USER MOD reduce.3.24.130724 H: found=0, std=0, add=554, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 551 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 Set 1.1: A 56 HIS :FLIP no HE2:sc= -19.1! C(o=-24!,f=-21!) USER MOD Set 1.2: A 58 TYR OH : rot 142:sc= -2.37! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HE2:sc= -6.52! C(o=-6.5!,f=-9.6!) USER MOD Single : A 19 SER OG : rot 66:sc= 1.31 USER MOD Single : A 21 GLN : amide:sc= -0.499 K(o=-0.5,f=-1.2) USER MOD Single : A 26 HIS :FLIP no HE2:sc= -10.6! C(o=-13!,f=-11!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -113:sc= 0.353 USER MOD Single : A 44 SER OG : rot -17:sc= 0.305! USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 64 TYR OH : rot 180:sc= -1.2 USER MOD Single : A 65 HIS : no HD1:sc= -2.03! C(o=-2!,f=-1.9!) USER MOD Single : A 67 THR OG1 : rot 180:sc= -1.27 USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 81 THR OG1 : rot 120:sc= -1.74 USER MOD Single : A 84 GLN : amide:sc= -0.0892 K(o=-0.089,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 8 -4.515 9.855 -9.237 1.00 0.00 N ATOM 2 CA ALA A 8 -3.846 9.432 -10.498 1.00 0.00 C ATOM 3 C ALA A 8 -4.468 8.118 -10.972 1.00 0.00 C ATOM 4 O ALA A 8 -5.058 7.390 -10.202 1.00 0.00 O ATOM 5 CB ALA A 8 -2.345 9.253 -10.241 1.00 0.00 C ATOM 0 HA ALA A 8 -3.980 10.190 -11.270 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.852 8.943 -11.163 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.919 10.197 -9.901 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.195 8.491 -9.476 1.00 0.00 H new ATOM 11 N THR A 9 -4.355 7.815 -12.235 1.00 0.00 N ATOM 12 CA THR A 9 -4.952 6.556 -12.752 1.00 0.00 C ATOM 13 C THR A 9 -4.143 5.373 -12.246 1.00 0.00 C ATOM 14 O THR A 9 -2.951 5.476 -12.002 1.00 0.00 O ATOM 15 CB THR A 9 -4.960 6.564 -14.279 1.00 0.00 C ATOM 16 OG1 THR A 9 -6.070 5.810 -14.747 1.00 0.00 O ATOM 17 CG2 THR A 9 -3.667 5.949 -14.813 1.00 0.00 C ATOM 0 H THR A 9 -3.875 8.386 -12.930 1.00 0.00 H new ATOM 0 HA THR A 9 -5.980 6.474 -12.399 1.00 0.00 H new ATOM 0 HB THR A 9 -5.037 7.593 -14.631 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.079 5.815 -15.727 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.682 5.959 -15.903 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.815 6.527 -14.457 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.581 4.921 -14.461 1.00 0.00 H new ATOM 25 N LEU A 10 -4.802 4.262 -12.071 1.00 0.00 N ATOM 26 CA LEU A 10 -4.136 3.039 -11.550 1.00 0.00 C ATOM 27 C LEU A 10 -3.632 2.176 -12.706 1.00 0.00 C ATOM 28 O LEU A 10 -4.378 1.405 -13.275 1.00 0.00 O ATOM 29 CB LEU A 10 -5.162 2.215 -10.759 1.00 0.00 C ATOM 30 CG LEU A 10 -5.656 2.983 -9.527 1.00 0.00 C ATOM 31 CD1 LEU A 10 -6.477 4.210 -9.943 1.00 0.00 C ATOM 32 CD2 LEU A 10 -6.536 2.059 -8.688 1.00 0.00 C ATOM 0 H LEU A 10 -5.796 4.150 -12.272 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.298 3.336 -10.919 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.008 1.969 -11.401 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.713 1.272 -10.447 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.792 3.318 -8.952 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.817 4.739 -9.053 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.858 4.874 -10.546 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -7.340 3.889 -10.526 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.893 2.596 -7.809 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.388 1.729 -9.282 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.956 1.191 -8.373 1.00 0.00 H new ATOM 44 N VAL A 11 -2.377 2.265 -13.045 1.00 0.00 N ATOM 45 CA VAL A 11 -1.862 1.406 -14.143 1.00 0.00 C ATOM 46 C VAL A 11 -0.957 0.342 -13.533 1.00 0.00 C ATOM 47 O VAL A 11 0.175 0.603 -13.196 1.00 0.00 O ATOM 48 CB VAL A 11 -1.074 2.242 -15.145 1.00 0.00 C ATOM 49 CG1 VAL A 11 -0.824 1.399 -16.398 1.00 0.00 C ATOM 50 CG2 VAL A 11 -1.885 3.483 -15.519 1.00 0.00 C ATOM 0 H VAL A 11 -1.693 2.888 -12.615 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.695 0.939 -14.668 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.124 2.551 -14.709 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.261 1.985 -17.124 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.255 0.509 -16.130 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.778 1.102 -16.833 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.323 4.082 -16.236 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.832 3.178 -15.964 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.079 4.074 -14.624 1.00 0.00 H new ATOM 60 N GLY A 12 -1.448 -0.855 -13.375 1.00 0.00 N ATOM 61 CA GLY A 12 -0.609 -1.929 -12.772 1.00 0.00 C ATOM 62 C GLY A 12 -0.365 -3.035 -13.804 1.00 0.00 C ATOM 63 O GLY A 12 -0.961 -4.092 -13.727 1.00 0.00 O ATOM 0 H GLY A 12 -2.393 -1.137 -13.637 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.342 -1.515 -12.436 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.105 -2.341 -11.893 1.00 0.00 H new ATOM 67 N PRO A 13 0.510 -2.755 -14.739 1.00 0.00 N ATOM 68 CA PRO A 13 0.864 -3.708 -15.806 1.00 0.00 C ATOM 69 C PRO A 13 1.722 -4.861 -15.274 1.00 0.00 C ATOM 70 O PRO A 13 2.504 -4.710 -14.345 1.00 0.00 O ATOM 71 CB PRO A 13 1.648 -2.858 -16.809 1.00 0.00 C ATOM 72 CG PRO A 13 2.171 -1.636 -16.023 1.00 0.00 C ATOM 73 CD PRO A 13 1.227 -1.466 -14.819 1.00 0.00 C ATOM 0 HA PRO A 13 -0.014 -4.182 -16.245 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.473 -3.426 -17.239 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.011 -2.545 -17.636 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.198 -1.795 -15.694 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.171 -0.742 -16.647 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.782 -1.261 -13.903 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.538 -0.635 -14.967 1.00 0.00 H new ATOM 81 N HIS A 14 1.568 -6.011 -15.883 1.00 0.00 N ATOM 82 CA HIS A 14 2.336 -7.226 -15.481 1.00 0.00 C ATOM 83 C HIS A 14 1.600 -8.467 -15.980 1.00 0.00 C ATOM 84 O HIS A 14 2.199 -9.455 -16.359 1.00 0.00 O ATOM 85 CB HIS A 14 2.458 -7.307 -13.958 1.00 0.00 C ATOM 86 CG HIS A 14 2.915 -8.684 -13.576 1.00 0.00 C ATOM 87 ND1 HIS A 14 4.256 -9.031 -13.544 1.00 0.00 N ATOM 88 CD2 HIS A 14 2.226 -9.814 -13.220 1.00 0.00 C ATOM 89 CE1 HIS A 14 4.330 -10.322 -13.182 1.00 0.00 C ATOM 90 NE2 HIS A 14 3.121 -10.847 -12.972 1.00 0.00 N ATOM 0 H HIS A 14 0.925 -6.159 -16.661 1.00 0.00 H new ATOM 0 HA HIS A 14 3.334 -7.170 -15.916 1.00 0.00 H new ATOM 0 HB2 HIS A 14 3.167 -6.562 -13.597 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.498 -7.086 -13.491 1.00 0.00 H new ATOM 0 HD1 HIS A 14 5.043 -8.418 -13.757 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.151 -9.890 -13.144 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.255 -10.869 -13.074 1.00 0.00 H new ATOM 98 N GLY A 15 0.303 -8.421 -15.966 1.00 0.00 N ATOM 99 CA GLY A 15 -0.501 -9.588 -16.417 1.00 0.00 C ATOM 100 C GLY A 15 -1.037 -10.313 -15.181 1.00 0.00 C ATOM 101 O GLY A 15 -1.400 -9.682 -14.208 1.00 0.00 O ATOM 0 H GLY A 15 -0.243 -7.616 -15.658 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.325 -9.259 -17.050 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.112 -10.262 -17.016 1.00 0.00 H new ATOM 105 N PRO A 16 -1.054 -11.616 -15.248 1.00 0.00 N ATOM 106 CA PRO A 16 -1.522 -12.453 -14.135 1.00 0.00 C ATOM 107 C PRO A 16 -0.438 -12.524 -13.062 1.00 0.00 C ATOM 108 O PRO A 16 0.738 -12.450 -13.353 1.00 0.00 O ATOM 109 CB PRO A 16 -1.752 -13.820 -14.777 1.00 0.00 C ATOM 110 CG PRO A 16 -0.886 -13.845 -16.061 1.00 0.00 C ATOM 111 CD PRO A 16 -0.607 -12.375 -16.432 1.00 0.00 C ATOM 0 HA PRO A 16 -2.420 -12.073 -13.649 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.464 -14.623 -14.098 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.806 -13.966 -15.015 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.045 -14.385 -15.890 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.407 -14.357 -16.870 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.451 -12.209 -16.636 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.155 -12.078 -17.326 1.00 0.00 H new ATOM 119 N LEU A 17 -0.818 -12.657 -11.826 1.00 0.00 N ATOM 120 CA LEU A 17 0.201 -12.717 -10.745 1.00 0.00 C ATOM 121 C LEU A 17 0.124 -14.063 -10.034 1.00 0.00 C ATOM 122 O LEU A 17 -0.870 -14.397 -9.424 1.00 0.00 O ATOM 123 CB LEU A 17 -0.061 -11.597 -9.738 1.00 0.00 C ATOM 124 CG LEU A 17 0.293 -10.252 -10.373 1.00 0.00 C ATOM 125 CD1 LEU A 17 -0.862 -9.271 -10.168 1.00 0.00 C ATOM 126 CD2 LEU A 17 1.558 -9.697 -9.714 1.00 0.00 C ATOM 0 H LEU A 17 -1.787 -12.727 -11.517 1.00 0.00 H new ATOM 0 HA LEU A 17 1.193 -12.597 -11.180 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.108 -11.604 -9.433 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.534 -11.755 -8.838 1.00 0.00 H new ATOM 0 HG LEU A 17 0.468 -10.388 -11.440 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.610 -8.312 -10.621 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.763 -9.667 -10.636 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.038 -9.133 -9.101 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.812 -8.738 -10.165 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.383 -9.561 -8.647 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.381 -10.396 -9.860 1.00 0.00 H new ATOM 138 N ALA A 18 1.171 -14.830 -10.095 1.00 0.00 N ATOM 139 CA ALA A 18 1.168 -16.147 -9.407 1.00 0.00 C ATOM 140 C ALA A 18 1.788 -15.968 -8.024 1.00 0.00 C ATOM 141 O ALA A 18 2.359 -14.939 -7.723 1.00 0.00 O ATOM 142 CB ALA A 18 1.990 -17.153 -10.212 1.00 0.00 C ATOM 0 H ALA A 18 2.032 -14.602 -10.593 1.00 0.00 H new ATOM 0 HA ALA A 18 0.148 -16.520 -9.317 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.985 -18.117 -9.703 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.557 -17.265 -11.206 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.016 -16.796 -10.302 1.00 0.00 H new ATOM 148 N SER A 19 1.677 -16.951 -7.178 1.00 0.00 N ATOM 149 CA SER A 19 2.262 -16.824 -5.817 1.00 0.00 C ATOM 150 C SER A 19 3.754 -16.519 -5.943 1.00 0.00 C ATOM 151 O SER A 19 4.512 -17.288 -6.500 1.00 0.00 O ATOM 152 CB SER A 19 2.067 -18.130 -5.050 1.00 0.00 C ATOM 153 OG SER A 19 3.063 -18.227 -4.042 1.00 0.00 O ATOM 0 H SER A 19 1.207 -17.836 -7.370 1.00 0.00 H new ATOM 0 HA SER A 19 1.766 -16.017 -5.277 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.074 -18.159 -4.602 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.135 -18.980 -5.730 1.00 0.00 H new ATOM 0 HG SER A 19 2.924 -17.522 -3.376 1.00 0.00 H new ATOM 159 N GLY A 20 4.178 -15.393 -5.443 1.00 0.00 N ATOM 160 CA GLY A 20 5.617 -15.026 -5.547 1.00 0.00 C ATOM 161 C GLY A 20 5.847 -14.321 -6.883 1.00 0.00 C ATOM 162 O GLY A 20 6.803 -14.589 -7.584 1.00 0.00 O ATOM 0 H GLY A 20 3.589 -14.710 -4.966 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.901 -14.373 -4.721 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.240 -15.917 -5.478 1.00 0.00 H new ATOM 166 N GLN A 21 4.962 -13.433 -7.249 1.00 0.00 N ATOM 167 CA GLN A 21 5.111 -12.718 -8.550 1.00 0.00 C ATOM 168 C GLN A 21 5.428 -11.235 -8.325 1.00 0.00 C ATOM 169 O GLN A 21 5.032 -10.638 -7.339 1.00 0.00 O ATOM 170 CB GLN A 21 3.809 -12.837 -9.343 1.00 0.00 C ATOM 171 CG GLN A 21 4.077 -12.533 -10.815 1.00 0.00 C ATOM 172 CD GLN A 21 5.133 -13.500 -11.355 1.00 0.00 C ATOM 173 OE1 GLN A 21 6.263 -13.115 -11.586 1.00 0.00 O ATOM 174 NE2 GLN A 21 4.812 -14.745 -11.570 1.00 0.00 N ATOM 0 H GLN A 21 4.141 -13.171 -6.703 1.00 0.00 H new ATOM 0 HA GLN A 21 5.934 -13.171 -9.103 1.00 0.00 H new ATOM 0 HB2 GLN A 21 3.397 -13.841 -9.238 1.00 0.00 H new ATOM 0 HB3 GLN A 21 3.066 -12.145 -8.948 1.00 0.00 H new ATOM 0 HG2 GLN A 21 3.156 -12.627 -11.390 1.00 0.00 H new ATOM 0 HG3 GLN A 21 4.420 -11.504 -10.928 1.00 0.00 H new ATOM 0 HE21 GLN A 21 3.864 -15.068 -11.376 1.00 0.00 H new ATOM 0 HE22 GLN A 21 5.509 -15.396 -11.932 1.00 0.00 H new ATOM 183 N LEU A 22 6.138 -10.640 -9.253 1.00 0.00 N ATOM 184 CA LEU A 22 6.494 -9.197 -9.137 1.00 0.00 C ATOM 185 C LEU A 22 5.744 -8.409 -10.211 1.00 0.00 C ATOM 186 O LEU A 22 6.122 -8.404 -11.365 1.00 0.00 O ATOM 187 CB LEU A 22 8.006 -9.034 -9.355 1.00 0.00 C ATOM 188 CG LEU A 22 8.486 -7.643 -8.899 1.00 0.00 C ATOM 189 CD1 LEU A 22 7.882 -6.543 -9.784 1.00 0.00 C ATOM 190 CD2 LEU A 22 8.074 -7.402 -7.446 1.00 0.00 C ATOM 0 H LEU A 22 6.488 -11.100 -10.093 1.00 0.00 H new ATOM 0 HA LEU A 22 6.221 -8.826 -8.149 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.541 -9.806 -8.802 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.242 -9.176 -10.410 1.00 0.00 H new ATOM 0 HG LEU A 22 9.572 -7.611 -8.986 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.234 -5.569 -9.445 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.188 -6.699 -10.818 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.795 -6.579 -9.718 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.416 -6.417 -7.129 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.988 -7.453 -7.362 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.523 -8.164 -6.809 1.00 0.00 H new ATOM 202 N ALA A 23 4.696 -7.728 -9.843 1.00 0.00 N ATOM 203 CA ALA A 23 3.946 -6.924 -10.848 1.00 0.00 C ATOM 204 C ALA A 23 4.609 -5.550 -10.938 1.00 0.00 C ATOM 205 O ALA A 23 5.262 -5.123 -10.016 1.00 0.00 O ATOM 206 CB ALA A 23 2.489 -6.772 -10.405 1.00 0.00 C ATOM 0 H ALA A 23 4.327 -7.693 -8.893 1.00 0.00 H new ATOM 0 HA ALA A 23 3.962 -7.417 -11.820 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.944 -6.183 -11.143 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.031 -7.757 -10.317 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.453 -6.267 -9.440 1.00 0.00 H new ATOM 212 N ALA A 24 4.463 -4.845 -12.024 1.00 0.00 N ATOM 213 CA ALA A 24 5.113 -3.507 -12.101 1.00 0.00 C ATOM 214 C ALA A 24 4.027 -2.452 -12.286 1.00 0.00 C ATOM 215 O ALA A 24 3.392 -2.375 -13.311 1.00 0.00 O ATOM 216 CB ALA A 24 6.106 -3.490 -13.263 1.00 0.00 C ATOM 0 H ALA A 24 3.932 -5.129 -12.847 1.00 0.00 H new ATOM 0 HA ALA A 24 5.663 -3.291 -11.185 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.582 -2.511 -13.320 1.00 0.00 H new ATOM 0 HB2 ALA A 24 6.866 -4.255 -13.103 1.00 0.00 H new ATOM 0 HB3 ALA A 24 5.579 -3.692 -14.195 1.00 0.00 H new ATOM 222 N PHE A 25 3.786 -1.672 -11.265 1.00 0.00 N ATOM 223 CA PHE A 25 2.704 -0.646 -11.320 1.00 0.00 C ATOM 224 C PHE A 25 3.233 0.741 -11.706 1.00 0.00 C ATOM 225 O PHE A 25 4.419 1.016 -11.687 1.00 0.00 O ATOM 226 CB PHE A 25 2.078 -0.510 -9.931 1.00 0.00 C ATOM 227 CG PHE A 25 1.274 -1.728 -9.561 1.00 0.00 C ATOM 228 CD1 PHE A 25 1.872 -2.997 -9.517 1.00 0.00 C ATOM 229 CD2 PHE A 25 -0.080 -1.578 -9.236 1.00 0.00 C ATOM 230 CE1 PHE A 25 1.108 -4.113 -9.153 1.00 0.00 C ATOM 231 CE2 PHE A 25 -0.840 -2.695 -8.872 1.00 0.00 C ATOM 232 CZ PHE A 25 -0.246 -3.962 -8.831 1.00 0.00 C ATOM 0 H PHE A 25 4.300 -1.703 -10.384 1.00 0.00 H new ATOM 0 HA PHE A 25 1.988 -0.977 -12.072 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.863 -0.354 -9.192 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.437 0.371 -9.906 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.917 -3.112 -9.763 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.538 -0.600 -9.266 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.564 -5.091 -9.121 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.885 -2.580 -8.623 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.833 -4.824 -8.551 1.00 0.00 H new ATOM 242 N HIS A 26 2.316 1.622 -12.006 1.00 0.00 N ATOM 243 CA HIS A 26 2.656 3.026 -12.355 1.00 0.00 C ATOM 244 C HIS A 26 1.353 3.843 -12.297 1.00 0.00 C ATOM 245 O HIS A 26 0.289 3.359 -12.640 1.00 0.00 O ATOM 246 CB HIS A 26 3.319 3.083 -13.746 1.00 0.00 C ATOM 247 CG HIS A 26 2.347 3.494 -14.820 1.00 0.00 C ATOM 248 ND1 HIS A 26 1.603 4.630 -14.999 1.00 0.00 N flip ATOM 249 CD2 HIS A 26 2.099 2.704 -15.932 1.00 0.00 C flip ATOM 250 CE1 HIS A 26 0.907 4.556 -16.201 1.00 0.00 C flip ATOM 251 NE2 HIS A 26 1.242 3.375 -16.723 1.00 0.00 N flip ATOM 0 H HIS A 26 1.317 1.417 -12.023 1.00 0.00 H new ATOM 0 HA HIS A 26 3.376 3.446 -11.653 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.151 3.787 -13.722 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.735 2.105 -13.989 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.565 5.414 -14.348 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.517 1.728 -16.128 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.240 5.295 -16.621 1.00 0.00 H new ATOM 259 N ILE A 27 1.416 5.063 -11.830 1.00 0.00 N ATOM 260 CA ILE A 27 0.172 5.886 -11.721 1.00 0.00 C ATOM 261 C ILE A 27 0.186 6.971 -12.800 1.00 0.00 C ATOM 262 O ILE A 27 1.229 7.327 -13.310 1.00 0.00 O ATOM 263 CB ILE A 27 0.084 6.536 -10.332 1.00 0.00 C ATOM 264 CG1 ILE A 27 0.947 5.771 -9.317 1.00 0.00 C ATOM 265 CG2 ILE A 27 -1.365 6.504 -9.853 1.00 0.00 C ATOM 266 CD1 ILE A 27 0.077 4.750 -8.579 1.00 0.00 C ATOM 0 H ILE A 27 2.271 5.525 -11.520 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.696 5.242 -11.861 1.00 0.00 H new ATOM 0 HB ILE A 27 0.444 7.562 -10.408 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.767 5.266 -9.828 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.394 6.466 -8.606 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.433 6.964 -8.867 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.992 7.054 -10.554 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.706 5.470 -9.795 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.687 4.206 -7.858 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.727 5.268 -8.056 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.349 4.049 -9.297 1.00 0.00 H new ATOM 278 N ALA A 28 -0.958 7.487 -13.179 1.00 0.00 N ATOM 279 CA ALA A 28 -0.957 8.530 -14.259 1.00 0.00 C ATOM 280 C ALA A 28 -1.856 9.726 -13.920 1.00 0.00 C ATOM 281 O ALA A 28 -3.049 9.596 -13.766 1.00 0.00 O ATOM 282 CB ALA A 28 -1.470 7.902 -15.549 1.00 0.00 C ATOM 0 H ALA A 28 -1.873 7.241 -12.800 1.00 0.00 H new ATOM 0 HA ALA A 28 0.066 8.892 -14.363 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.474 8.650 -16.341 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.820 7.075 -15.834 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.483 7.531 -15.395 1.00 0.00 H new ATOM 288 N ALA A 29 -1.289 10.904 -13.861 1.00 0.00 N ATOM 289 CA ALA A 29 -2.100 12.132 -13.588 1.00 0.00 C ATOM 290 C ALA A 29 -1.157 13.329 -13.392 1.00 0.00 C ATOM 291 O ALA A 29 -1.066 14.184 -14.254 1.00 0.00 O ATOM 292 CB ALA A 29 -2.981 11.939 -12.352 1.00 0.00 C ATOM 0 H ALA A 29 -0.291 11.070 -13.991 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.755 12.321 -14.439 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.561 12.845 -12.174 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.658 11.101 -12.515 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.352 11.734 -11.485 1.00 0.00 H new ATOM 298 N PRO A 30 -0.461 13.360 -12.279 1.00 0.00 N ATOM 299 CA PRO A 30 0.488 14.444 -11.990 1.00 0.00 C ATOM 300 C PRO A 30 1.761 14.237 -12.807 1.00 0.00 C ATOM 301 O PRO A 30 2.756 13.760 -12.312 1.00 0.00 O ATOM 302 CB PRO A 30 0.759 14.303 -10.492 1.00 0.00 C ATOM 303 CG PRO A 30 0.409 12.844 -10.126 1.00 0.00 C ATOM 304 CD PRO A 30 -0.541 12.333 -11.219 1.00 0.00 C ATOM 0 HA PRO A 30 0.113 15.435 -12.245 1.00 0.00 H new ATOM 0 HB2 PRO A 30 1.802 14.522 -10.263 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.152 15.004 -9.919 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.309 12.230 -10.077 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.065 12.794 -9.146 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -0.233 11.355 -11.588 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.559 12.226 -10.844 1.00 0.00 H new ATOM 312 N LEU A 31 1.713 14.577 -14.067 1.00 0.00 N ATOM 313 CA LEU A 31 2.898 14.399 -14.965 1.00 0.00 C ATOM 314 C LEU A 31 4.222 14.655 -14.221 1.00 0.00 C ATOM 315 O LEU A 31 5.101 13.815 -14.243 1.00 0.00 O ATOM 316 CB LEU A 31 2.782 15.363 -16.147 1.00 0.00 C ATOM 317 CG LEU A 31 2.483 14.570 -17.420 1.00 0.00 C ATOM 318 CD1 LEU A 31 0.976 14.561 -17.678 1.00 0.00 C ATOM 319 CD2 LEU A 31 3.201 15.225 -18.602 1.00 0.00 C ATOM 0 H LEU A 31 0.892 14.977 -14.521 1.00 0.00 H new ATOM 0 HA LEU A 31 2.906 13.367 -15.315 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.990 16.089 -15.963 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.708 15.925 -16.264 1.00 0.00 H new ATOM 0 HG LEU A 31 2.833 13.545 -17.301 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.766 13.995 -18.586 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.465 14.097 -16.834 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.621 15.585 -17.798 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.991 14.663 -19.512 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.849 16.250 -18.719 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.275 15.229 -18.418 1.00 0.00 H new ATOM 331 N PRO A 32 4.339 15.802 -13.596 1.00 0.00 N ATOM 332 CA PRO A 32 5.562 16.174 -12.857 1.00 0.00 C ATOM 333 C PRO A 32 5.626 15.493 -11.475 1.00 0.00 C ATOM 334 O PRO A 32 5.682 16.156 -10.460 1.00 0.00 O ATOM 335 CB PRO A 32 5.435 17.694 -12.709 1.00 0.00 C ATOM 336 CG PRO A 32 3.930 18.026 -12.849 1.00 0.00 C ATOM 337 CD PRO A 32 3.280 16.834 -13.572 1.00 0.00 C ATOM 0 HA PRO A 32 6.471 15.862 -13.372 1.00 0.00 H new ATOM 0 HB2 PRO A 32 5.816 18.023 -11.742 1.00 0.00 H new ATOM 0 HB3 PRO A 32 6.018 18.208 -13.473 1.00 0.00 H new ATOM 0 HG2 PRO A 32 3.475 18.180 -11.871 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.788 18.946 -13.415 1.00 0.00 H new ATOM 0 HD2 PRO A 32 2.394 16.483 -13.043 1.00 0.00 H new ATOM 0 HD3 PRO A 32 2.964 17.104 -14.580 1.00 0.00 H new ATOM 345 N VAL A 33 5.645 14.181 -11.423 1.00 0.00 N ATOM 346 CA VAL A 33 5.731 13.491 -10.095 1.00 0.00 C ATOM 347 C VAL A 33 7.202 13.286 -9.724 1.00 0.00 C ATOM 348 O VAL A 33 8.037 13.043 -10.574 1.00 0.00 O ATOM 349 CB VAL A 33 5.052 12.119 -10.152 1.00 0.00 C ATOM 350 CG1 VAL A 33 5.380 11.345 -8.876 1.00 0.00 C ATOM 351 CG2 VAL A 33 3.542 12.295 -10.245 1.00 0.00 C ATOM 0 H VAL A 33 5.605 13.564 -12.234 1.00 0.00 H new ATOM 0 HA VAL A 33 5.229 14.112 -9.353 1.00 0.00 H new ATOM 0 HB VAL A 33 5.411 11.575 -11.026 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.900 10.367 -8.910 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.459 11.216 -8.796 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.015 11.899 -8.011 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.063 11.317 -10.285 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.184 12.838 -9.370 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.296 12.857 -11.146 1.00 0.00 H new ATOM 361 N THR A 34 7.524 13.371 -8.461 1.00 0.00 N ATOM 362 CA THR A 34 8.940 13.170 -8.034 1.00 0.00 C ATOM 363 C THR A 34 9.042 11.941 -7.131 1.00 0.00 C ATOM 364 O THR A 34 10.037 11.242 -7.122 1.00 0.00 O ATOM 365 CB THR A 34 9.431 14.410 -7.280 1.00 0.00 C ATOM 366 OG1 THR A 34 10.820 14.279 -7.009 1.00 0.00 O ATOM 367 CG2 THR A 34 8.664 14.552 -5.963 1.00 0.00 C ATOM 0 H THR A 34 6.868 13.571 -7.706 1.00 0.00 H new ATOM 0 HA THR A 34 9.561 13.015 -8.916 1.00 0.00 H new ATOM 0 HB THR A 34 9.260 15.296 -7.892 1.00 0.00 H new ATOM 0 HG1 THR A 34 11.136 15.072 -6.528 1.00 0.00 H new ATOM 0 HG21 THR A 34 9.016 15.435 -5.430 1.00 0.00 H new ATOM 0 HG22 THR A 34 7.599 14.655 -6.171 1.00 0.00 H new ATOM 0 HG23 THR A 34 8.830 13.667 -5.348 1.00 0.00 H new ATOM 375 N ALA A 35 8.021 11.670 -6.379 1.00 0.00 N ATOM 376 CA ALA A 35 8.043 10.490 -5.475 1.00 0.00 C ATOM 377 C ALA A 35 6.610 10.072 -5.163 1.00 0.00 C ATOM 378 O ALA A 35 5.745 10.894 -4.931 1.00 0.00 O ATOM 379 CB ALA A 35 8.763 10.854 -4.175 1.00 0.00 C ATOM 0 H ALA A 35 7.162 12.219 -6.349 1.00 0.00 H new ATOM 0 HA ALA A 35 8.569 9.667 -5.960 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.779 9.988 -3.513 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.786 11.158 -4.398 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.239 11.675 -3.686 1.00 0.00 H new ATOM 385 N THR A 36 6.358 8.797 -5.151 1.00 0.00 N ATOM 386 CA THR A 36 4.987 8.307 -4.851 1.00 0.00 C ATOM 387 C THR A 36 5.060 7.340 -3.679 1.00 0.00 C ATOM 388 O THR A 36 6.059 6.685 -3.467 1.00 0.00 O ATOM 389 CB THR A 36 4.420 7.571 -6.064 1.00 0.00 C ATOM 390 OG1 THR A 36 3.273 6.828 -5.670 1.00 0.00 O ATOM 391 CG2 THR A 36 5.476 6.619 -6.618 1.00 0.00 C ATOM 0 H THR A 36 7.046 8.068 -5.337 1.00 0.00 H new ATOM 0 HA THR A 36 4.344 9.153 -4.609 1.00 0.00 H new ATOM 0 HB THR A 36 4.141 8.292 -6.832 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.465 5.869 -5.738 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.073 6.093 -7.484 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.357 7.187 -6.916 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.753 5.896 -5.851 1.00 0.00 H new ATOM 399 N ARG A 37 4.013 7.234 -2.920 1.00 0.00 N ATOM 400 CA ARG A 37 4.036 6.297 -1.773 1.00 0.00 C ATOM 401 C ARG A 37 2.960 5.241 -1.977 1.00 0.00 C ATOM 402 O ARG A 37 1.795 5.475 -1.742 1.00 0.00 O ATOM 403 CB ARG A 37 3.778 7.058 -0.474 1.00 0.00 C ATOM 404 CG ARG A 37 5.100 7.260 0.266 1.00 0.00 C ATOM 405 CD ARG A 37 4.815 7.778 1.675 1.00 0.00 C ATOM 406 NE ARG A 37 5.102 9.237 1.732 1.00 0.00 N ATOM 407 CZ ARG A 37 5.737 9.738 2.754 1.00 0.00 C ATOM 408 NH1 ARG A 37 6.914 9.278 3.081 1.00 0.00 N ATOM 409 NH2 ARG A 37 5.195 10.698 3.452 1.00 0.00 N ATOM 0 H ARG A 37 3.144 7.754 -3.044 1.00 0.00 H new ATOM 0 HA ARG A 37 5.013 5.818 -1.709 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.318 8.022 -0.690 1.00 0.00 H new ATOM 0 HB3 ARG A 37 3.079 6.504 0.152 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.650 6.320 0.316 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.728 7.968 -0.274 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.775 7.590 1.940 1.00 0.00 H new ATOM 0 HD3 ARG A 37 5.430 7.246 2.401 1.00 0.00 H new ATOM 0 HE ARG A 37 4.802 9.846 0.971 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.337 8.526 2.537 1.00 0.00 H new ATOM 0 HH12 ARG A 37 7.411 9.670 3.881 1.00 0.00 H new ATOM 0 HH21 ARG A 37 4.274 11.056 3.198 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.692 11.090 4.252 1.00 0.00 H new ATOM 423 N TRP A 38 3.337 4.075 -2.407 1.00 0.00 N ATOM 424 CA TRP A 38 2.320 3.013 -2.622 1.00 0.00 C ATOM 425 C TRP A 38 2.116 2.247 -1.324 1.00 0.00 C ATOM 426 O TRP A 38 2.748 2.507 -0.316 1.00 0.00 O ATOM 427 CB TRP A 38 2.794 1.996 -3.663 1.00 0.00 C ATOM 428 CG TRP A 38 3.107 2.638 -4.971 1.00 0.00 C ATOM 429 CD1 TRP A 38 4.096 3.533 -5.192 1.00 0.00 C ATOM 430 CD2 TRP A 38 2.464 2.412 -6.255 1.00 0.00 C ATOM 431 NE1 TRP A 38 4.103 3.860 -6.535 1.00 0.00 N ATOM 432 CE2 TRP A 38 3.115 3.200 -7.229 1.00 0.00 C ATOM 433 CE3 TRP A 38 1.389 1.606 -6.664 1.00 0.00 C ATOM 434 CZ2 TRP A 38 2.722 3.186 -8.563 1.00 0.00 C ATOM 435 CZ3 TRP A 38 0.984 1.593 -8.006 1.00 0.00 C ATOM 436 CH2 TRP A 38 1.650 2.380 -8.956 1.00 0.00 C ATOM 0 H TRP A 38 4.299 3.811 -2.618 1.00 0.00 H new ATOM 0 HA TRP A 38 1.404 3.496 -2.961 1.00 0.00 H new ATOM 0 HB2 TRP A 38 3.680 1.482 -3.290 1.00 0.00 H new ATOM 0 HB3 TRP A 38 2.023 1.239 -3.806 1.00 0.00 H new ATOM 0 HD1 TRP A 38 4.768 3.927 -4.444 1.00 0.00 H new ATOM 0 HE1 TRP A 38 4.762 4.512 -6.961 1.00 0.00 H new ATOM 0 HE3 TRP A 38 0.872 0.993 -5.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 3.241 3.793 -9.290 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 0.154 0.973 -8.310 1.00 0.00 H new ATOM 0 HH2 TRP A 38 1.335 2.363 -9.989 1.00 0.00 H new ATOM 447 N ASP A 39 1.258 1.280 -1.365 1.00 0.00 N ATOM 448 CA ASP A 39 1.013 0.436 -0.176 1.00 0.00 C ATOM 449 C ASP A 39 0.641 -0.948 -0.688 1.00 0.00 C ATOM 450 O ASP A 39 -0.461 -1.173 -1.147 1.00 0.00 O ATOM 451 CB ASP A 39 -0.128 1.015 0.661 1.00 0.00 C ATOM 452 CG ASP A 39 0.452 1.837 1.813 1.00 0.00 C ATOM 453 OD1 ASP A 39 0.978 1.237 2.737 1.00 0.00 O ATOM 454 OD2 ASP A 39 0.360 3.051 1.753 1.00 0.00 O ATOM 0 H ASP A 39 0.706 1.034 -2.186 1.00 0.00 H new ATOM 0 HA ASP A 39 1.897 0.393 0.460 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.768 1.641 0.039 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.751 0.211 1.052 1.00 0.00 H new ATOM 459 N PHE A 40 1.559 -1.870 -0.658 1.00 0.00 N ATOM 460 CA PHE A 40 1.243 -3.222 -1.196 1.00 0.00 C ATOM 461 C PHE A 40 0.462 -4.029 -0.162 1.00 0.00 C ATOM 462 O PHE A 40 -0.642 -4.468 -0.409 1.00 0.00 O ATOM 463 CB PHE A 40 2.522 -3.983 -1.553 1.00 0.00 C ATOM 464 CG PHE A 40 3.481 -3.133 -2.357 1.00 0.00 C ATOM 465 CD1 PHE A 40 3.053 -1.960 -2.990 1.00 0.00 C ATOM 466 CD2 PHE A 40 4.814 -3.543 -2.481 1.00 0.00 C ATOM 467 CE1 PHE A 40 3.957 -1.204 -3.743 1.00 0.00 C ATOM 468 CE2 PHE A 40 5.714 -2.788 -3.233 1.00 0.00 C ATOM 469 CZ PHE A 40 5.286 -1.618 -3.863 1.00 0.00 C ATOM 0 H PHE A 40 2.503 -1.751 -0.290 1.00 0.00 H new ATOM 0 HA PHE A 40 0.643 -3.090 -2.097 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.012 -4.317 -0.639 1.00 0.00 H new ATOM 0 HB3 PHE A 40 2.265 -4.877 -2.122 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.026 -1.639 -2.897 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.147 -4.447 -1.993 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.627 -0.299 -4.232 1.00 0.00 H new ATOM 0 HE2 PHE A 40 6.741 -3.108 -3.328 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.983 -1.032 -4.444 1.00 0.00 H new ATOM 479 N GLY A 41 1.035 -4.249 0.987 1.00 0.00 N ATOM 480 CA GLY A 41 0.331 -5.049 2.025 1.00 0.00 C ATOM 481 C GLY A 41 0.670 -6.531 1.834 1.00 0.00 C ATOM 482 O GLY A 41 -0.017 -7.404 2.327 1.00 0.00 O ATOM 0 H GLY A 41 1.960 -3.910 1.252 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.631 -4.720 3.020 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.746 -4.897 1.950 1.00 0.00 H new ATOM 486 N ASP A 42 1.743 -6.818 1.143 1.00 0.00 N ATOM 487 CA ASP A 42 2.157 -8.230 0.940 1.00 0.00 C ATOM 488 C ASP A 42 3.414 -8.446 1.779 1.00 0.00 C ATOM 489 O ASP A 42 3.354 -8.509 2.992 1.00 0.00 O ATOM 490 CB ASP A 42 2.443 -8.488 -0.550 1.00 0.00 C ATOM 491 CG ASP A 42 3.077 -7.248 -1.211 1.00 0.00 C ATOM 492 OD1 ASP A 42 3.857 -6.570 -0.560 1.00 0.00 O ATOM 493 OD2 ASP A 42 2.783 -7.009 -2.368 1.00 0.00 O ATOM 0 H ASP A 42 2.353 -6.125 0.709 1.00 0.00 H new ATOM 0 HA ASP A 42 1.370 -8.921 1.244 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.112 -9.342 -0.653 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.516 -8.745 -1.063 1.00 0.00 H new ATOM 498 N GLY A 43 4.556 -8.501 1.161 1.00 0.00 N ATOM 499 CA GLY A 43 5.806 -8.637 1.939 1.00 0.00 C ATOM 500 C GLY A 43 6.183 -7.249 2.469 1.00 0.00 C ATOM 501 O GLY A 43 6.918 -7.118 3.428 1.00 0.00 O ATOM 0 H GLY A 43 4.675 -8.457 0.149 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.668 -9.336 2.764 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.604 -9.036 1.313 1.00 0.00 H new ATOM 505 N SER A 44 5.673 -6.205 1.849 1.00 0.00 N ATOM 506 CA SER A 44 5.989 -4.823 2.317 1.00 0.00 C ATOM 507 C SER A 44 4.712 -3.972 2.305 1.00 0.00 C ATOM 508 O SER A 44 3.981 -3.933 1.332 1.00 0.00 O ATOM 509 CB SER A 44 7.039 -4.196 1.395 1.00 0.00 C ATOM 510 OG SER A 44 6.391 -3.531 0.318 1.00 0.00 O ATOM 0 H SER A 44 5.053 -6.256 1.041 1.00 0.00 H new ATOM 0 HA SER A 44 6.383 -4.865 3.332 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.654 -3.491 1.954 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.707 -4.967 1.011 1.00 0.00 H new ATOM 0 HG SER A 44 5.464 -3.842 0.252 1.00 0.00 H new ATOM 516 N ALA A 45 4.430 -3.295 3.385 1.00 0.00 N ATOM 517 CA ALA A 45 3.202 -2.453 3.440 1.00 0.00 C ATOM 518 C ALA A 45 3.465 -1.114 2.751 1.00 0.00 C ATOM 519 O ALA A 45 3.171 -0.935 1.582 1.00 0.00 O ATOM 520 CB ALA A 45 2.810 -2.219 4.901 1.00 0.00 C ATOM 0 H ALA A 45 4.998 -3.289 4.232 1.00 0.00 H new ATOM 0 HA ALA A 45 2.387 -2.963 2.926 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.912 -1.603 4.943 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.616 -3.177 5.384 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.623 -1.710 5.419 1.00 0.00 H new ATOM 526 N GLU A 46 4.015 -0.181 3.479 1.00 0.00 N ATOM 527 CA GLU A 46 4.315 1.167 2.911 1.00 0.00 C ATOM 528 C GLU A 46 5.234 1.022 1.700 1.00 0.00 C ATOM 529 O GLU A 46 6.007 0.089 1.606 1.00 0.00 O ATOM 530 CB GLU A 46 5.014 2.017 3.971 1.00 0.00 C ATOM 531 CG GLU A 46 4.032 2.333 5.100 1.00 0.00 C ATOM 532 CD GLU A 46 4.115 3.821 5.447 1.00 0.00 C ATOM 533 OE1 GLU A 46 4.059 4.628 4.533 1.00 0.00 O ATOM 534 OE2 GLU A 46 4.233 4.128 6.623 1.00 0.00 O ATOM 0 H GLU A 46 4.274 -0.297 4.459 1.00 0.00 H new ATOM 0 HA GLU A 46 3.384 1.646 2.606 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.880 1.485 4.366 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.383 2.941 3.526 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.017 2.076 4.796 1.00 0.00 H new ATOM 0 HG3 GLU A 46 4.265 1.730 5.978 1.00 0.00 H new ATOM 541 N VAL A 47 5.142 1.925 0.759 1.00 0.00 N ATOM 542 CA VAL A 47 5.994 1.817 -0.454 1.00 0.00 C ATOM 543 C VAL A 47 6.569 3.176 -0.842 1.00 0.00 C ATOM 544 O VAL A 47 5.859 4.054 -1.281 1.00 0.00 O ATOM 545 CB VAL A 47 5.136 1.313 -1.604 1.00 0.00 C ATOM 546 CG1 VAL A 47 6.016 1.053 -2.818 1.00 0.00 C ATOM 547 CG2 VAL A 47 4.442 0.019 -1.191 1.00 0.00 C ATOM 0 H VAL A 47 4.515 2.729 0.781 1.00 0.00 H new ATOM 0 HA VAL A 47 6.817 1.134 -0.244 1.00 0.00 H new ATOM 0 HB VAL A 47 4.386 2.063 -1.854 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.401 0.692 -3.642 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.511 1.978 -3.113 1.00 0.00 H new ATOM 0 HG13 VAL A 47 6.767 0.303 -2.569 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.827 -0.343 -2.015 1.00 0.00 H new ATOM 0 HG22 VAL A 47 5.191 -0.732 -0.941 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.811 0.206 -0.322 1.00 0.00 H new ATOM 557 N ASP A 48 7.855 3.345 -0.721 1.00 0.00 N ATOM 558 CA ASP A 48 8.477 4.639 -1.118 1.00 0.00 C ATOM 559 C ASP A 48 9.010 4.502 -2.547 1.00 0.00 C ATOM 560 O ASP A 48 10.094 4.000 -2.770 1.00 0.00 O ATOM 561 CB ASP A 48 9.624 4.977 -0.164 1.00 0.00 C ATOM 562 CG ASP A 48 9.164 6.058 0.815 1.00 0.00 C ATOM 563 OD1 ASP A 48 8.113 5.882 1.409 1.00 0.00 O ATOM 564 OD2 ASP A 48 9.870 7.043 0.955 1.00 0.00 O ATOM 0 H ASP A 48 8.503 2.643 -0.364 1.00 0.00 H new ATOM 0 HA ASP A 48 7.738 5.439 -1.071 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.934 4.085 0.380 1.00 0.00 H new ATOM 0 HB3 ASP A 48 10.490 5.325 -0.727 1.00 0.00 H new ATOM 569 N ALA A 49 8.240 4.920 -3.516 1.00 0.00 N ATOM 570 CA ALA A 49 8.683 4.787 -4.936 1.00 0.00 C ATOM 571 C ALA A 49 9.060 6.150 -5.525 1.00 0.00 C ATOM 572 O ALA A 49 8.835 7.186 -4.929 1.00 0.00 O ATOM 573 CB ALA A 49 7.545 4.193 -5.760 1.00 0.00 C ATOM 0 H ALA A 49 7.323 5.348 -3.386 1.00 0.00 H new ATOM 0 HA ALA A 49 9.559 4.139 -4.965 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.861 4.093 -6.798 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.283 3.212 -5.364 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.676 4.849 -5.707 1.00 0.00 H new ATOM 579 N ALA A 50 9.628 6.142 -6.704 1.00 0.00 N ATOM 580 CA ALA A 50 10.028 7.421 -7.356 1.00 0.00 C ATOM 581 C ALA A 50 9.044 7.757 -8.481 1.00 0.00 C ATOM 582 O ALA A 50 8.417 6.875 -9.064 1.00 0.00 O ATOM 583 CB ALA A 50 11.436 7.280 -7.937 1.00 0.00 C ATOM 0 H ALA A 50 9.832 5.301 -7.243 1.00 0.00 H new ATOM 0 HA ALA A 50 10.017 8.221 -6.616 1.00 0.00 H new ATOM 0 HB1 ALA A 50 11.728 8.216 -8.414 1.00 0.00 H new ATOM 0 HB2 ALA A 50 12.138 7.046 -7.137 1.00 0.00 H new ATOM 0 HB3 ALA A 50 11.446 6.478 -8.675 1.00 0.00 H new ATOM 589 N GLY A 51 8.897 9.026 -8.790 1.00 0.00 N ATOM 590 CA GLY A 51 7.953 9.436 -9.867 1.00 0.00 C ATOM 591 C GLY A 51 6.633 8.705 -9.666 1.00 0.00 C ATOM 592 O GLY A 51 6.322 8.282 -8.574 1.00 0.00 O ATOM 0 H GLY A 51 9.394 9.793 -8.338 1.00 0.00 H new ATOM 0 HA2 GLY A 51 7.795 10.514 -9.840 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.371 9.199 -10.846 1.00 0.00 H new ATOM 596 N PRO A 52 5.897 8.569 -10.722 1.00 0.00 N ATOM 597 CA PRO A 52 4.614 7.866 -10.693 1.00 0.00 C ATOM 598 C PRO A 52 4.823 6.364 -10.953 1.00 0.00 C ATOM 599 O PRO A 52 4.071 5.767 -11.694 1.00 0.00 O ATOM 600 CB PRO A 52 3.855 8.493 -11.864 1.00 0.00 C ATOM 601 CG PRO A 52 4.928 9.061 -12.831 1.00 0.00 C ATOM 602 CD PRO A 52 6.248 9.132 -12.038 1.00 0.00 C ATOM 0 HA PRO A 52 4.097 7.952 -9.737 1.00 0.00 H new ATOM 0 HB2 PRO A 52 3.234 7.751 -12.366 1.00 0.00 H new ATOM 0 HB3 PRO A 52 3.189 9.283 -11.516 1.00 0.00 H new ATOM 0 HG2 PRO A 52 5.037 8.421 -13.707 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.640 10.048 -13.192 1.00 0.00 H new ATOM 0 HD2 PRO A 52 7.037 8.556 -12.522 1.00 0.00 H new ATOM 0 HD3 PRO A 52 6.608 10.157 -11.952 1.00 0.00 H new ATOM 610 N ALA A 53 5.834 5.729 -10.389 1.00 0.00 N ATOM 611 CA ALA A 53 6.003 4.273 -10.701 1.00 0.00 C ATOM 612 C ALA A 53 6.480 3.464 -9.488 1.00 0.00 C ATOM 613 O ALA A 53 7.144 3.966 -8.607 1.00 0.00 O ATOM 614 CB ALA A 53 7.014 4.116 -11.835 1.00 0.00 C ATOM 0 H ALA A 53 6.520 6.138 -9.754 1.00 0.00 H new ATOM 0 HA ALA A 53 5.027 3.885 -10.992 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.141 3.058 -12.066 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.652 4.640 -12.720 1.00 0.00 H new ATOM 0 HB3 ALA A 53 7.972 4.538 -11.530 1.00 0.00 H new ATOM 620 N ALA A 54 6.141 2.196 -9.472 1.00 0.00 N ATOM 621 CA ALA A 54 6.556 1.285 -8.358 1.00 0.00 C ATOM 622 C ALA A 54 6.090 -0.128 -8.706 1.00 0.00 C ATOM 623 O ALA A 54 5.146 -0.300 -9.441 1.00 0.00 O ATOM 624 CB ALA A 54 5.898 1.715 -7.048 1.00 0.00 C ATOM 0 H ALA A 54 5.584 1.746 -10.198 1.00 0.00 H new ATOM 0 HA ALA A 54 7.639 1.322 -8.236 1.00 0.00 H new ATOM 0 HB1 ALA A 54 6.209 1.044 -6.247 1.00 0.00 H new ATOM 0 HB2 ALA A 54 6.201 2.734 -6.806 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.814 1.675 -7.155 1.00 0.00 H new ATOM 630 N SER A 55 6.731 -1.143 -8.195 1.00 0.00 N ATOM 631 CA SER A 55 6.294 -2.532 -8.528 1.00 0.00 C ATOM 632 C SER A 55 5.741 -3.226 -7.286 1.00 0.00 C ATOM 633 O SER A 55 5.975 -2.809 -6.177 1.00 0.00 O ATOM 634 CB SER A 55 7.467 -3.329 -9.076 1.00 0.00 C ATOM 635 OG SER A 55 8.568 -2.459 -9.297 1.00 0.00 O ATOM 0 H SER A 55 7.532 -1.074 -7.567 1.00 0.00 H new ATOM 0 HA SER A 55 5.510 -2.477 -9.283 1.00 0.00 H new ATOM 0 HB2 SER A 55 7.746 -4.115 -8.374 1.00 0.00 H new ATOM 0 HB3 SER A 55 7.184 -3.819 -10.008 1.00 0.00 H new ATOM 0 HG SER A 55 9.325 -2.972 -9.649 1.00 0.00 H new ATOM 641 N HIS A 56 4.997 -4.283 -7.475 1.00 0.00 N ATOM 642 CA HIS A 56 4.404 -5.009 -6.318 1.00 0.00 C ATOM 643 C HIS A 56 5.019 -6.400 -6.185 1.00 0.00 C ATOM 644 O HIS A 56 5.255 -7.084 -7.158 1.00 0.00 O ATOM 645 CB HIS A 56 2.907 -5.163 -6.549 1.00 0.00 C ATOM 646 CG HIS A 56 2.175 -4.088 -5.807 1.00 0.00 C ATOM 647 ND1 HIS A 56 1.429 -4.120 -4.664 1.00 0.00 N flip ATOM 648 CD2 HIS A 56 2.150 -2.773 -6.240 1.00 0.00 C flip ATOM 649 CE1 HIS A 56 0.937 -2.854 -4.388 1.00 0.00 C flip ATOM 650 NE2 HIS A 56 1.404 -2.077 -5.364 1.00 0.00 N flip ATOM 0 H HIS A 56 4.774 -4.676 -8.389 1.00 0.00 H new ATOM 0 HA HIS A 56 4.601 -4.442 -5.408 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.684 -5.101 -7.614 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.575 -6.144 -6.210 1.00 0.00 H new ATOM 0 HD1 HIS A 56 1.259 -4.951 -4.098 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.639 -2.379 -7.119 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.310 -2.560 -3.559 1.00 0.00 H new ATOM 658 N ARG A 57 5.252 -6.829 -4.976 1.00 0.00 N ATOM 659 CA ARG A 57 5.829 -8.184 -4.759 1.00 0.00 C ATOM 660 C ARG A 57 4.805 -9.032 -4.007 1.00 0.00 C ATOM 661 O ARG A 57 4.734 -9.015 -2.798 1.00 0.00 O ATOM 662 CB ARG A 57 7.125 -8.077 -3.943 1.00 0.00 C ATOM 663 CG ARG A 57 6.911 -7.173 -2.723 1.00 0.00 C ATOM 664 CD ARG A 57 7.815 -5.938 -2.821 1.00 0.00 C ATOM 665 NE ARG A 57 7.627 -5.276 -4.144 1.00 0.00 N ATOM 666 CZ ARG A 57 8.660 -4.978 -4.887 1.00 0.00 C ATOM 667 NH1 ARG A 57 9.673 -5.798 -4.965 1.00 0.00 N ATOM 668 NH2 ARG A 57 8.675 -3.858 -5.560 1.00 0.00 N ATOM 0 H ARG A 57 5.067 -6.297 -4.126 1.00 0.00 H new ATOM 0 HA ARG A 57 6.062 -8.648 -5.717 1.00 0.00 H new ATOM 0 HB2 ARG A 57 7.442 -9.068 -3.619 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.924 -7.675 -4.567 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.867 -6.866 -2.666 1.00 0.00 H new ATOM 0 HG3 ARG A 57 7.132 -7.724 -1.809 1.00 0.00 H new ATOM 0 HD2 ARG A 57 7.580 -5.239 -2.018 1.00 0.00 H new ATOM 0 HD3 ARG A 57 8.858 -6.229 -2.695 1.00 0.00 H new ATOM 0 HE ARG A 57 6.687 -5.054 -4.471 1.00 0.00 H new ATOM 0 HH11 ARG A 57 9.660 -6.675 -4.445 1.00 0.00 H new ATOM 0 HH12 ARG A 57 10.477 -5.561 -5.546 1.00 0.00 H new ATOM 0 HH21 ARG A 57 7.882 -3.219 -5.505 1.00 0.00 H new ATOM 0 HH22 ARG A 57 9.480 -3.623 -6.141 1.00 0.00 H new ATOM 682 N TYR A 58 3.996 -9.769 -4.718 1.00 0.00 N ATOM 683 CA TYR A 58 2.963 -10.603 -4.040 1.00 0.00 C ATOM 684 C TYR A 58 3.488 -12.024 -3.866 1.00 0.00 C ATOM 685 O TYR A 58 4.054 -12.597 -4.770 1.00 0.00 O ATOM 686 CB TYR A 58 1.689 -10.590 -4.887 1.00 0.00 C ATOM 687 CG TYR A 58 1.039 -9.253 -4.718 1.00 0.00 C ATOM 688 CD1 TYR A 58 0.636 -8.854 -3.446 1.00 0.00 C ATOM 689 CD2 TYR A 58 0.846 -8.413 -5.816 1.00 0.00 C ATOM 690 CE1 TYR A 58 0.032 -7.614 -3.264 1.00 0.00 C ATOM 691 CE2 TYR A 58 0.241 -7.167 -5.634 1.00 0.00 C ATOM 692 CZ TYR A 58 -0.166 -6.771 -4.353 1.00 0.00 C ATOM 693 OH TYR A 58 -0.776 -5.554 -4.160 1.00 0.00 O ATOM 0 H TYR A 58 4.005 -9.830 -5.736 1.00 0.00 H new ATOM 0 HA TYR A 58 2.737 -10.201 -3.052 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.926 -10.769 -5.936 1.00 0.00 H new ATOM 0 HB3 TYR A 58 1.013 -11.385 -4.572 1.00 0.00 H new ATOM 0 HD1 TYR A 58 0.792 -9.507 -2.600 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.163 -8.725 -6.800 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -0.283 -7.306 -2.278 1.00 0.00 H new ATOM 0 HE2 TYR A 58 0.087 -6.511 -6.478 1.00 0.00 H new ATOM 0 HH TYR A 58 -0.353 -4.881 -4.733 1.00 0.00 H new ATOM 703 N VAL A 59 3.332 -12.587 -2.697 1.00 0.00 N ATOM 704 CA VAL A 59 3.855 -13.962 -2.466 1.00 0.00 C ATOM 705 C VAL A 59 2.714 -14.942 -2.170 1.00 0.00 C ATOM 706 O VAL A 59 2.718 -16.058 -2.644 1.00 0.00 O ATOM 707 CB VAL A 59 4.822 -13.938 -1.281 1.00 0.00 C ATOM 708 CG1 VAL A 59 5.379 -15.345 -1.049 1.00 0.00 C ATOM 709 CG2 VAL A 59 5.976 -12.977 -1.584 1.00 0.00 C ATOM 0 H VAL A 59 2.868 -12.156 -1.898 1.00 0.00 H new ATOM 0 HA VAL A 59 4.369 -14.295 -3.368 1.00 0.00 H new ATOM 0 HB VAL A 59 4.294 -13.603 -0.388 1.00 0.00 H new ATOM 0 HG11 VAL A 59 6.068 -15.329 -0.205 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.559 -16.030 -0.835 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.907 -15.679 -1.942 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.666 -12.959 -0.740 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.504 -13.312 -2.477 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.581 -11.975 -1.751 1.00 0.00 H new ATOM 719 N LEU A 60 1.745 -14.557 -1.384 1.00 0.00 N ATOM 720 CA LEU A 60 0.636 -15.505 -1.069 1.00 0.00 C ATOM 721 C LEU A 60 -0.457 -15.395 -2.134 1.00 0.00 C ATOM 722 O LEU A 60 -0.711 -14.329 -2.649 1.00 0.00 O ATOM 723 CB LEU A 60 0.051 -15.161 0.303 1.00 0.00 C ATOM 724 CG LEU A 60 -0.101 -16.434 1.138 1.00 0.00 C ATOM 725 CD1 LEU A 60 0.639 -16.264 2.465 1.00 0.00 C ATOM 726 CD2 LEU A 60 -1.585 -16.686 1.411 1.00 0.00 C ATOM 0 H LEU A 60 1.672 -13.637 -0.950 1.00 0.00 H new ATOM 0 HA LEU A 60 1.023 -16.524 -1.057 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.701 -14.453 0.818 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -0.918 -14.676 0.184 1.00 0.00 H new ATOM 0 HG LEU A 60 0.319 -17.280 0.594 1.00 0.00 H new ATOM 0 HD11 LEU A 60 0.531 -17.171 3.060 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.696 -16.081 2.271 1.00 0.00 H new ATOM 0 HD13 LEU A 60 0.218 -15.419 3.011 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.697 -17.593 2.006 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -2.003 -15.840 1.957 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.114 -16.805 0.465 1.00 0.00 H new ATOM 738 N PRO A 61 -1.075 -16.507 -2.426 1.00 0.00 N ATOM 739 CA PRO A 61 -2.161 -16.573 -3.419 1.00 0.00 C ATOM 740 C PRO A 61 -3.468 -16.055 -2.810 1.00 0.00 C ATOM 741 O PRO A 61 -3.870 -16.467 -1.741 1.00 0.00 O ATOM 742 CB PRO A 61 -2.259 -18.065 -3.743 1.00 0.00 C ATOM 743 CG PRO A 61 -1.639 -18.815 -2.538 1.00 0.00 C ATOM 744 CD PRO A 61 -0.749 -17.801 -1.797 1.00 0.00 C ATOM 0 HA PRO A 61 -1.976 -15.964 -4.304 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -3.297 -18.363 -3.894 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -1.724 -18.299 -4.663 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -2.418 -19.200 -1.880 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -1.054 -19.671 -2.874 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.963 -17.790 -0.728 1.00 0.00 H new ATOM 0 HD3 PRO A 61 0.308 -18.043 -1.908 1.00 0.00 H new ATOM 752 N GLY A 62 -4.132 -15.155 -3.480 1.00 0.00 N ATOM 753 CA GLY A 62 -5.409 -14.613 -2.936 1.00 0.00 C ATOM 754 C GLY A 62 -5.670 -13.230 -3.531 1.00 0.00 C ATOM 755 O GLY A 62 -5.493 -13.010 -4.711 1.00 0.00 O ATOM 0 H GLY A 62 -3.846 -14.771 -4.381 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -6.233 -15.285 -3.176 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -5.356 -14.549 -1.849 1.00 0.00 H new ATOM 759 N ARG A 63 -6.095 -12.294 -2.724 1.00 0.00 N ATOM 760 CA ARG A 63 -6.369 -10.926 -3.248 1.00 0.00 C ATOM 761 C ARG A 63 -5.702 -9.885 -2.348 1.00 0.00 C ATOM 762 O ARG A 63 -5.908 -9.861 -1.150 1.00 0.00 O ATOM 763 CB ARG A 63 -7.878 -10.681 -3.271 1.00 0.00 C ATOM 764 CG ARG A 63 -8.568 -11.825 -4.010 1.00 0.00 C ATOM 765 CD ARG A 63 -10.073 -11.754 -3.757 1.00 0.00 C ATOM 766 NE ARG A 63 -10.765 -11.357 -5.013 1.00 0.00 N ATOM 767 CZ ARG A 63 -11.542 -10.312 -5.028 1.00 0.00 C ATOM 768 NH1 ARG A 63 -11.051 -9.134 -5.305 1.00 0.00 N ATOM 769 NH2 ARG A 63 -12.813 -10.442 -4.763 1.00 0.00 N ATOM 0 H ARG A 63 -6.264 -12.418 -1.726 1.00 0.00 H new ATOM 0 HA ARG A 63 -5.968 -10.842 -4.258 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -8.261 -10.608 -2.253 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -8.096 -9.733 -3.762 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.364 -11.759 -5.079 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -8.175 -12.783 -3.669 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -10.442 -12.721 -3.415 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -10.287 -11.034 -2.967 1.00 0.00 H new ATOM 0 HE ARG A 63 -10.631 -11.904 -5.863 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -10.057 -9.031 -5.510 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -11.661 -8.317 -5.316 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -13.197 -11.361 -4.544 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -13.423 -9.624 -4.774 1.00 0.00 H new ATOM 783 N TYR A 64 -4.908 -9.019 -2.915 1.00 0.00 N ATOM 784 CA TYR A 64 -4.234 -7.976 -2.096 1.00 0.00 C ATOM 785 C TYR A 64 -4.825 -6.609 -2.430 1.00 0.00 C ATOM 786 O TYR A 64 -5.391 -6.409 -3.487 1.00 0.00 O ATOM 787 CB TYR A 64 -2.747 -7.938 -2.425 1.00 0.00 C ATOM 788 CG TYR A 64 -2.047 -9.174 -1.908 1.00 0.00 C ATOM 789 CD1 TYR A 64 -2.211 -10.398 -2.564 1.00 0.00 C ATOM 790 CD2 TYR A 64 -1.197 -9.084 -0.794 1.00 0.00 C ATOM 791 CE1 TYR A 64 -1.526 -11.531 -2.113 1.00 0.00 C ATOM 792 CE2 TYR A 64 -0.519 -10.220 -0.340 1.00 0.00 C ATOM 793 CZ TYR A 64 -0.680 -11.442 -0.998 1.00 0.00 C ATOM 794 OH TYR A 64 0.006 -12.555 -0.556 1.00 0.00 O ATOM 0 H TYR A 64 -4.697 -8.990 -3.913 1.00 0.00 H new ATOM 0 HA TYR A 64 -4.379 -8.211 -1.042 1.00 0.00 H new ATOM 0 HB2 TYR A 64 -2.611 -7.863 -3.504 1.00 0.00 H new ATOM 0 HB3 TYR A 64 -2.296 -7.049 -1.984 1.00 0.00 H new ATOM 0 HD1 TYR A 64 -2.867 -10.469 -3.419 1.00 0.00 H new ATOM 0 HD2 TYR A 64 -1.067 -8.139 -0.288 1.00 0.00 H new ATOM 0 HE1 TYR A 64 -1.649 -12.475 -2.624 1.00 0.00 H new ATOM 0 HE2 TYR A 64 0.130 -10.152 0.521 1.00 0.00 H new ATOM 0 HH TYR A 64 0.547 -12.317 0.226 1.00 0.00 H new ATOM 804 N HIS A 65 -4.674 -5.664 -1.541 1.00 0.00 N ATOM 805 CA HIS A 65 -5.201 -4.296 -1.801 1.00 0.00 C ATOM 806 C HIS A 65 -4.022 -3.340 -1.992 1.00 0.00 C ATOM 807 O HIS A 65 -3.081 -3.340 -1.228 1.00 0.00 O ATOM 808 CB HIS A 65 -6.053 -3.838 -0.616 1.00 0.00 C ATOM 809 CG HIS A 65 -6.458 -2.405 -0.816 1.00 0.00 C ATOM 810 ND1 HIS A 65 -7.588 -2.050 -1.534 1.00 0.00 N ATOM 811 CD2 HIS A 65 -5.892 -1.227 -0.400 1.00 0.00 C ATOM 812 CE1 HIS A 65 -7.668 -0.708 -1.529 1.00 0.00 C ATOM 813 NE2 HIS A 65 -6.658 -0.156 -0.851 1.00 0.00 N ATOM 0 H HIS A 65 -4.206 -5.783 -0.642 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.819 -4.302 -2.699 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -6.938 -4.468 -0.525 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -5.491 -3.942 0.312 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -4.990 -1.143 0.188 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -8.452 -0.145 -2.014 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.485 0.837 -0.697 1.00 0.00 H new ATOM 821 N VAL A 66 -4.059 -2.540 -3.019 1.00 0.00 N ATOM 822 CA VAL A 66 -2.935 -1.598 -3.276 1.00 0.00 C ATOM 823 C VAL A 66 -3.405 -0.155 -3.117 1.00 0.00 C ATOM 824 O VAL A 66 -4.553 0.160 -3.337 1.00 0.00 O ATOM 825 CB VAL A 66 -2.439 -1.789 -4.708 1.00 0.00 C ATOM 826 CG1 VAL A 66 -1.291 -0.819 -4.989 1.00 0.00 C ATOM 827 CG2 VAL A 66 -1.946 -3.217 -4.893 1.00 0.00 C ATOM 0 H VAL A 66 -4.822 -2.497 -3.694 1.00 0.00 H new ATOM 0 HA VAL A 66 -2.137 -1.801 -2.562 1.00 0.00 H new ATOM 0 HB VAL A 66 -3.259 -1.594 -5.399 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -0.939 -0.958 -6.011 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -1.641 0.205 -4.861 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -0.473 -1.012 -4.295 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -1.593 -3.350 -5.916 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -1.129 -3.413 -4.198 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -2.763 -3.912 -4.698 1.00 0.00 H new ATOM 837 N THR A 67 -2.510 0.726 -2.757 1.00 0.00 N ATOM 838 CA THR A 67 -2.875 2.162 -2.606 1.00 0.00 C ATOM 839 C THR A 67 -1.653 3.005 -2.980 1.00 0.00 C ATOM 840 O THR A 67 -0.542 2.516 -2.960 1.00 0.00 O ATOM 841 CB THR A 67 -3.273 2.451 -1.157 1.00 0.00 C ATOM 842 OG1 THR A 67 -2.230 3.171 -0.517 1.00 0.00 O ATOM 843 CG2 THR A 67 -3.520 1.137 -0.415 1.00 0.00 C ATOM 0 H THR A 67 -1.533 0.509 -2.560 1.00 0.00 H new ATOM 0 HA THR A 67 -3.718 2.404 -3.253 1.00 0.00 H new ATOM 0 HB THR A 67 -4.187 3.045 -1.145 1.00 0.00 H new ATOM 0 HG1 THR A 67 -2.484 3.359 0.411 1.00 0.00 H new ATOM 0 HG21 THR A 67 -3.803 1.349 0.616 1.00 0.00 H new ATOM 0 HG22 THR A 67 -4.323 0.587 -0.906 1.00 0.00 H new ATOM 0 HG23 THR A 67 -2.610 0.537 -0.425 1.00 0.00 H new ATOM 851 N ALA A 68 -1.831 4.255 -3.329 1.00 0.00 N ATOM 852 CA ALA A 68 -0.637 5.081 -3.703 1.00 0.00 C ATOM 853 C ALA A 68 -0.889 6.571 -3.479 1.00 0.00 C ATOM 854 O ALA A 68 -1.750 7.168 -4.081 1.00 0.00 O ATOM 855 CB ALA A 68 -0.297 4.874 -5.176 1.00 0.00 C ATOM 0 H ALA A 68 -2.731 4.733 -3.372 1.00 0.00 H new ATOM 0 HA ALA A 68 0.188 4.759 -3.067 1.00 0.00 H new ATOM 0 HB1 ALA A 68 0.572 5.478 -5.437 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -0.074 3.822 -5.354 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.146 5.174 -5.791 1.00 0.00 H new ATOM 861 N VAL A 69 -0.099 7.185 -2.654 1.00 0.00 N ATOM 862 CA VAL A 69 -0.248 8.646 -2.425 1.00 0.00 C ATOM 863 C VAL A 69 0.992 9.333 -2.995 1.00 0.00 C ATOM 864 O VAL A 69 2.082 9.182 -2.487 1.00 0.00 O ATOM 865 CB VAL A 69 -0.382 8.941 -0.923 1.00 0.00 C ATOM 866 CG1 VAL A 69 0.826 8.396 -0.154 1.00 0.00 C ATOM 867 CG2 VAL A 69 -0.474 10.454 -0.711 1.00 0.00 C ATOM 0 H VAL A 69 0.649 6.738 -2.124 1.00 0.00 H new ATOM 0 HA VAL A 69 -1.147 9.018 -2.916 1.00 0.00 H new ATOM 0 HB VAL A 69 -1.283 8.454 -0.550 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.711 8.616 0.907 1.00 0.00 H new ATOM 0 HG12 VAL A 69 0.891 7.317 -0.296 1.00 0.00 H new ATOM 0 HG13 VAL A 69 1.736 8.867 -0.525 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -0.569 10.667 0.354 1.00 0.00 H new ATOM 0 HG22 VAL A 69 0.427 10.931 -1.097 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -1.345 10.843 -1.238 1.00 0.00 H new ATOM 877 N LEU A 70 0.849 10.073 -4.060 1.00 0.00 N ATOM 878 CA LEU A 70 2.051 10.733 -4.646 1.00 0.00 C ATOM 879 C LEU A 70 2.248 12.094 -3.997 1.00 0.00 C ATOM 880 O LEU A 70 1.303 12.770 -3.658 1.00 0.00 O ATOM 881 CB LEU A 70 1.901 10.958 -6.158 1.00 0.00 C ATOM 882 CG LEU A 70 0.763 10.143 -6.766 1.00 0.00 C ATOM 883 CD1 LEU A 70 0.724 10.451 -8.259 1.00 0.00 C ATOM 884 CD2 LEU A 70 1.000 8.645 -6.576 1.00 0.00 C ATOM 0 H LEU A 70 -0.032 10.248 -4.544 1.00 0.00 H new ATOM 0 HA LEU A 70 2.901 10.075 -4.465 1.00 0.00 H new ATOM 0 HB2 LEU A 70 1.725 12.017 -6.348 1.00 0.00 H new ATOM 0 HB3 LEU A 70 2.835 10.696 -6.654 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.175 10.405 -6.277 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -0.081 9.883 -8.727 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.549 11.517 -8.406 1.00 0.00 H new ATOM 0 HD13 LEU A 70 1.675 10.173 -8.713 1.00 0.00 H new ATOM 0 HD21 LEU A 70 0.175 8.087 -7.018 1.00 0.00 H new ATOM 0 HD22 LEU A 70 1.933 8.360 -7.062 1.00 0.00 H new ATOM 0 HD23 LEU A 70 1.062 8.419 -5.512 1.00 0.00 H new ATOM 896 N ALA A 71 3.471 12.516 -3.842 1.00 0.00 N ATOM 897 CA ALA A 71 3.713 13.852 -3.241 1.00 0.00 C ATOM 898 C ALA A 71 4.585 14.672 -4.179 1.00 0.00 C ATOM 899 O ALA A 71 5.724 14.347 -4.445 1.00 0.00 O ATOM 900 CB ALA A 71 4.411 13.722 -1.897 1.00 0.00 C ATOM 0 H ALA A 71 4.308 11.996 -4.104 1.00 0.00 H new ATOM 0 HA ALA A 71 2.753 14.345 -3.089 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.578 14.714 -1.476 1.00 0.00 H new ATOM 0 HB2 ALA A 71 3.788 13.140 -1.218 1.00 0.00 H new ATOM 0 HB3 ALA A 71 5.369 13.219 -2.032 1.00 0.00 H new ATOM 906 N LEU A 72 4.045 15.736 -4.675 1.00 0.00 N ATOM 907 CA LEU A 72 4.809 16.610 -5.600 1.00 0.00 C ATOM 908 C LEU A 72 5.273 17.859 -4.849 1.00 0.00 C ATOM 909 O LEU A 72 6.102 18.611 -5.319 1.00 0.00 O ATOM 910 CB LEU A 72 3.892 17.027 -6.747 1.00 0.00 C ATOM 911 CG LEU A 72 3.536 15.805 -7.601 1.00 0.00 C ATOM 912 CD1 LEU A 72 2.303 15.106 -7.021 1.00 0.00 C ATOM 913 CD2 LEU A 72 3.228 16.260 -9.028 1.00 0.00 C ATOM 0 H LEU A 72 3.093 16.046 -4.479 1.00 0.00 H new ATOM 0 HA LEU A 72 5.676 16.075 -5.987 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.984 17.482 -6.351 1.00 0.00 H new ATOM 0 HB3 LEU A 72 4.384 17.780 -7.362 1.00 0.00 H new ATOM 0 HG LEU A 72 4.377 15.112 -7.604 1.00 0.00 H new ATOM 0 HD11 LEU A 72 2.055 14.238 -7.633 1.00 0.00 H new ATOM 0 HD12 LEU A 72 2.514 14.783 -6.001 1.00 0.00 H new ATOM 0 HD13 LEU A 72 1.461 15.798 -7.016 1.00 0.00 H new ATOM 0 HD21 LEU A 72 2.974 15.394 -9.639 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.388 16.954 -9.015 1.00 0.00 H new ATOM 0 HD23 LEU A 72 4.102 16.757 -9.448 1.00 0.00 H new ATOM 925 N GLY A 73 4.723 18.087 -3.693 1.00 0.00 N ATOM 926 CA GLY A 73 5.097 19.291 -2.898 1.00 0.00 C ATOM 927 C GLY A 73 3.864 20.183 -2.784 1.00 0.00 C ATOM 928 O GLY A 73 3.486 20.610 -1.712 1.00 0.00 O ATOM 0 H GLY A 73 4.023 17.486 -3.258 1.00 0.00 H new ATOM 0 HA2 GLY A 73 5.449 19.000 -1.908 1.00 0.00 H new ATOM 0 HA3 GLY A 73 5.913 19.829 -3.381 1.00 0.00 H new ATOM 932 N ALA A 74 3.227 20.450 -3.891 1.00 0.00 N ATOM 933 CA ALA A 74 2.002 21.298 -3.871 1.00 0.00 C ATOM 934 C ALA A 74 0.799 20.489 -4.379 1.00 0.00 C ATOM 935 O ALA A 74 -0.323 20.954 -4.352 1.00 0.00 O ATOM 936 CB ALA A 74 2.208 22.508 -4.777 1.00 0.00 C ATOM 0 H ALA A 74 3.504 20.115 -4.814 1.00 0.00 H new ATOM 0 HA ALA A 74 1.812 21.628 -2.849 1.00 0.00 H new ATOM 0 HB1 ALA A 74 1.313 23.129 -4.763 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.058 23.089 -4.420 1.00 0.00 H new ATOM 0 HB3 ALA A 74 2.400 22.171 -5.796 1.00 0.00 H new ATOM 942 N GLY A 75 1.022 19.288 -4.843 1.00 0.00 N ATOM 943 CA GLY A 75 -0.110 18.461 -5.352 1.00 0.00 C ATOM 944 C GLY A 75 0.121 16.995 -4.976 1.00 0.00 C ATOM 945 O GLY A 75 1.221 16.592 -4.657 1.00 0.00 O ATOM 0 H GLY A 75 1.939 18.844 -4.891 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -1.051 18.813 -4.928 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -0.190 18.562 -6.434 1.00 0.00 H new ATOM 949 N SER A 76 -0.911 16.197 -5.005 1.00 0.00 N ATOM 950 CA SER A 76 -0.755 14.758 -4.645 1.00 0.00 C ATOM 951 C SER A 76 -1.803 13.932 -5.392 1.00 0.00 C ATOM 952 O SER A 76 -2.726 14.462 -5.976 1.00 0.00 O ATOM 953 CB SER A 76 -0.959 14.597 -3.139 1.00 0.00 C ATOM 954 OG SER A 76 -2.333 14.345 -2.873 1.00 0.00 O ATOM 0 H SER A 76 -1.857 16.479 -5.263 1.00 0.00 H new ATOM 0 HA SER A 76 0.242 14.413 -4.921 1.00 0.00 H new ATOM 0 HB2 SER A 76 -0.348 13.776 -2.764 1.00 0.00 H new ATOM 0 HB3 SER A 76 -0.636 15.499 -2.619 1.00 0.00 H new ATOM 0 HG SER A 76 -2.465 14.240 -1.908 1.00 0.00 H new ATOM 960 N ALA A 77 -1.674 12.635 -5.372 1.00 0.00 N ATOM 961 CA ALA A 77 -2.667 11.778 -6.073 1.00 0.00 C ATOM 962 C ALA A 77 -2.947 10.538 -5.221 1.00 0.00 C ATOM 963 O ALA A 77 -2.042 9.938 -4.677 1.00 0.00 O ATOM 964 CB ALA A 77 -2.102 11.356 -7.427 1.00 0.00 C ATOM 0 H ALA A 77 -0.923 12.132 -4.900 1.00 0.00 H new ATOM 0 HA ALA A 77 -3.594 12.331 -6.226 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -2.827 10.728 -7.944 1.00 0.00 H new ATOM 0 HB2 ALA A 77 -1.896 12.242 -8.028 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -1.178 10.797 -7.278 1.00 0.00 H new ATOM 970 N LEU A 78 -4.190 10.158 -5.088 1.00 0.00 N ATOM 971 CA LEU A 78 -4.518 8.965 -4.252 1.00 0.00 C ATOM 972 C LEU A 78 -4.787 7.750 -5.144 1.00 0.00 C ATOM 973 O LEU A 78 -5.497 7.831 -6.125 1.00 0.00 O ATOM 974 CB LEU A 78 -5.757 9.269 -3.407 1.00 0.00 C ATOM 975 CG LEU A 78 -5.549 10.580 -2.646 1.00 0.00 C ATOM 976 CD1 LEU A 78 -6.905 11.140 -2.220 1.00 0.00 C ATOM 977 CD2 LEU A 78 -4.696 10.314 -1.405 1.00 0.00 C ATOM 0 H LEU A 78 -4.990 10.620 -5.520 1.00 0.00 H new ATOM 0 HA LEU A 78 -3.673 8.740 -3.601 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -6.637 9.343 -4.046 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -5.940 8.455 -2.706 1.00 0.00 H new ATOM 0 HG LEU A 78 -5.044 11.300 -3.289 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -6.759 12.074 -1.678 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -7.516 11.325 -3.103 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -7.409 10.421 -1.575 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -4.546 11.246 -0.860 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -5.204 9.595 -0.762 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -3.730 9.911 -1.707 1.00 0.00 H new ATOM 989 N LEU A 79 -4.207 6.627 -4.809 1.00 0.00 N ATOM 990 CA LEU A 79 -4.402 5.402 -5.628 1.00 0.00 C ATOM 991 C LEU A 79 -4.983 4.287 -4.766 1.00 0.00 C ATOM 992 O LEU A 79 -4.823 4.271 -3.561 1.00 0.00 O ATOM 993 CB LEU A 79 -3.040 4.951 -6.153 1.00 0.00 C ATOM 994 CG LEU A 79 -2.989 4.962 -7.681 1.00 0.00 C ATOM 995 CD1 LEU A 79 -2.695 3.551 -8.190 1.00 0.00 C ATOM 996 CD2 LEU A 79 -4.311 5.449 -8.265 1.00 0.00 C ATOM 0 H LEU A 79 -3.602 6.509 -3.996 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.084 5.617 -6.450 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -2.263 5.606 -5.759 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -2.825 3.946 -5.789 1.00 0.00 H new ATOM 0 HG LEU A 79 -2.199 5.644 -7.997 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -2.658 3.557 -9.279 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -1.736 3.215 -7.797 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -3.481 2.873 -7.857 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -4.250 5.448 -9.353 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.116 4.787 -7.946 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -4.513 6.461 -7.914 1.00 0.00 H new ATOM 1008 N GLY A 80 -5.644 3.349 -5.393 1.00 0.00 N ATOM 1009 CA GLY A 80 -6.243 2.210 -4.646 1.00 0.00 C ATOM 1010 C GLY A 80 -6.541 1.064 -5.623 1.00 0.00 C ATOM 1011 O GLY A 80 -7.621 0.979 -6.172 1.00 0.00 O ATOM 0 H GLY A 80 -5.794 3.326 -6.402 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -5.560 1.871 -3.867 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -7.160 2.528 -4.149 1.00 0.00 H new ATOM 1015 N THR A 81 -5.598 0.184 -5.852 1.00 0.00 N ATOM 1016 CA THR A 81 -5.847 -0.944 -6.808 1.00 0.00 C ATOM 1017 C THR A 81 -6.046 -2.257 -6.041 1.00 0.00 C ATOM 1018 O THR A 81 -6.073 -2.284 -4.829 1.00 0.00 O ATOM 1019 CB THR A 81 -4.654 -1.101 -7.766 1.00 0.00 C ATOM 1020 OG1 THR A 81 -3.871 -2.216 -7.365 1.00 0.00 O ATOM 1021 CG2 THR A 81 -3.783 0.155 -7.749 1.00 0.00 C ATOM 0 H THR A 81 -4.673 0.195 -5.423 1.00 0.00 H new ATOM 0 HA THR A 81 -6.747 -0.716 -7.379 1.00 0.00 H new ATOM 0 HB THR A 81 -5.035 -1.254 -8.776 1.00 0.00 H new ATOM 0 HG1 THR A 81 -3.841 -2.873 -8.092 1.00 0.00 H new ATOM 0 HG21 THR A 81 -2.944 0.025 -8.433 1.00 0.00 H new ATOM 0 HG22 THR A 81 -4.377 1.014 -8.062 1.00 0.00 H new ATOM 0 HG23 THR A 81 -3.406 0.323 -6.740 1.00 0.00 H new ATOM 1029 N ASP A 82 -6.180 -3.346 -6.754 1.00 0.00 N ATOM 1030 CA ASP A 82 -6.362 -4.673 -6.099 1.00 0.00 C ATOM 1031 C ASP A 82 -5.777 -5.744 -7.020 1.00 0.00 C ATOM 1032 O ASP A 82 -5.871 -5.645 -8.227 1.00 0.00 O ATOM 1033 CB ASP A 82 -7.849 -4.950 -5.884 1.00 0.00 C ATOM 1034 CG ASP A 82 -8.051 -5.606 -4.518 1.00 0.00 C ATOM 1035 OD1 ASP A 82 -8.007 -4.891 -3.531 1.00 0.00 O ATOM 1036 OD2 ASP A 82 -8.229 -6.814 -4.482 1.00 0.00 O ATOM 0 H ASP A 82 -6.171 -3.371 -7.774 1.00 0.00 H new ATOM 0 HA ASP A 82 -5.859 -4.682 -5.132 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -8.415 -4.020 -5.941 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -8.226 -5.602 -6.672 1.00 0.00 H new ATOM 1041 N VAL A 83 -5.167 -6.763 -6.479 1.00 0.00 N ATOM 1042 CA VAL A 83 -4.580 -7.809 -7.359 1.00 0.00 C ATOM 1043 C VAL A 83 -5.050 -9.192 -6.914 1.00 0.00 C ATOM 1044 O VAL A 83 -5.292 -9.434 -5.751 1.00 0.00 O ATOM 1045 CB VAL A 83 -3.046 -7.756 -7.296 1.00 0.00 C ATOM 1046 CG1 VAL A 83 -2.570 -6.841 -6.163 1.00 0.00 C ATOM 1047 CG2 VAL A 83 -2.506 -9.156 -7.031 1.00 0.00 C ATOM 0 H VAL A 83 -5.051 -6.915 -5.477 1.00 0.00 H new ATOM 0 HA VAL A 83 -4.908 -7.623 -8.382 1.00 0.00 H new ATOM 0 HB VAL A 83 -2.682 -7.368 -8.247 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -1.480 -6.823 -6.143 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -2.946 -5.831 -6.328 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -2.944 -7.216 -5.211 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -1.417 -9.124 -6.985 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -2.898 -9.524 -6.083 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -2.816 -9.824 -7.835 1.00 0.00 H new ATOM 1057 N GLN A 84 -5.172 -10.104 -7.839 1.00 0.00 N ATOM 1058 CA GLN A 84 -5.611 -11.481 -7.486 1.00 0.00 C ATOM 1059 C GLN A 84 -4.465 -12.456 -7.767 1.00 0.00 C ATOM 1060 O GLN A 84 -4.246 -12.865 -8.890 1.00 0.00 O ATOM 1061 CB GLN A 84 -6.829 -11.851 -8.331 1.00 0.00 C ATOM 1062 CG GLN A 84 -7.948 -10.839 -8.073 1.00 0.00 C ATOM 1063 CD GLN A 84 -8.982 -10.925 -9.197 1.00 0.00 C ATOM 1064 OE1 GLN A 84 -8.629 -11.090 -10.349 1.00 0.00 O ATOM 1065 NE2 GLN A 84 -10.251 -10.817 -8.914 1.00 0.00 N ATOM 0 H GLN A 84 -4.985 -9.952 -8.830 1.00 0.00 H new ATOM 0 HA GLN A 84 -5.878 -11.531 -6.430 1.00 0.00 H new ATOM 0 HB2 GLN A 84 -6.565 -11.857 -9.388 1.00 0.00 H new ATOM 0 HB3 GLN A 84 -7.167 -12.857 -8.082 1.00 0.00 H new ATOM 0 HG2 GLN A 84 -8.422 -11.041 -7.112 1.00 0.00 H new ATOM 0 HG3 GLN A 84 -7.536 -9.831 -8.019 1.00 0.00 H new ATOM 0 HE21 GLN A 84 -10.548 -10.679 -7.948 1.00 0.00 H new ATOM 0 HE22 GLN A 84 -10.946 -10.871 -9.659 1.00 0.00 H new ATOM 1074 N VAL A 85 -3.722 -12.826 -6.757 1.00 0.00 N ATOM 1075 CA VAL A 85 -2.584 -13.764 -6.971 1.00 0.00 C ATOM 1076 C VAL A 85 -3.090 -15.209 -6.965 1.00 0.00 C ATOM 1077 O VAL A 85 -4.002 -15.555 -6.240 1.00 0.00 O ATOM 1078 CB VAL A 85 -1.548 -13.570 -5.862 1.00 0.00 C ATOM 1079 CG1 VAL A 85 -0.395 -14.559 -6.049 1.00 0.00 C ATOM 1080 CG2 VAL A 85 -1.004 -12.142 -5.932 1.00 0.00 C ATOM 0 H VAL A 85 -3.855 -12.518 -5.794 1.00 0.00 H new ATOM 0 HA VAL A 85 -2.123 -13.556 -7.936 1.00 0.00 H new ATOM 0 HB VAL A 85 -2.017 -13.744 -4.893 1.00 0.00 H new ATOM 0 HG11 VAL A 85 0.339 -14.416 -5.256 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -0.779 -15.578 -6.008 1.00 0.00 H new ATOM 0 HG13 VAL A 85 0.077 -14.388 -7.016 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -0.265 -11.995 -5.145 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -0.537 -11.978 -6.903 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -1.822 -11.434 -5.798 1.00 0.00 H new ATOM 1090 N GLU A 86 -2.502 -16.053 -7.774 1.00 0.00 N ATOM 1091 CA GLU A 86 -2.942 -17.477 -7.828 1.00 0.00 C ATOM 1092 C GLU A 86 -1.731 -18.391 -7.612 1.00 0.00 C ATOM 1093 O GLU A 86 -0.754 -17.994 -7.016 1.00 0.00 O ATOM 1094 CB GLU A 86 -3.552 -17.767 -9.203 1.00 0.00 C ATOM 1095 CG GLU A 86 -4.590 -16.698 -9.551 1.00 0.00 C ATOM 1096 CD GLU A 86 -4.492 -16.361 -11.038 1.00 0.00 C ATOM 1097 OE1 GLU A 86 -4.777 -17.234 -11.843 1.00 0.00 O ATOM 1098 OE2 GLU A 86 -4.132 -15.238 -11.348 1.00 0.00 O ATOM 0 H GLU A 86 -1.734 -15.815 -8.401 1.00 0.00 H new ATOM 0 HA GLU A 86 -3.684 -17.660 -7.050 1.00 0.00 H new ATOM 0 HB2 GLU A 86 -2.769 -17.785 -9.961 1.00 0.00 H new ATOM 0 HB3 GLU A 86 -4.018 -18.752 -9.203 1.00 0.00 H new ATOM 0 HG2 GLU A 86 -5.591 -17.057 -9.313 1.00 0.00 H new ATOM 0 HG3 GLU A 86 -4.421 -15.803 -8.952 1.00 0.00 H new ATOM 1105 N ALA A 87 -1.786 -19.608 -8.105 1.00 0.00 N ATOM 1106 CA ALA A 87 -0.641 -20.551 -7.948 1.00 0.00 C ATOM 1107 C ALA A 87 -0.275 -20.713 -6.467 1.00 0.00 C ATOM 1108 O ALA A 87 -0.914 -20.165 -5.591 1.00 0.00 O ATOM 1109 CB ALA A 87 0.550 -20.005 -8.726 1.00 0.00 C ATOM 0 H ALA A 87 -2.585 -19.987 -8.613 1.00 0.00 H new ATOM 0 HA ALA A 87 -0.921 -21.531 -8.335 1.00 0.00 H new ATOM 0 HB1 ALA A 87 1.396 -20.684 -8.621 1.00 0.00 H new ATOM 0 HB2 ALA A 87 0.286 -19.915 -9.780 1.00 0.00 H new ATOM 0 HB3 ALA A 87 0.821 -19.024 -8.335 1.00 0.00 H new TER 1115 ALA A 87