USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 352 hydrogens (3 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 Set 1.1: A 32 HIS : no HD1:sc= -3.27! C(o=-6.9!,f=-6.1!) USER MOD Set 1.2: B 50 TYR OH : rot -1:sc= -3.58! USER MOD Single : A 19 MET CE :methyl -140:sc= -5.51! (180deg=-6.75!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -115:sc= -1.08! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -44:sc= 0.0179 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 28 TYR OH : rot -15:sc= -5.61! USER MOD Single : A 31 ASN : amide:sc= -2.2 K(o=-2.2,f=-19!) USER MOD Single : A 35 GLN : amide:sc= -1.99 K(o=-2,f=-2.6!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.918 USER MOD Single : A 37 THR OG1 : rot -110:sc= -0.308 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 5.929 -11.727 13.814 1.00 0.00 N ATOM 2 CA PHE A 5 4.947 -10.829 14.487 1.00 0.00 C ATOM 3 C PHE A 5 4.220 -9.968 13.451 1.00 0.00 C ATOM 4 O PHE A 5 4.330 -8.758 13.449 1.00 0.00 O ATOM 5 CB PHE A 5 5.787 -9.954 15.419 1.00 0.00 C ATOM 6 CG PHE A 5 6.082 -10.711 16.691 1.00 0.00 C ATOM 7 CD1 PHE A 5 7.221 -11.522 16.774 1.00 0.00 C ATOM 8 CD2 PHE A 5 5.219 -10.603 17.788 1.00 0.00 C ATOM 9 CE1 PHE A 5 7.496 -12.224 17.953 1.00 0.00 C ATOM 10 CE2 PHE A 5 5.494 -11.305 18.968 1.00 0.00 C ATOM 11 CZ PHE A 5 6.632 -12.116 19.051 1.00 0.00 C ATOM 0 HA PHE A 5 4.182 -11.385 15.029 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.718 -9.670 14.928 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.253 -9.031 15.648 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.887 -11.606 15.928 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.341 -9.978 17.724 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.374 -12.849 18.017 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.828 -11.221 19.814 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.844 -12.658 19.961 1.00 0.00 H new ATOM 21 N GLU A 6 3.478 -10.582 12.570 1.00 0.00 N ATOM 22 CA GLU A 6 2.744 -9.798 11.535 1.00 0.00 C ATOM 23 C GLU A 6 1.853 -10.722 10.703 1.00 0.00 C ATOM 24 O GLU A 6 2.252 -11.215 9.666 1.00 0.00 O ATOM 25 CB GLU A 6 3.835 -9.176 10.663 1.00 0.00 C ATOM 26 CG GLU A 6 3.408 -7.770 10.237 1.00 0.00 C ATOM 27 CD GLU A 6 2.784 -7.828 8.841 1.00 0.00 C ATOM 28 OE1 GLU A 6 3.519 -8.052 7.894 1.00 0.00 O ATOM 29 OE2 GLU A 6 1.582 -7.647 8.743 1.00 0.00 O ATOM 0 H GLU A 6 3.348 -11.593 12.522 1.00 0.00 H new ATOM 0 HA GLU A 6 2.093 -9.042 11.974 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.774 -9.131 11.214 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.011 -9.796 9.784 1.00 0.00 H new ATOM 0 HG2 GLU A 6 2.691 -7.364 10.951 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.269 -7.102 10.235 1.00 0.00 H new ATOM 36 N ILE A 7 0.649 -10.961 11.148 1.00 0.00 N ATOM 37 CA ILE A 7 -0.266 -11.854 10.381 1.00 0.00 C ATOM 38 C ILE A 7 -0.603 -11.227 9.019 1.00 0.00 C ATOM 39 O ILE A 7 -1.276 -10.217 8.960 1.00 0.00 O ATOM 40 CB ILE A 7 -1.524 -11.962 11.245 1.00 0.00 C ATOM 41 CG1 ILE A 7 -2.070 -10.561 11.528 1.00 0.00 C ATOM 42 CG2 ILE A 7 -1.175 -12.651 12.565 1.00 0.00 C ATOM 43 CD1 ILE A 7 -3.393 -10.370 10.784 1.00 0.00 C ATOM 0 H ILE A 7 0.260 -10.577 12.009 1.00 0.00 H new ATOM 0 HA ILE A 7 0.179 -12.828 10.180 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.279 -12.545 10.719 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.220 -10.427 12.599 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.350 -9.807 11.210 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.070 -12.729 13.182 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.785 -13.649 12.363 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.421 -12.067 13.092 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.783 -9.372 10.985 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.228 -10.486 9.713 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.112 -11.116 11.123 1.00 0.00 H new ATOM 55 N PRO A 8 -0.126 -11.842 7.962 1.00 0.00 N ATOM 56 CA PRO A 8 -0.392 -11.317 6.600 1.00 0.00 C ATOM 57 C PRO A 8 -1.843 -11.591 6.185 1.00 0.00 C ATOM 58 O PRO A 8 -2.333 -11.042 5.219 1.00 0.00 O ATOM 59 CB PRO A 8 0.580 -12.094 5.717 1.00 0.00 C ATOM 60 CG PRO A 8 0.854 -13.363 6.460 1.00 0.00 C ATOM 61 CD PRO A 8 0.695 -13.064 7.928 1.00 0.00 C ATOM 0 HA PRO A 8 -0.258 -10.238 6.529 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.147 -12.297 4.738 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.497 -11.530 5.549 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.163 -14.147 6.150 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.861 -13.723 6.248 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.207 -13.886 8.451 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.660 -12.908 8.409 1.00 0.00 H new ATOM 69 N ASP A 9 -2.538 -12.431 6.912 1.00 0.00 N ATOM 70 CA ASP A 9 -3.956 -12.735 6.565 1.00 0.00 C ATOM 71 C ASP A 9 -4.105 -13.034 5.067 1.00 0.00 C ATOM 72 O ASP A 9 -5.159 -12.854 4.489 1.00 0.00 O ATOM 73 CB ASP A 9 -4.715 -11.471 6.949 1.00 0.00 C ATOM 74 CG ASP A 9 -6.217 -11.690 6.749 1.00 0.00 C ATOM 75 OD1 ASP A 9 -6.630 -12.838 6.734 1.00 0.00 O ATOM 76 OD2 ASP A 9 -6.926 -10.707 6.613 1.00 0.00 O ATOM 0 H ASP A 9 -2.181 -12.920 7.733 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.331 -13.618 7.082 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.510 -11.214 7.988 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.376 -10.633 6.341 1.00 0.00 H new ATOM 81 N ASP A 10 -3.057 -13.495 4.439 1.00 0.00 N ATOM 82 CA ASP A 10 -3.131 -13.816 2.985 1.00 0.00 C ATOM 83 C ASP A 10 -3.654 -12.615 2.187 1.00 0.00 C ATOM 84 O ASP A 10 -4.142 -12.757 1.084 1.00 0.00 O ATOM 85 CB ASP A 10 -4.106 -14.991 2.896 1.00 0.00 C ATOM 86 CG ASP A 10 -4.288 -15.399 1.433 1.00 0.00 C ATOM 87 OD1 ASP A 10 -3.286 -15.585 0.761 1.00 0.00 O ATOM 88 OD2 ASP A 10 -5.425 -15.521 1.008 1.00 0.00 O ATOM 0 H ASP A 10 -2.149 -13.664 4.873 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.154 -14.058 2.567 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.729 -15.834 3.475 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.067 -14.712 3.328 1.00 0.00 H new ATOM 93 N VAL A 11 -3.558 -11.432 2.731 1.00 0.00 N ATOM 94 CA VAL A 11 -4.050 -10.235 1.995 1.00 0.00 C ATOM 95 C VAL A 11 -3.166 -9.017 2.315 1.00 0.00 C ATOM 96 O VAL A 11 -3.015 -8.657 3.465 1.00 0.00 O ATOM 97 CB VAL A 11 -5.471 -10.014 2.511 1.00 0.00 C ATOM 98 CG1 VAL A 11 -5.448 -9.884 4.035 1.00 0.00 C ATOM 99 CG2 VAL A 11 -6.041 -8.736 1.895 1.00 0.00 C ATOM 0 H VAL A 11 -3.161 -11.244 3.651 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.024 -10.372 0.914 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.096 -10.862 2.232 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.462 -9.726 4.402 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.042 -10.796 4.472 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.824 -9.037 4.319 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.055 -8.576 2.262 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.416 -7.888 2.174 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.059 -8.832 0.809 1.00 0.00 H new ATOM 109 N PRO A 12 -2.606 -8.417 1.290 1.00 0.00 N ATOM 110 CA PRO A 12 -1.737 -7.238 1.493 1.00 0.00 C ATOM 111 C PRO A 12 -2.584 -5.970 1.644 1.00 0.00 C ATOM 112 O PRO A 12 -2.544 -5.303 2.659 1.00 0.00 O ATOM 113 CB PRO A 12 -0.904 -7.185 0.217 1.00 0.00 C ATOM 114 CG PRO A 12 -1.724 -7.878 -0.830 1.00 0.00 C ATOM 115 CD PRO A 12 -2.720 -8.773 -0.130 1.00 0.00 C ATOM 0 HA PRO A 12 -1.126 -7.305 2.393 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.692 -6.155 -0.070 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.056 -7.682 0.355 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.241 -7.148 -1.454 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.083 -8.464 -1.489 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.731 -8.606 -0.500 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.490 -9.826 -0.294 1.00 0.00 H new ATOM 123 N LEU A 13 -3.353 -5.633 0.644 1.00 0.00 N ATOM 124 CA LEU A 13 -4.204 -4.411 0.732 1.00 0.00 C ATOM 125 C LEU A 13 -5.661 -4.758 0.395 1.00 0.00 C ATOM 126 O LEU A 13 -5.915 -5.631 -0.411 1.00 0.00 O ATOM 127 CB LEU A 13 -3.625 -3.450 -0.309 1.00 0.00 C ATOM 128 CG LEU A 13 -2.228 -3.004 0.129 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.173 -3.830 -0.611 1.00 0.00 C ATOM 130 CD2 LEU A 13 -2.035 -1.523 -0.205 1.00 0.00 C ATOM 0 H LEU A 13 -3.429 -6.152 -0.231 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.204 -3.976 1.731 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.574 -3.939 -1.282 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.276 -2.583 -0.421 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.122 -3.153 1.204 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.178 -3.513 -0.299 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.307 -4.886 -0.376 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.282 -3.681 -1.685 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.040 -1.206 0.107 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.142 -1.375 -1.280 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.785 -0.931 0.319 1.00 0.00 H new ATOM 142 N PRO A 14 -6.578 -4.064 1.027 1.00 0.00 N ATOM 143 CA PRO A 14 -8.019 -4.318 0.782 1.00 0.00 C ATOM 144 C PRO A 14 -8.435 -3.787 -0.594 1.00 0.00 C ATOM 145 O PRO A 14 -7.608 -3.530 -1.447 1.00 0.00 O ATOM 146 CB PRO A 14 -8.716 -3.550 1.900 1.00 0.00 C ATOM 147 CG PRO A 14 -7.755 -2.474 2.292 1.00 0.00 C ATOM 148 CD PRO A 14 -6.367 -2.994 2.016 1.00 0.00 C ATOM 0 HA PRO A 14 -8.271 -5.378 0.782 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.662 -3.129 1.559 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.943 -4.202 2.744 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.945 -1.563 1.724 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.869 -2.222 3.346 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.718 -2.211 1.624 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.896 -3.375 2.922 1.00 0.00 H new ATOM 156 N ALA A 15 -9.712 -3.627 -0.817 1.00 0.00 N ATOM 157 CA ALA A 15 -10.183 -3.120 -2.138 1.00 0.00 C ATOM 158 C ALA A 15 -9.926 -1.614 -2.259 1.00 0.00 C ATOM 159 O ALA A 15 -9.549 -0.959 -1.308 1.00 0.00 O ATOM 160 CB ALA A 15 -11.684 -3.409 -2.161 1.00 0.00 C ATOM 0 H ALA A 15 -10.450 -3.826 -0.141 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.661 -3.596 -2.968 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.107 -3.064 -3.105 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.850 -4.482 -2.060 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.168 -2.888 -1.335 1.00 0.00 H new ATOM 166 N GLY A 16 -10.127 -1.063 -3.428 1.00 0.00 N ATOM 167 CA GLY A 16 -9.895 0.397 -3.617 1.00 0.00 C ATOM 168 C GLY A 16 -8.409 0.723 -3.424 1.00 0.00 C ATOM 169 O GLY A 16 -8.033 1.870 -3.287 1.00 0.00 O ATOM 0 H GLY A 16 -10.442 -1.563 -4.260 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.215 0.698 -4.615 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.495 0.964 -2.905 1.00 0.00 H new ATOM 173 N TRP A 17 -7.561 -0.272 -3.403 1.00 0.00 N ATOM 174 CA TRP A 17 -6.108 -0.007 -3.209 1.00 0.00 C ATOM 175 C TRP A 17 -5.318 -0.364 -4.470 1.00 0.00 C ATOM 176 O TRP A 17 -5.625 -1.320 -5.154 1.00 0.00 O ATOM 177 CB TRP A 17 -5.706 -0.922 -2.056 1.00 0.00 C ATOM 178 CG TRP A 17 -5.791 -0.159 -0.781 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.844 -0.172 0.064 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.805 0.732 -0.200 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.560 0.655 1.139 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.311 1.235 1.020 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.528 1.145 -0.611 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.573 2.121 1.805 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.785 2.035 0.173 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.303 2.523 1.378 1.00 0.00 C ATOM 0 H TRP A 17 -7.813 -1.254 -3.512 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.905 1.044 -3.003 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.362 -1.792 -2.019 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.692 -1.294 -2.206 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.756 -0.734 -0.075 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.194 0.816 1.921 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.116 0.774 -1.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -4.979 2.493 2.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.804 2.348 -0.154 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.723 3.209 1.977 1.00 0.00 H new ATOM 197 N GLU A 18 -4.301 0.395 -4.784 1.00 0.00 N ATOM 198 CA GLU A 18 -3.499 0.081 -6.003 1.00 0.00 C ATOM 199 C GLU A 18 -1.999 0.122 -5.705 1.00 0.00 C ATOM 200 O GLU A 18 -1.385 1.172 -5.740 1.00 0.00 O ATOM 201 CB GLU A 18 -3.849 1.177 -7.010 1.00 0.00 C ATOM 202 CG GLU A 18 -4.710 0.589 -8.129 1.00 0.00 C ATOM 203 CD GLU A 18 -6.170 0.534 -7.677 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.840 1.549 -7.782 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.595 -0.520 -7.233 1.00 0.00 O ATOM 0 H GLU A 18 -3.993 1.211 -4.255 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.724 -0.919 -6.373 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.384 1.985 -6.512 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.938 1.607 -7.426 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.620 1.197 -9.029 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.360 -0.411 -8.384 1.00 0.00 H new ATOM 212 N MET A 19 -1.393 -1.008 -5.441 1.00 0.00 N ATOM 213 CA MET A 19 0.069 -0.998 -5.187 1.00 0.00 C ATOM 214 C MET A 19 0.781 -0.632 -6.481 1.00 0.00 C ATOM 215 O MET A 19 0.603 -1.263 -7.503 1.00 0.00 O ATOM 216 CB MET A 19 0.457 -2.412 -4.761 1.00 0.00 C ATOM 217 CG MET A 19 0.035 -3.427 -5.830 1.00 0.00 C ATOM 218 SD MET A 19 -0.418 -4.992 -5.036 1.00 0.00 S ATOM 219 CE MET A 19 -1.732 -4.347 -3.973 1.00 0.00 C ATOM 0 H MET A 19 -1.844 -1.922 -5.392 1.00 0.00 H new ATOM 0 HA MET A 19 0.343 -0.279 -4.415 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.534 -2.468 -4.602 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.019 -2.656 -3.811 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.809 -3.040 -6.401 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.850 -3.588 -6.535 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.677 -4.826 -2.995 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.610 -3.270 -3.857 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.701 -4.556 -4.425 1.00 0.00 H new ATOM 229 N ALA A 20 1.579 0.384 -6.449 1.00 0.00 N ATOM 230 CA ALA A 20 2.298 0.802 -7.677 1.00 0.00 C ATOM 231 C ALA A 20 3.614 1.484 -7.272 1.00 0.00 C ATOM 232 O ALA A 20 4.425 0.874 -6.601 1.00 0.00 O ATOM 233 CB ALA A 20 1.311 1.741 -8.385 1.00 0.00 C ATOM 0 H ALA A 20 1.768 0.949 -5.621 1.00 0.00 H new ATOM 0 HA ALA A 20 2.584 -0.013 -8.341 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.756 2.105 -9.311 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.393 1.200 -8.612 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.083 2.586 -7.735 1.00 0.00 H new ATOM 239 N LYS A 21 3.854 2.720 -7.636 1.00 0.00 N ATOM 240 CA LYS A 21 5.142 3.344 -7.214 1.00 0.00 C ATOM 241 C LYS A 21 5.081 4.867 -7.245 1.00 0.00 C ATOM 242 O LYS A 21 4.211 5.463 -7.848 1.00 0.00 O ATOM 243 CB LYS A 21 6.182 2.827 -8.207 1.00 0.00 C ATOM 244 CG LYS A 21 5.743 3.171 -9.630 1.00 0.00 C ATOM 245 CD LYS A 21 6.927 3.759 -10.402 1.00 0.00 C ATOM 246 CE LYS A 21 7.505 2.695 -11.338 1.00 0.00 C ATOM 247 NZ LYS A 21 8.982 2.876 -11.255 1.00 0.00 N ATOM 0 H LYS A 21 3.233 3.308 -8.191 1.00 0.00 H new ATOM 0 HA LYS A 21 5.383 3.082 -6.184 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.154 3.273 -7.997 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.297 1.748 -8.101 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.374 2.278 -10.134 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.920 3.886 -9.605 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.605 4.628 -10.976 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.693 4.102 -9.707 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.211 1.693 -11.027 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.147 2.829 -12.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.452 2.182 -11.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.232 3.837 -11.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.294 2.736 -10.273 1.00 0.00 H new ATOM 261 N THR A 22 6.016 5.494 -6.584 1.00 0.00 N ATOM 262 CA THR A 22 6.045 6.982 -6.549 1.00 0.00 C ATOM 263 C THR A 22 7.488 7.484 -6.602 1.00 0.00 C ATOM 264 O THR A 22 8.386 6.785 -7.029 1.00 0.00 O ATOM 265 CB THR A 22 5.395 7.360 -5.215 1.00 0.00 C ATOM 266 OG1 THR A 22 5.471 8.767 -5.035 1.00 0.00 O ATOM 267 CG2 THR A 22 6.120 6.653 -4.063 1.00 0.00 C ATOM 0 H THR A 22 6.765 5.036 -6.064 1.00 0.00 H new ATOM 0 HA THR A 22 5.523 7.425 -7.397 1.00 0.00 H new ATOM 0 HB THR A 22 4.350 7.049 -5.222 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.042 8.968 -4.264 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.653 6.926 -3.117 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.056 5.574 -4.201 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.167 6.956 -4.051 1.00 0.00 H new ATOM 275 N SER A 23 7.716 8.691 -6.171 1.00 0.00 N ATOM 276 CA SER A 23 9.100 9.246 -6.194 1.00 0.00 C ATOM 277 C SER A 23 10.062 8.295 -5.476 1.00 0.00 C ATOM 278 O SER A 23 9.650 7.350 -4.835 1.00 0.00 O ATOM 279 CB SER A 23 9.005 10.577 -5.449 1.00 0.00 C ATOM 280 OG SER A 23 8.638 11.604 -6.358 1.00 0.00 O ATOM 0 H SER A 23 7.003 9.321 -5.802 1.00 0.00 H new ATOM 0 HA SER A 23 9.478 9.374 -7.208 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.269 10.506 -4.648 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.961 10.814 -4.983 1.00 0.00 H new ATOM 0 HG SER A 23 8.575 12.457 -5.880 1.00 0.00 H new ATOM 286 N SER A 24 11.350 8.544 -5.585 1.00 0.00 N ATOM 287 CA SER A 24 12.380 7.669 -4.916 1.00 0.00 C ATOM 288 C SER A 24 12.476 6.290 -5.588 1.00 0.00 C ATOM 289 O SER A 24 13.256 5.451 -5.180 1.00 0.00 O ATOM 290 CB SER A 24 11.927 7.509 -3.463 1.00 0.00 C ATOM 291 OG SER A 24 13.038 7.152 -2.654 1.00 0.00 O ATOM 0 H SER A 24 11.738 9.325 -6.115 1.00 0.00 H new ATOM 0 HA SER A 24 13.368 8.123 -4.990 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.487 8.439 -3.104 1.00 0.00 H new ATOM 0 HB3 SER A 24 11.154 6.744 -3.395 1.00 0.00 H new ATOM 0 HG SER A 24 13.569 6.467 -3.111 1.00 0.00 H new ATOM 297 N GLY A 25 11.700 6.041 -6.605 1.00 0.00 N ATOM 298 CA GLY A 25 11.766 4.714 -7.282 1.00 0.00 C ATOM 299 C GLY A 25 11.358 3.617 -6.297 1.00 0.00 C ATOM 300 O GLY A 25 11.916 2.539 -6.288 1.00 0.00 O ATOM 0 H GLY A 25 11.024 6.697 -6.997 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.105 4.703 -8.149 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.776 4.531 -7.649 1.00 0.00 H new ATOM 304 N GLN A 26 10.388 3.885 -5.464 1.00 0.00 N ATOM 305 CA GLN A 26 9.947 2.858 -4.479 1.00 0.00 C ATOM 306 C GLN A 26 8.468 2.522 -4.695 1.00 0.00 C ATOM 307 O GLN A 26 7.699 3.339 -5.175 1.00 0.00 O ATOM 308 CB GLN A 26 10.153 3.507 -3.110 1.00 0.00 C ATOM 309 CG GLN A 26 11.647 3.734 -2.873 1.00 0.00 C ATOM 310 CD GLN A 26 12.161 2.720 -1.849 1.00 0.00 C ATOM 311 OE1 GLN A 26 11.719 2.708 -0.716 1.00 0.00 O ATOM 312 NE2 GLN A 26 13.082 1.866 -2.199 1.00 0.00 N ATOM 0 H GLN A 26 9.883 4.770 -5.424 1.00 0.00 H new ATOM 0 HA GLN A 26 10.504 1.926 -4.576 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.618 4.455 -3.061 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.743 2.869 -2.328 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.195 3.630 -3.810 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.819 4.749 -2.514 1.00 0.00 H new ATOM 0 HE21 GLN A 26 13.452 1.876 -3.149 1.00 0.00 H new ATOM 0 HE22 GLN A 26 13.432 1.188 -1.523 1.00 0.00 H new ATOM 321 N ARG A 27 8.060 1.326 -4.344 1.00 0.00 N ATOM 322 CA ARG A 27 6.631 0.957 -4.535 1.00 0.00 C ATOM 323 C ARG A 27 5.760 1.689 -3.531 1.00 0.00 C ATOM 324 O ARG A 27 6.075 1.776 -2.361 1.00 0.00 O ATOM 325 CB ARG A 27 6.519 -0.551 -4.275 1.00 0.00 C ATOM 326 CG ARG A 27 6.346 -1.281 -5.606 1.00 0.00 C ATOM 327 CD ARG A 27 5.183 -2.270 -5.496 1.00 0.00 C ATOM 328 NE ARG A 27 5.745 -3.573 -5.956 1.00 0.00 N ATOM 329 CZ ARG A 27 5.147 -4.706 -5.665 1.00 0.00 C ATOM 330 NH1 ARG A 27 4.041 -4.724 -4.962 1.00 0.00 N ATOM 331 NH2 ARG A 27 5.662 -5.830 -6.081 1.00 0.00 N ATOM 0 H ARG A 27 8.651 0.600 -3.938 1.00 0.00 H new ATOM 0 HA ARG A 27 6.303 1.222 -5.540 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.412 -0.911 -3.763 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.672 -0.757 -3.621 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.154 -0.564 -6.404 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.264 -1.809 -5.866 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.816 -2.337 -4.472 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.341 -1.961 -6.116 1.00 0.00 H new ATOM 0 HE ARG A 27 6.605 -3.584 -6.504 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.632 -3.850 -4.632 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.589 -5.612 -4.745 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.523 -5.825 -6.628 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.204 -6.714 -5.859 1.00 0.00 H new ATOM 345 N TYR A 28 4.643 2.167 -3.971 1.00 0.00 N ATOM 346 CA TYR A 28 3.717 2.838 -3.029 1.00 0.00 C ATOM 347 C TYR A 28 2.332 2.282 -3.245 1.00 0.00 C ATOM 348 O TYR A 28 2.078 1.549 -4.180 1.00 0.00 O ATOM 349 CB TYR A 28 3.818 4.361 -3.266 1.00 0.00 C ATOM 350 CG TYR A 28 2.880 4.873 -4.350 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.601 4.103 -5.485 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.333 6.162 -4.235 1.00 0.00 C ATOM 353 CE1 TYR A 28 1.788 4.616 -6.497 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.509 6.664 -5.244 1.00 0.00 C ATOM 355 CZ TYR A 28 1.242 5.894 -6.377 1.00 0.00 C ATOM 356 OH TYR A 28 0.456 6.402 -7.386 1.00 0.00 O ATOM 0 H TYR A 28 4.328 2.124 -4.940 1.00 0.00 H new ATOM 0 HA TYR A 28 3.972 2.654 -1.985 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.599 4.881 -2.333 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.844 4.611 -3.537 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.016 3.110 -5.578 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.550 6.765 -3.366 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.581 4.022 -7.375 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.078 7.649 -5.148 1.00 0.00 H new ATOM 0 HH TYR A 28 0.574 5.862 -8.196 1.00 0.00 H new ATOM 366 N PHE A 29 1.452 2.586 -2.365 1.00 0.00 N ATOM 367 CA PHE A 29 0.093 2.036 -2.481 1.00 0.00 C ATOM 368 C PHE A 29 -0.904 3.175 -2.538 1.00 0.00 C ATOM 369 O PHE A 29 -1.162 3.867 -1.569 1.00 0.00 O ATOM 370 CB PHE A 29 -0.044 1.134 -1.256 1.00 0.00 C ATOM 371 CG PHE A 29 0.985 0.029 -1.409 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.345 0.276 -1.153 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.587 -1.230 -1.866 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.292 -0.734 -1.357 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.536 -2.242 -2.061 1.00 0.00 C ATOM 376 CZ PHE A 29 2.887 -1.992 -1.811 1.00 0.00 C ATOM 0 H PHE A 29 1.611 3.196 -1.563 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.096 1.461 -3.387 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.128 1.698 -0.339 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.050 0.719 -1.192 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.659 1.246 -0.798 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.456 -1.424 -2.070 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.337 -0.541 -1.163 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.222 -3.217 -2.405 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.619 -2.771 -1.968 1.00 0.00 H new ATOM 386 N LEU A 30 -1.424 3.381 -3.712 1.00 0.00 N ATOM 387 CA LEU A 30 -2.389 4.480 -3.952 1.00 0.00 C ATOM 388 C LEU A 30 -3.767 4.091 -3.414 1.00 0.00 C ATOM 389 O LEU A 30 -4.410 3.182 -3.908 1.00 0.00 O ATOM 390 CB LEU A 30 -2.380 4.613 -5.482 1.00 0.00 C ATOM 391 CG LEU A 30 -2.448 6.076 -5.934 1.00 0.00 C ATOM 392 CD1 LEU A 30 -1.411 6.927 -5.202 1.00 0.00 C ATOM 393 CD2 LEU A 30 -2.155 6.128 -7.430 1.00 0.00 C ATOM 0 H LEU A 30 -1.213 2.817 -4.536 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.138 5.417 -3.455 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.476 4.153 -5.880 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.226 4.066 -5.898 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.439 6.470 -5.710 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.482 7.960 -5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.598 6.885 -4.129 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.412 6.544 -5.412 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.198 7.162 -7.774 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.161 5.724 -7.620 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.896 5.536 -7.967 1.00 0.00 H new ATOM 405 N ASN A 31 -4.208 4.774 -2.395 1.00 0.00 N ATOM 406 CA ASN A 31 -5.533 4.465 -1.793 1.00 0.00 C ATOM 407 C ASN A 31 -6.620 5.309 -2.460 1.00 0.00 C ATOM 408 O ASN A 31 -6.710 6.504 -2.242 1.00 0.00 O ATOM 409 CB ASN A 31 -5.390 4.847 -0.319 1.00 0.00 C ATOM 410 CG ASN A 31 -6.675 4.515 0.428 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.747 4.522 -0.142 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.607 4.224 1.694 1.00 0.00 N ATOM 0 H ASN A 31 -3.702 5.540 -1.950 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.816 3.420 -1.920 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.552 4.311 0.125 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.171 5.911 -0.229 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.457 4.000 2.212 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.704 4.219 2.168 1.00 0.00 H new ATOM 419 N HIS A 32 -7.440 4.694 -3.271 1.00 0.00 N ATOM 420 CA HIS A 32 -8.528 5.450 -3.959 1.00 0.00 C ATOM 421 C HIS A 32 -9.746 5.606 -3.037 1.00 0.00 C ATOM 422 O HIS A 32 -10.720 6.239 -3.392 1.00 0.00 O ATOM 423 CB HIS A 32 -8.886 4.600 -5.178 1.00 0.00 C ATOM 424 CG HIS A 32 -8.488 5.327 -6.433 1.00 0.00 C ATOM 425 ND1 HIS A 32 -9.183 6.430 -6.901 1.00 0.00 N ATOM 426 CD2 HIS A 32 -7.468 5.118 -7.328 1.00 0.00 C ATOM 427 CE1 HIS A 32 -8.579 6.841 -8.031 1.00 0.00 C ATOM 428 NE2 HIS A 32 -7.529 6.076 -8.337 1.00 0.00 N ATOM 0 H HIS A 32 -7.403 3.698 -3.487 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.215 6.457 -4.235 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.376 3.638 -5.126 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.956 4.394 -5.189 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.731 4.331 -7.260 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.904 7.687 -8.619 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.905 6.172 -9.138 1.00 0.00 H new ATOM 436 N ILE A 33 -9.698 5.049 -1.855 1.00 0.00 N ATOM 437 CA ILE A 33 -10.858 5.190 -0.919 1.00 0.00 C ATOM 438 C ILE A 33 -10.642 6.442 -0.084 1.00 0.00 C ATOM 439 O ILE A 33 -11.400 7.389 -0.140 1.00 0.00 O ATOM 440 CB ILE A 33 -10.889 3.951 0.010 1.00 0.00 C ATOM 441 CG1 ILE A 33 -10.194 2.735 -0.641 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.354 3.610 0.310 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.469 1.459 0.166 1.00 0.00 C ATOM 0 H ILE A 33 -8.912 4.506 -1.497 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.797 5.264 -1.467 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.350 4.184 0.928 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.551 2.609 -1.663 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.120 2.911 -0.698 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.398 2.739 0.964 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.831 4.457 0.802 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.875 3.391 -0.622 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -9.971 0.614 -0.309 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.089 1.581 1.180 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.543 1.275 0.201 1.00 0.00 H new ATOM 455 N ASP A 34 -9.591 6.449 0.683 1.00 0.00 N ATOM 456 CA ASP A 34 -9.287 7.641 1.522 1.00 0.00 C ATOM 457 C ASP A 34 -8.373 8.609 0.756 1.00 0.00 C ATOM 458 O ASP A 34 -7.841 9.546 1.316 1.00 0.00 O ATOM 459 CB ASP A 34 -8.568 7.086 2.752 1.00 0.00 C ATOM 460 CG ASP A 34 -9.602 6.605 3.773 1.00 0.00 C ATOM 461 OD1 ASP A 34 -10.694 7.149 3.783 1.00 0.00 O ATOM 462 OD2 ASP A 34 -9.285 5.700 4.527 1.00 0.00 O ATOM 0 H ASP A 34 -8.927 5.679 0.766 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.185 8.197 1.791 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.915 6.262 2.464 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.935 7.855 3.194 1.00 0.00 H new ATOM 467 N GLN A 35 -8.186 8.388 -0.523 1.00 0.00 N ATOM 468 CA GLN A 35 -7.306 9.293 -1.321 1.00 0.00 C ATOM 469 C GLN A 35 -5.962 9.487 -0.617 1.00 0.00 C ATOM 470 O GLN A 35 -5.707 10.515 -0.019 1.00 0.00 O ATOM 471 CB GLN A 35 -8.065 10.618 -1.398 1.00 0.00 C ATOM 472 CG GLN A 35 -9.459 10.375 -1.986 1.00 0.00 C ATOM 473 CD GLN A 35 -10.509 10.523 -0.886 1.00 0.00 C ATOM 474 OE1 GLN A 35 -10.333 11.291 0.040 1.00 0.00 O ATOM 475 NE2 GLN A 35 -11.603 9.814 -0.946 1.00 0.00 N ATOM 0 H GLN A 35 -8.605 7.620 -1.047 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.089 8.887 -2.309 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.149 11.059 -0.405 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.516 11.328 -2.017 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.656 11.085 -2.789 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.512 9.378 -2.423 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -11.751 9.170 -1.723 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -12.310 9.904 -0.216 1.00 0.00 H new ATOM 484 N THR A 36 -5.097 8.510 -0.677 1.00 0.00 N ATOM 485 CA THR A 36 -3.772 8.657 0.001 1.00 0.00 C ATOM 486 C THR A 36 -2.746 7.689 -0.596 1.00 0.00 C ATOM 487 O THR A 36 -3.061 6.879 -1.442 1.00 0.00 O ATOM 488 CB THR A 36 -4.040 8.316 1.466 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.017 7.286 1.540 1.00 0.00 O ATOM 490 CG2 THR A 36 -4.549 9.559 2.197 1.00 0.00 C ATOM 0 H THR A 36 -5.246 7.624 -1.160 1.00 0.00 H new ATOM 0 HA THR A 36 -3.361 9.659 -0.121 1.00 0.00 H new ATOM 0 HB THR A 36 -3.117 7.976 1.935 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.189 7.065 2.479 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.740 9.314 3.242 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.798 10.347 2.140 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.472 9.903 1.731 1.00 0.00 H new ATOM 498 N THR A 37 -1.517 7.769 -0.156 1.00 0.00 N ATOM 499 CA THR A 37 -0.471 6.849 -0.694 1.00 0.00 C ATOM 500 C THR A 37 0.466 6.390 0.421 1.00 0.00 C ATOM 501 O THR A 37 1.084 7.191 1.093 1.00 0.00 O ATOM 502 CB THR A 37 0.329 7.666 -1.712 1.00 0.00 C ATOM 503 OG1 THR A 37 1.093 8.648 -1.026 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.614 8.352 -2.694 1.00 0.00 C ATOM 0 H THR A 37 -1.193 8.430 0.551 1.00 0.00 H new ATOM 0 HA THR A 37 -0.925 5.963 -1.138 1.00 0.00 H new ATOM 0 HB THR A 37 0.991 6.999 -2.265 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.728 9.538 -1.216 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.033 8.930 -3.413 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.200 7.600 -3.222 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.284 9.018 -2.150 1.00 0.00 H new ATOM 512 N THR A 38 0.602 5.111 0.605 1.00 0.00 N ATOM 513 CA THR A 38 1.533 4.615 1.659 1.00 0.00 C ATOM 514 C THR A 38 2.605 3.746 1.001 1.00 0.00 C ATOM 515 O THR A 38 2.435 3.287 -0.107 1.00 0.00 O ATOM 516 CB THR A 38 0.675 3.797 2.630 1.00 0.00 C ATOM 517 OG1 THR A 38 1.477 3.367 3.720 1.00 0.00 O ATOM 518 CG2 THR A 38 0.094 2.582 1.912 1.00 0.00 C ATOM 0 H THR A 38 0.114 4.388 0.077 1.00 0.00 H new ATOM 0 HA THR A 38 2.040 5.423 2.187 1.00 0.00 H new ATOM 0 HB THR A 38 -0.142 4.417 2.999 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.930 2.845 4.343 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.515 2.005 2.608 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.524 2.914 1.078 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.906 1.959 1.537 1.00 0.00 H new ATOM 526 N TRP A 39 3.709 3.524 1.657 1.00 0.00 N ATOM 527 CA TRP A 39 4.776 2.686 1.031 1.00 0.00 C ATOM 528 C TRP A 39 4.628 1.232 1.484 1.00 0.00 C ATOM 529 O TRP A 39 5.076 0.316 0.824 1.00 0.00 O ATOM 530 CB TRP A 39 6.119 3.261 1.512 1.00 0.00 C ATOM 531 CG TRP A 39 6.119 4.762 1.457 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.614 5.569 2.419 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.645 5.645 0.420 1.00 0.00 C ATOM 534 NE1 TRP A 39 5.797 6.885 2.043 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.428 6.986 0.822 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.284 5.425 -0.817 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.829 8.062 0.033 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.689 6.507 -1.612 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.463 7.824 -1.187 1.00 0.00 C ATOM 0 H TRP A 39 3.920 3.881 2.589 1.00 0.00 H new ATOM 0 HA TRP A 39 4.710 2.702 -0.057 1.00 0.00 H new ATOM 0 HB2 TRP A 39 6.314 2.932 2.533 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.927 2.872 0.892 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.144 5.237 3.333 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.501 7.686 2.601 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.463 4.415 -1.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.650 9.074 0.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.178 6.325 -2.558 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.779 8.653 -1.803 1.00 0.00 H new ATOM 550 N GLN A 40 3.998 1.014 2.607 1.00 0.00 N ATOM 551 CA GLN A 40 3.818 -0.382 3.103 1.00 0.00 C ATOM 552 C GLN A 40 2.337 -0.768 3.056 1.00 0.00 C ATOM 553 O GLN A 40 1.534 -0.111 2.425 1.00 0.00 O ATOM 554 CB GLN A 40 4.321 -0.355 4.547 1.00 0.00 C ATOM 555 CG GLN A 40 5.784 -0.800 4.587 1.00 0.00 C ATOM 556 CD GLN A 40 6.510 -0.064 5.715 1.00 0.00 C ATOM 557 OE1 GLN A 40 6.488 -0.496 6.850 1.00 0.00 O ATOM 558 NE2 GLN A 40 7.158 1.037 5.446 1.00 0.00 N ATOM 0 H GLN A 40 3.601 1.741 3.202 1.00 0.00 H new ATOM 0 HA GLN A 40 4.357 -1.111 2.498 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.224 0.650 4.958 1.00 0.00 H new ATOM 0 HB3 GLN A 40 3.713 -1.013 5.167 1.00 0.00 H new ATOM 0 HG2 GLN A 40 5.844 -1.877 4.744 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.266 -0.590 3.632 1.00 0.00 H new ATOM 0 HE21 GLN A 40 7.176 1.398 4.492 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.647 1.536 6.189 1.00 0.00 H new ATOM 567 N ASP A 41 1.969 -1.831 3.719 1.00 0.00 N ATOM 568 CA ASP A 41 0.539 -2.255 3.709 1.00 0.00 C ATOM 569 C ASP A 41 -0.189 -1.683 4.934 1.00 0.00 C ATOM 570 O ASP A 41 0.338 -1.712 6.029 1.00 0.00 O ATOM 571 CB ASP A 41 0.580 -3.781 3.774 1.00 0.00 C ATOM 572 CG ASP A 41 1.153 -4.334 2.467 1.00 0.00 C ATOM 573 OD1 ASP A 41 2.097 -3.748 1.965 1.00 0.00 O ATOM 574 OD2 ASP A 41 0.637 -5.331 1.992 1.00 0.00 O ATOM 0 H ASP A 41 2.595 -2.423 4.266 1.00 0.00 H new ATOM 0 HA ASP A 41 0.006 -1.899 2.827 1.00 0.00 H new ATOM 0 HB2 ASP A 41 1.192 -4.103 4.616 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.423 -4.175 3.939 1.00 0.00 H new ATOM 579 N PRO A 42 -1.380 -1.177 4.717 1.00 0.00 N ATOM 580 CA PRO A 42 -2.167 -0.598 5.833 1.00 0.00 C ATOM 581 C PRO A 42 -2.717 -1.708 6.732 1.00 0.00 C ATOM 582 O PRO A 42 -2.530 -1.698 7.933 1.00 0.00 O ATOM 583 CB PRO A 42 -3.301 0.142 5.131 1.00 0.00 C ATOM 584 CG PRO A 42 -3.453 -0.544 3.810 1.00 0.00 C ATOM 585 CD PRO A 42 -2.100 -1.094 3.436 1.00 0.00 C ATOM 0 HA PRO A 42 -1.577 0.052 6.478 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -4.223 0.092 5.710 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -3.063 1.198 5.002 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -4.190 -1.345 3.875 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -3.807 0.155 3.052 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -2.184 -2.072 2.962 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -1.585 -0.441 2.731 1.00 0.00 H new ATOM 593 N ARG A 43 -3.395 -2.666 6.161 1.00 0.00 N ATOM 594 CA ARG A 43 -3.956 -3.777 6.984 1.00 0.00 C ATOM 595 C ARG A 43 -2.828 -4.670 7.509 1.00 0.00 C ATOM 596 O ARG A 43 -2.323 -5.524 6.808 1.00 0.00 O ATOM 597 CB ARG A 43 -4.859 -4.559 6.029 1.00 0.00 C ATOM 598 CG ARG A 43 -6.217 -4.795 6.692 1.00 0.00 C ATOM 599 CD ARG A 43 -7.322 -4.706 5.637 1.00 0.00 C ATOM 600 NE ARG A 43 -8.230 -3.626 6.125 1.00 0.00 N ATOM 601 CZ ARG A 43 -9.459 -3.525 5.676 1.00 0.00 C ATOM 602 NH1 ARG A 43 -9.926 -4.369 4.787 1.00 0.00 N ATOM 603 NH2 ARG A 43 -10.229 -2.571 6.120 1.00 0.00 N ATOM 0 H ARG A 43 -3.585 -2.728 5.161 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.501 -3.412 7.854 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.988 -4.006 5.098 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.397 -5.512 5.773 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.235 -5.774 7.171 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -6.386 -4.055 7.474 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.913 -4.466 4.656 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -7.852 -5.653 5.538 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.891 -2.958 6.817 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.331 -5.119 4.434 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -10.884 -4.276 4.449 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -9.875 -1.910 6.811 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -11.185 -2.486 5.776 1.00 0.00 H new ATOM 617 N LYS A 44 -2.431 -4.479 8.738 1.00 0.00 N ATOM 618 CA LYS A 44 -1.337 -5.317 9.307 1.00 0.00 C ATOM 619 C LYS A 44 -0.109 -5.278 8.393 1.00 0.00 C ATOM 620 O LYS A 44 -0.044 -6.090 7.485 1.00 0.00 O ATOM 621 CB LYS A 44 -1.914 -6.732 9.370 1.00 0.00 C ATOM 622 CG LYS A 44 -3.196 -6.725 10.205 1.00 0.00 C ATOM 623 CD LYS A 44 -2.908 -7.314 11.587 1.00 0.00 C ATOM 624 CE LYS A 44 -3.134 -6.242 12.655 1.00 0.00 C ATOM 625 NZ LYS A 44 -4.559 -6.403 13.062 1.00 0.00 N ATOM 626 OXT LYS A 44 0.745 -4.437 8.618 1.00 0.00 O ATOM 0 H LYS A 44 -2.817 -3.779 9.372 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.014 -4.964 10.286 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.125 -7.095 8.364 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.186 -7.414 9.809 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.573 -5.707 10.303 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.971 -7.305 9.705 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.557 -8.170 11.772 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.881 -7.677 11.633 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.463 -6.381 13.502 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.946 -5.244 12.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -4.792 -5.702 13.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.174 -6.259 12.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.706 -7.360 13.441 1.00 0.00 H new TER 640 LYS A 44 HETATM 641 C ACE B 45 7.129 12.403 4.400 1.00 0.00 C HETATM 642 O ACE B 45 7.087 13.442 3.771 1.00 0.00 O HETATM 643 CH3 ACE B 45 6.079 12.093 5.468 1.00 0.00 C HETATM 0 H1 ACE B 45 5.550 11.177 5.203 1.00 0.00 H new HETATM 0 H2 ACE B 45 6.569 11.963 6.433 1.00 0.00 H new HETATM 0 H3 ACE B 45 5.369 12.917 5.530 1.00 0.00 H new ATOM 647 N PRO B 46 8.036 11.481 4.226 1.00 0.00 N ATOM 648 CA PRO B 46 8.123 10.775 2.919 1.00 0.00 C ATOM 649 C PRO B 46 6.757 10.208 2.521 1.00 0.00 C ATOM 650 O PRO B 46 6.346 9.165 2.991 1.00 0.00 O ATOM 651 CB PRO B 46 9.120 9.650 3.174 1.00 0.00 C ATOM 652 CG PRO B 46 9.051 9.398 4.644 1.00 0.00 C ATOM 653 CD PRO B 46 8.670 10.700 5.300 1.00 0.00 C ATOM 0 HA PRO B 46 8.430 11.431 2.105 1.00 0.00 H new ATOM 0 HB2 PRO B 46 8.859 8.756 2.608 1.00 0.00 H new ATOM 0 HB3 PRO B 46 10.126 9.938 2.870 1.00 0.00 H new ATOM 0 HG2 PRO B 46 8.316 8.625 4.868 1.00 0.00 H new ATOM 0 HG3 PRO B 46 10.011 9.044 5.020 1.00 0.00 H new ATOM 0 HD2 PRO B 46 7.984 10.540 6.132 1.00 0.00 H new ATOM 0 HD3 PRO B 46 9.544 11.213 5.701 1.00 0.00 H new ATOM 661 N LEU B 47 6.050 10.886 1.658 1.00 0.00 N ATOM 662 CA LEU B 47 4.712 10.386 1.232 1.00 0.00 C ATOM 663 C LEU B 47 4.139 11.287 0.125 1.00 0.00 C ATOM 664 O LEU B 47 3.945 12.467 0.339 1.00 0.00 O ATOM 665 CB LEU B 47 3.844 10.467 2.488 1.00 0.00 C ATOM 666 CG LEU B 47 2.453 9.909 2.184 1.00 0.00 C ATOM 667 CD1 LEU B 47 2.210 8.656 3.030 1.00 0.00 C ATOM 668 CD2 LEU B 47 1.396 10.962 2.521 1.00 0.00 C ATOM 0 H LEU B 47 6.341 11.765 1.230 1.00 0.00 H new ATOM 0 HA LEU B 47 4.756 9.374 0.829 1.00 0.00 H new ATOM 0 HB2 LEU B 47 4.305 9.902 3.298 1.00 0.00 H new ATOM 0 HB3 LEU B 47 3.767 11.501 2.824 1.00 0.00 H new ATOM 0 HG LEU B 47 2.388 9.653 1.126 1.00 0.00 H new ATOM 0 HD11 LEU B 47 1.219 8.258 2.814 1.00 0.00 H new ATOM 0 HD12 LEU B 47 2.963 7.905 2.792 1.00 0.00 H new ATOM 0 HD13 LEU B 47 2.275 8.913 4.087 1.00 0.00 H new ATOM 0 HD21 LEU B 47 0.404 10.565 2.304 1.00 0.00 H new ATOM 0 HD22 LEU B 47 1.461 11.218 3.579 1.00 0.00 H new ATOM 0 HD23 LEU B 47 1.568 11.855 1.920 1.00 0.00 H new ATOM 680 N PRO B 48 3.887 10.708 -1.027 1.00 0.00 N ATOM 681 CA PRO B 48 3.334 11.496 -2.158 1.00 0.00 C ATOM 682 C PRO B 48 1.861 11.841 -1.899 1.00 0.00 C ATOM 683 O PRO B 48 1.138 11.058 -1.316 1.00 0.00 O ATOM 684 CB PRO B 48 3.471 10.556 -3.352 1.00 0.00 C ATOM 685 CG PRO B 48 3.486 9.181 -2.763 1.00 0.00 C ATOM 686 CD PRO B 48 4.085 9.295 -1.385 1.00 0.00 C ATOM 0 HA PRO B 48 3.847 12.446 -2.310 1.00 0.00 H new ATOM 0 HB2 PRO B 48 2.641 10.678 -4.048 1.00 0.00 H new ATOM 0 HB3 PRO B 48 4.386 10.757 -3.909 1.00 0.00 H new ATOM 0 HG2 PRO B 48 2.476 8.773 -2.711 1.00 0.00 H new ATOM 0 HG3 PRO B 48 4.073 8.503 -3.383 1.00 0.00 H new ATOM 0 HD2 PRO B 48 3.589 8.631 -0.678 1.00 0.00 H new ATOM 0 HD3 PRO B 48 5.142 9.028 -1.386 1.00 0.00 H new ATOM 694 N PRO B 49 1.460 13.007 -2.345 1.00 0.00 N ATOM 695 CA PRO B 49 0.055 13.446 -2.152 1.00 0.00 C ATOM 696 C PRO B 49 -0.880 12.663 -3.077 1.00 0.00 C ATOM 697 O PRO B 49 -0.495 11.680 -3.677 1.00 0.00 O ATOM 698 CB PRO B 49 0.083 14.923 -2.535 1.00 0.00 C ATOM 699 CG PRO B 49 1.251 15.061 -3.460 1.00 0.00 C ATOM 700 CD PRO B 49 2.258 14.015 -3.058 1.00 0.00 C ATOM 0 HA PRO B 49 -0.309 13.281 -1.138 1.00 0.00 H new ATOM 0 HB2 PRO B 49 -0.845 15.222 -3.023 1.00 0.00 H new ATOM 0 HB3 PRO B 49 0.199 15.557 -1.656 1.00 0.00 H new ATOM 0 HG2 PRO B 49 0.941 14.920 -4.496 1.00 0.00 H new ATOM 0 HG3 PRO B 49 1.683 16.059 -3.389 1.00 0.00 H new ATOM 0 HD2 PRO B 49 2.757 13.587 -3.927 1.00 0.00 H new ATOM 0 HD3 PRO B 49 3.035 14.434 -2.419 1.00 0.00 H new ATOM 708 N TYR B 50 -2.108 13.090 -3.195 1.00 0.00 N ATOM 709 CA TYR B 50 -3.067 12.369 -4.081 1.00 0.00 C ATOM 710 C TYR B 50 -4.274 13.260 -4.388 1.00 0.00 C ATOM 711 O TYR B 50 -4.872 13.070 -5.434 1.00 0.00 O ATOM 712 CB TYR B 50 -3.498 11.138 -3.281 1.00 0.00 C ATOM 713 CG TYR B 50 -4.271 10.201 -4.178 1.00 0.00 C ATOM 714 CD1 TYR B 50 -3.628 9.570 -5.250 1.00 0.00 C ATOM 715 CD2 TYR B 50 -5.630 9.964 -3.937 1.00 0.00 C ATOM 716 CE1 TYR B 50 -4.345 8.702 -6.082 1.00 0.00 C ATOM 717 CE2 TYR B 50 -6.346 9.095 -4.770 1.00 0.00 C ATOM 718 CZ TYR B 50 -5.703 8.464 -5.842 1.00 0.00 C ATOM 719 OH TYR B 50 -6.409 7.607 -6.661 1.00 0.00 O ATOM 720 OXT TYR B 50 -4.578 14.113 -3.573 1.00 0.00 O ATOM 0 H TYR B 50 -2.489 13.906 -2.717 1.00 0.00 H new ATOM 0 HA TYR B 50 -2.621 12.097 -5.038 1.00 0.00 H new ATOM 0 HB2 TYR B 50 -2.623 10.631 -2.874 1.00 0.00 H new ATOM 0 HB3 TYR B 50 -4.114 11.439 -2.434 1.00 0.00 H new ATOM 0 HD1 TYR B 50 -2.580 9.753 -5.435 1.00 0.00 H new ATOM 0 HD2 TYR B 50 -6.125 10.451 -3.110 1.00 0.00 H new ATOM 0 HE1 TYR B 50 -3.850 8.216 -6.910 1.00 0.00 H new ATOM 0 HE2 TYR B 50 -7.394 8.912 -4.585 1.00 0.00 H new ATOM 0 HH TYR B 50 -5.818 7.265 -7.364 1.00 0.00 H new TER 730 TYR B 50