USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 142 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.0818 X(o=-0.082,f=-0.12) USER MOD Single : A 7 GLN : amide:sc= -0.0565 X(o=-0.056,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 162:sc= -0.0703 (180deg=-0.464) USER MOD Single : A 13 THR OG1 : rot 87:sc= 1.25 USER MOD Single : A 14 ASN : amide:sc= -0.0966 X(o=-0.097,f=0) USER MOD Single : A 18 CYS SG : rot 87:sc=-0.00686 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 5.931 1.211 -3.433 1.00 42.35 N ATOM 34 CA CYS A 3 6.538 2.340 -4.130 1.00 12.42 C ATOM 35 C CYS A 3 6.532 3.587 -3.251 1.00 71.24 C ATOM 36 O CYS A 3 7.585 4.072 -2.838 1.00 3.34 O ATOM 37 CB CYS A 3 5.792 2.619 -5.436 1.00 72.13 C ATOM 38 SG CYS A 3 5.654 1.175 -6.538 1.00 70.53 S ATOM 0 HA CYS A 3 7.572 2.083 -4.358 1.00 12.42 H new ATOM 0 HB2 CYS A 3 4.791 2.979 -5.200 1.00 72.13 H new ATOM 0 HB3 CYS A 3 6.302 3.422 -5.969 1.00 72.13 H new ATOM 0 HG CYS A 3 5.006 1.511 -7.614 1.00 70.53 H new ATOM 43 N ARG A 4 5.339 4.101 -2.970 1.00 14.21 N ATOM 44 CA ARG A 4 5.195 5.291 -2.142 1.00 1.45 C ATOM 45 C ARG A 4 5.948 5.131 -0.823 1.00 13.00 C ATOM 46 O ARG A 4 6.763 5.976 -0.456 1.00 73.41 O ATOM 47 CB ARG A 4 3.717 5.573 -1.867 1.00 34.42 C ATOM 48 CG ARG A 4 3.483 6.784 -0.978 1.00 51.42 C ATOM 49 CD ARG A 4 4.030 8.054 -1.612 1.00 20.23 C ATOM 50 NE ARG A 4 3.372 8.361 -2.879 1.00 30.40 N ATOM 51 CZ ARG A 4 3.559 9.493 -3.548 1.00 12.23 C ATOM 52 NH1 ARG A 4 4.379 10.420 -3.073 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 2.924 9.699 -4.695 1.00 2.41 N ATOM 0 H ARG A 4 4.458 3.711 -3.304 1.00 14.21 H new ATOM 0 HA ARG A 4 5.623 6.134 -2.685 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.202 5.724 -2.816 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.270 4.697 -1.398 1.00 34.42 H new ATOM 0 HG2 ARG A 4 2.415 6.899 -0.792 1.00 51.42 H new ATOM 0 HG3 ARG A 4 3.960 6.624 -0.011 1.00 51.42 H new ATOM 0 HD2 ARG A 4 3.898 8.889 -0.924 1.00 20.23 H new ATOM 0 HD3 ARG A 4 5.102 7.944 -1.778 1.00 20.23 H new ATOM 0 HE ARG A 4 2.734 7.669 -3.271 1.00 30.40 H new ATOM 0 HH11 ARG A 4 4.868 10.265 -2.192 1.00 75.14 H new ATOM 0 HH12 ARG A 4 4.521 11.288 -3.589 1.00 75.14 H new ATOM 0 HH21 ARG A 4 2.292 8.988 -5.063 1.00 2.41 H new ATOM 0 HH22 ARG A 4 3.068 10.568 -5.209 1.00 2.41 H new ATOM 67 N GLN A 5 5.666 4.041 -0.117 1.00 40.52 N ATOM 68 CA GLN A 5 6.315 3.770 1.160 1.00 31.05 C ATOM 69 C GLN A 5 7.832 3.851 1.028 1.00 52.32 C ATOM 70 O GLN A 5 8.509 4.432 1.876 1.00 60.25 O ATOM 71 CB GLN A 5 5.909 2.391 1.682 1.00 51.44 C ATOM 72 CG GLN A 5 6.514 2.048 3.032 1.00 40.23 C ATOM 73 CD GLN A 5 6.169 3.064 4.103 1.00 14.04 C ATOM 74 OE1 GLN A 5 5.012 3.464 4.245 1.00 64.00 O ATOM 75 NE2 GLN A 5 7.172 3.490 4.862 1.00 62.24 N ATOM 0 H GLN A 5 4.993 3.332 -0.407 1.00 40.52 H new ATOM 0 HA GLN A 5 5.990 4.529 1.871 1.00 31.05 H new ATOM 0 HB2 GLN A 5 4.823 2.346 1.759 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.209 1.635 0.957 1.00 51.44 H new ATOM 0 HG2 GLN A 5 6.163 1.064 3.344 1.00 40.23 H new ATOM 0 HG3 GLN A 5 7.598 1.983 2.934 1.00 40.23 H new ATOM 0 HE21 GLN A 5 8.115 3.132 4.709 1.00 62.24 H new ATOM 0 HE22 GLN A 5 7.000 4.175 5.597 1.00 62.24 H new ATOM 84 N TRP A 6 8.360 3.262 -0.040 1.00 74.22 N ATOM 85 CA TRP A 6 9.798 3.267 -0.282 1.00 54.14 C ATOM 86 C TRP A 6 10.315 4.690 -0.463 1.00 12.45 C ATOM 87 O TRP A 6 11.282 5.093 0.182 1.00 70.12 O ATOM 88 CB TRP A 6 10.129 2.429 -1.518 1.00 11.32 C ATOM 89 CG TRP A 6 11.566 2.529 -1.935 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.664 2.338 -1.145 1.00 22.40 C ATOM 91 CD2 TRP A 6 12.060 2.843 -3.241 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.810 2.516 -1.881 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.467 2.826 -3.170 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.451 3.136 -4.464 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.271 3.091 -4.276 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.250 3.399 -5.560 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.648 3.376 -5.460 1.00 23.32 C ATOM 0 H TRP A 6 7.814 2.776 -0.751 1.00 74.22 H new ATOM 0 HA TRP A 6 10.290 2.831 0.587 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.888 1.385 -1.316 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.495 2.748 -2.345 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.635 2.084 -0.096 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.762 2.431 -1.525 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.375 3.157 -4.551 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.348 3.072 -4.201 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.790 3.626 -6.510 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.245 3.587 -6.335 1.00 23.32 H new ATOM 108 N GLN A 7 9.664 5.443 -1.344 1.00 64.21 N ATOM 109 CA GLN A 7 10.060 6.822 -1.608 1.00 32.52 C ATOM 110 C GLN A 7 10.171 7.615 -0.311 1.00 14.01 C ATOM 111 O GLN A 7 11.171 8.289 -0.066 1.00 2.53 O ATOM 112 CB GLN A 7 9.056 7.492 -2.547 1.00 54.23 C ATOM 113 CG GLN A 7 8.870 6.757 -3.865 1.00 32.52 C ATOM 114 CD GLN A 7 8.690 7.700 -5.039 1.00 62.20 C ATOM 115 OE1 GLN A 7 7.644 7.708 -5.687 1.00 22.11 O ATOM 116 NE2 GLN A 7 9.712 8.499 -5.317 1.00 55.02 N ATOM 0 H GLN A 7 8.862 5.123 -1.886 1.00 64.21 H new ATOM 0 HA GLN A 7 11.039 6.807 -2.086 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.093 7.565 -2.043 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.387 8.510 -2.752 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.735 6.119 -4.046 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.001 6.103 -3.793 1.00 32.52 H new ATOM 0 HE21 GLN A 7 10.560 8.458 -4.752 1.00 55.02 H new ATOM 0 HE22 GLN A 7 9.650 9.155 -6.096 1.00 55.02 H new ATOM 125 N SER A 8 9.135 7.531 0.518 1.00 14.14 N ATOM 126 CA SER A 8 9.112 8.245 1.789 1.00 61.41 C ATOM 127 C SER A 8 10.143 7.667 2.754 1.00 40.42 C ATOM 128 O SER A 8 10.794 8.400 3.500 1.00 20.21 O ATOM 129 CB SER A 8 7.718 8.176 2.414 1.00 43.41 C ATOM 130 OG SER A 8 7.618 9.035 3.536 1.00 72.05 O ATOM 0 H SER A 8 8.300 6.975 0.332 1.00 14.14 H new ATOM 0 HA SER A 8 9.363 9.288 1.596 1.00 61.41 H new ATOM 0 HB2 SER A 8 6.969 8.454 1.672 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.502 7.151 2.716 1.00 43.41 H new ATOM 0 HG SER A 8 6.717 8.973 3.916 1.00 72.05 H new ATOM 136 N LYS A 9 10.286 6.346 2.736 1.00 43.50 N ATOM 137 CA LYS A 9 11.237 5.667 3.608 1.00 3.15 C ATOM 138 C LYS A 9 12.656 6.171 3.362 1.00 35.40 C ATOM 139 O LYS A 9 13.460 6.267 4.291 1.00 42.33 O ATOM 140 CB LYS A 9 11.176 4.154 3.383 1.00 44.12 C ATOM 141 CG LYS A 9 11.917 3.352 4.439 1.00 60.21 C ATOM 142 CD LYS A 9 11.281 1.989 4.652 1.00 44.23 C ATOM 143 CE LYS A 9 11.893 1.267 5.844 1.00 21.23 C ATOM 144 NZ LYS A 9 11.689 2.022 7.111 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.755 5.724 2.127 1.00 43.50 H new ATOM 0 HA LYS A 9 10.966 5.886 4.641 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.133 3.839 3.366 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.595 3.924 2.403 1.00 44.12 H new ATOM 0 HG2 LYS A 9 12.957 3.226 4.138 1.00 60.21 H new ATOM 0 HG3 LYS A 9 11.922 3.903 5.379 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.209 2.107 4.808 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.407 1.383 3.755 1.00 44.23 H new ATOM 0 HE2 LYS A 9 11.449 0.276 5.936 1.00 21.23 H new ATOM 0 HE3 LYS A 9 12.960 1.124 5.674 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 11.835 1.386 7.921 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 12.369 2.808 7.160 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 10.721 2.400 7.138 1.00 24.15 H new ATOM 158 N ILE A 10 12.956 6.492 2.109 1.00 72.33 N ATOM 159 CA ILE A 10 14.277 6.987 1.743 1.00 13.12 C ATOM 160 C ILE A 10 14.521 8.378 2.321 1.00 11.41 C ATOM 161 O ILE A 10 15.518 8.609 3.006 1.00 14.01 O ATOM 162 CB ILE A 10 14.455 7.040 0.214 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.264 5.649 -0.393 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.827 7.594 -0.140 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.460 5.654 -1.674 1.00 61.55 C ATOM 0 H ILE A 10 12.302 6.418 1.330 1.00 72.33 H new ATOM 0 HA ILE A 10 15.003 6.289 2.160 1.00 13.12 H new ATOM 0 HB ILE A 10 13.697 7.704 -0.202 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.242 5.210 -0.589 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.767 5.009 0.336 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.938 7.625 -1.224 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.928 8.601 0.264 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.599 6.953 0.285 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.365 4.635 -2.048 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.469 6.063 -1.480 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.966 6.268 -2.419 1.00 61.55 H new ATOM 177 N ARG A 11 13.605 9.298 2.040 1.00 0.13 N ATOM 178 CA ARG A 11 13.720 10.666 2.533 1.00 65.51 C ATOM 179 C ARG A 11 13.947 10.683 4.041 1.00 41.44 C ATOM 180 O ARG A 11 14.604 11.579 4.570 1.00 72.44 O ATOM 181 CB ARG A 11 12.462 11.463 2.185 1.00 15.04 C ATOM 182 CG ARG A 11 12.723 12.941 1.950 1.00 21.32 C ATOM 183 CD ARG A 11 11.684 13.550 1.021 1.00 52.43 C ATOM 184 NE ARG A 11 12.086 13.462 -0.381 1.00 75.41 N ATOM 185 CZ ARG A 11 12.934 14.305 -0.957 1.00 32.22 C ATOM 186 NH1 ARG A 11 13.468 15.296 -0.255 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 13.250 14.161 -2.237 1.00 20.32 N ATOM 0 H ARG A 11 12.775 9.122 1.474 1.00 0.13 H new ATOM 0 HA ARG A 11 14.580 11.129 2.049 1.00 65.51 H new ATOM 0 HB2 ARG A 11 12.008 11.036 1.291 1.00 15.04 H new ATOM 0 HB3 ARG A 11 11.738 11.355 2.993 1.00 15.04 H new ATOM 0 HG2 ARG A 11 12.714 13.469 2.903 1.00 21.32 H new ATOM 0 HG3 ARG A 11 13.717 13.072 1.522 1.00 21.32 H new ATOM 0 HD2 ARG A 11 10.731 13.039 1.158 1.00 52.43 H new ATOM 0 HD3 ARG A 11 11.526 14.595 1.288 1.00 52.43 H new ATOM 0 HE ARG A 11 11.693 12.711 -0.949 1.00 75.41 H new ATOM 0 HH11 ARG A 11 13.227 15.411 0.729 1.00 23.24 H new ATOM 0 HH12 ARG A 11 14.119 15.943 -0.700 1.00 23.24 H new ATOM 0 HH21 ARG A 11 12.841 13.401 -2.781 1.00 20.32 H new ATOM 0 HH22 ARG A 11 13.902 14.810 -2.678 1.00 20.32 H new ATOM 201 N ARG A 12 13.396 9.687 4.729 1.00 51.21 N ATOM 202 CA ARG A 12 13.537 9.589 6.176 1.00 65.20 C ATOM 203 C ARG A 12 14.873 8.954 6.552 1.00 74.11 C ATOM 204 O ARG A 12 15.477 9.304 7.565 1.00 62.24 O ATOM 205 CB ARG A 12 12.387 8.770 6.767 1.00 65.24 C ATOM 206 CG ARG A 12 11.160 9.602 7.106 1.00 33.21 C ATOM 207 CD ARG A 12 10.219 8.850 8.036 1.00 44.21 C ATOM 208 NE ARG A 12 9.955 7.492 7.567 1.00 72.10 N ATOM 209 CZ ARG A 12 9.399 6.550 8.320 1.00 24.40 C ATOM 210 NH1 ARG A 12 9.049 6.817 9.571 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 9.192 5.338 7.822 1.00 3.22 N ATOM 0 H ARG A 12 12.848 8.937 4.307 1.00 51.21 H new ATOM 0 HA ARG A 12 13.506 10.598 6.588 1.00 65.20 H new ATOM 0 HB2 ARG A 12 12.104 7.992 6.058 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.736 8.267 7.669 1.00 65.24 H new ATOM 0 HG2 ARG A 12 11.470 10.535 7.576 1.00 33.21 H new ATOM 0 HG3 ARG A 12 10.633 9.867 6.189 1.00 33.21 H new ATOM 0 HD2 ARG A 12 10.652 8.810 9.035 1.00 44.21 H new ATOM 0 HD3 ARG A 12 9.278 9.395 8.118 1.00 44.21 H new ATOM 0 HE ARG A 12 10.212 7.254 6.609 1.00 72.10 H new ATOM 0 HH11 ARG A 12 9.207 7.748 9.957 1.00 42.44 H new ATOM 0 HH12 ARG A 12 8.622 6.092 10.147 1.00 42.44 H new ATOM 0 HH21 ARG A 12 9.460 5.129 6.860 1.00 3.22 H new ATOM 0 HH22 ARG A 12 8.765 4.615 8.401 1.00 3.22 H new ATOM 225 N THR A 13 15.329 8.017 5.727 1.00 63.21 N ATOM 226 CA THR A 13 16.591 7.331 5.972 1.00 61.45 C ATOM 227 C THR A 13 17.777 8.238 5.667 1.00 65.10 C ATOM 228 O THR A 13 18.864 8.061 6.216 1.00 25.05 O ATOM 229 CB THR A 13 16.709 6.049 5.126 1.00 32.44 C ATOM 230 OG1 THR A 13 15.632 5.158 5.435 1.00 33.43 O ATOM 231 CG2 THR A 13 18.038 5.353 5.378 1.00 72.25 C ATOM 0 H THR A 13 14.842 7.716 4.883 1.00 63.21 H new ATOM 0 HA THR A 13 16.604 7.062 7.028 1.00 61.45 H new ATOM 0 HB THR A 13 16.658 6.329 4.074 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.858 5.373 4.873 1.00 33.43 H new ATOM 0 HG21 THR A 13 18.097 4.451 4.769 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.856 6.023 5.114 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.114 5.085 6.432 1.00 72.25 H new ATOM 239 N ASN A 14 17.562 9.211 4.787 1.00 35.44 N ATOM 240 CA ASN A 14 18.615 10.147 4.410 1.00 14.12 C ATOM 241 C ASN A 14 19.255 10.774 5.644 1.00 52.42 C ATOM 242 O ASN A 14 20.452 10.633 5.894 1.00 32.11 O ATOM 243 CB ASN A 14 18.051 11.242 3.502 1.00 55.34 C ATOM 244 CG ASN A 14 18.348 10.989 2.037 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.761 11.892 1.311 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.136 9.754 1.596 1.00 63.12 N ATOM 0 H ASN A 14 16.669 9.372 4.322 1.00 35.44 H new ATOM 0 HA ASN A 14 19.381 9.593 3.868 1.00 14.12 H new ATOM 0 HB2 ASN A 14 16.972 11.309 3.645 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.471 12.204 3.794 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.317 9.523 0.619 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.793 9.036 2.234 1.00 63.12 H new ATOM 253 N PRO A 15 18.438 11.483 6.438 1.00 51.30 N ATOM 254 CA PRO A 15 18.902 12.144 7.661 1.00 5.31 C ATOM 255 C PRO A 15 19.264 11.149 8.758 1.00 2.14 C ATOM 256 O PRO A 15 20.320 11.254 9.382 1.00 5.33 O ATOM 257 CB PRO A 15 17.699 12.991 8.085 1.00 53.03 C ATOM 258 CG PRO A 15 16.521 12.298 7.494 1.00 61.31 C ATOM 259 CD PRO A 15 17.000 11.693 6.204 1.00 34.45 C ATOM 0 HA PRO A 15 19.810 12.722 7.491 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.620 13.051 9.170 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.784 14.013 7.715 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.142 11.530 8.168 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.705 12.998 7.317 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.488 10.756 5.985 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.824 12.358 5.359 1.00 34.45 H new ATOM 267 N ILE A 16 18.381 10.182 8.987 1.00 42.30 N ATOM 268 CA ILE A 16 18.609 9.166 10.008 1.00 23.32 C ATOM 269 C ILE A 16 19.931 8.443 9.778 1.00 15.05 C ATOM 270 O ILE A 16 20.530 7.910 10.712 1.00 12.43 O ATOM 271 CB ILE A 16 17.469 8.132 10.036 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.137 8.815 10.350 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.766 7.044 11.059 1.00 75.41 C ATOM 274 CD1 ILE A 16 14.930 7.948 10.067 1.00 3.11 C ATOM 0 H ILE A 16 17.502 10.081 8.480 1.00 42.30 H new ATOM 0 HA ILE A 16 18.643 9.683 10.967 1.00 23.32 H new ATOM 0 HB ILE A 16 17.395 7.669 9.052 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.126 9.106 11.400 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.061 9.731 9.764 1.00 44.24 H new ATOM 0 HG21 ILE A 16 16.951 6.320 11.067 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.696 6.540 10.795 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.864 7.492 12.048 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.021 8.498 10.313 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.916 7.678 9.011 1.00 3.11 H new ATOM 0 HD13 ILE A 16 14.982 7.043 10.673 1.00 3.11 H new ATOM 286 N PHE A 17 20.383 8.431 8.528 1.00 22.53 N ATOM 287 CA PHE A 17 21.636 7.774 8.175 1.00 75.03 C ATOM 288 C PHE A 17 22.766 8.792 8.047 1.00 21.31 C ATOM 289 O PHE A 17 23.939 8.461 8.226 1.00 54.01 O ATOM 290 CB PHE A 17 21.479 7.001 6.864 1.00 72.10 C ATOM 291 CG PHE A 17 22.749 6.348 6.397 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.223 6.564 5.113 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.469 5.520 7.242 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.391 5.965 4.680 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.638 4.919 6.815 1.00 63.24 C ATOM 296 CZ PHE A 17 25.099 5.142 5.532 1.00 42.30 C ATOM 0 H PHE A 17 19.900 8.869 7.743 1.00 22.53 H new ATOM 0 HA PHE A 17 21.889 7.075 8.972 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.713 6.237 6.992 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.124 7.682 6.090 1.00 72.10 H new ATOM 0 HD1 PHE A 17 22.673 7.208 4.443 1.00 2.40 H new ATOM 0 HD2 PHE A 17 23.113 5.342 8.246 1.00 25.12 H new ATOM 0 HE1 PHE A 17 24.749 6.141 3.676 1.00 21.21 H new ATOM 0 HE2 PHE A 17 25.191 4.276 7.484 1.00 63.24 H new ATOM 0 HZ PHE A 17 26.012 4.673 5.196 1.00 42.30 H new ATOM 306 N CYS A 18 22.405 10.031 7.733 1.00 34.24 N ATOM 307 CA CYS A 18 23.387 11.098 7.579 1.00 25.42 C ATOM 308 C CYS A 18 23.949 11.521 8.933 1.00 32.04 C ATOM 309 O CYS A 18 25.076 12.008 9.024 1.00 21.51 O ATOM 310 CB CYS A 18 22.756 12.302 6.877 1.00 50.24 C ATOM 311 SG CYS A 18 22.992 12.320 5.071 1.00 40.21 S ATOM 0 H CYS A 18 21.439 10.322 7.580 1.00 34.24 H new ATOM 0 HA CYS A 18 24.207 10.718 6.969 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.688 12.316 7.093 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.178 13.215 7.297 1.00 50.24 H new ATOM 0 HG CYS A 18 22.040 11.641 4.502 1.00 40.21 H new