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 34 CYS SG : rot -91:sc= 0.555 USER MOD Set 1.2: A 37 CYS SG : rot -97:sc= 0.523 USER MOD Set 1.3: A 54 CYS SG : rot -154:sc= 0.965 USER MOD Set 1.4: A 58 HIS : no HD1:sc= -0.364 K(o=1.7,f=-8.1!) USER MOD Set 2.1: A 10 HIS : no HD1:sc= -1.66 K(o=-0.86,f=-3.8!) USER MOD Set 2.2: A 23 SER OG : rot -12:sc= 0.8 USER MOD Set 3.1: A 5 CYS SG : rot -114:sc= 0.834 USER MOD Set 3.2: A 8 CYS SG : rot 149:sc= -0.981 USER MOD Set 3.3: A 21 CYS SG : rot 167:sc= -1.39 USER MOD Set 3.4: A 24 CYS SG : rot 112:sc= -3.03! USER MOD Single : A 4 HIS :FLIP no HE2:sc= 0.3 F(o=-1,f=0.3) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.215 X(o=-0.22,f=-0.11) USER MOD Single : A 14 GLN :FLIP amide:sc= -1.61 F(o=-2.5,f=-1.6) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 HIS : no HD1:sc= 0.72 K(o=0.72,f=-4.4!) USER MOD Single : A 30 MET CE :methyl -127:sc= -0.53 (180deg=-2.82!) USER MOD Single : A 31 LYS NZ :NH3+ -172:sc= 1.06 (180deg=0.907) USER MOD Single : A 38 HIS : no HD1:sc= 0.918 K(o=0.92,f=-3.5!) USER MOD Single : A 39 GLN : amide:sc= 0.0735 X(o=0.073,f=-0.08) USER MOD Single : A 42 GLN : amide:sc= -0.0141 K(o=-0.014,f=-1.9!) USER MOD Single : A 45 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0721) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 30:sc= 0 USER MOD Single : A 55 GLN :FLIP amide:sc= -0.301 F(o=-1.7!,f=-0.3) USER MOD Single : A 56 HIS : no HD1:sc= -1.07 X(o=-1.1,f=-1.3) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 3 62.650 -2.373 11.532 1.00 0.00 N ATOM 34 CA LEU A 3 63.350 -1.833 10.382 1.00 0.00 C ATOM 35 C LEU A 3 64.078 -0.560 10.786 1.00 0.00 C ATOM 36 O LEU A 3 63.476 0.360 11.336 1.00 0.00 O ATOM 37 CB LEU A 3 62.366 -1.550 9.242 1.00 0.00 C ATOM 38 CG LEU A 3 63.004 -1.108 7.924 1.00 0.00 C ATOM 39 CD1 LEU A 3 63.937 -2.186 7.393 1.00 0.00 C ATOM 40 CD2 LEU A 3 61.932 -0.776 6.894 1.00 0.00 C ATOM 0 HA LEU A 3 64.077 -2.564 10.028 1.00 0.00 H new ATOM 0 HB2 LEU A 3 61.779 -2.450 9.059 1.00 0.00 H new ATOM 0 HB3 LEU A 3 61.671 -0.776 9.568 1.00 0.00 H new ATOM 0 HG LEU A 3 63.590 -0.208 8.113 1.00 0.00 H new ATOM 0 HD11 LEU A 3 64.381 -1.853 6.455 1.00 0.00 H new ATOM 0 HD12 LEU A 3 64.726 -2.375 8.121 1.00 0.00 H new ATOM 0 HD13 LEU A 3 63.373 -3.103 7.222 1.00 0.00 H new ATOM 0 HD21 LEU A 3 62.406 -0.464 5.963 1.00 0.00 H new ATOM 0 HD22 LEU A 3 61.318 -1.658 6.711 1.00 0.00 H new ATOM 0 HD23 LEU A 3 61.304 0.031 7.270 1.00 0.00 H new ATOM 52 N HIS A 4 65.377 -0.524 10.538 1.00 0.00 N ATOM 53 CA HIS A 4 66.181 0.625 10.924 1.00 0.00 C ATOM 54 C HIS A 4 66.039 1.745 9.905 1.00 0.00 C ATOM 55 O HIS A 4 65.785 1.499 8.726 1.00 0.00 O ATOM 56 CB HIS A 4 67.655 0.238 11.089 1.00 0.00 C ATOM 57 CG HIS A 4 67.901 -0.720 12.217 1.00 0.00 C ATOM 58 ND1 HIS A 4 67.370 -0.778 13.460 1.00 0.00 N flip ATOM 59 CD2 HIS A 4 68.804 -1.760 12.144 1.00 0.00 C flip ATOM 60 CE1 HIS A 4 67.953 -1.838 14.108 1.00 0.00 C flip ATOM 61 NE2 HIS A 4 68.815 -2.413 13.292 1.00 0.00 N flip ATOM 0 H HIS A 4 65.895 -1.271 10.075 1.00 0.00 H new ATOM 0 HA HIS A 4 65.814 0.981 11.887 1.00 0.00 H new ATOM 0 HB2 HIS A 4 68.011 -0.208 10.160 1.00 0.00 H new ATOM 0 HB3 HIS A 4 68.243 1.141 11.255 1.00 0.00 H new ATOM 0 HD1 HIS A 4 66.665 -0.149 13.845 1.00 0.00 H new ATOM 0 HD2 HIS A 4 69.408 -2.003 11.282 1.00 0.00 H new ATOM 0 HE1 HIS A 4 67.741 -2.150 15.120 1.00 0.00 H new ATOM 70 N CYS A 5 66.197 2.975 10.373 1.00 0.00 N ATOM 71 CA CYS A 5 66.093 4.140 9.511 1.00 0.00 C ATOM 72 C CYS A 5 67.343 4.257 8.644 1.00 0.00 C ATOM 73 O CYS A 5 68.459 4.277 9.164 1.00 0.00 O ATOM 74 CB CYS A 5 65.946 5.416 10.351 1.00 0.00 C ATOM 75 SG CYS A 5 64.603 5.403 11.569 1.00 0.00 S ATOM 0 H CYS A 5 66.398 3.191 11.349 1.00 0.00 H new ATOM 0 HA CYS A 5 65.214 4.022 8.878 1.00 0.00 H new ATOM 0 HB2 CYS A 5 66.885 5.595 10.874 1.00 0.00 H new ATOM 0 HB3 CYS A 5 65.792 6.258 9.676 1.00 0.00 H new ATOM 0 HG CYS A 5 63.708 6.286 11.238 1.00 0.00 H new ATOM 80 N PRO A 6 67.181 4.335 7.313 1.00 0.00 N ATOM 81 CA PRO A 6 68.311 4.494 6.388 1.00 0.00 C ATOM 82 C PRO A 6 69.172 5.705 6.736 1.00 0.00 C ATOM 83 O PRO A 6 70.399 5.640 6.705 1.00 0.00 O ATOM 84 CB PRO A 6 67.636 4.688 5.027 1.00 0.00 C ATOM 85 CG PRO A 6 66.300 4.044 5.171 1.00 0.00 C ATOM 86 CD PRO A 6 65.893 4.256 6.603 1.00 0.00 C ATOM 0 HA PRO A 6 68.989 3.641 6.420 1.00 0.00 H new ATOM 0 HB2 PRO A 6 67.541 5.745 4.779 1.00 0.00 H new ATOM 0 HB3 PRO A 6 68.215 4.224 4.228 1.00 0.00 H new ATOM 0 HG2 PRO A 6 65.576 4.490 4.489 1.00 0.00 H new ATOM 0 HG3 PRO A 6 66.351 2.982 4.932 1.00 0.00 H new ATOM 0 HD2 PRO A 6 65.310 5.169 6.725 1.00 0.00 H new ATOM 0 HD3 PRO A 6 65.280 3.434 6.973 1.00 0.00 H new ATOM 94 N GLN A 7 68.519 6.807 7.077 1.00 0.00 N ATOM 95 CA GLN A 7 69.227 8.021 7.465 1.00 0.00 C ATOM 96 C GLN A 7 69.421 8.082 8.979 1.00 0.00 C ATOM 97 O GLN A 7 70.531 7.927 9.483 1.00 0.00 O ATOM 98 CB GLN A 7 68.451 9.257 7.006 1.00 0.00 C ATOM 99 CG GLN A 7 68.208 9.318 5.508 1.00 0.00 C ATOM 100 CD GLN A 7 67.356 10.509 5.119 1.00 0.00 C ATOM 101 OE1 GLN A 7 67.869 11.587 4.826 1.00 0.00 O ATOM 102 NE2 GLN A 7 66.047 10.321 5.124 1.00 0.00 N ATOM 0 H GLN A 7 67.502 6.887 7.093 1.00 0.00 H new ATOM 0 HA GLN A 7 70.205 8.004 6.985 1.00 0.00 H new ATOM 0 HB2 GLN A 7 67.490 9.281 7.520 1.00 0.00 H new ATOM 0 HB3 GLN A 7 68.998 10.149 7.311 1.00 0.00 H new ATOM 0 HG2 GLN A 7 69.164 9.371 4.988 1.00 0.00 H new ATOM 0 HG3 GLN A 7 67.718 8.400 5.183 1.00 0.00 H new ATOM 0 HE21 GLN A 7 65.664 9.409 5.374 1.00 0.00 H new ATOM 0 HE22 GLN A 7 65.421 11.088 4.878 1.00 0.00 H new ATOM 111 N CYS A 8 68.315 8.258 9.693 1.00 0.00 N ATOM 112 CA CYS A 8 68.337 8.531 11.127 1.00 0.00 C ATOM 113 C CYS A 8 68.547 7.274 11.985 1.00 0.00 C ATOM 114 O CYS A 8 68.312 7.301 13.193 1.00 0.00 O ATOM 115 CB CYS A 8 67.035 9.234 11.505 1.00 0.00 C ATOM 116 SG CYS A 8 65.600 8.666 10.559 1.00 0.00 S ATOM 0 H CYS A 8 67.377 8.216 9.295 1.00 0.00 H new ATOM 0 HA CYS A 8 69.195 9.171 11.334 1.00 0.00 H new ATOM 0 HB2 CYS A 8 66.844 9.079 12.567 1.00 0.00 H new ATOM 0 HB3 CYS A 8 67.155 10.307 11.356 1.00 0.00 H new ATOM 0 HG CYS A 8 64.531 8.765 11.291 1.00 0.00 H new ATOM 121 N GLN A 9 68.956 6.178 11.345 1.00 0.00 N ATOM 122 CA GLN A 9 69.443 4.972 12.037 1.00 0.00 C ATOM 123 C GLN A 9 68.370 4.202 12.821 1.00 0.00 C ATOM 124 O GLN A 9 67.982 3.118 12.407 1.00 0.00 O ATOM 125 CB GLN A 9 70.605 5.321 12.974 1.00 0.00 C ATOM 126 CG GLN A 9 71.859 5.800 12.257 1.00 0.00 C ATOM 127 CD GLN A 9 72.412 4.768 11.292 1.00 0.00 C ATOM 128 OE1 GLN A 9 73.203 3.905 11.676 1.00 0.00 O ATOM 129 NE2 GLN A 9 72.014 4.857 10.031 1.00 0.00 N ATOM 0 H GLN A 9 68.961 6.096 10.328 1.00 0.00 H new ATOM 0 HA GLN A 9 69.774 4.306 11.240 1.00 0.00 H new ATOM 0 HB2 GLN A 9 70.278 6.095 13.668 1.00 0.00 H new ATOM 0 HB3 GLN A 9 70.853 4.443 13.570 1.00 0.00 H new ATOM 0 HG2 GLN A 9 71.633 6.717 11.712 1.00 0.00 H new ATOM 0 HG3 GLN A 9 72.622 6.047 12.995 1.00 0.00 H new ATOM 0 HE21 GLN A 9 71.357 5.587 9.754 1.00 0.00 H new ATOM 0 HE22 GLN A 9 72.364 4.196 9.338 1.00 0.00 H new ATOM 138 N HIS A 10 67.889 4.785 13.922 1.00 0.00 N ATOM 139 CA HIS A 10 67.194 4.044 14.992 1.00 0.00 C ATOM 140 C HIS A 10 66.123 3.049 14.509 1.00 0.00 C ATOM 141 O HIS A 10 66.441 1.916 14.165 1.00 0.00 O ATOM 142 CB HIS A 10 66.583 5.012 16.008 1.00 0.00 C ATOM 143 CG HIS A 10 66.514 4.450 17.397 1.00 0.00 C ATOM 144 ND1 HIS A 10 65.362 3.942 17.961 1.00 0.00 N ATOM 145 CD2 HIS A 10 67.472 4.333 18.344 1.00 0.00 C ATOM 146 CE1 HIS A 10 65.619 3.543 19.192 1.00 0.00 C ATOM 147 NE2 HIS A 10 66.893 3.767 19.450 1.00 0.00 N ATOM 0 H HIS A 10 67.968 5.786 14.102 1.00 0.00 H new ATOM 0 HA HIS A 10 67.970 3.437 15.458 1.00 0.00 H new ATOM 0 HB2 HIS A 10 67.171 5.930 16.024 1.00 0.00 H new ATOM 0 HB3 HIS A 10 65.578 5.283 15.683 1.00 0.00 H new ATOM 0 HD2 HIS A 10 68.505 4.631 18.247 1.00 0.00 H new ATOM 0 HE1 HIS A 10 64.905 3.106 19.875 1.00 0.00 H new ATOM 0 HE2 HIS A 10 67.368 3.554 20.327 1.00 0.00 H new ATOM 156 N VAL A 11 64.851 3.451 14.511 1.00 0.00 N ATOM 157 CA VAL A 11 63.760 2.501 14.255 1.00 0.00 C ATOM 158 C VAL A 11 62.627 3.138 13.451 1.00 0.00 C ATOM 159 O VAL A 11 62.278 4.305 13.660 1.00 0.00 O ATOM 160 CB VAL A 11 63.174 1.932 15.579 1.00 0.00 C ATOM 161 CG1 VAL A 11 62.020 0.978 15.310 1.00 0.00 C ATOM 162 CG2 VAL A 11 64.244 1.225 16.398 1.00 0.00 C ATOM 0 H VAL A 11 64.551 4.410 14.684 1.00 0.00 H new ATOM 0 HA VAL A 11 64.197 1.689 13.674 1.00 0.00 H new ATOM 0 HB VAL A 11 62.799 2.780 16.151 1.00 0.00 H new ATOM 0 HG11 VAL A 11 61.634 0.599 16.256 1.00 0.00 H new ATOM 0 HG12 VAL A 11 61.227 1.506 14.780 1.00 0.00 H new ATOM 0 HG13 VAL A 11 62.371 0.145 14.701 1.00 0.00 H new ATOM 0 HG21 VAL A 11 63.803 0.839 17.317 1.00 0.00 H new ATOM 0 HG22 VAL A 11 64.659 0.399 15.820 1.00 0.00 H new ATOM 0 HG23 VAL A 11 65.038 1.930 16.645 1.00 0.00 H new ATOM 172 N LEU A 12 62.074 2.358 12.526 1.00 0.00 N ATOM 173 CA LEU A 12 60.902 2.749 11.757 1.00 0.00 C ATOM 174 C LEU A 12 59.669 1.984 12.239 1.00 0.00 C ATOM 175 O LEU A 12 59.788 0.969 12.932 1.00 0.00 O ATOM 176 CB LEU A 12 61.126 2.463 10.270 1.00 0.00 C ATOM 177 CG LEU A 12 62.208 3.301 9.592 1.00 0.00 C ATOM 178 CD1 LEU A 12 62.475 2.789 8.186 1.00 0.00 C ATOM 179 CD2 LEU A 12 61.789 4.758 9.552 1.00 0.00 C ATOM 0 H LEU A 12 62.430 1.432 12.290 1.00 0.00 H new ATOM 0 HA LEU A 12 60.740 3.817 11.900 1.00 0.00 H new ATOM 0 HB2 LEU A 12 61.383 1.410 10.156 1.00 0.00 H new ATOM 0 HB3 LEU A 12 60.185 2.621 9.742 1.00 0.00 H new ATOM 0 HG LEU A 12 63.129 3.215 10.169 1.00 0.00 H new ATOM 0 HD11 LEU A 12 63.249 3.398 7.718 1.00 0.00 H new ATOM 0 HD12 LEU A 12 62.808 1.752 8.233 1.00 0.00 H new ATOM 0 HD13 LEU A 12 61.560 2.849 7.597 1.00 0.00 H new ATOM 0 HD21 LEU A 12 62.567 5.347 9.067 1.00 0.00 H new ATOM 0 HD22 LEU A 12 60.859 4.854 8.992 1.00 0.00 H new ATOM 0 HD23 LEU A 12 61.639 5.122 10.569 1.00 0.00 H new ATOM 191 N ASP A 13 58.491 2.466 11.865 1.00 0.00 N ATOM 192 CA ASP A 13 57.236 1.826 12.254 1.00 0.00 C ATOM 193 C ASP A 13 56.258 1.836 11.084 1.00 0.00 C ATOM 194 O ASP A 13 55.741 2.887 10.705 1.00 0.00 O ATOM 195 CB ASP A 13 56.630 2.550 13.461 1.00 0.00 C ATOM 196 CG ASP A 13 55.428 1.836 14.044 1.00 0.00 C ATOM 197 OD1 ASP A 13 55.552 0.635 14.373 1.00 0.00 O ATOM 198 OD2 ASP A 13 54.368 2.478 14.210 1.00 0.00 O ATOM 0 H ASP A 13 58.376 3.301 11.291 1.00 0.00 H new ATOM 0 HA ASP A 13 57.437 0.791 12.531 1.00 0.00 H new ATOM 0 HB2 ASP A 13 57.392 2.655 14.233 1.00 0.00 H new ATOM 0 HB3 ASP A 13 56.337 3.557 13.163 1.00 0.00 H new ATOM 203 N GLN A 14 56.032 0.667 10.496 1.00 0.00 N ATOM 204 CA GLN A 14 55.159 0.553 9.333 1.00 0.00 C ATOM 205 C GLN A 14 53.803 -0.021 9.716 1.00 0.00 C ATOM 206 O GLN A 14 53.722 -1.054 10.382 1.00 0.00 O ATOM 207 CB GLN A 14 55.779 -0.342 8.250 1.00 0.00 C ATOM 208 CG GLN A 14 57.006 0.235 7.560 1.00 0.00 C ATOM 209 CD GLN A 14 58.262 0.149 8.403 1.00 0.00 C ATOM 210 OE1 GLN A 14 59.176 1.075 8.181 1.00 0.00 O flip ATOM 211 NE2 GLN A 14 58.418 -0.752 9.229 1.00 0.00 N flip ATOM 0 H GLN A 14 56.441 -0.215 10.805 1.00 0.00 H new ATOM 0 HA GLN A 14 55.032 1.562 8.940 1.00 0.00 H new ATOM 0 HB2 GLN A 14 56.050 -1.297 8.701 1.00 0.00 H new ATOM 0 HB3 GLN A 14 55.021 -0.550 7.495 1.00 0.00 H new ATOM 0 HG2 GLN A 14 57.169 -0.295 6.621 1.00 0.00 H new ATOM 0 HG3 GLN A 14 56.816 1.278 7.308 1.00 0.00 H new ATOM 0 HE21 GLN A 14 57.685 -1.448 9.369 1.00 0.00 H new ATOM 0 HE22 GLN A 14 59.280 -0.802 9.773 1.00 0.00 H new ATOM 220 N ASP A 15 52.746 0.651 9.285 1.00 0.00 N ATOM 221 CA ASP A 15 51.390 0.128 9.423 1.00 0.00 C ATOM 222 C ASP A 15 50.610 0.342 8.136 1.00 0.00 C ATOM 223 O ASP A 15 50.465 -0.568 7.324 1.00 0.00 O ATOM 224 CB ASP A 15 50.639 0.779 10.590 1.00 0.00 C ATOM 225 CG ASP A 15 50.949 0.139 11.923 1.00 0.00 C ATOM 226 OD1 ASP A 15 50.460 -0.983 12.181 1.00 0.00 O ATOM 227 OD2 ASP A 15 51.672 0.751 12.727 1.00 0.00 O ATOM 0 H ASP A 15 52.799 1.564 8.834 1.00 0.00 H new ATOM 0 HA ASP A 15 51.476 -0.939 9.631 1.00 0.00 H new ATOM 0 HB2 ASP A 15 50.894 1.838 10.634 1.00 0.00 H new ATOM 0 HB3 ASP A 15 49.567 0.717 10.404 1.00 0.00 H new ATOM 232 N ASN A 16 50.143 1.565 7.938 1.00 0.00 N ATOM 233 CA ASN A 16 49.320 1.896 6.780 1.00 0.00 C ATOM 234 C ASN A 16 50.178 2.420 5.634 1.00 0.00 C ATOM 235 O ASN A 16 49.897 3.475 5.068 1.00 0.00 O ATOM 236 CB ASN A 16 48.258 2.935 7.158 1.00 0.00 C ATOM 237 CG ASN A 16 47.282 2.422 8.200 1.00 0.00 C ATOM 238 OD1 ASN A 16 46.259 1.822 7.868 1.00 0.00 O ATOM 239 ND2 ASN A 16 47.583 2.664 9.466 1.00 0.00 N ATOM 0 H ASN A 16 50.320 2.349 8.566 1.00 0.00 H new ATOM 0 HA ASN A 16 48.822 0.985 6.449 1.00 0.00 H new ATOM 0 HB2 ASN A 16 48.750 3.831 7.537 1.00 0.00 H new ATOM 0 HB3 ASN A 16 47.708 3.228 6.264 1.00 0.00 H new ATOM 0 HD21 ASN A 16 46.957 2.350 10.208 1.00 0.00 H new ATOM 0 HD22 ASN A 16 48.441 3.164 9.700 1.00 0.00 H new ATOM 246 N GLY A 17 51.239 1.690 5.314 1.00 0.00 N ATOM 247 CA GLY A 17 52.111 2.077 4.215 1.00 0.00 C ATOM 248 C GLY A 17 53.098 3.158 4.612 1.00 0.00 C ATOM 249 O GLY A 17 54.250 3.155 4.179 1.00 0.00 O ATOM 0 H GLY A 17 51.514 0.834 5.796 1.00 0.00 H new ATOM 0 HA2 GLY A 17 52.657 1.202 3.863 1.00 0.00 H new ATOM 0 HA3 GLY A 17 51.505 2.431 3.381 1.00 0.00 H new ATOM 253 N HIS A 18 52.644 4.091 5.433 1.00 0.00 N ATOM 254 CA HIS A 18 53.501 5.151 5.934 1.00 0.00 C ATOM 255 C HIS A 18 54.350 4.644 7.089 1.00 0.00 C ATOM 256 O HIS A 18 53.889 3.839 7.901 1.00 0.00 O ATOM 257 CB HIS A 18 52.667 6.353 6.381 1.00 0.00 C ATOM 258 CG HIS A 18 52.017 7.083 5.247 1.00 0.00 C ATOM 259 ND1 HIS A 18 50.653 7.201 5.104 1.00 0.00 N ATOM 260 CD2 HIS A 18 52.560 7.740 4.200 1.00 0.00 C ATOM 261 CE1 HIS A 18 50.386 7.899 4.015 1.00 0.00 C ATOM 262 NE2 HIS A 18 51.529 8.239 3.450 1.00 0.00 N ATOM 0 H HIS A 18 51.681 4.135 5.768 1.00 0.00 H new ATOM 0 HA HIS A 18 54.160 5.468 5.126 1.00 0.00 H new ATOM 0 HB2 HIS A 18 51.897 6.013 7.073 1.00 0.00 H new ATOM 0 HB3 HIS A 18 53.306 7.045 6.930 1.00 0.00 H new ATOM 0 HD2 HIS A 18 53.614 7.851 3.992 1.00 0.00 H new ATOM 0 HE1 HIS A 18 49.401 8.149 3.650 1.00 0.00 H new ATOM 0 HE2 HIS A 18 51.628 8.785 2.594 1.00 0.00 H new ATOM 271 N ALA A 19 55.585 5.114 7.152 1.00 0.00 N ATOM 272 CA ALA A 19 56.510 4.701 8.188 1.00 0.00 C ATOM 273 C ALA A 19 56.839 5.868 9.103 1.00 0.00 C ATOM 274 O ALA A 19 57.538 6.806 8.713 1.00 0.00 O ATOM 275 CB ALA A 19 57.778 4.134 7.569 1.00 0.00 C ATOM 0 H ALA A 19 55.970 5.788 6.490 1.00 0.00 H new ATOM 0 HA ALA A 19 56.037 3.920 8.784 1.00 0.00 H new ATOM 0 HB1 ALA A 19 58.463 3.828 8.359 1.00 0.00 H new ATOM 0 HB2 ALA A 19 57.527 3.271 6.952 1.00 0.00 H new ATOM 0 HB3 ALA A 19 58.253 4.896 6.951 1.00 0.00 H new ATOM 281 N ARG A 20 56.316 5.823 10.311 1.00 0.00 N ATOM 282 CA ARG A 20 56.593 6.859 11.288 1.00 0.00 C ATOM 283 C ARG A 20 57.726 6.426 12.192 1.00 0.00 C ATOM 284 O ARG A 20 57.697 5.335 12.755 1.00 0.00 O ATOM 285 CB ARG A 20 55.359 7.173 12.133 1.00 0.00 C ATOM 286 CG ARG A 20 54.238 7.856 11.368 1.00 0.00 C ATOM 287 CD ARG A 20 54.715 9.125 10.672 1.00 0.00 C ATOM 288 NE ARG A 20 55.493 10.003 11.552 1.00 0.00 N ATOM 289 CZ ARG A 20 54.959 10.909 12.376 1.00 0.00 C ATOM 290 NH1 ARG A 20 53.641 11.019 12.493 1.00 0.00 N ATOM 291 NH2 ARG A 20 55.750 11.697 13.094 1.00 0.00 N ATOM 0 H ARG A 20 55.698 5.082 10.641 1.00 0.00 H new ATOM 0 HA ARG A 20 56.876 7.761 10.746 1.00 0.00 H new ATOM 0 HB2 ARG A 20 54.979 6.245 12.560 1.00 0.00 H new ATOM 0 HB3 ARG A 20 55.656 7.810 12.966 1.00 0.00 H new ATOM 0 HG2 ARG A 20 53.832 7.167 10.628 1.00 0.00 H new ATOM 0 HG3 ARG A 20 53.427 8.101 12.054 1.00 0.00 H new ATOM 0 HD2 ARG A 20 55.323 8.853 9.809 1.00 0.00 H new ATOM 0 HD3 ARG A 20 53.851 9.672 10.294 1.00 0.00 H new ATOM 0 HE ARG A 20 56.509 9.916 11.534 1.00 0.00 H new ATOM 0 HH11 ARG A 20 53.028 10.409 11.952 1.00 0.00 H new ATOM 0 HH12 ARG A 20 53.241 11.713 13.124 1.00 0.00 H new ATOM 0 HH21 ARG A 20 56.763 11.610 13.016 1.00 0.00 H new ATOM 0 HH22 ARG A 20 55.344 12.389 13.724 1.00 0.00 H new ATOM 305 N CYS A 21 58.732 7.265 12.323 1.00 0.00 N ATOM 306 CA CYS A 21 59.819 6.972 13.230 1.00 0.00 C ATOM 307 C CYS A 21 59.369 7.176 14.674 1.00 0.00 C ATOM 308 O CYS A 21 59.500 8.273 15.216 1.00 0.00 O ATOM 309 CB CYS A 21 61.018 7.872 12.938 1.00 0.00 C ATOM 310 SG CYS A 21 61.806 7.615 11.329 1.00 0.00 S ATOM 0 H CYS A 21 58.819 8.147 11.818 1.00 0.00 H new ATOM 0 HA CYS A 21 60.113 5.932 13.087 1.00 0.00 H new ATOM 0 HB2 CYS A 21 60.696 8.911 13.004 1.00 0.00 H new ATOM 0 HB3 CYS A 21 61.764 7.719 13.718 1.00 0.00 H new ATOM 0 HG CYS A 21 62.615 8.602 11.079 1.00 0.00 H new ATOM 315 N ARG A 22 58.842 6.124 15.299 1.00 0.00 N ATOM 316 CA ARG A 22 58.447 6.202 16.703 1.00 0.00 C ATOM 317 C ARG A 22 59.660 5.993 17.597 1.00 0.00 C ATOM 318 O ARG A 22 59.709 5.083 18.421 1.00 0.00 O ATOM 319 CB ARG A 22 57.330 5.205 17.045 1.00 0.00 C ATOM 320 CG ARG A 22 57.625 3.753 16.695 1.00 0.00 C ATOM 321 CD ARG A 22 56.653 2.827 17.410 1.00 0.00 C ATOM 322 NE ARG A 22 56.706 1.453 16.916 1.00 0.00 N ATOM 323 CZ ARG A 22 56.787 0.383 17.704 1.00 0.00 C ATOM 324 NH1 ARG A 22 56.918 0.524 19.018 1.00 0.00 N ATOM 325 NH2 ARG A 22 56.739 -0.829 17.174 1.00 0.00 N ATOM 0 H ARG A 22 58.680 5.217 14.861 1.00 0.00 H new ATOM 0 HA ARG A 22 58.043 7.198 16.882 1.00 0.00 H new ATOM 0 HB2 ARG A 22 57.123 5.269 18.113 1.00 0.00 H new ATOM 0 HB3 ARG A 22 56.422 5.510 16.525 1.00 0.00 H new ATOM 0 HG2 ARG A 22 57.548 3.609 15.617 1.00 0.00 H new ATOM 0 HG3 ARG A 22 58.648 3.505 16.977 1.00 0.00 H new ATOM 0 HD2 ARG A 22 56.873 2.832 18.478 1.00 0.00 H new ATOM 0 HD3 ARG A 22 55.640 3.211 17.292 1.00 0.00 H new ATOM 0 HE ARG A 22 56.679 1.305 15.907 1.00 0.00 H new ATOM 0 HH11 ARG A 22 56.957 1.457 19.429 1.00 0.00 H new ATOM 0 HH12 ARG A 22 56.979 -0.300 19.616 1.00 0.00 H new ATOM 0 HH21 ARG A 22 56.640 -0.941 16.165 1.00 0.00 H new ATOM 0 HH22 ARG A 22 56.801 -1.651 17.775 1.00 0.00 H new ATOM 339 N SER A 23 60.645 6.848 17.388 1.00 0.00 N ATOM 340 CA SER A 23 61.893 6.835 18.129 1.00 0.00 C ATOM 341 C SER A 23 62.612 8.149 17.884 1.00 0.00 C ATOM 342 O SER A 23 62.965 8.869 18.811 1.00 0.00 O ATOM 343 CB SER A 23 62.798 5.684 17.676 1.00 0.00 C ATOM 344 OG SER A 23 62.191 4.422 17.874 1.00 0.00 O ATOM 0 H SER A 23 60.599 7.585 16.685 1.00 0.00 H new ATOM 0 HA SER A 23 61.669 6.700 19.187 1.00 0.00 H new ATOM 0 HB2 SER A 23 63.041 5.808 16.621 1.00 0.00 H new ATOM 0 HB3 SER A 23 63.738 5.724 18.226 1.00 0.00 H new ATOM 0 HG SER A 23 61.398 4.526 18.441 1.00 0.00 H new ATOM 350 N CYS A 24 62.811 8.447 16.608 1.00 0.00 N ATOM 351 CA CYS A 24 63.461 9.680 16.202 1.00 0.00 C ATOM 352 C CYS A 24 62.426 10.775 15.912 1.00 0.00 C ATOM 353 O CYS A 24 62.517 11.872 16.461 1.00 0.00 O ATOM 354 CB CYS A 24 64.358 9.409 14.992 1.00 0.00 C ATOM 355 SG CYS A 24 64.034 7.833 14.148 1.00 0.00 S ATOM 0 H CYS A 24 62.529 7.846 15.834 1.00 0.00 H new ATOM 0 HA CYS A 24 64.086 10.044 17.018 1.00 0.00 H new ATOM 0 HB2 CYS A 24 64.235 10.222 14.276 1.00 0.00 H new ATOM 0 HB3 CYS A 24 65.398 9.425 15.317 1.00 0.00 H new ATOM 0 HG CYS A 24 63.525 8.066 12.975 1.00 0.00 H new ATOM 360 N GLY A 25 61.430 10.476 15.074 1.00 0.00 N ATOM 361 CA GLY A 25 60.338 11.418 14.862 1.00 0.00 C ATOM 362 C GLY A 25 59.923 11.591 13.404 1.00 0.00 C ATOM 363 O GLY A 25 58.793 11.999 13.126 1.00 0.00 O ATOM 0 H GLY A 25 61.360 9.608 14.543 1.00 0.00 H new ATOM 0 HA2 GLY A 25 59.473 11.086 15.436 1.00 0.00 H new ATOM 0 HA3 GLY A 25 60.631 12.389 15.261 1.00 0.00 H new ATOM 367 N GLU A 26 60.822 11.273 12.477 1.00 0.00 N ATOM 368 CA GLU A 26 60.619 11.545 11.044 1.00 0.00 C ATOM 369 C GLU A 26 59.343 10.908 10.486 1.00 0.00 C ATOM 370 O GLU A 26 58.826 9.918 11.022 1.00 0.00 O ATOM 371 CB GLU A 26 61.801 11.039 10.204 1.00 0.00 C ATOM 372 CG GLU A 26 63.168 11.524 10.662 1.00 0.00 C ATOM 373 CD GLU A 26 63.595 10.888 11.962 1.00 0.00 C ATOM 374 OE1 GLU A 26 63.566 9.634 12.053 1.00 0.00 O ATOM 375 OE2 GLU A 26 63.916 11.624 12.905 1.00 0.00 O ATOM 0 H GLU A 26 61.711 10.821 12.690 1.00 0.00 H new ATOM 0 HA GLU A 26 60.532 12.629 10.972 1.00 0.00 H new ATOM 0 HB2 GLU A 26 61.796 9.949 10.216 1.00 0.00 H new ATOM 0 HB3 GLU A 26 61.650 11.347 9.169 1.00 0.00 H new ATOM 0 HG2 GLU A 26 63.907 11.302 9.892 1.00 0.00 H new ATOM 0 HG3 GLU A 26 63.146 12.607 10.780 1.00 0.00 H new ATOM 382 N PHE A 27 58.853 11.493 9.400 1.00 0.00 N ATOM 383 CA PHE A 27 57.747 10.934 8.640 1.00 0.00 C ATOM 384 C PHE A 27 58.256 10.429 7.293 1.00 0.00 C ATOM 385 O PHE A 27 58.695 11.212 6.453 1.00 0.00 O ATOM 386 CB PHE A 27 56.652 11.989 8.435 1.00 0.00 C ATOM 387 CG PHE A 27 55.617 11.609 7.410 1.00 0.00 C ATOM 388 CD1 PHE A 27 54.660 10.648 7.692 1.00 0.00 C ATOM 389 CD2 PHE A 27 55.606 12.214 6.163 1.00 0.00 C ATOM 390 CE1 PHE A 27 53.712 10.299 6.751 1.00 0.00 C ATOM 391 CE2 PHE A 27 54.661 11.868 5.218 1.00 0.00 C ATOM 392 CZ PHE A 27 53.712 10.909 5.511 1.00 0.00 C ATOM 0 H PHE A 27 59.213 12.369 9.023 1.00 0.00 H new ATOM 0 HA PHE A 27 57.319 10.100 9.195 1.00 0.00 H new ATOM 0 HB2 PHE A 27 56.155 12.171 9.388 1.00 0.00 H new ATOM 0 HB3 PHE A 27 57.118 12.927 8.134 1.00 0.00 H new ATOM 0 HD1 PHE A 27 54.655 10.166 8.659 1.00 0.00 H new ATOM 0 HD2 PHE A 27 56.346 12.965 5.928 1.00 0.00 H new ATOM 0 HE1 PHE A 27 52.970 9.549 6.984 1.00 0.00 H new ATOM 0 HE2 PHE A 27 54.664 12.347 4.250 1.00 0.00 H new ATOM 0 HZ PHE A 27 52.972 10.636 4.773 1.00 0.00 H new ATOM 402 N ILE A 28 58.218 9.120 7.102 1.00 0.00 N ATOM 403 CA ILE A 28 58.669 8.522 5.857 1.00 0.00 C ATOM 404 C ILE A 28 57.503 7.840 5.150 1.00 0.00 C ATOM 405 O ILE A 28 56.650 7.219 5.789 1.00 0.00 O ATOM 406 CB ILE A 28 59.810 7.505 6.104 1.00 0.00 C ATOM 407 CG1 ILE A 28 60.998 8.200 6.778 1.00 0.00 C ATOM 408 CG2 ILE A 28 60.248 6.851 4.798 1.00 0.00 C ATOM 409 CD1 ILE A 28 62.160 7.278 7.080 1.00 0.00 C ATOM 0 H ILE A 28 57.879 8.452 7.794 1.00 0.00 H new ATOM 0 HA ILE A 28 59.058 9.318 5.222 1.00 0.00 H new ATOM 0 HB ILE A 28 59.437 6.723 6.765 1.00 0.00 H new ATOM 0 HG12 ILE A 28 61.346 9.008 6.134 1.00 0.00 H new ATOM 0 HG13 ILE A 28 60.659 8.657 7.708 1.00 0.00 H new ATOM 0 HG21 ILE A 28 61.050 6.141 4.998 1.00 0.00 H new ATOM 0 HG22 ILE A 28 59.403 6.327 4.352 1.00 0.00 H new ATOM 0 HG23 ILE A 28 60.605 7.617 4.109 1.00 0.00 H new ATOM 0 HD11 ILE A 28 62.960 7.845 7.556 1.00 0.00 H new ATOM 0 HD12 ILE A 28 61.830 6.484 7.750 1.00 0.00 H new ATOM 0 HD13 ILE A 28 62.528 6.840 6.152 1.00 0.00 H new ATOM 421 N GLU A 29 57.449 7.980 3.837 1.00 0.00 N ATOM 422 CA GLU A 29 56.406 7.352 3.050 1.00 0.00 C ATOM 423 C GLU A 29 57.006 6.308 2.121 1.00 0.00 C ATOM 424 O GLU A 29 58.036 6.541 1.486 1.00 0.00 O ATOM 425 CB GLU A 29 55.631 8.398 2.243 1.00 0.00 C ATOM 426 CG GLU A 29 54.543 7.798 1.367 1.00 0.00 C ATOM 427 CD GLU A 29 53.674 8.847 0.706 1.00 0.00 C ATOM 428 OE1 GLU A 29 54.124 9.462 -0.279 1.00 0.00 O ATOM 429 OE2 GLU A 29 52.529 9.044 1.161 1.00 0.00 O ATOM 0 H GLU A 29 58.118 8.525 3.293 1.00 0.00 H new ATOM 0 HA GLU A 29 55.711 6.861 3.730 1.00 0.00 H new ATOM 0 HB2 GLU A 29 55.181 9.115 2.929 1.00 0.00 H new ATOM 0 HB3 GLU A 29 56.329 8.952 1.615 1.00 0.00 H new ATOM 0 HG2 GLU A 29 55.003 7.178 0.598 1.00 0.00 H new ATOM 0 HG3 GLU A 29 53.916 7.143 1.972 1.00 0.00 H new ATOM 436 N MET A 30 56.374 5.148 2.066 1.00 0.00 N ATOM 437 CA MET A 30 56.810 4.092 1.174 1.00 0.00 C ATOM 438 C MET A 30 55.747 3.857 0.111 1.00 0.00 C ATOM 439 O MET A 30 54.603 3.533 0.426 1.00 0.00 O ATOM 440 CB MET A 30 57.089 2.804 1.955 1.00 0.00 C ATOM 441 CG MET A 30 58.057 2.997 3.116 1.00 0.00 C ATOM 442 SD MET A 30 58.484 1.455 3.953 1.00 0.00 S ATOM 443 CE MET A 30 59.452 0.639 2.685 1.00 0.00 C ATOM 0 H MET A 30 55.557 4.915 2.630 1.00 0.00 H new ATOM 0 HA MET A 30 57.738 4.395 0.689 1.00 0.00 H new ATOM 0 HB2 MET A 30 56.148 2.409 2.338 1.00 0.00 H new ATOM 0 HB3 MET A 30 57.495 2.056 1.274 1.00 0.00 H new ATOM 0 HG2 MET A 30 58.969 3.466 2.746 1.00 0.00 H new ATOM 0 HG3 MET A 30 57.615 3.684 3.838 1.00 0.00 H new ATOM 0 HE1 MET A 30 59.052 -0.359 2.508 1.00 0.00 H new ATOM 0 HE2 MET A 30 59.405 1.218 1.763 1.00 0.00 H new ATOM 0 HE3 MET A 30 60.489 0.562 3.012 1.00 0.00 H new ATOM 453 N LYS A 31 56.123 4.055 -1.144 1.00 0.00 N ATOM 454 CA LYS A 31 55.191 3.911 -2.254 1.00 0.00 C ATOM 455 C LYS A 31 54.901 2.445 -2.533 1.00 0.00 C ATOM 456 O LYS A 31 55.819 1.630 -2.621 1.00 0.00 O ATOM 457 CB LYS A 31 55.746 4.565 -3.523 1.00 0.00 C ATOM 458 CG LYS A 31 55.363 6.029 -3.703 1.00 0.00 C ATOM 459 CD LYS A 31 56.005 6.933 -2.665 1.00 0.00 C ATOM 460 CE LYS A 31 55.728 8.399 -2.970 1.00 0.00 C ATOM 461 NZ LYS A 31 54.289 8.747 -2.805 1.00 0.00 N ATOM 0 H LYS A 31 57.069 4.317 -1.420 1.00 0.00 H new ATOM 0 HA LYS A 31 54.265 4.411 -1.969 1.00 0.00 H new ATOM 0 HB2 LYS A 31 56.833 4.487 -3.510 1.00 0.00 H new ATOM 0 HB3 LYS A 31 55.396 4.003 -4.389 1.00 0.00 H new ATOM 0 HG2 LYS A 31 55.659 6.358 -4.699 1.00 0.00 H new ATOM 0 HG3 LYS A 31 54.279 6.127 -3.644 1.00 0.00 H new ATOM 0 HD2 LYS A 31 55.622 6.685 -1.675 1.00 0.00 H new ATOM 0 HD3 LYS A 31 57.081 6.760 -2.643 1.00 0.00 H new ATOM 0 HE2 LYS A 31 56.329 9.025 -2.311 1.00 0.00 H new ATOM 0 HE3 LYS A 31 56.039 8.621 -3.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 54.124 9.714 -3.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 53.706 8.080 -3.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 54.031 8.691 -1.799 1.00 0.00 H new ATOM 475 N ALA A 32 53.623 2.126 -2.665 1.00 0.00 N ATOM 476 CA ALA A 32 53.202 0.782 -3.030 1.00 0.00 C ATOM 477 C ALA A 32 53.101 0.662 -4.546 1.00 0.00 C ATOM 478 O ALA A 32 52.138 1.130 -5.157 1.00 0.00 O ATOM 479 CB ALA A 32 51.872 0.445 -2.372 1.00 0.00 C ATOM 0 H ALA A 32 52.856 2.783 -2.524 1.00 0.00 H new ATOM 0 HA ALA A 32 53.946 0.069 -2.674 1.00 0.00 H new ATOM 0 HB1 ALA A 32 51.571 -0.564 -2.655 1.00 0.00 H new ATOM 0 HB2 ALA A 32 51.977 0.501 -1.289 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.113 1.155 -2.700 1.00 0.00 H new ATOM 485 N LEU A 33 54.109 0.055 -5.149 1.00 0.00 N ATOM 486 CA LEU A 33 54.172 -0.064 -6.598 1.00 0.00 C ATOM 487 C LEU A 33 53.993 -1.516 -7.029 1.00 0.00 C ATOM 488 O LEU A 33 54.135 -2.436 -6.221 1.00 0.00 O ATOM 489 CB LEU A 33 55.512 0.467 -7.118 1.00 0.00 C ATOM 490 CG LEU A 33 55.866 1.897 -6.692 1.00 0.00 C ATOM 491 CD1 LEU A 33 57.207 2.302 -7.282 1.00 0.00 C ATOM 492 CD2 LEU A 33 54.782 2.877 -7.115 1.00 0.00 C ATOM 0 H LEU A 33 54.898 -0.365 -4.657 1.00 0.00 H new ATOM 0 HA LEU A 33 53.362 0.530 -7.022 1.00 0.00 H new ATOM 0 HB2 LEU A 33 56.304 -0.201 -6.779 1.00 0.00 H new ATOM 0 HB3 LEU A 33 55.502 0.423 -8.207 1.00 0.00 H new ATOM 0 HG LEU A 33 55.936 1.922 -5.605 1.00 0.00 H new ATOM 0 HD11 LEU A 33 57.448 3.319 -6.973 1.00 0.00 H new ATOM 0 HD12 LEU A 33 57.981 1.622 -6.927 1.00 0.00 H new ATOM 0 HD13 LEU A 33 57.155 2.256 -8.370 1.00 0.00 H new ATOM 0 HD21 LEU A 33 55.058 3.883 -6.800 1.00 0.00 H new ATOM 0 HD22 LEU A 33 54.673 2.853 -8.199 1.00 0.00 H new ATOM 0 HD23 LEU A 33 53.837 2.598 -6.649 1.00 0.00 H new ATOM 504 N CYS A 34 53.664 -1.712 -8.300 1.00 0.00 N ATOM 505 CA CYS A 34 53.547 -3.049 -8.868 1.00 0.00 C ATOM 506 C CYS A 34 54.936 -3.598 -9.172 1.00 0.00 C ATOM 507 O CYS A 34 55.598 -3.124 -10.087 1.00 0.00 O ATOM 508 CB CYS A 34 52.702 -2.999 -10.144 1.00 0.00 C ATOM 509 SG CYS A 34 52.528 -4.584 -11.006 1.00 0.00 S ATOM 0 H CYS A 34 53.473 -0.958 -8.960 1.00 0.00 H new ATOM 0 HA CYS A 34 53.056 -3.707 -8.151 1.00 0.00 H new ATOM 0 HB2 CYS A 34 51.709 -2.629 -9.890 1.00 0.00 H new ATOM 0 HB3 CYS A 34 53.146 -2.276 -10.829 1.00 0.00 H new ATOM 0 HG CYS A 34 53.473 -4.703 -11.891 1.00 0.00 H new ATOM 514 N PRO A 35 55.380 -4.621 -8.426 1.00 0.00 N ATOM 515 CA PRO A 35 56.764 -5.131 -8.487 1.00 0.00 C ATOM 516 C PRO A 35 57.211 -5.559 -9.885 1.00 0.00 C ATOM 517 O PRO A 35 58.405 -5.582 -10.180 1.00 0.00 O ATOM 518 CB PRO A 35 56.740 -6.343 -7.553 1.00 0.00 C ATOM 519 CG PRO A 35 55.604 -6.088 -6.634 1.00 0.00 C ATOM 520 CD PRO A 35 54.569 -5.372 -7.453 1.00 0.00 C ATOM 0 HA PRO A 35 57.473 -4.352 -8.205 1.00 0.00 H new ATOM 0 HB2 PRO A 35 56.599 -7.269 -8.110 1.00 0.00 H new ATOM 0 HB3 PRO A 35 57.678 -6.440 -7.006 1.00 0.00 H new ATOM 0 HG2 PRO A 35 55.208 -7.021 -6.233 1.00 0.00 H new ATOM 0 HG3 PRO A 35 55.917 -5.483 -5.783 1.00 0.00 H new ATOM 0 HD2 PRO A 35 53.891 -6.069 -7.945 1.00 0.00 H new ATOM 0 HD3 PRO A 35 53.957 -4.710 -6.841 1.00 0.00 H new ATOM 528 N ASP A 36 56.262 -5.891 -10.745 1.00 0.00 N ATOM 529 CA ASP A 36 56.592 -6.377 -12.081 1.00 0.00 C ATOM 530 C ASP A 36 57.044 -5.235 -12.994 1.00 0.00 C ATOM 531 O ASP A 36 57.771 -5.456 -13.959 1.00 0.00 O ATOM 532 CB ASP A 36 55.391 -7.107 -12.698 1.00 0.00 C ATOM 533 CG ASP A 36 54.609 -6.252 -13.678 1.00 0.00 C ATOM 534 OD1 ASP A 36 53.856 -5.346 -13.235 1.00 0.00 O ATOM 535 OD2 ASP A 36 54.732 -6.477 -14.893 1.00 0.00 O ATOM 0 H ASP A 36 55.263 -5.835 -10.547 1.00 0.00 H new ATOM 0 HA ASP A 36 57.421 -7.078 -11.984 1.00 0.00 H new ATOM 0 HB2 ASP A 36 55.742 -8.004 -13.209 1.00 0.00 H new ATOM 0 HB3 ASP A 36 54.725 -7.435 -11.900 1.00 0.00 H new ATOM 540 N CYS A 37 56.627 -4.013 -12.679 1.00 0.00 N ATOM 541 CA CYS A 37 56.917 -2.871 -13.543 1.00 0.00 C ATOM 542 C CYS A 37 57.393 -1.644 -12.762 1.00 0.00 C ATOM 543 O CYS A 37 57.872 -0.675 -13.354 1.00 0.00 O ATOM 544 CB CYS A 37 55.671 -2.522 -14.358 1.00 0.00 C ATOM 545 SG CYS A 37 54.144 -2.425 -13.382 1.00 0.00 S ATOM 0 H CYS A 37 56.092 -3.788 -11.840 1.00 0.00 H new ATOM 0 HA CYS A 37 57.734 -3.160 -14.204 1.00 0.00 H new ATOM 0 HB2 CYS A 37 55.832 -1.565 -14.855 1.00 0.00 H new ATOM 0 HB3 CYS A 37 55.542 -3.270 -15.140 1.00 0.00 H new ATOM 0 HG CYS A 37 53.505 -3.554 -13.462 1.00 0.00 H new ATOM 550 N HIS A 38 57.249 -1.685 -11.438 1.00 0.00 N ATOM 551 CA HIS A 38 57.589 -0.556 -10.566 1.00 0.00 C ATOM 552 C HIS A 38 56.771 0.683 -10.916 1.00 0.00 C ATOM 553 O HIS A 38 57.172 1.809 -10.622 1.00 0.00 O ATOM 554 CB HIS A 38 59.088 -0.251 -10.615 1.00 0.00 C ATOM 555 CG HIS A 38 59.905 -1.178 -9.769 1.00 0.00 C ATOM 556 ND1 HIS A 38 60.580 -2.266 -10.275 1.00 0.00 N ATOM 557 CD2 HIS A 38 60.135 -1.184 -8.435 1.00 0.00 C ATOM 558 CE1 HIS A 38 61.190 -2.901 -9.288 1.00 0.00 C ATOM 559 NE2 HIS A 38 60.935 -2.265 -8.159 1.00 0.00 N ATOM 0 H HIS A 38 56.894 -2.500 -10.938 1.00 0.00 H new ATOM 0 HA HIS A 38 57.337 -0.844 -9.545 1.00 0.00 H new ATOM 0 HB2 HIS A 38 59.432 -0.313 -11.648 1.00 0.00 H new ATOM 0 HB3 HIS A 38 59.255 0.774 -10.285 1.00 0.00 H new ATOM 0 HD2 HIS A 38 59.758 -0.469 -7.719 1.00 0.00 H new ATOM 0 HE1 HIS A 38 61.795 -3.790 -9.388 1.00 0.00 H new ATOM 0 HE2 HIS A 38 61.276 -2.532 -7.236 1.00 0.00 H new ATOM 568 N GLN A 39 55.614 0.466 -11.532 1.00 0.00 N ATOM 569 CA GLN A 39 54.696 1.549 -11.841 1.00 0.00 C ATOM 570 C GLN A 39 53.633 1.643 -10.750 1.00 0.00 C ATOM 571 O GLN A 39 53.307 0.635 -10.111 1.00 0.00 O ATOM 572 CB GLN A 39 54.039 1.322 -13.209 1.00 0.00 C ATOM 573 CG GLN A 39 55.025 1.194 -14.366 1.00 0.00 C ATOM 574 CD GLN A 39 55.980 2.370 -14.470 1.00 0.00 C ATOM 575 OE1 GLN A 39 55.681 3.375 -15.114 1.00 0.00 O ATOM 576 NE2 GLN A 39 57.151 2.238 -13.870 1.00 0.00 N ATOM 0 H GLN A 39 55.291 -0.456 -11.827 1.00 0.00 H new ATOM 0 HA GLN A 39 55.251 2.486 -11.882 1.00 0.00 H new ATOM 0 HB2 GLN A 39 53.433 0.417 -13.162 1.00 0.00 H new ATOM 0 HB3 GLN A 39 53.361 2.150 -13.415 1.00 0.00 H new ATOM 0 HG2 GLN A 39 55.601 0.276 -14.245 1.00 0.00 H new ATOM 0 HG3 GLN A 39 54.470 1.101 -15.299 1.00 0.00 H new ATOM 0 HE21 GLN A 39 57.362 1.389 -13.345 1.00 0.00 H new ATOM 0 HE22 GLN A 39 57.843 2.985 -13.932 1.00 0.00 H new ATOM 585 N PRO A 40 53.099 2.854 -10.512 1.00 0.00 N ATOM 586 CA PRO A 40 52.109 3.104 -9.453 1.00 0.00 C ATOM 587 C PRO A 40 50.857 2.236 -9.572 1.00 0.00 C ATOM 588 O PRO A 40 50.340 2.002 -10.671 1.00 0.00 O ATOM 589 CB PRO A 40 51.750 4.581 -9.633 1.00 0.00 C ATOM 590 CG PRO A 40 52.911 5.172 -10.353 1.00 0.00 C ATOM 591 CD PRO A 40 53.431 4.087 -11.250 1.00 0.00 C ATOM 0 HA PRO A 40 52.517 2.861 -8.472 1.00 0.00 H new ATOM 0 HB2 PRO A 40 50.830 4.697 -10.205 1.00 0.00 H new ATOM 0 HB3 PRO A 40 51.591 5.069 -8.671 1.00 0.00 H new ATOM 0 HG2 PRO A 40 52.609 6.046 -10.931 1.00 0.00 H new ATOM 0 HG3 PRO A 40 53.679 5.502 -9.653 1.00 0.00 H new ATOM 0 HD2 PRO A 40 52.954 4.111 -12.230 1.00 0.00 H new ATOM 0 HD3 PRO A 40 54.504 4.181 -11.416 1.00 0.00 H new ATOM 599 N LEU A 41 50.378 1.765 -8.429 1.00 0.00 N ATOM 600 CA LEU A 41 49.179 0.947 -8.364 1.00 0.00 C ATOM 601 C LEU A 41 47.945 1.809 -8.136 1.00 0.00 C ATOM 602 O LEU A 41 48.030 2.892 -7.553 1.00 0.00 O ATOM 603 CB LEU A 41 49.303 -0.076 -7.231 1.00 0.00 C ATOM 604 CG LEU A 41 50.287 -1.217 -7.485 1.00 0.00 C ATOM 605 CD1 LEU A 41 50.634 -1.919 -6.183 1.00 0.00 C ATOM 606 CD2 LEU A 41 49.697 -2.205 -8.477 1.00 0.00 C ATOM 0 H LEU A 41 50.811 1.940 -7.522 1.00 0.00 H new ATOM 0 HA LEU A 41 49.071 0.427 -9.316 1.00 0.00 H new ATOM 0 HB2 LEU A 41 49.605 0.447 -6.323 1.00 0.00 H new ATOM 0 HB3 LEU A 41 48.319 -0.503 -7.040 1.00 0.00 H new ATOM 0 HG LEU A 41 51.202 -0.801 -7.906 1.00 0.00 H new ATOM 0 HD11 LEU A 41 51.336 -2.729 -6.382 1.00 0.00 H new ATOM 0 HD12 LEU A 41 51.088 -1.206 -5.495 1.00 0.00 H new ATOM 0 HD13 LEU A 41 49.727 -2.326 -5.736 1.00 0.00 H new ATOM 0 HD21 LEU A 41 50.407 -3.014 -8.651 1.00 0.00 H new ATOM 0 HD22 LEU A 41 48.771 -2.615 -8.075 1.00 0.00 H new ATOM 0 HD23 LEU A 41 49.490 -1.696 -9.418 1.00 0.00 H new ATOM 618 N GLN A 42 46.808 1.328 -8.605 1.00 0.00 N ATOM 619 CA GLN A 42 45.536 1.985 -8.369 1.00 0.00 C ATOM 620 C GLN A 42 44.867 1.343 -7.160 1.00 0.00 C ATOM 621 O GLN A 42 44.512 0.162 -7.190 1.00 0.00 O ATOM 622 CB GLN A 42 44.642 1.877 -9.608 1.00 0.00 C ATOM 623 CG GLN A 42 43.388 2.735 -9.538 1.00 0.00 C ATOM 624 CD GLN A 42 42.603 2.732 -10.837 1.00 0.00 C ATOM 625 OE1 GLN A 42 42.591 1.744 -11.571 1.00 0.00 O ATOM 626 NE2 GLN A 42 41.951 3.843 -11.136 1.00 0.00 N ATOM 0 H GLN A 42 46.741 0.474 -9.158 1.00 0.00 H new ATOM 0 HA GLN A 42 45.700 3.044 -8.169 1.00 0.00 H new ATOM 0 HB2 GLN A 42 45.219 2.165 -10.487 1.00 0.00 H new ATOM 0 HB3 GLN A 42 44.351 0.835 -9.745 1.00 0.00 H new ATOM 0 HG2 GLN A 42 42.750 2.373 -8.732 1.00 0.00 H new ATOM 0 HG3 GLN A 42 43.667 3.759 -9.289 1.00 0.00 H new ATOM 0 HE21 GLN A 42 41.985 4.641 -10.502 1.00 0.00 H new ATOM 0 HE22 GLN A 42 41.414 3.902 -12.001 1.00 0.00 H new ATOM 635 N VAL A 43 44.734 2.114 -6.093 1.00 0.00 N ATOM 636 CA VAL A 43 44.207 1.604 -4.836 1.00 0.00 C ATOM 637 C VAL A 43 42.695 1.427 -4.899 1.00 0.00 C ATOM 638 O VAL A 43 41.938 2.394 -4.797 1.00 0.00 O ATOM 639 CB VAL A 43 44.565 2.538 -3.657 1.00 0.00 C ATOM 640 CG1 VAL A 43 44.055 1.973 -2.339 1.00 0.00 C ATOM 641 CG2 VAL A 43 46.068 2.770 -3.593 1.00 0.00 C ATOM 0 H VAL A 43 44.985 3.102 -6.072 1.00 0.00 H new ATOM 0 HA VAL A 43 44.670 0.631 -4.671 1.00 0.00 H new ATOM 0 HB VAL A 43 44.075 3.497 -3.826 1.00 0.00 H new ATOM 0 HG11 VAL A 43 44.320 2.649 -1.526 1.00 0.00 H new ATOM 0 HG12 VAL A 43 42.971 1.867 -2.384 1.00 0.00 H new ATOM 0 HG13 VAL A 43 44.508 0.998 -2.162 1.00 0.00 H new ATOM 0 HG21 VAL A 43 46.299 3.430 -2.757 1.00 0.00 H new ATOM 0 HG22 VAL A 43 46.578 1.817 -3.455 1.00 0.00 H new ATOM 0 HG23 VAL A 43 46.405 3.230 -4.522 1.00 0.00 H new ATOM 651 N LEU A 44 42.260 0.188 -5.080 1.00 0.00 N ATOM 652 CA LEU A 44 40.842 -0.129 -5.084 1.00 0.00 C ATOM 653 C LEU A 44 40.374 -0.405 -3.664 1.00 0.00 C ATOM 654 O LEU A 44 40.429 -1.539 -3.194 1.00 0.00 O ATOM 655 CB LEU A 44 40.556 -1.349 -5.966 1.00 0.00 C ATOM 656 CG LEU A 44 41.000 -1.229 -7.423 1.00 0.00 C ATOM 657 CD1 LEU A 44 40.620 -2.481 -8.196 1.00 0.00 C ATOM 658 CD2 LEU A 44 40.386 0.001 -8.068 1.00 0.00 C ATOM 0 H LEU A 44 42.872 -0.615 -5.226 1.00 0.00 H new ATOM 0 HA LEU A 44 40.300 0.725 -5.490 1.00 0.00 H new ATOM 0 HB2 LEU A 44 41.047 -2.217 -5.525 1.00 0.00 H new ATOM 0 HB3 LEU A 44 39.484 -1.546 -5.947 1.00 0.00 H new ATOM 0 HG LEU A 44 42.085 -1.123 -7.446 1.00 0.00 H new ATOM 0 HD11 LEU A 44 40.943 -2.381 -9.232 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.106 -3.347 -7.747 1.00 0.00 H new ATOM 0 HD13 LEU A 44 39.539 -2.614 -8.164 1.00 0.00 H new ATOM 0 HD21 LEU A 44 40.714 0.070 -9.105 1.00 0.00 H new ATOM 0 HD22 LEU A 44 39.299 -0.075 -8.035 1.00 0.00 H new ATOM 0 HD23 LEU A 44 40.704 0.892 -7.527 1.00 0.00 H new ATOM 670 N LYS A 45 39.952 0.637 -2.971 1.00 0.00 N ATOM 671 CA LYS A 45 39.522 0.498 -1.590 1.00 0.00 C ATOM 672 C LYS A 45 38.024 0.750 -1.468 1.00 0.00 C ATOM 673 O LYS A 45 37.554 1.869 -1.674 1.00 0.00 O ATOM 674 CB LYS A 45 40.311 1.466 -0.703 1.00 0.00 C ATOM 675 CG LYS A 45 39.964 1.373 0.774 1.00 0.00 C ATOM 676 CD LYS A 45 40.897 2.230 1.617 1.00 0.00 C ATOM 677 CE LYS A 45 40.479 2.246 3.079 1.00 0.00 C ATOM 678 NZ LYS A 45 39.223 3.011 3.291 1.00 0.00 N ATOM 0 H LYS A 45 39.898 1.586 -3.340 1.00 0.00 H new ATOM 0 HA LYS A 45 39.718 -0.521 -1.258 1.00 0.00 H new ATOM 0 HB2 LYS A 45 41.376 1.272 -0.828 1.00 0.00 H new ATOM 0 HB3 LYS A 45 40.131 2.485 -1.045 1.00 0.00 H new ATOM 0 HG2 LYS A 45 38.934 1.694 0.928 1.00 0.00 H new ATOM 0 HG3 LYS A 45 40.027 0.335 1.100 1.00 0.00 H new ATOM 0 HD2 LYS A 45 41.915 1.850 1.534 1.00 0.00 H new ATOM 0 HD3 LYS A 45 40.905 3.249 1.230 1.00 0.00 H new ATOM 0 HE2 LYS A 45 40.343 1.222 3.428 1.00 0.00 H new ATOM 0 HE3 LYS A 45 41.276 2.685 3.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 39.073 3.156 4.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 39.294 3.934 2.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 38.422 2.479 2.895 1.00 0.00 H new ATOM 692 N ALA A 46 37.277 -0.299 -1.149 1.00 0.00 N ATOM 693 CA ALA A 46 35.832 -0.186 -0.998 1.00 0.00 C ATOM 694 C ALA A 46 35.470 0.217 0.425 1.00 0.00 C ATOM 695 O ALA A 46 34.694 1.147 0.640 1.00 0.00 O ATOM 696 CB ALA A 46 35.156 -1.496 -1.372 1.00 0.00 C ATOM 0 H ALA A 46 37.647 -1.236 -0.990 1.00 0.00 H new ATOM 0 HA ALA A 46 35.475 0.592 -1.673 1.00 0.00 H new ATOM 0 HB1 ALA A 46 34.077 -1.395 -1.254 1.00 0.00 H new ATOM 0 HB2 ALA A 46 35.386 -1.741 -2.409 1.00 0.00 H new ATOM 0 HB3 ALA A 46 35.519 -2.292 -0.722 1.00 0.00 H new ATOM 702 N CYS A 47 36.044 -0.488 1.390 1.00 0.00 N ATOM 703 CA CYS A 47 35.826 -0.189 2.800 1.00 0.00 C ATOM 704 C CYS A 47 36.908 -0.854 3.640 1.00 0.00 C ATOM 705 O CYS A 47 37.834 -0.193 4.115 1.00 0.00 O ATOM 706 CB CYS A 47 34.436 -0.660 3.245 1.00 0.00 C ATOM 707 SG CYS A 47 34.043 -0.319 4.978 1.00 0.00 S ATOM 0 H CYS A 47 36.669 -1.277 1.221 1.00 0.00 H new ATOM 0 HA CYS A 47 35.879 0.890 2.943 1.00 0.00 H new ATOM 0 HB2 CYS A 47 33.686 -0.181 2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 47 34.359 -1.734 3.073 1.00 0.00 H new ATOM 0 HG CYS A 47 32.848 -0.755 5.246 1.00 0.00 H new ATOM 713 N GLY A 48 36.798 -2.166 3.798 1.00 0.00 N ATOM 714 CA GLY A 48 37.802 -2.918 4.523 1.00 0.00 C ATOM 715 C GLY A 48 38.673 -3.714 3.579 1.00 0.00 C ATOM 716 O GLY A 48 39.768 -4.155 3.937 1.00 0.00 O ATOM 0 H GLY A 48 36.026 -2.725 3.435 1.00 0.00 H new ATOM 0 HA2 GLY A 48 38.421 -2.236 5.106 1.00 0.00 H new ATOM 0 HA3 GLY A 48 37.317 -3.591 5.230 1.00 0.00 H new ATOM 720 N ALA A 49 38.171 -3.905 2.368 1.00 0.00 N ATOM 721 CA ALA A 49 38.911 -4.599 1.331 1.00 0.00 C ATOM 722 C ALA A 49 39.636 -3.600 0.439 1.00 0.00 C ATOM 723 O ALA A 49 39.090 -2.546 0.093 1.00 0.00 O ATOM 724 CB ALA A 49 37.974 -5.467 0.505 1.00 0.00 C ATOM 0 H ALA A 49 37.246 -3.585 2.080 1.00 0.00 H new ATOM 0 HA ALA A 49 39.653 -5.243 1.804 1.00 0.00 H new ATOM 0 HB1 ALA A 49 38.543 -5.982 -0.269 1.00 0.00 H new ATOM 0 HB2 ALA A 49 37.494 -6.202 1.152 1.00 0.00 H new ATOM 0 HB3 ALA A 49 37.213 -4.840 0.040 1.00 0.00 H new ATOM 730 N VAL A 50 40.868 -3.929 0.088 1.00 0.00 N ATOM 731 CA VAL A 50 41.680 -3.071 -0.757 1.00 0.00 C ATOM 732 C VAL A 50 42.440 -3.910 -1.782 1.00 0.00 C ATOM 733 O VAL A 50 43.153 -4.852 -1.428 1.00 0.00 O ATOM 734 CB VAL A 50 42.667 -2.216 0.079 1.00 0.00 C ATOM 735 CG1 VAL A 50 43.525 -3.088 0.986 1.00 0.00 C ATOM 736 CG2 VAL A 50 43.540 -1.356 -0.824 1.00 0.00 C ATOM 0 H VAL A 50 41.330 -4.791 0.378 1.00 0.00 H new ATOM 0 HA VAL A 50 41.012 -2.387 -1.280 1.00 0.00 H new ATOM 0 HB VAL A 50 42.076 -1.555 0.713 1.00 0.00 H new ATOM 0 HG11 VAL A 50 44.206 -2.458 1.558 1.00 0.00 H new ATOM 0 HG12 VAL A 50 42.883 -3.644 1.670 1.00 0.00 H new ATOM 0 HG13 VAL A 50 44.101 -3.787 0.380 1.00 0.00 H new ATOM 0 HG21 VAL A 50 44.224 -0.766 -0.214 1.00 0.00 H new ATOM 0 HG22 VAL A 50 44.113 -1.997 -1.494 1.00 0.00 H new ATOM 0 HG23 VAL A 50 42.909 -0.689 -1.411 1.00 0.00 H new ATOM 746 N ASP A 51 42.269 -3.583 -3.054 1.00 0.00 N ATOM 747 CA ASP A 51 42.913 -4.331 -4.122 1.00 0.00 C ATOM 748 C ASP A 51 43.934 -3.458 -4.829 1.00 0.00 C ATOM 749 O ASP A 51 43.668 -2.292 -5.126 1.00 0.00 O ATOM 750 CB ASP A 51 41.877 -4.840 -5.132 1.00 0.00 C ATOM 751 CG ASP A 51 40.878 -5.803 -4.517 1.00 0.00 C ATOM 752 OD1 ASP A 51 39.894 -5.338 -3.904 1.00 0.00 O ATOM 753 OD2 ASP A 51 41.063 -7.028 -4.646 1.00 0.00 O ATOM 0 H ASP A 51 41.690 -2.805 -3.371 1.00 0.00 H new ATOM 0 HA ASP A 51 43.418 -5.190 -3.680 1.00 0.00 H new ATOM 0 HB2 ASP A 51 41.342 -3.990 -5.556 1.00 0.00 H new ATOM 0 HB3 ASP A 51 42.392 -5.335 -5.955 1.00 0.00 H new ATOM 758 N TYR A 52 45.107 -4.016 -5.077 1.00 0.00 N ATOM 759 CA TYR A 52 46.146 -3.306 -5.802 1.00 0.00 C ATOM 760 C TYR A 52 45.993 -3.556 -7.289 1.00 0.00 C ATOM 761 O TYR A 52 46.345 -4.620 -7.783 1.00 0.00 O ATOM 762 CB TYR A 52 47.535 -3.752 -5.348 1.00 0.00 C ATOM 763 CG TYR A 52 47.862 -3.400 -3.917 1.00 0.00 C ATOM 764 CD1 TYR A 52 48.152 -2.092 -3.552 1.00 0.00 C ATOM 765 CD2 TYR A 52 47.889 -4.378 -2.933 1.00 0.00 C ATOM 766 CE1 TYR A 52 48.458 -1.769 -2.245 1.00 0.00 C ATOM 767 CE2 TYR A 52 48.193 -4.062 -1.625 1.00 0.00 C ATOM 768 CZ TYR A 52 48.478 -2.757 -1.285 1.00 0.00 C ATOM 769 OH TYR A 52 48.785 -2.444 0.019 1.00 0.00 O ATOM 0 H TYR A 52 45.363 -4.960 -4.786 1.00 0.00 H new ATOM 0 HA TYR A 52 46.042 -2.241 -5.594 1.00 0.00 H new ATOM 0 HB2 TYR A 52 47.616 -4.832 -5.472 1.00 0.00 H new ATOM 0 HB3 TYR A 52 48.281 -3.299 -6.001 1.00 0.00 H new ATOM 0 HD1 TYR A 52 48.138 -1.315 -4.302 1.00 0.00 H new ATOM 0 HD2 TYR A 52 47.669 -5.402 -3.195 1.00 0.00 H new ATOM 0 HE1 TYR A 52 48.681 -0.747 -1.976 1.00 0.00 H new ATOM 0 HE2 TYR A 52 48.208 -4.834 -0.870 1.00 0.00 H new ATOM 0 HH TYR A 52 48.501 -1.526 0.210 1.00 0.00 H new ATOM 779 N PHE A 53 45.447 -2.590 -7.999 1.00 0.00 N ATOM 780 CA PHE A 53 45.224 -2.748 -9.422 1.00 0.00 C ATOM 781 C PHE A 53 46.308 -2.036 -10.212 1.00 0.00 C ATOM 782 O PHE A 53 46.453 -0.820 -10.121 1.00 0.00 O ATOM 783 CB PHE A 53 43.847 -2.203 -9.799 1.00 0.00 C ATOM 784 CG PHE A 53 43.498 -2.386 -11.247 1.00 0.00 C ATOM 785 CD1 PHE A 53 43.186 -3.640 -11.743 1.00 0.00 C ATOM 786 CD2 PHE A 53 43.481 -1.304 -12.107 1.00 0.00 C ATOM 787 CE1 PHE A 53 42.865 -3.809 -13.074 1.00 0.00 C ATOM 788 CE2 PHE A 53 43.160 -1.466 -13.438 1.00 0.00 C ATOM 789 CZ PHE A 53 42.851 -2.720 -13.922 1.00 0.00 C ATOM 0 H PHE A 53 45.151 -1.692 -7.617 1.00 0.00 H new ATOM 0 HA PHE A 53 45.262 -3.810 -9.666 1.00 0.00 H new ATOM 0 HB2 PHE A 53 43.092 -2.697 -9.188 1.00 0.00 H new ATOM 0 HB3 PHE A 53 43.808 -1.141 -9.557 1.00 0.00 H new ATOM 0 HD1 PHE A 53 43.194 -4.494 -11.082 1.00 0.00 H new ATOM 0 HD2 PHE A 53 43.722 -0.320 -11.732 1.00 0.00 H new ATOM 0 HE1 PHE A 53 42.625 -4.792 -13.452 1.00 0.00 H new ATOM 0 HE2 PHE A 53 43.151 -0.613 -14.100 1.00 0.00 H new ATOM 0 HZ PHE A 53 42.598 -2.850 -14.964 1.00 0.00 H new ATOM 799 N CYS A 54 47.086 -2.786 -10.970 1.00 0.00 N ATOM 800 CA CYS A 54 48.104 -2.185 -11.809 1.00 0.00 C ATOM 801 C CYS A 54 47.451 -1.611 -13.055 1.00 0.00 C ATOM 802 O CYS A 54 47.301 -2.308 -14.069 1.00 0.00 O ATOM 803 CB CYS A 54 49.184 -3.205 -12.184 1.00 0.00 C ATOM 804 SG CYS A 54 50.563 -2.529 -13.152 1.00 0.00 S ATOM 0 H CYS A 54 47.033 -3.803 -11.022 1.00 0.00 H new ATOM 0 HA CYS A 54 48.591 -1.383 -11.254 1.00 0.00 H new ATOM 0 HB2 CYS A 54 49.581 -3.646 -11.270 1.00 0.00 H new ATOM 0 HB3 CYS A 54 48.721 -4.012 -12.752 1.00 0.00 H new ATOM 0 HG CYS A 54 51.098 -3.475 -13.865 1.00 0.00 H new ATOM 809 N GLN A 55 47.026 -0.357 -12.959 1.00 0.00 N ATOM 810 CA GLN A 55 46.374 0.313 -14.068 1.00 0.00 C ATOM 811 C GLN A 55 47.395 0.623 -15.143 1.00 0.00 C ATOM 812 O GLN A 55 48.087 1.633 -15.089 1.00 0.00 O ATOM 813 CB GLN A 55 45.654 1.580 -13.599 1.00 0.00 C ATOM 814 CG GLN A 55 44.748 2.189 -14.660 1.00 0.00 C ATOM 815 CD GLN A 55 45.420 3.273 -15.483 1.00 0.00 C ATOM 816 OE1 GLN A 55 46.302 4.036 -14.859 1.00 0.00 O flip ATOM 817 NE2 GLN A 55 45.129 3.437 -16.667 1.00 0.00 N flip ATOM 0 H GLN A 55 47.124 0.215 -12.120 1.00 0.00 H new ATOM 0 HA GLN A 55 45.616 -0.349 -14.487 1.00 0.00 H new ATOM 0 HB2 GLN A 55 45.060 1.345 -12.716 1.00 0.00 H new ATOM 0 HB3 GLN A 55 46.396 2.320 -13.297 1.00 0.00 H new ATOM 0 HG2 GLN A 55 44.402 1.400 -15.327 1.00 0.00 H new ATOM 0 HG3 GLN A 55 43.865 2.607 -14.176 1.00 0.00 H new ATOM 0 HE21 GLN A 55 44.444 2.827 -17.113 1.00 0.00 H new ATOM 0 HE22 GLN A 55 45.573 4.183 -17.203 1.00 0.00 H new ATOM 826 N HIS A 56 47.466 -0.285 -16.098 1.00 0.00 N ATOM 827 CA HIS A 56 48.455 -0.285 -17.173 1.00 0.00 C ATOM 828 C HIS A 56 48.232 -1.526 -18.018 1.00 0.00 C ATOM 829 O HIS A 56 48.473 -1.530 -19.225 1.00 0.00 O ATOM 830 CB HIS A 56 49.907 -0.280 -16.653 1.00 0.00 C ATOM 831 CG HIS A 56 50.486 1.089 -16.431 1.00 0.00 C ATOM 832 ND1 HIS A 56 50.384 2.108 -17.350 1.00 0.00 N ATOM 833 CD2 HIS A 56 51.158 1.606 -15.373 1.00 0.00 C ATOM 834 CE1 HIS A 56 50.966 3.190 -16.870 1.00 0.00 C ATOM 835 NE2 HIS A 56 51.442 2.918 -15.669 1.00 0.00 N ATOM 0 H HIS A 56 46.818 -1.071 -16.154 1.00 0.00 H new ATOM 0 HA HIS A 56 48.323 0.629 -17.752 1.00 0.00 H new ATOM 0 HB2 HIS A 56 49.945 -0.833 -15.715 1.00 0.00 H new ATOM 0 HB3 HIS A 56 50.536 -0.815 -17.364 1.00 0.00 H new ATOM 0 HD2 HIS A 56 51.422 1.084 -14.465 1.00 0.00 H new ATOM 0 HE1 HIS A 56 51.041 4.141 -17.376 1.00 0.00 H new ATOM 0 HE2 HIS A 56 51.937 3.572 -15.063 1.00 0.00 H new ATOM 844 N GLY A 57 47.763 -2.580 -17.357 1.00 0.00 N ATOM 845 CA GLY A 57 47.472 -3.820 -18.043 1.00 0.00 C ATOM 846 C GLY A 57 48.181 -5.005 -17.420 1.00 0.00 C ATOM 847 O GLY A 57 48.845 -5.769 -18.117 1.00 0.00 O ATOM 0 H GLY A 57 47.580 -2.594 -16.354 1.00 0.00 H new ATOM 0 HA2 GLY A 57 46.396 -3.996 -18.030 1.00 0.00 H new ATOM 0 HA3 GLY A 57 47.768 -3.732 -19.088 1.00 0.00 H new ATOM 851 N HIS A 58 48.071 -5.149 -16.100 1.00 0.00 N ATOM 852 CA HIS A 58 48.679 -6.288 -15.408 1.00 0.00 C ATOM 853 C HIS A 58 47.669 -6.992 -14.508 1.00 0.00 C ATOM 854 O HIS A 58 47.795 -8.184 -14.237 1.00 0.00 O ATOM 855 CB HIS A 58 49.899 -5.859 -14.581 1.00 0.00 C ATOM 856 CG HIS A 58 51.092 -5.474 -15.403 1.00 0.00 C ATOM 857 ND1 HIS A 58 52.019 -4.520 -14.998 1.00 0.00 N ATOM 858 CD2 HIS A 58 51.511 -5.913 -16.615 1.00 0.00 C ATOM 859 CE1 HIS A 58 52.946 -4.398 -15.951 1.00 0.00 C ATOM 860 NE2 HIS A 58 52.657 -5.229 -16.929 1.00 0.00 N ATOM 0 H HIS A 58 47.572 -4.499 -15.492 1.00 0.00 H new ATOM 0 HA HIS A 58 49.010 -6.986 -16.177 1.00 0.00 H new ATOM 0 HB2 HIS A 58 49.618 -5.015 -13.950 1.00 0.00 H new ATOM 0 HB3 HIS A 58 50.178 -6.676 -13.915 1.00 0.00 H new ATOM 0 HD2 HIS A 58 51.030 -6.665 -17.223 1.00 0.00 H new ATOM 0 HE1 HIS A 58 53.793 -3.728 -15.924 1.00 0.00 H new ATOM 0 HE2 HIS A 58 53.199 -5.346 -17.785 1.00 0.00 H new ATOM 868 N GLY A 59 46.670 -6.251 -14.043 1.00 0.00 N ATOM 869 CA GLY A 59 45.641 -6.844 -13.211 1.00 0.00 C ATOM 870 C GLY A 59 45.822 -6.535 -11.738 1.00 0.00 C ATOM 871 O GLY A 59 46.447 -5.530 -11.377 1.00 0.00 O ATOM 0 H GLY A 59 46.555 -5.254 -14.226 1.00 0.00 H new ATOM 0 HA2 GLY A 59 44.665 -6.482 -13.536 1.00 0.00 H new ATOM 0 HA3 GLY A 59 45.644 -7.925 -13.353 1.00 0.00 H new ATOM 875 N LEU A 60 45.278 -7.401 -10.891 1.00 0.00 N ATOM 876 CA LEU A 60 45.306 -7.204 -9.447 1.00 0.00 C ATOM 877 C LEU A 60 46.532 -7.853 -8.817 1.00 0.00 C ATOM 878 O LEU A 60 46.909 -8.974 -9.166 1.00 0.00 O ATOM 879 CB LEU A 60 44.039 -7.776 -8.810 1.00 0.00 C ATOM 880 CG LEU A 60 42.734 -7.089 -9.215 1.00 0.00 C ATOM 881 CD1 LEU A 60 41.543 -7.817 -8.612 1.00 0.00 C ATOM 882 CD2 LEU A 60 42.739 -5.632 -8.780 1.00 0.00 C ATOM 0 H LEU A 60 44.807 -8.257 -11.185 1.00 0.00 H new ATOM 0 HA LEU A 60 45.355 -6.131 -9.263 1.00 0.00 H new ATOM 0 HB2 LEU A 60 43.969 -8.833 -9.067 1.00 0.00 H new ATOM 0 HB3 LEU A 60 44.139 -7.718 -7.726 1.00 0.00 H new ATOM 0 HG LEU A 60 42.650 -7.124 -10.301 1.00 0.00 H new ATOM 0 HD11 LEU A 60 40.622 -7.316 -8.909 1.00 0.00 H new ATOM 0 HD12 LEU A 60 41.527 -8.847 -8.969 1.00 0.00 H new ATOM 0 HD13 LEU A 60 41.625 -7.811 -7.525 1.00 0.00 H new ATOM 0 HD21 LEU A 60 41.802 -5.160 -9.077 1.00 0.00 H new ATOM 0 HD22 LEU A 60 42.846 -5.576 -7.697 1.00 0.00 H new ATOM 0 HD23 LEU A 60 43.573 -5.114 -9.254 1.00 0.00 H new ATOM 894 N ILE A 61 47.139 -7.138 -7.885 1.00 0.00 N ATOM 895 CA ILE A 61 48.302 -7.619 -7.157 1.00 0.00 C ATOM 896 C ILE A 61 47.947 -7.831 -5.683 1.00 0.00 C ATOM 897 O ILE A 61 47.201 -7.043 -5.096 1.00 0.00 O ATOM 898 CB ILE A 61 49.478 -6.615 -7.269 1.00 0.00 C ATOM 899 CG1 ILE A 61 49.813 -6.330 -8.738 1.00 0.00 C ATOM 900 CG2 ILE A 61 50.708 -7.134 -6.536 1.00 0.00 C ATOM 901 CD1 ILE A 61 50.268 -7.551 -9.512 1.00 0.00 C ATOM 0 H ILE A 61 46.838 -6.203 -7.610 1.00 0.00 H new ATOM 0 HA ILE A 61 48.610 -8.567 -7.597 1.00 0.00 H new ATOM 0 HB ILE A 61 49.167 -5.682 -6.799 1.00 0.00 H new ATOM 0 HG12 ILE A 61 48.934 -5.909 -9.226 1.00 0.00 H new ATOM 0 HG13 ILE A 61 50.595 -5.572 -8.782 1.00 0.00 H new ATOM 0 HG21 ILE A 61 51.519 -6.412 -6.629 1.00 0.00 H new ATOM 0 HG22 ILE A 61 50.470 -7.278 -5.482 1.00 0.00 H new ATOM 0 HG23 ILE A 61 51.017 -8.084 -6.971 1.00 0.00 H new ATOM 0 HD11 ILE A 61 50.486 -7.268 -10.542 1.00 0.00 H new ATOM 0 HD12 ILE A 61 51.166 -7.961 -9.050 1.00 0.00 H new ATOM 0 HD13 ILE A 61 49.479 -8.303 -9.501 1.00 0.00 H new ATOM 913 N SER A 62 48.470 -8.902 -5.101 1.00 0.00 N ATOM 914 CA SER A 62 48.225 -9.217 -3.700 1.00 0.00 C ATOM 915 C SER A 62 48.923 -8.215 -2.778 1.00 0.00 C ATOM 916 O SER A 62 49.864 -7.531 -3.185 1.00 0.00 O ATOM 917 CB SER A 62 48.718 -10.632 -3.406 1.00 0.00 C ATOM 918 OG SER A 62 48.213 -11.546 -4.361 1.00 0.00 O ATOM 0 H SER A 62 49.071 -9.572 -5.582 1.00 0.00 H new ATOM 0 HA SER A 62 47.153 -9.154 -3.511 1.00 0.00 H new ATOM 0 HB2 SER A 62 49.808 -10.652 -3.417 1.00 0.00 H new ATOM 0 HB3 SER A 62 48.403 -10.932 -2.406 1.00 0.00 H new ATOM 0 HG SER A 62 48.541 -12.447 -4.157 1.00 0.00 H new ATOM 924 N LYS A 63 48.476 -8.154 -1.528 1.00 0.00 N ATOM 925 CA LYS A 63 49.028 -7.213 -0.559 1.00 0.00 C ATOM 926 C LYS A 63 50.377 -7.708 -0.050 1.00 0.00 C ATOM 927 O LYS A 63 51.214 -6.927 0.394 1.00 0.00 O ATOM 928 CB LYS A 63 48.046 -7.013 0.604 1.00 0.00 C ATOM 929 CG LYS A 63 48.450 -5.915 1.576 1.00 0.00 C ATOM 930 CD LYS A 63 47.326 -5.588 2.548 1.00 0.00 C ATOM 931 CE LYS A 63 47.699 -4.435 3.466 1.00 0.00 C ATOM 932 NZ LYS A 63 48.730 -4.818 4.465 1.00 0.00 N ATOM 0 H LYS A 63 47.731 -8.746 -1.161 1.00 0.00 H new ATOM 0 HA LYS A 63 49.180 -6.251 -1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 63 47.062 -6.780 0.198 1.00 0.00 H new ATOM 0 HB3 LYS A 63 47.951 -7.951 1.151 1.00 0.00 H new ATOM 0 HG2 LYS A 63 49.334 -6.227 2.132 1.00 0.00 H new ATOM 0 HG3 LYS A 63 48.724 -5.018 1.020 1.00 0.00 H new ATOM 0 HD2 LYS A 63 46.425 -5.333 1.991 1.00 0.00 H new ATOM 0 HD3 LYS A 63 47.093 -6.469 3.146 1.00 0.00 H new ATOM 0 HE2 LYS A 63 48.068 -3.602 2.867 1.00 0.00 H new ATOM 0 HE3 LYS A 63 46.807 -4.084 3.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 48.951 -3.999 5.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 48.370 -5.595 5.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 49.592 -5.128 3.973 1.00 0.00 H new ATOM 946 N LYS A 64 50.583 -9.016 -0.130 1.00 0.00 N ATOM 947 CA LYS A 64 51.863 -9.615 0.233 1.00 0.00 C ATOM 948 C LYS A 64 52.837 -9.548 -0.941 1.00 0.00 C ATOM 949 O LYS A 64 54.019 -9.869 -0.806 1.00 0.00 O ATOM 950 CB LYS A 64 51.669 -11.079 0.632 1.00 0.00 C ATOM 951 CG LYS A 64 50.792 -11.287 1.855 1.00 0.00 C ATOM 952 CD LYS A 64 50.564 -12.768 2.109 1.00 0.00 C ATOM 953 CE LYS A 64 49.809 -13.012 3.406 1.00 0.00 C ATOM 954 NZ LYS A 64 49.583 -14.462 3.645 1.00 0.00 N ATOM 0 H LYS A 64 49.879 -9.685 -0.444 1.00 0.00 H new ATOM 0 HA LYS A 64 52.270 -9.056 1.075 1.00 0.00 H new ATOM 0 HB2 LYS A 64 51.231 -11.617 -0.209 1.00 0.00 H new ATOM 0 HB3 LYS A 64 52.646 -11.524 0.821 1.00 0.00 H new ATOM 0 HG2 LYS A 64 51.262 -10.832 2.727 1.00 0.00 H new ATOM 0 HG3 LYS A 64 49.835 -10.786 1.711 1.00 0.00 H new ATOM 0 HD2 LYS A 64 50.005 -13.197 1.277 1.00 0.00 H new ATOM 0 HD3 LYS A 64 51.525 -13.282 2.146 1.00 0.00 H new ATOM 0 HE2 LYS A 64 50.370 -12.589 4.239 1.00 0.00 H new ATOM 0 HE3 LYS A 64 48.850 -12.495 3.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 49.066 -14.590 4.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 49.026 -14.860 2.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 50.499 -14.951 3.702 1.00 0.00 H new ATOM 968 N ARG A 65 52.334 -9.118 -2.089 1.00 0.00 N ATOM 969 CA ARG A 65 53.088 -9.185 -3.334 1.00 0.00 C ATOM 970 C ARG A 65 53.312 -7.784 -3.897 1.00 0.00 C ATOM 971 O ARG A 65 53.517 -7.605 -5.093 1.00 0.00 O ATOM 972 CB ARG A 65 52.313 -10.054 -4.329 1.00 0.00 C ATOM 973 CG ARG A 65 53.124 -10.539 -5.518 1.00 0.00 C ATOM 974 CD ARG A 65 52.305 -11.489 -6.377 1.00 0.00 C ATOM 975 NE ARG A 65 51.805 -12.625 -5.598 1.00 0.00 N ATOM 976 CZ ARG A 65 50.750 -13.368 -5.938 1.00 0.00 C ATOM 977 NH1 ARG A 65 50.075 -13.105 -7.052 1.00 0.00 N ATOM 978 NH2 ARG A 65 50.367 -14.370 -5.155 1.00 0.00 N ATOM 0 H ARG A 65 51.401 -8.717 -2.185 1.00 0.00 H new ATOM 0 HA ARG A 65 54.067 -9.628 -3.151 1.00 0.00 H new ATOM 0 HB2 ARG A 65 51.916 -10.921 -3.800 1.00 0.00 H new ATOM 0 HB3 ARG A 65 51.459 -9.486 -4.697 1.00 0.00 H new ATOM 0 HG2 ARG A 65 53.447 -9.687 -6.116 1.00 0.00 H new ATOM 0 HG3 ARG A 65 54.025 -11.043 -5.168 1.00 0.00 H new ATOM 0 HD2 ARG A 65 51.465 -10.951 -6.817 1.00 0.00 H new ATOM 0 HD3 ARG A 65 52.917 -11.854 -7.202 1.00 0.00 H new ATOM 0 HE ARG A 65 52.297 -12.864 -4.737 1.00 0.00 H new ATOM 0 HH11 ARG A 65 50.363 -12.332 -7.652 1.00 0.00 H new ATOM 0 HH12 ARG A 65 49.269 -13.676 -7.307 1.00 0.00 H new ATOM 0 HH21 ARG A 65 50.879 -14.570 -4.296 1.00 0.00 H new ATOM 0 HH22 ARG A 65 49.561 -14.939 -5.413 1.00 0.00 H new ATOM 992 N VAL A 66 53.287 -6.795 -3.019 1.00 0.00 N ATOM 993 CA VAL A 66 53.435 -5.406 -3.425 1.00 0.00 C ATOM 994 C VAL A 66 54.876 -4.930 -3.208 1.00 0.00 C ATOM 995 O VAL A 66 55.601 -5.476 -2.370 1.00 0.00 O ATOM 996 CB VAL A 66 52.445 -4.503 -2.649 1.00 0.00 C ATOM 997 CG1 VAL A 66 52.739 -4.530 -1.162 1.00 0.00 C ATOM 998 CG2 VAL A 66 52.459 -3.077 -3.178 1.00 0.00 C ATOM 0 H VAL A 66 53.165 -6.929 -2.015 1.00 0.00 H new ATOM 0 HA VAL A 66 53.206 -5.335 -4.488 1.00 0.00 H new ATOM 0 HB VAL A 66 51.443 -4.903 -2.806 1.00 0.00 H new ATOM 0 HG11 VAL A 66 52.030 -3.888 -0.639 1.00 0.00 H new ATOM 0 HG12 VAL A 66 52.646 -5.551 -0.791 1.00 0.00 H new ATOM 0 HG13 VAL A 66 53.753 -4.171 -0.985 1.00 0.00 H new ATOM 0 HG21 VAL A 66 51.753 -2.471 -2.610 1.00 0.00 H new ATOM 0 HG22 VAL A 66 53.461 -2.660 -3.073 1.00 0.00 H new ATOM 0 HG23 VAL A 66 52.174 -3.076 -4.230 1.00 0.00 H new ATOM 1008 N GLU A 67 55.296 -3.940 -3.987 1.00 0.00 N ATOM 1009 CA GLU A 67 56.628 -3.362 -3.860 1.00 0.00 C ATOM 1010 C GLU A 67 56.567 -2.087 -3.028 1.00 0.00 C ATOM 1011 O GLU A 67 55.814 -1.170 -3.351 1.00 0.00 O ATOM 1012 CB GLU A 67 57.198 -3.050 -5.251 1.00 0.00 C ATOM 1013 CG GLU A 67 58.516 -2.286 -5.231 1.00 0.00 C ATOM 1014 CD GLU A 67 59.713 -3.154 -4.901 1.00 0.00 C ATOM 1015 OE1 GLU A 67 59.621 -3.995 -3.986 1.00 0.00 O ATOM 1016 OE2 GLU A 67 60.764 -2.989 -5.559 1.00 0.00 O ATOM 0 H GLU A 67 54.727 -3.518 -4.720 1.00 0.00 H new ATOM 0 HA GLU A 67 57.278 -4.080 -3.361 1.00 0.00 H new ATOM 0 HB2 GLU A 67 57.342 -3.986 -5.790 1.00 0.00 H new ATOM 0 HB3 GLU A 67 56.464 -2.470 -5.810 1.00 0.00 H new ATOM 0 HG2 GLU A 67 58.672 -1.821 -6.204 1.00 0.00 H new ATOM 0 HG3 GLU A 67 58.449 -1.480 -4.500 1.00 0.00 H new ATOM 1023 N PHE A 68 57.344 -2.035 -1.956 1.00 0.00 N ATOM 1024 CA PHE A 68 57.423 -0.835 -1.133 1.00 0.00 C ATOM 1025 C PHE A 68 58.758 -0.132 -1.343 1.00 0.00 C ATOM 1026 O PHE A 68 59.811 -0.653 -0.969 1.00 0.00 O ATOM 1027 CB PHE A 68 57.243 -1.166 0.351 1.00 0.00 C ATOM 1028 CG PHE A 68 55.860 -1.617 0.715 1.00 0.00 C ATOM 1029 CD1 PHE A 68 54.782 -0.753 0.599 1.00 0.00 C ATOM 1030 CD2 PHE A 68 55.635 -2.904 1.175 1.00 0.00 C ATOM 1031 CE1 PHE A 68 53.508 -1.164 0.935 1.00 0.00 C ATOM 1032 CE2 PHE A 68 54.363 -3.319 1.515 1.00 0.00 C ATOM 1033 CZ PHE A 68 53.298 -2.449 1.394 1.00 0.00 C ATOM 0 H PHE A 68 57.928 -2.807 -1.635 1.00 0.00 H new ATOM 0 HA PHE A 68 56.614 -0.171 -1.439 1.00 0.00 H new ATOM 0 HB2 PHE A 68 57.952 -1.946 0.627 1.00 0.00 H new ATOM 0 HB3 PHE A 68 57.493 -0.285 0.942 1.00 0.00 H new ATOM 0 HD1 PHE A 68 54.941 0.254 0.241 1.00 0.00 H new ATOM 0 HD2 PHE A 68 56.464 -3.590 1.269 1.00 0.00 H new ATOM 0 HE1 PHE A 68 52.677 -0.481 0.839 1.00 0.00 H new ATOM 0 HE2 PHE A 68 54.201 -4.324 1.876 1.00 0.00 H new ATOM 0 HZ PHE A 68 52.302 -2.773 1.658 1.00 0.00 H new ATOM 1043 N VAL A 69 58.714 1.043 -1.951 1.00 0.00 N ATOM 1044 CA VAL A 69 59.923 1.821 -2.194 1.00 0.00 C ATOM 1045 C VAL A 69 59.921 3.103 -1.367 1.00 0.00 C ATOM 1046 O VAL A 69 58.876 3.724 -1.167 1.00 0.00 O ATOM 1047 CB VAL A 69 60.092 2.171 -3.691 1.00 0.00 C ATOM 1048 CG1 VAL A 69 60.271 0.911 -4.522 1.00 0.00 C ATOM 1049 CG2 VAL A 69 58.909 2.982 -4.199 1.00 0.00 C ATOM 0 H VAL A 69 57.856 1.480 -2.286 1.00 0.00 H new ATOM 0 HA VAL A 69 60.765 1.199 -1.891 1.00 0.00 H new ATOM 0 HB VAL A 69 60.990 2.781 -3.793 1.00 0.00 H new ATOM 0 HG11 VAL A 69 60.388 1.181 -5.572 1.00 0.00 H new ATOM 0 HG12 VAL A 69 61.158 0.375 -4.184 1.00 0.00 H new ATOM 0 HG13 VAL A 69 59.395 0.272 -4.407 1.00 0.00 H new ATOM 0 HG21 VAL A 69 59.053 3.215 -5.254 1.00 0.00 H new ATOM 0 HG22 VAL A 69 57.993 2.404 -4.077 1.00 0.00 H new ATOM 0 HG23 VAL A 69 58.832 3.909 -3.630 1.00 0.00 H new ATOM 1059 N LEU A 70 61.093 3.486 -0.879 1.00 0.00 N ATOM 1060 CA LEU A 70 61.235 4.694 -0.072 1.00 0.00 C ATOM 1061 C LEU A 70 61.112 5.944 -0.936 1.00 0.00 C ATOM 1062 O LEU A 70 61.676 6.014 -2.030 1.00 0.00 O ATOM 1063 CB LEU A 70 62.589 4.698 0.644 1.00 0.00 C ATOM 1064 CG LEU A 70 62.806 3.562 1.648 1.00 0.00 C ATOM 1065 CD1 LEU A 70 64.232 3.583 2.178 1.00 0.00 C ATOM 1066 CD2 LEU A 70 61.810 3.669 2.796 1.00 0.00 C ATOM 0 H LEU A 70 61.964 2.976 -1.028 1.00 0.00 H new ATOM 0 HA LEU A 70 60.434 4.700 0.668 1.00 0.00 H new ATOM 0 HB2 LEU A 70 63.378 4.652 -0.107 1.00 0.00 H new ATOM 0 HB3 LEU A 70 62.702 5.648 1.166 1.00 0.00 H new ATOM 0 HG LEU A 70 62.643 2.614 1.136 1.00 0.00 H new ATOM 0 HD11 LEU A 70 64.368 2.769 2.890 1.00 0.00 H new ATOM 0 HD12 LEU A 70 64.930 3.461 1.350 1.00 0.00 H new ATOM 0 HD13 LEU A 70 64.422 4.535 2.675 1.00 0.00 H new ATOM 0 HD21 LEU A 70 61.978 2.854 3.500 1.00 0.00 H new ATOM 0 HD22 LEU A 70 61.944 4.623 3.306 1.00 0.00 H new ATOM 0 HD23 LEU A 70 60.795 3.606 2.404 1.00 0.00 H new ATOM 1078 N ALA A 71 60.358 6.919 -0.449 1.00 0.00 N ATOM 1079 CA ALA A 71 60.229 8.196 -1.130 1.00 0.00 C ATOM 1080 C ALA A 71 61.330 9.148 -0.680 1.00 0.00 C ATOM 1081 O ALA A 71 61.219 9.704 0.435 1.00 0.00 O ATOM 1082 CB ALA A 71 58.858 8.802 -0.874 1.00 0.00 C ATOM 1083 OXT ALA A 71 62.304 9.337 -1.438 1.00 0.00 O ATOM 0 H ALA A 71 59.825 6.848 0.418 1.00 0.00 H new ATOM 0 HA ALA A 71 60.333 8.030 -2.202 1.00 0.00 H new ATOM 0 HB1 ALA A 71 58.780 9.758 -1.392 1.00 0.00 H new ATOM 0 HB2 ALA A 71 58.087 8.126 -1.243 1.00 0.00 H new ATOM 0 HB3 ALA A 71 58.723 8.957 0.196 1.00 0.00 H new