USER MOD reduce.3.24.130724 H: found=0, std=0, add=463, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 461 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 NoAdj-H: A 30 HIS HD1 : A 30 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 37 SER OG : rot -130:sc= -0.169 USER MOD Set 1.2: A 56 TYR OH : rot 30:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 GLN : amide:sc= -4.41! C(o=-4.4!,f=-5.3!) USER MOD Single : A 47 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot -54:sc= 0.934 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.197 19.293 4.105 1.00 0.00 N ATOM 2 CA GLY A 1 -15.155 18.316 3.848 1.00 0.00 C ATOM 3 C GLY A 1 -15.042 17.285 4.953 1.00 0.00 C ATOM 4 O GLY A 1 -14.565 17.587 6.046 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.234 19.975 3.321 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.114 18.809 4.187 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.991 19.796 4.992 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.359 17.811 2.904 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.200 18.829 3.735 1.00 0.00 H new ATOM 8 N SER A 2 -15.482 16.063 4.668 1.00 0.00 N ATOM 9 CA SER A 2 -15.433 14.985 5.648 1.00 0.00 C ATOM 10 C SER A 2 -14.632 13.801 5.114 1.00 0.00 C ATOM 11 O SER A 2 -14.472 13.642 3.904 1.00 0.00 O ATOM 12 CB SER A 2 -16.848 14.535 6.014 1.00 0.00 C ATOM 13 OG SER A 2 -16.903 14.058 7.347 1.00 0.00 O ATOM 0 H SER A 2 -15.876 15.795 3.766 1.00 0.00 H new ATOM 0 HA SER A 2 -14.937 15.363 6.542 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.540 15.368 5.894 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.172 13.750 5.330 1.00 0.00 H new ATOM 0 HG SER A 2 -17.818 13.778 7.557 1.00 0.00 H new ATOM 19 N SER A 3 -14.132 12.973 6.026 1.00 0.00 N ATOM 20 CA SER A 3 -13.345 11.806 5.648 1.00 0.00 C ATOM 21 C SER A 3 -13.787 10.575 6.434 1.00 0.00 C ATOM 22 O SER A 3 -13.845 10.597 7.662 1.00 0.00 O ATOM 23 CB SER A 3 -11.857 12.069 5.885 1.00 0.00 C ATOM 24 OG SER A 3 -11.061 11.039 5.326 1.00 0.00 O ATOM 0 H SER A 3 -14.258 13.089 7.031 1.00 0.00 H new ATOM 0 HA SER A 3 -13.508 11.617 4.587 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.579 13.027 5.445 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.663 12.142 6.955 1.00 0.00 H new ATOM 0 HG SER A 3 -10.114 11.232 5.490 1.00 0.00 H new ATOM 30 N GLY A 4 -14.097 9.501 5.714 1.00 0.00 N ATOM 31 CA GLY A 4 -14.529 8.275 6.360 1.00 0.00 C ATOM 32 C GLY A 4 -14.870 7.184 5.364 1.00 0.00 C ATOM 33 O GLY A 4 -15.940 6.579 5.438 1.00 0.00 O ATOM 0 H GLY A 4 -14.057 9.458 4.696 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.742 7.922 7.026 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.401 8.482 6.980 1.00 0.00 H new ATOM 37 N SER A 5 -13.960 6.934 4.429 1.00 0.00 N ATOM 38 CA SER A 5 -14.172 5.912 3.410 1.00 0.00 C ATOM 39 C SER A 5 -12.960 4.992 3.302 1.00 0.00 C ATOM 40 O SER A 5 -11.833 5.397 3.589 1.00 0.00 O ATOM 41 CB SER A 5 -14.454 6.564 2.055 1.00 0.00 C ATOM 42 OG SER A 5 -15.541 7.469 2.141 1.00 0.00 O ATOM 0 H SER A 5 -13.069 7.425 4.355 1.00 0.00 H new ATOM 0 HA SER A 5 -15.035 5.314 3.704 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.565 7.091 1.709 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.676 5.794 1.316 1.00 0.00 H new ATOM 0 HG SER A 5 -15.700 7.874 1.263 1.00 0.00 H new ATOM 48 N SER A 6 -13.200 3.753 2.887 1.00 0.00 N ATOM 49 CA SER A 6 -12.129 2.773 2.744 1.00 0.00 C ATOM 50 C SER A 6 -11.704 2.641 1.285 1.00 0.00 C ATOM 51 O SER A 6 -11.061 1.666 0.900 1.00 0.00 O ATOM 52 CB SER A 6 -12.579 1.413 3.281 1.00 0.00 C ATOM 53 OG SER A 6 -11.480 0.678 3.792 1.00 0.00 O ATOM 0 H SER A 6 -14.127 3.403 2.644 1.00 0.00 H new ATOM 0 HA SER A 6 -11.273 3.120 3.323 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.322 1.556 4.066 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.062 0.846 2.485 1.00 0.00 H new ATOM 0 HG SER A 6 -11.794 -0.187 4.131 1.00 0.00 H new ATOM 59 N GLY A 7 -12.070 3.632 0.477 1.00 0.00 N ATOM 60 CA GLY A 7 -11.718 3.609 -0.931 1.00 0.00 C ATOM 61 C GLY A 7 -10.300 3.129 -1.167 1.00 0.00 C ATOM 62 O GLY A 7 -9.431 3.290 -0.309 1.00 0.00 O ATOM 0 H GLY A 7 -12.604 4.450 0.772 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.412 2.959 -1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.833 4.610 -1.347 1.00 0.00 H new ATOM 66 N CYS A 8 -10.063 2.536 -2.332 1.00 0.00 N ATOM 67 CA CYS A 8 -8.741 2.029 -2.679 1.00 0.00 C ATOM 68 C CYS A 8 -7.863 3.142 -3.244 1.00 0.00 C ATOM 69 O CYS A 8 -8.342 4.025 -3.954 1.00 0.00 O ATOM 70 CB CYS A 8 -8.858 0.891 -3.694 1.00 0.00 C ATOM 71 SG CYS A 8 -7.261 0.168 -4.188 1.00 0.00 S ATOM 0 H CYS A 8 -10.771 2.395 -3.053 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.275 1.649 -1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.485 0.106 -3.272 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.367 1.263 -4.583 1.00 0.00 H new ATOM 76 N GLY A 9 -6.573 3.091 -2.924 1.00 0.00 N ATOM 77 CA GLY A 9 -5.648 4.099 -3.408 1.00 0.00 C ATOM 78 C GLY A 9 -5.060 3.745 -4.759 1.00 0.00 C ATOM 79 O GLY A 9 -4.638 4.624 -5.509 1.00 0.00 O ATOM 0 H GLY A 9 -6.152 2.370 -2.338 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.164 5.057 -3.479 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.841 4.224 -2.686 1.00 0.00 H new ATOM 83 N GLY A 10 -5.031 2.453 -5.071 1.00 0.00 N ATOM 84 CA GLY A 10 -4.487 2.008 -6.340 1.00 0.00 C ATOM 85 C GLY A 10 -5.450 2.220 -7.491 1.00 0.00 C ATOM 86 O GLY A 10 -5.140 2.930 -8.448 1.00 0.00 O ATOM 0 H GLY A 10 -5.375 1.706 -4.467 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.560 2.545 -6.542 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.234 0.950 -6.272 1.00 0.00 H new ATOM 90 N CYS A 11 -6.623 1.602 -7.400 1.00 0.00 N ATOM 91 CA CYS A 11 -7.635 1.725 -8.442 1.00 0.00 C ATOM 92 C CYS A 11 -8.653 2.806 -8.088 1.00 0.00 C ATOM 93 O CYS A 11 -8.968 3.668 -8.906 1.00 0.00 O ATOM 94 CB CYS A 11 -8.348 0.387 -8.650 1.00 0.00 C ATOM 95 SG CYS A 11 -8.958 -0.377 -7.112 1.00 0.00 S ATOM 0 H CYS A 11 -6.896 1.011 -6.615 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.135 2.011 -9.367 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.189 0.537 -9.327 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.663 -0.305 -9.140 1.00 0.00 H new ATOM 100 N GLY A 12 -9.163 2.752 -6.861 1.00 0.00 N ATOM 101 CA GLY A 12 -10.139 3.731 -6.420 1.00 0.00 C ATOM 102 C GLY A 12 -11.394 3.089 -5.862 1.00 0.00 C ATOM 103 O GLY A 12 -12.018 3.624 -4.948 1.00 0.00 O ATOM 0 H GLY A 12 -8.918 2.048 -6.165 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.691 4.368 -5.657 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.406 4.376 -7.257 1.00 0.00 H new ATOM 107 N GLU A 13 -11.764 1.938 -6.416 1.00 0.00 N ATOM 108 CA GLU A 13 -12.954 1.224 -5.969 1.00 0.00 C ATOM 109 C GLU A 13 -12.901 0.966 -4.466 1.00 0.00 C ATOM 110 O GLU A 13 -11.823 0.843 -3.884 1.00 0.00 O ATOM 111 CB GLU A 13 -13.093 -0.101 -6.721 1.00 0.00 C ATOM 112 CG GLU A 13 -13.075 0.052 -8.233 1.00 0.00 C ATOM 113 CD GLU A 13 -11.670 0.172 -8.790 1.00 0.00 C ATOM 114 OE1 GLU A 13 -11.012 -0.875 -8.967 1.00 0.00 O ATOM 115 OE2 GLU A 13 -11.228 1.311 -9.048 1.00 0.00 O ATOM 0 H GLU A 13 -11.257 1.481 -7.174 1.00 0.00 H new ATOM 0 HA GLU A 13 -13.822 1.847 -6.182 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.282 -0.766 -6.422 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -14.025 -0.582 -6.424 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -13.570 -0.806 -8.687 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -13.649 0.935 -8.512 1.00 0.00 H new ATOM 122 N ASP A 14 -14.072 0.885 -3.845 1.00 0.00 N ATOM 123 CA ASP A 14 -14.161 0.640 -2.410 1.00 0.00 C ATOM 124 C ASP A 14 -13.485 -0.677 -2.040 1.00 0.00 C ATOM 125 O ASP A 14 -13.628 -1.678 -2.742 1.00 0.00 O ATOM 126 CB ASP A 14 -15.624 0.620 -1.964 1.00 0.00 C ATOM 127 CG ASP A 14 -16.311 1.955 -2.171 1.00 0.00 C ATOM 128 OD1 ASP A 14 -15.952 2.664 -3.135 1.00 0.00 O ATOM 129 OD2 ASP A 14 -17.208 2.291 -1.370 1.00 0.00 O ATOM 0 H ASP A 14 -14.973 0.985 -4.312 1.00 0.00 H new ATOM 0 HA ASP A 14 -13.644 1.450 -1.896 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -16.159 -0.151 -2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -15.676 0.348 -0.910 1.00 0.00 H new ATOM 134 N VAL A 15 -12.748 -0.668 -0.934 1.00 0.00 N ATOM 135 CA VAL A 15 -12.050 -1.861 -0.471 1.00 0.00 C ATOM 136 C VAL A 15 -12.870 -2.605 0.577 1.00 0.00 C ATOM 137 O VAL A 15 -12.978 -2.166 1.723 1.00 0.00 O ATOM 138 CB VAL A 15 -10.673 -1.510 0.124 1.00 0.00 C ATOM 139 CG1 VAL A 15 -9.996 -2.756 0.674 1.00 0.00 C ATOM 140 CG2 VAL A 15 -9.798 -0.836 -0.922 1.00 0.00 C ATOM 0 H VAL A 15 -12.619 0.153 -0.342 1.00 0.00 H new ATOM 0 HA VAL A 15 -11.909 -2.503 -1.340 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.819 -0.811 0.948 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -9.025 -2.489 1.090 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.618 -3.193 1.455 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -9.860 -3.481 -0.129 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -8.829 -0.595 -0.485 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.657 -1.509 -1.767 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.280 0.080 -1.264 1.00 0.00 H new ATOM 150 N VAL A 16 -13.446 -3.735 0.178 1.00 0.00 N ATOM 151 CA VAL A 16 -14.255 -4.542 1.084 1.00 0.00 C ATOM 152 C VAL A 16 -14.213 -6.015 0.693 1.00 0.00 C ATOM 153 O VAL A 16 -14.286 -6.357 -0.487 1.00 0.00 O ATOM 154 CB VAL A 16 -15.720 -4.068 1.101 1.00 0.00 C ATOM 155 CG1 VAL A 16 -16.295 -4.060 -0.307 1.00 0.00 C ATOM 156 CG2 VAL A 16 -16.553 -4.946 2.021 1.00 0.00 C ATOM 0 H VAL A 16 -13.367 -4.112 -0.766 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.831 -4.421 2.081 1.00 0.00 H new ATOM 0 HB VAL A 16 -15.749 -3.048 1.485 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -17.331 -3.722 -0.275 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -15.712 -3.385 -0.934 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -16.254 -5.067 -0.722 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -17.585 -4.597 2.021 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -16.519 -5.977 1.669 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -16.153 -4.895 3.034 1.00 0.00 H new ATOM 166 N GLY A 17 -14.096 -6.884 1.692 1.00 0.00 N ATOM 167 CA GLY A 17 -14.047 -8.311 1.432 1.00 0.00 C ATOM 168 C GLY A 17 -13.525 -9.098 2.618 1.00 0.00 C ATOM 169 O GLY A 17 -12.395 -8.891 3.061 1.00 0.00 O ATOM 0 H GLY A 17 -14.034 -6.625 2.677 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -15.046 -8.665 1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -13.411 -8.498 0.567 1.00 0.00 H new ATOM 173 N ASP A 18 -14.350 -10.003 3.134 1.00 0.00 N ATOM 174 CA ASP A 18 -13.965 -10.824 4.276 1.00 0.00 C ATOM 175 C ASP A 18 -12.634 -11.523 4.020 1.00 0.00 C ATOM 176 O ASP A 18 -12.573 -12.520 3.301 1.00 0.00 O ATOM 177 CB ASP A 18 -15.050 -11.860 4.575 1.00 0.00 C ATOM 178 CG ASP A 18 -14.571 -12.945 5.519 1.00 0.00 C ATOM 179 OD1 ASP A 18 -13.861 -12.613 6.492 1.00 0.00 O ATOM 180 OD2 ASP A 18 -14.904 -14.126 5.285 1.00 0.00 O ATOM 0 H ASP A 18 -15.289 -10.186 2.780 1.00 0.00 H new ATOM 0 HA ASP A 18 -13.850 -10.169 5.140 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -15.915 -11.360 5.010 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -15.381 -12.315 3.641 1.00 0.00 H new ATOM 185 N GLY A 19 -11.568 -10.992 4.612 1.00 0.00 N ATOM 186 CA GLY A 19 -10.252 -11.577 4.434 1.00 0.00 C ATOM 187 C GLY A 19 -9.430 -10.848 3.390 1.00 0.00 C ATOM 188 O GLY A 19 -8.709 -11.472 2.612 1.00 0.00 O ATOM 0 H GLY A 19 -11.593 -10.167 5.212 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.720 -11.563 5.385 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.359 -12.622 4.143 1.00 0.00 H new ATOM 192 N ALA A 20 -9.540 -9.524 3.371 1.00 0.00 N ATOM 193 CA ALA A 20 -8.800 -8.710 2.414 1.00 0.00 C ATOM 194 C ALA A 20 -8.650 -7.277 2.914 1.00 0.00 C ATOM 195 O ALA A 20 -9.188 -6.913 3.959 1.00 0.00 O ATOM 196 CB ALA A 20 -9.492 -8.729 1.059 1.00 0.00 C ATOM 0 H ALA A 20 -10.134 -8.992 4.007 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.802 -9.136 2.306 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.929 -8.117 0.354 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.542 -9.754 0.691 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.501 -8.330 1.160 1.00 0.00 H new ATOM 202 N GLY A 21 -7.914 -6.466 2.159 1.00 0.00 N ATOM 203 CA GLY A 21 -7.706 -5.082 2.543 1.00 0.00 C ATOM 204 C GLY A 21 -6.307 -4.831 3.070 1.00 0.00 C ATOM 205 O GLY A 21 -6.036 -5.034 4.254 1.00 0.00 O ATOM 0 H GLY A 21 -7.459 -6.743 1.289 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.888 -4.438 1.683 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.433 -4.807 3.307 1.00 0.00 H new ATOM 209 N VAL A 22 -5.414 -4.389 2.189 1.00 0.00 N ATOM 210 CA VAL A 22 -4.036 -4.110 2.572 1.00 0.00 C ATOM 211 C VAL A 22 -3.858 -2.646 2.961 1.00 0.00 C ATOM 212 O VAL A 22 -3.921 -1.756 2.113 1.00 0.00 O ATOM 213 CB VAL A 22 -3.057 -4.449 1.433 1.00 0.00 C ATOM 214 CG1 VAL A 22 -1.630 -4.111 1.836 1.00 0.00 C ATOM 215 CG2 VAL A 22 -3.177 -5.916 1.046 1.00 0.00 C ATOM 0 H VAL A 22 -5.621 -4.217 1.205 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.814 -4.741 3.432 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.316 -3.845 0.564 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.953 -4.358 1.018 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -1.557 -3.047 2.059 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.356 -4.686 2.720 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.478 -6.138 0.240 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.945 -6.540 1.909 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.194 -6.122 0.712 1.00 0.00 H new ATOM 225 N VAL A 23 -3.636 -2.404 4.249 1.00 0.00 N ATOM 226 CA VAL A 23 -3.448 -1.048 4.751 1.00 0.00 C ATOM 227 C VAL A 23 -1.967 -0.696 4.840 1.00 0.00 C ATOM 228 O VAL A 23 -1.199 -1.371 5.524 1.00 0.00 O ATOM 229 CB VAL A 23 -4.092 -0.869 6.138 1.00 0.00 C ATOM 230 CG1 VAL A 23 -3.847 0.537 6.663 1.00 0.00 C ATOM 231 CG2 VAL A 23 -5.581 -1.172 6.078 1.00 0.00 C ATOM 0 H VAL A 23 -3.582 -3.130 4.964 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.936 -0.377 4.044 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.629 -1.575 6.828 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.309 0.645 7.644 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.774 0.713 6.746 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.281 1.263 5.976 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.019 -1.040 7.067 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.062 -0.493 5.374 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.730 -2.200 5.749 1.00 0.00 H new ATOM 241 N ALA A 24 -1.574 0.366 4.145 1.00 0.00 N ATOM 242 CA ALA A 24 -0.186 0.810 4.147 1.00 0.00 C ATOM 243 C ALA A 24 -0.084 2.295 3.816 1.00 0.00 C ATOM 244 O ALA A 24 -0.734 2.781 2.889 1.00 0.00 O ATOM 245 CB ALA A 24 0.632 -0.011 3.161 1.00 0.00 C ATOM 0 H ALA A 24 -2.198 0.935 3.573 1.00 0.00 H new ATOM 0 HA ALA A 24 0.216 0.660 5.149 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.667 0.331 3.173 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.595 -1.063 3.444 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.221 0.110 2.159 1.00 0.00 H new ATOM 251 N LEU A 25 0.734 3.011 4.579 1.00 0.00 N ATOM 252 CA LEU A 25 0.921 4.442 4.366 1.00 0.00 C ATOM 253 C LEU A 25 -0.386 5.199 4.577 1.00 0.00 C ATOM 254 O LEU A 25 -0.719 6.107 3.815 1.00 0.00 O ATOM 255 CB LEU A 25 1.453 4.704 2.956 1.00 0.00 C ATOM 256 CG LEU A 25 2.634 3.839 2.514 1.00 0.00 C ATOM 257 CD1 LEU A 25 2.760 3.842 0.998 1.00 0.00 C ATOM 258 CD2 LEU A 25 3.924 4.327 3.158 1.00 0.00 C ATOM 0 H LEU A 25 1.278 2.625 5.350 1.00 0.00 H new ATOM 0 HA LEU A 25 1.649 4.800 5.094 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.637 4.559 2.248 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.750 5.751 2.890 1.00 0.00 H new ATOM 0 HG LEU A 25 2.452 2.816 2.842 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.606 3.221 0.702 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.846 3.445 0.556 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.919 4.862 0.648 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.753 3.700 2.832 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.111 5.359 2.861 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.832 4.272 4.243 1.00 0.00 H new ATOM 270 N ASP A 26 -1.122 4.821 5.617 1.00 0.00 N ATOM 271 CA ASP A 26 -2.392 5.466 5.930 1.00 0.00 C ATOM 272 C ASP A 26 -3.357 5.366 4.754 1.00 0.00 C ATOM 273 O ASP A 26 -4.179 6.256 4.534 1.00 0.00 O ATOM 274 CB ASP A 26 -2.165 6.934 6.296 1.00 0.00 C ATOM 275 CG ASP A 26 -1.938 7.132 7.782 1.00 0.00 C ATOM 276 OD1 ASP A 26 -1.357 6.228 8.418 1.00 0.00 O ATOM 277 OD2 ASP A 26 -2.343 8.190 8.309 1.00 0.00 O ATOM 0 H ASP A 26 -0.861 4.071 6.257 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.833 4.950 6.783 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.304 7.313 5.746 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.028 7.521 5.982 1.00 0.00 H new ATOM 282 N ARG A 27 -3.252 4.276 4.000 1.00 0.00 N ATOM 283 CA ARG A 27 -4.114 4.060 2.844 1.00 0.00 C ATOM 284 C ARG A 27 -4.555 2.602 2.760 1.00 0.00 C ATOM 285 O ARG A 27 -4.153 1.772 3.575 1.00 0.00 O ATOM 286 CB ARG A 27 -3.389 4.460 1.558 1.00 0.00 C ATOM 287 CG ARG A 27 -3.511 5.938 1.224 1.00 0.00 C ATOM 288 CD ARG A 27 -4.723 6.214 0.349 1.00 0.00 C ATOM 289 NE ARG A 27 -4.691 7.557 -0.224 1.00 0.00 N ATOM 290 CZ ARG A 27 -5.103 8.642 0.422 1.00 0.00 C ATOM 291 NH1 ARG A 27 -5.577 8.542 1.656 1.00 0.00 N ATOM 292 NH2 ARG A 27 -5.042 9.829 -0.167 1.00 0.00 N ATOM 0 H ARG A 27 -2.578 3.529 4.169 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.000 4.684 2.962 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.334 4.203 1.651 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.788 3.875 0.729 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.587 6.515 2.146 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.608 6.272 0.713 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.765 5.478 -0.454 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.631 6.094 0.940 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.333 7.668 -1.172 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.626 7.631 2.111 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.893 9.377 2.150 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.679 9.909 -1.117 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.359 10.662 0.330 1.00 0.00 H new ATOM 306 N VAL A 28 -5.386 2.297 1.768 1.00 0.00 N ATOM 307 CA VAL A 28 -5.882 0.939 1.576 1.00 0.00 C ATOM 308 C VAL A 28 -5.842 0.542 0.105 1.00 0.00 C ATOM 309 O VAL A 28 -6.398 1.231 -0.751 1.00 0.00 O ATOM 310 CB VAL A 28 -7.323 0.789 2.098 1.00 0.00 C ATOM 311 CG1 VAL A 28 -7.817 -0.636 1.902 1.00 0.00 C ATOM 312 CG2 VAL A 28 -7.404 1.193 3.562 1.00 0.00 C ATOM 0 H VAL A 28 -5.730 2.972 1.085 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.227 0.279 2.145 1.00 0.00 H new ATOM 0 HB VAL A 28 -7.969 1.454 1.525 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -8.837 -0.722 2.277 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.798 -0.885 0.841 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.171 -1.323 2.448 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -8.429 1.081 3.914 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -6.746 0.556 4.152 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.095 2.233 3.670 1.00 0.00 H new ATOM 322 N PHE A 29 -5.180 -0.574 -0.183 1.00 0.00 N ATOM 323 CA PHE A 29 -5.067 -1.064 -1.552 1.00 0.00 C ATOM 324 C PHE A 29 -5.421 -2.546 -1.630 1.00 0.00 C ATOM 325 O PHE A 29 -5.013 -3.339 -0.781 1.00 0.00 O ATOM 326 CB PHE A 29 -3.649 -0.838 -2.081 1.00 0.00 C ATOM 327 CG PHE A 29 -3.117 0.538 -1.800 1.00 0.00 C ATOM 328 CD1 PHE A 29 -2.629 0.864 -0.545 1.00 0.00 C ATOM 329 CD2 PHE A 29 -3.104 1.506 -2.792 1.00 0.00 C ATOM 330 CE1 PHE A 29 -2.139 2.130 -0.285 1.00 0.00 C ATOM 331 CE2 PHE A 29 -2.616 2.774 -2.537 1.00 0.00 C ATOM 332 CZ PHE A 29 -2.132 3.086 -1.282 1.00 0.00 C ATOM 0 H PHE A 29 -4.714 -1.156 0.513 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.771 -0.507 -2.170 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.981 -1.575 -1.635 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.640 -1.010 -3.157 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.631 0.121 0.239 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.480 1.267 -3.776 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.762 2.372 0.698 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.613 3.520 -3.318 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.749 4.075 -1.080 1.00 0.00 H new ATOM 342 N HIS A 30 -6.183 -2.913 -2.656 1.00 0.00 N ATOM 343 CA HIS A 30 -6.592 -4.300 -2.846 1.00 0.00 C ATOM 344 C HIS A 30 -5.381 -5.228 -2.856 1.00 0.00 C ATOM 345 O HIS A 30 -4.327 -4.884 -3.392 1.00 0.00 O ATOM 346 CB HIS A 30 -7.373 -4.448 -4.152 1.00 0.00 C ATOM 347 CG HIS A 30 -8.734 -3.825 -4.110 1.00 0.00 C ATOM 348 ND1 HIS A 30 -9.211 -2.991 -5.100 1.00 0.00 N ATOM 349 CD2 HIS A 30 -9.723 -3.918 -3.191 1.00 0.00 C ATOM 350 CE1 HIS A 30 -10.433 -2.597 -4.791 1.00 0.00 C ATOM 351 NE2 HIS A 30 -10.768 -3.146 -3.637 1.00 0.00 N ATOM 0 H HIS A 30 -6.529 -2.270 -3.368 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.235 -4.581 -2.012 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.800 -3.996 -4.961 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.475 -5.508 -4.387 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.696 -4.492 -2.277 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -11.053 -1.938 -5.381 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -11.658 -3.018 -3.155 1.00 0.00 H new ATOM 359 N VAL A 31 -5.539 -6.405 -2.258 1.00 0.00 N ATOM 360 CA VAL A 31 -4.458 -7.382 -2.198 1.00 0.00 C ATOM 361 C VAL A 31 -3.665 -7.405 -3.500 1.00 0.00 C ATOM 362 O VAL A 31 -2.471 -7.702 -3.507 1.00 0.00 O ATOM 363 CB VAL A 31 -4.997 -8.797 -1.913 1.00 0.00 C ATOM 364 CG1 VAL A 31 -5.701 -8.838 -0.565 1.00 0.00 C ATOM 365 CG2 VAL A 31 -5.931 -9.246 -3.026 1.00 0.00 C ATOM 0 H VAL A 31 -6.404 -6.705 -1.809 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.802 -7.079 -1.382 1.00 0.00 H new ATOM 0 HB VAL A 31 -4.155 -9.488 -1.877 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -6.075 -9.845 -0.380 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.998 -8.562 0.221 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.535 -8.136 -0.569 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -6.302 -10.247 -2.808 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.771 -8.555 -3.097 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.390 -9.258 -3.972 1.00 0.00 H new ATOM 375 N GLY A 32 -4.338 -7.089 -4.602 1.00 0.00 N ATOM 376 CA GLY A 32 -3.680 -7.079 -5.896 1.00 0.00 C ATOM 377 C GLY A 32 -3.096 -5.723 -6.239 1.00 0.00 C ATOM 378 O GLY A 32 -1.941 -5.623 -6.655 1.00 0.00 O ATOM 0 H GLY A 32 -5.327 -6.840 -4.622 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.886 -7.825 -5.902 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.395 -7.368 -6.666 1.00 0.00 H new ATOM 382 N CYS A 33 -3.895 -4.676 -6.066 1.00 0.00 N ATOM 383 CA CYS A 33 -3.453 -3.318 -6.362 1.00 0.00 C ATOM 384 C CYS A 33 -2.144 -3.004 -5.644 1.00 0.00 C ATOM 385 O CYS A 33 -1.244 -2.384 -6.212 1.00 0.00 O ATOM 386 CB CYS A 33 -4.527 -2.309 -5.952 1.00 0.00 C ATOM 387 SG CYS A 33 -5.986 -2.291 -7.042 1.00 0.00 S ATOM 0 H CYS A 33 -4.853 -4.742 -5.722 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.285 -3.243 -7.436 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.850 -2.531 -4.935 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.086 -1.312 -5.936 1.00 0.00 H new ATOM 392 N PHE A 34 -2.043 -3.437 -4.391 1.00 0.00 N ATOM 393 CA PHE A 34 -0.845 -3.202 -3.595 1.00 0.00 C ATOM 394 C PHE A 34 0.381 -3.818 -4.262 1.00 0.00 C ATOM 395 O PHE A 34 0.565 -5.035 -4.245 1.00 0.00 O ATOM 396 CB PHE A 34 -1.019 -3.780 -2.189 1.00 0.00 C ATOM 397 CG PHE A 34 -0.097 -3.172 -1.172 1.00 0.00 C ATOM 398 CD1 PHE A 34 -0.124 -1.810 -0.919 1.00 0.00 C ATOM 399 CD2 PHE A 34 0.798 -3.962 -0.469 1.00 0.00 C ATOM 400 CE1 PHE A 34 0.723 -1.247 0.017 1.00 0.00 C ATOM 401 CE2 PHE A 34 1.648 -3.405 0.469 1.00 0.00 C ATOM 402 CZ PHE A 34 1.611 -2.046 0.711 1.00 0.00 C ATOM 0 H PHE A 34 -2.777 -3.953 -3.906 1.00 0.00 H new ATOM 0 HA PHE A 34 -0.694 -2.125 -3.521 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -2.050 -3.630 -1.868 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -0.849 -4.856 -2.224 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -0.815 -1.181 -1.460 1.00 0.00 H new ATOM 0 HD2 PHE A 34 0.832 -5.025 -0.656 1.00 0.00 H new ATOM 0 HE1 PHE A 34 0.691 -0.184 0.206 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.340 -4.032 1.012 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.275 -1.608 1.442 1.00 0.00 H new ATOM 412 N VAL A 35 1.217 -2.968 -4.850 1.00 0.00 N ATOM 413 CA VAL A 35 2.426 -3.428 -5.523 1.00 0.00 C ATOM 414 C VAL A 35 3.505 -2.351 -5.512 1.00 0.00 C ATOM 415 O VAL A 35 3.249 -1.204 -5.143 1.00 0.00 O ATOM 416 CB VAL A 35 2.138 -3.834 -6.981 1.00 0.00 C ATOM 417 CG1 VAL A 35 1.020 -4.865 -7.037 1.00 0.00 C ATOM 418 CG2 VAL A 35 1.788 -2.611 -7.815 1.00 0.00 C ATOM 0 H VAL A 35 1.079 -1.958 -4.874 1.00 0.00 H new ATOM 0 HA VAL A 35 2.781 -4.300 -4.974 1.00 0.00 H new ATOM 0 HB VAL A 35 3.038 -4.285 -7.399 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.830 -5.140 -8.075 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.314 -5.751 -6.475 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.114 -4.443 -6.602 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.588 -2.916 -8.842 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.903 -2.129 -7.400 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.623 -1.910 -7.801 1.00 0.00 H new ATOM 428 N CYS A 36 4.713 -2.727 -5.918 1.00 0.00 N ATOM 429 CA CYS A 36 5.833 -1.794 -5.955 1.00 0.00 C ATOM 430 C CYS A 36 5.538 -0.628 -6.894 1.00 0.00 C ATOM 431 O CYS A 36 4.565 -0.654 -7.647 1.00 0.00 O ATOM 432 CB CYS A 36 7.108 -2.512 -6.401 1.00 0.00 C ATOM 433 SG CYS A 36 8.640 -1.590 -6.056 1.00 0.00 S ATOM 0 H CYS A 36 4.942 -3.672 -6.226 1.00 0.00 H new ATOM 0 HA CYS A 36 5.979 -1.400 -4.949 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.160 -3.480 -5.904 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.047 -2.706 -7.472 1.00 0.00 H new ATOM 438 N SER A 37 6.386 0.395 -6.843 1.00 0.00 N ATOM 439 CA SER A 37 6.216 1.572 -7.686 1.00 0.00 C ATOM 440 C SER A 37 7.212 1.562 -8.842 1.00 0.00 C ATOM 441 O SER A 37 7.017 2.239 -9.852 1.00 0.00 O ATOM 442 CB SER A 37 6.389 2.847 -6.859 1.00 0.00 C ATOM 443 OG SER A 37 6.559 3.979 -7.695 1.00 0.00 O ATOM 0 H SER A 37 7.198 0.432 -6.226 1.00 0.00 H new ATOM 0 HA SER A 37 5.208 1.550 -8.099 1.00 0.00 H new ATOM 0 HB2 SER A 37 5.518 2.991 -6.220 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.252 2.743 -6.202 1.00 0.00 H new ATOM 0 HG SER A 37 7.342 4.489 -7.400 1.00 0.00 H new ATOM 449 N THR A 38 8.282 0.788 -8.686 1.00 0.00 N ATOM 450 CA THR A 38 9.310 0.690 -9.714 1.00 0.00 C ATOM 451 C THR A 38 9.107 -0.550 -10.578 1.00 0.00 C ATOM 452 O THR A 38 9.000 -0.455 -11.801 1.00 0.00 O ATOM 453 CB THR A 38 10.720 0.645 -9.095 1.00 0.00 C ATOM 454 OG1 THR A 38 10.991 1.869 -8.403 1.00 0.00 O ATOM 455 CG2 THR A 38 11.775 0.420 -10.168 1.00 0.00 C ATOM 0 H THR A 38 8.459 0.220 -7.857 1.00 0.00 H new ATOM 0 HA THR A 38 9.222 1.581 -10.336 1.00 0.00 H new ATOM 0 HB THR A 38 10.757 -0.186 -8.391 1.00 0.00 H new ATOM 0 HG1 THR A 38 11.888 1.831 -8.011 1.00 0.00 H new ATOM 0 HG21 THR A 38 12.762 0.392 -9.707 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.584 -0.526 -10.674 1.00 0.00 H new ATOM 0 HG23 THR A 38 11.736 1.233 -10.893 1.00 0.00 H new ATOM 463 N CYS A 39 9.053 -1.711 -9.935 1.00 0.00 N ATOM 464 CA CYS A 39 8.862 -2.970 -10.644 1.00 0.00 C ATOM 465 C CYS A 39 7.396 -3.392 -10.618 1.00 0.00 C ATOM 466 O CYS A 39 6.987 -4.301 -11.342 1.00 0.00 O ATOM 467 CB CYS A 39 9.731 -4.066 -10.023 1.00 0.00 C ATOM 468 SG CYS A 39 9.067 -4.752 -8.472 1.00 0.00 S ATOM 0 H CYS A 39 9.139 -1.806 -8.923 1.00 0.00 H new ATOM 0 HA CYS A 39 9.161 -2.823 -11.682 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.848 -4.875 -10.745 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.725 -3.662 -9.833 1.00 0.00 H new ATOM 473 N ARG A 40 6.609 -2.727 -9.779 1.00 0.00 N ATOM 474 CA ARG A 40 5.189 -3.033 -9.657 1.00 0.00 C ATOM 475 C ARG A 40 4.975 -4.515 -9.366 1.00 0.00 C ATOM 476 O ARG A 40 4.131 -5.164 -9.982 1.00 0.00 O ATOM 477 CB ARG A 40 4.449 -2.643 -10.938 1.00 0.00 C ATOM 478 CG ARG A 40 4.810 -1.258 -11.452 1.00 0.00 C ATOM 479 CD ARG A 40 3.953 -0.183 -10.801 1.00 0.00 C ATOM 480 NE ARG A 40 2.589 -0.179 -11.323 1.00 0.00 N ATOM 481 CZ ARG A 40 1.547 0.295 -10.650 1.00 0.00 C ATOM 482 NH1 ARG A 40 1.711 0.801 -9.436 1.00 0.00 N ATOM 483 NH2 ARG A 40 0.336 0.264 -11.192 1.00 0.00 N ATOM 0 H ARG A 40 6.931 -1.972 -9.173 1.00 0.00 H new ATOM 0 HA ARG A 40 4.789 -2.455 -8.824 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.669 -3.378 -11.713 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.375 -2.685 -10.755 1.00 0.00 H new ATOM 0 HG2 ARG A 40 5.862 -1.057 -11.252 1.00 0.00 H new ATOM 0 HG3 ARG A 40 4.679 -1.224 -12.534 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.928 -0.343 -9.723 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.408 0.793 -10.968 1.00 0.00 H new ATOM 0 HE ARG A 40 2.428 -0.561 -12.255 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.640 0.827 -9.016 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.908 1.164 -8.922 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.205 -0.124 -12.126 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.464 0.628 -10.674 1.00 0.00 H new ATOM 497 N ALA A 41 5.747 -5.044 -8.421 1.00 0.00 N ATOM 498 CA ALA A 41 5.641 -6.449 -8.047 1.00 0.00 C ATOM 499 C ALA A 41 4.673 -6.636 -6.884 1.00 0.00 C ATOM 500 O ALA A 41 4.459 -5.721 -6.090 1.00 0.00 O ATOM 501 CB ALA A 41 7.012 -7.004 -7.689 1.00 0.00 C ATOM 0 H ALA A 41 6.452 -4.521 -7.901 1.00 0.00 H new ATOM 0 HA ALA A 41 5.250 -6.999 -8.903 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.918 -8.054 -7.412 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.677 -6.913 -8.548 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.424 -6.443 -6.851 1.00 0.00 H new ATOM 507 N GLN A 42 4.089 -7.827 -6.792 1.00 0.00 N ATOM 508 CA GLN A 42 3.142 -8.132 -5.726 1.00 0.00 C ATOM 509 C GLN A 42 3.808 -8.025 -4.358 1.00 0.00 C ATOM 510 O GLN A 42 4.783 -8.723 -4.074 1.00 0.00 O ATOM 511 CB GLN A 42 2.563 -9.535 -5.916 1.00 0.00 C ATOM 512 CG GLN A 42 1.336 -9.571 -6.814 1.00 0.00 C ATOM 513 CD GLN A 42 0.384 -10.695 -6.456 1.00 0.00 C ATOM 514 OE1 GLN A 42 0.707 -11.872 -6.617 1.00 0.00 O ATOM 515 NE2 GLN A 42 -0.798 -10.337 -5.967 1.00 0.00 N ATOM 0 H GLN A 42 4.255 -8.595 -7.442 1.00 0.00 H new ATOM 0 HA GLN A 42 2.333 -7.403 -5.774 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.332 -10.182 -6.339 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.302 -9.946 -4.941 1.00 0.00 H new ATOM 0 HG2 GLN A 42 0.811 -8.619 -6.743 1.00 0.00 H new ATOM 0 HG3 GLN A 42 1.652 -9.684 -7.851 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -1.024 -9.349 -5.850 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -1.480 -11.050 -5.708 1.00 0.00 H new ATOM 524 N LEU A 43 3.277 -7.147 -3.514 1.00 0.00 N ATOM 525 CA LEU A 43 3.821 -6.948 -2.175 1.00 0.00 C ATOM 526 C LEU A 43 2.895 -7.542 -1.118 1.00 0.00 C ATOM 527 O LEU A 43 2.990 -7.208 0.063 1.00 0.00 O ATOM 528 CB LEU A 43 4.031 -5.457 -1.905 1.00 0.00 C ATOM 529 CG LEU A 43 4.969 -4.727 -2.867 1.00 0.00 C ATOM 530 CD1 LEU A 43 4.961 -3.232 -2.588 1.00 0.00 C ATOM 531 CD2 LEU A 43 6.381 -5.284 -2.762 1.00 0.00 C ATOM 0 H LEU A 43 2.471 -6.562 -3.733 1.00 0.00 H new ATOM 0 HA LEU A 43 4.782 -7.460 -2.120 1.00 0.00 H new ATOM 0 HB2 LEU A 43 3.060 -4.963 -1.931 1.00 0.00 H new ATOM 0 HB3 LEU A 43 4.420 -5.343 -0.893 1.00 0.00 H new ATOM 0 HG LEU A 43 4.612 -4.888 -3.884 1.00 0.00 H new ATOM 0 HD11 LEU A 43 5.634 -2.729 -3.282 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.951 -2.843 -2.716 1.00 0.00 H new ATOM 0 HD13 LEU A 43 5.292 -3.051 -1.566 1.00 0.00 H new ATOM 0 HD21 LEU A 43 7.034 -4.752 -3.454 1.00 0.00 H new ATOM 0 HD22 LEU A 43 6.748 -5.155 -1.744 1.00 0.00 H new ATOM 0 HD23 LEU A 43 6.373 -6.345 -3.013 1.00 0.00 H new ATOM 543 N ARG A 44 2.002 -8.426 -1.551 1.00 0.00 N ATOM 544 CA ARG A 44 1.060 -9.067 -0.641 1.00 0.00 C ATOM 545 C ARG A 44 1.742 -10.178 0.153 1.00 0.00 C ATOM 546 O ARG A 44 2.327 -11.096 -0.421 1.00 0.00 O ATOM 547 CB ARG A 44 -0.127 -9.637 -1.421 1.00 0.00 C ATOM 548 CG ARG A 44 -1.334 -9.947 -0.551 1.00 0.00 C ATOM 549 CD ARG A 44 -2.132 -11.118 -1.102 1.00 0.00 C ATOM 550 NE ARG A 44 -3.103 -11.622 -0.135 1.00 0.00 N ATOM 551 CZ ARG A 44 -4.034 -12.523 -0.430 1.00 0.00 C ATOM 552 NH1 ARG A 44 -4.118 -13.017 -1.657 1.00 0.00 N ATOM 553 NH2 ARG A 44 -4.882 -12.932 0.505 1.00 0.00 N ATOM 0 H ARG A 44 1.911 -8.714 -2.525 1.00 0.00 H new ATOM 0 HA ARG A 44 0.698 -8.314 0.059 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -0.419 -8.925 -2.193 1.00 0.00 H new ATOM 0 HB3 ARG A 44 0.187 -10.548 -1.930 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.004 -10.175 0.463 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.974 -9.067 -0.488 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.651 -10.808 -2.009 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -1.450 -11.921 -1.383 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.065 -11.263 0.819 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -3.467 -12.706 -2.378 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.834 -13.709 -1.880 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.819 -12.555 1.451 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -5.597 -13.624 0.278 1.00 0.00 H new ATOM 567 N GLY A 45 1.661 -10.088 1.477 1.00 0.00 N ATOM 568 CA GLY A 45 2.275 -11.090 2.328 1.00 0.00 C ATOM 569 C GLY A 45 3.787 -11.087 2.230 1.00 0.00 C ATOM 570 O GLY A 45 4.401 -12.122 1.972 1.00 0.00 O ATOM 0 H GLY A 45 1.181 -9.339 1.975 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.981 -10.913 3.363 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.898 -12.075 2.054 1.00 0.00 H new ATOM 574 N GLN A 46 4.389 -9.920 2.435 1.00 0.00 N ATOM 575 CA GLN A 46 5.839 -9.786 2.366 1.00 0.00 C ATOM 576 C GLN A 46 6.290 -8.444 2.932 1.00 0.00 C ATOM 577 O GLN A 46 5.477 -7.545 3.148 1.00 0.00 O ATOM 578 CB GLN A 46 6.318 -9.930 0.920 1.00 0.00 C ATOM 579 CG GLN A 46 5.861 -8.798 0.013 1.00 0.00 C ATOM 580 CD GLN A 46 6.474 -8.876 -1.371 1.00 0.00 C ATOM 581 OE1 GLN A 46 6.034 -9.657 -2.215 1.00 0.00 O ATOM 582 NE2 GLN A 46 7.497 -8.064 -1.612 1.00 0.00 N ATOM 0 H GLN A 46 3.895 -9.054 2.650 1.00 0.00 H new ATOM 0 HA GLN A 46 6.280 -10.580 2.968 1.00 0.00 H new ATOM 0 HB2 GLN A 46 7.407 -9.976 0.909 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.955 -10.876 0.518 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.775 -8.822 -0.073 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.123 -7.843 0.469 1.00 0.00 H new ATOM 0 HE21 GLN A 46 7.829 -7.432 -0.883 1.00 0.00 H new ATOM 0 HE22 GLN A 46 7.950 -8.072 -2.526 1.00 0.00 H new ATOM 591 N HIS A 47 7.591 -8.315 3.171 1.00 0.00 N ATOM 592 CA HIS A 47 8.151 -7.081 3.713 1.00 0.00 C ATOM 593 C HIS A 47 8.428 -6.076 2.599 1.00 0.00 C ATOM 594 O HIS A 47 8.844 -6.449 1.502 1.00 0.00 O ATOM 595 CB HIS A 47 9.438 -7.375 4.483 1.00 0.00 C ATOM 596 CG HIS A 47 9.282 -8.436 5.529 1.00 0.00 C ATOM 597 ND1 HIS A 47 10.146 -9.504 5.653 1.00 0.00 N ATOM 598 CD2 HIS A 47 8.355 -8.589 6.503 1.00 0.00 C ATOM 599 CE1 HIS A 47 9.756 -10.268 6.657 1.00 0.00 C ATOM 600 NE2 HIS A 47 8.672 -9.735 7.191 1.00 0.00 N ATOM 0 H HIS A 47 8.278 -9.049 2.998 1.00 0.00 H new ATOM 0 HA HIS A 47 7.420 -6.648 4.396 1.00 0.00 H new ATOM 0 HB2 HIS A 47 10.211 -7.682 3.778 1.00 0.00 H new ATOM 0 HB3 HIS A 47 9.785 -6.457 4.957 1.00 0.00 H new ATOM 0 HD2 HIS A 47 7.521 -7.932 6.702 1.00 0.00 H new ATOM 0 HE1 HIS A 47 10.241 -11.175 6.986 1.00 0.00 H new ATOM 0 HE2 HIS A 47 8.155 -10.113 7.985 1.00 0.00 H new ATOM 609 N PHE A 48 8.195 -4.800 2.889 1.00 0.00 N ATOM 610 CA PHE A 48 8.418 -3.741 1.912 1.00 0.00 C ATOM 611 C PHE A 48 8.861 -2.452 2.598 1.00 0.00 C ATOM 612 O PHE A 48 8.860 -2.358 3.826 1.00 0.00 O ATOM 613 CB PHE A 48 7.145 -3.489 1.102 1.00 0.00 C ATOM 614 CG PHE A 48 5.894 -3.501 1.932 1.00 0.00 C ATOM 615 CD1 PHE A 48 5.345 -4.697 2.365 1.00 0.00 C ATOM 616 CD2 PHE A 48 5.266 -2.315 2.279 1.00 0.00 C ATOM 617 CE1 PHE A 48 4.194 -4.711 3.130 1.00 0.00 C ATOM 618 CE2 PHE A 48 4.115 -2.324 3.044 1.00 0.00 C ATOM 619 CZ PHE A 48 3.577 -3.523 3.469 1.00 0.00 C ATOM 0 H PHE A 48 7.852 -4.475 3.793 1.00 0.00 H new ATOM 0 HA PHE A 48 9.211 -4.064 1.238 1.00 0.00 H new ATOM 0 HB2 PHE A 48 7.229 -2.525 0.599 1.00 0.00 H new ATOM 0 HB3 PHE A 48 7.063 -4.248 0.324 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.822 -5.629 2.102 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.680 -1.374 1.948 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.777 -5.650 3.462 1.00 0.00 H new ATOM 0 HE2 PHE A 48 3.636 -1.393 3.310 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.676 -3.531 4.065 1.00 0.00 H new ATOM 629 N TYR A 49 9.240 -1.463 1.797 1.00 0.00 N ATOM 630 CA TYR A 49 9.689 -0.180 2.326 1.00 0.00 C ATOM 631 C TYR A 49 8.706 0.930 1.969 1.00 0.00 C ATOM 632 O TYR A 49 8.188 0.981 0.853 1.00 0.00 O ATOM 633 CB TYR A 49 11.078 0.160 1.786 1.00 0.00 C ATOM 634 CG TYR A 49 12.196 -0.587 2.477 1.00 0.00 C ATOM 635 CD1 TYR A 49 12.518 -1.889 2.110 1.00 0.00 C ATOM 636 CD2 TYR A 49 12.930 0.007 3.496 1.00 0.00 C ATOM 637 CE1 TYR A 49 13.539 -2.576 2.739 1.00 0.00 C ATOM 638 CE2 TYR A 49 13.953 -0.673 4.129 1.00 0.00 C ATOM 639 CZ TYR A 49 14.253 -1.964 3.748 1.00 0.00 C ATOM 640 OH TYR A 49 15.270 -2.644 4.377 1.00 0.00 O ATOM 0 H TYR A 49 9.245 -1.525 0.779 1.00 0.00 H new ATOM 0 HA TYR A 49 9.739 -0.261 3.412 1.00 0.00 H new ATOM 0 HB2 TYR A 49 11.108 -0.063 0.719 1.00 0.00 H new ATOM 0 HB3 TYR A 49 11.248 1.231 1.893 1.00 0.00 H new ATOM 0 HD1 TYR A 49 11.961 -2.371 1.320 1.00 0.00 H new ATOM 0 HD2 TYR A 49 12.697 1.017 3.799 1.00 0.00 H new ATOM 0 HE1 TYR A 49 13.777 -3.587 2.442 1.00 0.00 H new ATOM 0 HE2 TYR A 49 14.515 -0.196 4.918 1.00 0.00 H new ATOM 0 HH TYR A 49 15.672 -2.071 5.063 1.00 0.00 H new ATOM 650 N ALA A 50 8.453 1.819 2.924 1.00 0.00 N ATOM 651 CA ALA A 50 7.535 2.931 2.711 1.00 0.00 C ATOM 652 C ALA A 50 8.293 4.241 2.528 1.00 0.00 C ATOM 653 O ALA A 50 8.894 4.759 3.469 1.00 0.00 O ATOM 654 CB ALA A 50 6.560 3.041 3.874 1.00 0.00 C ATOM 0 H ALA A 50 8.872 1.790 3.854 1.00 0.00 H new ATOM 0 HA ALA A 50 6.973 2.736 1.798 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.881 3.876 3.701 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.987 2.118 3.957 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.113 3.209 4.798 1.00 0.00 H new ATOM 660 N VAL A 51 8.261 4.773 1.310 1.00 0.00 N ATOM 661 CA VAL A 51 8.945 6.023 1.003 1.00 0.00 C ATOM 662 C VAL A 51 8.074 6.929 0.140 1.00 0.00 C ATOM 663 O VAL A 51 7.340 6.457 -0.727 1.00 0.00 O ATOM 664 CB VAL A 51 10.280 5.770 0.277 1.00 0.00 C ATOM 665 CG1 VAL A 51 11.064 7.066 0.134 1.00 0.00 C ATOM 666 CG2 VAL A 51 11.097 4.722 1.017 1.00 0.00 C ATOM 0 H VAL A 51 7.768 4.357 0.520 1.00 0.00 H new ATOM 0 HA VAL A 51 9.145 6.515 1.955 1.00 0.00 H new ATOM 0 HB VAL A 51 10.065 5.392 -0.722 1.00 0.00 H new ATOM 0 HG11 VAL A 51 12.004 6.868 -0.381 1.00 0.00 H new ATOM 0 HG12 VAL A 51 10.479 7.783 -0.442 1.00 0.00 H new ATOM 0 HG13 VAL A 51 11.271 7.477 1.122 1.00 0.00 H new ATOM 0 HG21 VAL A 51 12.037 4.555 0.491 1.00 0.00 H new ATOM 0 HG22 VAL A 51 11.304 5.070 2.029 1.00 0.00 H new ATOM 0 HG23 VAL A 51 10.536 3.789 1.062 1.00 0.00 H new ATOM 676 N GLU A 52 8.161 8.233 0.384 1.00 0.00 N ATOM 677 CA GLU A 52 7.380 9.205 -0.372 1.00 0.00 C ATOM 678 C GLU A 52 5.933 8.742 -0.521 1.00 0.00 C ATOM 679 O GLU A 52 5.305 8.959 -1.557 1.00 0.00 O ATOM 680 CB GLU A 52 8.000 9.429 -1.752 1.00 0.00 C ATOM 681 CG GLU A 52 8.699 8.201 -2.312 1.00 0.00 C ATOM 682 CD GLU A 52 9.484 8.501 -3.574 1.00 0.00 C ATOM 683 OE1 GLU A 52 8.850 8.744 -4.623 1.00 0.00 O ATOM 684 OE2 GLU A 52 10.731 8.492 -3.514 1.00 0.00 O ATOM 0 H GLU A 52 8.764 8.640 1.099 1.00 0.00 H new ATOM 0 HA GLU A 52 7.388 10.146 0.178 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.219 9.740 -2.446 1.00 0.00 H new ATOM 0 HB3 GLU A 52 8.716 10.248 -1.691 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.373 7.795 -1.557 1.00 0.00 H new ATOM 0 HG3 GLU A 52 7.958 7.431 -2.524 1.00 0.00 H new ATOM 691 N ARG A 53 5.412 8.102 0.521 1.00 0.00 N ATOM 692 CA ARG A 53 4.041 7.607 0.506 1.00 0.00 C ATOM 693 C ARG A 53 3.858 6.548 -0.578 1.00 0.00 C ATOM 694 O ARG A 53 2.797 6.456 -1.196 1.00 0.00 O ATOM 695 CB ARG A 53 3.062 8.760 0.279 1.00 0.00 C ATOM 696 CG ARG A 53 3.137 9.841 1.344 1.00 0.00 C ATOM 697 CD ARG A 53 2.037 10.876 1.166 1.00 0.00 C ATOM 698 NE ARG A 53 0.729 10.359 1.559 1.00 0.00 N ATOM 699 CZ ARG A 53 -0.418 10.809 1.064 1.00 0.00 C ATOM 700 NH1 ARG A 53 -0.419 11.780 0.161 1.00 0.00 N ATOM 701 NH2 ARG A 53 -1.568 10.288 1.472 1.00 0.00 N ATOM 0 H ARG A 53 5.919 7.914 1.386 1.00 0.00 H new ATOM 0 HA ARG A 53 3.835 7.151 1.474 1.00 0.00 H new ATOM 0 HB2 ARG A 53 3.260 9.207 -0.695 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.047 8.363 0.247 1.00 0.00 H new ATOM 0 HG2 ARG A 53 3.054 9.387 2.331 1.00 0.00 H new ATOM 0 HG3 ARG A 53 4.110 10.331 1.299 1.00 0.00 H new ATOM 0 HD2 ARG A 53 2.271 11.759 1.760 1.00 0.00 H new ATOM 0 HD3 ARG A 53 2.003 11.193 0.124 1.00 0.00 H new ATOM 0 HE ARG A 53 0.695 9.611 2.252 1.00 0.00 H new ATOM 0 HH11 ARG A 53 0.463 12.183 -0.155 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.302 12.124 -0.217 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -1.572 9.541 2.167 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -2.448 10.634 1.091 1.00 0.00 H new ATOM 715 N ARG A 54 4.898 5.753 -0.804 1.00 0.00 N ATOM 716 CA ARG A 54 4.852 4.703 -1.814 1.00 0.00 C ATOM 717 C ARG A 54 5.345 3.377 -1.243 1.00 0.00 C ATOM 718 O ARG A 54 5.807 3.314 -0.104 1.00 0.00 O ATOM 719 CB ARG A 54 5.700 5.095 -3.026 1.00 0.00 C ATOM 720 CG ARG A 54 4.972 5.992 -4.014 1.00 0.00 C ATOM 721 CD ARG A 54 5.699 6.056 -5.348 1.00 0.00 C ATOM 722 NE ARG A 54 4.826 6.515 -6.426 1.00 0.00 N ATOM 723 CZ ARG A 54 5.269 7.107 -7.529 1.00 0.00 C ATOM 724 NH1 ARG A 54 6.568 7.311 -7.700 1.00 0.00 N ATOM 725 NH2 ARG A 54 4.412 7.496 -8.465 1.00 0.00 N ATOM 0 H ARG A 54 5.783 5.816 -0.301 1.00 0.00 H new ATOM 0 HA ARG A 54 3.815 4.581 -2.128 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.599 5.604 -2.680 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.024 4.190 -3.540 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.959 5.619 -4.168 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.883 6.996 -3.598 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.554 6.727 -5.263 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.092 5.069 -5.595 1.00 0.00 H new ATOM 0 HE ARG A 54 3.821 6.373 -6.326 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.230 7.013 -6.983 1.00 0.00 H new ATOM 0 HH12 ARG A 54 6.905 7.766 -8.548 1.00 0.00 H new ATOM 0 HH21 ARG A 54 3.412 7.340 -8.337 1.00 0.00 H new ATOM 0 HH22 ARG A 54 4.753 7.951 -9.312 1.00 0.00 H new ATOM 739 N ALA A 55 5.242 2.320 -2.041 1.00 0.00 N ATOM 740 CA ALA A 55 5.679 0.996 -1.616 1.00 0.00 C ATOM 741 C ALA A 55 6.794 0.471 -2.513 1.00 0.00 C ATOM 742 O ALA A 55 6.643 0.401 -3.733 1.00 0.00 O ATOM 743 CB ALA A 55 4.504 0.029 -1.611 1.00 0.00 C ATOM 0 H ALA A 55 4.860 2.355 -2.986 1.00 0.00 H new ATOM 0 HA ALA A 55 6.072 1.079 -0.603 1.00 0.00 H new ATOM 0 HB1 ALA A 55 4.845 -0.956 -1.292 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.739 0.389 -0.923 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.085 -0.040 -2.615 1.00 0.00 H new ATOM 749 N TYR A 56 7.915 0.103 -1.901 1.00 0.00 N ATOM 750 CA TYR A 56 9.058 -0.412 -2.646 1.00 0.00 C ATOM 751 C TYR A 56 9.521 -1.749 -2.075 1.00 0.00 C ATOM 752 O TYR A 56 9.753 -1.878 -0.873 1.00 0.00 O ATOM 753 CB TYR A 56 10.209 0.594 -2.615 1.00 0.00 C ATOM 754 CG TYR A 56 9.889 1.903 -3.301 1.00 0.00 C ATOM 755 CD1 TYR A 56 10.098 2.064 -4.665 1.00 0.00 C ATOM 756 CD2 TYR A 56 9.375 2.977 -2.585 1.00 0.00 C ATOM 757 CE1 TYR A 56 9.806 3.258 -5.296 1.00 0.00 C ATOM 758 CE2 TYR A 56 9.080 4.175 -3.208 1.00 0.00 C ATOM 759 CZ TYR A 56 9.297 4.310 -4.563 1.00 0.00 C ATOM 760 OH TYR A 56 9.005 5.501 -5.188 1.00 0.00 O ATOM 0 H TYR A 56 8.056 0.152 -0.892 1.00 0.00 H new ATOM 0 HA TYR A 56 8.747 -0.566 -3.679 1.00 0.00 H new ATOM 0 HB2 TYR A 56 10.478 0.794 -1.578 1.00 0.00 H new ATOM 0 HB3 TYR A 56 11.083 0.148 -3.091 1.00 0.00 H new ATOM 0 HD1 TYR A 56 10.495 1.242 -5.242 1.00 0.00 H new ATOM 0 HD2 TYR A 56 9.203 2.874 -1.524 1.00 0.00 H new ATOM 0 HE1 TYR A 56 9.975 3.367 -6.357 1.00 0.00 H new ATOM 0 HE2 TYR A 56 8.682 5.001 -2.637 1.00 0.00 H new ATOM 0 HH TYR A 56 8.751 5.328 -6.119 1.00 0.00 H new ATOM 770 N CYS A 57 9.654 -2.743 -2.947 1.00 0.00 N ATOM 771 CA CYS A 57 10.089 -4.071 -2.533 1.00 0.00 C ATOM 772 C CYS A 57 11.572 -4.070 -2.172 1.00 0.00 C ATOM 773 O CYS A 57 12.372 -3.375 -2.797 1.00 0.00 O ATOM 774 CB CYS A 57 9.826 -5.087 -3.647 1.00 0.00 C ATOM 775 SG CYS A 57 10.732 -4.751 -5.190 1.00 0.00 S ATOM 0 H CYS A 57 9.466 -2.653 -3.946 1.00 0.00 H new ATOM 0 HA CYS A 57 9.517 -4.354 -1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 57 10.096 -6.080 -3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.758 -5.105 -3.862 1.00 0.00 H new ATOM 780 N GLU A 58 11.929 -4.853 -1.159 1.00 0.00 N ATOM 781 CA GLU A 58 13.315 -4.941 -0.714 1.00 0.00 C ATOM 782 C GLU A 58 14.274 -4.810 -1.894 1.00 0.00 C ATOM 783 O GLU A 58 15.165 -3.961 -1.892 1.00 0.00 O ATOM 784 CB GLU A 58 13.558 -6.267 0.010 1.00 0.00 C ATOM 785 CG GLU A 58 15.014 -6.504 0.373 1.00 0.00 C ATOM 786 CD GLU A 58 15.800 -7.146 -0.754 1.00 0.00 C ATOM 787 OE1 GLU A 58 15.303 -8.133 -1.336 1.00 0.00 O ATOM 788 OE2 GLU A 58 16.911 -6.661 -1.055 1.00 0.00 O ATOM 0 H GLU A 58 11.278 -5.435 -0.631 1.00 0.00 H new ATOM 0 HA GLU A 58 13.501 -4.119 -0.023 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.957 -6.290 0.919 1.00 0.00 H new ATOM 0 HB3 GLU A 58 13.212 -7.085 -0.622 1.00 0.00 H new ATOM 0 HG2 GLU A 58 15.477 -5.554 0.639 1.00 0.00 H new ATOM 0 HG3 GLU A 58 15.065 -7.142 1.256 1.00 0.00 H new ATOM 795 N GLY A 59 14.085 -5.658 -2.900 1.00 0.00 N ATOM 796 CA GLY A 59 14.941 -5.621 -4.072 1.00 0.00 C ATOM 797 C GLY A 59 15.121 -4.217 -4.614 1.00 0.00 C ATOM 798 O GLY A 59 16.243 -3.715 -4.699 1.00 0.00 O ATOM 0 H GLY A 59 13.355 -6.370 -2.925 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.916 -6.037 -3.819 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.515 -6.255 -4.849 1.00 0.00 H new ATOM 802 N CYS A 60 14.015 -3.580 -4.984 1.00 0.00 N ATOM 803 CA CYS A 60 14.055 -2.226 -5.523 1.00 0.00 C ATOM 804 C CYS A 60 14.693 -1.263 -4.527 1.00 0.00 C ATOM 805 O CYS A 60 15.686 -0.603 -4.834 1.00 0.00 O ATOM 806 CB CYS A 60 12.643 -1.753 -5.875 1.00 0.00 C ATOM 807 SG CYS A 60 12.057 -2.312 -7.506 1.00 0.00 S ATOM 0 H CYS A 60 13.079 -3.980 -4.920 1.00 0.00 H new ATOM 0 HA CYS A 60 14.662 -2.239 -6.428 1.00 0.00 H new ATOM 0 HB2 CYS A 60 11.951 -2.108 -5.111 1.00 0.00 H new ATOM 0 HB3 CYS A 60 12.618 -0.664 -5.846 1.00 0.00 H new ATOM 812 N TYR A 61 14.116 -1.188 -3.333 1.00 0.00 N ATOM 813 CA TYR A 61 14.627 -0.304 -2.291 1.00 0.00 C ATOM 814 C TYR A 61 16.151 -0.344 -2.242 1.00 0.00 C ATOM 815 O TYR A 61 16.806 0.686 -2.085 1.00 0.00 O ATOM 816 CB TYR A 61 14.051 -0.699 -0.931 1.00 0.00 C ATOM 817 CG TYR A 61 14.543 0.164 0.209 1.00 0.00 C ATOM 818 CD1 TYR A 61 13.878 1.332 0.560 1.00 0.00 C ATOM 819 CD2 TYR A 61 15.675 -0.188 0.934 1.00 0.00 C ATOM 820 CE1 TYR A 61 14.324 2.124 1.600 1.00 0.00 C ATOM 821 CE2 TYR A 61 16.128 0.597 1.977 1.00 0.00 C ATOM 822 CZ TYR A 61 15.450 1.752 2.305 1.00 0.00 C ATOM 823 OH TYR A 61 15.899 2.538 3.342 1.00 0.00 O ATOM 0 H TYR A 61 13.294 -1.728 -3.062 1.00 0.00 H new ATOM 0 HA TYR A 61 14.316 0.713 -2.528 1.00 0.00 H new ATOM 0 HB2 TYR A 61 12.963 -0.641 -0.976 1.00 0.00 H new ATOM 0 HB3 TYR A 61 14.307 -1.738 -0.725 1.00 0.00 H new ATOM 0 HD1 TYR A 61 12.996 1.626 0.010 1.00 0.00 H new ATOM 0 HD2 TYR A 61 16.210 -1.091 0.678 1.00 0.00 H new ATOM 0 HE1 TYR A 61 13.795 3.029 1.860 1.00 0.00 H new ATOM 0 HE2 TYR A 61 17.008 0.308 2.532 1.00 0.00 H new ATOM 0 HH TYR A 61 16.701 2.135 3.734 1.00 0.00 H new ATOM 833 N VAL A 62 16.710 -1.543 -2.377 1.00 0.00 N ATOM 834 CA VAL A 62 18.157 -1.719 -2.349 1.00 0.00 C ATOM 835 C VAL A 62 18.791 -1.267 -3.661 1.00 0.00 C ATOM 836 O VAL A 62 19.849 -0.640 -3.666 1.00 0.00 O ATOM 837 CB VAL A 62 18.539 -3.188 -2.087 1.00 0.00 C ATOM 838 CG1 VAL A 62 20.047 -3.370 -2.163 1.00 0.00 C ATOM 839 CG2 VAL A 62 18.006 -3.643 -0.736 1.00 0.00 C ATOM 0 H VAL A 62 16.183 -2.406 -2.507 1.00 0.00 H new ATOM 0 HA VAL A 62 18.535 -1.102 -1.534 1.00 0.00 H new ATOM 0 HB VAL A 62 18.084 -3.807 -2.860 1.00 0.00 H new ATOM 0 HG11 VAL A 62 20.297 -4.414 -1.975 1.00 0.00 H new ATOM 0 HG12 VAL A 62 20.398 -3.085 -3.155 1.00 0.00 H new ATOM 0 HG13 VAL A 62 20.528 -2.741 -1.414 1.00 0.00 H new ATOM 0 HG21 VAL A 62 18.285 -4.683 -0.566 1.00 0.00 H new ATOM 0 HG22 VAL A 62 18.431 -3.020 0.051 1.00 0.00 H new ATOM 0 HG23 VAL A 62 16.920 -3.552 -0.724 1.00 0.00 H new ATOM 849 N ALA A 63 18.135 -1.591 -4.770 1.00 0.00 N ATOM 850 CA ALA A 63 18.633 -1.216 -6.088 1.00 0.00 C ATOM 851 C ALA A 63 18.787 0.296 -6.207 1.00 0.00 C ATOM 852 O ALA A 63 19.757 0.789 -6.784 1.00 0.00 O ATOM 853 CB ALA A 63 17.703 -1.741 -7.172 1.00 0.00 C ATOM 0 H ALA A 63 17.258 -2.112 -4.782 1.00 0.00 H new ATOM 0 HA ALA A 63 19.617 -1.666 -6.219 1.00 0.00 H new ATOM 0 HB1 ALA A 63 18.087 -1.454 -8.151 1.00 0.00 H new ATOM 0 HB2 ALA A 63 17.647 -2.828 -7.109 1.00 0.00 H new ATOM 0 HB3 ALA A 63 16.708 -1.318 -7.034 1.00 0.00 H new ATOM 859 N THR A 64 17.824 1.030 -5.658 1.00 0.00 N ATOM 860 CA THR A 64 17.852 2.486 -5.705 1.00 0.00 C ATOM 861 C THR A 64 19.123 3.032 -5.064 1.00 0.00 C ATOM 862 O THR A 64 19.810 3.874 -5.644 1.00 0.00 O ATOM 863 CB THR A 64 16.629 3.095 -4.992 1.00 0.00 C ATOM 864 OG1 THR A 64 16.639 2.732 -3.607 1.00 0.00 O ATOM 865 CG2 THR A 64 15.336 2.620 -5.637 1.00 0.00 C ATOM 0 H THR A 64 17.015 0.639 -5.175 1.00 0.00 H new ATOM 0 HA THR A 64 17.828 2.769 -6.757 1.00 0.00 H new ATOM 0 HB THR A 64 16.685 4.180 -5.083 1.00 0.00 H new ATOM 0 HG1 THR A 64 16.696 1.757 -3.525 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.486 3.063 -5.117 1.00 0.00 H new ATOM 0 HG22 THR A 64 15.319 2.923 -6.684 1.00 0.00 H new ATOM 0 HG23 THR A 64 15.275 1.534 -5.573 1.00 0.00 H new ATOM 873 N LEU A 65 19.431 2.548 -3.866 1.00 0.00 N ATOM 874 CA LEU A 65 20.621 2.988 -3.146 1.00 0.00 C ATOM 875 C LEU A 65 21.855 2.920 -4.041 1.00 0.00 C ATOM 876 O LEU A 65 22.614 3.884 -4.141 1.00 0.00 O ATOM 877 CB LEU A 65 20.834 2.127 -1.900 1.00 0.00 C ATOM 878 CG LEU A 65 19.700 2.140 -0.874 1.00 0.00 C ATOM 879 CD1 LEU A 65 19.887 1.023 0.142 1.00 0.00 C ATOM 880 CD2 LEU A 65 19.627 3.490 -0.177 1.00 0.00 C ATOM 0 H LEU A 65 18.873 1.851 -3.373 1.00 0.00 H new ATOM 0 HA LEU A 65 20.470 4.024 -2.843 1.00 0.00 H new ATOM 0 HB2 LEU A 65 20.998 1.097 -2.218 1.00 0.00 H new ATOM 0 HB3 LEU A 65 21.748 2.457 -1.406 1.00 0.00 H new ATOM 0 HG LEU A 65 18.759 1.973 -1.398 1.00 0.00 H new ATOM 0 HD11 LEU A 65 19.071 1.048 0.864 1.00 0.00 H new ATOM 0 HD12 LEU A 65 19.889 0.061 -0.371 1.00 0.00 H new ATOM 0 HD13 LEU A 65 20.835 1.159 0.662 1.00 0.00 H new ATOM 0 HD21 LEU A 65 18.814 3.481 0.550 1.00 0.00 H new ATOM 0 HD22 LEU A 65 20.569 3.687 0.335 1.00 0.00 H new ATOM 0 HD23 LEU A 65 19.445 4.271 -0.915 1.00 0.00 H new ATOM 892 N GLU A 66 22.046 1.777 -4.692 1.00 0.00 N ATOM 893 CA GLU A 66 23.187 1.585 -5.580 1.00 0.00 C ATOM 894 C GLU A 66 23.424 2.826 -6.436 1.00 0.00 C ATOM 895 O GLU A 66 24.562 3.256 -6.622 1.00 0.00 O ATOM 896 CB GLU A 66 22.963 0.367 -6.478 1.00 0.00 C ATOM 897 CG GLU A 66 23.495 -0.929 -5.890 1.00 0.00 C ATOM 898 CD GLU A 66 22.629 -1.456 -4.763 1.00 0.00 C ATOM 899 OE1 GLU A 66 21.456 -1.795 -5.025 1.00 0.00 O ATOM 900 OE2 GLU A 66 23.124 -1.531 -3.619 1.00 0.00 O ATOM 0 H GLU A 66 21.426 0.970 -4.621 1.00 0.00 H new ATOM 0 HA GLU A 66 24.070 1.415 -4.964 1.00 0.00 H new ATOM 0 HB2 GLU A 66 21.895 0.258 -6.669 1.00 0.00 H new ATOM 0 HB3 GLU A 66 23.442 0.543 -7.441 1.00 0.00 H new ATOM 0 HG2 GLU A 66 23.559 -1.681 -6.676 1.00 0.00 H new ATOM 0 HG3 GLU A 66 24.508 -0.767 -5.520 1.00 0.00 H new ATOM 907 N SER A 67 22.341 3.396 -6.954 1.00 0.00 N ATOM 908 CA SER A 67 22.431 4.585 -7.794 1.00 0.00 C ATOM 909 C SER A 67 22.615 5.838 -6.944 1.00 0.00 C ATOM 910 O SER A 67 22.219 5.876 -5.780 1.00 0.00 O ATOM 911 CB SER A 67 21.175 4.721 -8.658 1.00 0.00 C ATOM 912 OG SER A 67 21.296 3.972 -9.855 1.00 0.00 O ATOM 0 H SER A 67 21.391 3.054 -6.807 1.00 0.00 H new ATOM 0 HA SER A 67 23.300 4.476 -8.443 1.00 0.00 H new ATOM 0 HB2 SER A 67 20.305 4.379 -8.097 1.00 0.00 H new ATOM 0 HB3 SER A 67 21.007 5.771 -8.898 1.00 0.00 H new ATOM 0 HG SER A 67 20.480 4.074 -10.389 1.00 0.00 H new ATOM 918 N GLY A 68 23.219 6.864 -7.536 1.00 0.00 N ATOM 919 CA GLY A 68 23.447 8.105 -6.820 1.00 0.00 C ATOM 920 C GLY A 68 22.326 8.430 -5.852 1.00 0.00 C ATOM 921 O GLY A 68 21.167 8.074 -6.069 1.00 0.00 O ATOM 0 H GLY A 68 23.555 6.857 -8.499 1.00 0.00 H new ATOM 0 HA2 GLY A 68 24.387 8.038 -6.273 1.00 0.00 H new ATOM 0 HA3 GLY A 68 23.552 8.920 -7.536 1.00 0.00 H new ATOM 925 N PRO A 69 22.668 9.120 -4.754 1.00 0.00 N ATOM 926 CA PRO A 69 21.696 9.506 -3.727 1.00 0.00 C ATOM 927 C PRO A 69 20.728 10.577 -4.218 1.00 0.00 C ATOM 928 O PRO A 69 21.141 11.674 -4.596 1.00 0.00 O ATOM 929 CB PRO A 69 22.572 10.054 -2.598 1.00 0.00 C ATOM 930 CG PRO A 69 23.818 10.513 -3.273 1.00 0.00 C ATOM 931 CD PRO A 69 24.030 9.577 -4.431 1.00 0.00 C ATOM 0 HA PRO A 69 21.065 8.669 -3.428 1.00 0.00 H new ATOM 0 HB2 PRO A 69 22.079 10.875 -2.077 1.00 0.00 H new ATOM 0 HB3 PRO A 69 22.785 9.286 -1.854 1.00 0.00 H new ATOM 0 HG2 PRO A 69 23.719 11.543 -3.616 1.00 0.00 H new ATOM 0 HG3 PRO A 69 24.666 10.485 -2.588 1.00 0.00 H new ATOM 0 HD2 PRO A 69 24.495 10.083 -5.277 1.00 0.00 H new ATOM 0 HD3 PRO A 69 24.680 8.745 -4.161 1.00 0.00 H new ATOM 939 N SER A 70 19.440 10.253 -4.209 1.00 0.00 N ATOM 940 CA SER A 70 18.413 11.187 -4.657 1.00 0.00 C ATOM 941 C SER A 70 17.593 11.699 -3.477 1.00 0.00 C ATOM 942 O SER A 70 17.347 10.972 -2.515 1.00 0.00 O ATOM 943 CB SER A 70 17.493 10.515 -5.679 1.00 0.00 C ATOM 944 OG SER A 70 16.728 9.486 -5.077 1.00 0.00 O ATOM 0 H SER A 70 19.082 9.351 -3.896 1.00 0.00 H new ATOM 0 HA SER A 70 18.909 12.036 -5.128 1.00 0.00 H new ATOM 0 HB2 SER A 70 16.827 11.258 -6.118 1.00 0.00 H new ATOM 0 HB3 SER A 70 18.089 10.101 -6.493 1.00 0.00 H new ATOM 0 HG SER A 70 16.147 9.074 -5.750 1.00 0.00 H new ATOM 950 N SER A 71 17.172 12.957 -3.560 1.00 0.00 N ATOM 951 CA SER A 71 16.382 13.570 -2.498 1.00 0.00 C ATOM 952 C SER A 71 14.893 13.315 -2.712 1.00 0.00 C ATOM 953 O SER A 71 14.482 12.810 -3.755 1.00 0.00 O ATOM 954 CB SER A 71 16.650 15.075 -2.438 1.00 0.00 C ATOM 955 OG SER A 71 17.921 15.345 -1.871 1.00 0.00 O ATOM 0 H SER A 71 17.364 13.571 -4.351 1.00 0.00 H new ATOM 0 HA SER A 71 16.678 13.118 -1.552 1.00 0.00 H new ATOM 0 HB2 SER A 71 16.599 15.497 -3.442 1.00 0.00 H new ATOM 0 HB3 SER A 71 15.874 15.562 -1.848 1.00 0.00 H new ATOM 0 HG SER A 71 18.069 16.313 -1.846 1.00 0.00 H new ATOM 961 N GLY A 72 14.089 13.669 -1.714 1.00 0.00 N ATOM 962 CA GLY A 72 12.655 13.471 -1.811 1.00 0.00 C ATOM 963 C GLY A 72 12.236 12.067 -1.426 1.00 0.00 C ATOM 964 O GLY A 72 13.100 11.244 -1.127 1.00 0.00 O ATOM 0 H GLY A 72 14.405 14.089 -0.840 1.00 0.00 H new ATOM 0 HA2 GLY A 72 12.148 14.188 -1.165 1.00 0.00 H new ATOM 0 HA3 GLY A 72 12.331 13.676 -2.831 1.00 0.00 H new TER 968 GLY A 72 HETATM 969 ZN ZN A 201 -7.724 -1.634 -5.591 1.00 0.00 ZN HETATM 970 ZN ZN A 401 9.996 -3.300 -6.876 1.00 0.00 ZN