USER MOD reduce.3.24.130724 H: found=0, std=0, add=526, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 519 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 39 GLN : amide:sc=-0.00355 X(o=-1.1,f=-1) USER MOD Set 1.2: A 56 HIS : no HE2:sc= -1.05 X(o=-1.1,f=-1.3) USER MOD Set 2.1: A 34 CYS SG : rot -133:sc= 1.33! USER MOD Set 2.2: A 37 CYS SG : rot 24:sc= -2.85! USER MOD Set 2.3: A 54 CYS SG : rot 132:sc= -1.46! USER MOD Set 2.4: A 58 HIS : no HE2:sc= -5.35! C(o=-8.3!,f=-10!) USER MOD Set 3.1: A 10 HIS : no HD1:sc= -1.56 K(o=-2.7,f=-0.2) USER MOD Set 3.2: A 23 SER OG : rot 60:sc= -1.1 USER MOD Set 4.1: A 16 ASN : amide:sc= -0.899 K(o=-1.1,f=-2.1!) USER MOD Set 4.2: A 18 HIS : no HD1:sc= -0.158 X(o=-1.1,f=-0.71) USER MOD Set 5.1: A 14 GLN : amide:sc= -2.88! K(o=-3.3!,f=-4.1) USER MOD Set 5.2: A 30 MET CE :methyl -125:sc= -0.414 (180deg=-0.301) USER MOD Set 6.1: A 5 CYS SG : rot -119:sc= -2.14! USER MOD Set 6.2: A 8 CYS SG : rot 146:sc= 0.634 USER MOD Set 6.3: A 21 CYS SG : rot 174:sc= -0.337! USER MOD Set 6.4: A 24 CYS SG : rot 141:sc= -1.96 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.134 K(o=-0.13,f=-0.83) USER MOD Single : A 42 GLN : amide:sc= -0.0882 K(o=-0.088,f=-2!) USER MOD Single : A 45 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0532) USER MOD Single : A 47 CYS SG : rot 12:sc= 0.267 USER MOD Single : A 52 TYR OH : rot 35:sc= 0.111 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 SER OG : rot 180:sc= 0.0024 USER MOD Single : A 63 LYS NZ :NH3+ -171:sc= 1.07 (180deg=0.918) USER MOD Single : A 64 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0217) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 3 63.182 -3.884 12.568 1.00 0.00 N ATOM 34 CA LEU A 3 63.131 -2.917 11.481 1.00 0.00 C ATOM 35 C LEU A 3 63.742 -1.589 11.909 1.00 0.00 C ATOM 36 O LEU A 3 63.368 -1.023 12.938 1.00 0.00 O ATOM 37 CB LEU A 3 61.683 -2.711 11.030 1.00 0.00 C ATOM 38 CG LEU A 3 60.948 -3.988 10.616 1.00 0.00 C ATOM 39 CD1 LEU A 3 59.498 -3.681 10.287 1.00 0.00 C ATOM 40 CD2 LEU A 3 61.639 -4.641 9.430 1.00 0.00 C ATOM 0 HA LEU A 3 63.712 -3.307 10.645 1.00 0.00 H new ATOM 0 HB2 LEU A 3 61.129 -2.237 11.841 1.00 0.00 H new ATOM 0 HB3 LEU A 3 61.675 -2.016 10.190 1.00 0.00 H new ATOM 0 HG LEU A 3 60.971 -4.687 11.452 1.00 0.00 H new ATOM 0 HD11 LEU A 3 58.989 -4.599 9.994 1.00 0.00 H new ATOM 0 HD12 LEU A 3 59.008 -3.258 11.164 1.00 0.00 H new ATOM 0 HD13 LEU A 3 59.455 -2.965 9.466 1.00 0.00 H new ATOM 0 HD21 LEU A 3 61.102 -5.547 9.150 1.00 0.00 H new ATOM 0 HD22 LEU A 3 61.647 -3.949 8.588 1.00 0.00 H new ATOM 0 HD23 LEU A 3 62.664 -4.895 9.701 1.00 0.00 H new ATOM 52 N HIS A 4 64.689 -1.102 11.120 1.00 0.00 N ATOM 53 CA HIS A 4 65.360 0.153 11.423 1.00 0.00 C ATOM 54 C HIS A 4 65.278 1.101 10.238 1.00 0.00 C ATOM 55 O HIS A 4 65.044 0.674 9.108 1.00 0.00 O ATOM 56 CB HIS A 4 66.830 -0.083 11.776 1.00 0.00 C ATOM 57 CG HIS A 4 67.041 -0.983 12.951 1.00 0.00 C ATOM 58 ND1 HIS A 4 67.565 -2.250 12.833 1.00 0.00 N ATOM 59 CD2 HIS A 4 66.812 -0.793 14.270 1.00 0.00 C ATOM 60 CE1 HIS A 4 67.649 -2.803 14.027 1.00 0.00 C ATOM 61 NE2 HIS A 4 67.198 -1.940 14.917 1.00 0.00 N ATOM 0 H HIS A 4 65.010 -1.557 10.265 1.00 0.00 H new ATOM 0 HA HIS A 4 64.855 0.598 12.281 1.00 0.00 H new ATOM 0 HB2 HIS A 4 67.336 -0.510 10.910 1.00 0.00 H new ATOM 0 HB3 HIS A 4 67.302 0.878 11.979 1.00 0.00 H new ATOM 0 HD2 HIS A 4 66.402 0.095 14.728 1.00 0.00 H new ATOM 0 HE1 HIS A 4 68.023 -3.793 14.240 1.00 0.00 H new ATOM 0 HE2 HIS A 4 67.145 -2.099 15.923 1.00 0.00 H new ATOM 70 N CYS A 5 65.473 2.385 10.504 1.00 0.00 N ATOM 71 CA CYS A 5 65.523 3.383 9.448 1.00 0.00 C ATOM 72 C CYS A 5 66.848 3.278 8.700 1.00 0.00 C ATOM 73 O CYS A 5 67.908 3.270 9.321 1.00 0.00 O ATOM 74 CB CYS A 5 65.395 4.795 10.029 1.00 0.00 C ATOM 75 SG CYS A 5 64.004 5.054 11.159 1.00 0.00 S ATOM 0 H CYS A 5 65.599 2.759 11.444 1.00 0.00 H new ATOM 0 HA CYS A 5 64.692 3.199 8.767 1.00 0.00 H new ATOM 0 HB2 CYS A 5 66.318 5.036 10.556 1.00 0.00 H new ATOM 0 HB3 CYS A 5 65.306 5.501 9.204 1.00 0.00 H new ATOM 0 HG CYS A 5 63.216 5.968 10.675 1.00 0.00 H new ATOM 80 N PRO A 6 66.807 3.201 7.362 1.00 0.00 N ATOM 81 CA PRO A 6 68.022 3.125 6.537 1.00 0.00 C ATOM 82 C PRO A 6 68.866 4.394 6.640 1.00 0.00 C ATOM 83 O PRO A 6 70.093 4.354 6.535 1.00 0.00 O ATOM 84 CB PRO A 6 67.485 2.956 5.109 1.00 0.00 C ATOM 85 CG PRO A 6 66.061 2.534 5.267 1.00 0.00 C ATOM 86 CD PRO A 6 65.586 3.158 6.545 1.00 0.00 C ATOM 0 HA PRO A 6 68.677 2.314 6.854 1.00 0.00 H new ATOM 0 HB2 PRO A 6 67.558 3.888 4.549 1.00 0.00 H new ATOM 0 HB3 PRO A 6 68.058 2.208 4.560 1.00 0.00 H new ATOM 0 HG2 PRO A 6 65.459 2.868 4.422 1.00 0.00 H new ATOM 0 HG3 PRO A 6 65.978 1.448 5.308 1.00 0.00 H new ATOM 0 HD2 PRO A 6 65.175 4.154 6.380 1.00 0.00 H new ATOM 0 HD3 PRO A 6 64.804 2.565 7.018 1.00 0.00 H new ATOM 94 N GLN A 7 68.195 5.519 6.856 1.00 0.00 N ATOM 95 CA GLN A 7 68.861 6.813 6.936 1.00 0.00 C ATOM 96 C GLN A 7 68.992 7.265 8.392 1.00 0.00 C ATOM 97 O GLN A 7 70.087 7.303 8.949 1.00 0.00 O ATOM 98 CB GLN A 7 68.080 7.854 6.128 1.00 0.00 C ATOM 99 CG GLN A 7 67.960 7.516 4.649 1.00 0.00 C ATOM 100 CD GLN A 7 67.213 8.581 3.868 1.00 0.00 C ATOM 101 OE1 GLN A 7 67.804 9.543 3.382 1.00 0.00 O ATOM 102 NE2 GLN A 7 65.906 8.413 3.737 1.00 0.00 N ATOM 0 H GLN A 7 67.183 5.561 6.980 1.00 0.00 H new ATOM 0 HA GLN A 7 69.862 6.714 6.517 1.00 0.00 H new ATOM 0 HB2 GLN A 7 67.080 7.954 6.551 1.00 0.00 H new ATOM 0 HB3 GLN A 7 68.569 8.823 6.232 1.00 0.00 H new ATOM 0 HG2 GLN A 7 68.957 7.392 4.226 1.00 0.00 H new ATOM 0 HG3 GLN A 7 67.446 6.561 4.538 1.00 0.00 H new ATOM 0 HE21 GLN A 7 65.452 7.601 4.155 1.00 0.00 H new ATOM 0 HE22 GLN A 7 65.354 9.095 3.218 1.00 0.00 H new ATOM 111 N CYS A 8 67.860 7.580 9.006 1.00 0.00 N ATOM 112 CA CYS A 8 67.817 8.036 10.390 1.00 0.00 C ATOM 113 C CYS A 8 67.731 6.836 11.323 1.00 0.00 C ATOM 114 O CYS A 8 66.733 6.644 12.023 1.00 0.00 O ATOM 115 CB CYS A 8 66.617 8.961 10.589 1.00 0.00 C ATOM 116 SG CYS A 8 65.060 8.256 9.993 1.00 0.00 S ATOM 0 H CYS A 8 66.945 7.527 8.559 1.00 0.00 H new ATOM 0 HA CYS A 8 68.726 8.591 10.621 1.00 0.00 H new ATOM 0 HB2 CYS A 8 66.519 9.194 11.649 1.00 0.00 H new ATOM 0 HB3 CYS A 8 66.803 9.902 10.071 1.00 0.00 H new ATOM 0 HG CYS A 8 64.086 8.642 10.762 1.00 0.00 H new ATOM 121 N GLN A 9 68.780 6.026 11.266 1.00 0.00 N ATOM 122 CA GLN A 9 68.886 4.751 11.987 1.00 0.00 C ATOM 123 C GLN A 9 68.245 4.773 13.378 1.00 0.00 C ATOM 124 O GLN A 9 68.754 5.393 14.316 1.00 0.00 O ATOM 125 CB GLN A 9 70.356 4.349 12.085 1.00 0.00 C ATOM 126 CG GLN A 9 70.992 4.092 10.727 1.00 0.00 C ATOM 127 CD GLN A 9 72.487 3.864 10.810 1.00 0.00 C ATOM 128 OE1 GLN A 9 73.000 3.369 11.814 1.00 0.00 O ATOM 129 NE2 GLN A 9 73.195 4.213 9.748 1.00 0.00 N ATOM 0 H GLN A 9 69.605 6.237 10.705 1.00 0.00 H new ATOM 0 HA GLN A 9 68.324 4.014 11.414 1.00 0.00 H new ATOM 0 HB2 GLN A 9 70.909 5.137 12.596 1.00 0.00 H new ATOM 0 HB3 GLN A 9 70.442 3.451 12.696 1.00 0.00 H new ATOM 0 HG2 GLN A 9 70.522 3.221 10.270 1.00 0.00 H new ATOM 0 HG3 GLN A 9 70.795 4.941 10.073 1.00 0.00 H new ATOM 0 HE21 GLN A 9 72.730 4.620 8.936 1.00 0.00 H new ATOM 0 HE22 GLN A 9 74.206 4.075 9.741 1.00 0.00 H new ATOM 138 N HIS A 10 67.112 4.083 13.472 1.00 0.00 N ATOM 139 CA HIS A 10 66.357 3.908 14.709 1.00 0.00 C ATOM 140 C HIS A 10 65.206 2.950 14.393 1.00 0.00 C ATOM 141 O HIS A 10 65.221 2.328 13.334 1.00 0.00 O ATOM 142 CB HIS A 10 65.827 5.252 15.236 1.00 0.00 C ATOM 143 CG HIS A 10 65.788 5.358 16.741 1.00 0.00 C ATOM 144 ND1 HIS A 10 66.026 6.536 17.413 1.00 0.00 N ATOM 145 CD2 HIS A 10 65.520 4.436 17.697 1.00 0.00 C ATOM 146 CE1 HIS A 10 65.903 6.334 18.712 1.00 0.00 C ATOM 147 NE2 HIS A 10 65.593 5.069 18.915 1.00 0.00 N ATOM 0 H HIS A 10 66.683 3.619 12.671 1.00 0.00 H new ATOM 0 HA HIS A 10 66.996 3.502 15.493 1.00 0.00 H new ATOM 0 HB2 HIS A 10 66.451 6.054 14.843 1.00 0.00 H new ATOM 0 HB3 HIS A 10 64.821 5.411 14.846 1.00 0.00 H new ATOM 0 HD2 HIS A 10 65.291 3.394 17.532 1.00 0.00 H new ATOM 0 HE1 HIS A 10 66.035 7.081 19.481 1.00 0.00 H new ATOM 0 HE2 HIS A 10 65.434 4.633 19.823 1.00 0.00 H new ATOM 156 N VAL A 11 64.211 2.844 15.263 1.00 0.00 N ATOM 157 CA VAL A 11 63.143 1.860 15.080 1.00 0.00 C ATOM 158 C VAL A 11 62.096 2.325 14.063 1.00 0.00 C ATOM 159 O VAL A 11 61.668 3.486 14.074 1.00 0.00 O ATOM 160 CB VAL A 11 62.447 1.541 16.418 1.00 0.00 C ATOM 161 CG1 VAL A 11 61.325 0.530 16.227 1.00 0.00 C ATOM 162 CG2 VAL A 11 63.460 1.033 17.430 1.00 0.00 C ATOM 0 H VAL A 11 64.117 3.421 16.099 1.00 0.00 H new ATOM 0 HA VAL A 11 63.618 0.958 14.694 1.00 0.00 H new ATOM 0 HB VAL A 11 62.004 2.461 16.799 1.00 0.00 H new ATOM 0 HG11 VAL A 11 60.853 0.325 17.188 1.00 0.00 H new ATOM 0 HG12 VAL A 11 60.584 0.935 15.538 1.00 0.00 H new ATOM 0 HG13 VAL A 11 61.734 -0.394 15.819 1.00 0.00 H new ATOM 0 HG21 VAL A 11 62.955 0.812 18.370 1.00 0.00 H new ATOM 0 HG22 VAL A 11 63.932 0.127 17.049 1.00 0.00 H new ATOM 0 HG23 VAL A 11 64.221 1.795 17.597 1.00 0.00 H new ATOM 172 N LEU A 12 61.688 1.406 13.189 1.00 0.00 N ATOM 173 CA LEU A 12 60.663 1.679 12.188 1.00 0.00 C ATOM 174 C LEU A 12 59.497 0.702 12.305 1.00 0.00 C ATOM 175 O LEU A 12 59.688 -0.488 12.550 1.00 0.00 O ATOM 176 CB LEU A 12 61.248 1.584 10.776 1.00 0.00 C ATOM 177 CG LEU A 12 61.594 2.920 10.116 1.00 0.00 C ATOM 178 CD1 LEU A 12 62.158 2.689 8.723 1.00 0.00 C ATOM 179 CD2 LEU A 12 60.364 3.812 10.046 1.00 0.00 C ATOM 0 H LEU A 12 62.058 0.456 13.156 1.00 0.00 H new ATOM 0 HA LEU A 12 60.299 2.690 12.369 1.00 0.00 H new ATOM 0 HB2 LEU A 12 62.150 0.974 10.816 1.00 0.00 H new ATOM 0 HB3 LEU A 12 60.535 1.058 10.141 1.00 0.00 H new ATOM 0 HG LEU A 12 62.351 3.420 10.721 1.00 0.00 H new ATOM 0 HD11 LEU A 12 62.400 3.648 8.265 1.00 0.00 H new ATOM 0 HD12 LEU A 12 63.061 2.082 8.792 1.00 0.00 H new ATOM 0 HD13 LEU A 12 61.418 2.171 8.112 1.00 0.00 H new ATOM 0 HD21 LEU A 12 60.627 4.758 9.574 1.00 0.00 H new ATOM 0 HD22 LEU A 12 59.589 3.318 9.460 1.00 0.00 H new ATOM 0 HD23 LEU A 12 59.993 4.000 11.054 1.00 0.00 H new ATOM 191 N ASP A 13 58.291 1.220 12.136 1.00 0.00 N ATOM 192 CA ASP A 13 57.100 0.388 12.039 1.00 0.00 C ATOM 193 C ASP A 13 56.424 0.655 10.704 1.00 0.00 C ATOM 194 O ASP A 13 55.806 1.701 10.509 1.00 0.00 O ATOM 195 CB ASP A 13 56.137 0.665 13.194 1.00 0.00 C ATOM 196 CG ASP A 13 54.902 -0.218 13.146 1.00 0.00 C ATOM 197 OD1 ASP A 13 55.051 -1.460 13.157 1.00 0.00 O ATOM 198 OD2 ASP A 13 53.778 0.321 13.123 1.00 0.00 O ATOM 0 H ASP A 13 58.109 2.221 12.063 1.00 0.00 H new ATOM 0 HA ASP A 13 57.390 -0.661 12.103 1.00 0.00 H new ATOM 0 HB2 ASP A 13 56.655 0.509 14.140 1.00 0.00 H new ATOM 0 HB3 ASP A 13 55.833 1.711 13.166 1.00 0.00 H new ATOM 203 N GLN A 14 56.572 -0.280 9.779 1.00 0.00 N ATOM 204 CA GLN A 14 56.144 -0.062 8.405 1.00 0.00 C ATOM 205 C GLN A 14 55.064 -1.048 7.980 1.00 0.00 C ATOM 206 O GLN A 14 55.129 -2.235 8.309 1.00 0.00 O ATOM 207 CB GLN A 14 57.352 -0.153 7.467 1.00 0.00 C ATOM 208 CG GLN A 14 58.182 -1.415 7.654 1.00 0.00 C ATOM 209 CD GLN A 14 59.452 -1.407 6.827 1.00 0.00 C ATOM 210 OE1 GLN A 14 59.504 -0.821 5.752 1.00 0.00 O ATOM 211 NE2 GLN A 14 60.489 -2.056 7.330 1.00 0.00 N ATOM 0 H GLN A 14 56.985 -1.196 9.954 1.00 0.00 H new ATOM 0 HA GLN A 14 55.709 0.936 8.344 1.00 0.00 H new ATOM 0 HB2 GLN A 14 57.003 -0.109 6.435 1.00 0.00 H new ATOM 0 HB3 GLN A 14 57.990 0.717 7.626 1.00 0.00 H new ATOM 0 HG2 GLN A 14 58.440 -1.523 8.708 1.00 0.00 H new ATOM 0 HG3 GLN A 14 57.582 -2.283 7.382 1.00 0.00 H new ATOM 0 HE21 GLN A 14 60.406 -2.532 8.228 1.00 0.00 H new ATOM 0 HE22 GLN A 14 61.372 -2.081 6.819 1.00 0.00 H new ATOM 220 N ASP A 15 54.066 -0.518 7.271 1.00 0.00 N ATOM 221 CA ASP A 15 52.974 -1.298 6.689 1.00 0.00 C ATOM 222 C ASP A 15 51.949 -0.321 6.119 1.00 0.00 C ATOM 223 O ASP A 15 52.253 0.866 6.006 1.00 0.00 O ATOM 224 CB ASP A 15 52.302 -2.202 7.733 1.00 0.00 C ATOM 225 CG ASP A 15 51.774 -3.496 7.136 1.00 0.00 C ATOM 226 OD1 ASP A 15 50.801 -3.449 6.350 1.00 0.00 O ATOM 227 OD2 ASP A 15 52.325 -4.569 7.456 1.00 0.00 O ATOM 0 H ASP A 15 53.993 0.482 7.082 1.00 0.00 H new ATOM 0 HA ASP A 15 53.375 -1.945 5.909 1.00 0.00 H new ATOM 0 HB2 ASP A 15 53.019 -2.436 8.520 1.00 0.00 H new ATOM 0 HB3 ASP A 15 51.480 -1.661 8.201 1.00 0.00 H new ATOM 232 N ASN A 16 50.766 -0.840 5.764 1.00 0.00 N ATOM 233 CA ASN A 16 49.583 -0.066 5.306 1.00 0.00 C ATOM 234 C ASN A 16 49.810 0.776 4.035 1.00 0.00 C ATOM 235 O ASN A 16 48.977 0.756 3.129 1.00 0.00 O ATOM 236 CB ASN A 16 48.966 0.803 6.432 1.00 0.00 C ATOM 237 CG ASN A 16 49.792 2.016 6.841 1.00 0.00 C ATOM 238 OD1 ASN A 16 49.767 3.052 6.176 1.00 0.00 O ATOM 239 ND2 ASN A 16 50.488 1.916 7.966 1.00 0.00 N ATOM 0 H ASN A 16 50.591 -1.845 5.785 1.00 0.00 H new ATOM 0 HA ASN A 16 48.865 -0.838 5.030 1.00 0.00 H new ATOM 0 HB2 ASN A 16 47.983 1.145 6.108 1.00 0.00 H new ATOM 0 HB3 ASN A 16 48.812 0.176 7.310 1.00 0.00 H new ATOM 0 HD21 ASN A 16 51.026 2.714 8.306 1.00 0.00 H new ATOM 0 HD22 ASN A 16 50.486 1.042 8.491 1.00 0.00 H new ATOM 246 N GLY A 17 50.908 1.512 3.960 1.00 0.00 N ATOM 247 CA GLY A 17 51.151 2.365 2.814 1.00 0.00 C ATOM 248 C GLY A 17 52.100 3.500 3.135 1.00 0.00 C ATOM 249 O GLY A 17 52.805 4.000 2.257 1.00 0.00 O ATOM 0 H GLY A 17 51.637 1.534 4.673 1.00 0.00 H new ATOM 0 HA2 GLY A 17 51.563 1.768 2.000 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.204 2.774 2.461 1.00 0.00 H new ATOM 253 N HIS A 18 52.099 3.936 4.387 1.00 0.00 N ATOM 254 CA HIS A 18 53.051 4.942 4.843 1.00 0.00 C ATOM 255 C HIS A 18 53.601 4.552 6.210 1.00 0.00 C ATOM 256 O HIS A 18 52.859 4.073 7.068 1.00 0.00 O ATOM 257 CB HIS A 18 52.419 6.347 4.875 1.00 0.00 C ATOM 258 CG HIS A 18 51.419 6.572 5.973 1.00 0.00 C ATOM 259 ND1 HIS A 18 51.624 7.470 6.996 1.00 0.00 N ATOM 260 CD2 HIS A 18 50.202 6.025 6.198 1.00 0.00 C ATOM 261 CE1 HIS A 18 50.580 7.463 7.802 1.00 0.00 C ATOM 262 NE2 HIS A 18 49.702 6.596 7.340 1.00 0.00 N ATOM 0 H HIS A 18 51.451 3.610 5.105 1.00 0.00 H new ATOM 0 HA HIS A 18 53.876 4.982 4.132 1.00 0.00 H new ATOM 0 HB2 HIS A 18 53.216 7.084 4.974 1.00 0.00 H new ATOM 0 HB3 HIS A 18 51.931 6.531 3.918 1.00 0.00 H new ATOM 0 HD2 HIS A 18 49.715 5.277 5.590 1.00 0.00 H new ATOM 0 HE1 HIS A 18 50.464 8.066 8.690 1.00 0.00 H new ATOM 0 HE2 HIS A 18 48.798 6.384 7.763 1.00 0.00 H new ATOM 271 N ALA A 19 54.890 4.758 6.408 1.00 0.00 N ATOM 272 CA ALA A 19 55.545 4.339 7.634 1.00 0.00 C ATOM 273 C ALA A 19 56.072 5.534 8.408 1.00 0.00 C ATOM 274 O ALA A 19 56.828 6.349 7.876 1.00 0.00 O ATOM 275 CB ALA A 19 56.677 3.376 7.320 1.00 0.00 C ATOM 0 H ALA A 19 55.505 5.214 5.734 1.00 0.00 H new ATOM 0 HA ALA A 19 54.808 3.831 8.256 1.00 0.00 H new ATOM 0 HB1 ALA A 19 57.161 3.069 8.247 1.00 0.00 H new ATOM 0 HB2 ALA A 19 56.278 2.499 6.811 1.00 0.00 H new ATOM 0 HB3 ALA A 19 57.406 3.869 6.676 1.00 0.00 H new ATOM 281 N ARG A 20 55.667 5.647 9.660 1.00 0.00 N ATOM 282 CA ARG A 20 56.185 6.694 10.514 1.00 0.00 C ATOM 283 C ARG A 20 57.165 6.091 11.506 1.00 0.00 C ATOM 284 O ARG A 20 56.904 5.036 12.091 1.00 0.00 O ATOM 285 CB ARG A 20 55.059 7.419 11.256 1.00 0.00 C ATOM 286 CG ARG A 20 55.516 8.720 11.897 1.00 0.00 C ATOM 287 CD ARG A 20 54.410 9.383 12.697 1.00 0.00 C ATOM 288 NE ARG A 20 54.769 10.744 13.104 1.00 0.00 N ATOM 289 CZ ARG A 20 54.893 11.139 14.374 1.00 0.00 C ATOM 290 NH1 ARG A 20 54.836 10.251 15.359 1.00 0.00 N ATOM 291 NH2 ARG A 20 55.119 12.416 14.653 1.00 0.00 N ATOM 0 H ARG A 20 54.986 5.030 10.103 1.00 0.00 H new ATOM 0 HA ARG A 20 56.695 7.429 9.892 1.00 0.00 H new ATOM 0 HB2 ARG A 20 54.247 7.628 10.559 1.00 0.00 H new ATOM 0 HB3 ARG A 20 54.656 6.762 12.027 1.00 0.00 H new ATOM 0 HG2 ARG A 20 56.366 8.523 12.550 1.00 0.00 H new ATOM 0 HG3 ARG A 20 55.861 9.404 11.122 1.00 0.00 H new ATOM 0 HD2 ARG A 20 53.498 9.411 12.101 1.00 0.00 H new ATOM 0 HD3 ARG A 20 54.194 8.785 13.582 1.00 0.00 H new ATOM 0 HE ARG A 20 54.935 11.434 12.371 1.00 0.00 H new ATOM 0 HH11 ARG A 20 54.697 9.263 15.147 1.00 0.00 H new ATOM 0 HH12 ARG A 20 54.931 10.557 16.327 1.00 0.00 H new ATOM 0 HH21 ARG A 20 55.198 13.097 13.898 1.00 0.00 H new ATOM 0 HH22 ARG A 20 55.214 12.717 15.623 1.00 0.00 H new ATOM 305 N CYS A 21 58.295 6.748 11.672 1.00 0.00 N ATOM 306 CA CYS A 21 59.313 6.292 12.597 1.00 0.00 C ATOM 307 C CYS A 21 58.777 6.305 14.022 1.00 0.00 C ATOM 308 O CYS A 21 58.339 7.342 14.517 1.00 0.00 O ATOM 309 CB CYS A 21 60.543 7.183 12.496 1.00 0.00 C ATOM 310 SG CYS A 21 61.256 7.304 10.838 1.00 0.00 S ATOM 0 H CYS A 21 58.533 7.606 11.174 1.00 0.00 H new ATOM 0 HA CYS A 21 59.590 5.270 12.337 1.00 0.00 H new ATOM 0 HB2 CYS A 21 60.278 8.184 12.837 1.00 0.00 H new ATOM 0 HB3 CYS A 21 61.305 6.805 13.178 1.00 0.00 H new ATOM 0 HG CYS A 21 62.210 8.188 10.839 1.00 0.00 H new ATOM 315 N ARG A 22 58.821 5.151 14.668 1.00 0.00 N ATOM 316 CA ARG A 22 58.293 4.997 16.017 1.00 0.00 C ATOM 317 C ARG A 22 59.043 5.873 17.019 1.00 0.00 C ATOM 318 O ARG A 22 58.435 6.611 17.792 1.00 0.00 O ATOM 319 CB ARG A 22 58.378 3.523 16.433 1.00 0.00 C ATOM 320 CG ARG A 22 58.087 3.269 17.905 1.00 0.00 C ATOM 321 CD ARG A 22 56.669 3.657 18.288 1.00 0.00 C ATOM 322 NE ARG A 22 56.426 3.448 19.714 1.00 0.00 N ATOM 323 CZ ARG A 22 55.324 2.890 20.211 1.00 0.00 C ATOM 324 NH1 ARG A 22 54.318 2.561 19.407 1.00 0.00 N ATOM 325 NH2 ARG A 22 55.225 2.683 21.517 1.00 0.00 N ATOM 0 H ARG A 22 59.221 4.298 14.276 1.00 0.00 H new ATOM 0 HA ARG A 22 57.252 5.320 16.016 1.00 0.00 H new ATOM 0 HB2 ARG A 22 57.675 2.947 15.831 1.00 0.00 H new ATOM 0 HB3 ARG A 22 59.376 3.150 16.202 1.00 0.00 H new ATOM 0 HG2 ARG A 22 58.245 2.214 18.127 1.00 0.00 H new ATOM 0 HG3 ARG A 22 58.793 3.833 18.515 1.00 0.00 H new ATOM 0 HD2 ARG A 22 56.496 4.704 18.037 1.00 0.00 H new ATOM 0 HD3 ARG A 22 55.959 3.069 17.706 1.00 0.00 H new ATOM 0 HE ARG A 22 57.147 3.749 20.370 1.00 0.00 H new ATOM 0 HH11 ARG A 22 54.388 2.736 18.405 1.00 0.00 H new ATOM 0 HH12 ARG A 22 53.476 2.134 19.792 1.00 0.00 H new ATOM 0 HH21 ARG A 22 55.991 2.951 22.135 1.00 0.00 H new ATOM 0 HH22 ARG A 22 54.383 2.256 21.903 1.00 0.00 H new ATOM 339 N SER A 23 60.363 5.787 17.001 1.00 0.00 N ATOM 340 CA SER A 23 61.176 6.478 17.992 1.00 0.00 C ATOM 341 C SER A 23 61.908 7.688 17.417 1.00 0.00 C ATOM 342 O SER A 23 62.652 8.364 18.125 1.00 0.00 O ATOM 343 CB SER A 23 62.166 5.492 18.594 1.00 0.00 C ATOM 344 OG SER A 23 62.443 4.436 17.687 1.00 0.00 O ATOM 0 H SER A 23 60.893 5.249 16.316 1.00 0.00 H new ATOM 0 HA SER A 23 60.509 6.863 18.763 1.00 0.00 H new ATOM 0 HB2 SER A 23 63.091 6.009 18.850 1.00 0.00 H new ATOM 0 HB3 SER A 23 61.762 5.084 19.521 1.00 0.00 H new ATOM 0 HG SER A 23 62.825 4.804 16.863 1.00 0.00 H new ATOM 350 N CYS A 24 61.718 7.960 16.135 1.00 0.00 N ATOM 351 CA CYS A 24 62.323 9.141 15.531 1.00 0.00 C ATOM 352 C CYS A 24 61.355 10.318 15.554 1.00 0.00 C ATOM 353 O CYS A 24 61.481 11.234 16.368 1.00 0.00 O ATOM 354 CB CYS A 24 62.716 8.896 14.083 1.00 0.00 C ATOM 355 SG CYS A 24 63.835 7.515 13.754 1.00 0.00 S ATOM 0 H CYS A 24 61.159 7.390 15.500 1.00 0.00 H new ATOM 0 HA CYS A 24 63.213 9.365 16.119 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.804 8.736 13.508 1.00 0.00 H new ATOM 0 HB3 CYS A 24 63.180 9.805 13.700 1.00 0.00 H new ATOM 0 HG CYS A 24 63.466 6.908 12.665 1.00 0.00 H new ATOM 360 N GLY A 25 60.377 10.266 14.651 1.00 0.00 N ATOM 361 CA GLY A 25 59.463 11.373 14.455 1.00 0.00 C ATOM 362 C GLY A 25 59.108 11.561 12.987 1.00 0.00 C ATOM 363 O GLY A 25 58.060 12.117 12.666 1.00 0.00 O ATOM 0 H GLY A 25 60.203 9.464 14.046 1.00 0.00 H new ATOM 0 HA2 GLY A 25 58.553 11.199 15.029 1.00 0.00 H new ATOM 0 HA3 GLY A 25 59.913 12.288 14.840 1.00 0.00 H new ATOM 367 N GLU A 26 59.989 11.093 12.094 1.00 0.00 N ATOM 368 CA GLU A 26 59.766 11.218 10.648 1.00 0.00 C ATOM 369 C GLU A 26 58.554 10.414 10.209 1.00 0.00 C ATOM 370 O GLU A 26 58.300 9.322 10.720 1.00 0.00 O ATOM 371 CB GLU A 26 60.965 10.721 9.819 1.00 0.00 C ATOM 372 CG GLU A 26 62.313 11.296 10.208 1.00 0.00 C ATOM 373 CD GLU A 26 62.903 10.605 11.411 1.00 0.00 C ATOM 374 OE1 GLU A 26 63.065 9.352 11.375 1.00 0.00 O ATOM 375 OE2 GLU A 26 63.198 11.296 12.400 1.00 0.00 O ATOM 0 H GLU A 26 60.860 10.626 12.346 1.00 0.00 H new ATOM 0 HA GLU A 26 59.615 12.283 10.469 1.00 0.00 H new ATOM 0 HB2 GLU A 26 61.016 9.635 9.901 1.00 0.00 H new ATOM 0 HB3 GLU A 26 60.780 10.953 8.770 1.00 0.00 H new ATOM 0 HG2 GLU A 26 63.000 11.207 9.367 1.00 0.00 H new ATOM 0 HG3 GLU A 26 62.205 12.360 10.419 1.00 0.00 H new ATOM 382 N PHE A 27 57.827 10.952 9.247 1.00 0.00 N ATOM 383 CA PHE A 27 56.752 10.224 8.601 1.00 0.00 C ATOM 384 C PHE A 27 57.069 10.078 7.117 1.00 0.00 C ATOM 385 O PHE A 27 57.215 11.068 6.399 1.00 0.00 O ATOM 386 CB PHE A 27 55.395 10.916 8.825 1.00 0.00 C ATOM 387 CG PHE A 27 55.382 12.393 8.536 1.00 0.00 C ATOM 388 CD1 PHE A 27 55.710 13.306 9.525 1.00 0.00 C ATOM 389 CD2 PHE A 27 55.036 12.868 7.282 1.00 0.00 C ATOM 390 CE1 PHE A 27 55.695 14.662 9.268 1.00 0.00 C ATOM 391 CE2 PHE A 27 55.019 14.224 7.020 1.00 0.00 C ATOM 392 CZ PHE A 27 55.350 15.122 8.014 1.00 0.00 C ATOM 0 H PHE A 27 57.964 11.899 8.894 1.00 0.00 H new ATOM 0 HA PHE A 27 56.673 9.231 9.045 1.00 0.00 H new ATOM 0 HB2 PHE A 27 54.648 10.431 8.197 1.00 0.00 H new ATOM 0 HB3 PHE A 27 55.091 10.760 9.860 1.00 0.00 H new ATOM 0 HD1 PHE A 27 55.981 12.952 10.509 1.00 0.00 H new ATOM 0 HD2 PHE A 27 54.776 12.170 6.500 1.00 0.00 H new ATOM 0 HE1 PHE A 27 55.953 15.363 10.048 1.00 0.00 H new ATOM 0 HE2 PHE A 27 54.747 14.581 6.038 1.00 0.00 H new ATOM 0 HZ PHE A 27 55.339 16.183 7.811 1.00 0.00 H new ATOM 402 N ILE A 28 57.219 8.842 6.669 1.00 0.00 N ATOM 403 CA ILE A 28 57.632 8.577 5.303 1.00 0.00 C ATOM 404 C ILE A 28 56.564 7.790 4.556 1.00 0.00 C ATOM 405 O ILE A 28 56.241 6.657 4.921 1.00 0.00 O ATOM 406 CB ILE A 28 58.960 7.784 5.262 1.00 0.00 C ATOM 407 CG1 ILE A 28 60.041 8.512 6.067 1.00 0.00 C ATOM 408 CG2 ILE A 28 59.415 7.576 3.823 1.00 0.00 C ATOM 409 CD1 ILE A 28 61.344 7.745 6.172 1.00 0.00 C ATOM 0 H ILE A 28 57.061 8.007 7.233 1.00 0.00 H new ATOM 0 HA ILE A 28 57.778 9.543 4.819 1.00 0.00 H new ATOM 0 HB ILE A 28 58.792 6.806 5.713 1.00 0.00 H new ATOM 0 HG12 ILE A 28 60.236 9.480 5.605 1.00 0.00 H new ATOM 0 HG13 ILE A 28 59.664 8.708 7.071 1.00 0.00 H new ATOM 0 HG21 ILE A 28 60.350 7.017 3.814 1.00 0.00 H new ATOM 0 HG22 ILE A 28 58.654 7.018 3.278 1.00 0.00 H new ATOM 0 HG23 ILE A 28 59.567 8.544 3.346 1.00 0.00 H new ATOM 0 HD11 ILE A 28 62.060 8.323 6.756 1.00 0.00 H new ATOM 0 HD12 ILE A 28 61.164 6.788 6.662 1.00 0.00 H new ATOM 0 HD13 ILE A 28 61.746 7.571 5.174 1.00 0.00 H new ATOM 421 N GLU A 29 56.004 8.393 3.521 1.00 0.00 N ATOM 422 CA GLU A 29 55.058 7.695 2.669 1.00 0.00 C ATOM 423 C GLU A 29 55.813 6.748 1.750 1.00 0.00 C ATOM 424 O GLU A 29 56.956 7.013 1.374 1.00 0.00 O ATOM 425 CB GLU A 29 54.221 8.667 1.828 1.00 0.00 C ATOM 426 CG GLU A 29 53.391 9.654 2.638 1.00 0.00 C ATOM 427 CD GLU A 29 54.207 10.808 3.172 1.00 0.00 C ATOM 428 OE1 GLU A 29 54.704 11.612 2.357 1.00 0.00 O ATOM 429 OE2 GLU A 29 54.360 10.920 4.404 1.00 0.00 O ATOM 0 H GLU A 29 56.187 9.360 3.252 1.00 0.00 H new ATOM 0 HA GLU A 29 54.375 7.138 3.310 1.00 0.00 H new ATOM 0 HB2 GLU A 29 54.888 9.226 1.172 1.00 0.00 H new ATOM 0 HB3 GLU A 29 53.553 8.091 1.188 1.00 0.00 H new ATOM 0 HG2 GLU A 29 52.586 10.043 2.014 1.00 0.00 H new ATOM 0 HG3 GLU A 29 52.923 9.130 3.471 1.00 0.00 H new ATOM 436 N MET A 30 55.188 5.639 1.403 1.00 0.00 N ATOM 437 CA MET A 30 55.807 4.677 0.513 1.00 0.00 C ATOM 438 C MET A 30 55.121 4.680 -0.841 1.00 0.00 C ATOM 439 O MET A 30 53.892 4.764 -0.932 1.00 0.00 O ATOM 440 CB MET A 30 55.777 3.278 1.125 1.00 0.00 C ATOM 441 CG MET A 30 56.734 3.113 2.294 1.00 0.00 C ATOM 442 SD MET A 30 56.635 1.481 3.049 1.00 0.00 S ATOM 443 CE MET A 30 58.017 1.565 4.183 1.00 0.00 C ATOM 0 H MET A 30 54.254 5.383 1.723 1.00 0.00 H new ATOM 0 HA MET A 30 56.848 4.967 0.371 1.00 0.00 H new ATOM 0 HB2 MET A 30 54.764 3.057 1.460 1.00 0.00 H new ATOM 0 HB3 MET A 30 56.025 2.547 0.355 1.00 0.00 H new ATOM 0 HG2 MET A 30 57.754 3.289 1.951 1.00 0.00 H new ATOM 0 HG3 MET A 30 56.516 3.871 3.047 1.00 0.00 H new ATOM 0 HE1 MET A 30 58.690 0.727 3.999 1.00 0.00 H new ATOM 0 HE2 MET A 30 58.554 2.501 4.033 1.00 0.00 H new ATOM 0 HE3 MET A 30 57.650 1.518 5.208 1.00 0.00 H new ATOM 453 N LYS A 31 55.921 4.611 -1.888 1.00 0.00 N ATOM 454 CA LYS A 31 55.403 4.565 -3.238 1.00 0.00 C ATOM 455 C LYS A 31 55.110 3.119 -3.606 1.00 0.00 C ATOM 456 O LYS A 31 56.029 2.311 -3.741 1.00 0.00 O ATOM 457 CB LYS A 31 56.419 5.163 -4.217 1.00 0.00 C ATOM 458 CG LYS A 31 55.824 5.546 -5.562 1.00 0.00 C ATOM 459 CD LYS A 31 55.095 6.880 -5.493 1.00 0.00 C ATOM 460 CE LYS A 31 56.069 8.030 -5.269 1.00 0.00 C ATOM 461 NZ LYS A 31 55.380 9.343 -5.161 1.00 0.00 N ATOM 0 H LYS A 31 56.939 4.586 -1.826 1.00 0.00 H new ATOM 0 HA LYS A 31 54.486 5.151 -3.296 1.00 0.00 H new ATOM 0 HB2 LYS A 31 56.869 6.047 -3.764 1.00 0.00 H new ATOM 0 HB3 LYS A 31 57.222 4.443 -4.377 1.00 0.00 H new ATOM 0 HG2 LYS A 31 56.616 5.602 -6.308 1.00 0.00 H new ATOM 0 HG3 LYS A 31 55.133 4.769 -5.889 1.00 0.00 H new ATOM 0 HD2 LYS A 31 54.542 7.043 -6.418 1.00 0.00 H new ATOM 0 HD3 LYS A 31 54.364 6.856 -4.685 1.00 0.00 H new ATOM 0 HE2 LYS A 31 56.640 7.847 -4.359 1.00 0.00 H new ATOM 0 HE3 LYS A 31 56.783 8.064 -6.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 56.084 10.093 -5.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 54.855 9.533 -6.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 54.718 9.323 -4.359 1.00 0.00 H new ATOM 475 N ALA A 32 53.834 2.787 -3.727 1.00 0.00 N ATOM 476 CA ALA A 32 53.428 1.431 -4.062 1.00 0.00 C ATOM 477 C ALA A 32 53.634 1.158 -5.545 1.00 0.00 C ATOM 478 O ALA A 32 52.880 1.651 -6.387 1.00 0.00 O ATOM 479 CB ALA A 32 51.974 1.202 -3.676 1.00 0.00 C ATOM 0 H ALA A 32 53.061 3.439 -3.598 1.00 0.00 H new ATOM 0 HA ALA A 32 54.051 0.737 -3.497 1.00 0.00 H new ATOM 0 HB1 ALA A 32 51.685 0.183 -3.933 1.00 0.00 H new ATOM 0 HB2 ALA A 32 51.854 1.353 -2.603 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.339 1.906 -4.215 1.00 0.00 H new ATOM 485 N LEU A 33 54.664 0.389 -5.858 1.00 0.00 N ATOM 486 CA LEU A 33 54.978 0.057 -7.238 1.00 0.00 C ATOM 487 C LEU A 33 54.779 -1.434 -7.492 1.00 0.00 C ATOM 488 O LEU A 33 54.942 -2.257 -6.589 1.00 0.00 O ATOM 489 CB LEU A 33 56.428 0.434 -7.561 1.00 0.00 C ATOM 490 CG LEU A 33 56.801 1.903 -7.332 1.00 0.00 C ATOM 491 CD1 LEU A 33 58.274 2.132 -7.636 1.00 0.00 C ATOM 492 CD2 LEU A 33 55.938 2.816 -8.189 1.00 0.00 C ATOM 0 H LEU A 33 55.299 -0.019 -5.172 1.00 0.00 H new ATOM 0 HA LEU A 33 54.304 0.623 -7.881 1.00 0.00 H new ATOM 0 HB2 LEU A 33 57.089 -0.188 -6.957 1.00 0.00 H new ATOM 0 HB3 LEU A 33 56.624 0.187 -8.604 1.00 0.00 H new ATOM 0 HG LEU A 33 56.620 2.141 -6.284 1.00 0.00 H new ATOM 0 HD11 LEU A 33 58.521 3.180 -7.468 1.00 0.00 H new ATOM 0 HD12 LEU A 33 58.882 1.506 -6.982 1.00 0.00 H new ATOM 0 HD13 LEU A 33 58.475 1.874 -8.676 1.00 0.00 H new ATOM 0 HD21 LEU A 33 56.219 3.854 -8.011 1.00 0.00 H new ATOM 0 HD22 LEU A 33 56.087 2.575 -9.242 1.00 0.00 H new ATOM 0 HD23 LEU A 33 54.889 2.674 -7.929 1.00 0.00 H new ATOM 504 N CYS A 34 54.411 -1.776 -8.717 1.00 0.00 N ATOM 505 CA CYS A 34 54.378 -3.171 -9.133 1.00 0.00 C ATOM 506 C CYS A 34 55.784 -3.592 -9.543 1.00 0.00 C ATOM 507 O CYS A 34 56.368 -2.975 -10.422 1.00 0.00 O ATOM 508 CB CYS A 34 53.411 -3.364 -10.308 1.00 0.00 C ATOM 509 SG CYS A 34 53.331 -5.060 -10.948 1.00 0.00 S ATOM 0 H CYS A 34 54.132 -1.111 -9.438 1.00 0.00 H new ATOM 0 HA CYS A 34 54.029 -3.786 -8.304 1.00 0.00 H new ATOM 0 HB2 CYS A 34 52.412 -3.061 -9.994 1.00 0.00 H new ATOM 0 HB3 CYS A 34 53.706 -2.697 -11.118 1.00 0.00 H new ATOM 0 HG CYS A 34 53.408 -5.038 -12.246 1.00 0.00 H new ATOM 514 N PRO A 35 56.344 -4.637 -8.918 1.00 0.00 N ATOM 515 CA PRO A 35 57.723 -5.082 -9.183 1.00 0.00 C ATOM 516 C PRO A 35 58.014 -5.294 -10.670 1.00 0.00 C ATOM 517 O PRO A 35 59.129 -5.056 -11.133 1.00 0.00 O ATOM 518 CB PRO A 35 57.815 -6.412 -8.436 1.00 0.00 C ATOM 519 CG PRO A 35 56.819 -6.294 -7.339 1.00 0.00 C ATOM 520 CD PRO A 35 55.690 -5.466 -7.889 1.00 0.00 C ATOM 0 HA PRO A 35 58.448 -4.334 -8.862 1.00 0.00 H new ATOM 0 HB2 PRO A 35 57.585 -7.252 -9.092 1.00 0.00 H new ATOM 0 HB3 PRO A 35 58.819 -6.578 -8.044 1.00 0.00 H new ATOM 0 HG2 PRO A 35 56.465 -7.276 -7.026 1.00 0.00 H new ATOM 0 HG3 PRO A 35 57.259 -5.819 -6.462 1.00 0.00 H new ATOM 0 HD2 PRO A 35 54.905 -6.090 -8.315 1.00 0.00 H new ATOM 0 HD3 PRO A 35 55.226 -4.854 -7.115 1.00 0.00 H new ATOM 528 N ASP A 36 57.000 -5.718 -11.415 1.00 0.00 N ATOM 529 CA ASP A 36 57.178 -6.053 -12.824 1.00 0.00 C ATOM 530 C ASP A 36 56.965 -4.830 -13.722 1.00 0.00 C ATOM 531 O ASP A 36 57.267 -4.864 -14.914 1.00 0.00 O ATOM 532 CB ASP A 36 56.225 -7.191 -13.220 1.00 0.00 C ATOM 533 CG ASP A 36 54.983 -6.721 -13.956 1.00 0.00 C ATOM 534 OD1 ASP A 36 54.079 -6.116 -13.323 1.00 0.00 O ATOM 535 OD2 ASP A 36 54.894 -6.961 -15.172 1.00 0.00 O ATOM 0 H ASP A 36 56.048 -5.838 -11.069 1.00 0.00 H new ATOM 0 HA ASP A 36 58.206 -6.388 -12.966 1.00 0.00 H new ATOM 0 HB2 ASP A 36 56.763 -7.900 -13.849 1.00 0.00 H new ATOM 0 HB3 ASP A 36 55.922 -7.728 -12.321 1.00 0.00 H new ATOM 540 N CYS A 37 56.462 -3.746 -13.143 1.00 0.00 N ATOM 541 CA CYS A 37 56.198 -2.529 -13.909 1.00 0.00 C ATOM 542 C CYS A 37 57.098 -1.389 -13.452 1.00 0.00 C ATOM 543 O CYS A 37 57.601 -0.615 -14.263 1.00 0.00 O ATOM 544 CB CYS A 37 54.739 -2.088 -13.742 1.00 0.00 C ATOM 545 SG CYS A 37 53.510 -3.371 -14.065 1.00 0.00 S ATOM 0 H CYS A 37 56.229 -3.682 -12.152 1.00 0.00 H new ATOM 0 HA CYS A 37 56.400 -2.758 -14.955 1.00 0.00 H new ATOM 0 HB2 CYS A 37 54.600 -1.722 -12.725 1.00 0.00 H new ATOM 0 HB3 CYS A 37 54.550 -1.249 -14.412 1.00 0.00 H new ATOM 0 HG CYS A 37 54.051 -4.541 -13.899 1.00 0.00 H new ATOM 550 N HIS A 38 57.275 -1.300 -12.134 1.00 0.00 N ATOM 551 CA HIS A 38 57.920 -0.162 -11.485 1.00 0.00 C ATOM 552 C HIS A 38 57.133 1.114 -11.742 1.00 0.00 C ATOM 553 O HIS A 38 57.649 2.224 -11.626 1.00 0.00 O ATOM 554 CB HIS A 38 59.386 -0.030 -11.900 1.00 0.00 C ATOM 555 CG HIS A 38 60.276 -0.924 -11.095 1.00 0.00 C ATOM 556 ND1 HIS A 38 61.002 -1.960 -11.630 1.00 0.00 N ATOM 557 CD2 HIS A 38 60.518 -0.948 -9.767 1.00 0.00 C ATOM 558 CE1 HIS A 38 61.648 -2.586 -10.663 1.00 0.00 C ATOM 559 NE2 HIS A 38 61.370 -1.992 -9.519 1.00 0.00 N ATOM 0 H HIS A 38 56.971 -2.023 -11.482 1.00 0.00 H new ATOM 0 HA HIS A 38 57.921 -0.339 -10.410 1.00 0.00 H new ATOM 0 HB2 HIS A 38 59.487 -0.274 -12.958 1.00 0.00 H new ATOM 0 HB3 HIS A 38 59.706 1.005 -11.779 1.00 0.00 H new ATOM 0 HD2 HIS A 38 60.113 -0.267 -9.033 1.00 0.00 H new ATOM 0 HE1 HIS A 38 62.296 -3.441 -10.788 1.00 0.00 H new ATOM 0 HE2 HIS A 38 61.729 -2.264 -8.604 1.00 0.00 H new ATOM 568 N GLN A 39 55.860 0.929 -12.063 1.00 0.00 N ATOM 569 CA GLN A 39 54.924 2.022 -12.193 1.00 0.00 C ATOM 570 C GLN A 39 53.947 1.971 -11.024 1.00 0.00 C ATOM 571 O GLN A 39 53.709 0.894 -10.465 1.00 0.00 O ATOM 572 CB GLN A 39 54.188 1.938 -13.535 1.00 0.00 C ATOM 573 CG GLN A 39 55.109 2.104 -14.734 1.00 0.00 C ATOM 574 CD GLN A 39 54.362 2.143 -16.050 1.00 0.00 C ATOM 575 OE1 GLN A 39 53.940 3.207 -16.505 1.00 0.00 O ATOM 576 NE2 GLN A 39 54.204 0.989 -16.678 1.00 0.00 N ATOM 0 H GLN A 39 55.452 0.011 -12.240 1.00 0.00 H new ATOM 0 HA GLN A 39 55.457 2.973 -12.172 1.00 0.00 H new ATOM 0 HB2 GLN A 39 53.681 0.975 -13.605 1.00 0.00 H new ATOM 0 HB3 GLN A 39 53.417 2.707 -13.568 1.00 0.00 H new ATOM 0 HG2 GLN A 39 55.683 3.024 -14.620 1.00 0.00 H new ATOM 0 HG3 GLN A 39 55.825 1.282 -14.753 1.00 0.00 H new ATOM 0 HE21 GLN A 39 54.569 0.130 -16.266 1.00 0.00 H new ATOM 0 HE22 GLN A 39 53.717 0.958 -17.574 1.00 0.00 H new ATOM 585 N PRO A 40 53.399 3.128 -10.621 1.00 0.00 N ATOM 586 CA PRO A 40 52.531 3.236 -9.439 1.00 0.00 C ATOM 587 C PRO A 40 51.289 2.350 -9.513 1.00 0.00 C ATOM 588 O PRO A 40 50.660 2.218 -10.565 1.00 0.00 O ATOM 589 CB PRO A 40 52.126 4.718 -9.416 1.00 0.00 C ATOM 590 CG PRO A 40 52.395 5.215 -10.793 1.00 0.00 C ATOM 591 CD PRO A 40 53.576 4.431 -11.283 1.00 0.00 C ATOM 0 HA PRO A 40 53.052 2.903 -8.542 1.00 0.00 H new ATOM 0 HB2 PRO A 40 51.075 4.835 -9.153 1.00 0.00 H new ATOM 0 HB3 PRO A 40 52.703 5.273 -8.677 1.00 0.00 H new ATOM 0 HG2 PRO A 40 51.530 5.065 -11.439 1.00 0.00 H new ATOM 0 HG3 PRO A 40 52.609 6.284 -10.789 1.00 0.00 H new ATOM 0 HD2 PRO A 40 53.576 4.336 -12.369 1.00 0.00 H new ATOM 0 HD3 PRO A 40 54.518 4.902 -11.004 1.00 0.00 H new ATOM 599 N LEU A 41 50.957 1.735 -8.386 1.00 0.00 N ATOM 600 CA LEU A 41 49.744 0.943 -8.269 1.00 0.00 C ATOM 601 C LEU A 41 48.551 1.841 -7.992 1.00 0.00 C ATOM 602 O LEU A 41 48.701 2.971 -7.521 1.00 0.00 O ATOM 603 CB LEU A 41 49.879 -0.091 -7.148 1.00 0.00 C ATOM 604 CG LEU A 41 50.870 -1.222 -7.418 1.00 0.00 C ATOM 605 CD1 LEU A 41 50.969 -2.138 -6.211 1.00 0.00 C ATOM 606 CD2 LEU A 41 50.451 -2.011 -8.648 1.00 0.00 C ATOM 0 H LEU A 41 51.517 1.771 -7.534 1.00 0.00 H new ATOM 0 HA LEU A 41 49.589 0.421 -9.213 1.00 0.00 H new ATOM 0 HB2 LEU A 41 50.181 0.424 -6.236 1.00 0.00 H new ATOM 0 HB3 LEU A 41 48.898 -0.527 -6.959 1.00 0.00 H new ATOM 0 HG LEU A 41 51.851 -0.786 -7.604 1.00 0.00 H new ATOM 0 HD11 LEU A 41 51.679 -2.939 -6.419 1.00 0.00 H new ATOM 0 HD12 LEU A 41 51.309 -1.567 -5.348 1.00 0.00 H new ATOM 0 HD13 LEU A 41 49.990 -2.567 -5.999 1.00 0.00 H new ATOM 0 HD21 LEU A 41 51.167 -2.813 -8.827 1.00 0.00 H new ATOM 0 HD22 LEU A 41 49.461 -2.438 -8.487 1.00 0.00 H new ATOM 0 HD23 LEU A 41 50.424 -1.349 -9.513 1.00 0.00 H new ATOM 618 N GLN A 42 47.370 1.336 -8.285 1.00 0.00 N ATOM 619 CA GLN A 42 46.152 2.070 -8.032 1.00 0.00 C ATOM 620 C GLN A 42 45.574 1.643 -6.690 1.00 0.00 C ATOM 621 O GLN A 42 45.144 0.501 -6.526 1.00 0.00 O ATOM 622 CB GLN A 42 45.147 1.824 -9.154 1.00 0.00 C ATOM 623 CG GLN A 42 44.030 2.847 -9.206 1.00 0.00 C ATOM 624 CD GLN A 42 43.091 2.620 -10.371 1.00 0.00 C ATOM 625 OE1 GLN A 42 42.846 1.486 -10.777 1.00 0.00 O ATOM 626 NE2 GLN A 42 42.580 3.702 -10.930 1.00 0.00 N ATOM 0 H GLN A 42 47.230 0.415 -8.701 1.00 0.00 H new ATOM 0 HA GLN A 42 46.371 3.137 -8.000 1.00 0.00 H new ATOM 0 HB2 GLN A 42 45.674 1.825 -10.108 1.00 0.00 H new ATOM 0 HB3 GLN A 42 44.713 0.832 -9.030 1.00 0.00 H new ATOM 0 HG2 GLN A 42 43.464 2.810 -8.275 1.00 0.00 H new ATOM 0 HG3 GLN A 42 44.460 3.846 -9.279 1.00 0.00 H new ATOM 0 HE21 GLN A 42 42.810 4.624 -10.560 1.00 0.00 H new ATOM 0 HE22 GLN A 42 41.955 3.615 -11.731 1.00 0.00 H new ATOM 635 N VAL A 43 45.609 2.549 -5.725 1.00 0.00 N ATOM 636 CA VAL A 43 45.108 2.263 -4.390 1.00 0.00 C ATOM 637 C VAL A 43 43.585 2.324 -4.374 1.00 0.00 C ATOM 638 O VAL A 43 42.992 3.405 -4.415 1.00 0.00 O ATOM 639 CB VAL A 43 45.680 3.249 -3.348 1.00 0.00 C ATOM 640 CG1 VAL A 43 45.225 2.880 -1.944 1.00 0.00 C ATOM 641 CG2 VAL A 43 47.202 3.291 -3.429 1.00 0.00 C ATOM 0 H VAL A 43 45.981 3.492 -5.842 1.00 0.00 H new ATOM 0 HA VAL A 43 45.434 1.258 -4.123 1.00 0.00 H new ATOM 0 HB VAL A 43 45.297 4.244 -3.575 1.00 0.00 H new ATOM 0 HG11 VAL A 43 45.641 3.589 -1.229 1.00 0.00 H new ATOM 0 HG12 VAL A 43 44.137 2.911 -1.894 1.00 0.00 H new ATOM 0 HG13 VAL A 43 45.571 1.875 -1.702 1.00 0.00 H new ATOM 0 HG21 VAL A 43 47.587 3.991 -2.687 1.00 0.00 H new ATOM 0 HG22 VAL A 43 47.604 2.297 -3.233 1.00 0.00 H new ATOM 0 HG23 VAL A 43 47.505 3.615 -4.425 1.00 0.00 H new ATOM 651 N LEU A 44 42.956 1.161 -4.341 1.00 0.00 N ATOM 652 CA LEU A 44 41.505 1.077 -4.374 1.00 0.00 C ATOM 653 C LEU A 44 40.927 1.013 -2.971 1.00 0.00 C ATOM 654 O LEU A 44 41.322 0.171 -2.167 1.00 0.00 O ATOM 655 CB LEU A 44 41.056 -0.156 -5.162 1.00 0.00 C ATOM 656 CG LEU A 44 41.522 -0.208 -6.614 1.00 0.00 C ATOM 657 CD1 LEU A 44 40.933 -1.418 -7.318 1.00 0.00 C ATOM 658 CD2 LEU A 44 41.134 1.070 -7.331 1.00 0.00 C ATOM 0 H LEU A 44 43.429 0.259 -4.291 1.00 0.00 H new ATOM 0 HA LEU A 44 41.136 1.977 -4.866 1.00 0.00 H new ATOM 0 HB2 LEU A 44 41.419 -1.047 -4.649 1.00 0.00 H new ATOM 0 HB3 LEU A 44 39.967 -0.201 -5.145 1.00 0.00 H new ATOM 0 HG LEU A 44 42.608 -0.300 -6.631 1.00 0.00 H new ATOM 0 HD11 LEU A 44 41.276 -1.440 -8.353 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.255 -2.327 -6.810 1.00 0.00 H new ATOM 0 HD13 LEU A 44 39.845 -1.357 -7.297 1.00 0.00 H new ATOM 0 HD21 LEU A 44 41.471 1.023 -8.367 1.00 0.00 H new ATOM 0 HD22 LEU A 44 40.050 1.186 -7.307 1.00 0.00 H new ATOM 0 HD23 LEU A 44 41.601 1.921 -6.836 1.00 0.00 H new ATOM 670 N LYS A 45 40.001 1.910 -2.679 1.00 0.00 N ATOM 671 CA LYS A 45 39.253 1.843 -1.438 1.00 0.00 C ATOM 672 C LYS A 45 37.914 1.173 -1.698 1.00 0.00 C ATOM 673 O LYS A 45 37.005 1.782 -2.258 1.00 0.00 O ATOM 674 CB LYS A 45 39.024 3.232 -0.835 1.00 0.00 C ATOM 675 CG LYS A 45 40.294 3.957 -0.418 1.00 0.00 C ATOM 676 CD LYS A 45 39.964 5.193 0.406 1.00 0.00 C ATOM 677 CE LYS A 45 41.208 5.979 0.785 1.00 0.00 C ATOM 678 NZ LYS A 45 41.835 6.632 -0.393 1.00 0.00 N ATOM 0 H LYS A 45 39.750 2.692 -3.284 1.00 0.00 H new ATOM 0 HA LYS A 45 39.836 1.263 -0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 45 38.492 3.846 -1.562 1.00 0.00 H new ATOM 0 HB3 LYS A 45 38.375 3.134 0.035 1.00 0.00 H new ATOM 0 HG2 LYS A 45 40.928 3.286 0.162 1.00 0.00 H new ATOM 0 HG3 LYS A 45 40.861 4.245 -1.303 1.00 0.00 H new ATOM 0 HD2 LYS A 45 39.289 5.835 -0.160 1.00 0.00 H new ATOM 0 HD3 LYS A 45 39.436 4.894 1.311 1.00 0.00 H new ATOM 0 HE2 LYS A 45 40.947 6.737 1.523 1.00 0.00 H new ATOM 0 HE3 LYS A 45 41.929 5.311 1.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 42.597 7.265 -0.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 42.229 5.905 -1.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 41.118 7.184 -0.906 1.00 0.00 H new ATOM 692 N ALA A 46 37.803 -0.088 -1.315 1.00 0.00 N ATOM 693 CA ALA A 46 36.575 -0.842 -1.523 1.00 0.00 C ATOM 694 C ALA A 46 35.648 -0.688 -0.324 1.00 0.00 C ATOM 695 O ALA A 46 34.829 -1.566 -0.051 1.00 0.00 O ATOM 696 CB ALA A 46 36.898 -2.311 -1.762 1.00 0.00 C ATOM 0 H ALA A 46 38.548 -0.613 -0.858 1.00 0.00 H new ATOM 0 HA ALA A 46 36.066 -0.449 -2.403 1.00 0.00 H new ATOM 0 HB1 ALA A 46 35.973 -2.866 -1.916 1.00 0.00 H new ATOM 0 HB2 ALA A 46 37.530 -2.406 -2.645 1.00 0.00 H new ATOM 0 HB3 ALA A 46 37.423 -2.714 -0.896 1.00 0.00 H new ATOM 702 N CYS A 47 35.769 0.462 0.353 1.00 0.00 N ATOM 703 CA CYS A 47 35.056 0.748 1.601 1.00 0.00 C ATOM 704 C CYS A 47 35.052 -0.461 2.533 1.00 0.00 C ATOM 705 O CYS A 47 34.081 -1.216 2.605 1.00 0.00 O ATOM 706 CB CYS A 47 33.634 1.272 1.341 1.00 0.00 C ATOM 707 SG CYS A 47 32.649 0.301 0.174 1.00 0.00 S ATOM 0 H CYS A 47 36.371 1.226 0.045 1.00 0.00 H new ATOM 0 HA CYS A 47 35.600 1.546 2.107 1.00 0.00 H new ATOM 0 HB2 CYS A 47 33.102 1.315 2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 47 33.704 2.294 0.968 1.00 0.00 H new ATOM 0 HG CYS A 47 33.239 -0.836 -0.051 1.00 0.00 H new ATOM 713 N GLY A 48 36.157 -0.634 3.239 1.00 0.00 N ATOM 714 CA GLY A 48 36.341 -1.799 4.074 1.00 0.00 C ATOM 715 C GLY A 48 37.708 -2.406 3.851 1.00 0.00 C ATOM 716 O GLY A 48 38.512 -2.510 4.779 1.00 0.00 O ATOM 0 H GLY A 48 36.939 0.021 3.247 1.00 0.00 H new ATOM 0 HA2 GLY A 48 36.227 -1.523 5.122 1.00 0.00 H new ATOM 0 HA3 GLY A 48 35.570 -2.537 3.853 1.00 0.00 H new ATOM 720 N ALA A 49 37.971 -2.794 2.614 1.00 0.00 N ATOM 721 CA ALA A 49 39.271 -3.319 2.233 1.00 0.00 C ATOM 722 C ALA A 49 39.960 -2.381 1.245 1.00 0.00 C ATOM 723 O ALA A 49 39.309 -1.558 0.597 1.00 0.00 O ATOM 724 CB ALA A 49 39.126 -4.710 1.631 1.00 0.00 C ATOM 0 H ALA A 49 37.295 -2.754 1.851 1.00 0.00 H new ATOM 0 HA ALA A 49 39.889 -3.390 3.128 1.00 0.00 H new ATOM 0 HB1 ALA A 49 40.109 -5.089 1.351 1.00 0.00 H new ATOM 0 HB2 ALA A 49 38.674 -5.378 2.364 1.00 0.00 H new ATOM 0 HB3 ALA A 49 38.491 -4.659 0.747 1.00 0.00 H new ATOM 730 N VAL A 50 41.275 -2.503 1.147 1.00 0.00 N ATOM 731 CA VAL A 50 42.055 -1.710 0.210 1.00 0.00 C ATOM 732 C VAL A 50 42.734 -2.630 -0.795 1.00 0.00 C ATOM 733 O VAL A 50 43.448 -3.557 -0.407 1.00 0.00 O ATOM 734 CB VAL A 50 43.127 -0.867 0.940 1.00 0.00 C ATOM 735 CG1 VAL A 50 43.938 -0.046 -0.050 1.00 0.00 C ATOM 736 CG2 VAL A 50 42.487 0.036 1.983 1.00 0.00 C ATOM 0 H VAL A 50 41.828 -3.149 1.710 1.00 0.00 H new ATOM 0 HA VAL A 50 41.376 -1.029 -0.304 1.00 0.00 H new ATOM 0 HB VAL A 50 43.804 -1.553 1.450 1.00 0.00 H new ATOM 0 HG11 VAL A 50 44.685 0.538 0.488 1.00 0.00 H new ATOM 0 HG12 VAL A 50 44.436 -0.713 -0.754 1.00 0.00 H new ATOM 0 HG13 VAL A 50 43.275 0.626 -0.595 1.00 0.00 H new ATOM 0 HG21 VAL A 50 43.260 0.619 2.483 1.00 0.00 H new ATOM 0 HG22 VAL A 50 41.782 0.710 1.497 1.00 0.00 H new ATOM 0 HG23 VAL A 50 41.960 -0.573 2.717 1.00 0.00 H new ATOM 746 N ASP A 51 42.508 -2.392 -2.080 1.00 0.00 N ATOM 747 CA ASP A 51 43.070 -3.253 -3.107 1.00 0.00 C ATOM 748 C ASP A 51 44.206 -2.562 -3.842 1.00 0.00 C ATOM 749 O ASP A 51 44.045 -1.456 -4.362 1.00 0.00 O ATOM 750 CB ASP A 51 41.998 -3.701 -4.108 1.00 0.00 C ATOM 751 CG ASP A 51 41.009 -4.688 -3.516 1.00 0.00 C ATOM 752 OD1 ASP A 51 41.393 -5.852 -3.277 1.00 0.00 O ATOM 753 OD2 ASP A 51 39.841 -4.306 -3.296 1.00 0.00 O ATOM 0 H ASP A 51 41.945 -1.618 -2.432 1.00 0.00 H new ATOM 0 HA ASP A 51 43.465 -4.136 -2.605 1.00 0.00 H new ATOM 0 HB2 ASP A 51 41.458 -2.826 -4.469 1.00 0.00 H new ATOM 0 HB3 ASP A 51 42.483 -4.155 -4.972 1.00 0.00 H new ATOM 758 N TYR A 52 45.362 -3.207 -3.857 1.00 0.00 N ATOM 759 CA TYR A 52 46.492 -2.735 -4.639 1.00 0.00 C ATOM 760 C TYR A 52 46.348 -3.237 -6.068 1.00 0.00 C ATOM 761 O TYR A 52 46.666 -4.388 -6.369 1.00 0.00 O ATOM 762 CB TYR A 52 47.815 -3.223 -4.039 1.00 0.00 C ATOM 763 CG TYR A 52 48.072 -2.749 -2.621 1.00 0.00 C ATOM 764 CD1 TYR A 52 48.666 -1.516 -2.378 1.00 0.00 C ATOM 765 CD2 TYR A 52 47.731 -3.537 -1.527 1.00 0.00 C ATOM 766 CE1 TYR A 52 48.912 -1.083 -1.088 1.00 0.00 C ATOM 767 CE2 TYR A 52 47.972 -3.109 -0.236 1.00 0.00 C ATOM 768 CZ TYR A 52 48.562 -1.885 -0.021 1.00 0.00 C ATOM 769 OH TYR A 52 48.808 -1.465 1.267 1.00 0.00 O ATOM 0 H TYR A 52 45.542 -4.063 -3.333 1.00 0.00 H new ATOM 0 HA TYR A 52 46.502 -1.645 -4.628 1.00 0.00 H new ATOM 0 HB2 TYR A 52 47.826 -4.313 -4.053 1.00 0.00 H new ATOM 0 HB3 TYR A 52 48.634 -2.888 -4.675 1.00 0.00 H new ATOM 0 HD1 TYR A 52 48.940 -0.885 -3.211 1.00 0.00 H new ATOM 0 HD2 TYR A 52 47.270 -4.500 -1.690 1.00 0.00 H new ATOM 0 HE1 TYR A 52 49.375 -0.123 -0.917 1.00 0.00 H new ATOM 0 HE2 TYR A 52 47.698 -3.733 0.602 1.00 0.00 H new ATOM 0 HH TYR A 52 48.693 -0.493 1.322 1.00 0.00 H new ATOM 779 N PHE A 53 45.846 -2.387 -6.945 1.00 0.00 N ATOM 780 CA PHE A 53 45.523 -2.801 -8.297 1.00 0.00 C ATOM 781 C PHE A 53 46.605 -2.371 -9.274 1.00 0.00 C ATOM 782 O PHE A 53 46.996 -1.203 -9.314 1.00 0.00 O ATOM 783 CB PHE A 53 44.166 -2.222 -8.708 1.00 0.00 C ATOM 784 CG PHE A 53 43.710 -2.625 -10.083 1.00 0.00 C ATOM 785 CD1 PHE A 53 43.447 -3.953 -10.380 1.00 0.00 C ATOM 786 CD2 PHE A 53 43.531 -1.674 -11.072 1.00 0.00 C ATOM 787 CE1 PHE A 53 43.017 -4.322 -11.641 1.00 0.00 C ATOM 788 CE2 PHE A 53 43.103 -2.036 -12.333 1.00 0.00 C ATOM 789 CZ PHE A 53 42.845 -3.362 -12.617 1.00 0.00 C ATOM 0 H PHE A 53 45.653 -1.406 -6.745 1.00 0.00 H new ATOM 0 HA PHE A 53 45.467 -3.889 -8.321 1.00 0.00 H new ATOM 0 HB2 PHE A 53 43.416 -2.537 -7.983 1.00 0.00 H new ATOM 0 HB3 PHE A 53 44.219 -1.134 -8.660 1.00 0.00 H new ATOM 0 HD1 PHE A 53 43.579 -4.707 -9.618 1.00 0.00 H new ATOM 0 HD2 PHE A 53 43.729 -0.635 -10.854 1.00 0.00 H new ATOM 0 HE1 PHE A 53 42.816 -5.360 -11.862 1.00 0.00 H new ATOM 0 HE2 PHE A 53 42.970 -1.283 -13.096 1.00 0.00 H new ATOM 0 HZ PHE A 53 42.509 -3.648 -13.603 1.00 0.00 H new ATOM 799 N CYS A 54 47.101 -3.320 -10.050 1.00 0.00 N ATOM 800 CA CYS A 54 48.065 -3.017 -11.087 1.00 0.00 C ATOM 801 C CYS A 54 47.319 -2.673 -12.367 1.00 0.00 C ATOM 802 O CYS A 54 47.007 -3.554 -13.177 1.00 0.00 O ATOM 803 CB CYS A 54 49.003 -4.214 -11.308 1.00 0.00 C ATOM 804 SG CYS A 54 50.334 -3.928 -12.505 1.00 0.00 S ATOM 0 H CYS A 54 46.850 -4.306 -9.979 1.00 0.00 H new ATOM 0 HA CYS A 54 48.675 -2.165 -10.786 1.00 0.00 H new ATOM 0 HB2 CYS A 54 49.447 -4.491 -10.352 1.00 0.00 H new ATOM 0 HB3 CYS A 54 48.410 -5.065 -11.642 1.00 0.00 H new ATOM 0 HG CYS A 54 51.465 -4.320 -11.998 1.00 0.00 H new ATOM 809 N GLN A 55 47.003 -1.393 -12.527 1.00 0.00 N ATOM 810 CA GLN A 55 46.275 -0.931 -13.696 1.00 0.00 C ATOM 811 C GLN A 55 47.201 -0.883 -14.899 1.00 0.00 C ATOM 812 O GLN A 55 47.903 0.099 -15.114 1.00 0.00 O ATOM 813 CB GLN A 55 45.651 0.445 -13.437 1.00 0.00 C ATOM 814 CG GLN A 55 44.954 1.046 -14.648 1.00 0.00 C ATOM 815 CD GLN A 55 44.310 2.383 -14.346 1.00 0.00 C ATOM 816 OE1 GLN A 55 43.131 2.456 -13.999 1.00 0.00 O ATOM 817 NE2 GLN A 55 45.080 3.454 -14.470 1.00 0.00 N ATOM 0 H GLN A 55 47.241 -0.659 -11.860 1.00 0.00 H new ATOM 0 HA GLN A 55 45.467 -1.633 -13.905 1.00 0.00 H new ATOM 0 HB2 GLN A 55 44.932 0.359 -12.622 1.00 0.00 H new ATOM 0 HB3 GLN A 55 46.431 1.129 -13.103 1.00 0.00 H new ATOM 0 HG2 GLN A 55 45.677 1.169 -15.455 1.00 0.00 H new ATOM 0 HG3 GLN A 55 44.193 0.353 -15.005 1.00 0.00 H new ATOM 0 HE21 GLN A 55 46.053 3.352 -14.760 1.00 0.00 H new ATOM 0 HE22 GLN A 55 44.700 4.380 -14.275 1.00 0.00 H new ATOM 826 N HIS A 56 47.181 -1.967 -15.665 1.00 0.00 N ATOM 827 CA HIS A 56 48.030 -2.152 -16.845 1.00 0.00 C ATOM 828 C HIS A 56 47.712 -3.495 -17.490 1.00 0.00 C ATOM 829 O HIS A 56 48.491 -4.012 -18.288 1.00 0.00 O ATOM 830 CB HIS A 56 49.532 -2.107 -16.496 1.00 0.00 C ATOM 831 CG HIS A 56 50.142 -0.737 -16.578 1.00 0.00 C ATOM 832 ND1 HIS A 56 49.979 0.093 -17.662 1.00 0.00 N ATOM 833 CD2 HIS A 56 50.892 -0.043 -15.688 1.00 0.00 C ATOM 834 CE1 HIS A 56 50.595 1.234 -17.439 1.00 0.00 C ATOM 835 NE2 HIS A 56 51.157 1.183 -16.246 1.00 0.00 N ATOM 0 H HIS A 56 46.564 -2.759 -15.484 1.00 0.00 H new ATOM 0 HA HIS A 56 47.820 -1.332 -17.532 1.00 0.00 H new ATOM 0 HB2 HIS A 56 49.671 -2.495 -15.487 1.00 0.00 H new ATOM 0 HB3 HIS A 56 50.070 -2.773 -17.170 1.00 0.00 H new ATOM 0 HD1 HIS A 56 49.460 -0.140 -18.509 1.00 0.00 H new ATOM 0 HD2 HIS A 56 51.220 -0.390 -14.719 1.00 0.00 H new ATOM 0 HE1 HIS A 56 50.634 2.072 -18.119 1.00 0.00 H new ATOM 844 N GLY A 57 46.562 -4.057 -17.134 1.00 0.00 N ATOM 845 CA GLY A 57 46.187 -5.366 -17.634 1.00 0.00 C ATOM 846 C GLY A 57 46.873 -6.490 -16.880 1.00 0.00 C ATOM 847 O GLY A 57 47.001 -7.601 -17.389 1.00 0.00 O ATOM 0 H GLY A 57 45.882 -3.628 -16.507 1.00 0.00 H new ATOM 0 HA2 GLY A 57 45.106 -5.486 -17.556 1.00 0.00 H new ATOM 0 HA3 GLY A 57 46.440 -5.434 -18.692 1.00 0.00 H new ATOM 851 N HIS A 58 47.317 -6.205 -15.660 1.00 0.00 N ATOM 852 CA HIS A 58 48.035 -7.201 -14.866 1.00 0.00 C ATOM 853 C HIS A 58 47.116 -7.874 -13.851 1.00 0.00 C ATOM 854 O HIS A 58 47.038 -9.103 -13.796 1.00 0.00 O ATOM 855 CB HIS A 58 49.242 -6.570 -14.158 1.00 0.00 C ATOM 856 CG HIS A 58 50.395 -6.268 -15.071 1.00 0.00 C ATOM 857 ND1 HIS A 58 51.620 -5.754 -14.632 1.00 0.00 N ATOM 858 CD2 HIS A 58 50.504 -6.409 -16.416 1.00 0.00 C ATOM 859 CE1 HIS A 58 52.407 -5.606 -15.701 1.00 0.00 C ATOM 860 NE2 HIS A 58 51.755 -5.993 -16.773 1.00 0.00 N ATOM 0 H HIS A 58 47.195 -5.302 -15.201 1.00 0.00 H new ATOM 0 HA HIS A 58 48.396 -7.967 -15.552 1.00 0.00 H new ATOM 0 HB2 HIS A 58 48.924 -5.647 -13.673 1.00 0.00 H new ATOM 0 HB3 HIS A 58 49.582 -7.243 -13.371 1.00 0.00 H new ATOM 0 HD1 HIS A 58 51.868 -5.532 -13.668 1.00 0.00 H new ATOM 0 HD2 HIS A 58 49.741 -6.782 -17.083 1.00 0.00 H new ATOM 0 HE1 HIS A 58 53.419 -5.228 -15.686 1.00 0.00 H new ATOM 868 N GLY A 59 46.424 -7.071 -13.052 1.00 0.00 N ATOM 869 CA GLY A 59 45.511 -7.618 -12.065 1.00 0.00 C ATOM 870 C GLY A 59 45.723 -7.011 -10.693 1.00 0.00 C ATOM 871 O GLY A 59 46.333 -5.947 -10.570 1.00 0.00 O ATOM 0 H GLY A 59 46.478 -6.053 -13.069 1.00 0.00 H new ATOM 0 HA2 GLY A 59 44.484 -7.441 -12.384 1.00 0.00 H new ATOM 0 HA3 GLY A 59 45.645 -8.698 -12.007 1.00 0.00 H new ATOM 875 N LEU A 60 45.222 -7.680 -9.665 1.00 0.00 N ATOM 876 CA LEU A 60 45.371 -7.201 -8.298 1.00 0.00 C ATOM 877 C LEU A 60 46.624 -7.794 -7.671 1.00 0.00 C ATOM 878 O LEU A 60 46.882 -8.994 -7.788 1.00 0.00 O ATOM 879 CB LEU A 60 44.140 -7.547 -7.447 1.00 0.00 C ATOM 880 CG LEU A 60 42.861 -6.760 -7.766 1.00 0.00 C ATOM 881 CD1 LEU A 60 42.246 -7.211 -9.084 1.00 0.00 C ATOM 882 CD2 LEU A 60 41.856 -6.902 -6.637 1.00 0.00 C ATOM 0 H LEU A 60 44.708 -8.557 -9.751 1.00 0.00 H new ATOM 0 HA LEU A 60 45.463 -6.115 -8.329 1.00 0.00 H new ATOM 0 HB2 LEU A 60 43.928 -8.610 -7.565 1.00 0.00 H new ATOM 0 HB3 LEU A 60 44.390 -7.386 -6.398 1.00 0.00 H new ATOM 0 HG LEU A 60 43.132 -5.709 -7.866 1.00 0.00 H new ATOM 0 HD11 LEU A 60 41.342 -6.634 -9.280 1.00 0.00 H new ATOM 0 HD12 LEU A 60 42.960 -7.052 -9.892 1.00 0.00 H new ATOM 0 HD13 LEU A 60 41.995 -8.270 -9.025 1.00 0.00 H new ATOM 0 HD21 LEU A 60 40.955 -6.338 -6.879 1.00 0.00 H new ATOM 0 HD22 LEU A 60 41.602 -7.954 -6.506 1.00 0.00 H new ATOM 0 HD23 LEU A 60 42.289 -6.516 -5.714 1.00 0.00 H new ATOM 894 N ILE A 61 47.401 -6.952 -7.012 1.00 0.00 N ATOM 895 CA ILE A 61 48.678 -7.365 -6.453 1.00 0.00 C ATOM 896 C ILE A 61 48.532 -7.746 -4.984 1.00 0.00 C ATOM 897 O ILE A 61 47.837 -7.073 -4.223 1.00 0.00 O ATOM 898 CB ILE A 61 49.732 -6.242 -6.591 1.00 0.00 C ATOM 899 CG1 ILE A 61 49.880 -5.821 -8.056 1.00 0.00 C ATOM 900 CG2 ILE A 61 51.079 -6.684 -6.032 1.00 0.00 C ATOM 901 CD1 ILE A 61 50.344 -6.936 -8.971 1.00 0.00 C ATOM 0 H ILE A 61 47.169 -5.972 -6.850 1.00 0.00 H new ATOM 0 HA ILE A 61 49.013 -8.237 -7.015 1.00 0.00 H new ATOM 0 HB ILE A 61 49.387 -5.385 -6.013 1.00 0.00 H new ATOM 0 HG12 ILE A 61 48.922 -5.445 -8.414 1.00 0.00 H new ATOM 0 HG13 ILE A 61 50.589 -4.995 -8.117 1.00 0.00 H new ATOM 0 HG21 ILE A 61 51.802 -5.875 -6.142 1.00 0.00 H new ATOM 0 HG22 ILE A 61 50.971 -6.933 -4.976 1.00 0.00 H new ATOM 0 HG23 ILE A 61 51.429 -7.560 -6.577 1.00 0.00 H new ATOM 0 HD11 ILE A 61 50.425 -6.560 -9.991 1.00 0.00 H new ATOM 0 HD12 ILE A 61 51.317 -7.297 -8.639 1.00 0.00 H new ATOM 0 HD13 ILE A 61 49.624 -7.754 -8.942 1.00 0.00 H new ATOM 913 N SER A 62 49.165 -8.847 -4.602 1.00 0.00 N ATOM 914 CA SER A 62 49.212 -9.269 -3.211 1.00 0.00 C ATOM 915 C SER A 62 49.998 -8.249 -2.387 1.00 0.00 C ATOM 916 O SER A 62 50.944 -7.647 -2.893 1.00 0.00 O ATOM 917 CB SER A 62 49.869 -10.643 -3.125 1.00 0.00 C ATOM 918 OG SER A 62 49.339 -11.517 -4.111 1.00 0.00 O ATOM 0 H SER A 62 49.657 -9.468 -5.244 1.00 0.00 H new ATOM 0 HA SER A 62 48.200 -9.332 -2.811 1.00 0.00 H new ATOM 0 HB2 SER A 62 50.946 -10.545 -3.260 1.00 0.00 H new ATOM 0 HB3 SER A 62 49.709 -11.066 -2.133 1.00 0.00 H new ATOM 0 HG SER A 62 49.774 -12.392 -4.040 1.00 0.00 H new ATOM 924 N LYS A 63 49.621 -8.064 -1.124 1.00 0.00 N ATOM 925 CA LYS A 63 50.199 -6.998 -0.305 1.00 0.00 C ATOM 926 C LYS A 63 51.713 -7.147 -0.168 1.00 0.00 C ATOM 927 O LYS A 63 52.449 -6.175 -0.315 1.00 0.00 O ATOM 928 CB LYS A 63 49.572 -6.962 1.089 1.00 0.00 C ATOM 929 CG LYS A 63 49.577 -5.568 1.703 1.00 0.00 C ATOM 930 CD LYS A 63 49.580 -5.610 3.220 1.00 0.00 C ATOM 931 CE LYS A 63 50.962 -5.962 3.755 1.00 0.00 C ATOM 932 NZ LYS A 63 51.009 -5.969 5.240 1.00 0.00 N ATOM 0 H LYS A 63 48.922 -8.634 -0.647 1.00 0.00 H new ATOM 0 HA LYS A 63 49.982 -6.062 -0.820 1.00 0.00 H new ATOM 0 HB2 LYS A 63 48.546 -7.324 1.030 1.00 0.00 H new ATOM 0 HB3 LYS A 63 50.114 -7.644 1.744 1.00 0.00 H new ATOM 0 HG2 LYS A 63 50.454 -5.022 1.355 1.00 0.00 H new ATOM 0 HG3 LYS A 63 48.702 -5.018 1.358 1.00 0.00 H new ATOM 0 HD2 LYS A 63 49.269 -4.643 3.614 1.00 0.00 H new ATOM 0 HD3 LYS A 63 48.854 -6.344 3.568 1.00 0.00 H new ATOM 0 HE2 LYS A 63 51.255 -6.943 3.380 1.00 0.00 H new ATOM 0 HE3 LYS A 63 51.690 -5.245 3.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 51.996 -6.062 5.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 50.611 -5.080 5.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 50.453 -6.770 5.601 1.00 0.00 H new ATOM 946 N LYS A 64 52.183 -8.363 0.101 1.00 0.00 N ATOM 947 CA LYS A 64 53.616 -8.591 0.282 1.00 0.00 C ATOM 948 C LYS A 64 54.328 -8.729 -1.059 1.00 0.00 C ATOM 949 O LYS A 64 55.523 -9.020 -1.113 1.00 0.00 O ATOM 950 CB LYS A 64 53.881 -9.824 1.148 1.00 0.00 C ATOM 951 CG LYS A 64 53.539 -9.622 2.617 1.00 0.00 C ATOM 952 CD LYS A 64 54.343 -10.555 3.514 1.00 0.00 C ATOM 953 CE LYS A 64 53.962 -12.014 3.322 1.00 0.00 C ATOM 954 NZ LYS A 64 52.618 -12.320 3.879 1.00 0.00 N ATOM 0 H LYS A 64 51.602 -9.196 0.198 1.00 0.00 H new ATOM 0 HA LYS A 64 54.016 -7.718 0.797 1.00 0.00 H new ATOM 0 HB2 LYS A 64 53.301 -10.661 0.760 1.00 0.00 H new ATOM 0 HB3 LYS A 64 54.932 -10.098 1.063 1.00 0.00 H new ATOM 0 HG2 LYS A 64 53.736 -8.587 2.898 1.00 0.00 H new ATOM 0 HG3 LYS A 64 52.474 -9.797 2.771 1.00 0.00 H new ATOM 0 HD2 LYS A 64 55.405 -10.429 3.305 1.00 0.00 H new ATOM 0 HD3 LYS A 64 54.188 -10.276 4.556 1.00 0.00 H new ATOM 0 HE2 LYS A 64 53.977 -12.255 2.259 1.00 0.00 H new ATOM 0 HE3 LYS A 64 54.706 -12.649 3.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 52.442 -13.343 3.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 52.578 -12.021 4.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 51.893 -11.811 3.335 1.00 0.00 H new ATOM 968 N ARG A 65 53.589 -8.513 -2.137 1.00 0.00 N ATOM 969 CA ARG A 65 54.161 -8.527 -3.473 1.00 0.00 C ATOM 970 C ARG A 65 54.351 -7.093 -3.969 1.00 0.00 C ATOM 971 O ARG A 65 55.019 -6.854 -4.969 1.00 0.00 O ATOM 972 CB ARG A 65 53.257 -9.313 -4.429 1.00 0.00 C ATOM 973 CG ARG A 65 53.779 -9.379 -5.855 1.00 0.00 C ATOM 974 CD ARG A 65 52.821 -10.119 -6.771 1.00 0.00 C ATOM 975 NE ARG A 65 52.737 -11.543 -6.449 1.00 0.00 N ATOM 976 CZ ARG A 65 52.925 -12.515 -7.339 1.00 0.00 C ATOM 977 NH1 ARG A 65 53.216 -12.217 -8.602 1.00 0.00 N ATOM 978 NH2 ARG A 65 52.830 -13.781 -6.960 1.00 0.00 N ATOM 0 H ARG A 65 52.587 -8.325 -2.111 1.00 0.00 H new ATOM 0 HA ARG A 65 55.133 -9.019 -3.440 1.00 0.00 H new ATOM 0 HB2 ARG A 65 53.138 -10.328 -4.049 1.00 0.00 H new ATOM 0 HB3 ARG A 65 52.267 -8.856 -4.435 1.00 0.00 H new ATOM 0 HG2 ARG A 65 53.935 -8.368 -6.232 1.00 0.00 H new ATOM 0 HG3 ARG A 65 54.749 -9.876 -5.865 1.00 0.00 H new ATOM 0 HD2 ARG A 65 51.830 -9.672 -6.695 1.00 0.00 H new ATOM 0 HD3 ARG A 65 53.145 -10.001 -7.805 1.00 0.00 H new ATOM 0 HE ARG A 65 52.522 -11.807 -5.487 1.00 0.00 H new ATOM 0 HH11 ARG A 65 53.296 -11.242 -8.891 1.00 0.00 H new ATOM 0 HH12 ARG A 65 53.360 -12.964 -9.282 1.00 0.00 H new ATOM 0 HH21 ARG A 65 52.614 -14.008 -5.989 1.00 0.00 H new ATOM 0 HH22 ARG A 65 52.973 -14.529 -7.639 1.00 0.00 H new ATOM 992 N VAL A 66 53.760 -6.145 -3.254 1.00 0.00 N ATOM 993 CA VAL A 66 53.875 -4.737 -3.606 1.00 0.00 C ATOM 994 C VAL A 66 55.267 -4.220 -3.260 1.00 0.00 C ATOM 995 O VAL A 66 55.757 -4.439 -2.150 1.00 0.00 O ATOM 996 CB VAL A 66 52.821 -3.882 -2.867 1.00 0.00 C ATOM 997 CG1 VAL A 66 52.942 -2.414 -3.253 1.00 0.00 C ATOM 998 CG2 VAL A 66 51.418 -4.397 -3.146 1.00 0.00 C ATOM 0 H VAL A 66 53.195 -6.327 -2.425 1.00 0.00 H new ATOM 0 HA VAL A 66 53.703 -4.652 -4.679 1.00 0.00 H new ATOM 0 HB VAL A 66 53.010 -3.966 -1.797 1.00 0.00 H new ATOM 0 HG11 VAL A 66 52.189 -1.834 -2.719 1.00 0.00 H new ATOM 0 HG12 VAL A 66 53.935 -2.049 -2.990 1.00 0.00 H new ATOM 0 HG13 VAL A 66 52.789 -2.306 -4.327 1.00 0.00 H new ATOM 0 HG21 VAL A 66 50.692 -3.781 -2.616 1.00 0.00 H new ATOM 0 HG22 VAL A 66 51.220 -4.351 -4.217 1.00 0.00 H new ATOM 0 HG23 VAL A 66 51.335 -5.429 -2.806 1.00 0.00 H new ATOM 1008 N GLU A 67 55.904 -3.547 -4.208 1.00 0.00 N ATOM 1009 CA GLU A 67 57.218 -2.976 -3.974 1.00 0.00 C ATOM 1010 C GLU A 67 57.069 -1.590 -3.357 1.00 0.00 C ATOM 1011 O GLU A 67 56.652 -0.642 -4.025 1.00 0.00 O ATOM 1012 CB GLU A 67 58.019 -2.895 -5.279 1.00 0.00 C ATOM 1013 CG GLU A 67 59.471 -2.492 -5.071 1.00 0.00 C ATOM 1014 CD GLU A 67 60.219 -2.273 -6.371 1.00 0.00 C ATOM 1015 OE1 GLU A 67 60.728 -3.257 -6.954 1.00 0.00 O ATOM 1016 OE2 GLU A 67 60.325 -1.112 -6.808 1.00 0.00 O ATOM 0 H GLU A 67 55.531 -3.385 -5.143 1.00 0.00 H new ATOM 0 HA GLU A 67 57.763 -3.621 -3.285 1.00 0.00 H new ATOM 0 HB2 GLU A 67 57.986 -3.864 -5.778 1.00 0.00 H new ATOM 0 HB3 GLU A 67 57.542 -2.177 -5.946 1.00 0.00 H new ATOM 0 HG2 GLU A 67 59.507 -1.577 -4.480 1.00 0.00 H new ATOM 0 HG3 GLU A 67 59.977 -3.265 -4.493 1.00 0.00 H new ATOM 1023 N PHE A 68 57.376 -1.489 -2.073 1.00 0.00 N ATOM 1024 CA PHE A 68 57.281 -0.221 -1.368 1.00 0.00 C ATOM 1025 C PHE A 68 58.631 0.478 -1.341 1.00 0.00 C ATOM 1026 O PHE A 68 59.596 -0.037 -0.773 1.00 0.00 O ATOM 1027 CB PHE A 68 56.782 -0.431 0.065 1.00 0.00 C ATOM 1028 CG PHE A 68 55.366 -0.927 0.161 1.00 0.00 C ATOM 1029 CD1 PHE A 68 54.301 -0.056 -0.001 1.00 0.00 C ATOM 1030 CD2 PHE A 68 55.103 -2.260 0.431 1.00 0.00 C ATOM 1031 CE1 PHE A 68 52.999 -0.507 0.098 1.00 0.00 C ATOM 1032 CE2 PHE A 68 53.804 -2.717 0.531 1.00 0.00 C ATOM 1033 CZ PHE A 68 52.750 -1.839 0.368 1.00 0.00 C ATOM 0 H PHE A 68 57.693 -2.270 -1.498 1.00 0.00 H new ATOM 0 HA PHE A 68 56.566 0.405 -1.902 1.00 0.00 H new ATOM 0 HB2 PHE A 68 57.439 -1.143 0.565 1.00 0.00 H new ATOM 0 HB3 PHE A 68 56.862 0.511 0.607 1.00 0.00 H new ATOM 0 HD1 PHE A 68 54.491 0.987 -0.207 1.00 0.00 H new ATOM 0 HD2 PHE A 68 55.923 -2.950 0.565 1.00 0.00 H new ATOM 0 HE1 PHE A 68 52.177 0.181 -0.035 1.00 0.00 H new ATOM 0 HE2 PHE A 68 53.612 -3.760 0.736 1.00 0.00 H new ATOM 0 HZ PHE A 68 51.733 -2.193 0.451 1.00 0.00 H new ATOM 1043 N VAL A 69 58.706 1.637 -1.978 1.00 0.00 N ATOM 1044 CA VAL A 69 59.924 2.436 -1.960 1.00 0.00 C ATOM 1045 C VAL A 69 59.682 3.774 -1.266 1.00 0.00 C ATOM 1046 O VAL A 69 58.535 4.158 -1.028 1.00 0.00 O ATOM 1047 CB VAL A 69 60.478 2.679 -3.383 1.00 0.00 C ATOM 1048 CG1 VAL A 69 60.857 1.362 -4.042 1.00 0.00 C ATOM 1049 CG2 VAL A 69 59.472 3.434 -4.238 1.00 0.00 C ATOM 0 H VAL A 69 57.940 2.045 -2.513 1.00 0.00 H new ATOM 0 HA VAL A 69 60.668 1.869 -1.401 1.00 0.00 H new ATOM 0 HB VAL A 69 61.375 3.292 -3.295 1.00 0.00 H new ATOM 0 HG11 VAL A 69 61.245 1.554 -5.042 1.00 0.00 H new ATOM 0 HG12 VAL A 69 61.622 0.864 -3.446 1.00 0.00 H new ATOM 0 HG13 VAL A 69 59.977 0.723 -4.111 1.00 0.00 H new ATOM 0 HG21 VAL A 69 59.887 3.592 -5.234 1.00 0.00 H new ATOM 0 HG22 VAL A 69 58.552 2.854 -4.316 1.00 0.00 H new ATOM 0 HG23 VAL A 69 59.255 4.398 -3.778 1.00 0.00 H new ATOM 1059 N LEU A 70 60.763 4.479 -0.947 1.00 0.00 N ATOM 1060 CA LEU A 70 60.675 5.744 -0.225 1.00 0.00 C ATOM 1061 C LEU A 70 60.135 6.846 -1.129 1.00 0.00 C ATOM 1062 O LEU A 70 60.654 7.077 -2.221 1.00 0.00 O ATOM 1063 CB LEU A 70 62.051 6.144 0.317 1.00 0.00 C ATOM 1064 CG LEU A 70 62.690 5.139 1.280 1.00 0.00 C ATOM 1065 CD1 LEU A 70 64.068 5.616 1.711 1.00 0.00 C ATOM 1066 CD2 LEU A 70 61.801 4.919 2.496 1.00 0.00 C ATOM 0 H LEU A 70 61.715 4.194 -1.178 1.00 0.00 H new ATOM 0 HA LEU A 70 59.988 5.611 0.610 1.00 0.00 H new ATOM 0 HB2 LEU A 70 62.726 6.295 -0.526 1.00 0.00 H new ATOM 0 HB3 LEU A 70 61.958 7.103 0.827 1.00 0.00 H new ATOM 0 HG LEU A 70 62.799 4.189 0.758 1.00 0.00 H new ATOM 0 HD11 LEU A 70 64.507 4.890 2.395 1.00 0.00 H new ATOM 0 HD12 LEU A 70 64.707 5.721 0.834 1.00 0.00 H new ATOM 0 HD13 LEU A 70 63.979 6.579 2.213 1.00 0.00 H new ATOM 0 HD21 LEU A 70 62.273 4.202 3.167 1.00 0.00 H new ATOM 0 HD22 LEU A 70 61.658 5.865 3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 70 60.834 4.532 2.175 1.00 0.00 H new ATOM 1078 N ALA A 71 59.086 7.513 -0.677 1.00 0.00 N ATOM 1079 CA ALA A 71 58.484 8.591 -1.440 1.00 0.00 C ATOM 1080 C ALA A 71 58.732 9.940 -0.772 1.00 0.00 C ATOM 1081 O ALA A 71 58.066 10.240 0.241 1.00 0.00 O ATOM 1082 CB ALA A 71 56.995 8.341 -1.610 1.00 0.00 C ATOM 1083 OXT ALA A 71 59.589 10.702 -1.267 1.00 0.00 O ATOM 0 H ALA A 71 58.633 7.325 0.218 1.00 0.00 H new ATOM 0 HA ALA A 71 58.950 8.618 -2.425 1.00 0.00 H new ATOM 0 HB1 ALA A 71 56.553 9.155 -2.184 1.00 0.00 H new ATOM 0 HB2 ALA A 71 56.842 7.400 -2.138 1.00 0.00 H new ATOM 0 HB3 ALA A 71 56.521 8.288 -0.630 1.00 0.00 H new