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= -0.177 X(o=-2.5,f=-2.3) USER MOD Set 1.2: A 56 HIS : no HD1:sc= -2.3! K(o=-2.5!,f=-1.2) USER MOD Set 2.1: A 34 CYS SG : rot -171:sc= 0.757 USER MOD Set 2.2: A 37 CYS SG : rot -56:sc= -0.698 USER MOD Set 2.3: A 54 CYS SG : rot -123:sc= -1.15! USER MOD Set 2.4: A 58 HIS : no HD1:sc= -4.23! X(o=-5.3!,f=-5.5) USER MOD Set 3.1: A 14 GLN : amide:sc= -0.118 K(o=-0.13,f=-0.83) USER MOD Set 3.2: A 30 MET CE :methyl 180:sc=-0.00974 (180deg=0) USER MOD Set 4.1: A 5 CYS SG : rot -124:sc= -0.83 USER MOD Set 4.2: A 8 CYS SG : rot 142:sc= -0.499 USER MOD Set 4.3: A 21 CYS SG : rot 176:sc= -0.152 USER MOD Set 4.4: A 24 CYS SG : rot 150:sc= -3.85! USER MOD Single : A 4 HIS : no HD1:sc= -0.172 X(o=-0.17,f=0.032) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 9 GLN : amide:sc= -0.105 X(o=-0.11,f=-0.12) USER MOD Single : A 10 HIS : no HE2:sc= 0.167 K(o=0.17,f=-2.8!) USER MOD Single : A 16 ASN : amide:sc= -1.08 K(o=-1.1,f=-0.038) USER MOD Single : A 18 HIS : no HE2:sc= 0.972 K(o=0.97,f=-6.7!) USER MOD Single : A 23 SER OG : rot 180:sc=-0.00376 USER MOD Single : A 31 LYS NZ :NH3+ -173:sc= -0.0018 (180deg=-0.0575) USER MOD Single : A 38 HIS : no HE2:sc= -0.063 X(o=-0.063,f=-0.16) USER MOD Single : A 42 GLN : amide:sc= -0.0814 X(o=-0.081,f=0) USER MOD Single : A 45 LYS NZ :NH3+ -165:sc= -0.0243 (180deg=-0.246) USER MOD Single : A 47 CYS SG : rot 180:sc= 0.0614 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.871 K(o=-0.87,f=0) USER MOD Single : A 62 SER OG : rot 180:sc= -0.0559 USER MOD Single : A 63 LYS NZ :NH3+ 139:sc= -1.21! (180deg=-4.48!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N LEU A 3 62.583 -3.276 10.503 1.00 0.00 N ATOM 34 CA LEU A 3 63.102 -2.443 9.432 1.00 0.00 C ATOM 35 C LEU A 3 63.746 -1.208 10.039 1.00 0.00 C ATOM 36 O LEU A 3 63.326 -0.745 11.094 1.00 0.00 O ATOM 37 CB LEU A 3 61.991 -2.035 8.458 1.00 0.00 C ATOM 38 CG LEU A 3 61.386 -3.178 7.640 1.00 0.00 C ATOM 39 CD1 LEU A 3 60.299 -2.650 6.716 1.00 0.00 C ATOM 40 CD2 LEU A 3 62.464 -3.893 6.839 1.00 0.00 C ATOM 0 HA LEU A 3 63.842 -3.011 8.868 1.00 0.00 H new ATOM 0 HB2 LEU A 3 61.193 -1.553 9.024 1.00 0.00 H new ATOM 0 HB3 LEU A 3 62.389 -1.289 7.770 1.00 0.00 H new ATOM 0 HG LEU A 3 60.939 -3.895 8.328 1.00 0.00 H new ATOM 0 HD11 LEU A 3 59.878 -3.475 6.141 1.00 0.00 H new ATOM 0 HD12 LEU A 3 59.513 -2.183 7.309 1.00 0.00 H new ATOM 0 HD13 LEU A 3 60.726 -1.914 6.035 1.00 0.00 H new ATOM 0 HD21 LEU A 3 62.014 -4.702 6.264 1.00 0.00 H new ATOM 0 HD22 LEU A 3 62.941 -3.187 6.159 1.00 0.00 H new ATOM 0 HD23 LEU A 3 63.211 -4.303 7.519 1.00 0.00 H new ATOM 52 N HIS A 4 64.772 -0.688 9.395 1.00 0.00 N ATOM 53 CA HIS A 4 65.471 0.475 9.913 1.00 0.00 C ATOM 54 C HIS A 4 65.542 1.549 8.844 1.00 0.00 C ATOM 55 O HIS A 4 65.460 1.248 7.655 1.00 0.00 O ATOM 56 CB HIS A 4 66.883 0.102 10.382 1.00 0.00 C ATOM 57 CG HIS A 4 66.913 -1.003 11.396 1.00 0.00 C ATOM 58 ND1 HIS A 4 67.573 -2.193 11.189 1.00 0.00 N ATOM 59 CD2 HIS A 4 66.355 -1.097 12.625 1.00 0.00 C ATOM 60 CE1 HIS A 4 67.416 -2.972 12.243 1.00 0.00 C ATOM 61 NE2 HIS A 4 66.681 -2.331 13.130 1.00 0.00 N ATOM 0 H HIS A 4 65.140 -1.049 8.515 1.00 0.00 H new ATOM 0 HA HIS A 4 64.919 0.857 10.772 1.00 0.00 H new ATOM 0 HB2 HIS A 4 67.476 -0.195 9.517 1.00 0.00 H new ATOM 0 HB3 HIS A 4 67.360 0.985 10.807 1.00 0.00 H new ATOM 0 HD2 HIS A 4 65.762 -0.341 13.118 1.00 0.00 H new ATOM 0 HE1 HIS A 4 67.821 -3.966 12.359 1.00 0.00 H new ATOM 0 HE2 HIS A 4 66.401 -2.693 14.042 1.00 0.00 H new ATOM 70 N CYS A 5 65.686 2.798 9.264 1.00 0.00 N ATOM 71 CA CYS A 5 65.749 3.904 8.324 1.00 0.00 C ATOM 72 C CYS A 5 67.108 3.924 7.631 1.00 0.00 C ATOM 73 O CYS A 5 68.140 4.025 8.291 1.00 0.00 O ATOM 74 CB CYS A 5 65.531 5.233 9.047 1.00 0.00 C ATOM 75 SG CYS A 5 64.122 5.262 10.185 1.00 0.00 S ATOM 0 H CYS A 5 65.761 3.068 10.245 1.00 0.00 H new ATOM 0 HA CYS A 5 64.963 3.769 7.581 1.00 0.00 H new ATOM 0 HB2 CYS A 5 66.435 5.479 9.605 1.00 0.00 H new ATOM 0 HB3 CYS A 5 65.393 6.017 8.302 1.00 0.00 H new ATOM 0 HG CYS A 5 63.324 6.236 9.862 1.00 0.00 H new ATOM 80 N PRO A 6 67.124 3.846 6.289 1.00 0.00 N ATOM 81 CA PRO A 6 68.370 3.834 5.511 1.00 0.00 C ATOM 82 C PRO A 6 69.151 5.136 5.665 1.00 0.00 C ATOM 83 O PRO A 6 70.361 5.183 5.447 1.00 0.00 O ATOM 84 CB PRO A 6 67.898 3.658 4.063 1.00 0.00 C ATOM 85 CG PRO A 6 66.474 4.097 4.063 1.00 0.00 C ATOM 86 CD PRO A 6 65.935 3.761 5.424 1.00 0.00 C ATOM 0 HA PRO A 6 69.049 3.048 5.842 1.00 0.00 H new ATOM 0 HB2 PRO A 6 68.496 4.259 3.378 1.00 0.00 H new ATOM 0 HB3 PRO A 6 67.991 2.621 3.741 1.00 0.00 H new ATOM 0 HG2 PRO A 6 66.396 5.166 3.866 1.00 0.00 H new ATOM 0 HG3 PRO A 6 65.909 3.587 3.283 1.00 0.00 H new ATOM 0 HD2 PRO A 6 65.161 4.462 5.734 1.00 0.00 H new ATOM 0 HD3 PRO A 6 65.491 2.766 5.447 1.00 0.00 H new ATOM 94 N GLN A 7 68.443 6.189 6.047 1.00 0.00 N ATOM 95 CA GLN A 7 69.055 7.487 6.270 1.00 0.00 C ATOM 96 C GLN A 7 69.171 7.778 7.763 1.00 0.00 C ATOM 97 O GLN A 7 70.251 7.695 8.342 1.00 0.00 O ATOM 98 CB GLN A 7 68.225 8.581 5.592 1.00 0.00 C ATOM 99 CG GLN A 7 68.720 9.994 5.870 1.00 0.00 C ATOM 100 CD GLN A 7 67.795 11.055 5.310 1.00 0.00 C ATOM 101 OE1 GLN A 7 67.138 10.850 4.287 1.00 0.00 O ATOM 102 NE2 GLN A 7 67.721 12.188 5.984 1.00 0.00 N ATOM 0 H GLN A 7 67.436 6.167 6.210 1.00 0.00 H new ATOM 0 HA GLN A 7 70.056 7.474 5.839 1.00 0.00 H new ATOM 0 HB2 GLN A 7 68.228 8.411 4.515 1.00 0.00 H new ATOM 0 HB3 GLN A 7 67.190 8.497 5.925 1.00 0.00 H new ATOM 0 HG2 GLN A 7 68.820 10.135 6.946 1.00 0.00 H new ATOM 0 HG3 GLN A 7 69.713 10.119 5.439 1.00 0.00 H new ATOM 0 HE21 GLN A 7 68.282 12.318 6.826 1.00 0.00 H new ATOM 0 HE22 GLN A 7 67.103 12.933 5.662 1.00 0.00 H new ATOM 111 N CYS A 8 68.035 8.067 8.382 1.00 0.00 N ATOM 112 CA CYS A 8 67.992 8.547 9.758 1.00 0.00 C ATOM 113 C CYS A 8 68.115 7.420 10.790 1.00 0.00 C ATOM 114 O CYS A 8 67.849 7.634 11.971 1.00 0.00 O ATOM 115 CB CYS A 8 66.689 9.316 9.963 1.00 0.00 C ATOM 116 SG CYS A 8 65.242 8.502 9.231 1.00 0.00 S ATOM 0 H CYS A 8 67.117 7.976 7.946 1.00 0.00 H new ATOM 0 HA CYS A 8 68.853 9.196 9.916 1.00 0.00 H new ATOM 0 HB2 CYS A 8 66.519 9.448 11.032 1.00 0.00 H new ATOM 0 HB3 CYS A 8 66.793 10.311 9.531 1.00 0.00 H new ATOM 0 HG CYS A 8 64.215 8.658 10.012 1.00 0.00 H new ATOM 121 N GLN A 9 68.498 6.226 10.335 1.00 0.00 N ATOM 122 CA GLN A 9 68.769 5.088 11.224 1.00 0.00 C ATOM 123 C GLN A 9 67.613 4.820 12.201 1.00 0.00 C ATOM 124 O GLN A 9 66.457 5.121 11.909 1.00 0.00 O ATOM 125 CB GLN A 9 70.066 5.327 12.006 1.00 0.00 C ATOM 126 CG GLN A 9 71.307 5.464 11.133 1.00 0.00 C ATOM 127 CD GLN A 9 71.470 4.316 10.157 1.00 0.00 C ATOM 128 OE1 GLN A 9 72.021 3.269 10.495 1.00 0.00 O ATOM 129 NE2 GLN A 9 71.045 4.522 8.920 1.00 0.00 N ATOM 0 H GLN A 9 68.629 6.018 9.345 1.00 0.00 H new ATOM 0 HA GLN A 9 68.875 4.206 10.593 1.00 0.00 H new ATOM 0 HB2 GLN A 9 69.955 6.232 12.604 1.00 0.00 H new ATOM 0 HB3 GLN A 9 70.215 4.501 12.702 1.00 0.00 H new ATOM 0 HG2 GLN A 9 71.254 6.401 10.579 1.00 0.00 H new ATOM 0 HG3 GLN A 9 72.189 5.521 11.771 1.00 0.00 H new ATOM 0 HE21 GLN A 9 70.592 5.403 8.676 1.00 0.00 H new ATOM 0 HE22 GLN A 9 71.170 3.800 8.211 1.00 0.00 H new ATOM 138 N HIS A 10 67.948 4.241 13.351 1.00 0.00 N ATOM 139 CA HIS A 10 66.976 3.908 14.397 1.00 0.00 C ATOM 140 C HIS A 10 66.069 2.755 13.970 1.00 0.00 C ATOM 141 O HIS A 10 66.472 1.598 14.052 1.00 0.00 O ATOM 142 CB HIS A 10 66.148 5.133 14.831 1.00 0.00 C ATOM 143 CG HIS A 10 66.926 6.130 15.641 1.00 0.00 C ATOM 144 ND1 HIS A 10 66.340 7.161 16.348 1.00 0.00 N ATOM 145 CD2 HIS A 10 68.260 6.252 15.847 1.00 0.00 C ATOM 146 CE1 HIS A 10 67.278 7.865 16.952 1.00 0.00 C ATOM 147 NE2 HIS A 10 68.451 7.338 16.664 1.00 0.00 N ATOM 0 H HIS A 10 68.907 3.987 13.588 1.00 0.00 H new ATOM 0 HA HIS A 10 67.548 3.581 15.266 1.00 0.00 H new ATOM 0 HB2 HIS A 10 65.754 5.627 13.943 1.00 0.00 H new ATOM 0 HB3 HIS A 10 65.291 4.794 15.414 1.00 0.00 H new ATOM 0 HD1 HIS A 10 65.339 7.349 16.396 1.00 0.00 H new ATOM 0 HD2 HIS A 10 69.031 5.612 15.443 1.00 0.00 H new ATOM 0 HE1 HIS A 10 67.112 8.729 17.578 1.00 0.00 H new ATOM 156 N VAL A 11 64.868 3.059 13.480 1.00 0.00 N ATOM 157 CA VAL A 11 63.916 2.010 13.130 1.00 0.00 C ATOM 158 C VAL A 11 62.779 2.552 12.261 1.00 0.00 C ATOM 159 O VAL A 11 62.388 3.717 12.379 1.00 0.00 O ATOM 160 CB VAL A 11 63.326 1.344 14.404 1.00 0.00 C ATOM 161 CG1 VAL A 11 62.393 2.292 15.145 1.00 0.00 C ATOM 162 CG2 VAL A 11 62.611 0.043 14.065 1.00 0.00 C ATOM 0 H VAL A 11 64.536 4.010 13.319 1.00 0.00 H new ATOM 0 HA VAL A 11 64.463 1.260 12.558 1.00 0.00 H new ATOM 0 HB VAL A 11 64.161 1.110 15.064 1.00 0.00 H new ATOM 0 HG11 VAL A 11 61.998 1.795 16.031 1.00 0.00 H new ATOM 0 HG12 VAL A 11 62.943 3.184 15.445 1.00 0.00 H new ATOM 0 HG13 VAL A 11 61.569 2.577 14.491 1.00 0.00 H new ATOM 0 HG21 VAL A 11 62.209 -0.399 14.976 1.00 0.00 H new ATOM 0 HG22 VAL A 11 61.796 0.246 13.370 1.00 0.00 H new ATOM 0 HG23 VAL A 11 63.315 -0.650 13.605 1.00 0.00 H new ATOM 172 N LEU A 12 62.279 1.698 11.377 1.00 0.00 N ATOM 173 CA LEU A 12 61.103 1.998 10.577 1.00 0.00 C ATOM 174 C LEU A 12 59.954 1.100 11.004 1.00 0.00 C ATOM 175 O LEU A 12 59.697 0.059 10.397 1.00 0.00 O ATOM 176 CB LEU A 12 61.379 1.813 9.081 1.00 0.00 C ATOM 177 CG LEU A 12 62.103 2.973 8.397 1.00 0.00 C ATOM 178 CD1 LEU A 12 62.400 2.629 6.946 1.00 0.00 C ATOM 179 CD2 LEU A 12 61.264 4.239 8.476 1.00 0.00 C ATOM 0 H LEU A 12 62.679 0.777 11.196 1.00 0.00 H new ATOM 0 HA LEU A 12 60.838 3.042 10.742 1.00 0.00 H new ATOM 0 HB2 LEU A 12 61.972 0.908 8.948 1.00 0.00 H new ATOM 0 HB3 LEU A 12 60.429 1.649 8.572 1.00 0.00 H new ATOM 0 HG LEU A 12 63.047 3.146 8.914 1.00 0.00 H new ATOM 0 HD11 LEU A 12 62.916 3.464 6.472 1.00 0.00 H new ATOM 0 HD12 LEU A 12 63.032 1.742 6.904 1.00 0.00 H new ATOM 0 HD13 LEU A 12 61.466 2.434 6.420 1.00 0.00 H new ATOM 0 HD21 LEU A 12 61.792 5.057 7.985 1.00 0.00 H new ATOM 0 HD22 LEU A 12 60.308 4.074 7.979 1.00 0.00 H new ATOM 0 HD23 LEU A 12 61.090 4.495 9.521 1.00 0.00 H new ATOM 191 N ASP A 13 59.293 1.489 12.078 1.00 0.00 N ATOM 192 CA ASP A 13 58.154 0.746 12.583 1.00 0.00 C ATOM 193 C ASP A 13 56.878 1.355 12.022 1.00 0.00 C ATOM 194 O ASP A 13 56.414 2.393 12.493 1.00 0.00 O ATOM 195 CB ASP A 13 58.139 0.780 14.109 1.00 0.00 C ATOM 196 CG ASP A 13 57.228 -0.269 14.708 1.00 0.00 C ATOM 197 OD1 ASP A 13 56.002 -0.185 14.517 1.00 0.00 O ATOM 198 OD2 ASP A 13 57.739 -1.162 15.408 1.00 0.00 O ATOM 0 H ASP A 13 59.527 2.321 12.620 1.00 0.00 H new ATOM 0 HA ASP A 13 58.225 -0.295 12.268 1.00 0.00 H new ATOM 0 HB2 ASP A 13 59.152 0.631 14.482 1.00 0.00 H new ATOM 0 HB3 ASP A 13 57.819 1.767 14.443 1.00 0.00 H new ATOM 203 N GLN A 14 56.335 0.717 11.002 1.00 0.00 N ATOM 204 CA GLN A 14 55.252 1.301 10.229 1.00 0.00 C ATOM 205 C GLN A 14 53.892 0.950 10.810 1.00 0.00 C ATOM 206 O GLN A 14 53.696 -0.141 11.351 1.00 0.00 O ATOM 207 CB GLN A 14 55.325 0.805 8.787 1.00 0.00 C ATOM 208 CG GLN A 14 56.720 0.868 8.195 1.00 0.00 C ATOM 209 CD GLN A 14 56.780 0.322 6.785 1.00 0.00 C ATOM 210 OE1 GLN A 14 55.996 -0.548 6.407 1.00 0.00 O ATOM 211 NE2 GLN A 14 57.720 0.819 6.003 1.00 0.00 N ATOM 0 H GLN A 14 56.626 -0.209 10.688 1.00 0.00 H new ATOM 0 HA GLN A 14 55.367 2.384 10.263 1.00 0.00 H new ATOM 0 HB2 GLN A 14 54.968 -0.224 8.747 1.00 0.00 H new ATOM 0 HB3 GLN A 14 54.651 1.401 8.172 1.00 0.00 H new ATOM 0 HG2 GLN A 14 57.064 1.902 8.195 1.00 0.00 H new ATOM 0 HG3 GLN A 14 57.405 0.304 8.828 1.00 0.00 H new ATOM 0 HE21 GLN A 14 58.349 1.540 6.357 1.00 0.00 H new ATOM 0 HE22 GLN A 14 57.817 0.482 5.045 1.00 0.00 H new ATOM 220 N ASP A 15 52.960 1.885 10.704 1.00 0.00 N ATOM 221 CA ASP A 15 51.566 1.614 11.020 1.00 0.00 C ATOM 222 C ASP A 15 51.018 0.639 9.991 1.00 0.00 C ATOM 223 O ASP A 15 50.658 -0.495 10.308 1.00 0.00 O ATOM 224 CB ASP A 15 50.739 2.908 10.992 1.00 0.00 C ATOM 225 CG ASP A 15 51.228 3.952 11.976 1.00 0.00 C ATOM 226 OD1 ASP A 15 52.274 4.580 11.712 1.00 0.00 O ATOM 227 OD2 ASP A 15 50.566 4.161 13.011 1.00 0.00 O ATOM 0 H ASP A 15 53.145 2.841 10.401 1.00 0.00 H new ATOM 0 HA ASP A 15 51.501 1.189 12.022 1.00 0.00 H new ATOM 0 HB2 ASP A 15 50.765 3.326 9.986 1.00 0.00 H new ATOM 0 HB3 ASP A 15 49.698 2.671 11.212 1.00 0.00 H new ATOM 232 N ASN A 16 50.994 1.101 8.745 1.00 0.00 N ATOM 233 CA ASN A 16 50.578 0.293 7.605 1.00 0.00 C ATOM 234 C ASN A 16 50.750 1.109 6.330 1.00 0.00 C ATOM 235 O ASN A 16 49.978 2.033 6.071 1.00 0.00 O ATOM 236 CB ASN A 16 49.116 -0.154 7.738 1.00 0.00 C ATOM 237 CG ASN A 16 48.720 -1.178 6.687 1.00 0.00 C ATOM 238 OD1 ASN A 16 47.589 -1.184 6.208 1.00 0.00 O ATOM 239 ND2 ASN A 16 49.638 -2.073 6.347 1.00 0.00 N ATOM 0 H ASN A 16 51.264 2.053 8.497 1.00 0.00 H new ATOM 0 HA ASN A 16 51.199 -0.602 7.569 1.00 0.00 H new ATOM 0 HB2 ASN A 16 48.958 -0.577 8.730 1.00 0.00 H new ATOM 0 HB3 ASN A 16 48.465 0.716 7.656 1.00 0.00 H new ATOM 0 HD21 ASN A 16 49.415 -2.799 5.666 1.00 0.00 H new ATOM 0 HD22 ASN A 16 50.567 -2.036 6.767 1.00 0.00 H new ATOM 246 N GLY A 17 51.786 0.800 5.562 1.00 0.00 N ATOM 247 CA GLY A 17 52.062 1.551 4.349 1.00 0.00 C ATOM 248 C GLY A 17 52.807 2.838 4.643 1.00 0.00 C ATOM 249 O GLY A 17 53.942 3.025 4.208 1.00 0.00 O ATOM 0 H GLY A 17 52.442 0.043 5.756 1.00 0.00 H new ATOM 0 HA2 GLY A 17 52.651 0.937 3.667 1.00 0.00 H new ATOM 0 HA3 GLY A 17 51.125 1.781 3.842 1.00 0.00 H new ATOM 253 N HIS A 18 52.167 3.721 5.400 1.00 0.00 N ATOM 254 CA HIS A 18 52.798 4.961 5.828 1.00 0.00 C ATOM 255 C HIS A 18 53.760 4.665 6.973 1.00 0.00 C ATOM 256 O HIS A 18 53.350 4.200 8.038 1.00 0.00 O ATOM 257 CB HIS A 18 51.735 5.980 6.260 1.00 0.00 C ATOM 258 CG HIS A 18 52.285 7.283 6.769 1.00 0.00 C ATOM 259 ND1 HIS A 18 52.625 8.333 5.948 1.00 0.00 N ATOM 260 CD2 HIS A 18 52.540 7.702 8.030 1.00 0.00 C ATOM 261 CE1 HIS A 18 53.059 9.340 6.680 1.00 0.00 C ATOM 262 NE2 HIS A 18 53.016 8.988 7.953 1.00 0.00 N ATOM 0 H HIS A 18 51.210 3.600 5.730 1.00 0.00 H new ATOM 0 HA HIS A 18 53.356 5.391 4.996 1.00 0.00 H new ATOM 0 HB2 HIS A 18 51.081 6.184 5.412 1.00 0.00 H new ATOM 0 HB3 HIS A 18 51.118 5.533 7.039 1.00 0.00 H new ATOM 0 HD1 HIS A 18 52.553 8.333 4.931 1.00 0.00 H new ATOM 0 HD2 HIS A 18 52.395 7.129 8.934 1.00 0.00 H new ATOM 0 HE1 HIS A 18 53.394 10.295 6.302 1.00 0.00 H new ATOM 271 N ALA A 19 55.034 4.935 6.742 1.00 0.00 N ATOM 272 CA ALA A 19 56.071 4.592 7.697 1.00 0.00 C ATOM 273 C ALA A 19 56.385 5.755 8.624 1.00 0.00 C ATOM 274 O ALA A 19 57.022 6.725 8.223 1.00 0.00 O ATOM 275 CB ALA A 19 57.331 4.151 6.967 1.00 0.00 C ATOM 0 H ALA A 19 55.375 5.393 5.897 1.00 0.00 H new ATOM 0 HA ALA A 19 55.701 3.769 8.308 1.00 0.00 H new ATOM 0 HB1 ALA A 19 58.102 3.896 7.694 1.00 0.00 H new ATOM 0 HB2 ALA A 19 57.109 3.279 6.352 1.00 0.00 H new ATOM 0 HB3 ALA A 19 57.686 4.962 6.331 1.00 0.00 H new ATOM 281 N ARG A 20 55.932 5.669 9.861 1.00 0.00 N ATOM 282 CA ARG A 20 56.299 6.664 10.847 1.00 0.00 C ATOM 283 C ARG A 20 57.553 6.216 11.574 1.00 0.00 C ATOM 284 O ARG A 20 57.593 5.135 12.159 1.00 0.00 O ATOM 285 CB ARG A 20 55.180 6.913 11.863 1.00 0.00 C ATOM 286 CG ARG A 20 55.607 7.857 12.980 1.00 0.00 C ATOM 287 CD ARG A 20 54.508 8.092 14.001 1.00 0.00 C ATOM 288 NE ARG A 20 54.993 8.892 15.131 1.00 0.00 N ATOM 289 CZ ARG A 20 54.270 9.812 15.768 1.00 0.00 C ATOM 290 NH1 ARG A 20 53.009 10.038 15.419 1.00 0.00 N ATOM 291 NH2 ARG A 20 54.810 10.503 16.767 1.00 0.00 N ATOM 0 H ARG A 20 55.317 4.930 10.202 1.00 0.00 H new ATOM 0 HA ARG A 20 56.479 7.601 10.320 1.00 0.00 H new ATOM 0 HB2 ARG A 20 54.314 7.331 11.350 1.00 0.00 H new ATOM 0 HB3 ARG A 20 54.867 5.962 12.295 1.00 0.00 H new ATOM 0 HG2 ARG A 20 56.482 7.446 13.483 1.00 0.00 H new ATOM 0 HG3 ARG A 20 55.907 8.812 12.548 1.00 0.00 H new ATOM 0 HD2 ARG A 20 53.670 8.601 13.525 1.00 0.00 H new ATOM 0 HD3 ARG A 20 54.135 7.134 14.364 1.00 0.00 H new ATOM 0 HE ARG A 20 55.949 8.733 15.451 1.00 0.00 H new ATOM 0 HH11 ARG A 20 52.587 9.505 14.658 1.00 0.00 H new ATOM 0 HH12 ARG A 20 52.462 10.744 15.912 1.00 0.00 H new ATOM 0 HH21 ARG A 20 55.776 10.328 17.044 1.00 0.00 H new ATOM 0 HH22 ARG A 20 54.258 11.208 17.256 1.00 0.00 H new ATOM 305 N CYS A 21 58.586 7.036 11.514 1.00 0.00 N ATOM 306 CA CYS A 21 59.797 6.773 12.258 1.00 0.00 C ATOM 307 C CYS A 21 59.531 6.982 13.744 1.00 0.00 C ATOM 308 O CYS A 21 59.653 8.098 14.237 1.00 0.00 O ATOM 309 CB CYS A 21 60.918 7.713 11.814 1.00 0.00 C ATOM 310 SG CYS A 21 61.416 7.578 10.080 1.00 0.00 S ATOM 0 H CYS A 21 58.608 7.890 10.956 1.00 0.00 H new ATOM 0 HA CYS A 21 60.104 5.744 12.071 1.00 0.00 H new ATOM 0 HB2 CYS A 21 60.603 8.739 12.003 1.00 0.00 H new ATOM 0 HB3 CYS A 21 61.791 7.527 12.439 1.00 0.00 H new ATOM 0 HG CYS A 21 62.302 8.491 9.811 1.00 0.00 H new ATOM 315 N ARG A 22 59.133 5.927 14.445 1.00 0.00 N ATOM 316 CA ARG A 22 58.804 6.042 15.864 1.00 0.00 C ATOM 317 C ARG A 22 59.989 6.559 16.676 1.00 0.00 C ATOM 318 O ARG A 22 59.906 7.619 17.297 1.00 0.00 O ATOM 319 CB ARG A 22 58.314 4.705 16.433 1.00 0.00 C ATOM 320 CG ARG A 22 56.917 4.321 15.966 1.00 0.00 C ATOM 321 CD ARG A 22 56.270 3.311 16.905 1.00 0.00 C ATOM 322 NE ARG A 22 56.924 2.005 16.863 1.00 0.00 N ATOM 323 CZ ARG A 22 57.298 1.319 17.947 1.00 0.00 C ATOM 324 NH1 ARG A 22 57.095 1.821 19.159 1.00 0.00 N ATOM 325 NH2 ARG A 22 57.857 0.121 17.817 1.00 0.00 N ATOM 0 H ARG A 22 59.030 4.988 14.059 1.00 0.00 H new ATOM 0 HA ARG A 22 57.995 6.768 15.945 1.00 0.00 H new ATOM 0 HB2 ARG A 22 59.013 3.919 16.146 1.00 0.00 H new ATOM 0 HB3 ARG A 22 58.323 4.758 17.522 1.00 0.00 H new ATOM 0 HG2 ARG A 22 56.295 5.214 15.906 1.00 0.00 H new ATOM 0 HG3 ARG A 22 56.971 3.902 14.961 1.00 0.00 H new ATOM 0 HD2 ARG A 22 56.301 3.696 17.924 1.00 0.00 H new ATOM 0 HD3 ARG A 22 55.219 3.196 16.640 1.00 0.00 H new ATOM 0 HE ARG A 22 57.106 1.591 15.949 1.00 0.00 H new ATOM 0 HH11 ARG A 22 56.652 2.734 19.265 1.00 0.00 H new ATOM 0 HH12 ARG A 22 57.382 1.294 19.984 1.00 0.00 H new ATOM 0 HH21 ARG A 22 58.001 -0.276 16.889 1.00 0.00 H new ATOM 0 HH22 ARG A 22 58.142 -0.401 18.645 1.00 0.00 H new ATOM 339 N SER A 23 61.099 5.835 16.643 1.00 0.00 N ATOM 340 CA SER A 23 62.270 6.199 17.431 1.00 0.00 C ATOM 341 C SER A 23 62.976 7.441 16.875 1.00 0.00 C ATOM 342 O SER A 23 63.894 7.970 17.500 1.00 0.00 O ATOM 343 CB SER A 23 63.235 5.016 17.494 1.00 0.00 C ATOM 344 OG SER A 23 62.542 3.843 17.882 1.00 0.00 O ATOM 0 H SER A 23 61.214 4.992 16.080 1.00 0.00 H new ATOM 0 HA SER A 23 61.933 6.449 18.437 1.00 0.00 H new ATOM 0 HB2 SER A 23 63.703 4.866 16.521 1.00 0.00 H new ATOM 0 HB3 SER A 23 64.035 5.227 18.204 1.00 0.00 H new ATOM 0 HG SER A 23 63.168 3.090 17.918 1.00 0.00 H new ATOM 350 N CYS A 24 62.576 7.890 15.692 1.00 0.00 N ATOM 351 CA CYS A 24 63.121 9.121 15.128 1.00 0.00 C ATOM 352 C CYS A 24 62.234 10.321 15.476 1.00 0.00 C ATOM 353 O CYS A 24 62.709 11.345 15.965 1.00 0.00 O ATOM 354 CB CYS A 24 63.244 9.034 13.608 1.00 0.00 C ATOM 355 SG CYS A 24 64.070 7.559 12.945 1.00 0.00 S ATOM 0 H CYS A 24 61.881 7.425 15.107 1.00 0.00 H new ATOM 0 HA CYS A 24 64.112 9.254 15.562 1.00 0.00 H new ATOM 0 HB2 CYS A 24 62.242 9.085 13.181 1.00 0.00 H new ATOM 0 HB3 CYS A 24 63.784 9.914 13.259 1.00 0.00 H new ATOM 0 HG CYS A 24 63.578 7.275 11.775 1.00 0.00 H new ATOM 360 N GLY A 25 60.938 10.173 15.214 1.00 0.00 N ATOM 361 CA GLY A 25 60.004 11.282 15.339 1.00 0.00 C ATOM 362 C GLY A 25 59.603 11.836 13.980 1.00 0.00 C ATOM 363 O GLY A 25 59.048 12.929 13.881 1.00 0.00 O ATOM 0 H GLY A 25 60.513 9.295 14.914 1.00 0.00 H new ATOM 0 HA2 GLY A 25 59.114 10.950 15.874 1.00 0.00 H new ATOM 0 HA3 GLY A 25 60.457 12.074 15.936 1.00 0.00 H new ATOM 367 N GLU A 26 59.904 11.074 12.933 1.00 0.00 N ATOM 368 CA GLU A 26 59.677 11.509 11.555 1.00 0.00 C ATOM 369 C GLU A 26 58.443 10.843 10.948 1.00 0.00 C ATOM 370 O GLU A 26 57.856 9.934 11.539 1.00 0.00 O ATOM 371 CB GLU A 26 60.895 11.160 10.707 1.00 0.00 C ATOM 372 CG GLU A 26 62.210 11.565 11.340 1.00 0.00 C ATOM 373 CD GLU A 26 63.369 10.775 10.785 1.00 0.00 C ATOM 374 OE1 GLU A 26 63.303 9.515 10.811 1.00 0.00 O ATOM 375 OE2 GLU A 26 64.346 11.388 10.329 1.00 0.00 O ATOM 0 H GLU A 26 60.310 10.142 13.013 1.00 0.00 H new ATOM 0 HA GLU A 26 59.513 12.587 11.568 1.00 0.00 H new ATOM 0 HB2 GLU A 26 60.905 10.085 10.525 1.00 0.00 H new ATOM 0 HB3 GLU A 26 60.803 11.647 9.736 1.00 0.00 H new ATOM 0 HG2 GLU A 26 62.382 12.628 11.172 1.00 0.00 H new ATOM 0 HG3 GLU A 26 62.154 11.418 12.419 1.00 0.00 H new ATOM 382 N PHE A 27 58.083 11.281 9.746 1.00 0.00 N ATOM 383 CA PHE A 27 56.987 10.686 8.989 1.00 0.00 C ATOM 384 C PHE A 27 57.433 10.429 7.551 1.00 0.00 C ATOM 385 O PHE A 27 57.747 11.367 6.820 1.00 0.00 O ATOM 386 CB PHE A 27 55.760 11.607 8.985 1.00 0.00 C ATOM 387 CG PHE A 27 55.150 11.834 10.340 1.00 0.00 C ATOM 388 CD1 PHE A 27 54.189 10.967 10.835 1.00 0.00 C ATOM 389 CD2 PHE A 27 55.529 12.920 11.115 1.00 0.00 C ATOM 390 CE1 PHE A 27 53.618 11.178 12.076 1.00 0.00 C ATOM 391 CE2 PHE A 27 54.962 13.133 12.357 1.00 0.00 C ATOM 392 CZ PHE A 27 54.006 12.262 12.838 1.00 0.00 C ATOM 0 H PHE A 27 58.542 12.057 9.270 1.00 0.00 H new ATOM 0 HA PHE A 27 56.714 9.745 9.466 1.00 0.00 H new ATOM 0 HB2 PHE A 27 56.045 12.570 8.562 1.00 0.00 H new ATOM 0 HB3 PHE A 27 55.003 11.181 8.326 1.00 0.00 H new ATOM 0 HD1 PHE A 27 53.883 10.116 10.244 1.00 0.00 H new ATOM 0 HD2 PHE A 27 56.275 13.607 10.744 1.00 0.00 H new ATOM 0 HE1 PHE A 27 52.869 10.495 12.449 1.00 0.00 H new ATOM 0 HE2 PHE A 27 55.267 13.981 12.951 1.00 0.00 H new ATOM 0 HZ PHE A 27 53.562 12.428 13.809 1.00 0.00 H new ATOM 402 N ILE A 28 57.466 9.167 7.149 1.00 0.00 N ATOM 403 CA ILE A 28 57.895 8.808 5.804 1.00 0.00 C ATOM 404 C ILE A 28 56.733 8.238 4.993 1.00 0.00 C ATOM 405 O ILE A 28 55.953 7.419 5.484 1.00 0.00 O ATOM 406 CB ILE A 28 59.055 7.783 5.828 1.00 0.00 C ATOM 407 CG1 ILE A 28 60.276 8.372 6.543 1.00 0.00 C ATOM 408 CG2 ILE A 28 59.425 7.348 4.414 1.00 0.00 C ATOM 409 CD1 ILE A 28 61.471 7.441 6.580 1.00 0.00 C ATOM 0 H ILE A 28 57.201 8.374 7.734 1.00 0.00 H new ATOM 0 HA ILE A 28 58.250 9.723 5.331 1.00 0.00 H new ATOM 0 HB ILE A 28 58.720 6.904 6.378 1.00 0.00 H new ATOM 0 HG12 ILE A 28 60.564 9.299 6.046 1.00 0.00 H new ATOM 0 HG13 ILE A 28 59.997 8.631 7.564 1.00 0.00 H new ATOM 0 HG21 ILE A 28 60.242 6.628 4.457 1.00 0.00 H new ATOM 0 HG22 ILE A 28 58.560 6.887 3.937 1.00 0.00 H new ATOM 0 HG23 ILE A 28 59.738 8.218 3.836 1.00 0.00 H new ATOM 0 HD11 ILE A 28 62.295 7.927 7.102 1.00 0.00 H new ATOM 0 HD12 ILE A 28 61.201 6.524 7.103 1.00 0.00 H new ATOM 0 HD13 ILE A 28 61.777 7.201 5.562 1.00 0.00 H new ATOM 421 N GLU A 29 56.616 8.696 3.756 1.00 0.00 N ATOM 422 CA GLU A 29 55.620 8.185 2.830 1.00 0.00 C ATOM 423 C GLU A 29 56.222 7.084 1.965 1.00 0.00 C ATOM 424 O GLU A 29 57.408 7.125 1.634 1.00 0.00 O ATOM 425 CB GLU A 29 55.101 9.319 1.945 1.00 0.00 C ATOM 426 CG GLU A 29 54.167 10.278 2.662 1.00 0.00 C ATOM 427 CD GLU A 29 52.735 9.784 2.688 1.00 0.00 C ATOM 428 OE1 GLU A 29 52.441 8.810 3.410 1.00 0.00 O ATOM 429 OE2 GLU A 29 51.895 10.368 1.972 1.00 0.00 O ATOM 0 H GLU A 29 57.208 9.430 3.368 1.00 0.00 H new ATOM 0 HA GLU A 29 54.789 7.769 3.400 1.00 0.00 H new ATOM 0 HB2 GLU A 29 55.950 9.879 1.553 1.00 0.00 H new ATOM 0 HB3 GLU A 29 54.579 8.890 1.090 1.00 0.00 H new ATOM 0 HG2 GLU A 29 54.516 10.424 3.684 1.00 0.00 H new ATOM 0 HG3 GLU A 29 54.203 11.251 2.171 1.00 0.00 H new ATOM 436 N MET A 30 55.414 6.097 1.619 1.00 0.00 N ATOM 437 CA MET A 30 55.856 5.025 0.741 1.00 0.00 C ATOM 438 C MET A 30 54.942 4.890 -0.463 1.00 0.00 C ATOM 439 O MET A 30 53.763 5.253 -0.416 1.00 0.00 O ATOM 440 CB MET A 30 55.941 3.692 1.487 1.00 0.00 C ATOM 441 CG MET A 30 57.262 3.491 2.208 1.00 0.00 C ATOM 442 SD MET A 30 57.471 1.812 2.829 1.00 0.00 S ATOM 443 CE MET A 30 59.220 1.819 3.216 1.00 0.00 C ATOM 0 H MET A 30 54.447 6.015 1.933 1.00 0.00 H new ATOM 0 HA MET A 30 56.855 5.287 0.391 1.00 0.00 H new ATOM 0 HB2 MET A 30 55.128 3.636 2.211 1.00 0.00 H new ATOM 0 HB3 MET A 30 55.794 2.877 0.778 1.00 0.00 H new ATOM 0 HG2 MET A 30 58.081 3.727 1.528 1.00 0.00 H new ATOM 0 HG3 MET A 30 57.327 4.192 3.040 1.00 0.00 H new ATOM 0 HE1 MET A 30 59.509 0.846 3.613 1.00 0.00 H new ATOM 0 HE2 MET A 30 59.792 2.026 2.311 1.00 0.00 H new ATOM 0 HE3 MET A 30 59.425 2.590 3.959 1.00 0.00 H new ATOM 453 N LYS A 31 55.502 4.378 -1.545 1.00 0.00 N ATOM 454 CA LYS A 31 54.768 4.191 -2.781 1.00 0.00 C ATOM 455 C LYS A 31 54.556 2.708 -3.046 1.00 0.00 C ATOM 456 O LYS A 31 55.506 1.922 -2.998 1.00 0.00 O ATOM 457 CB LYS A 31 55.524 4.826 -3.952 1.00 0.00 C ATOM 458 CG LYS A 31 55.892 6.282 -3.721 1.00 0.00 C ATOM 459 CD LYS A 31 56.641 6.866 -4.908 1.00 0.00 C ATOM 460 CE LYS A 31 57.101 8.288 -4.631 1.00 0.00 C ATOM 461 NZ LYS A 31 55.963 9.225 -4.424 1.00 0.00 N ATOM 0 H LYS A 31 56.477 4.081 -1.590 1.00 0.00 H new ATOM 0 HA LYS A 31 53.797 4.677 -2.684 1.00 0.00 H new ATOM 0 HB2 LYS A 31 56.434 4.255 -4.138 1.00 0.00 H new ATOM 0 HB3 LYS A 31 54.912 4.753 -4.851 1.00 0.00 H new ATOM 0 HG2 LYS A 31 54.987 6.862 -3.540 1.00 0.00 H new ATOM 0 HG3 LYS A 31 56.508 6.364 -2.825 1.00 0.00 H new ATOM 0 HD2 LYS A 31 57.504 6.241 -5.138 1.00 0.00 H new ATOM 0 HD3 LYS A 31 55.997 6.856 -5.787 1.00 0.00 H new ATOM 0 HE2 LYS A 31 57.738 8.295 -3.747 1.00 0.00 H new ATOM 0 HE3 LYS A 31 57.709 8.639 -5.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 56.323 10.199 -4.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 55.304 9.154 -5.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 55.466 8.978 -3.544 1.00 0.00 H new ATOM 475 N ALA A 32 53.314 2.334 -3.306 1.00 0.00 N ATOM 476 CA ALA A 32 52.987 0.958 -3.636 1.00 0.00 C ATOM 477 C ALA A 32 53.212 0.707 -5.121 1.00 0.00 C ATOM 478 O ALA A 32 52.473 1.217 -5.967 1.00 0.00 O ATOM 479 CB ALA A 32 51.547 0.652 -3.251 1.00 0.00 C ATOM 0 H ALA A 32 52.514 2.967 -3.295 1.00 0.00 H new ATOM 0 HA ALA A 32 53.641 0.294 -3.071 1.00 0.00 H new ATOM 0 HB1 ALA A 32 51.315 -0.383 -3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 32 51.417 0.802 -2.179 1.00 0.00 H new ATOM 0 HB3 ALA A 32 50.876 1.318 -3.794 1.00 0.00 H new ATOM 485 N LEU A 33 54.243 -0.058 -5.438 1.00 0.00 N ATOM 486 CA LEU A 33 54.587 -0.331 -6.824 1.00 0.00 C ATOM 487 C LEU A 33 54.476 -1.819 -7.131 1.00 0.00 C ATOM 488 O LEU A 33 54.511 -2.659 -6.228 1.00 0.00 O ATOM 489 CB LEU A 33 56.012 0.149 -7.121 1.00 0.00 C ATOM 490 CG LEU A 33 56.299 1.616 -6.787 1.00 0.00 C ATOM 491 CD1 LEU A 33 57.745 1.953 -7.101 1.00 0.00 C ATOM 492 CD2 LEU A 33 55.364 2.539 -7.551 1.00 0.00 C ATOM 0 H LEU A 33 54.857 -0.501 -4.755 1.00 0.00 H new ATOM 0 HA LEU A 33 53.883 0.209 -7.457 1.00 0.00 H new ATOM 0 HB2 LEU A 33 56.710 -0.475 -6.563 1.00 0.00 H new ATOM 0 HB3 LEU A 33 56.217 -0.011 -8.180 1.00 0.00 H new ATOM 0 HG LEU A 33 56.126 1.764 -5.721 1.00 0.00 H new ATOM 0 HD11 LEU A 33 57.936 2.999 -6.859 1.00 0.00 H new ATOM 0 HD12 LEU A 33 58.404 1.318 -6.509 1.00 0.00 H new ATOM 0 HD13 LEU A 33 57.936 1.785 -8.161 1.00 0.00 H new ATOM 0 HD21 LEU A 33 55.588 3.575 -7.297 1.00 0.00 H new ATOM 0 HD22 LEU A 33 55.501 2.390 -8.622 1.00 0.00 H new ATOM 0 HD23 LEU A 33 54.332 2.314 -7.283 1.00 0.00 H new ATOM 504 N CYS A 34 54.320 -2.138 -8.408 1.00 0.00 N ATOM 505 CA CYS A 34 54.319 -3.520 -8.855 1.00 0.00 C ATOM 506 C CYS A 34 55.763 -4.004 -8.983 1.00 0.00 C ATOM 507 O CYS A 34 56.560 -3.393 -9.689 1.00 0.00 O ATOM 508 CB CYS A 34 53.580 -3.634 -10.193 1.00 0.00 C ATOM 509 SG CYS A 34 53.176 -5.328 -10.699 1.00 0.00 S ATOM 0 H CYS A 34 54.192 -1.454 -9.154 1.00 0.00 H new ATOM 0 HA CYS A 34 53.801 -4.147 -8.129 1.00 0.00 H new ATOM 0 HB2 CYS A 34 52.656 -3.058 -10.132 1.00 0.00 H new ATOM 0 HB3 CYS A 34 54.191 -3.174 -10.970 1.00 0.00 H new ATOM 0 HG CYS A 34 52.719 -5.320 -11.916 1.00 0.00 H new ATOM 514 N PRO A 35 56.106 -5.112 -8.312 1.00 0.00 N ATOM 515 CA PRO A 35 57.501 -5.566 -8.151 1.00 0.00 C ATOM 516 C PRO A 35 58.262 -5.791 -9.462 1.00 0.00 C ATOM 517 O PRO A 35 59.491 -5.692 -9.492 1.00 0.00 O ATOM 518 CB PRO A 35 57.364 -6.892 -7.389 1.00 0.00 C ATOM 519 CG PRO A 35 55.940 -7.300 -7.563 1.00 0.00 C ATOM 520 CD PRO A 35 55.162 -6.024 -7.649 1.00 0.00 C ATOM 0 HA PRO A 35 58.087 -4.801 -7.641 1.00 0.00 H new ATOM 0 HB2 PRO A 35 58.041 -7.647 -7.788 1.00 0.00 H new ATOM 0 HB3 PRO A 35 57.612 -6.767 -6.335 1.00 0.00 H new ATOM 0 HG2 PRO A 35 55.811 -7.899 -8.465 1.00 0.00 H new ATOM 0 HG3 PRO A 35 55.602 -7.909 -6.725 1.00 0.00 H new ATOM 0 HD2 PRO A 35 54.245 -6.147 -8.226 1.00 0.00 H new ATOM 0 HD3 PRO A 35 54.872 -5.660 -6.663 1.00 0.00 H new ATOM 528 N ASP A 36 57.552 -6.093 -10.542 1.00 0.00 N ATOM 529 CA ASP A 36 58.212 -6.441 -11.798 1.00 0.00 C ATOM 530 C ASP A 36 58.272 -5.252 -12.764 1.00 0.00 C ATOM 531 O ASP A 36 59.337 -4.935 -13.295 1.00 0.00 O ATOM 532 CB ASP A 36 57.504 -7.625 -12.467 1.00 0.00 C ATOM 533 CG ASP A 36 56.183 -7.231 -13.091 1.00 0.00 C ATOM 534 OD1 ASP A 36 55.357 -6.599 -12.390 1.00 0.00 O ATOM 535 OD2 ASP A 36 55.975 -7.522 -14.290 1.00 0.00 O ATOM 0 H ASP A 36 56.533 -6.105 -10.577 1.00 0.00 H new ATOM 0 HA ASP A 36 59.236 -6.724 -11.556 1.00 0.00 H new ATOM 0 HB2 ASP A 36 58.153 -8.047 -13.234 1.00 0.00 H new ATOM 0 HB3 ASP A 36 57.334 -8.408 -11.728 1.00 0.00 H new ATOM 540 N CYS A 37 57.138 -4.600 -12.986 1.00 0.00 N ATOM 541 CA CYS A 37 57.051 -3.526 -13.965 1.00 0.00 C ATOM 542 C CYS A 37 57.298 -2.170 -13.312 1.00 0.00 C ATOM 543 O CYS A 37 57.446 -1.158 -13.995 1.00 0.00 O ATOM 544 CB CYS A 37 55.687 -3.570 -14.670 1.00 0.00 C ATOM 545 SG CYS A 37 54.249 -3.487 -13.570 1.00 0.00 S ATOM 0 H CYS A 37 56.264 -4.798 -12.499 1.00 0.00 H new ATOM 0 HA CYS A 37 57.829 -3.669 -14.715 1.00 0.00 H new ATOM 0 HB2 CYS A 37 55.633 -2.741 -15.376 1.00 0.00 H new ATOM 0 HB3 CYS A 37 55.626 -4.489 -15.253 1.00 0.00 H new ATOM 0 HG CYS A 37 54.314 -4.449 -12.698 1.00 0.00 H new ATOM 550 N HIS A 38 57.322 -2.168 -11.978 1.00 0.00 N ATOM 551 CA HIS A 38 57.658 -0.987 -11.176 1.00 0.00 C ATOM 552 C HIS A 38 56.615 0.127 -11.327 1.00 0.00 C ATOM 553 O HIS A 38 56.768 1.209 -10.763 1.00 0.00 O ATOM 554 CB HIS A 38 59.060 -0.477 -11.538 1.00 0.00 C ATOM 555 CG HIS A 38 59.670 0.427 -10.509 1.00 0.00 C ATOM 556 ND1 HIS A 38 60.203 -0.033 -9.324 1.00 0.00 N ATOM 557 CD2 HIS A 38 59.837 1.772 -10.493 1.00 0.00 C ATOM 558 CE1 HIS A 38 60.670 0.984 -8.628 1.00 0.00 C ATOM 559 NE2 HIS A 38 60.461 2.091 -9.313 1.00 0.00 N ATOM 0 H HIS A 38 57.107 -2.993 -11.418 1.00 0.00 H new ATOM 0 HA HIS A 38 57.653 -1.288 -10.128 1.00 0.00 H new ATOM 0 HB2 HIS A 38 59.718 -1.333 -11.689 1.00 0.00 H new ATOM 0 HB3 HIS A 38 59.007 0.056 -12.487 1.00 0.00 H new ATOM 0 HD1 HIS A 38 60.232 -1.010 -9.031 1.00 0.00 H new ATOM 0 HD2 HIS A 38 59.535 2.464 -11.265 1.00 0.00 H new ATOM 0 HE1 HIS A 38 61.144 0.921 -7.660 1.00 0.00 H new ATOM 568 N GLN A 39 55.556 -0.139 -12.085 1.00 0.00 N ATOM 569 CA GLN A 39 54.467 0.814 -12.232 1.00 0.00 C ATOM 570 C GLN A 39 53.677 0.938 -10.932 1.00 0.00 C ATOM 571 O GLN A 39 53.547 -0.037 -10.183 1.00 0.00 O ATOM 572 CB GLN A 39 53.551 0.385 -13.375 1.00 0.00 C ATOM 573 CG GLN A 39 54.231 0.397 -14.732 1.00 0.00 C ATOM 574 CD GLN A 39 54.665 1.787 -15.163 1.00 0.00 C ATOM 575 OE1 GLN A 39 53.893 2.526 -15.773 1.00 0.00 O ATOM 576 NE2 GLN A 39 55.905 2.148 -14.872 1.00 0.00 N ATOM 0 H GLN A 39 55.431 -1.007 -12.606 1.00 0.00 H new ATOM 0 HA GLN A 39 54.889 1.792 -12.465 1.00 0.00 H new ATOM 0 HB2 GLN A 39 53.177 -0.619 -13.173 1.00 0.00 H new ATOM 0 HB3 GLN A 39 52.686 1.047 -13.405 1.00 0.00 H new ATOM 0 HG2 GLN A 39 55.102 -0.257 -14.702 1.00 0.00 H new ATOM 0 HG3 GLN A 39 53.550 -0.013 -15.478 1.00 0.00 H new ATOM 0 HE21 GLN A 39 56.517 1.509 -14.365 1.00 0.00 H new ATOM 0 HE22 GLN A 39 56.249 3.066 -15.155 1.00 0.00 H new ATOM 585 N PRO A 40 53.157 2.145 -10.647 1.00 0.00 N ATOM 586 CA PRO A 40 52.422 2.439 -9.409 1.00 0.00 C ATOM 587 C PRO A 40 51.082 1.716 -9.324 1.00 0.00 C ATOM 588 O PRO A 40 50.408 1.498 -10.335 1.00 0.00 O ATOM 589 CB PRO A 40 52.197 3.959 -9.463 1.00 0.00 C ATOM 590 CG PRO A 40 53.111 4.459 -10.532 1.00 0.00 C ATOM 591 CD PRO A 40 53.250 3.331 -11.509 1.00 0.00 C ATOM 0 HA PRO A 40 52.980 2.105 -8.535 1.00 0.00 H new ATOM 0 HB2 PRO A 40 51.158 4.194 -9.693 1.00 0.00 H new ATOM 0 HB3 PRO A 40 52.424 4.424 -8.503 1.00 0.00 H new ATOM 0 HG2 PRO A 40 52.701 5.346 -11.014 1.00 0.00 H new ATOM 0 HG3 PRO A 40 54.080 4.740 -10.119 1.00 0.00 H new ATOM 0 HD2 PRO A 40 52.462 3.348 -12.262 1.00 0.00 H new ATOM 0 HD3 PRO A 40 54.200 3.371 -12.042 1.00 0.00 H new ATOM 599 N LEU A 41 50.699 1.352 -8.111 1.00 0.00 N ATOM 600 CA LEU A 41 49.442 0.658 -7.883 1.00 0.00 C ATOM 601 C LEU A 41 48.371 1.632 -7.405 1.00 0.00 C ATOM 602 O LEU A 41 48.636 2.506 -6.579 1.00 0.00 O ATOM 603 CB LEU A 41 49.624 -0.457 -6.849 1.00 0.00 C ATOM 604 CG LEU A 41 50.792 -1.412 -7.110 1.00 0.00 C ATOM 605 CD1 LEU A 41 50.824 -2.512 -6.066 1.00 0.00 C ATOM 606 CD2 LEU A 41 50.707 -2.012 -8.502 1.00 0.00 C ATOM 0 H LEU A 41 51.243 1.526 -7.266 1.00 0.00 H new ATOM 0 HA LEU A 41 49.123 0.217 -8.828 1.00 0.00 H new ATOM 0 HB2 LEU A 41 49.762 -0.001 -5.869 1.00 0.00 H new ATOM 0 HB3 LEU A 41 48.704 -1.040 -6.803 1.00 0.00 H new ATOM 0 HG LEU A 41 51.716 -0.837 -7.043 1.00 0.00 H new ATOM 0 HD11 LEU A 41 51.661 -3.181 -6.268 1.00 0.00 H new ATOM 0 HD12 LEU A 41 50.943 -2.071 -5.076 1.00 0.00 H new ATOM 0 HD13 LEU A 41 49.892 -3.076 -6.103 1.00 0.00 H new ATOM 0 HD21 LEU A 41 51.549 -2.686 -8.660 1.00 0.00 H new ATOM 0 HD22 LEU A 41 49.774 -2.567 -8.603 1.00 0.00 H new ATOM 0 HD23 LEU A 41 50.737 -1.214 -9.244 1.00 0.00 H new ATOM 618 N GLN A 42 47.170 1.478 -7.934 1.00 0.00 N ATOM 619 CA GLN A 42 46.040 2.299 -7.534 1.00 0.00 C ATOM 620 C GLN A 42 45.347 1.661 -6.335 1.00 0.00 C ATOM 621 O GLN A 42 45.020 0.472 -6.363 1.00 0.00 O ATOM 622 CB GLN A 42 45.059 2.445 -8.699 1.00 0.00 C ATOM 623 CG GLN A 42 43.880 3.360 -8.402 1.00 0.00 C ATOM 624 CD GLN A 42 42.870 3.390 -9.533 1.00 0.00 C ATOM 625 OE1 GLN A 42 42.963 4.205 -10.449 1.00 0.00 O ATOM 626 NE2 GLN A 42 41.890 2.500 -9.477 1.00 0.00 N ATOM 0 H GLN A 42 46.951 0.784 -8.649 1.00 0.00 H new ATOM 0 HA GLN A 42 46.395 3.291 -7.254 1.00 0.00 H new ATOM 0 HB2 GLN A 42 45.595 2.830 -9.566 1.00 0.00 H new ATOM 0 HB3 GLN A 42 44.682 1.459 -8.969 1.00 0.00 H new ATOM 0 HG2 GLN A 42 43.388 3.028 -7.488 1.00 0.00 H new ATOM 0 HG3 GLN A 42 44.245 4.370 -8.218 1.00 0.00 H new ATOM 0 HE21 GLN A 42 41.845 1.839 -8.701 1.00 0.00 H new ATOM 0 HE22 GLN A 42 41.181 2.476 -10.209 1.00 0.00 H new ATOM 635 N VAL A 43 45.138 2.445 -5.289 1.00 0.00 N ATOM 636 CA VAL A 43 44.521 1.943 -4.071 1.00 0.00 C ATOM 637 C VAL A 43 43.024 1.734 -4.270 1.00 0.00 C ATOM 638 O VAL A 43 42.266 2.691 -4.436 1.00 0.00 O ATOM 639 CB VAL A 43 44.753 2.901 -2.883 1.00 0.00 C ATOM 640 CG1 VAL A 43 44.157 2.334 -1.605 1.00 0.00 C ATOM 641 CG2 VAL A 43 46.239 3.177 -2.701 1.00 0.00 C ATOM 0 H VAL A 43 45.387 3.434 -5.259 1.00 0.00 H new ATOM 0 HA VAL A 43 44.991 0.987 -3.842 1.00 0.00 H new ATOM 0 HB VAL A 43 44.250 3.843 -3.104 1.00 0.00 H new ATOM 0 HG11 VAL A 43 44.333 3.027 -0.782 1.00 0.00 H new ATOM 0 HG12 VAL A 43 43.084 2.192 -1.736 1.00 0.00 H new ATOM 0 HG13 VAL A 43 44.625 1.376 -1.379 1.00 0.00 H new ATOM 0 HG21 VAL A 43 46.383 3.854 -1.859 1.00 0.00 H new ATOM 0 HG22 VAL A 43 46.762 2.241 -2.507 1.00 0.00 H new ATOM 0 HG23 VAL A 43 46.638 3.634 -3.607 1.00 0.00 H new ATOM 651 N LEU A 44 42.608 0.477 -4.263 1.00 0.00 N ATOM 652 CA LEU A 44 41.207 0.135 -4.430 1.00 0.00 C ATOM 653 C LEU A 44 40.504 0.116 -3.084 1.00 0.00 C ATOM 654 O LEU A 44 40.411 -0.927 -2.436 1.00 0.00 O ATOM 655 CB LEU A 44 41.055 -1.228 -5.110 1.00 0.00 C ATOM 656 CG LEU A 44 41.649 -1.333 -6.515 1.00 0.00 C ATOM 657 CD1 LEU A 44 41.449 -2.733 -7.066 1.00 0.00 C ATOM 658 CD2 LEU A 44 41.020 -0.304 -7.439 1.00 0.00 C ATOM 0 H LEU A 44 43.226 -0.326 -4.143 1.00 0.00 H new ATOM 0 HA LEU A 44 40.749 0.894 -5.064 1.00 0.00 H new ATOM 0 HB2 LEU A 44 41.523 -1.983 -4.479 1.00 0.00 H new ATOM 0 HB3 LEU A 44 39.994 -1.471 -5.164 1.00 0.00 H new ATOM 0 HG LEU A 44 42.718 -1.131 -6.455 1.00 0.00 H new ATOM 0 HD11 LEU A 44 41.876 -2.795 -8.067 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.944 -3.454 -6.415 1.00 0.00 H new ATOM 0 HD13 LEU A 44 40.383 -2.957 -7.112 1.00 0.00 H new ATOM 0 HD21 LEU A 44 41.455 -0.394 -8.434 1.00 0.00 H new ATOM 0 HD22 LEU A 44 39.945 -0.475 -7.496 1.00 0.00 H new ATOM 0 HD23 LEU A 44 41.208 0.697 -7.050 1.00 0.00 H new ATOM 670 N LYS A 45 40.043 1.276 -2.653 1.00 0.00 N ATOM 671 CA LYS A 45 39.338 1.388 -1.389 1.00 0.00 C ATOM 672 C LYS A 45 37.840 1.205 -1.592 1.00 0.00 C ATOM 673 O LYS A 45 37.148 2.112 -2.058 1.00 0.00 O ATOM 674 CB LYS A 45 39.616 2.741 -0.728 1.00 0.00 C ATOM 675 CG LYS A 45 38.834 2.955 0.558 1.00 0.00 C ATOM 676 CD LYS A 45 39.101 4.322 1.168 1.00 0.00 C ATOM 677 CE LYS A 45 38.177 4.589 2.346 1.00 0.00 C ATOM 678 NZ LYS A 45 36.756 4.729 1.924 1.00 0.00 N ATOM 0 H LYS A 45 40.144 2.155 -3.160 1.00 0.00 H new ATOM 0 HA LYS A 45 39.702 0.599 -0.731 1.00 0.00 H new ATOM 0 HB2 LYS A 45 40.682 2.821 -0.514 1.00 0.00 H new ATOM 0 HB3 LYS A 45 39.371 3.538 -1.431 1.00 0.00 H new ATOM 0 HG2 LYS A 45 37.768 2.851 0.355 1.00 0.00 H new ATOM 0 HG3 LYS A 45 39.099 2.180 1.277 1.00 0.00 H new ATOM 0 HD2 LYS A 45 40.139 4.380 1.496 1.00 0.00 H new ATOM 0 HD3 LYS A 45 38.962 5.094 0.411 1.00 0.00 H new ATOM 0 HE2 LYS A 45 38.262 3.774 3.065 1.00 0.00 H new ATOM 0 HE3 LYS A 45 38.494 5.499 2.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 36.205 5.155 2.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 36.702 5.339 1.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 36.367 3.791 1.697 1.00 0.00 H new ATOM 692 N ALA A 46 37.347 0.024 -1.265 1.00 0.00 N ATOM 693 CA ALA A 46 35.924 -0.246 -1.319 1.00 0.00 C ATOM 694 C ALA A 46 35.401 -0.493 0.087 1.00 0.00 C ATOM 695 O ALA A 46 36.185 -0.764 1.000 1.00 0.00 O ATOM 696 CB ALA A 46 35.647 -1.442 -2.217 1.00 0.00 C ATOM 0 H ALA A 46 37.915 -0.766 -0.958 1.00 0.00 H new ATOM 0 HA ALA A 46 35.408 0.617 -1.740 1.00 0.00 H new ATOM 0 HB1 ALA A 46 34.574 -1.633 -2.248 1.00 0.00 H new ATOM 0 HB2 ALA A 46 36.007 -1.232 -3.224 1.00 0.00 H new ATOM 0 HB3 ALA A 46 36.161 -2.319 -1.823 1.00 0.00 H new ATOM 702 N CYS A 47 34.092 -0.386 0.271 1.00 0.00 N ATOM 703 CA CYS A 47 33.495 -0.647 1.571 1.00 0.00 C ATOM 704 C CYS A 47 33.465 -2.148 1.844 1.00 0.00 C ATOM 705 O CYS A 47 32.450 -2.819 1.645 1.00 0.00 O ATOM 706 CB CYS A 47 32.093 -0.039 1.657 1.00 0.00 C ATOM 707 SG CYS A 47 31.034 -0.407 0.241 1.00 0.00 S ATOM 0 H CYS A 47 33.429 -0.122 -0.458 1.00 0.00 H new ATOM 0 HA CYS A 47 34.107 -0.173 2.339 1.00 0.00 H new ATOM 0 HB2 CYS A 47 31.607 -0.402 2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 47 32.184 1.043 1.756 1.00 0.00 H new ATOM 0 HG CYS A 47 29.872 0.150 0.412 1.00 0.00 H new ATOM 713 N GLY A 48 34.605 -2.672 2.258 1.00 0.00 N ATOM 714 CA GLY A 48 34.732 -4.088 2.508 1.00 0.00 C ATOM 715 C GLY A 48 36.160 -4.555 2.344 1.00 0.00 C ATOM 716 O GLY A 48 36.775 -5.033 3.297 1.00 0.00 O ATOM 0 H GLY A 48 35.455 -2.133 2.427 1.00 0.00 H new ATOM 0 HA2 GLY A 48 34.389 -4.312 3.518 1.00 0.00 H new ATOM 0 HA3 GLY A 48 34.087 -4.638 1.823 1.00 0.00 H new ATOM 720 N ALA A 49 36.691 -4.401 1.138 1.00 0.00 N ATOM 721 CA ALA A 49 38.053 -4.818 0.846 1.00 0.00 C ATOM 722 C ALA A 49 38.851 -3.681 0.220 1.00 0.00 C ATOM 723 O ALA A 49 38.353 -2.964 -0.649 1.00 0.00 O ATOM 724 CB ALA A 49 38.048 -6.031 -0.073 1.00 0.00 C ATOM 0 H ALA A 49 36.197 -3.990 0.346 1.00 0.00 H new ATOM 0 HA ALA A 49 38.534 -5.090 1.786 1.00 0.00 H new ATOM 0 HB1 ALA A 49 39.074 -6.332 -0.283 1.00 0.00 H new ATOM 0 HB2 ALA A 49 37.521 -6.853 0.412 1.00 0.00 H new ATOM 0 HB3 ALA A 49 37.546 -5.778 -1.007 1.00 0.00 H new ATOM 730 N VAL A 50 40.080 -3.511 0.682 1.00 0.00 N ATOM 731 CA VAL A 50 40.992 -2.540 0.104 1.00 0.00 C ATOM 732 C VAL A 50 42.206 -3.258 -0.476 1.00 0.00 C ATOM 733 O VAL A 50 42.959 -3.905 0.254 1.00 0.00 O ATOM 734 CB VAL A 50 41.463 -1.505 1.149 1.00 0.00 C ATOM 735 CG1 VAL A 50 42.394 -0.478 0.515 1.00 0.00 C ATOM 736 CG2 VAL A 50 40.271 -0.816 1.801 1.00 0.00 C ATOM 0 H VAL A 50 40.470 -4.039 1.463 1.00 0.00 H new ATOM 0 HA VAL A 50 40.456 -2.008 -0.682 1.00 0.00 H new ATOM 0 HB VAL A 50 42.018 -2.036 1.923 1.00 0.00 H new ATOM 0 HG11 VAL A 50 42.712 0.240 1.271 1.00 0.00 H new ATOM 0 HG12 VAL A 50 43.268 -0.984 0.104 1.00 0.00 H new ATOM 0 HG13 VAL A 50 41.869 0.045 -0.284 1.00 0.00 H new ATOM 0 HG21 VAL A 50 40.626 -0.091 2.534 1.00 0.00 H new ATOM 0 HG22 VAL A 50 39.685 -0.304 1.038 1.00 0.00 H new ATOM 0 HG23 VAL A 50 39.648 -1.560 2.298 1.00 0.00 H new ATOM 746 N ASP A 51 42.392 -3.160 -1.785 1.00 0.00 N ATOM 747 CA ASP A 51 43.500 -3.850 -2.441 1.00 0.00 C ATOM 748 C ASP A 51 44.256 -2.900 -3.363 1.00 0.00 C ATOM 749 O ASP A 51 44.002 -1.695 -3.361 1.00 0.00 O ATOM 750 CB ASP A 51 42.992 -5.058 -3.227 1.00 0.00 C ATOM 751 CG ASP A 51 43.865 -6.279 -3.012 1.00 0.00 C ATOM 752 OD1 ASP A 51 45.028 -6.120 -2.585 1.00 0.00 O ATOM 753 OD2 ASP A 51 43.382 -7.409 -3.237 1.00 0.00 O ATOM 0 H ASP A 51 41.798 -2.616 -2.411 1.00 0.00 H new ATOM 0 HA ASP A 51 44.185 -4.201 -1.669 1.00 0.00 H new ATOM 0 HB2 ASP A 51 41.970 -5.285 -2.924 1.00 0.00 H new ATOM 0 HB3 ASP A 51 42.963 -4.814 -4.289 1.00 0.00 H new ATOM 758 N TYR A 52 45.184 -3.435 -4.142 1.00 0.00 N ATOM 759 CA TYR A 52 45.989 -2.615 -5.040 1.00 0.00 C ATOM 760 C TYR A 52 45.834 -3.059 -6.490 1.00 0.00 C ATOM 761 O TYR A 52 45.927 -4.247 -6.802 1.00 0.00 O ATOM 762 CB TYR A 52 47.462 -2.668 -4.636 1.00 0.00 C ATOM 763 CG TYR A 52 47.744 -2.063 -3.279 1.00 0.00 C ATOM 764 CD1 TYR A 52 47.756 -0.685 -3.105 1.00 0.00 C ATOM 765 CD2 TYR A 52 47.992 -2.867 -2.175 1.00 0.00 C ATOM 766 CE1 TYR A 52 48.009 -0.125 -1.869 1.00 0.00 C ATOM 767 CE2 TYR A 52 48.247 -2.311 -0.934 1.00 0.00 C ATOM 768 CZ TYR A 52 48.254 -0.942 -0.788 1.00 0.00 C ATOM 769 OH TYR A 52 48.508 -0.388 0.445 1.00 0.00 O ATOM 0 H TYR A 52 45.399 -4.432 -4.172 1.00 0.00 H new ATOM 0 HA TYR A 52 45.631 -1.589 -4.958 1.00 0.00 H new ATOM 0 HB2 TYR A 52 47.792 -3.707 -4.636 1.00 0.00 H new ATOM 0 HB3 TYR A 52 48.054 -2.145 -5.387 1.00 0.00 H new ATOM 0 HD1 TYR A 52 47.564 -0.041 -3.951 1.00 0.00 H new ATOM 0 HD2 TYR A 52 47.986 -3.941 -2.286 1.00 0.00 H new ATOM 0 HE1 TYR A 52 48.015 0.948 -1.750 1.00 0.00 H new ATOM 0 HE2 TYR A 52 48.440 -2.948 -0.084 1.00 0.00 H new ATOM 0 HH TYR A 52 48.659 -1.102 1.099 1.00 0.00 H new ATOM 779 N PHE A 53 45.592 -2.096 -7.367 1.00 0.00 N ATOM 780 CA PHE A 53 45.458 -2.362 -8.792 1.00 0.00 C ATOM 781 C PHE A 53 46.687 -1.857 -9.541 1.00 0.00 C ATOM 782 O PHE A 53 47.025 -0.680 -9.463 1.00 0.00 O ATOM 783 CB PHE A 53 44.197 -1.680 -9.334 1.00 0.00 C ATOM 784 CG PHE A 53 43.933 -1.939 -10.791 1.00 0.00 C ATOM 785 CD1 PHE A 53 43.247 -3.072 -11.192 1.00 0.00 C ATOM 786 CD2 PHE A 53 44.371 -1.048 -11.758 1.00 0.00 C ATOM 787 CE1 PHE A 53 42.999 -3.311 -12.529 1.00 0.00 C ATOM 788 CE2 PHE A 53 44.126 -1.281 -13.097 1.00 0.00 C ATOM 789 CZ PHE A 53 43.441 -2.417 -13.484 1.00 0.00 C ATOM 0 H PHE A 53 45.484 -1.114 -7.113 1.00 0.00 H new ATOM 0 HA PHE A 53 45.374 -3.438 -8.943 1.00 0.00 H new ATOM 0 HB2 PHE A 53 43.338 -2.018 -8.755 1.00 0.00 H new ATOM 0 HB3 PHE A 53 44.284 -0.605 -9.178 1.00 0.00 H new ATOM 0 HD1 PHE A 53 42.902 -3.777 -10.451 1.00 0.00 H new ATOM 0 HD2 PHE A 53 44.910 -0.161 -11.461 1.00 0.00 H new ATOM 0 HE1 PHE A 53 42.459 -4.197 -12.828 1.00 0.00 H new ATOM 0 HE2 PHE A 53 44.469 -0.577 -13.840 1.00 0.00 H new ATOM 0 HZ PHE A 53 43.252 -2.605 -14.531 1.00 0.00 H new ATOM 799 N CYS A 54 47.355 -2.751 -10.253 1.00 0.00 N ATOM 800 CA CYS A 54 48.523 -2.385 -11.038 1.00 0.00 C ATOM 801 C CYS A 54 48.126 -1.501 -12.202 1.00 0.00 C ATOM 802 O CYS A 54 47.646 -1.991 -13.228 1.00 0.00 O ATOM 803 CB CYS A 54 49.232 -3.635 -11.567 1.00 0.00 C ATOM 804 SG CYS A 54 50.790 -3.321 -12.447 1.00 0.00 S ATOM 0 H CYS A 54 47.107 -3.739 -10.303 1.00 0.00 H new ATOM 0 HA CYS A 54 49.205 -1.837 -10.388 1.00 0.00 H new ATOM 0 HB2 CYS A 54 49.434 -4.302 -10.729 1.00 0.00 H new ATOM 0 HB3 CYS A 54 48.554 -4.163 -12.238 1.00 0.00 H new ATOM 0 HG CYS A 54 50.723 -3.829 -13.642 1.00 0.00 H new ATOM 809 N GLN A 55 48.301 -0.205 -12.033 1.00 0.00 N ATOM 810 CA GLN A 55 48.085 0.720 -13.118 1.00 0.00 C ATOM 811 C GLN A 55 49.197 0.542 -14.133 1.00 0.00 C ATOM 812 O GLN A 55 50.368 0.741 -13.807 1.00 0.00 O ATOM 813 CB GLN A 55 48.043 2.160 -12.609 1.00 0.00 C ATOM 814 CG GLN A 55 47.779 3.185 -13.701 1.00 0.00 C ATOM 815 CD GLN A 55 47.652 4.597 -13.162 1.00 0.00 C ATOM 816 OE1 GLN A 55 46.932 5.426 -13.720 1.00 0.00 O ATOM 817 NE2 GLN A 55 48.349 4.882 -12.073 1.00 0.00 N ATOM 0 H GLN A 55 48.591 0.226 -11.156 1.00 0.00 H new ATOM 0 HA GLN A 55 47.122 0.513 -13.586 1.00 0.00 H new ATOM 0 HB2 GLN A 55 47.268 2.245 -11.848 1.00 0.00 H new ATOM 0 HB3 GLN A 55 48.991 2.393 -12.125 1.00 0.00 H new ATOM 0 HG2 GLN A 55 48.589 3.150 -14.429 1.00 0.00 H new ATOM 0 HG3 GLN A 55 46.864 2.919 -14.230 1.00 0.00 H new ATOM 0 HE21 GLN A 55 48.934 4.167 -11.640 1.00 0.00 H new ATOM 0 HE22 GLN A 55 48.301 5.816 -11.667 1.00 0.00 H new ATOM 826 N HIS A 56 48.811 0.109 -15.332 1.00 0.00 N ATOM 827 CA HIS A 56 49.728 -0.126 -16.445 1.00 0.00 C ATOM 828 C HIS A 56 50.268 -1.553 -16.395 1.00 0.00 C ATOM 829 O HIS A 56 51.314 -1.823 -15.800 1.00 0.00 O ATOM 830 CB HIS A 56 50.873 0.908 -16.485 1.00 0.00 C ATOM 831 CG HIS A 56 51.838 0.733 -17.618 1.00 0.00 C ATOM 832 ND1 HIS A 56 51.789 1.488 -18.767 1.00 0.00 N ATOM 833 CD2 HIS A 56 52.885 -0.113 -17.771 1.00 0.00 C ATOM 834 CE1 HIS A 56 52.757 1.112 -19.579 1.00 0.00 C ATOM 835 NE2 HIS A 56 53.438 0.140 -19.001 1.00 0.00 N ATOM 0 H HIS A 56 47.837 -0.091 -15.561 1.00 0.00 H new ATOM 0 HA HIS A 56 49.165 -0.001 -17.370 1.00 0.00 H new ATOM 0 HB2 HIS A 56 50.440 1.906 -16.546 1.00 0.00 H new ATOM 0 HB3 HIS A 56 51.424 0.856 -15.546 1.00 0.00 H new ATOM 0 HD2 HIS A 56 53.222 -0.850 -17.057 1.00 0.00 H new ATOM 0 HE1 HIS A 56 52.959 1.529 -20.554 1.00 0.00 H new ATOM 0 HE2 HIS A 56 54.242 -0.343 -19.402 1.00 0.00 H new ATOM 844 N GLY A 57 49.506 -2.467 -16.987 1.00 0.00 N ATOM 845 CA GLY A 57 49.968 -3.825 -17.183 1.00 0.00 C ATOM 846 C GLY A 57 49.925 -4.683 -15.932 1.00 0.00 C ATOM 847 O GLY A 57 50.899 -4.706 -15.175 1.00 0.00 O ATOM 0 H GLY A 57 48.565 -2.286 -17.338 1.00 0.00 H new ATOM 0 HA2 GLY A 57 49.359 -4.296 -17.954 1.00 0.00 H new ATOM 0 HA3 GLY A 57 50.992 -3.798 -17.557 1.00 0.00 H new ATOM 851 N HIS A 58 48.765 -5.337 -15.709 1.00 0.00 N ATOM 852 CA HIS A 58 48.602 -6.466 -14.760 1.00 0.00 C ATOM 853 C HIS A 58 47.158 -6.605 -14.300 1.00 0.00 C ATOM 854 O HIS A 58 46.441 -7.509 -14.728 1.00 0.00 O ATOM 855 CB HIS A 58 49.481 -6.366 -13.506 1.00 0.00 C ATOM 856 CG HIS A 58 50.784 -7.090 -13.626 1.00 0.00 C ATOM 857 ND1 HIS A 58 52.007 -6.471 -13.430 1.00 0.00 N ATOM 858 CD2 HIS A 58 51.056 -8.380 -13.937 1.00 0.00 C ATOM 859 CE1 HIS A 58 52.967 -7.362 -13.632 1.00 0.00 C ATOM 860 NE2 HIS A 58 52.418 -8.519 -13.932 1.00 0.00 N ATOM 0 H HIS A 58 47.899 -5.093 -16.190 1.00 0.00 H new ATOM 0 HA HIS A 58 48.918 -7.339 -15.330 1.00 0.00 H new ATOM 0 HB2 HIS A 58 49.678 -5.315 -13.294 1.00 0.00 H new ATOM 0 HB3 HIS A 58 48.930 -6.766 -12.654 1.00 0.00 H new ATOM 0 HD2 HIS A 58 50.334 -9.154 -14.149 1.00 0.00 H new ATOM 0 HE1 HIS A 58 54.027 -7.169 -13.562 1.00 0.00 H new ATOM 0 HE2 HIS A 58 52.926 -9.381 -14.129 1.00 0.00 H new ATOM 868 N GLY A 59 46.740 -5.692 -13.440 1.00 0.00 N ATOM 869 CA GLY A 59 45.490 -5.850 -12.726 1.00 0.00 C ATOM 870 C GLY A 59 45.739 -5.867 -11.231 1.00 0.00 C ATOM 871 O GLY A 59 46.770 -5.367 -10.784 1.00 0.00 O ATOM 0 H GLY A 59 47.249 -4.836 -13.221 1.00 0.00 H new ATOM 0 HA2 GLY A 59 44.812 -5.035 -12.980 1.00 0.00 H new ATOM 0 HA3 GLY A 59 45.003 -6.776 -13.031 1.00 0.00 H new ATOM 875 N LEU A 60 44.833 -6.449 -10.459 1.00 0.00 N ATOM 876 CA LEU A 60 45.001 -6.495 -9.005 1.00 0.00 C ATOM 877 C LEU A 60 46.227 -7.320 -8.619 1.00 0.00 C ATOM 878 O LEU A 60 46.421 -8.437 -9.102 1.00 0.00 O ATOM 879 CB LEU A 60 43.759 -7.054 -8.303 1.00 0.00 C ATOM 880 CG LEU A 60 42.587 -6.077 -8.162 1.00 0.00 C ATOM 881 CD1 LEU A 60 41.818 -5.949 -9.466 1.00 0.00 C ATOM 882 CD2 LEU A 60 41.667 -6.512 -7.032 1.00 0.00 C ATOM 0 H LEU A 60 43.982 -6.892 -10.805 1.00 0.00 H new ATOM 0 HA LEU A 60 45.145 -5.467 -8.673 1.00 0.00 H new ATOM 0 HB2 LEU A 60 43.415 -7.930 -8.853 1.00 0.00 H new ATOM 0 HB3 LEU A 60 44.047 -7.395 -7.309 1.00 0.00 H new ATOM 0 HG LEU A 60 42.992 -5.095 -7.919 1.00 0.00 H new ATOM 0 HD11 LEU A 60 40.993 -5.249 -9.335 1.00 0.00 H new ATOM 0 HD12 LEU A 60 42.484 -5.582 -10.247 1.00 0.00 H new ATOM 0 HD13 LEU A 60 41.425 -6.924 -9.754 1.00 0.00 H new ATOM 0 HD21 LEU A 60 40.840 -5.808 -6.945 1.00 0.00 H new ATOM 0 HD22 LEU A 60 41.276 -7.507 -7.244 1.00 0.00 H new ATOM 0 HD23 LEU A 60 42.225 -6.533 -6.096 1.00 0.00 H new ATOM 894 N ILE A 61 47.055 -6.751 -7.757 1.00 0.00 N ATOM 895 CA ILE A 61 48.265 -7.413 -7.295 1.00 0.00 C ATOM 896 C ILE A 61 48.101 -7.843 -5.846 1.00 0.00 C ATOM 897 O ILE A 61 47.528 -7.107 -5.039 1.00 0.00 O ATOM 898 CB ILE A 61 49.499 -6.483 -7.424 1.00 0.00 C ATOM 899 CG1 ILE A 61 49.717 -6.082 -8.886 1.00 0.00 C ATOM 900 CG2 ILE A 61 50.754 -7.148 -6.862 1.00 0.00 C ATOM 901 CD1 ILE A 61 49.962 -7.259 -9.811 1.00 0.00 C ATOM 0 H ILE A 61 46.909 -5.823 -7.360 1.00 0.00 H new ATOM 0 HA ILE A 61 48.428 -8.290 -7.922 1.00 0.00 H new ATOM 0 HB ILE A 61 49.304 -5.584 -6.839 1.00 0.00 H new ATOM 0 HG12 ILE A 61 48.844 -5.531 -9.237 1.00 0.00 H new ATOM 0 HG13 ILE A 61 50.567 -5.402 -8.944 1.00 0.00 H new ATOM 0 HG21 ILE A 61 51.602 -6.471 -6.967 1.00 0.00 H new ATOM 0 HG22 ILE A 61 50.602 -7.379 -5.808 1.00 0.00 H new ATOM 0 HG23 ILE A 61 50.954 -8.069 -7.410 1.00 0.00 H new ATOM 0 HD11 ILE A 61 50.108 -6.898 -10.829 1.00 0.00 H new ATOM 0 HD12 ILE A 61 50.852 -7.798 -9.486 1.00 0.00 H new ATOM 0 HD13 ILE A 61 49.102 -7.929 -9.783 1.00 0.00 H new ATOM 913 N SER A 62 48.567 -9.045 -5.525 1.00 0.00 N ATOM 914 CA SER A 62 48.544 -9.537 -4.159 1.00 0.00 C ATOM 915 C SER A 62 49.279 -8.568 -3.233 1.00 0.00 C ATOM 916 O SER A 62 50.434 -8.211 -3.475 1.00 0.00 O ATOM 917 CB SER A 62 49.156 -10.937 -4.097 1.00 0.00 C ATOM 918 OG SER A 62 50.275 -11.045 -4.961 1.00 0.00 O ATOM 0 H SER A 62 48.967 -9.698 -6.199 1.00 0.00 H new ATOM 0 HA SER A 62 47.510 -9.603 -3.820 1.00 0.00 H new ATOM 0 HB2 SER A 62 49.460 -11.159 -3.074 1.00 0.00 H new ATOM 0 HB3 SER A 62 48.406 -11.678 -4.375 1.00 0.00 H new ATOM 0 HG SER A 62 50.649 -11.949 -4.901 1.00 0.00 H new ATOM 924 N LYS A 63 48.590 -8.142 -2.182 1.00 0.00 N ATOM 925 CA LYS A 63 49.073 -7.089 -1.292 1.00 0.00 C ATOM 926 C LYS A 63 50.429 -7.430 -0.666 1.00 0.00 C ATOM 927 O LYS A 63 51.223 -6.542 -0.366 1.00 0.00 O ATOM 928 CB LYS A 63 48.033 -6.839 -0.201 1.00 0.00 C ATOM 929 CG LYS A 63 48.306 -5.611 0.649 1.00 0.00 C ATOM 930 CD LYS A 63 47.210 -5.365 1.681 1.00 0.00 C ATOM 931 CE LYS A 63 45.900 -4.890 1.054 1.00 0.00 C ATOM 932 NZ LYS A 63 45.175 -5.967 0.322 1.00 0.00 N ATOM 0 H LYS A 63 47.678 -8.517 -1.920 1.00 0.00 H new ATOM 0 HA LYS A 63 49.219 -6.187 -1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 63 47.053 -6.735 -0.666 1.00 0.00 H new ATOM 0 HB3 LYS A 63 47.986 -7.713 0.448 1.00 0.00 H new ATOM 0 HG2 LYS A 63 49.262 -5.730 1.159 1.00 0.00 H new ATOM 0 HG3 LYS A 63 48.396 -4.738 0.003 1.00 0.00 H new ATOM 0 HD2 LYS A 63 47.028 -6.285 2.237 1.00 0.00 H new ATOM 0 HD3 LYS A 63 47.554 -4.621 2.399 1.00 0.00 H new ATOM 0 HE2 LYS A 63 45.253 -4.493 1.836 1.00 0.00 H new ATOM 0 HE3 LYS A 63 46.110 -4.070 0.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 44.156 -5.893 0.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 45.341 -5.865 -0.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 45.521 -6.895 0.638 1.00 0.00 H new ATOM 946 N LYS A 64 50.693 -8.715 -0.484 1.00 0.00 N ATOM 947 CA LYS A 64 51.944 -9.156 0.127 1.00 0.00 C ATOM 948 C LYS A 64 53.075 -9.229 -0.901 1.00 0.00 C ATOM 949 O LYS A 64 54.241 -9.393 -0.549 1.00 0.00 O ATOM 950 CB LYS A 64 51.743 -10.511 0.810 1.00 0.00 C ATOM 951 CG LYS A 64 51.061 -11.544 -0.070 1.00 0.00 C ATOM 952 CD LYS A 64 50.729 -12.804 0.710 1.00 0.00 C ATOM 953 CE LYS A 64 49.902 -13.766 -0.125 1.00 0.00 C ATOM 954 NZ LYS A 64 49.536 -14.987 0.635 1.00 0.00 N ATOM 0 H LYS A 64 50.062 -9.471 -0.749 1.00 0.00 H new ATOM 0 HA LYS A 64 52.234 -8.421 0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 64 52.713 -10.897 1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 64 51.150 -10.368 1.713 1.00 0.00 H new ATOM 0 HG2 LYS A 64 50.147 -11.122 -0.488 1.00 0.00 H new ATOM 0 HG3 LYS A 64 51.710 -11.794 -0.909 1.00 0.00 H new ATOM 0 HD2 LYS A 64 51.651 -13.293 1.026 1.00 0.00 H new ATOM 0 HD3 LYS A 64 50.181 -12.541 1.615 1.00 0.00 H new ATOM 0 HE2 LYS A 64 48.996 -13.265 -0.465 1.00 0.00 H new ATOM 0 HE3 LYS A 64 50.463 -14.048 -1.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 48.972 -15.617 0.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 50.400 -15.480 0.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 48.978 -14.721 1.472 1.00 0.00 H new ATOM 968 N ARG A 65 52.726 -9.085 -2.173 1.00 0.00 N ATOM 969 CA ARG A 65 53.706 -9.124 -3.254 1.00 0.00 C ATOM 970 C ARG A 65 54.101 -7.705 -3.663 1.00 0.00 C ATOM 971 O ARG A 65 55.113 -7.496 -4.335 1.00 0.00 O ATOM 972 CB ARG A 65 53.127 -9.893 -4.449 1.00 0.00 C ATOM 973 CG ARG A 65 54.011 -9.897 -5.686 1.00 0.00 C ATOM 974 CD ARG A 65 53.389 -10.707 -6.813 1.00 0.00 C ATOM 975 NE ARG A 65 53.358 -12.135 -6.506 1.00 0.00 N ATOM 976 CZ ARG A 65 52.454 -12.988 -6.987 1.00 0.00 C ATOM 977 NH1 ARG A 65 51.477 -12.556 -7.776 1.00 0.00 N ATOM 978 NH2 ARG A 65 52.527 -14.274 -6.670 1.00 0.00 N ATOM 0 H ARG A 65 51.766 -8.939 -2.484 1.00 0.00 H new ATOM 0 HA ARG A 65 54.602 -9.639 -2.907 1.00 0.00 H new ATOM 0 HB2 ARG A 65 52.943 -10.924 -4.146 1.00 0.00 H new ATOM 0 HB3 ARG A 65 52.161 -9.460 -4.710 1.00 0.00 H new ATOM 0 HG2 ARG A 65 54.175 -8.873 -6.020 1.00 0.00 H new ATOM 0 HG3 ARG A 65 54.988 -10.311 -5.435 1.00 0.00 H new ATOM 0 HD2 ARG A 65 52.375 -10.353 -6.997 1.00 0.00 H new ATOM 0 HD3 ARG A 65 53.954 -10.545 -7.731 1.00 0.00 H new ATOM 0 HE ARG A 65 54.076 -12.504 -5.882 1.00 0.00 H new ATOM 0 HH11 ARG A 65 51.416 -11.567 -8.017 1.00 0.00 H new ATOM 0 HH12 ARG A 65 50.788 -13.213 -8.141 1.00 0.00 H new ATOM 0 HH21 ARG A 65 53.273 -14.607 -6.060 1.00 0.00 H new ATOM 0 HH22 ARG A 65 51.837 -14.930 -7.036 1.00 0.00 H new ATOM 992 N VAL A 66 53.298 -6.736 -3.230 1.00 0.00 N ATOM 993 CA VAL A 66 53.513 -5.330 -3.559 1.00 0.00 C ATOM 994 C VAL A 66 54.902 -4.857 -3.134 1.00 0.00 C ATOM 995 O VAL A 66 55.384 -5.201 -2.051 1.00 0.00 O ATOM 996 CB VAL A 66 52.444 -4.440 -2.884 1.00 0.00 C ATOM 997 CG1 VAL A 66 52.688 -2.968 -3.178 1.00 0.00 C ATOM 998 CG2 VAL A 66 51.049 -4.848 -3.333 1.00 0.00 C ATOM 0 H VAL A 66 52.481 -6.903 -2.642 1.00 0.00 H new ATOM 0 HA VAL A 66 53.432 -5.240 -4.642 1.00 0.00 H new ATOM 0 HB VAL A 66 52.520 -4.585 -1.806 1.00 0.00 H new ATOM 0 HG11 VAL A 66 51.920 -2.367 -2.690 1.00 0.00 H new ATOM 0 HG12 VAL A 66 53.669 -2.679 -2.801 1.00 0.00 H new ATOM 0 HG13 VAL A 66 52.650 -2.801 -4.254 1.00 0.00 H new ATOM 0 HG21 VAL A 66 50.310 -4.211 -2.848 1.00 0.00 H new ATOM 0 HG22 VAL A 66 50.968 -4.739 -4.415 1.00 0.00 H new ATOM 0 HG23 VAL A 66 50.868 -5.887 -3.059 1.00 0.00 H new ATOM 1008 N GLU A 67 55.541 -4.081 -4.000 1.00 0.00 N ATOM 1009 CA GLU A 67 56.842 -3.504 -3.711 1.00 0.00 C ATOM 1010 C GLU A 67 56.665 -2.120 -3.095 1.00 0.00 C ATOM 1011 O GLU A 67 56.151 -1.204 -3.737 1.00 0.00 O ATOM 1012 CB GLU A 67 57.680 -3.421 -4.992 1.00 0.00 C ATOM 1013 CG GLU A 67 59.052 -2.794 -4.793 1.00 0.00 C ATOM 1014 CD GLU A 67 59.890 -2.804 -6.056 1.00 0.00 C ATOM 1015 OE1 GLU A 67 59.788 -1.854 -6.858 1.00 0.00 O ATOM 1016 OE2 GLU A 67 60.666 -3.766 -6.249 1.00 0.00 O ATOM 0 H GLU A 67 55.171 -3.836 -4.919 1.00 0.00 H new ATOM 0 HA GLU A 67 57.367 -4.141 -2.999 1.00 0.00 H new ATOM 0 HB2 GLU A 67 57.806 -4.425 -5.398 1.00 0.00 H new ATOM 0 HB3 GLU A 67 57.132 -2.843 -5.736 1.00 0.00 H new ATOM 0 HG2 GLU A 67 58.931 -1.766 -4.451 1.00 0.00 H new ATOM 0 HG3 GLU A 67 59.582 -3.332 -4.006 1.00 0.00 H new ATOM 1023 N PHE A 68 57.063 -1.984 -1.840 1.00 0.00 N ATOM 1024 CA PHE A 68 56.941 -0.718 -1.135 1.00 0.00 C ATOM 1025 C PHE A 68 58.278 0.011 -1.108 1.00 0.00 C ATOM 1026 O PHE A 68 59.244 -0.463 -0.510 1.00 0.00 O ATOM 1027 CB PHE A 68 56.443 -0.943 0.295 1.00 0.00 C ATOM 1028 CG PHE A 68 55.059 -1.518 0.373 1.00 0.00 C ATOM 1029 CD1 PHE A 68 53.949 -0.695 0.265 1.00 0.00 C ATOM 1030 CD2 PHE A 68 54.865 -2.878 0.552 1.00 0.00 C ATOM 1031 CE1 PHE A 68 52.673 -1.216 0.336 1.00 0.00 C ATOM 1032 CE2 PHE A 68 53.591 -3.406 0.624 1.00 0.00 C ATOM 1033 CZ PHE A 68 52.493 -2.574 0.514 1.00 0.00 C ATOM 0 H PHE A 68 57.474 -2.737 -1.288 1.00 0.00 H new ATOM 0 HA PHE A 68 56.215 -0.103 -1.668 1.00 0.00 H new ATOM 0 HB2 PHE A 68 57.133 -1.612 0.809 1.00 0.00 H new ATOM 0 HB3 PHE A 68 56.462 0.007 0.830 1.00 0.00 H new ATOM 0 HD1 PHE A 68 54.084 0.367 0.124 1.00 0.00 H new ATOM 0 HD2 PHE A 68 55.720 -3.533 0.636 1.00 0.00 H new ATOM 0 HE1 PHE A 68 51.817 -0.563 0.253 1.00 0.00 H new ATOM 0 HE2 PHE A 68 53.453 -4.468 0.766 1.00 0.00 H new ATOM 0 HZ PHE A 68 51.496 -2.985 0.567 1.00 0.00 H new ATOM 1043 N VAL A 69 58.335 1.151 -1.776 1.00 0.00 N ATOM 1044 CA VAL A 69 59.536 1.970 -1.781 1.00 0.00 C ATOM 1045 C VAL A 69 59.272 3.293 -1.073 1.00 0.00 C ATOM 1046 O VAL A 69 58.136 3.757 -1.019 1.00 0.00 O ATOM 1047 CB VAL A 69 60.043 2.246 -3.214 1.00 0.00 C ATOM 1048 CG1 VAL A 69 60.360 0.945 -3.935 1.00 0.00 C ATOM 1049 CG2 VAL A 69 59.030 3.063 -4.004 1.00 0.00 C ATOM 0 H VAL A 69 57.562 1.531 -2.323 1.00 0.00 H new ATOM 0 HA VAL A 69 60.309 1.413 -1.252 1.00 0.00 H new ATOM 0 HB VAL A 69 60.961 2.828 -3.137 1.00 0.00 H new ATOM 0 HG11 VAL A 69 60.715 1.164 -4.942 1.00 0.00 H new ATOM 0 HG12 VAL A 69 61.132 0.404 -3.388 1.00 0.00 H new ATOM 0 HG13 VAL A 69 59.460 0.333 -3.993 1.00 0.00 H new ATOM 0 HG21 VAL A 69 59.412 3.243 -5.009 1.00 0.00 H new ATOM 0 HG22 VAL A 69 58.090 2.515 -4.066 1.00 0.00 H new ATOM 0 HG23 VAL A 69 58.862 4.017 -3.504 1.00 0.00 H new ATOM 1059 N LEU A 70 60.317 3.892 -0.525 1.00 0.00 N ATOM 1060 CA LEU A 70 60.180 5.167 0.165 1.00 0.00 C ATOM 1061 C LEU A 70 60.017 6.296 -0.847 1.00 0.00 C ATOM 1062 O LEU A 70 60.585 6.247 -1.939 1.00 0.00 O ATOM 1063 CB LEU A 70 61.385 5.441 1.082 1.00 0.00 C ATOM 1064 CG LEU A 70 62.738 5.649 0.383 1.00 0.00 C ATOM 1065 CD1 LEU A 70 63.728 6.292 1.339 1.00 0.00 C ATOM 1066 CD2 LEU A 70 63.301 4.329 -0.132 1.00 0.00 C ATOM 0 H LEU A 70 61.266 3.519 -0.544 1.00 0.00 H new ATOM 0 HA LEU A 70 59.289 5.117 0.791 1.00 0.00 H new ATOM 0 HB2 LEU A 70 61.167 6.328 1.677 1.00 0.00 H new ATOM 0 HB3 LEU A 70 61.483 4.607 1.777 1.00 0.00 H new ATOM 0 HG LEU A 70 62.577 6.309 -0.469 1.00 0.00 H new ATOM 0 HD11 LEU A 70 64.683 6.434 0.833 1.00 0.00 H new ATOM 0 HD12 LEU A 70 63.343 7.258 1.666 1.00 0.00 H new ATOM 0 HD13 LEU A 70 63.870 5.646 2.205 1.00 0.00 H new ATOM 0 HD21 LEU A 70 64.258 4.508 -0.622 1.00 0.00 H new ATOM 0 HD22 LEU A 70 63.443 3.643 0.703 1.00 0.00 H new ATOM 0 HD23 LEU A 70 62.604 3.890 -0.847 1.00 0.00 H new ATOM 1078 N ALA A 71 59.222 7.292 -0.491 1.00 0.00 N ATOM 1079 CA ALA A 71 59.015 8.444 -1.353 1.00 0.00 C ATOM 1080 C ALA A 71 60.120 9.471 -1.147 1.00 0.00 C ATOM 1081 O ALA A 71 59.977 10.328 -0.250 1.00 0.00 O ATOM 1082 CB ALA A 71 57.650 9.065 -1.087 1.00 0.00 C ATOM 1083 OXT ALA A 71 61.134 9.406 -1.871 1.00 0.00 O ATOM 0 H ALA A 71 58.709 7.326 0.390 1.00 0.00 H new ATOM 0 HA ALA A 71 59.047 8.111 -2.390 1.00 0.00 H new ATOM 0 HB1 ALA A 71 57.509 9.927 -1.740 1.00 0.00 H new ATOM 0 HB2 ALA A 71 56.871 8.329 -1.284 1.00 0.00 H new ATOM 0 HB3 ALA A 71 57.592 9.385 -0.047 1.00 0.00 H new