============================================================================== >>> input coordinates: porin.pdb >>> molecular structure file: porin.mtf >>> parameter file 1 : CNS_TOPPAR:protein_rep.param >>> reflection file= porin.cv >>> spacegroup: R3 >>> cell dimensions: a= 104.400 b= 104.400 c= 124.250 alpha= 90 beta= 90 gamma= 120 >>> twinning operator= h,-h-k,-l twinning fraction= 0.304 >>> current wa= 256191 for target= twin_lsq >>> ncs= none >>> initial B-factor correction applied to fobs : >>> B11= -1.682 B22= -1.682 B33= 3.363 >>> B12= -2.765 B13= 0.000 B23= 0.000 >>> B-factor correction applied to coordinate array B: 6.895 >>> B-correction resolution: 6.0 - 2.25 >>> bulk solvent: density level= 0.371276 e/A^3, B-factor= 41.6062 A^2 =================================== summary ================================== resolution range: 500.0 - 2.25 A Twinned R-values: initial r= 0.2737 free_r= 0.2462 after B-factor and/or bulk solvent correction r= 0.1981 free_r= 0.2061 Monitor for target "twin_lsq" is R-value : working set= 0.1981 test set= 0.2061 luzzati coordinate error (5.0 - 2.25 A ): 0.26 A cross-validated luzzati coordinate error (5.0 - 2.25 A ): 0.27 A sigmaa coordinate error (5.0 - 2.25 A ): 0.25 A cross-validated sigmaa coordinate error (5.0 - 2.25 A ): 0.20 A rmsd bonds= 0.020606 with 42 bond violations > 0.05 rmsd angles= 2.78530 with 14 angle violations > 8.0 rmsd dihedrals= 28.86228 with 2 angle violations > 60.0 rmsd improper= 2.32829 with 215 angle violations > 3.0 ================================== B-factors ================================= average B-factor= 26.8951 minimum B-factor= 26.8951 maximum B-factor= 26.8951 B rmsd for bonded mainchain atoms= 0.000 B rmsd for bonded sidechain atoms= 0.000 B rmsd for angle mainchain atoms= 0.000 B rmsd for angle sidechain atoms= 0.000 current rweight= 0.00000000 ================================ diffraction data ============================ reflections with |Fobs|/sigma_F < 0.0 rejected reflections with |Fobs| > 10000 * rms(Fobs) rejected reflections with |Fobs|[h,-h-k,-l] = 0 rejected theoretical total number of refl. in resol. range: 23999 ( 100.0 % ) number of unobserved reflections (no entry or |F|=0): 66 ( 0.3 % ) number of reflections rejected: 43 ( 0.2 % ) total number of reflections used: 23890 ( 99.5 % ) number of reflections in working set: 21695 ( 90.4 % ) number of reflections in test set: 2195 ( 9.1 % ) =======> completeness Test set (test = 1): #bin | resolution range | #refl | 1 4.85 500.01 196 0.0817 2 3.85 4.85 187 0.0783 3 3.36 3.85 217 0.0901 4 3.05 3.36 211 0.0880 5 2.83 3.05 223 0.0939 6 2.67 2.83 239 0.0983 7 2.53 2.67 233 0.0985 8 2.42 2.53 215 0.0898 9 2.33 2.42 242 0.0998 10 2.25 2.33 232 0.0961 Working set: #bin | resolution range | #refl | 1 4.85 500.01 2128 0.8867 2 3.85 4.85 2179 0.9129 3 3.36 3.85 2188 0.9083 4 3.05 3.36 2188 0.9120 5 2.83 3.05 2153 0.9061 6 2.67 2.83 2192 0.9017 7 2.53 2.67 2132 0.9015 8 2.42 2.53 2179 0.9102 9 2.33 2.42 2182 0.9002 10 2.25 2.33 2174 0.9006 ============================= twinned R-values =============================== =======> R-values with |Fobs|/sigma cutoff= 0.0 Test set (test = 1): #bin | resolution range | #refl | 1 4.85 500.01 196 0.1872 2 3.85 4.85 187 0.1717 3 3.36 3.85 217 0.1881 4 3.05 3.36 211 0.2140 5 2.83 3.05 223 0.2117 6 2.67 2.83 239 0.2629 7 2.53 2.67 233 0.2254 8 2.42 2.53 215 0.2324 9 2.33 2.42 242 0.2253 10 2.25 2.33 232 0.2413 Working set: #bin | resolution range | #refl | 1 4.85 500.01 2128 0.1751 2 3.85 4.85 2179 0.1591 3 3.36 3.85 2188 0.1844 4 3.05 3.36 2188 0.1962 5 2.83 3.05 2153 0.2181 6 2.67 2.83 2192 0.2243 7 2.53 2.67 2132 0.2422 8 2.42 2.53 2179 0.2382 9 2.33 2.42 2182 0.2628 10 2.25 2.33 2174 0.2510 =========================== twinned sigmaa-values ============================ sigmaa calculated using cross-validated data (test set) number of bins for sigmaa calculation= 43 #bin | resolution range | #refl | 1 7.88 500.01 514 0.9073 2 6.26 7.88 553 0.9680 3 5.47 6.26 549 0.9510 4 4.97 5.47 540 0.9792 5 4.61 4.97 552 0.9759 6 4.34 4.61 554 0.9503 7 4.12 4.34 547 0.9683 8 3.94 4.12 568 0.9552 9 3.79 3.94 544 0.9122 10 3.66 3.79 545 0.9637 11 3.54 3.66 568 0.9630 12 3.44 3.54 559 0.9472 13 3.35 3.44 563 0.9409 14 3.27 3.35 549 0.9449 15 3.20 3.27 549 0.9250 16 3.13 3.20 576 0.9056 17 3.07 3.13 538 0.9450 18 3.01 3.07 574 0.9514 19 2.95 3.01 550 0.9086 20 2.90 2.95 552 0.9313 21 2.86 2.90 578 0.9489 22 2.81 2.86 528 0.8937 23 2.77 2.81 564 0.8838 24 2.73 2.77 573 0.9313 25 2.70 2.73 536 0.8959 26 2.66 2.70 585 0.9233 27 2.63 2.66 543 0.9355 28 2.60 2.63 574 0.9125 29 2.57 2.60 551 0.9093 30 2.54 2.57 553 0.9078 31 2.51 2.54 553 0.9372 32 2.48 2.51 568 0.8785 33 2.46 2.48 560 0.9023 34 2.43 2.46 550 0.9538 35 2.41 2.43 582 0.9432 36 2.39 2.41 533 0.9215 37 2.37 2.39 547 0.9209 38 2.34 2.37 572 0.9099 39 2.32 2.34 529 0.9211 40 2.30 2.32 587 0.9134 41 2.29 2.30 535 0.8925 42 2.27 2.29 580 0.9267 43 2.25 2.27 565 0.9167 ================================ detwinning ================================== data detwinned with: F_detwin = (Fo^2 - alpha*[Fo^2 + Fo'^2])/(1 - 2*alpha) Fo'[h,k,l] = Fo[h,-h-k,-l] alpha = 0.304 reflections rejected (I_detwin <= 0): 683 working set: 626 test set: 57 ============================ detwinned R-values ============================== resolution range: 500.0 - 2.25 A R-values: after detwinning r= 0.2637 free_r= 0.2764 =======> detwinned R-values with |Fobs|/sigma cutoff= 0.0 Test set (test = 1): #bin | resolution range | #refl | 1 4.85 500.01 195 0.2302 2 3.85 4.85 184 0.2302 3 3.36 3.85 215 0.2617 4 3.05 3.36 209 0.2895 5 2.83 3.05 221 0.2956 6 2.67 2.83 236 0.3624 7 2.53 2.67 226 0.2928 8 2.42 2.53 204 0.3196 9 2.33 2.42 230 0.3091 10 2.25 2.33 218 0.3091 Working set: #bin | resolution range | #refl | 1 4.85 500.01 2096 0.2197 2 3.85 4.85 2163 0.2177 3 3.36 3.85 2161 0.2497 4 3.05 3.36 2152 0.2657 5 2.83 3.05 2116 0.2949 6 2.67 2.83 2134 0.3006 7 2.53 2.67 2054 0.3175 8 2.42 2.53 2099 0.3264 9 2.33 2.42 2072 0.3375 10 2.25 2.33 2079 0.3311 ========================== detwinned sigmaa-values =========================== sigmaa calculated using cross-validated data (test set) number of bins for sigmaa calculation= 42 #bin | resolution range | #refl | 1 7.82 500.01 520 0.8883 2 6.21 7.82 551 0.9394 3 5.42 6.21 556 0.9286 4 4.93 5.42 554 0.9498 5 4.57 4.93 557 0.9613 6 4.30 4.57 559 0.9185 7 4.09 4.30 561 0.9433 8 3.91 4.09 577 0.9091 9 3.76 3.91 556 0.8735 10 3.63 3.76 557 0.9157 11 3.52 3.63 564 0.9243 12 3.42 3.52 562 0.9060 13 3.33 3.42 555 0.9230 14 3.25 3.33 578 0.8760 15 3.17 3.25 551 0.8426 16 3.10 3.17 562 0.8731 17 3.04 3.10 550 0.8961 18 2.98 3.04 587 0.8746 19 2.93 2.98 550 0.8624 20 2.88 2.93 579 0.8570 21 2.83 2.88 526 0.8735 22 2.79 2.83 580 0.8161 23 2.75 2.79 549 0.7865 24 2.71 2.75 559 0.7989 25 2.67 2.71 560 0.8455 26 2.64 2.67 563 0.9087 27 2.61 2.64 524 0.8870 28 2.58 2.61 563 0.8532 29 2.55 2.58 533 0.8483 30 2.52 2.55 573 0.8582 31 2.49 2.52 544 0.7931 32 2.46 2.49 540 0.8637 33 2.44 2.46 531 0.8956 34 2.41 2.44 578 0.8821 35 2.39 2.41 541 0.8568 36 2.37 2.39 534 0.8725 37 2.35 2.37 539 0.8397 38 2.33 2.35 536 0.8338 39 2.31 2.33 560 0.8689 40 2.29 2.31 515 0.8383 41 2.27 2.29 570 0.8573 42 2.25 2.27 560 0.8307 ============================ non-trans peptides ============================== there are no distorted or cis- peptide planes =============================== occupancies ================================== no atoms have zero occupancy ================================= geometry =================================== =======> bond violations (atom-i |atom-j ) dist. equil. delta energy const. (A 2 C |A 2 O ) 1.291 1.231 0.060 5.253 1480.000 (A 6 C |A 7 N ) 1.405 1.329 0.076 17.535 3020.408 (A 10 CD1 |A 10 CE1 ) 1.432 1.382 0.050 1.668 657.778 (A 31 C |A 31 O ) 1.301 1.231 0.070 7.234 1480.000 (A 31 CG |A 31 CD2 ) 1.471 1.521 -0.050 1.384 543.618 (A 39 CA |A 39 C ) 1.576 1.525 0.051 3.523 1342.404 (A 39 C |A 40 N ) 1.279 1.329 -0.050 7.645 3020.408 (A 50 CB |A 50 CG ) 1.462 1.520 -0.058 2.192 657.778 (A 53 CG |A 53 SD ) 1.872 1.803 0.069 2.469 512.111 (A 64 CA |A 64 CB ) 1.604 1.540 0.064 3.347 812.071 (A 64 CB |A 64 CG2 ) 1.580 1.521 0.059 1.865 543.618 (A 65 N |A 65 CA ) 1.524 1.458 0.066 7.084 1639.889 (A 66 C |A 66 O ) 1.286 1.231 0.055 4.474 1480.000 (A 70 N |A 70 CA ) 1.384 1.458 -0.074 8.964 1639.889 (A 70 CD |A 70 OE1 ) 1.295 1.231 0.064 6.134 1480.000 (A 72 CD1 |A 72 NE1 ) 1.427 1.374 0.053 3.731 1342.404 (A 72 NE1 |A 72 CE2 ) 1.318 1.370 -0.052 13.326 4892.562 (A 73 N |A 73 CA ) 1.401 1.458 -0.057 5.293 1639.889 (A 79 N |A 79 CA ) 1.407 1.458 -0.051 4.207 1639.889 (A 82 N |A 82 CA ) 1.393 1.458 -0.065 6.895 1639.889 (A 88 CA |A 88 CB ) 1.571 1.521 0.050 1.367 543.618 (A 90 CG |A 90 OD1 ) 1.193 1.249 -0.056 5.055 1639.889 (A 94 CG |A 94 CD2 ) 1.582 1.521 0.061 2.025 543.618 (A 95 N |A 95 CA ) 1.512 1.458 0.054 4.847 1639.889 (A 95 CB |A 95 CG2 ) 1.598 1.521 0.077 3.189 543.618 (A 104 CA |A 104 CB ) 1.596 1.521 0.075 3.067 543.618 (A 105 CA |A 105 C ) 1.578 1.525 0.053 3.771 1342.404 (A 106 N |A 106 CA ) 1.396 1.458 -0.062 6.399 1639.889 (A 122 C |A 123 N ) 1.258 1.329 -0.071 15.142 3020.408 (A 146 CA |A 146 C ) 1.577 1.525 0.052 3.590 1342.404 (A 170 CD1 |A 170 NE1 ) 1.431 1.374 0.057 4.388 1342.404 (A 170 NE1 |A 170 CE2 ) 1.309 1.370 -0.061 18.057 4892.562 (A 185 C |A 185 O ) 1.285 1.231 0.054 4.271 1480.000 (A 196 C |A 197 N ) 1.266 1.329 -0.063 11.906 3020.408 (A 212 CD1 |A 212 NE1 ) 1.428 1.374 0.054 3.928 1342.404 (A 212 NE1 |A 212 CE2 ) 1.313 1.370 -0.057 16.174 4892.562 (A 233 N |A 233 CA ) 1.502 1.451 0.051 5.957 2312.500 (A 242 CB |A 242 OG ) 1.489 1.417 0.072 7.575 1480.000 (A 251 N |A 251 CA ) 1.393 1.458 -0.065 6.896 1639.889 (A 253 C |A 254 N ) 1.395 1.329 0.066 13.336 3020.408 (A 262 CA |A 262 CB ) 1.574 1.521 0.053 1.514 543.618 (A 284 N |A 284 CA ) 1.400 1.451 -0.051 6.013 2312.500 =======> angle violations (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 6 C |A 7 N |A 7 CA ) 111.854 121.700 -9.846 17.714 599.823 (A 69 C |A 70 N |A 70 CA ) 130.159 121.700 8.459 13.073 599.823 (A 92 C |A 92 CA |A 92 CB ) 97.552 109.100 -11.548 16.313 401.534 (A 130 CA |A 130 CB |A 130 CG ) 123.567 113.900 9.667 17.076 599.823 (A 137 C |A 137 CA |A 137 CB ) 118.564 110.100 8.464 11.747 538.345 (A 166 C |A 166 CA |A 166 CB ) 100.240 109.100 -8.860 9.601 401.534 (A 201 CB |A 201 CG |A 201 CD ) 119.500 111.300 8.200 7.525 367.377 (A 204 N |A 204 CA |A 204 C ) 101.061 111.200 -10.139 7.762 247.886 (A 206 N |A 206 CA |A 206 C ) 120.989 112.500 8.489 5.073 231.085 (A 210 C |A 211 N |A 211 CA ) 113.376 121.700 -8.324 12.660 599.823 (A 214 N |A 214 CA |A 214 C ) 102.113 111.200 -9.087 6.235 247.886 (A 226 CA |A 226 CB |A 226 CG ) 107.604 116.300 -8.696 3.655 158.647 (A 262 N |A 262 CA |A 262 C ) 101.691 111.200 -9.509 6.827 247.886 (A 278 C |A 278 CA |A 278 CB ) 100.617 110.100 -9.483 14.748 538.345 =======> improper angle violations (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period (A 2 CA |A 2 N |A 2 C |A 2 CB ) 31.253 35.264 4.012 3.677 750.000 0 (A 3 CA |A 3 N |A 3 C |A 3 CB ) 27.892 35.264 7.372 12.417 750.000 0 (A 4 CG |A 4 CD2 |A 4 CD1 |A 4 CB ) 31.155 35.264 4.109 3.858 750.000 0 (A 5 CA |A 5 N |A 5 C |A 5 CB ) 30.171 35.264 5.093 5.926 750.000 0 (A 6 C |A 6 CA |A 7 N |A 6 O ) -4.331 0.000 4.331 4.286 750.000 0 (A 9 CA |A 9 N |A 9 C |A 9 CB ) 29.867 35.264 5.397 6.655 750.000 0 (A 8 C |A 8 CA |A 9 N |A 8 O ) 4.700 0.000 -4.700 5.047 750.000 0 (A 10 CG |A 10 CD1 |A 10 CE1 |A 10 CZ ) -3.290 0.000 3.290 2.472 750.000 0 (A 10 CE1 |A 10 CZ |A 10 CE2 |A 10 CD2 ) 5.026 0.000 -5.026 5.771 750.000 0 (A 10 CZ |A 10 CE2 |A 10 CD2 |A 10 CG ) -6.698 0.000 6.698 10.251 750.000 0 (A 10 CE2 |A 10 CD2 |A 10 CG |A 10 CD1 ) 3.087 0.000 -3.087 2.177 750.000 0 (A 10 C |A 10 CA |A 11 N |A 10 O ) 6.032 0.000 -6.032 8.312 750.000 0 (A 13 CA |A 13 N |A 13 C |A 13 CB ) 32.172 35.264 3.092 2.185 750.000 0 (A 13 CD |A 13 OE1 |A 13 NE2 |A 13 CG ) 3.161 0.000 -3.161 2.283 750.000 0 (A 13 C |A 13 CA |A 14 N |A 13 O ) 4.231 0.000 -4.231 4.090 750.000 0 (A 17 CA |A 17 N |A 17 C |A 17 CB ) 32.110 35.264 3.155 2.274 750.000 0 (A 18 CA |A 18 N |A 18 C |A 18 CB ) 40.534 35.264 -5.269 6.344 750.000 0 (A 18 C |A 18 CA |A 19 N |A 18 O ) 5.009 0.000 -5.009 5.733 750.000 0 (A 20 CA |A 20 N |A 20 C |A 20 CB ) 32.108 35.264 3.157 2.277 750.000 0 (A 20 CB |A 20 CG2 |A 20 CG1 |A 20 CA ) 31.380 35.264 3.885 3.448 750.000 0 (A 22 CA |A 22 N |A 22 C |A 22 CB ) 29.967 35.264 5.298 6.412 750.000 0 (A 22 CG |A 22 CD2 |A 22 CD1 |A 22 CB ) 30.868 35.264 4.396 4.415 750.000 0 (A 22 C |A 22 CA |A 23 N |A 22 O ) 5.977 0.000 -5.977 8.161 750.000 0 (A 25 CA |A 25 N |A 25 C |A 25 CB ) 38.527 35.264 -3.262 2.432 750.000 0 (A 26 CB |A 26 CG1 |A 26 CG2 |A 26 CA ) 31.375 35.264 3.890 3.457 750.000 0 (A 26 C |A 26 CA |A 27 N |A 26 O ) -7.124 0.000 7.124 11.595 750.000 0 (A 28 CA |A 28 N |A 28 C |A 28 CB ) 32.225 35.264 3.039 2.110 750.000 0 (A 29 C |A 29 CA |A 30 N |A 29 O ) -3.799 0.000 3.799 3.298 750.000 0 (A 31 CA |A 31 N |A 31 C |A 31 CB ) 29.815 35.264 5.449 6.785 750.000 0 (A 31 CG |A 31 CD2 |A 31 CD1 |A 31 CB ) 31.924 35.264 3.341 2.550 750.000 0 (A 30 C |A 30 CA |A 31 N |A 30 O ) 4.518 0.000 -4.518 4.664 750.000 0 (A 32 CA |A 32 N |A 32 C |A 32 CB ) 30.491 35.264 4.773 5.205 750.000 0 (A 31 C |A 31 CA |A 32 N |A 31 O ) 6.601 0.000 -6.601 9.955 750.000 0 (A 33 CA |A 33 N |A 33 C |A 33 CB ) 32.218 35.264 3.047 2.121 750.000 0 (A 33 CB |A 33 CG1 |A 33 CG2 |A 33 CA ) 31.288 35.264 3.976 3.612 750.000 0 (A 33 C |A 33 CA |A 34 N |A 33 O ) -3.889 0.000 3.889 3.455 750.000 0 (A 34 C |A 34 CA |A 35 N |A 34 O ) -5.984 0.000 5.984 8.180 750.000 0 (A 40 CD |A 40 OE1 |A 40 OE2 |A 40 CG ) -3.484 0.000 3.484 2.774 750.000 0 (A 40 C |A 40 CA |A 41 N |A 40 O ) 4.055 0.000 -4.055 3.756 750.000 0 (A 42 CA |A 42 N |A 42 C |A 42 CB ) 29.070 35.264 6.194 8.766 750.000 0 (A 45 CB |A 45 CG2 |A 45 CG1 |A 45 CA ) 32.073 35.264 3.192 2.327 750.000 0 (A 46 CB |A 46 OG1 |A 46 CG2 |A 46 CA ) 38.783 35.264 -3.518 2.828 750.000 0 (A 45 C |A 45 CA |A 46 N |A 45 O ) 3.106 0.000 -3.106 2.205 750.000 0 (A 46 C |A 46 CA |A 47 N |A 46 O ) 6.445 0.000 -6.445 9.490 750.000 0 (A 49 CA |A 49 N |A 49 C |A 49 CB ) 31.833 35.264 3.431 2.690 750.000 0 (A 50 CA |A 50 N |A 50 C |A 50 CB ) 31.885 35.264 3.379 2.609 750.000 0 (A 51 C |A 51 CA |A 52 N |A 51 O ) -3.497 0.000 3.497 2.794 750.000 0 (A 53 CA |A 53 N |A 53 C |A 53 CB ) 31.445 35.264 3.819 3.332 750.000 0 (A 54 CA |A 54 N |A 54 C |A 54 CB ) 30.734 35.264 4.530 4.689 750.000 0 (A 53 C |A 53 CA |A 54 N |A 53 O ) 4.034 0.000 -4.034 3.718 750.000 0 (A 55 CG |A 55 CD1 |A 55 CD2 |A 55 CB ) 3.495 0.000 -3.495 2.791 750.000 0 (A 55 CD2 |A 55 CE2 |A 55 CZ2 |A 55 CH2 ) 4.237 0.000 -4.237 4.102 750.000 0 (A 55 CE2 |A 55 CZ2 |A 55 CH2 |A 55 CZ3 ) -4.107 0.000 4.107 3.853 750.000 0 (A 55 CZ2 |A 55 CH2 |A 55 CZ3 |A 55 CE3 ) 5.238 0.000 -5.238 6.269 750.000 0 (A 55 CH2 |A 55 CZ3 |A 55 CE3 |A 55 CD2 ) -5.879 0.000 5.879 7.896 750.000 0 (A 55 CZ3 |A 55 CE3 |A 55 CD2 |A 55 CE2 ) 5.536 0.000 -5.536 7.001 750.000 0 (A 55 CE3 |A 55 CD2 |A 55 CE2 |A 55 CZ2 ) -4.931 0.000 4.931 5.556 750.000 0 (A 55 CG |A 55 CD1 |A 55 NE1 |A 55 CE2 ) 3.396 0.000 -3.396 0.351 100.000 0 (A 55 CD2 |A 55 CG |A 55 CD1 |A 55 NE1 ) -3.507 0.000 3.507 2.811 750.000 0 (A 56 C |A 56 CA |A 57 N |A 56 O ) 4.522 0.000 -4.522 4.672 750.000 0 (A 64 CA |A 64 N |A 64 C |A 64 CB ) 38.384 35.264 -3.120 2.223 750.000 0 (A 66 C |A 66 CA |A 67 N |A 66 O ) 3.783 0.000 -3.783 3.270 750.000 0 (A 68 C |A 68 CA |A 69 N |A 68 O ) -4.872 0.000 4.872 5.424 750.000 0 (A 69 C |A 69 CA |A 70 N |A 69 O ) -4.693 0.000 4.693 5.032 750.000 0 (A 70 C |A 70 CA |A 71 N |A 70 O ) -3.306 0.000 3.306 2.497 750.000 0 (A 72 CA |A 72 N |A 72 C |A 72 CB ) 31.483 35.264 3.781 3.267 750.000 0 (A 73 C |A 73 CA |A 74 N |A 73 O ) 3.114 0.000 -3.114 2.216 750.000 0 (A 77 C |A 77 CA |A 78 N |A 77 O ) 3.557 0.000 -3.557 2.890 750.000 0 (A 79 CA |A 79 N |A 79 C |A 79 CB ) 32.191 35.264 3.073 2.158 750.000 0 (A 78 C |A 78 CA |A 79 N |A 78 O ) -5.672 0.000 5.672 7.351 750.000 0 (A 80 CB |A 80 CG2 |A 80 CG1 |A 80 CA ) 31.679 35.264 3.585 2.937 750.000 0 (A 81 CA |A 81 N |A 81 C |A 81 CB ) 32.191 35.264 3.073 2.157 750.000 0 (A 82 CA |A 82 N |A 82 C |A 82 CB ) 39.073 35.264 -3.809 3.314 750.000 0 (A 82 CB |A 82 CG2 |A 82 CG1 |A 82 CA ) 32.098 35.264 3.167 2.291 750.000 0 (A 81 C |A 81 CA |A 82 N |A 81 O ) 4.421 0.000 -4.421 4.465 750.000 0 (A 84 CA |A 84 N |A 84 C |A 84 CB ) 39.888 35.264 -4.623 4.884 750.000 0 (A 85 CB |A 85 CG2 |A 85 CG1 |A 85 CA ) 31.613 35.264 3.651 3.046 750.000 0 (A 87 C |A 87 CA |A 88 N |A 87 O ) -3.032 0.000 3.032 2.100 750.000 0 (A 89 CA |A 89 N |A 89 C |A 89 CB ) 38.828 35.264 -3.564 2.902 750.000 0 (A 89 CG |A 89 CD1 |A 89 CE1 |A 89 CZ ) 3.132 0.000 -3.132 2.241 750.000 0 (A 89 CD1 |A 89 CE1 |A 89 CZ |A 89 CE2 ) -3.071 0.000 3.071 2.155 750.000 0 (A 89 C |A 89 CA |A 90 N |A 89 O ) 3.428 0.000 -3.428 2.685 750.000 0 (A 91 CA |A 91 N |A 91 C |A 91 CB ) 39.561 35.264 -4.297 4.219 750.000 0 (A 92 CA |A 92 N |A 92 C |A 92 CB ) 39.422 35.264 -4.158 3.949 750.000 0 (A 92 CB |A 92 CG2 |A 92 CG1 |A 92 CA ) 31.571 35.264 3.693 3.116 750.000 0 (A 91 C |A 91 CA |A 92 N |A 91 O ) 3.917 0.000 -3.917 3.505 750.000 0 (A 94 CA |A 94 N |A 94 C |A 94 CB ) 30.645 35.264 4.620 4.875 750.000 0 (A 97 C |A 97 CA |A 98 N |A 97 O ) -5.773 0.000 5.773 7.615 750.000 0 (A 99 CA |A 99 N |A 99 C |A 99 CB ) 29.269 35.264 5.996 8.213 750.000 0 (A 98 C |A 98 CA |A 99 N |A 98 O ) 3.382 0.000 -3.382 2.614 750.000 0 (A 102 CA |A 102 N |A 102 C |A 102 CB ) 31.450 35.264 3.814 3.324 750.000 0 (A 106 C |A 106 CA |A 107 N |A 106 O ) -5.356 0.000 5.356 6.555 750.000 0 (A 108 C |A 108 CA |A 109 N |A 108 O ) -4.382 0.000 4.382 4.388 750.000 0 (A 110 C |A 110 CA |A 111 N |A 110 O ) -3.718 0.000 3.718 3.158 750.000 0 (A 114 C |A 114 CA |A 115 N |A 114 O ) -3.306 0.000 3.306 2.497 750.000 0 (A 117 CG |A 117 CD1 |A 117 CE1 |A 117 CZ ) -3.716 0.000 3.716 0.421 100.000 0 (A 117 CD1 |A 117 CE1 |A 117 CZ |A 117 CE2 ) 5.808 0.000 -5.808 7.707 750.000 0 (A 117 CE1 |A 117 CZ |A 117 CE2 |A 117 CD2 ) -3.417 0.000 3.417 2.668 750.000 0 (A 117 CE2 |A 117 CD2 |A 117 CG |A 117 CD1 ) 3.203 0.000 -3.203 2.343 750.000 0 (A 116 C |A 116 CA |A 117 N |A 116 O ) 3.675 0.000 -3.675 3.086 750.000 0 (A 123 CA |A 123 N |A 123 C |A 123 CB ) 30.251 35.264 5.013 5.742 750.000 0 (A 127 CG |A 127 CD2 |A 127 CD1 |A 127 CB ) 31.223 35.264 4.041 3.731 750.000 0 (A 128 CA |A 128 N |A 128 C |A 128 CB ) 31.410 35.264 3.855 3.395 750.000 0 (A 129 C |A 129 CA |A 130 N |A 129 O ) 6.571 0.000 -6.571 9.864 750.000 0 (A 131 CA |A 131 N |A 131 C |A 131 CB ) 31.857 35.264 3.407 2.653 750.000 0 (A 133 CB |A 133 CG1 |A 133 CG2 |A 133 CA ) 31.788 35.264 3.476 2.760 750.000 0 (A 134 CA |A 134 N |A 134 C |A 134 CB ) 30.235 35.264 5.029 5.778 750.000 0 (A 133 C |A 133 CA |A 134 N |A 133 O ) 3.789 0.000 -3.789 3.280 750.000 0 (A 137 CA |A 137 N |A 137 C |A 137 CB ) 31.492 35.264 3.772 3.251 750.000 0 (A 136 C |A 136 CA |A 137 N |A 136 O ) -3.187 0.000 3.187 2.320 750.000 0 (A 139 CA |A 139 N |A 139 C |A 139 CB ) 30.685 35.264 4.580 4.791 750.000 0 (A 139 CB |A 139 CG1 |A 139 CG2 |A 139 CA ) 31.498 35.264 3.766 3.241 750.000 0 (A 140 CA |A 140 N |A 140 C |A 140 CB ) 31.686 35.264 3.579 2.926 750.000 0 (A 142 CB |A 142 CG2 |A 142 CG1 |A 142 CA ) 31.076 35.264 4.188 4.008 750.000 0 (A 142 C |A 142 CA |A 143 N |A 142 O ) -3.887 0.000 3.887 3.452 750.000 0 (A 144 CG |A 144 CD2 |A 144 CD1 |A 144 CB ) 31.240 35.264 4.025 3.700 750.000 0 (A 145 CG |A 145 CD1 |A 145 CE1 |A 145 CZ ) -3.168 0.000 3.168 0.306 100.000 0 (A 145 CD1 |A 145 CE1 |A 145 CZ |A 145 CE2 ) 4.876 0.000 -4.876 5.431 750.000 0 (A 144 C |A 144 CA |A 145 N |A 144 O ) -4.766 0.000 4.766 5.189 750.000 0 (A 145 C |A 145 CA |A 146 N |A 145 O ) -3.325 0.000 3.325 2.526 750.000 0 (A 147 CA |A 147 N |A 147 C |A 147 CB ) 30.950 35.264 4.315 4.253 750.000 0 (A 146 C |A 146 CA |A 147 N |A 146 O ) 4.713 0.000 -4.713 5.074 750.000 0 (A 149 CB |A 149 CG2 |A 149 CG1 |A 149 CA ) 31.366 35.264 3.899 3.472 750.000 0 (A 150 CA |A 150 N |A 150 C |A 150 CB ) 39.074 35.264 -3.810 3.316 750.000 0 (A 150 CG |A 150 OD1 |A 150 OD2 |A 150 CB ) -4.228 0.000 4.228 4.085 750.000 0 (A 155 CB |A 155 CG2 |A 155 CG1 |A 155 CA ) 30.875 35.264 4.389 4.401 750.000 0 (A 158 CA |A 158 N |A 158 C |A 158 CB ) 38.378 35.264 -3.114 2.215 750.000 0 (A 159 CG |A 159 CD2 |A 159 CD1 |A 159 CB ) 31.435 35.264 3.830 3.351 750.000 0 (A 160 CA |A 160 N |A 160 C |A 160 CB ) 31.272 35.264 3.993 3.642 750.000 0 (A 160 CB |A 160 CG2 |A 160 CG1 |A 160 CA ) 30.548 35.264 4.717 5.082 750.000 0 (A 164 CA |A 164 N |A 164 C |A 164 CB ) 31.415 35.264 3.849 3.385 750.000 0 (A 164 CE2 |A 164 CD2 |A 164 CG |A 164 CD1 ) 4.228 0.000 -4.228 4.085 750.000 0 (A 164 CD2 |A 164 CG |A 164 CD1 |A 164 CE1 ) -4.095 0.000 4.095 3.831 750.000 0 (A 163 C |A 163 CA |A 164 N |A 163 O ) 3.406 0.000 -3.406 2.650 750.000 0 (A 166 CA |A 166 N |A 166 C |A 166 CB ) 39.422 35.264 -4.158 3.950 750.000 0 (A 166 CB |A 166 CG1 |A 166 CG2 |A 166 CA ) 31.317 35.264 3.948 3.560 750.000 0 (A 169 CA |A 169 N |A 169 C |A 169 CB ) 29.722 35.264 5.542 7.017 750.000 0 (A 169 C |A 169 CA |A 170 N |A 169 O ) 5.680 0.000 -5.680 7.370 750.000 0 (A 172 CA |A 172 N |A 172 C |A 172 CB ) 29.575 35.264 5.690 7.396 750.000 0 (A 177 CG |A 177 CD2 |A 177 CD1 |A 177 CB ) 31.592 35.264 3.672 3.081 750.000 0 (A 179 C |A 179 CA |A 180 N |A 179 O ) -5.268 0.000 5.268 6.340 750.000 0 (A 180 C |A 180 CA |A 181 N |A 180 O ) -6.813 0.000 6.813 10.606 750.000 0 (A 183 CB |A 183 OG1 |A 183 CG2 |A 183 CA ) 31.579 35.264 3.685 3.102 750.000 0 (A 183 C |A 183 CA |A 184 N |A 183 O ) 5.803 0.000 -5.803 7.695 750.000 0 (A 185 CA |A 185 N |A 185 C |A 185 CB ) 31.045 35.264 4.219 4.067 750.000 0 (A 185 C |A 185 CA |A 186 N |A 185 O ) 3.986 0.000 -3.986 3.629 750.000 0 (A 188 CA |A 188 N |A 188 C |A 188 CB ) 31.761 35.264 3.504 2.805 750.000 0 (A 188 CB |A 188 CG1 |A 188 CG2 |A 188 CA ) 31.932 35.264 3.333 2.538 750.000 0 (A 189 CB |A 189 CG2 |A 189 CG1 |A 189 CA ) 30.007 35.264 5.258 6.316 750.000 0 (A 190 CA |A 190 N |A 190 C |A 190 CB ) 30.901 35.264 4.364 4.351 750.000 0 (A 190 C |A 190 CA |A 191 N |A 190 O ) -3.981 0.000 3.981 3.621 750.000 0 (A 192 CA |A 192 N |A 192 C |A 192 CB ) 31.770 35.264 3.494 2.789 750.000 0 (A 191 C |A 191 CA |A 192 N |A 191 O ) 3.526 0.000 -3.526 2.840 750.000 0 (A 192 C |A 192 CA |A 193 N |A 192 O ) 3.586 0.000 -3.586 2.938 750.000 0 (A 196 C |A 196 CA |A 197 N |A 196 O ) 4.615 0.000 -4.615 4.867 750.000 0 (A 198 C |A 198 CA |A 199 N |A 198 O ) 3.511 0.000 -3.511 2.816 750.000 0 (A 200 CG |A 200 CD1 |A 200 CD2 |A 200 CB ) -3.100 0.000 3.100 2.196 750.000 0 (A 202 CA |A 202 N |A 202 C |A 202 CB ) 31.134 35.264 4.131 3.898 750.000 0 (A 202 C |A 202 CA |A 203 N |A 202 O ) -3.077 0.000 3.077 2.163 750.000 0 (A 204 CG |A 204 OD1 |A 204 OD2 |A 204 CB ) 3.250 0.000 -3.250 2.413 750.000 0 (A 207 CA |A 207 N |A 207 C |A 207 CB ) 30.221 35.264 5.043 5.811 750.000 0 (A 207 CB |A 207 OG1 |A 207 CG2 |A 207 CA ) 31.667 35.264 3.597 2.956 750.000 0 (A 210 CA |A 210 N |A 210 C |A 210 CB ) 40.017 35.264 -4.753 5.161 750.000 0 (A 209 C |A 209 CA |A 210 N |A 209 O ) -3.134 0.000 3.134 2.245 750.000 0 (A 212 C |A 212 CA |A 213 N |A 212 O ) -4.058 0.000 4.058 3.763 750.000 0 (A 215 CA |A 215 N |A 215 C |A 215 CB ) 30.700 35.264 4.565 4.760 750.000 0 (A 218 CA |A 218 N |A 218 C |A 218 CB ) 39.786 35.264 -4.522 4.672 750.000 0 (A 220 C |A 220 CA |A 221 N |A 220 O ) 3.525 0.000 -3.525 2.840 750.000 0 (A 222 CA |A 222 N |A 222 C |A 222 CB ) 31.739 35.264 3.526 2.840 750.000 0 (A 223 CA |A 223 N |A 223 C |A 223 CB ) 38.431 35.264 -3.167 2.291 750.000 0 (A 224 CA |A 224 N |A 224 C |A 224 CB ) 31.632 35.264 3.632 3.014 750.000 0 (A 224 CB |A 224 CG2 |A 224 CG1 |A 224 CA ) 30.949 35.264 4.316 4.255 750.000 0 (A 223 C |A 223 CA |A 224 N |A 223 O ) -4.132 0.000 4.132 3.902 750.000 0 (A 225 C |A 225 CA |A 226 N |A 225 O ) -3.762 0.000 3.762 3.234 750.000 0 (A 231 CA |A 231 N |A 231 C |A 231 CB ) 30.213 35.264 5.051 5.830 750.000 0 (A 234 CA |A 234 N |A 234 C |A 234 CB ) 31.365 35.264 3.900 3.474 750.000 0 (A 235 CA |A 235 N |A 235 C |A 235 CB ) 27.266 35.264 7.999 14.617 750.000 0 (A 235 CB |A 235 OG1 |A 235 CG2 |A 235 CA ) 28.946 35.264 6.318 9.120 750.000 0 (A 236 CA |A 236 N |A 236 C |A 236 CB ) 29.637 35.264 5.627 7.234 750.000 0 (A 237 CA |A 237 N |A 237 C |A 237 CB ) 31.285 35.264 3.979 3.617 750.000 0 (A 237 CB |A 237 CG2 |A 237 CG1 |A 237 CA ) 31.368 35.264 3.897 3.469 750.000 0 (A 241 CA |A 241 N |A 241 C |A 241 CB ) 31.904 35.264 3.360 2.580 750.000 0 (A 241 CB |A 241 CG2 |A 241 CG1 |A 241 CA ) 30.891 35.264 4.374 4.371 750.000 0 (A 241 C |A 241 CA |A 242 N |A 241 O ) 3.285 0.000 -3.285 2.466 750.000 0 (A 244 CA |A 244 N |A 244 C |A 244 CB ) 30.639 35.264 4.626 4.888 750.000 0 (A 249 C |A 249 CA |A 250 N |A 249 O ) -3.077 0.000 3.077 2.163 750.000 0 (A 251 CA |A 251 N |A 251 C |A 251 CB ) 38.739 35.264 -3.474 2.758 750.000 0 (A 253 CA |A 253 N |A 253 C |A 253 CB ) 30.134 35.264 5.130 6.013 750.000 0 (A 259 CA |A 259 N |A 259 C |A 259 CB ) 32.210 35.264 3.055 2.132 750.000 0 (A 259 CE2 |A 259 CD2 |A 259 CG |A 259 CD1 ) 3.036 0.000 -3.036 2.106 750.000 0 (A 261 CD2 |A 261 CG |A 261 CD1 |A 261 CE1 ) -4.429 0.000 4.429 4.482 750.000 0 (A 260 C |A 260 CA |A 261 N |A 260 O ) 4.318 0.000 -4.318 4.260 750.000 0 (A 261 C |A 261 CA |A 262 N |A 261 O ) 3.717 0.000 -3.717 3.156 750.000 0 (A 264 C |A 264 CA |A 265 N |A 264 O ) 6.522 0.000 -6.522 9.717 750.000 0 (A 266 CA |A 266 N |A 266 C |A 266 CB ) 38.534 35.264 -3.269 2.442 750.000 0 (A 265 C |A 265 CA |A 266 N |A 265 O ) -5.338 0.000 5.338 6.510 750.000 0 (A 267 CB |A 267 CG2 |A 267 CG1 |A 267 CA ) 31.827 35.264 3.438 2.700 750.000 0 (A 270 CA |A 270 N |A 270 C |A 270 CB ) 29.631 35.264 5.634 7.251 750.000 0 (A 270 C |A 270 CA |A 271 N |A 270 O ) 3.220 0.000 -3.220 2.369 750.000 0 (A 278 CA |A 278 N |A 278 C |A 278 CB ) 42.105 35.264 -6.841 10.692 750.000 0 (A 280 CB |A 280 CG2 |A 280 CG1 |A 280 CA ) 30.834 35.264 4.430 4.483 750.000 0 (A 283 CA |A 283 N |A 283 C |A 283 CB ) 30.136 35.264 5.129 6.009 750.000 0 (A 282 C |A 282 CA |A 283 N |A 282 O ) -3.913 0.000 3.913 3.499 750.000 0 (A 285 CA |A 285 N |A 285 C |A 285 CB ) 38.743 35.264 -3.479 2.765 750.000 0 (A 285 CB |A 285 CG2 |A 285 CG1 |A 285 CA ) 31.303 35.264 3.962 3.586 750.000 0 (A 287 CE1 |A 287 CZ |A 287 CE2 |A 287 CD2 ) -3.483 0.000 3.483 2.771 750.000 0 (A 287 CZ |A 287 CE2 |A 287 CD2 |A 287 CG ) 3.841 0.000 -3.841 3.371 750.000 0 (A 286 C |A 286 CA |A 287 N |A 286 O ) -4.232 0.000 4.232 4.092 750.000 0 (A 288 CA |A 288 N |A 288 C |A 288 CB ) 31.756 35.264 3.508 2.812 750.000 0 (A 289 CA |A 289 N |A 289 C |A 289 CB ) 28.621 35.264 6.644 10.084 750.000 0 (A 289 CG |A 289 CD1 |A 289 CE1 |A 289 CZ ) 3.111 0.000 -3.111 2.210 750.000 0 (A 289 CZ |A 289 CE2 |A 289 CD2 |A 289 CG ) 4.969 0.000 -4.969 5.641 750.000 0 (A 289 CE2 |A 289 CD2 |A 289 CG |A 289 CD1 ) -4.262 0.000 4.262 4.149 750.000 0 (A 288 C |A 288 CA |A 289 N |A 288 O ) 8.214 0.000 -8.214 15.414 750.000 0 (A 289 C |A 289 CA |A 289 OXT |A 289 O ) 14.885 0.000 -14.885 50.622 750.000 0 =======> dihedral angle violations (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period (A 1 CB |A 1 CG |A 1 SD |A 1 CE ) -11.417 -90.000 -78.583 9.608 5.000 2 (A 174 CB |A 174 CG |A 174 SD |A 174 CE ) -179.700 -90.000 89.700 10.000 5.000 2 ============================== close contacts ================================ atoms "A -28 -SER -OG " and "A -103 -GLU -OE2 " 2.4763 A apart atoms "A -122 -ASP -OD1 " and "A -124 -SER -OG " 2.4482 A apart atoms "A -238 -ARG -NE " and "A -258 -ASP -OD2 " 2.4766 A apart atoms "A -158 -SER -OG " and "A -158 -SER -C " 2.4613 A apart atoms "A -204 -ASP -N " and "A -205 -ALA -N " 2.3401 A apart atoms "A -262 -ALA -N " and "A -262 -ALA -O " 2.4853 A apart atoms "A -39 -THR -OG1 " and "A -288 -ASP -O "(XSYM# 2) 2.4799 A apart ============================= crystal contacts =============================== atoms "A -1 -MET -C " and "A -289 -PHE -O "(XSYM# 2) 3.4282 A apart atoms "A -1 -MET -N " and "A -289 -PHE -CB "(XSYM# 2) 3.4636 A apart atoms "A -1 -MET -N " and "A -289 -PHE -O "(XSYM# 2) 2.6749 A apart atoms "A -1 -MET -CA " and "A -289 -PHE -O "(XSYM# 2) 3.3153 A apart atoms "A -2 -ILE -CD1 " and "A -4 -LEU -CB "(XSYM# 2) 3.4633 A apart atoms "A -2 -ILE -CD1 " and "A -4 -LEU -C "(XSYM# 2) 3.4540 A apart atoms "A -2 -ILE -CD1 " and "A -5 -ASN -N "(XSYM# 2) 3.4873 A apart atoms "A -39 -THR -OG1 " and "A -287 -PHE -CB "(XSYM# 2) 3.4295 A apart atoms "A -39 -THR -OG1 " and "A -288 -ASP -C "(XSYM# 2) 3.4211 A apart atoms "A -39 -THR -OG1 " and "A -288 -ASP -O "(XSYM# 2) 2.4799 A apart atoms "A -47 -PHE -CB " and "A -287 -PHE -CG "(XSYM# 2) 3.4193 A apart atoms "A -48 -GLY -O " and "A -287 -PHE -CZ "(XSYM# 2) 3.4020 A apart atoms "A -10 -PHE -CZ " and "A -73 -THR -OG1 "(XSYM# 3) 3.2527 A apart atoms "A -21 -GLY -O " and "A -155 -VAL -CA "(XSYM# 3) 3.4524 A apart atoms "A -21 -GLY -O " and "A -156 -ASP -N "(XSYM# 3) 2.9794 A apart atoms "A -22 -LEU -CA " and "A -154 -THR -O "(XSYM# 3) 3.2214 A apart atoms "A -22 -LEU -CD2 " and "A -154 -THR -O "(XSYM# 3) 3.4935 A apart atoms "A -23 -GLU -N " and "A -154 -THR -O "(XSYM# 3) 2.8848 A apart atoms "A -23 -GLU -OE2 " and "A -157 -SER -N "(XSYM# 3) 3.1613 A apart atoms "A -23 -GLU -OE2 " and "A -157 -SER -OG "(XSYM# 3) 3.2038 A apart atoms "A -27 -ILE -N " and "A -153 -GLN -OE1 "(XSYM# 3) 2.9569 A apart atoms "A -27 -ILE -CD1 " and "A -131 -ASN -ND2 "(XSYM# 3) 3.3292 A apart atoms "A -27 -ILE -O " and "A -153 -GLN -NE2 "(XSYM# 3) 2.8929 A apart atoms "A -29 -SER -OG " and "A -71 -PHE -CE1 "(XSYM# 3) 3.4680 A apart atoms "A -30 -ARG -O " and "A -71 -PHE -CE2 "(XSYM# 3) 3.1814 A apart atoms "A -30 -ARG -O " and "A -71 -PHE -CZ "(XSYM# 3) 3.2548 A apart atoms "A -58 -GLY -CA " and "A -128 -ASP -O "(XSYM# 3) 3.4237 A apart atoms "A -58 -GLY -CA " and "A -129 -ASN -OD1 "(XSYM# 3) 3.3751 A apart atoms "A -61 -PHE -N " and "A -128 -ASP -CG "(XSYM# 3) 3.4967 A apart atoms "A -61 -PHE -N " and "A -128 -ASP -OD1 "(XSYM# 3) 2.8648 A apart atoms "A -61 -PHE -CA " and "A -122 -ASP -O "(XSYM# 3) 3.4815 A apart atoms "A -61 -PHE -CA " and "A -128 -ASP -OD1 "(XSYM# 3) 3.2268 A apart atoms "A -61 -PHE -O " and "A -121 -TYR -CA "(XSYM# 3) 3.4292 A apart atoms "A -61 -PHE -O " and "A -121 -TYR -CB "(XSYM# 3) 3.3941 A apart atoms "A -61 -PHE -O " and "A -122 -ASP -N "(XSYM# 3) 2.8153 A apart atoms "A -61 -PHE -O " and "A -122 -ASP -O "(XSYM# 3) 3.3220 A apart atoms "A -62 -ALA -CB " and "A -127 -LEU -CB "(XSYM# 3) 3.4512 A apart atoms "A -62 -ALA -O " and "A -68 -ALA -N "(XSYM# 3) 3.2807 A apart atoms "A -63 -GLY -CA " and "A -66 -GLY -O "(XSYM# 3) 3.2617 A apart atoms "A -64 -THR -N " and "A -66 -GLY -O "(XSYM# 3) 3.0668 A apart atoms "A -64 -THR -OG1 " and "A -67 -ASN -O "(XSYM# 3) 2.8115 A apart atoms "A -64 -THR -O " and "A -65 -ALA -CB "(XSYM# 3) 3.4286 A apart atoms "A -64 -THR -O " and "A -66 -GLY -N "(XSYM# 3) 2.7539 A apart atoms "A -41 -THR -O " and "A -248 -GLY -CA "(XSYM# 9) 3.4851 A apart atoms "A -42 -ASP -CA " and "A -248 -GLY -O "(XSYM# 9) 3.2050 A apart atoms "A -42 -ASP -CB " and "A -248 -GLY -O "(XSYM# 9) 3.4109 A apart atoms "A -42 -ASP -CB " and "A -250 -ASP -OD2 "(XSYM# 9) 3.2481 A apart atoms "A -42 -ASP -CG " and "A -250 -ASP -OD2 "(XSYM# 9) 3.3990 A apart atoms "A -42 -ASP -OD2 " and "A -250 -ASP -OD1 "(XSYM# 9) 3.4637 A apart atoms "A -42 -ASP -OD2 " and "A -250 -ASP -OD2 "(XSYM# 9) 2.9028 A apart atoms "A -43 -GLN -NE2 " and "A -276 -ALA -O "(XSYM# 9) 3.3838 A apart atoms "A -76 -ASN -CG " and "A -219 -THR -CG2 "(XSYM# 9) 3.2880 A apart atoms "A -76 -ASN -OD1 " and "A -219 -THR -CG2 "(XSYM# 9) 3.0690 A apart atoms "A -76 -ASN -ND2 " and "A -219 -THR -CG2 "(XSYM# 9) 3.3002 A apart =============================== occupied volume ============================== unitcell volume occupied by selected atoms = 29.00 % ==============================================================================