USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 274 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 15 LYS NZ :NH3+ 168:sc= -0.0362 (180deg=-0.225) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 32 HIS : +bothHN:sc= 1.02 K(o=1,f=-8.6!) USER MOD Single : A 33 ASN : amide:sc= -0.394 X(o=-0.39,f=-0.18) USER MOD Single : A 34 THR OG1 : rot 3:sc= 0.68 USER MOD Single : A 35 LYS NZ :NH3+ -172:sc= 2.29 (180deg=2.14) USER MOD Single : A 36 THR OG1 : rot -66:sc= 1.1 USER MOD Single : A 37 THR OG1 : rot 32:sc= 0.327 USER MOD Single : A 38 THR OG1 : rot 119:sc= -0.621 USER MOD Single : B 117 TYR OH : rot -125:sc= 0.166 USER MOD Single : B 118 MET CE :methyl -158:sc= -0.103 (180deg=-0.677) USER MOD ----------------------------------------------------------------- ATOM 40 N PRO A 14 8.483 -0.533 3.995 1.00 15.00 N ATOM 41 CA PRO A 14 7.994 -0.256 5.350 1.00 15.00 C ATOM 42 C PRO A 14 7.253 -1.445 5.962 1.00 15.00 C ATOM 43 O PRO A 14 6.399 -2.060 5.322 1.00 15.00 O ATOM 44 CB PRO A 14 7.049 0.909 5.098 1.00 15.00 C ATOM 45 CG PRO A 14 7.729 1.676 4.030 1.00 15.00 C ATOM 46 CD PRO A 14 8.278 0.629 3.104 1.00 15.00 C ATOM 0 HA PRO A 14 8.793 -0.049 6.062 1.00 15.00 H new ATOM 0 HB2 PRO A 14 6.064 0.566 4.782 1.00 15.00 H new ATOM 0 HB3 PRO A 14 6.904 1.511 5.995 1.00 15.00 H new ATOM 0 HG2 PRO A 14 7.034 2.338 3.513 1.00 15.00 H new ATOM 0 HG3 PRO A 14 8.523 2.302 4.436 1.00 15.00 H new ATOM 0 HD2 PRO A 14 7.582 0.400 2.297 1.00 15.00 H new ATOM 0 HD3 PRO A 14 9.210 0.950 2.640 1.00 15.00 H new ATOM 54 N LYS A 15 7.558 -1.731 7.223 1.00 15.00 N ATOM 55 CA LYS A 15 7.110 -2.962 7.877 1.00 15.00 C ATOM 56 C LYS A 15 5.635 -2.921 8.277 1.00 15.00 C ATOM 57 O LYS A 15 5.158 -3.789 9.008 1.00 15.00 O ATOM 58 CB LYS A 15 7.979 -3.236 9.107 1.00 15.00 C ATOM 59 CG LYS A 15 9.443 -3.472 8.771 1.00 15.00 C ATOM 60 CD LYS A 15 9.607 -4.616 7.784 1.00 15.00 C ATOM 61 CE LYS A 15 11.069 -4.899 7.481 1.00 15.00 C ATOM 62 NZ LYS A 15 11.818 -5.327 8.692 1.00 15.00 N1+ ATOM 0 H LYS A 15 8.119 -1.123 7.820 1.00 15.00 H new ATOM 0 HA LYS A 15 7.217 -3.769 7.152 1.00 15.00 H new ATOM 0 HB2 LYS A 15 7.903 -2.392 9.792 1.00 15.00 H new ATOM 0 HB3 LYS A 15 7.589 -4.108 9.631 1.00 15.00 H new ATOM 0 HG2 LYS A 15 9.873 -2.563 8.351 1.00 15.00 H new ATOM 0 HG3 LYS A 15 9.996 -3.694 9.683 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.140 -5.514 8.188 1.00 15.00 H new ATOM 0 HD3 LYS A 15 9.085 -4.374 6.858 1.00 15.00 H new ATOM 0 HE2 LYS A 15 11.137 -5.676 6.720 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.533 -4.004 7.066 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 12.747 -5.702 8.411 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 11.951 -4.512 9.324 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 11.282 -6.067 9.189 1.00 15.00 H new ATOM 76 N GLY A 16 4.909 -1.932 7.788 1.00 15.00 N ATOM 77 CA GLY A 16 3.487 -1.870 8.048 1.00 15.00 C ATOM 78 C GLY A 16 2.674 -2.049 6.784 1.00 15.00 C ATOM 79 O GLY A 16 1.451 -2.188 6.838 1.00 15.00 O ATOM 0 H GLY A 16 5.276 -1.171 7.216 1.00 15.00 H new ATOM 0 HA2 GLY A 16 3.215 -2.643 8.767 1.00 15.00 H new ATOM 0 HA3 GLY A 16 3.243 -0.911 8.504 1.00 15.00 H new ATOM 83 N TRP A 17 3.359 -2.088 5.646 1.00 15.00 N ATOM 84 CA TRP A 17 2.695 -2.072 4.350 1.00 15.00 C ATOM 85 C TRP A 17 2.831 -3.400 3.618 1.00 15.00 C ATOM 86 O TRP A 17 3.926 -3.936 3.462 1.00 15.00 O ATOM 87 CB TRP A 17 3.265 -0.947 3.487 1.00 15.00 C ATOM 88 CG TRP A 17 3.010 0.415 4.049 1.00 15.00 C ATOM 89 CD1 TRP A 17 3.666 0.979 5.095 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.045 1.382 3.606 1.00 15.00 C ATOM 91 NE1 TRP A 17 3.186 2.239 5.333 1.00 15.00 N ATOM 92 CE2 TRP A 17 2.195 2.515 4.430 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.072 1.414 2.595 1.00 15.00 C ATOM 94 CZ2 TRP A 17 1.418 3.658 4.275 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.305 2.548 2.448 1.00 15.00 C ATOM 96 CH2 TRP A 17 0.484 3.660 3.277 1.00 15.00 C ATOM 0 H TRP A 17 4.377 -2.131 5.596 1.00 15.00 H new ATOM 0 HA TRP A 17 1.633 -1.902 4.530 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.340 -1.092 3.377 1.00 15.00 H new ATOM 0 HB3 TRP A 17 2.831 -1.008 2.489 1.00 15.00 H new ATOM 0 HD1 TRP A 17 4.454 0.502 5.659 1.00 15.00 H new ATOM 0 HE1 TRP A 17 3.514 2.870 6.065 1.00 15.00 H new ATOM 0 HE3 TRP A 17 0.927 0.564 1.944 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 1.548 4.514 4.921 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -0.450 2.579 1.677 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -0.128 4.537 3.126 1.00 15.00 H new ATOM 107 N GLU A 18 1.699 -3.905 3.163 1.00 15.00 N ATOM 108 CA GLU A 18 1.648 -5.091 2.331 1.00 15.00 C ATOM 109 C GLU A 18 1.619 -4.704 0.861 1.00 15.00 C ATOM 110 O GLU A 18 1.044 -3.676 0.494 1.00 15.00 O ATOM 111 CB GLU A 18 0.402 -5.909 2.654 1.00 15.00 C ATOM 112 CG GLU A 18 0.634 -7.006 3.673 1.00 15.00 C ATOM 113 CD GLU A 18 -0.406 -8.096 3.563 1.00 15.00 C ATOM 114 OE1 GLU A 18 -0.194 -9.040 2.774 1.00 15.00 O1- ATOM 115 OE2 GLU A 18 -1.448 -7.999 4.239 1.00 15.00 O ATOM 0 H GLU A 18 0.784 -3.501 3.362 1.00 15.00 H new ATOM 0 HA GLU A 18 2.538 -5.687 2.532 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.374 -5.240 3.026 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.024 -6.355 1.734 1.00 15.00 H new ATOM 0 HG2 GLU A 18 1.626 -7.433 3.529 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.612 -6.582 4.677 1.00 15.00 H new ATOM 122 N VAL A 19 2.207 -5.540 0.021 1.00 15.00 N ATOM 123 CA VAL A 19 2.191 -5.308 -1.410 1.00 15.00 C ATOM 124 C VAL A 19 1.073 -6.134 -2.065 1.00 15.00 C ATOM 125 O VAL A 19 1.253 -7.299 -2.418 1.00 15.00 O ATOM 126 CB VAL A 19 3.577 -5.608 -2.048 1.00 15.00 C ATOM 127 CG1 VAL A 19 4.035 -7.037 -1.782 1.00 15.00 C ATOM 128 CG2 VAL A 19 3.562 -5.319 -3.539 1.00 15.00 C ATOM 0 H VAL A 19 2.701 -6.385 0.308 1.00 15.00 H new ATOM 0 HA VAL A 19 1.984 -4.253 -1.588 1.00 15.00 H new ATOM 0 HB VAL A 19 4.298 -4.943 -1.572 1.00 15.00 H new ATOM 0 HG11 VAL A 19 5.007 -7.200 -2.247 1.00 15.00 H new ATOM 0 HG12 VAL A 19 4.115 -7.199 -0.707 1.00 15.00 H new ATOM 0 HG13 VAL A 19 3.311 -7.735 -2.202 1.00 15.00 H new ATOM 0 HG21 VAL A 19 4.543 -5.537 -3.962 1.00 15.00 H new ATOM 0 HG22 VAL A 19 2.811 -5.944 -4.023 1.00 15.00 H new ATOM 0 HG23 VAL A 19 3.321 -4.269 -3.704 1.00 15.00 H new ATOM 138 N ARG A 20 -0.104 -5.536 -2.176 1.00 15.00 N ATOM 139 CA ARG A 20 -1.253 -6.231 -2.742 1.00 15.00 C ATOM 140 C ARG A 20 -1.386 -5.878 -4.220 1.00 15.00 C ATOM 141 O ARG A 20 -1.452 -4.708 -4.584 1.00 15.00 O ATOM 142 CB ARG A 20 -2.533 -5.856 -1.987 1.00 15.00 C ATOM 143 CG ARG A 20 -3.699 -6.796 -2.263 1.00 15.00 C ATOM 144 CD ARG A 20 -3.542 -8.120 -1.527 1.00 15.00 C ATOM 145 NE ARG A 20 -3.848 -8.001 -0.097 1.00 15.00 N ATOM 146 CZ ARG A 20 -2.997 -8.306 0.888 1.00 15.00 C ATOM 147 NH1 ARG A 20 -1.764 -8.718 0.616 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -3.388 -8.205 2.152 1.00 15.00 N ATOM 0 H ARG A 20 -0.289 -4.576 -1.884 1.00 15.00 H new ATOM 0 HA ARG A 20 -1.102 -7.306 -2.643 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.326 -5.851 -0.917 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -2.822 -4.841 -2.260 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -4.631 -6.319 -1.959 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -3.771 -6.982 -3.335 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -4.200 -8.864 -1.977 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -2.521 -8.482 -1.649 1.00 15.00 H new ATOM 0 HE ARG A 20 -4.774 -7.662 0.164 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -1.457 -8.805 -0.353 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -1.124 -8.948 1.376 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -4.335 -7.895 2.370 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -2.741 -8.437 2.906 1.00 15.00 H new ATOM 162 N HIS A 21 -1.429 -6.891 -5.071 1.00 15.00 N ATOM 163 CA HIS A 21 -1.436 -6.663 -6.507 1.00 15.00 C ATOM 164 C HIS A 21 -2.865 -6.535 -7.027 1.00 15.00 C ATOM 165 O HIS A 21 -3.711 -7.392 -6.765 1.00 15.00 O ATOM 166 CB HIS A 21 -0.722 -7.811 -7.221 1.00 15.00 C ATOM 167 CG HIS A 21 -0.046 -7.390 -8.488 1.00 15.00 C ATOM 168 ND1 HIS A 21 -0.669 -7.391 -9.716 1.00 15.00 N ATOM 169 CD2 HIS A 21 1.206 -6.931 -8.703 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.174 -6.951 -10.632 1.00 15.00 C ATOM 171 NE2 HIS A 21 1.320 -6.665 -10.045 1.00 15.00 N ATOM 0 H HIS A 21 -1.459 -7.872 -4.795 1.00 15.00 H new ATOM 0 HA HIS A 21 -0.910 -5.730 -6.711 1.00 15.00 H new ATOM 0 HB2 HIS A 21 0.019 -8.243 -6.548 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -1.445 -8.595 -7.446 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.975 -6.798 -7.957 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.039 -6.843 -11.685 1.00 15.00 H new ATOM 0 HE2 HIS A 21 2.153 -6.306 -10.511 1.00 15.00 H new ATOM 180 N ALA A 22 -3.125 -5.465 -7.767 1.00 15.00 N ATOM 181 CA ALA A 22 -4.436 -5.241 -8.362 1.00 15.00 C ATOM 182 C ALA A 22 -4.373 -5.434 -9.875 1.00 15.00 C ATOM 183 O ALA A 22 -3.288 -5.377 -10.462 1.00 15.00 O ATOM 184 CB ALA A 22 -4.926 -3.838 -8.030 1.00 15.00 C ATOM 0 H ALA A 22 -2.442 -4.735 -7.970 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.137 -5.967 -7.949 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -5.907 -3.679 -8.479 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -4.999 -3.725 -6.948 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.223 -3.104 -8.425 1.00 15.00 H new ATOM 190 N PRO A 23 -5.533 -5.658 -10.529 1.00 15.00 N ATOM 191 CA PRO A 23 -5.621 -5.787 -11.996 1.00 15.00 C ATOM 192 C PRO A 23 -5.240 -4.499 -12.728 1.00 15.00 C ATOM 193 O PRO A 23 -5.321 -4.415 -13.951 1.00 15.00 O ATOM 194 CB PRO A 23 -7.097 -6.123 -12.247 1.00 15.00 C ATOM 195 CG PRO A 23 -7.618 -6.600 -10.936 1.00 15.00 C ATOM 196 CD PRO A 23 -6.849 -5.843 -9.895 1.00 15.00 C ATOM 0 HA PRO A 23 -4.928 -6.541 -12.370 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -7.646 -5.248 -12.594 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -7.201 -6.890 -13.015 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -8.688 -6.411 -10.847 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -7.474 -7.675 -10.825 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -7.321 -4.890 -9.658 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -6.773 -6.402 -8.962 1.00 15.00 H new ATOM 204 N ASN A 24 -4.821 -3.499 -11.960 1.00 15.00 N ATOM 205 CA ASN A 24 -4.321 -2.240 -12.503 1.00 15.00 C ATOM 206 C ASN A 24 -2.960 -2.427 -13.155 1.00 15.00 C ATOM 207 O ASN A 24 -2.397 -1.487 -13.719 1.00 15.00 O ATOM 208 CB ASN A 24 -4.201 -1.199 -11.386 1.00 15.00 C ATOM 209 CG ASN A 24 -5.546 -0.682 -10.919 1.00 15.00 C ATOM 210 OD1 ASN A 24 -6.184 -1.269 -10.047 1.00 15.00 O ATOM 211 ND2 ASN A 24 -5.975 0.434 -11.484 1.00 15.00 N ATOM 0 H ASN A 24 -4.818 -3.538 -10.941 1.00 15.00 H new ATOM 0 HA ASN A 24 -5.029 -1.897 -13.258 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -3.673 -1.639 -10.540 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -3.598 -0.362 -11.738 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -6.867 0.840 -11.200 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -5.414 0.889 -12.204 1.00 15.00 H new ATOM 218 N GLY A 25 -2.430 -3.645 -13.072 1.00 15.00 N ATOM 219 CA GLY A 25 -1.045 -3.874 -13.428 1.00 15.00 C ATOM 220 C GLY A 25 -0.152 -3.231 -12.399 1.00 15.00 C ATOM 221 O GLY A 25 1.057 -3.100 -12.577 1.00 15.00 O ATOM 0 H GLY A 25 -2.937 -4.475 -12.764 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -0.844 -4.944 -13.483 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -0.838 -3.460 -14.415 1.00 15.00 H new ATOM 225 N ARG A 26 -0.785 -2.856 -11.300 1.00 15.00 N ATOM 226 CA ARG A 26 -0.158 -2.083 -10.259 1.00 15.00 C ATOM 227 C ARG A 26 -0.415 -2.733 -8.909 1.00 15.00 C ATOM 228 O ARG A 26 -1.549 -3.104 -8.602 1.00 15.00 O ATOM 229 CB ARG A 26 -0.721 -0.653 -10.266 1.00 15.00 C ATOM 230 CG ARG A 26 -0.161 0.230 -9.163 1.00 15.00 C ATOM 231 CD ARG A 26 -0.023 1.675 -9.620 1.00 15.00 C ATOM 232 NE ARG A 26 -1.303 2.265 -10.001 1.00 15.00 N ATOM 233 CZ ARG A 26 -1.425 3.394 -10.702 1.00 15.00 C ATOM 234 NH1 ARG A 26 -0.349 4.095 -11.039 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 -2.624 3.840 -11.053 1.00 15.00 N ATOM 0 H ARG A 26 -1.760 -3.086 -11.110 1.00 15.00 H new ATOM 0 HA ARG A 26 0.917 -2.046 -10.437 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -0.508 -0.193 -11.231 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -1.806 -0.699 -10.167 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -0.814 0.184 -8.292 1.00 15.00 H new ATOM 0 HG3 ARG A 26 0.813 -0.149 -8.852 1.00 15.00 H new ATOM 0 HD2 ARG A 26 0.421 2.265 -8.819 1.00 15.00 H new ATOM 0 HD3 ARG A 26 0.661 1.721 -10.467 1.00 15.00 H new ATOM 0 HE ARG A 26 -2.156 1.785 -9.714 1.00 15.00 H new ATOM 0 HH11 ARG A 26 0.578 3.771 -10.762 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -0.449 4.957 -11.575 1.00 15.00 H new ATOM 0 HH21 ARG A 26 -3.460 3.319 -10.787 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -2.710 4.704 -11.589 1.00 15.00 H new ATOM 249 N PRO A 27 0.623 -2.889 -8.088 1.00 15.00 N ATOM 250 CA PRO A 27 0.456 -3.301 -6.713 1.00 15.00 C ATOM 251 C PRO A 27 0.278 -2.094 -5.809 1.00 15.00 C ATOM 252 O PRO A 27 1.145 -1.222 -5.737 1.00 15.00 O ATOM 253 CB PRO A 27 1.774 -4.011 -6.377 1.00 15.00 C ATOM 254 CG PRO A 27 2.708 -3.751 -7.523 1.00 15.00 C ATOM 255 CD PRO A 27 2.039 -2.765 -8.444 1.00 15.00 C ATOM 0 HA PRO A 27 -0.421 -3.933 -6.573 1.00 15.00 H new ATOM 0 HB2 PRO A 27 2.191 -3.632 -5.444 1.00 15.00 H new ATOM 0 HB3 PRO A 27 1.614 -5.081 -6.243 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.656 -3.354 -7.161 1.00 15.00 H new ATOM 0 HG3 PRO A 27 2.932 -4.677 -8.052 1.00 15.00 H new ATOM 0 HD2 PRO A 27 2.407 -1.751 -8.286 1.00 15.00 H new ATOM 0 HD3 PRO A 27 2.214 -3.008 -9.492 1.00 15.00 H new ATOM 263 N PHE A 28 -0.862 -2.031 -5.147 1.00 15.00 N ATOM 264 CA PHE A 28 -1.152 -0.931 -4.253 1.00 15.00 C ATOM 265 C PHE A 28 -0.650 -1.283 -2.855 1.00 15.00 C ATOM 266 O PHE A 28 -0.822 -2.413 -2.385 1.00 15.00 O ATOM 267 CB PHE A 28 -2.653 -0.600 -4.241 1.00 15.00 C ATOM 268 CG PHE A 28 -3.550 -1.703 -3.745 1.00 15.00 C ATOM 269 CD1 PHE A 28 -3.979 -2.706 -4.600 1.00 15.00 C ATOM 270 CD2 PHE A 28 -3.979 -1.724 -2.427 1.00 15.00 C ATOM 271 CE1 PHE A 28 -4.815 -3.709 -4.147 1.00 15.00 C ATOM 272 CE2 PHE A 28 -4.816 -2.724 -1.972 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.234 -3.717 -2.833 1.00 15.00 C ATOM 0 H PHE A 28 -1.602 -2.730 -5.213 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.637 -0.037 -4.605 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.809 0.281 -3.618 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -2.958 -0.333 -5.253 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -3.657 -2.704 -5.631 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -3.655 -0.949 -1.748 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -5.140 -4.487 -4.822 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -5.143 -2.728 -0.943 1.00 15.00 H new ATOM 0 HZ PHE A 28 -5.888 -4.500 -2.479 1.00 15.00 H new ATOM 283 N PHE A 29 -0.037 -0.321 -2.202 1.00 15.00 N ATOM 284 CA PHE A 29 0.574 -0.534 -0.902 1.00 15.00 C ATOM 285 C PHE A 29 -0.425 -0.259 0.195 1.00 15.00 C ATOM 286 O PHE A 29 -1.188 0.702 0.113 1.00 15.00 O ATOM 287 CB PHE A 29 1.777 0.387 -0.763 1.00 15.00 C ATOM 288 CG PHE A 29 2.816 0.114 -1.803 1.00 15.00 C ATOM 289 CD1 PHE A 29 3.727 -0.916 -1.638 1.00 15.00 C ATOM 290 CD2 PHE A 29 2.865 0.874 -2.961 1.00 15.00 C ATOM 291 CE1 PHE A 29 4.672 -1.183 -2.607 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.806 0.607 -3.938 1.00 15.00 C ATOM 293 CZ PHE A 29 4.712 -0.423 -3.758 1.00 15.00 C ATOM 0 H PHE A 29 0.054 0.632 -2.554 1.00 15.00 H new ATOM 0 HA PHE A 29 0.898 -1.571 -0.817 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.450 1.424 -0.841 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.215 0.264 0.228 1.00 15.00 H new ATOM 0 HD1 PHE A 29 3.697 -1.517 -0.741 1.00 15.00 H new ATOM 0 HD2 PHE A 29 2.162 1.682 -3.101 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.380 -1.986 -2.465 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.834 1.201 -4.840 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.450 -0.632 -4.518 1.00 15.00 H new ATOM 303 N ILE A 30 -0.425 -1.085 1.232 1.00 15.00 N ATOM 304 CA ILE A 30 -1.395 -0.902 2.293 1.00 15.00 C ATOM 305 C ILE A 30 -0.824 -1.082 3.692 1.00 15.00 C ATOM 306 O ILE A 30 -0.259 -2.119 4.022 1.00 15.00 O ATOM 307 CB ILE A 30 -2.612 -1.842 2.124 1.00 15.00 C ATOM 308 CG1 ILE A 30 -2.155 -3.268 1.792 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.560 -1.317 1.058 1.00 15.00 C ATOM 310 CD1 ILE A 30 -3.290 -4.267 1.693 1.00 15.00 C ATOM 0 H ILE A 30 0.218 -1.867 1.357 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.710 0.137 2.198 1.00 15.00 H new ATOM 0 HB ILE A 30 -3.152 -1.869 3.071 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -1.612 -3.255 0.847 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -1.455 -3.603 2.557 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -4.407 -1.996 0.958 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.919 -0.329 1.345 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -3.035 -1.250 0.105 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.888 -5.252 1.456 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.820 -4.311 2.644 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.979 -3.958 0.907 1.00 15.00 H new ATOM 322 N ASP A 31 -1.037 -0.070 4.523 1.00 15.00 N ATOM 323 CA ASP A 31 -0.570 -0.080 5.903 1.00 15.00 C ATOM 324 C ASP A 31 -1.633 -0.685 6.804 1.00 15.00 C ATOM 325 O ASP A 31 -2.810 -0.314 6.723 1.00 15.00 O ATOM 326 CB ASP A 31 -0.255 1.341 6.361 1.00 15.00 C ATOM 327 CG ASP A 31 0.293 1.388 7.771 1.00 15.00 C ATOM 328 OD1 ASP A 31 -0.515 1.451 8.719 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 1.530 1.358 7.936 1.00 15.00 O ATOM 0 H ASP A 31 -1.537 0.779 4.260 1.00 15.00 H new ATOM 0 HA ASP A 31 0.337 -0.682 5.963 1.00 15.00 H new ATOM 0 HB2 ASP A 31 0.468 1.787 5.679 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -1.160 1.946 6.306 1.00 15.00 H new ATOM 334 N HIS A 32 -1.219 -1.609 7.663 1.00 15.00 N ATOM 335 CA HIS A 32 -2.156 -2.355 8.493 1.00 15.00 C ATOM 336 C HIS A 32 -2.338 -1.750 9.884 1.00 15.00 C ATOM 337 O HIS A 32 -3.359 -2.004 10.526 1.00 15.00 O ATOM 338 CB HIS A 32 -1.729 -3.820 8.627 1.00 15.00 C ATOM 339 CG HIS A 32 -2.040 -4.659 7.423 1.00 15.00 C ATOM 340 ND1 HIS A 32 -3.194 -5.400 7.303 1.00 15.00 N ATOM 341 CD2 HIS A 32 -1.339 -4.883 6.288 1.00 15.00 C ATOM 342 CE1 HIS A 32 -3.192 -6.036 6.152 1.00 15.00 C ATOM 343 NE2 HIS A 32 -2.076 -5.748 5.511 1.00 15.00 N ATOM 0 H HIS A 32 -0.240 -1.859 7.803 1.00 15.00 H new ATOM 0 HA HIS A 32 -3.116 -2.297 7.981 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.656 -3.859 8.817 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -2.223 -4.254 9.497 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -3.937 -5.448 8.000 1.00 15.00 H new ATOM 0 HD2 HIS A 32 -0.377 -4.461 6.037 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -3.975 -6.687 5.791 1.00 15.00 H new ATOM 0 HE2 HIS A 32 -1.805 -6.106 4.595 1.00 15.00 H new ATOM 352 N ASN A 33 -1.373 -0.970 10.363 1.00 15.00 N ATOM 353 CA ASN A 33 -1.478 -0.410 11.713 1.00 15.00 C ATOM 354 C ASN A 33 -2.358 0.835 11.691 1.00 15.00 C ATOM 355 O ASN A 33 -3.023 1.167 12.675 1.00 15.00 O ATOM 356 CB ASN A 33 -0.097 -0.106 12.325 1.00 15.00 C ATOM 357 CG ASN A 33 0.638 1.038 11.649 1.00 15.00 C ATOM 358 OD1 ASN A 33 0.491 2.201 12.035 1.00 15.00 O ATOM 359 ND2 ASN A 33 1.452 0.719 10.654 1.00 15.00 N ATOM 0 H ASN A 33 -0.527 -0.714 9.853 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.942 -1.160 12.353 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -0.223 0.130 13.382 1.00 15.00 H new ATOM 0 HB3 ASN A 33 0.519 -1.003 12.270 1.00 15.00 H new ATOM 0 HD21 ASN A 33 1.985 1.447 10.178 1.00 15.00 H new ATOM 0 HD22 ASN A 33 1.546 -0.254 10.364 1.00 15.00 H new ATOM 366 N THR A 34 -2.338 1.517 10.562 1.00 15.00 N ATOM 367 CA THR A 34 -3.256 2.601 10.278 1.00 15.00 C ATOM 368 C THR A 34 -3.776 2.423 8.860 1.00 15.00 C ATOM 369 O THR A 34 -3.059 2.693 7.898 1.00 15.00 O ATOM 370 CB THR A 34 -2.579 3.980 10.426 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.313 3.992 9.745 1.00 15.00 O ATOM 372 CG2 THR A 34 -2.377 4.338 11.891 1.00 15.00 C ATOM 0 H THR A 34 -1.676 1.331 9.808 1.00 15.00 H new ATOM 0 HA THR A 34 -4.075 2.569 10.996 1.00 15.00 H new ATOM 0 HB THR A 34 -3.237 4.724 9.976 1.00 15.00 H new ATOM 0 HG1 THR A 34 -1.179 3.136 9.288 1.00 15.00 H new ATOM 0 HG21 THR A 34 -1.898 5.314 11.964 1.00 15.00 H new ATOM 0 HG22 THR A 34 -3.343 4.369 12.395 1.00 15.00 H new ATOM 0 HG23 THR A 34 -1.745 3.587 12.365 1.00 15.00 H new ATOM 380 N LYS A 35 -5.012 1.949 8.736 1.00 15.00 N ATOM 381 CA LYS A 35 -5.527 1.469 7.456 1.00 15.00 C ATOM 382 C LYS A 35 -5.459 2.554 6.376 1.00 15.00 C ATOM 383 O LYS A 35 -6.326 3.428 6.305 1.00 15.00 O ATOM 384 CB LYS A 35 -6.968 0.957 7.598 1.00 15.00 C ATOM 385 CG LYS A 35 -7.354 0.493 9.003 1.00 15.00 C ATOM 386 CD LYS A 35 -6.418 -0.574 9.568 1.00 15.00 C ATOM 387 CE LYS A 35 -6.543 -1.897 8.837 1.00 15.00 C ATOM 388 NZ LYS A 35 -5.769 -2.974 9.512 1.00 15.00 N1+ ATOM 0 H LYS A 35 -5.677 1.887 9.507 1.00 15.00 H new ATOM 0 HA LYS A 35 -4.890 0.641 7.145 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -7.651 1.750 7.293 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.113 0.128 6.905 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -7.359 1.353 9.673 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -8.370 0.100 8.981 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -5.389 -0.222 9.503 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -6.638 -0.724 10.625 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -7.593 -2.184 8.781 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -6.189 -1.782 7.813 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -5.766 -3.826 8.915 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -4.791 -2.655 9.665 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -6.208 -3.195 10.428 1.00 15.00 H new ATOM 402 N THR A 36 -4.403 2.502 5.567 1.00 15.00 N ATOM 403 CA THR A 36 -4.187 3.470 4.491 1.00 15.00 C ATOM 404 C THR A 36 -3.533 2.796 3.283 1.00 15.00 C ATOM 405 O THR A 36 -2.798 1.821 3.439 1.00 15.00 O ATOM 406 CB THR A 36 -3.306 4.654 4.957 1.00 15.00 C ATOM 407 OG1 THR A 36 -2.196 4.174 5.727 1.00 15.00 O ATOM 408 CG2 THR A 36 -4.108 5.649 5.782 1.00 15.00 C ATOM 0 H THR A 36 -3.675 1.791 5.637 1.00 15.00 H new ATOM 0 HA THR A 36 -5.165 3.858 4.207 1.00 15.00 H new ATOM 0 HB THR A 36 -2.937 5.164 4.067 1.00 15.00 H new ATOM 0 HG1 THR A 36 -2.523 3.780 6.562 1.00 15.00 H new ATOM 0 HG21 THR A 36 -3.461 6.468 6.094 1.00 15.00 H new ATOM 0 HG22 THR A 36 -4.928 6.043 5.181 1.00 15.00 H new ATOM 0 HG23 THR A 36 -4.511 5.150 6.663 1.00 15.00 H new ATOM 416 N THR A 37 -3.816 3.303 2.086 1.00 15.00 N ATOM 417 CA THR A 37 -3.291 2.705 0.864 1.00 15.00 C ATOM 418 C THR A 37 -2.618 3.756 -0.025 1.00 15.00 C ATOM 419 O THR A 37 -3.050 4.911 -0.072 1.00 15.00 O ATOM 420 CB THR A 37 -4.409 1.987 0.071 1.00 15.00 C ATOM 421 OG1 THR A 37 -3.872 1.375 -1.108 1.00 15.00 O ATOM 422 CG2 THR A 37 -5.518 2.955 -0.317 1.00 15.00 C ATOM 0 H THR A 37 -4.404 4.123 1.937 1.00 15.00 H new ATOM 0 HA THR A 37 -2.543 1.970 1.160 1.00 15.00 H new ATOM 0 HB THR A 37 -4.831 1.217 0.718 1.00 15.00 H new ATOM 0 HG1 THR A 37 -2.953 1.082 -0.935 1.00 15.00 H new ATOM 0 HG21 THR A 37 -6.289 2.421 -0.873 1.00 15.00 H new ATOM 0 HG22 THR A 37 -5.954 3.388 0.583 1.00 15.00 H new ATOM 0 HG23 THR A 37 -5.106 3.749 -0.939 1.00 15.00 H new ATOM 430 N THR A 38 -1.551 3.351 -0.710 1.00 15.00 N ATOM 431 CA THR A 38 -0.834 4.234 -1.622 1.00 15.00 C ATOM 432 C THR A 38 -0.567 3.535 -2.950 1.00 15.00 C ATOM 433 O THR A 38 -0.444 2.316 -3.000 1.00 15.00 O ATOM 434 CB THR A 38 0.509 4.707 -1.025 1.00 15.00 C ATOM 435 OG1 THR A 38 1.377 3.590 -0.791 1.00 15.00 O ATOM 436 CG2 THR A 38 0.292 5.451 0.277 1.00 15.00 C ATOM 0 H THR A 38 -1.163 2.410 -0.649 1.00 15.00 H new ATOM 0 HA THR A 38 -1.470 5.105 -1.784 1.00 15.00 H new ATOM 0 HB THR A 38 0.971 5.381 -1.746 1.00 15.00 H new ATOM 0 HG1 THR A 38 2.194 3.694 -1.322 1.00 15.00 H new ATOM 0 HG21 THR A 38 1.254 5.773 0.677 1.00 15.00 H new ATOM 0 HG22 THR A 38 -0.337 6.323 0.097 1.00 15.00 H new ATOM 0 HG23 THR A 38 -0.197 4.793 0.995 1.00 15.00 H new ATOM 444 N TRP A 39 -0.505 4.302 -4.029 1.00 15.00 N ATOM 445 CA TRP A 39 -0.140 3.747 -5.326 1.00 15.00 C ATOM 446 C TRP A 39 1.354 3.906 -5.557 1.00 15.00 C ATOM 447 O TRP A 39 1.942 3.232 -6.407 1.00 15.00 O ATOM 448 CB TRP A 39 -0.911 4.414 -6.464 1.00 15.00 C ATOM 449 CG TRP A 39 -2.379 4.118 -6.460 1.00 15.00 C ATOM 450 CD1 TRP A 39 -3.377 4.952 -6.048 1.00 15.00 C ATOM 451 CD2 TRP A 39 -3.019 2.911 -6.899 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.597 4.345 -6.214 1.00 15.00 N ATOM 453 CE2 TRP A 39 -4.405 3.092 -6.732 1.00 15.00 C ATOM 454 CE3 TRP A 39 -2.560 1.694 -7.420 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -5.331 2.111 -7.069 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -3.477 0.723 -7.755 1.00 15.00 C ATOM 457 CH2 TRP A 39 -4.852 0.935 -7.580 1.00 15.00 C ATOM 0 H TRP A 39 -0.701 5.303 -4.034 1.00 15.00 H new ATOM 0 HA TRP A 39 -0.401 2.689 -5.318 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.768 5.493 -6.403 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.488 4.090 -7.415 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -3.229 5.945 -5.649 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.501 4.760 -5.988 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -1.503 1.520 -7.557 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -6.390 2.271 -6.932 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -3.132 -0.217 -8.159 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -5.547 0.155 -7.854 1.00 15.00 H new ATOM 468 N GLU A 40 1.956 4.826 -4.817 1.00 15.00 N ATOM 469 CA GLU A 40 3.392 5.023 -4.864 1.00 15.00 C ATOM 470 C GLU A 40 4.046 4.417 -3.628 1.00 15.00 C ATOM 471 O GLU A 40 3.478 4.442 -2.532 1.00 15.00 O ATOM 472 CB GLU A 40 3.747 6.512 -5.035 1.00 15.00 C ATOM 473 CG GLU A 40 2.746 7.489 -4.430 1.00 15.00 C ATOM 474 CD GLU A 40 2.868 7.617 -2.930 1.00 15.00 C ATOM 475 OE1 GLU A 40 3.821 8.276 -2.460 1.00 15.00 O ATOM 476 OE2 GLU A 40 2.004 7.083 -2.212 1.00 15.00 O1- ATOM 0 H GLU A 40 1.467 5.449 -4.175 1.00 15.00 H new ATOM 0 HA GLU A 40 3.787 4.506 -5.738 1.00 15.00 H new ATOM 0 HB2 GLU A 40 4.723 6.691 -4.585 1.00 15.00 H new ATOM 0 HB3 GLU A 40 3.843 6.727 -6.099 1.00 15.00 H new ATOM 0 HG2 GLU A 40 2.886 8.470 -4.884 1.00 15.00 H new ATOM 0 HG3 GLU A 40 1.736 7.164 -4.679 1.00 15.00 H new ATOM 483 N ASP A 41 5.235 3.870 -3.826 1.00 15.00 N ATOM 484 CA ASP A 41 5.937 3.111 -2.793 1.00 15.00 C ATOM 485 C ASP A 41 6.174 3.958 -1.543 1.00 15.00 C ATOM 486 O ASP A 41 6.774 5.029 -1.617 1.00 15.00 O ATOM 487 CB ASP A 41 7.275 2.620 -3.348 1.00 15.00 C ATOM 488 CG ASP A 41 7.848 1.461 -2.562 1.00 15.00 C ATOM 489 OD1 ASP A 41 8.161 1.636 -1.368 1.00 15.00 O1- ATOM 490 OD2 ASP A 41 7.998 0.366 -3.148 1.00 15.00 O ATOM 0 H ASP A 41 5.744 3.938 -4.707 1.00 15.00 H new ATOM 0 HA ASP A 41 5.316 2.261 -2.509 1.00 15.00 H new ATOM 0 HB2 ASP A 41 7.143 2.318 -4.387 1.00 15.00 H new ATOM 0 HB3 ASP A 41 7.989 3.444 -3.344 1.00 15.00 H new ATOM 495 N PRO A 42 5.691 3.493 -0.374 1.00 15.00 N ATOM 496 CA PRO A 42 5.901 4.179 0.904 1.00 15.00 C ATOM 497 C PRO A 42 7.372 4.378 1.270 1.00 15.00 C ATOM 498 O PRO A 42 7.667 5.076 2.228 1.00 15.00 O ATOM 499 CB PRO A 42 5.222 3.281 1.939 1.00 15.00 C ATOM 500 CG PRO A 42 5.003 1.983 1.250 1.00 15.00 C ATOM 501 CD PRO A 42 4.856 2.297 -0.208 1.00 15.00 C ATOM 0 HA PRO A 42 5.492 5.188 0.856 1.00 15.00 H new ATOM 0 HB2 PRO A 42 5.848 3.156 2.822 1.00 15.00 H new ATOM 0 HB3 PRO A 42 4.279 3.712 2.275 1.00 15.00 H new ATOM 0 HG2 PRO A 42 5.841 1.307 1.419 1.00 15.00 H new ATOM 0 HG3 PRO A 42 4.111 1.486 1.632 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.200 1.474 -0.835 1.00 15.00 H new ATOM 0 HD3 PRO A 42 3.817 2.489 -0.477 1.00 15.00 H new ATOM 618 N PRO B 114 -7.882 4.942 -5.464 1.00 15.00 N ATOM 619 CA PRO B 114 -7.332 4.108 -4.396 1.00 15.00 C ATOM 620 C PRO B 114 -8.433 3.318 -3.701 1.00 15.00 C ATOM 621 O PRO B 114 -9.462 3.883 -3.316 1.00 15.00 O ATOM 622 CB PRO B 114 -6.702 5.113 -3.420 1.00 15.00 C ATOM 623 CG PRO B 114 -6.599 6.392 -4.179 1.00 15.00 C ATOM 624 CD PRO B 114 -7.716 6.374 -5.180 1.00 15.00 C ATOM 0 HA PRO B 114 -6.617 3.376 -4.771 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -7.318 5.234 -2.529 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -5.721 4.774 -3.086 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -6.688 7.249 -3.512 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -5.632 6.473 -4.676 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -8.628 6.814 -4.775 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -7.462 6.937 -6.078 1.00 15.00 H new ATOM 632 N PRO B 115 -8.237 2.006 -3.539 1.00 15.00 N ATOM 633 CA PRO B 115 -9.232 1.131 -2.923 1.00 15.00 C ATOM 634 C PRO B 115 -9.557 1.546 -1.492 1.00 15.00 C ATOM 635 O PRO B 115 -8.657 1.780 -0.684 1.00 15.00 O ATOM 636 CB PRO B 115 -8.568 -0.252 -2.939 1.00 15.00 C ATOM 637 CG PRO B 115 -7.113 0.015 -3.117 1.00 15.00 C ATOM 638 CD PRO B 115 -7.024 1.272 -3.931 1.00 15.00 C ATOM 0 HA PRO B 115 -10.182 1.163 -3.457 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -8.759 -0.791 -2.011 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -8.958 -0.867 -3.751 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.617 0.137 -2.154 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -6.622 -0.815 -3.625 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.120 1.837 -3.704 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -7.008 1.060 -5.000 1.00 15.00 H new ATOM 646 N GLU B 116 -10.848 1.662 -1.198 1.00 15.00 N ATOM 647 CA GLU B 116 -11.297 1.947 0.157 1.00 15.00 C ATOM 648 C GLU B 116 -10.738 0.888 1.086 1.00 15.00 C ATOM 649 O GLU B 116 -10.817 -0.308 0.795 1.00 15.00 O ATOM 650 CB GLU B 116 -12.826 1.952 0.260 1.00 15.00 C ATOM 651 CG GLU B 116 -13.547 2.469 -0.979 1.00 15.00 C ATOM 652 CD GLU B 116 -13.638 1.426 -2.076 1.00 15.00 C ATOM 653 OE1 GLU B 116 -14.507 0.535 -1.979 1.00 15.00 O ATOM 654 OE2 GLU B 116 -12.832 1.477 -3.026 1.00 15.00 O1- ATOM 0 H GLU B 116 -11.600 1.563 -1.880 1.00 15.00 H new ATOM 0 HA GLU B 116 -10.940 2.939 0.436 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -13.166 0.937 0.464 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -13.117 2.563 1.114 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -14.551 2.790 -0.703 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -13.025 3.347 -1.359 1.00 15.00 H new ATOM 661 N TYR B 117 -10.201 1.316 2.207 1.00 15.00 N ATOM 662 CA TYR B 117 -9.449 0.416 3.057 1.00 15.00 C ATOM 663 C TYR B 117 -10.228 0.069 4.318 1.00 15.00 C ATOM 664 O TYR B 117 -10.575 0.940 5.118 1.00 15.00 O ATOM 665 CB TYR B 117 -8.104 1.051 3.437 1.00 15.00 C ATOM 666 CG TYR B 117 -7.070 0.076 3.982 1.00 15.00 C ATOM 667 CD1 TYR B 117 -7.421 -0.975 4.825 1.00 15.00 C ATOM 668 CD2 TYR B 117 -5.731 0.227 3.662 1.00 15.00 C ATOM 669 CE1 TYR B 117 -6.469 -1.839 5.328 1.00 15.00 C ATOM 670 CE2 TYR B 117 -4.776 -0.634 4.159 1.00 15.00 C ATOM 671 CZ TYR B 117 -5.148 -1.662 4.991 1.00 15.00 C ATOM 672 OH TYR B 117 -4.190 -2.508 5.496 1.00 15.00 O ATOM 0 H TYR B 117 -10.269 2.274 2.551 1.00 15.00 H new ATOM 0 HA TYR B 117 -9.273 -0.504 2.500 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -7.690 1.544 2.558 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -8.282 1.825 4.183 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -8.458 -1.117 5.091 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -5.429 1.034 3.011 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -6.760 -2.648 5.982 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -3.737 -0.501 3.895 1.00 15.00 H new ATOM 0 HH TYR B 117 -3.497 -1.984 5.949 1.00 15.00 H new ATOM 682 N MET B 118 -10.483 -1.216 4.471 1.00 15.00 N ATOM 683 CA MET B 118 -10.949 -1.791 5.718 1.00 15.00 C ATOM 684 C MET B 118 -10.649 -3.275 5.656 1.00 15.00 C ATOM 685 O MET B 118 -11.292 -4.019 4.913 1.00 15.00 O ATOM 686 CB MET B 118 -12.443 -1.534 5.939 1.00 15.00 C ATOM 687 CG MET B 118 -12.922 -1.811 7.361 1.00 15.00 C ATOM 688 SD MET B 118 -12.953 -3.565 7.787 1.00 15.00 S ATOM 689 CE MET B 118 -14.210 -4.160 6.659 1.00 15.00 C ATOM 0 H MET B 118 -10.371 -1.899 3.722 1.00 15.00 H new ATOM 0 HA MET B 118 -10.440 -1.327 6.563 1.00 15.00 H new ATOM 0 HB2 MET B 118 -12.662 -0.496 5.690 1.00 15.00 H new ATOM 0 HB3 MET B 118 -13.013 -2.155 5.248 1.00 15.00 H new ATOM 0 HG2 MET B 118 -12.272 -1.287 8.062 1.00 15.00 H new ATOM 0 HG3 MET B 118 -13.923 -1.398 7.485 1.00 15.00 H new ATOM 0 HE1 MET B 118 -14.626 -5.094 7.037 1.00 15.00 H new ATOM 0 HE2 MET B 118 -15.003 -3.418 6.574 1.00 15.00 H new ATOM 0 HE3 MET B 118 -13.767 -4.331 5.678 1.00 15.00 H new ATOM 699 N GLU B 119 -9.638 -3.681 6.397 1.00 15.00 N ATOM 700 CA GLU B 119 -9.064 -5.013 6.265 1.00 15.00 C ATOM 701 C GLU B 119 -8.032 -5.222 7.362 1.00 15.00 C ATOM 702 O GLU B 119 -7.100 -4.430 7.482 1.00 15.00 O ATOM 703 CB GLU B 119 -8.391 -5.146 4.891 1.00 15.00 C ATOM 704 CG GLU B 119 -8.004 -6.567 4.515 1.00 15.00 C ATOM 705 CD GLU B 119 -9.205 -7.467 4.325 1.00 15.00 C ATOM 706 OE1 GLU B 119 -10.109 -7.104 3.543 1.00 15.00 O1- ATOM 707 OE2 GLU B 119 -9.256 -8.540 4.964 1.00 15.00 O ATOM 0 H GLU B 119 -9.189 -3.102 7.107 1.00 15.00 H new ATOM 0 HA GLU B 119 -9.849 -5.763 6.355 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -9.066 -4.753 4.130 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -7.497 -4.523 4.876 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -7.419 -6.549 3.595 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -7.363 -6.983 5.292 1.00 15.00 H new ATOM 714 N ALA B 120 -8.208 -6.268 8.161 1.00 15.00 N ATOM 715 CA ALA B 120 -7.295 -6.561 9.263 1.00 15.00 C ATOM 716 C ALA B 120 -5.846 -6.583 8.787 1.00 15.00 C ATOM 717 O ALA B 120 -5.453 -7.554 8.113 1.00 15.00 O ATOM 718 CB ALA B 120 -7.660 -7.886 9.917 1.00 15.00 C ATOM 719 OXT ALA B 120 -5.106 -5.614 9.084 1.00 15.00 O ATOM 0 H ALA B 120 -8.978 -6.931 8.067 1.00 15.00 H new ATOM 0 HA ALA B 120 -7.394 -5.766 10.002 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -6.970 -8.090 10.736 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -8.677 -7.833 10.304 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -7.594 -8.686 9.180 1.00 15.00 H new