USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 419 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 22 GLN : amide:sc= 0.713 K(o=1.9,f=-0.45) USER MOD Set 1.2: A 26 TYR OH : rot 75:sc= 1.21 USER MOD Single : A 1 THR N :NH3+ -116:sc= 0.317 (180deg=0.036) USER MOD Single : A 1 THR OG1 : rot 150:sc= 0.207 USER MOD Single : A 5 THR OG1 : rot 160:sc= -0.0104 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.717 K(o=-0.72,f=-11!) USER MOD Single : A 13 GLN : amide:sc= -0.0493 X(o=-0.049,f=-0.055) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.164 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 164:sc= 1.85 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0656 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 165:sc= 1.05 USER MOD Single : A 47 TYR OH : rot 27:sc= 0.378 USER MOD Single : A 51 LYS NZ :NH3+ 154:sc= 2.09 (180deg=0.844) USER MOD Single : A 52 LYS NZ :NH3+ 179:sc= 0.66! (180deg=0.514!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -76:sc= 0.512 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 6.567 11.751 9.437 1.00 0.00 N ATOM 2 CA THR A 1 5.502 11.381 8.516 1.00 0.00 C ATOM 3 C THR A 1 5.362 9.888 8.774 1.00 0.00 C ATOM 4 O THR A 1 5.807 9.466 9.835 1.00 0.00 O ATOM 5 CB THR A 1 5.780 11.763 7.040 1.00 0.00 C ATOM 6 OG1 THR A 1 4.692 11.392 6.206 1.00 0.00 O ATOM 7 CG2 THR A 1 7.037 11.090 6.467 1.00 0.00 C ATOM 0 H1 THR A 1 6.196 12.411 10.150 1.00 0.00 H new ATOM 0 H2 THR A 1 6.929 10.898 9.910 1.00 0.00 H new ATOM 0 H3 THR A 1 7.338 12.208 8.910 1.00 0.00 H new ATOM 0 HA THR A 1 4.573 11.926 8.686 1.00 0.00 H new ATOM 0 HB THR A 1 5.926 12.843 7.049 1.00 0.00 H new ATOM 0 HG1 THR A 1 4.634 12.012 5.449 1.00 0.00 H new ATOM 0 HG21 THR A 1 7.175 11.399 5.431 1.00 0.00 H new ATOM 0 HG22 THR A 1 7.907 11.386 7.053 1.00 0.00 H new ATOM 0 HG23 THR A 1 6.922 10.007 6.510 1.00 0.00 H new ATOM 17 N ALA A 2 4.778 9.152 7.811 1.00 0.00 N ATOM 18 CA ALA A 2 4.678 7.705 7.940 1.00 0.00 C ATOM 19 C ALA A 2 5.993 7.107 7.397 1.00 0.00 C ATOM 20 O ALA A 2 7.071 7.596 7.711 1.00 0.00 O ATOM 21 CB ALA A 2 3.409 7.218 7.225 1.00 0.00 C ATOM 0 H ALA A 2 4.378 9.535 6.954 1.00 0.00 H new ATOM 0 HA ALA A 2 4.570 7.375 8.973 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.331 6.135 7.320 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.534 7.686 7.677 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.460 7.487 6.170 1.00 0.00 H new ATOM 27 N LEU A 3 5.859 6.056 6.567 1.00 0.00 N ATOM 28 CA LEU A 3 7.028 5.380 6.017 1.00 0.00 C ATOM 29 C LEU A 3 7.193 5.712 4.516 1.00 0.00 C ATOM 30 O LEU A 3 6.241 5.691 3.748 1.00 0.00 O ATOM 31 CB LEU A 3 6.885 3.861 6.187 1.00 0.00 C ATOM 32 CG LEU A 3 6.766 3.388 7.652 1.00 0.00 C ATOM 33 CD1 LEU A 3 5.304 3.171 8.073 1.00 0.00 C ATOM 34 CD2 LEU A 3 7.550 2.086 7.879 1.00 0.00 C ATOM 0 H LEU A 3 4.963 5.668 6.271 1.00 0.00 H new ATOM 0 HA LEU A 3 7.909 5.728 6.557 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.004 3.528 5.639 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.747 3.374 5.730 1.00 0.00 H new ATOM 0 HG LEU A 3 7.190 4.183 8.266 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.270 2.839 9.111 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.754 4.107 7.973 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.850 2.413 7.434 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.448 1.777 8.919 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.156 1.306 7.228 1.00 0.00 H new ATOM 0 HD23 LEU A 3 8.603 2.251 7.651 1.00 0.00 H new ATOM 46 N PHE A 4 8.463 6.018 4.175 1.00 0.00 N ATOM 47 CA PHE A 4 8.911 6.386 2.825 1.00 0.00 C ATOM 48 C PHE A 4 8.646 5.235 1.821 1.00 0.00 C ATOM 49 O PHE A 4 8.502 4.087 2.218 1.00 0.00 O ATOM 50 CB PHE A 4 10.421 6.735 2.924 1.00 0.00 C ATOM 51 CG PHE A 4 10.675 7.735 4.024 1.00 0.00 C ATOM 52 CD1 PHE A 4 10.197 9.037 3.913 1.00 0.00 C ATOM 53 CD2 PHE A 4 11.381 7.371 5.168 1.00 0.00 C ATOM 54 CE1 PHE A 4 10.412 9.959 4.929 1.00 0.00 C ATOM 55 CE2 PHE A 4 11.598 8.291 6.186 1.00 0.00 C ATOM 56 CZ PHE A 4 11.112 9.586 6.067 1.00 0.00 C ATOM 0 H PHE A 4 9.223 6.014 4.855 1.00 0.00 H new ATOM 0 HA PHE A 4 8.355 7.246 2.450 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.996 5.828 3.113 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.767 7.140 1.973 1.00 0.00 H new ATOM 0 HD1 PHE A 4 9.653 9.333 3.028 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.763 6.365 5.264 1.00 0.00 H new ATOM 0 HE1 PHE A 4 10.034 10.966 4.833 1.00 0.00 H new ATOM 0 HE2 PHE A 4 12.145 7.999 7.070 1.00 0.00 H new ATOM 0 HZ PHE A 4 11.279 10.301 6.859 1.00 0.00 H new ATOM 66 N THR A 5 8.597 5.593 0.515 1.00 0.00 N ATOM 67 CA THR A 5 8.321 4.615 -0.531 1.00 0.00 C ATOM 68 C THR A 5 9.653 4.175 -1.172 1.00 0.00 C ATOM 69 O THR A 5 10.730 4.560 -0.737 1.00 0.00 O ATOM 70 CB THR A 5 7.430 5.309 -1.593 1.00 0.00 C ATOM 71 OG1 THR A 5 8.133 6.294 -2.329 1.00 0.00 O ATOM 72 CG2 THR A 5 6.266 6.081 -0.978 1.00 0.00 C ATOM 0 H THR A 5 8.745 6.544 0.177 1.00 0.00 H new ATOM 0 HA THR A 5 7.817 3.737 -0.127 1.00 0.00 H new ATOM 0 HB THR A 5 7.092 4.482 -2.217 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.662 6.473 -3.169 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.678 6.545 -1.770 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.635 5.397 -0.411 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.653 6.853 -0.313 1.00 0.00 H new ATOM 80 N MET A 6 9.503 3.375 -2.250 1.00 0.00 N ATOM 81 CA MET A 6 10.637 2.901 -3.036 1.00 0.00 C ATOM 82 C MET A 6 10.100 2.367 -4.384 1.00 0.00 C ATOM 83 O MET A 6 9.491 3.120 -5.126 1.00 0.00 O ATOM 84 CB MET A 6 11.582 1.972 -2.228 1.00 0.00 C ATOM 85 CG MET A 6 10.920 0.877 -1.370 1.00 0.00 C ATOM 86 SD MET A 6 10.852 -0.725 -2.193 1.00 0.00 S ATOM 87 CE MET A 6 12.532 -1.285 -1.866 1.00 0.00 C ATOM 0 H MET A 6 8.598 3.049 -2.588 1.00 0.00 H new ATOM 0 HA MET A 6 11.317 3.717 -3.283 1.00 0.00 H new ATOM 0 HB2 MET A 6 12.262 1.488 -2.929 1.00 0.00 H new ATOM 0 HB3 MET A 6 12.190 2.595 -1.572 1.00 0.00 H new ATOM 0 HG2 MET A 6 11.470 0.775 -0.435 1.00 0.00 H new ATOM 0 HG3 MET A 6 9.908 1.189 -1.112 1.00 0.00 H new ATOM 0 HE1 MET A 6 12.679 -2.272 -2.305 1.00 0.00 H new ATOM 0 HE2 MET A 6 13.241 -0.584 -2.305 1.00 0.00 H new ATOM 0 HE3 MET A 6 12.694 -1.339 -0.790 1.00 0.00 H new ATOM 97 N GLY A 7 10.336 1.070 -4.665 1.00 0.00 N ATOM 98 CA GLY A 7 9.955 0.450 -5.943 1.00 0.00 C ATOM 99 C GLY A 7 8.462 0.523 -6.347 1.00 0.00 C ATOM 100 O GLY A 7 8.127 0.344 -7.510 1.00 0.00 O ATOM 0 H GLY A 7 10.793 0.430 -4.016 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.542 0.917 -6.734 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.245 -0.600 -5.909 1.00 0.00 H new ATOM 104 N GLY A 8 7.603 0.784 -5.341 1.00 0.00 N ATOM 105 CA GLY A 8 6.161 0.927 -5.556 1.00 0.00 C ATOM 106 C GLY A 8 5.817 2.122 -6.489 1.00 0.00 C ATOM 107 O GLY A 8 6.697 2.691 -7.118 1.00 0.00 O ATOM 0 H GLY A 8 7.891 0.899 -4.369 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.768 0.007 -5.988 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.665 1.065 -4.595 1.00 0.00 H new ATOM 111 N ASN A 9 4.505 2.467 -6.587 1.00 0.00 N ATOM 112 CA ASN A 9 4.097 3.494 -7.567 1.00 0.00 C ATOM 113 C ASN A 9 3.475 4.752 -6.925 1.00 0.00 C ATOM 114 O ASN A 9 2.935 5.606 -7.620 1.00 0.00 O ATOM 115 CB ASN A 9 3.139 2.859 -8.610 1.00 0.00 C ATOM 116 CG ASN A 9 1.718 2.587 -8.076 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.384 2.941 -6.959 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.848 2.065 -8.950 1.00 0.00 N ATOM 0 H ASN A 9 3.750 2.069 -6.028 1.00 0.00 H new ATOM 0 HA ASN A 9 5.002 3.846 -8.063 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.071 3.520 -9.474 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.570 1.921 -8.959 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.132 1.952 -8.689 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.165 1.780 -9.877 1.00 0.00 H new ATOM 125 N ALA A 10 3.571 4.835 -5.589 1.00 0.00 N ATOM 126 CA ALA A 10 2.959 5.898 -4.789 1.00 0.00 C ATOM 127 C ALA A 10 3.509 7.330 -4.980 1.00 0.00 C ATOM 128 O ALA A 10 3.276 8.168 -4.124 1.00 0.00 O ATOM 129 CB ALA A 10 3.148 5.530 -3.311 1.00 0.00 C ATOM 0 H ALA A 10 4.084 4.154 -5.030 1.00 0.00 H new ATOM 0 HA ALA A 10 1.924 5.943 -5.127 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.703 6.302 -2.684 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.664 4.575 -3.109 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.212 5.451 -3.089 1.00 0.00 H new ATOM 135 N GLU A 11 4.254 7.593 -6.070 1.00 0.00 N ATOM 136 CA GLU A 11 4.819 8.922 -6.340 1.00 0.00 C ATOM 137 C GLU A 11 5.448 9.643 -5.108 1.00 0.00 C ATOM 138 O GLU A 11 5.373 10.857 -4.971 1.00 0.00 O ATOM 139 CB GLU A 11 3.834 9.824 -7.124 1.00 0.00 C ATOM 140 CG GLU A 11 2.451 10.074 -6.481 1.00 0.00 C ATOM 141 CD GLU A 11 1.397 9.052 -6.935 1.00 0.00 C ATOM 142 OE1 GLU A 11 1.051 9.035 -8.118 1.00 0.00 O ATOM 143 OE2 GLU A 11 0.923 8.249 -6.129 1.00 0.00 O ATOM 0 H GLU A 11 4.478 6.896 -6.780 1.00 0.00 H new ATOM 0 HA GLU A 11 5.674 8.728 -6.987 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.313 10.790 -7.284 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.676 9.380 -8.107 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.546 10.035 -5.396 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.112 11.078 -6.735 1.00 0.00 H new ATOM 150 N GLY A 12 6.099 8.833 -4.244 1.00 0.00 N ATOM 151 CA GLY A 12 6.799 9.382 -3.067 1.00 0.00 C ATOM 152 C GLY A 12 5.884 9.531 -1.831 1.00 0.00 C ATOM 153 O GLY A 12 6.366 9.765 -0.729 1.00 0.00 O ATOM 0 H GLY A 12 6.153 7.819 -4.337 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.637 8.732 -2.815 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.216 10.356 -3.322 1.00 0.00 H new ATOM 157 N GLN A 13 4.560 9.388 -2.040 1.00 0.00 N ATOM 158 CA GLN A 13 3.619 9.487 -0.929 1.00 0.00 C ATOM 159 C GLN A 13 3.834 8.284 0.021 1.00 0.00 C ATOM 160 O GLN A 13 3.757 7.142 -0.408 1.00 0.00 O ATOM 161 CB GLN A 13 2.160 9.473 -1.424 1.00 0.00 C ATOM 162 CG GLN A 13 1.741 10.731 -2.210 1.00 0.00 C ATOM 163 CD GLN A 13 1.653 11.944 -1.277 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.583 12.724 -1.137 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.485 12.046 -0.632 1.00 0.00 N ATOM 0 H GLN A 13 4.134 9.208 -2.949 1.00 0.00 H new ATOM 0 HA GLN A 13 3.799 10.429 -0.412 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.013 8.598 -2.057 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.499 9.360 -0.565 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.461 10.927 -3.004 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.777 10.563 -2.689 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.250 11.358 -0.797 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.330 12.811 0.024 1.00 0.00 H new ATOM 174 N PRO A 14 4.105 8.563 1.322 1.00 0.00 N ATOM 175 CA PRO A 14 4.455 7.514 2.277 1.00 0.00 C ATOM 176 C PRO A 14 3.251 6.602 2.579 1.00 0.00 C ATOM 177 O PRO A 14 2.105 7.013 2.432 1.00 0.00 O ATOM 178 CB PRO A 14 4.907 8.295 3.520 1.00 0.00 C ATOM 179 CG PRO A 14 4.191 9.645 3.432 1.00 0.00 C ATOM 180 CD PRO A 14 4.055 9.893 1.927 1.00 0.00 C ATOM 0 HA PRO A 14 5.227 6.841 1.904 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.639 7.767 4.435 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.989 8.424 3.531 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.217 9.613 3.921 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.766 10.434 3.917 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.118 10.399 1.693 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.861 10.527 1.556 1.00 0.00 H new ATOM 188 N CYS A 15 3.573 5.353 3.001 1.00 0.00 N ATOM 189 CA CYS A 15 2.542 4.362 3.345 1.00 0.00 C ATOM 190 C CYS A 15 1.455 4.986 4.237 1.00 0.00 C ATOM 191 O CYS A 15 1.734 5.780 5.128 1.00 0.00 O ATOM 192 CB CYS A 15 3.127 3.214 4.178 1.00 0.00 C ATOM 193 SG CYS A 15 4.095 2.000 3.249 1.00 0.00 S ATOM 0 H CYS A 15 4.531 5.018 3.108 1.00 0.00 H new ATOM 0 HA CYS A 15 2.141 4.008 2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.759 3.638 4.958 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.309 2.696 4.678 1.00 0.00 H new ATOM 198 N LYS A 16 0.212 4.579 3.922 1.00 0.00 N ATOM 199 CA LYS A 16 -0.954 5.107 4.603 1.00 0.00 C ATOM 200 C LYS A 16 -1.681 3.980 5.326 1.00 0.00 C ATOM 201 O LYS A 16 -1.998 2.941 4.766 1.00 0.00 O ATOM 202 CB LYS A 16 -1.886 5.720 3.548 1.00 0.00 C ATOM 203 CG LYS A 16 -3.046 6.577 4.110 1.00 0.00 C ATOM 204 CD LYS A 16 -2.512 7.780 4.899 1.00 0.00 C ATOM 205 CE LYS A 16 -2.494 7.583 6.425 1.00 0.00 C ATOM 206 NZ LYS A 16 -2.473 8.834 7.180 1.00 0.00 N ATOM 0 H LYS A 16 0.003 3.888 3.201 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.655 5.860 5.332 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.291 6.339 2.877 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.309 4.914 2.948 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.675 6.926 3.291 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.675 5.965 4.756 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.499 8.000 4.561 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.122 8.652 4.665 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.372 7.007 6.718 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.619 6.991 6.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.462 8.625 8.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.622 9.377 6.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.320 9.392 6.951 1.00 0.00 H new ATOM 220 N PHE A 17 -1.922 4.280 6.608 1.00 0.00 N ATOM 221 CA PHE A 17 -2.655 3.400 7.498 1.00 0.00 C ATOM 222 C PHE A 17 -3.719 4.310 8.128 1.00 0.00 C ATOM 223 O PHE A 17 -3.387 5.436 8.495 1.00 0.00 O ATOM 224 CB PHE A 17 -1.704 2.856 8.590 1.00 0.00 C ATOM 225 CG PHE A 17 -0.483 2.157 8.037 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.567 1.269 6.970 1.00 0.00 C ATOM 227 CD2 PHE A 17 0.768 2.395 8.592 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.567 0.653 6.461 1.00 0.00 C ATOM 229 CE2 PHE A 17 1.903 1.774 8.095 1.00 0.00 C ATOM 230 CZ PHE A 17 1.809 0.900 7.024 1.00 0.00 C ATOM 0 H PHE A 17 -1.609 5.145 7.049 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.088 2.540 6.988 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.383 3.682 9.225 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.254 2.161 9.225 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.530 1.056 6.531 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.858 3.076 9.425 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.482 -0.022 5.622 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.865 1.972 8.544 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.692 0.417 6.633 1.00 0.00 H new ATOM 240 N PRO A 18 -4.989 3.839 8.231 1.00 0.00 N ATOM 241 CA PRO A 18 -5.511 2.610 7.628 1.00 0.00 C ATOM 242 C PRO A 18 -5.846 2.825 6.135 1.00 0.00 C ATOM 243 O PRO A 18 -6.485 3.810 5.783 1.00 0.00 O ATOM 244 CB PRO A 18 -6.838 2.386 8.372 1.00 0.00 C ATOM 245 CG PRO A 18 -7.293 3.785 8.796 1.00 0.00 C ATOM 246 CD PRO A 18 -5.994 4.570 8.999 1.00 0.00 C ATOM 0 HA PRO A 18 -4.797 1.789 7.698 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.576 1.909 7.728 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.702 1.736 9.236 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.919 4.246 8.033 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.882 3.749 9.713 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.093 5.596 8.644 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.724 4.622 10.054 1.00 0.00 H new ATOM 254 N PHE A 19 -5.423 1.864 5.289 1.00 0.00 N ATOM 255 CA PHE A 19 -5.805 1.908 3.877 1.00 0.00 C ATOM 256 C PHE A 19 -6.802 0.763 3.666 1.00 0.00 C ATOM 257 O PHE A 19 -6.620 -0.335 4.177 1.00 0.00 O ATOM 258 CB PHE A 19 -4.631 1.792 2.881 1.00 0.00 C ATOM 259 CG PHE A 19 -3.886 0.449 2.897 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.944 0.072 3.871 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.143 -0.452 1.854 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.229 -1.112 3.751 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.428 -1.666 1.748 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.457 -1.971 2.688 1.00 0.00 C ATOM 0 H PHE A 19 -4.835 1.074 5.554 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.232 2.889 3.667 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.012 1.965 1.874 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.917 2.587 3.093 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.775 0.712 4.724 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.899 -0.214 1.120 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.487 -1.366 4.494 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.637 -2.351 0.940 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.878 -2.878 2.592 1.00 0.00 H new ATOM 274 N ARG A 20 -7.872 1.074 2.913 1.00 0.00 N ATOM 275 CA ARG A 20 -8.878 0.056 2.640 1.00 0.00 C ATOM 276 C ARG A 20 -8.505 -0.629 1.319 1.00 0.00 C ATOM 277 O ARG A 20 -8.174 0.029 0.344 1.00 0.00 O ATOM 278 CB ARG A 20 -10.276 0.689 2.475 1.00 0.00 C ATOM 279 CG ARG A 20 -11.016 1.070 3.773 1.00 0.00 C ATOM 280 CD ARG A 20 -12.444 1.625 3.459 1.00 0.00 C ATOM 281 NE ARG A 20 -12.463 2.725 2.451 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.062 3.975 2.780 1.00 0.00 C ATOM 283 NH1 ARG A 20 -11.633 4.253 4.006 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.099 4.921 1.855 1.00 0.00 N ATOM 0 H ARG A 20 -8.052 1.989 2.500 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.908 -0.649 3.471 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.174 1.586 1.864 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.902 -0.007 1.917 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.095 0.197 4.421 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.442 1.820 4.317 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.069 0.807 3.100 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.893 1.987 4.384 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.782 2.532 1.502 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.603 3.520 4.714 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.334 5.200 4.239 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.426 4.702 0.914 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.801 5.869 2.083 1.00 0.00 H new ATOM 298 N PHE A 21 -8.604 -1.963 1.343 1.00 0.00 N ATOM 299 CA PHE A 21 -8.372 -2.783 0.163 1.00 0.00 C ATOM 300 C PHE A 21 -9.357 -3.944 0.332 1.00 0.00 C ATOM 301 O PHE A 21 -9.595 -4.402 1.438 1.00 0.00 O ATOM 302 CB PHE A 21 -6.906 -3.229 0.122 1.00 0.00 C ATOM 303 CG PHE A 21 -6.654 -4.320 -0.882 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.101 -4.207 -2.188 1.00 0.00 C ATOM 305 CD2 PHE A 21 -5.963 -5.461 -0.510 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.826 -5.187 -3.132 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.681 -6.448 -1.446 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.103 -6.311 -2.761 1.00 0.00 C ATOM 0 H PHE A 21 -8.846 -2.496 2.179 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.535 -2.269 -0.784 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.277 -2.371 -0.116 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.610 -3.577 1.111 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.675 -3.339 -2.478 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.642 -5.584 0.514 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.173 -5.075 -4.149 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.130 -7.328 -1.148 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.870 -7.073 -3.490 1.00 0.00 H new ATOM 318 N GLN A 22 -9.967 -4.370 -0.774 1.00 0.00 N ATOM 319 CA GLN A 22 -10.989 -5.406 -0.738 1.00 0.00 C ATOM 320 C GLN A 22 -12.171 -5.013 0.201 1.00 0.00 C ATOM 321 O GLN A 22 -12.897 -5.873 0.681 1.00 0.00 O ATOM 322 CB GLN A 22 -10.434 -6.790 -0.288 1.00 0.00 C ATOM 323 CG GLN A 22 -9.188 -7.321 -1.034 1.00 0.00 C ATOM 324 CD GLN A 22 -8.473 -8.388 -0.194 1.00 0.00 C ATOM 325 OE1 GLN A 22 -7.373 -8.193 0.303 1.00 0.00 O ATOM 326 NE2 GLN A 22 -9.160 -9.527 -0.059 1.00 0.00 N ATOM 0 H GLN A 22 -9.767 -4.010 -1.707 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.345 -5.495 -1.764 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.194 -6.730 0.774 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.231 -7.526 -0.393 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.484 -7.744 -1.994 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.505 -6.498 -1.245 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.075 -9.626 -0.500 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.770 -10.297 0.485 1.00 0.00 H new ATOM 335 N GLY A 23 -12.301 -3.693 0.473 1.00 0.00 N ATOM 336 CA GLY A 23 -13.331 -3.214 1.398 1.00 0.00 C ATOM 337 C GLY A 23 -12.966 -3.388 2.895 1.00 0.00 C ATOM 338 O GLY A 23 -13.771 -3.091 3.769 1.00 0.00 O ATOM 0 H GLY A 23 -11.715 -2.962 0.070 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.519 -2.159 1.201 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.261 -3.746 1.197 1.00 0.00 H new ATOM 342 N THR A 24 -11.731 -3.864 3.147 1.00 0.00 N ATOM 343 CA THR A 24 -11.219 -4.133 4.490 1.00 0.00 C ATOM 344 C THR A 24 -10.058 -3.173 4.791 1.00 0.00 C ATOM 345 O THR A 24 -9.250 -2.883 3.922 1.00 0.00 O ATOM 346 CB THR A 24 -10.700 -5.584 4.487 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.773 -6.400 4.044 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.214 -6.053 5.869 1.00 0.00 C ATOM 0 H THR A 24 -11.058 -4.073 2.409 1.00 0.00 H new ATOM 0 HA THR A 24 -11.993 -3.995 5.245 1.00 0.00 H new ATOM 0 HB THR A 24 -9.833 -5.653 3.830 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.485 -7.337 4.025 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.861 -7.082 5.801 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.399 -5.412 6.205 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.037 -5.998 6.582 1.00 0.00 H new ATOM 356 N SER A 25 -10.004 -2.698 6.048 1.00 0.00 N ATOM 357 CA SER A 25 -8.938 -1.801 6.477 1.00 0.00 C ATOM 358 C SER A 25 -7.667 -2.609 6.825 1.00 0.00 C ATOM 359 O SER A 25 -7.719 -3.650 7.468 1.00 0.00 O ATOM 360 CB SER A 25 -9.451 -1.021 7.698 1.00 0.00 C ATOM 361 OG SER A 25 -10.486 -1.771 8.330 1.00 0.00 O ATOM 0 H SER A 25 -10.685 -2.923 6.773 1.00 0.00 H new ATOM 0 HA SER A 25 -8.671 -1.108 5.679 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.636 -0.841 8.399 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.828 -0.046 7.390 1.00 0.00 H new ATOM 0 HG SER A 25 -10.816 -1.279 9.111 1.00 0.00 H new ATOM 367 N TYR A 26 -6.538 -2.047 6.359 1.00 0.00 N ATOM 368 CA TYR A 26 -5.205 -2.588 6.581 1.00 0.00 C ATOM 369 C TYR A 26 -4.349 -1.464 7.185 1.00 0.00 C ATOM 370 O TYR A 26 -4.344 -0.346 6.683 1.00 0.00 O ATOM 371 CB TYR A 26 -4.584 -2.988 5.238 1.00 0.00 C ATOM 372 CG TYR A 26 -5.268 -4.157 4.586 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.371 -3.970 3.765 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.792 -5.448 4.771 1.00 0.00 C ATOM 375 CE1 TYR A 26 -6.979 -5.059 3.158 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.412 -6.529 4.160 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.526 -6.343 3.373 1.00 0.00 C ATOM 378 OH TYR A 26 -7.182 -7.429 2.832 1.00 0.00 O ATOM 0 H TYR A 26 -6.537 -1.188 5.808 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.253 -3.457 7.237 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.618 -2.134 4.562 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.533 -3.231 5.391 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.757 -2.975 3.598 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.928 -5.613 5.398 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.824 -4.898 2.504 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.017 -7.524 4.303 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.984 -7.487 1.874 1.00 0.00 H new ATOM 388 N ASP A 27 -3.626 -1.822 8.263 1.00 0.00 N ATOM 389 CA ASP A 27 -2.775 -0.859 8.966 1.00 0.00 C ATOM 390 C ASP A 27 -1.319 -1.355 9.007 1.00 0.00 C ATOM 391 O ASP A 27 -0.569 -1.083 9.936 1.00 0.00 O ATOM 392 CB ASP A 27 -3.330 -0.641 10.384 1.00 0.00 C ATOM 393 CG ASP A 27 -4.615 0.192 10.319 1.00 0.00 C ATOM 394 OD1 ASP A 27 -5.683 -0.381 10.103 1.00 0.00 O ATOM 395 OD2 ASP A 27 -4.527 1.409 10.474 1.00 0.00 O ATOM 0 H ASP A 27 -3.617 -2.762 8.658 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.780 0.092 8.434 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.533 -1.602 10.856 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.588 -0.133 11.000 1.00 0.00 H new ATOM 400 N SER A 28 -0.959 -2.104 7.950 1.00 0.00 N ATOM 401 CA SER A 28 0.384 -2.653 7.859 1.00 0.00 C ATOM 402 C SER A 28 0.547 -3.156 6.418 1.00 0.00 C ATOM 403 O SER A 28 -0.423 -3.216 5.669 1.00 0.00 O ATOM 404 CB SER A 28 0.520 -3.795 8.896 1.00 0.00 C ATOM 405 OG SER A 28 -0.540 -4.720 8.684 1.00 0.00 O ATOM 0 H SER A 28 -1.572 -2.334 7.168 1.00 0.00 H new ATOM 0 HA SER A 28 1.161 -1.921 8.079 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.484 -4.292 8.789 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.478 -3.395 9.909 1.00 0.00 H new ATOM 0 HG SER A 28 -0.469 -5.452 9.331 1.00 0.00 H new ATOM 411 N CYS A 29 1.802 -3.516 6.068 1.00 0.00 N ATOM 412 CA CYS A 29 2.037 -4.063 4.731 1.00 0.00 C ATOM 413 C CYS A 29 1.187 -5.346 4.519 1.00 0.00 C ATOM 414 O CYS A 29 1.078 -6.178 5.417 1.00 0.00 O ATOM 415 CB CYS A 29 3.501 -4.473 4.583 1.00 0.00 C ATOM 416 SG CYS A 29 4.704 -3.143 4.790 1.00 0.00 S ATOM 0 H CYS A 29 2.625 -3.440 6.665 1.00 0.00 H new ATOM 0 HA CYS A 29 1.770 -3.295 4.006 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.718 -5.253 5.313 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.639 -4.914 3.596 1.00 0.00 H new ATOM 421 N THR A 30 0.612 -5.476 3.311 1.00 0.00 N ATOM 422 CA THR A 30 -0.225 -6.616 2.957 1.00 0.00 C ATOM 423 C THR A 30 0.353 -7.220 1.659 1.00 0.00 C ATOM 424 O THR A 30 0.987 -6.514 0.887 1.00 0.00 O ATOM 425 CB THR A 30 -1.674 -6.082 2.841 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.621 -7.004 3.328 1.00 0.00 O ATOM 427 CG2 THR A 30 -2.068 -5.574 1.433 1.00 0.00 C ATOM 0 H THR A 30 0.719 -4.793 2.561 1.00 0.00 H new ATOM 0 HA THR A 30 -0.239 -7.420 3.693 1.00 0.00 H new ATOM 0 HB THR A 30 -1.686 -5.201 3.483 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.476 -6.548 3.474 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.099 -5.220 1.449 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.408 -4.756 1.143 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.975 -6.387 0.713 1.00 0.00 H new ATOM 435 N THR A 31 0.120 -8.532 1.456 1.00 0.00 N ATOM 436 CA THR A 31 0.596 -9.187 0.220 1.00 0.00 C ATOM 437 C THR A 31 -0.555 -9.479 -0.763 1.00 0.00 C ATOM 438 O THR A 31 -0.357 -9.775 -1.933 1.00 0.00 O ATOM 439 CB THR A 31 1.338 -10.508 0.535 1.00 0.00 C ATOM 440 OG1 THR A 31 1.754 -10.527 1.904 1.00 0.00 O ATOM 441 CG2 THR A 31 2.543 -10.700 -0.399 1.00 0.00 C ATOM 0 H THR A 31 -0.377 -9.142 2.106 1.00 0.00 H new ATOM 0 HA THR A 31 1.285 -8.486 -0.251 1.00 0.00 H new ATOM 0 HB THR A 31 0.649 -11.336 0.367 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.221 -11.368 2.092 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.046 -11.636 -0.156 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.200 -10.730 -1.433 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.238 -9.870 -0.271 1.00 0.00 H new ATOM 449 N GLU A 32 -1.764 -9.422 -0.203 1.00 0.00 N ATOM 450 CA GLU A 32 -2.990 -9.809 -0.861 1.00 0.00 C ATOM 451 C GLU A 32 -3.110 -9.112 -2.229 1.00 0.00 C ATOM 452 O GLU A 32 -2.899 -7.913 -2.372 1.00 0.00 O ATOM 453 CB GLU A 32 -4.138 -9.494 0.118 1.00 0.00 C ATOM 454 CG GLU A 32 -4.211 -10.442 1.342 1.00 0.00 C ATOM 455 CD GLU A 32 -2.891 -10.604 2.128 1.00 0.00 C ATOM 456 OE1 GLU A 32 -2.342 -9.603 2.590 1.00 0.00 O ATOM 457 OE2 GLU A 32 -2.394 -11.720 2.234 1.00 0.00 O ATOM 0 H GLU A 32 -1.910 -9.093 0.751 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.020 -10.873 -1.094 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.026 -8.469 0.473 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.084 -9.543 -0.422 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.978 -10.072 2.023 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.535 -11.425 1.001 1.00 0.00 H new ATOM 464 N GLY A 33 -3.415 -9.975 -3.221 1.00 0.00 N ATOM 465 CA GLY A 33 -3.537 -9.549 -4.610 1.00 0.00 C ATOM 466 C GLY A 33 -2.265 -9.836 -5.426 1.00 0.00 C ATOM 467 O GLY A 33 -2.316 -9.927 -6.645 1.00 0.00 O ATOM 0 H GLY A 33 -3.580 -10.971 -3.074 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.383 -10.059 -5.070 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.752 -8.481 -4.642 1.00 0.00 H new ATOM 471 N ARG A 34 -1.129 -9.952 -4.708 1.00 0.00 N ATOM 472 CA ARG A 34 0.155 -10.167 -5.406 1.00 0.00 C ATOM 473 C ARG A 34 0.892 -11.385 -4.832 1.00 0.00 C ATOM 474 O ARG A 34 1.247 -11.445 -3.663 1.00 0.00 O ATOM 475 CB ARG A 34 1.016 -8.910 -5.227 1.00 0.00 C ATOM 476 CG ARG A 34 0.388 -7.744 -6.023 1.00 0.00 C ATOM 477 CD ARG A 34 1.228 -6.444 -5.973 1.00 0.00 C ATOM 478 NE ARG A 34 2.651 -6.658 -6.263 1.00 0.00 N ATOM 479 CZ ARG A 34 3.616 -6.271 -5.408 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.362 -5.436 -4.411 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.827 -6.763 -5.553 1.00 0.00 N ATOM 0 H ARG A 34 -1.072 -9.903 -3.691 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.034 -10.355 -6.463 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.084 -8.649 -4.171 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.032 -9.098 -5.575 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.264 -8.048 -7.062 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.608 -7.540 -5.630 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.822 -5.730 -6.690 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.130 -5.994 -4.985 1.00 0.00 H new ATOM 0 HE ARG A 34 2.916 -7.113 -7.137 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.418 -5.072 -4.278 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.110 -5.157 -3.776 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.022 -7.426 -6.303 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.571 -6.482 -4.915 1.00 0.00 H new ATOM 495 N THR A 35 1.152 -12.322 -5.757 1.00 0.00 N ATOM 496 CA THR A 35 1.881 -13.543 -5.431 1.00 0.00 C ATOM 497 C THR A 35 3.265 -13.487 -6.111 1.00 0.00 C ATOM 498 O THR A 35 3.821 -14.502 -6.508 1.00 0.00 O ATOM 499 CB THR A 35 1.053 -14.747 -5.924 1.00 0.00 C ATOM 500 OG1 THR A 35 -0.316 -14.422 -5.731 1.00 0.00 O ATOM 501 CG2 THR A 35 1.416 -16.039 -5.171 1.00 0.00 C ATOM 0 H THR A 35 0.866 -12.251 -6.733 1.00 0.00 H new ATOM 0 HA THR A 35 2.034 -13.644 -4.356 1.00 0.00 H new ATOM 0 HB THR A 35 1.266 -14.936 -6.976 1.00 0.00 H new ATOM 0 HG1 THR A 35 -0.875 -15.167 -6.036 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.810 -16.863 -5.549 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.471 -16.265 -5.324 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.224 -15.906 -4.106 1.00 0.00 H new ATOM 509 N ASP A 36 3.782 -12.241 -6.220 1.00 0.00 N ATOM 510 CA ASP A 36 5.063 -11.994 -6.882 1.00 0.00 C ATOM 511 C ASP A 36 6.229 -11.859 -5.875 1.00 0.00 C ATOM 512 O ASP A 36 7.361 -12.196 -6.200 1.00 0.00 O ATOM 513 CB ASP A 36 4.940 -10.747 -7.783 1.00 0.00 C ATOM 514 CG ASP A 36 4.613 -9.436 -7.048 1.00 0.00 C ATOM 515 OD1 ASP A 36 4.465 -9.426 -5.828 1.00 0.00 O ATOM 516 OD2 ASP A 36 4.508 -8.399 -7.695 1.00 0.00 O ATOM 0 H ASP A 36 3.327 -11.403 -5.857 1.00 0.00 H new ATOM 0 HA ASP A 36 5.303 -12.859 -7.501 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.877 -10.617 -8.325 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.164 -10.931 -8.526 1.00 0.00 H new ATOM 521 N GLY A 37 5.907 -11.407 -4.641 1.00 0.00 N ATOM 522 CA GLY A 37 6.916 -11.338 -3.592 1.00 0.00 C ATOM 523 C GLY A 37 7.133 -9.975 -2.919 1.00 0.00 C ATOM 524 O GLY A 37 7.943 -9.935 -2.001 1.00 0.00 O ATOM 0 H GLY A 37 4.976 -11.095 -4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.650 -12.059 -2.819 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.867 -11.661 -4.015 1.00 0.00 H new ATOM 528 N TYR A 38 6.470 -8.858 -3.345 1.00 0.00 N ATOM 529 CA TYR A 38 6.821 -7.593 -2.663 1.00 0.00 C ATOM 530 C TYR A 38 5.587 -7.064 -1.935 1.00 0.00 C ATOM 531 O TYR A 38 4.711 -6.458 -2.536 1.00 0.00 O ATOM 532 CB TYR A 38 7.458 -6.548 -3.611 1.00 0.00 C ATOM 533 CG TYR A 38 8.285 -7.188 -4.698 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.301 -8.078 -4.385 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.052 -6.934 -6.041 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.031 -8.714 -5.363 1.00 0.00 C ATOM 537 CE2 TYR A 38 8.783 -7.567 -7.023 1.00 0.00 C ATOM 538 CZ TYR A 38 9.777 -8.468 -6.700 1.00 0.00 C ATOM 539 OH TYR A 38 10.488 -9.100 -7.699 1.00 0.00 O ATOM 0 H TYR A 38 5.764 -8.809 -4.079 1.00 0.00 H new ATOM 0 HA TYR A 38 7.600 -7.798 -1.929 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.671 -5.945 -4.064 1.00 0.00 H new ATOM 0 HB3 TYR A 38 8.085 -5.871 -3.032 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.525 -8.277 -3.347 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.285 -6.228 -6.322 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.808 -9.410 -5.084 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.575 -7.355 -8.061 1.00 0.00 H new ATOM 0 HH TYR A 38 10.164 -8.797 -8.573 1.00 0.00 H new ATOM 549 N ARG A 39 5.575 -7.339 -0.616 1.00 0.00 N ATOM 550 CA ARG A 39 4.442 -6.871 0.237 1.00 0.00 C ATOM 551 C ARG A 39 4.332 -5.342 0.068 1.00 0.00 C ATOM 552 O ARG A 39 5.346 -4.678 -0.091 1.00 0.00 O ATOM 553 CB ARG A 39 4.748 -7.343 1.678 1.00 0.00 C ATOM 554 CG ARG A 39 4.547 -8.861 1.817 1.00 0.00 C ATOM 555 CD ARG A 39 4.992 -9.457 3.172 1.00 0.00 C ATOM 556 NE ARG A 39 4.553 -8.685 4.330 1.00 0.00 N ATOM 557 CZ ARG A 39 3.266 -8.489 4.696 1.00 0.00 C ATOM 558 NH1 ARG A 39 2.239 -8.959 3.988 1.00 0.00 N ATOM 559 NH2 ARG A 39 3.032 -7.789 5.800 1.00 0.00 N ATOM 0 H ARG A 39 6.301 -7.861 -0.124 1.00 0.00 H new ATOM 0 HA ARG A 39 3.470 -7.280 -0.038 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.774 -7.083 1.939 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.098 -6.821 2.381 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.492 -9.088 1.666 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.097 -9.360 1.019 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.604 -10.472 3.256 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.080 -9.529 3.187 1.00 0.00 H new ATOM 0 HE ARG A 39 5.275 -8.259 4.910 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.409 -9.490 3.134 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.283 -8.788 4.301 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.811 -7.418 6.343 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.073 -7.623 6.105 1.00 0.00 H new ATOM 573 N TRP A 40 3.074 -4.844 -0.002 1.00 0.00 N ATOM 574 CA TRP A 40 2.813 -3.448 -0.326 1.00 0.00 C ATOM 575 C TRP A 40 1.861 -2.796 0.691 1.00 0.00 C ATOM 576 O TRP A 40 1.176 -3.471 1.447 1.00 0.00 O ATOM 577 CB TRP A 40 2.211 -3.394 -1.748 1.00 0.00 C ATOM 578 CG TRP A 40 0.906 -4.175 -1.841 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.774 -5.559 -2.030 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.439 -3.646 -1.781 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.542 -5.882 -2.100 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.313 -4.743 -1.953 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.955 -2.389 -1.594 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.664 -4.552 -1.946 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.341 -2.188 -1.581 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.193 -3.279 -1.760 1.00 0.00 C ATOM 0 H TRP A 40 2.235 -5.399 0.164 1.00 0.00 H new ATOM 0 HA TRP A 40 3.746 -2.886 -0.285 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.034 -2.356 -2.028 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.928 -3.799 -2.462 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.593 -6.259 -2.108 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.908 -6.824 -2.240 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.289 -1.550 -1.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.326 -5.394 -2.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.747 -1.198 -1.434 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.263 -3.135 -1.754 1.00 0.00 H new ATOM 597 N CYS A 41 1.836 -1.449 0.648 1.00 0.00 N ATOM 598 CA CYS A 41 0.933 -0.653 1.468 1.00 0.00 C ATOM 599 C CYS A 41 0.168 0.312 0.541 1.00 0.00 C ATOM 600 O CYS A 41 0.702 0.772 -0.463 1.00 0.00 O ATOM 601 CB CYS A 41 1.746 0.128 2.510 1.00 0.00 C ATOM 602 SG CYS A 41 2.839 1.376 1.760 1.00 0.00 S ATOM 0 H CYS A 41 2.442 -0.895 0.043 1.00 0.00 H new ATOM 0 HA CYS A 41 0.224 -1.291 1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.063 0.619 3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.346 -0.570 3.094 1.00 0.00 H new ATOM 607 N GLY A 42 -1.091 0.605 0.925 1.00 0.00 N ATOM 608 CA GLY A 42 -1.867 1.599 0.188 1.00 0.00 C ATOM 609 C GLY A 42 -1.390 2.979 0.654 1.00 0.00 C ATOM 610 O GLY A 42 -0.838 3.091 1.743 1.00 0.00 O ATOM 0 H GLY A 42 -1.572 0.178 1.717 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.720 1.483 -0.886 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.933 1.475 0.379 1.00 0.00 H new ATOM 614 N THR A 43 -1.619 4.013 -0.182 1.00 0.00 N ATOM 615 CA THR A 43 -1.176 5.357 0.204 1.00 0.00 C ATOM 616 C THR A 43 -2.321 6.371 0.296 1.00 0.00 C ATOM 617 O THR A 43 -2.116 7.577 0.226 1.00 0.00 O ATOM 618 CB THR A 43 -0.058 5.801 -0.736 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.397 5.388 -2.052 1.00 0.00 O ATOM 620 CG2 THR A 43 1.247 5.159 -0.260 1.00 0.00 C ATOM 0 H THR A 43 -2.086 3.946 -1.086 1.00 0.00 H new ATOM 0 HA THR A 43 -0.783 5.312 1.220 1.00 0.00 H new ATOM 0 HB THR A 43 0.070 6.883 -0.736 1.00 0.00 H new ATOM 0 HG1 THR A 43 0.308 5.665 -2.674 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.062 5.462 -0.917 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.462 5.483 0.758 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.148 4.074 -0.282 1.00 0.00 H new ATOM 628 N THR A 44 -3.525 5.817 0.495 1.00 0.00 N ATOM 629 CA THR A 44 -4.715 6.628 0.672 1.00 0.00 C ATOM 630 C THR A 44 -5.601 5.831 1.626 1.00 0.00 C ATOM 631 O THR A 44 -5.277 4.699 1.971 1.00 0.00 O ATOM 632 CB THR A 44 -5.413 6.855 -0.680 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.845 5.592 -1.163 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.477 7.536 -1.697 1.00 0.00 C ATOM 0 H THR A 44 -3.690 4.811 0.536 1.00 0.00 H new ATOM 0 HA THR A 44 -4.488 7.617 1.070 1.00 0.00 H new ATOM 0 HB THR A 44 -6.263 7.524 -0.544 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.487 5.723 -1.892 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.006 7.679 -2.639 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.160 8.504 -1.308 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.602 6.907 -1.864 1.00 0.00 H new ATOM 642 N GLU A 45 -6.727 6.453 2.026 1.00 0.00 N ATOM 643 CA GLU A 45 -7.664 5.711 2.859 1.00 0.00 C ATOM 644 C GLU A 45 -8.371 4.610 2.036 1.00 0.00 C ATOM 645 O GLU A 45 -8.915 3.669 2.601 1.00 0.00 O ATOM 646 CB GLU A 45 -8.663 6.635 3.597 1.00 0.00 C ATOM 647 CG GLU A 45 -9.183 7.873 2.834 1.00 0.00 C ATOM 648 CD GLU A 45 -9.705 7.591 1.420 1.00 0.00 C ATOM 649 OE1 GLU A 45 -10.892 7.296 1.253 1.00 0.00 O ATOM 650 OE2 GLU A 45 -8.914 7.681 0.485 1.00 0.00 O ATOM 0 H GLU A 45 -6.992 7.411 1.798 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.089 5.218 3.643 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.524 6.034 3.891 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.187 6.980 4.515 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.983 8.330 3.416 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.378 8.605 2.769 1.00 0.00 H new ATOM 657 N ASP A 46 -8.354 4.786 0.692 1.00 0.00 N ATOM 658 CA ASP A 46 -9.037 3.852 -0.206 1.00 0.00 C ATOM 659 C ASP A 46 -8.137 3.423 -1.374 1.00 0.00 C ATOM 660 O ASP A 46 -7.942 4.145 -2.347 1.00 0.00 O ATOM 661 CB ASP A 46 -10.306 4.519 -0.746 1.00 0.00 C ATOM 662 CG ASP A 46 -11.391 3.499 -1.084 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.168 2.687 -1.975 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.441 3.526 -0.435 1.00 0.00 O ATOM 0 H ASP A 46 -7.880 5.557 0.222 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.290 2.955 0.359 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.688 5.223 -0.006 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.061 5.096 -1.638 1.00 0.00 H new ATOM 669 N TYR A 47 -7.618 2.196 -1.239 1.00 0.00 N ATOM 670 CA TYR A 47 -6.787 1.668 -2.318 1.00 0.00 C ATOM 671 C TYR A 47 -7.663 1.218 -3.494 1.00 0.00 C ATOM 672 O TYR A 47 -7.296 1.362 -4.654 1.00 0.00 O ATOM 673 CB TYR A 47 -5.966 0.471 -1.813 1.00 0.00 C ATOM 674 CG TYR A 47 -5.150 -0.110 -2.929 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.023 0.549 -3.378 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.517 -1.302 -3.537 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.259 0.011 -4.394 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.733 -1.860 -4.533 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.594 -1.200 -4.969 1.00 0.00 C ATOM 680 OH TYR A 47 -2.785 -1.719 -5.959 1.00 0.00 O ATOM 0 H TYR A 47 -7.750 1.581 -0.436 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.114 2.458 -2.652 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.311 0.787 -1.001 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.632 -0.290 -1.407 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.738 1.490 -2.932 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.425 -1.800 -3.230 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.387 0.544 -4.744 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.008 -2.809 -4.970 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.870 -1.388 -5.841 1.00 0.00 H new ATOM 690 N ASP A 48 -8.818 0.636 -3.129 1.00 0.00 N ATOM 691 CA ASP A 48 -9.678 0.059 -4.154 1.00 0.00 C ATOM 692 C ASP A 48 -10.095 1.092 -5.217 1.00 0.00 C ATOM 693 O ASP A 48 -10.171 0.810 -6.409 1.00 0.00 O ATOM 694 CB ASP A 48 -10.943 -0.566 -3.525 1.00 0.00 C ATOM 695 CG ASP A 48 -10.593 -1.759 -2.625 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.908 -2.663 -3.098 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.001 -1.786 -1.464 1.00 0.00 O ATOM 0 H ASP A 48 -9.160 0.558 -2.171 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.093 -0.717 -4.647 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.471 0.188 -2.942 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.621 -0.891 -4.315 1.00 0.00 H new ATOM 702 N ARG A 49 -10.387 2.302 -4.719 1.00 0.00 N ATOM 703 CA ARG A 49 -10.818 3.387 -5.592 1.00 0.00 C ATOM 704 C ARG A 49 -9.613 3.963 -6.383 1.00 0.00 C ATOM 705 O ARG A 49 -9.664 4.033 -7.609 1.00 0.00 O ATOM 706 CB ARG A 49 -11.587 4.410 -4.716 1.00 0.00 C ATOM 707 CG ARG A 49 -12.188 5.683 -5.348 1.00 0.00 C ATOM 708 CD ARG A 49 -12.448 6.792 -4.243 1.00 0.00 C ATOM 709 NE ARG A 49 -11.141 7.235 -3.730 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.823 7.469 -2.432 1.00 0.00 C ATOM 711 NH1 ARG A 49 -11.714 7.422 -1.445 1.00 0.00 N ATOM 712 NH2 ARG A 49 -9.562 7.711 -2.131 1.00 0.00 N ATOM 0 H ARG A 49 -10.332 2.546 -3.730 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.502 3.047 -6.369 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.404 3.872 -4.235 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.909 4.732 -3.926 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.510 6.072 -6.108 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -13.123 5.438 -5.851 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -12.996 7.633 -4.668 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -13.059 6.389 -3.435 1.00 0.00 H new ATOM 0 HE ARG A 49 -10.402 7.380 -4.418 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -12.689 7.202 -1.648 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -11.422 7.606 -0.485 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.855 7.719 -2.866 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -9.294 7.890 -1.163 1.00 0.00 H new ATOM 726 N ASP A 50 -8.568 4.364 -5.629 1.00 0.00 N ATOM 727 CA ASP A 50 -7.389 5.067 -6.167 1.00 0.00 C ATOM 728 C ASP A 50 -6.349 4.243 -6.978 1.00 0.00 C ATOM 729 O ASP A 50 -5.859 4.698 -8.002 1.00 0.00 O ATOM 730 CB ASP A 50 -6.646 5.718 -4.989 1.00 0.00 C ATOM 731 CG ASP A 50 -7.501 6.729 -4.213 1.00 0.00 C ATOM 732 OD1 ASP A 50 -8.482 7.253 -4.733 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.191 7.001 -3.063 1.00 0.00 O ATOM 0 H ASP A 50 -8.520 4.207 -4.622 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.809 5.762 -6.894 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.309 4.938 -4.306 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.754 6.220 -5.364 1.00 0.00 H new ATOM 738 N LYS A 51 -5.982 3.064 -6.442 1.00 0.00 N ATOM 739 CA LYS A 51 -4.973 2.163 -7.010 1.00 0.00 C ATOM 740 C LYS A 51 -3.525 2.687 -6.956 1.00 0.00 C ATOM 741 O LYS A 51 -2.735 2.420 -7.857 1.00 0.00 O ATOM 742 CB LYS A 51 -5.264 1.695 -8.452 1.00 0.00 C ATOM 743 CG LYS A 51 -6.572 0.890 -8.594 1.00 0.00 C ATOM 744 CD LYS A 51 -7.846 1.705 -8.370 1.00 0.00 C ATOM 745 CE LYS A 51 -9.054 1.140 -9.124 1.00 0.00 C ATOM 746 NZ LYS A 51 -10.279 1.837 -8.754 1.00 0.00 N ATOM 0 H LYS A 51 -6.392 2.706 -5.579 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.056 1.309 -6.338 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.313 2.567 -9.104 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.432 1.083 -8.800 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.607 0.451 -9.591 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.554 0.064 -7.883 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.070 1.734 -7.304 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.674 2.733 -8.687 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.891 1.231 -10.198 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.157 0.077 -8.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.963 1.774 -9.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.684 1.399 -7.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.065 2.836 -8.561 1.00 0.00 H new ATOM 760 N LYS A 52 -3.178 3.388 -5.858 1.00 0.00 N ATOM 761 CA LYS A 52 -1.779 3.792 -5.700 1.00 0.00 C ATOM 762 C LYS A 52 -1.246 3.110 -4.430 1.00 0.00 C ATOM 763 O LYS A 52 -1.942 3.019 -3.424 1.00 0.00 O ATOM 764 CB LYS A 52 -1.605 5.326 -5.641 1.00 0.00 C ATOM 765 CG LYS A 52 -2.158 6.137 -6.841 1.00 0.00 C ATOM 766 CD LYS A 52 -1.751 5.681 -8.256 1.00 0.00 C ATOM 767 CE LYS A 52 -0.250 5.435 -8.399 1.00 0.00 C ATOM 768 NZ LYS A 52 0.588 6.570 -8.045 1.00 0.00 N ATOM 0 H LYS A 52 -3.811 3.670 -5.110 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.207 3.477 -6.573 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.089 5.688 -4.734 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.541 5.544 -5.544 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.246 6.123 -6.783 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.845 7.174 -6.719 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.288 4.766 -8.505 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.059 6.438 -8.978 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.027 4.587 -7.773 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.039 5.152 -9.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.589 6.310 -8.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.368 7.372 -8.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.407 6.840 -7.057 1.00 0.00 H new ATOM 782 N TYR A 53 -0.003 2.598 -4.558 1.00 0.00 N ATOM 783 CA TYR A 53 0.626 1.856 -3.480 1.00 0.00 C ATOM 784 C TYR A 53 2.147 2.051 -3.491 1.00 0.00 C ATOM 785 O TYR A 53 2.757 2.536 -4.435 1.00 0.00 O ATOM 786 CB TYR A 53 0.340 0.343 -3.640 1.00 0.00 C ATOM 787 CG TYR A 53 0.970 -0.238 -4.886 1.00 0.00 C ATOM 788 CD1 TYR A 53 2.278 -0.711 -4.870 1.00 0.00 C ATOM 789 CD2 TYR A 53 0.265 -0.291 -6.079 1.00 0.00 C ATOM 790 CE1 TYR A 53 2.866 -1.193 -6.028 1.00 0.00 C ATOM 791 CE2 TYR A 53 0.839 -0.796 -7.236 1.00 0.00 C ATOM 792 CZ TYR A 53 2.153 -1.247 -7.213 1.00 0.00 C ATOM 793 OH TYR A 53 2.779 -1.746 -8.338 1.00 0.00 O ATOM 0 H TYR A 53 0.569 2.692 -5.397 1.00 0.00 H new ATOM 0 HA TYR A 53 0.215 2.229 -2.542 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.715 -0.189 -2.766 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.738 0.182 -3.673 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.840 -0.702 -3.948 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.753 0.069 -6.108 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.892 -1.530 -6.006 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.267 -0.839 -8.151 1.00 0.00 H new ATOM 0 HH TYR A 53 2.157 -1.725 -9.095 1.00 0.00 H new ATOM 803 N GLY A 54 2.708 1.576 -2.377 1.00 0.00 N ATOM 804 CA GLY A 54 4.153 1.545 -2.160 1.00 0.00 C ATOM 805 C GLY A 54 4.546 0.095 -1.828 1.00 0.00 C ATOM 806 O GLY A 54 3.667 -0.733 -1.619 1.00 0.00 O ATOM 0 H GLY A 54 2.168 1.200 -1.597 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.681 1.890 -3.049 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.432 2.213 -1.345 1.00 0.00 H new ATOM 810 N PHE A 55 5.870 -0.185 -1.752 1.00 0.00 N ATOM 811 CA PHE A 55 6.302 -1.525 -1.340 1.00 0.00 C ATOM 812 C PHE A 55 6.635 -1.389 0.146 1.00 0.00 C ATOM 813 O PHE A 55 6.797 -0.286 0.648 1.00 0.00 O ATOM 814 CB PHE A 55 7.503 -2.083 -2.130 1.00 0.00 C ATOM 815 CG PHE A 55 7.217 -2.445 -3.568 1.00 0.00 C ATOM 816 CD1 PHE A 55 5.968 -2.894 -3.999 1.00 0.00 C ATOM 817 CD2 PHE A 55 8.244 -2.352 -4.502 1.00 0.00 C ATOM 818 CE1 PHE A 55 5.760 -3.232 -5.330 1.00 0.00 C ATOM 819 CE2 PHE A 55 8.029 -2.681 -5.832 1.00 0.00 C ATOM 820 CZ PHE A 55 6.787 -3.124 -6.250 1.00 0.00 C ATOM 0 H PHE A 55 6.621 0.472 -1.962 1.00 0.00 H new ATOM 0 HA PHE A 55 5.511 -2.247 -1.541 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.304 -1.344 -2.111 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.875 -2.970 -1.616 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.156 -2.979 -3.292 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.222 -2.019 -4.187 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.789 -3.582 -5.649 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.835 -2.591 -6.545 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.621 -3.383 -7.285 1.00 0.00 H new ATOM 830 N CYS A 56 6.633 -2.559 0.807 1.00 0.00 N ATOM 831 CA CYS A 56 6.757 -2.596 2.290 1.00 0.00 C ATOM 832 C CYS A 56 8.046 -1.874 2.743 1.00 0.00 C ATOM 833 O CYS A 56 9.138 -2.343 2.446 1.00 0.00 O ATOM 834 CB CYS A 56 6.869 -4.067 2.807 1.00 0.00 C ATOM 835 SG CYS A 56 6.473 -4.148 4.578 1.00 0.00 S ATOM 0 H CYS A 56 6.550 -3.473 0.361 1.00 0.00 H new ATOM 0 HA CYS A 56 5.868 -2.111 2.693 1.00 0.00 H new ATOM 0 HB2 CYS A 56 6.190 -4.709 2.246 1.00 0.00 H new ATOM 0 HB3 CYS A 56 7.877 -4.444 2.636 1.00 0.00 H new ATOM 840 N PRO A 57 7.918 -0.729 3.479 1.00 0.00 N ATOM 841 CA PRO A 57 9.113 -0.054 3.981 1.00 0.00 C ATOM 842 C PRO A 57 9.478 -0.452 5.420 1.00 0.00 C ATOM 843 O PRO A 57 10.384 0.102 6.031 1.00 0.00 O ATOM 844 CB PRO A 57 8.729 1.417 3.888 1.00 0.00 C ATOM 845 CG PRO A 57 7.210 1.436 4.075 1.00 0.00 C ATOM 846 CD PRO A 57 6.686 0.042 3.728 1.00 0.00 C ATOM 0 HA PRO A 57 10.005 -0.316 3.411 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.230 2.006 4.656 1.00 0.00 H new ATOM 0 HB3 PRO A 57 9.015 1.840 2.925 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.953 1.697 5.102 1.00 0.00 H new ATOM 0 HG3 PRO A 57 6.754 2.188 3.431 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.103 -0.384 4.545 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.039 0.062 2.851 1.00 0.00 H new ATOM 854 N GLU A 58 8.707 -1.432 5.921 1.00 0.00 N ATOM 855 CA GLU A 58 8.933 -1.950 7.263 1.00 0.00 C ATOM 856 C GLU A 58 10.147 -2.886 7.217 1.00 0.00 C ATOM 857 O GLU A 58 10.492 -3.439 6.180 1.00 0.00 O ATOM 858 CB GLU A 58 7.690 -2.714 7.758 1.00 0.00 C ATOM 859 CG GLU A 58 6.518 -1.783 8.159 1.00 0.00 C ATOM 860 CD GLU A 58 6.813 -0.949 9.423 1.00 0.00 C ATOM 861 OE1 GLU A 58 7.868 -1.129 10.037 1.00 0.00 O ATOM 862 OE2 GLU A 58 5.973 -0.125 9.779 1.00 0.00 O ATOM 0 H GLU A 58 7.935 -1.870 5.418 1.00 0.00 H new ATOM 0 HA GLU A 58 9.120 -1.128 7.954 1.00 0.00 H new ATOM 0 HB2 GLU A 58 7.354 -3.393 6.975 1.00 0.00 H new ATOM 0 HB3 GLU A 58 7.967 -3.328 8.615 1.00 0.00 H new ATOM 0 HG2 GLU A 58 6.296 -1.110 7.331 1.00 0.00 H new ATOM 0 HG3 GLU A 58 5.625 -2.385 8.328 1.00 0.00 H new ATOM 869 N THR A 59 10.779 -3.018 8.396 1.00 0.00 N ATOM 870 CA THR A 59 11.942 -3.896 8.476 1.00 0.00 C ATOM 871 C THR A 59 11.480 -5.357 8.519 1.00 0.00 C ATOM 872 O THR A 59 10.331 -5.677 8.803 1.00 0.00 O ATOM 873 CB THR A 59 12.805 -3.558 9.713 1.00 0.00 C ATOM 874 OG1 THR A 59 14.013 -4.300 9.737 1.00 0.00 O ATOM 875 CG2 THR A 59 12.057 -3.673 11.053 1.00 0.00 C ATOM 0 H THR A 59 10.516 -2.550 9.263 1.00 0.00 H new ATOM 0 HA THR A 59 12.560 -3.744 7.591 1.00 0.00 H new ATOM 0 HB THR A 59 13.054 -2.503 9.600 1.00 0.00 H new ATOM 0 HG1 THR A 59 13.827 -5.219 10.022 1.00 0.00 H new ATOM 0 HG21 THR A 59 12.733 -3.420 11.870 1.00 0.00 H new ATOM 0 HG22 THR A 59 11.210 -2.987 11.057 1.00 0.00 H new ATOM 0 HG23 THR A 59 11.698 -4.694 11.183 1.00 0.00 H new ATOM 883 N ALA A 60 12.496 -6.187 8.253 1.00 0.00 N ATOM 884 CA ALA A 60 12.413 -7.630 8.366 1.00 0.00 C ATOM 885 C ALA A 60 13.371 -8.027 9.509 1.00 0.00 C ATOM 886 O ALA A 60 13.523 -9.220 9.766 1.00 0.00 O ATOM 887 CB ALA A 60 12.824 -8.272 7.035 1.00 0.00 C ATOM 888 OXT ALA A 60 13.957 -7.131 10.127 1.00 0.00 O ATOM 0 H ALA A 60 13.412 -5.858 7.948 1.00 0.00 H new ATOM 0 HA ALA A 60 11.401 -7.972 8.585 1.00 0.00 H new ATOM 0 HB1 ALA A 60 12.762 -9.357 7.120 1.00 0.00 H new ATOM 0 HB2 ALA A 60 12.155 -7.931 6.245 1.00 0.00 H new ATOM 0 HB3 ALA A 60 13.847 -7.985 6.793 1.00 0.00 H new TER 894 ALA A 60