USER MOD reduce.3.24.130724 H: found=0, std=0, add=463, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 461 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 30 HIS HD1 : A 30 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 37 SER OG : rot -150:sc= -0.022 USER MOD Set 1.2: A 56 TYR OH : rot 15:sc= -0.333 USER MOD Single : A 1 GLY N :NH3+ -174:sc= 0 (180deg=-0.0295) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0593 USER MOD Single : A 5 SER OG : rot 180:sc= 0.00181 USER MOD Single : A 6 SER OG : rot 35:sc= 1.15 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc=-0.00521 X(o=-0.0052,f=0) USER MOD Single : A 46 GLN :FLIP amide:sc= -2.36! C(o=-3.6!,f=-2.4!) USER MOD Single : A 47 HIS : no HD1:sc= -0.203 K(o=-0.2,f=-1.9) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot -55:sc= 0.74 USER MOD Single : A 67 SER OG : rot -54:sc= 0.281 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.285 15.287 9.624 1.00 0.00 N ATOM 2 CA GLY A 1 -12.195 14.531 10.213 1.00 0.00 C ATOM 3 C GLY A 1 -12.519 13.057 10.349 1.00 0.00 C ATOM 4 O GLY A 1 -11.674 12.202 10.085 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.978 16.267 9.459 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.560 14.853 8.720 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.099 15.284 10.271 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.302 14.648 9.599 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.962 14.941 11.196 1.00 0.00 H new ATOM 8 N SER A 2 -13.746 12.758 10.764 1.00 0.00 N ATOM 9 CA SER A 2 -14.178 11.376 10.940 1.00 0.00 C ATOM 10 C SER A 2 -13.929 10.563 9.673 1.00 0.00 C ATOM 11 O SER A 2 -13.594 11.115 8.624 1.00 0.00 O ATOM 12 CB SER A 2 -15.662 11.327 11.308 1.00 0.00 C ATOM 13 OG SER A 2 -15.881 11.835 12.612 1.00 0.00 O ATOM 0 H SER A 2 -14.458 13.454 10.985 1.00 0.00 H new ATOM 0 HA SER A 2 -13.595 10.939 11.751 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.238 11.907 10.587 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.021 10.299 11.250 1.00 0.00 H new ATOM 0 HG SER A 2 -16.837 11.794 12.823 1.00 0.00 H new ATOM 19 N SER A 3 -14.095 9.249 9.778 1.00 0.00 N ATOM 20 CA SER A 3 -13.885 8.358 8.643 1.00 0.00 C ATOM 21 C SER A 3 -15.173 8.184 7.844 1.00 0.00 C ATOM 22 O SER A 3 -16.272 8.341 8.374 1.00 0.00 O ATOM 23 CB SER A 3 -13.381 6.996 9.123 1.00 0.00 C ATOM 24 OG SER A 3 -13.444 6.034 8.084 1.00 0.00 O ATOM 0 H SER A 3 -14.375 8.777 10.638 1.00 0.00 H new ATOM 0 HA SER A 3 -13.133 8.807 7.994 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.354 7.088 9.476 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.980 6.661 9.970 1.00 0.00 H new ATOM 0 HG SER A 3 -13.115 5.172 8.415 1.00 0.00 H new ATOM 30 N GLY A 4 -15.028 7.858 6.563 1.00 0.00 N ATOM 31 CA GLY A 4 -16.186 7.667 5.710 1.00 0.00 C ATOM 32 C GLY A 4 -16.409 6.212 5.351 1.00 0.00 C ATOM 33 O GLY A 4 -16.816 5.413 6.194 1.00 0.00 O ATOM 0 H GLY A 4 -14.129 7.723 6.101 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.072 8.053 6.214 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.060 8.248 4.796 1.00 0.00 H new ATOM 37 N SER A 5 -16.144 5.866 4.095 1.00 0.00 N ATOM 38 CA SER A 5 -16.323 4.497 3.625 1.00 0.00 C ATOM 39 C SER A 5 -14.981 3.863 3.275 1.00 0.00 C ATOM 40 O SER A 5 -13.941 4.520 3.321 1.00 0.00 O ATOM 41 CB SER A 5 -17.246 4.472 2.405 1.00 0.00 C ATOM 42 OG SER A 5 -17.837 3.195 2.239 1.00 0.00 O ATOM 0 H SER A 5 -15.805 6.515 3.385 1.00 0.00 H new ATOM 0 HA SER A 5 -16.779 3.919 4.429 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.026 5.225 2.519 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.680 4.733 1.511 1.00 0.00 H new ATOM 0 HG SER A 5 -18.423 3.206 1.454 1.00 0.00 H new ATOM 48 N SER A 6 -15.012 2.581 2.926 1.00 0.00 N ATOM 49 CA SER A 6 -13.798 1.855 2.573 1.00 0.00 C ATOM 50 C SER A 6 -13.518 1.962 1.077 1.00 0.00 C ATOM 51 O SER A 6 -14.148 1.286 0.265 1.00 0.00 O ATOM 52 CB SER A 6 -13.923 0.384 2.975 1.00 0.00 C ATOM 53 OG SER A 6 -14.935 -0.266 2.227 1.00 0.00 O ATOM 0 H SER A 6 -15.865 2.024 2.880 1.00 0.00 H new ATOM 0 HA SER A 6 -12.965 2.303 3.115 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.970 -0.121 2.818 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.150 0.313 4.039 1.00 0.00 H new ATOM 0 HG SER A 6 -14.952 0.095 1.316 1.00 0.00 H new ATOM 59 N GLY A 7 -12.565 2.818 0.720 1.00 0.00 N ATOM 60 CA GLY A 7 -12.217 3.000 -0.677 1.00 0.00 C ATOM 61 C GLY A 7 -10.787 2.594 -0.976 1.00 0.00 C ATOM 62 O GLY A 7 -9.955 2.513 -0.071 1.00 0.00 O ATOM 0 H GLY A 7 -12.028 3.388 1.373 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.895 2.413 -1.297 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.359 4.045 -0.951 1.00 0.00 H new ATOM 66 N CYS A 8 -10.499 2.338 -2.247 1.00 0.00 N ATOM 67 CA CYS A 8 -9.161 1.937 -2.663 1.00 0.00 C ATOM 68 C CYS A 8 -8.345 3.146 -3.113 1.00 0.00 C ATOM 69 O CYS A 8 -8.855 4.030 -3.800 1.00 0.00 O ATOM 70 CB CYS A 8 -9.242 0.912 -3.797 1.00 0.00 C ATOM 71 SG CYS A 8 -7.621 0.347 -4.406 1.00 0.00 S ATOM 0 H CYS A 8 -11.175 2.401 -3.008 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.663 1.483 -1.806 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.810 0.048 -3.451 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.798 1.348 -4.627 1.00 0.00 H new ATOM 76 N GLY A 9 -7.075 3.176 -2.720 1.00 0.00 N ATOM 77 CA GLY A 9 -6.210 4.280 -3.092 1.00 0.00 C ATOM 78 C GLY A 9 -5.573 4.084 -4.453 1.00 0.00 C ATOM 79 O GLY A 9 -5.154 5.046 -5.095 1.00 0.00 O ATOM 0 H GLY A 9 -6.630 2.456 -2.151 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.787 5.205 -3.094 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.428 4.394 -2.341 1.00 0.00 H new ATOM 83 N GLY A 10 -5.497 2.832 -4.895 1.00 0.00 N ATOM 84 CA GLY A 10 -4.903 2.535 -6.185 1.00 0.00 C ATOM 85 C GLY A 10 -5.858 2.787 -7.335 1.00 0.00 C ATOM 86 O GLY A 10 -5.587 3.611 -8.209 1.00 0.00 O ATOM 0 H GLY A 10 -5.836 2.018 -4.382 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.009 3.144 -6.319 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.584 1.493 -6.203 1.00 0.00 H new ATOM 90 N CYS A 11 -6.979 2.073 -7.337 1.00 0.00 N ATOM 91 CA CYS A 11 -7.978 2.221 -8.389 1.00 0.00 C ATOM 92 C CYS A 11 -9.065 3.208 -7.973 1.00 0.00 C ATOM 93 O CYS A 11 -9.414 4.116 -8.725 1.00 0.00 O ATOM 94 CB CYS A 11 -8.605 0.865 -8.720 1.00 0.00 C ATOM 95 SG CYS A 11 -9.306 -0.001 -7.279 1.00 0.00 S ATOM 0 H CYS A 11 -7.218 1.386 -6.622 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.479 2.610 -9.277 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.391 1.011 -9.461 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.848 0.229 -9.180 1.00 0.00 H new ATOM 100 N GLY A 12 -9.595 3.023 -6.768 1.00 0.00 N ATOM 101 CA GLY A 12 -10.636 3.904 -6.272 1.00 0.00 C ATOM 102 C GLY A 12 -11.867 3.147 -5.815 1.00 0.00 C ATOM 103 O GLY A 12 -12.614 3.623 -4.961 1.00 0.00 O ATOM 0 H GLY A 12 -9.322 2.279 -6.126 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.245 4.491 -5.441 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.916 4.608 -7.056 1.00 0.00 H new ATOM 107 N GLU A 13 -12.079 1.965 -6.385 1.00 0.00 N ATOM 108 CA GLU A 13 -13.230 1.143 -6.032 1.00 0.00 C ATOM 109 C GLU A 13 -13.153 0.696 -4.575 1.00 0.00 C ATOM 110 O GLU A 13 -12.067 0.565 -4.011 1.00 0.00 O ATOM 111 CB GLU A 13 -13.312 -0.080 -6.948 1.00 0.00 C ATOM 112 CG GLU A 13 -13.416 0.270 -8.423 1.00 0.00 C ATOM 113 CD GLU A 13 -14.170 -0.778 -9.219 1.00 0.00 C ATOM 114 OE1 GLU A 13 -15.394 -0.913 -9.010 1.00 0.00 O ATOM 115 OE2 GLU A 13 -13.537 -1.461 -10.050 1.00 0.00 O ATOM 0 H GLU A 13 -11.469 1.556 -7.093 1.00 0.00 H new ATOM 0 HA GLU A 13 -14.128 1.746 -6.162 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.429 -0.700 -6.792 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -14.177 -0.679 -6.664 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -13.917 1.232 -8.530 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -12.414 0.384 -8.837 1.00 0.00 H new ATOM 122 N ASP A 14 -14.314 0.465 -3.971 1.00 0.00 N ATOM 123 CA ASP A 14 -14.379 0.033 -2.580 1.00 0.00 C ATOM 124 C ASP A 14 -13.620 -1.276 -2.381 1.00 0.00 C ATOM 125 O ASP A 14 -13.546 -2.106 -3.287 1.00 0.00 O ATOM 126 CB ASP A 14 -15.836 -0.137 -2.144 1.00 0.00 C ATOM 127 CG ASP A 14 -16.739 0.941 -2.711 1.00 0.00 C ATOM 128 OD1 ASP A 14 -16.838 2.019 -2.088 1.00 0.00 O ATOM 129 OD2 ASP A 14 -17.346 0.707 -3.776 1.00 0.00 O ATOM 0 H ASP A 14 -15.222 0.570 -4.423 1.00 0.00 H new ATOM 0 HA ASP A 14 -13.911 0.801 -1.965 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -16.196 -1.115 -2.464 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -15.891 -0.118 -1.056 1.00 0.00 H new ATOM 134 N VAL A 15 -13.058 -1.452 -1.190 1.00 0.00 N ATOM 135 CA VAL A 15 -12.304 -2.659 -0.872 1.00 0.00 C ATOM 136 C VAL A 15 -13.005 -3.477 0.208 1.00 0.00 C ATOM 137 O VAL A 15 -13.249 -2.988 1.311 1.00 0.00 O ATOM 138 CB VAL A 15 -10.878 -2.322 -0.399 1.00 0.00 C ATOM 139 CG1 VAL A 15 -10.107 -3.593 -0.076 1.00 0.00 C ATOM 140 CG2 VAL A 15 -10.149 -1.500 -1.451 1.00 0.00 C ATOM 0 H VAL A 15 -13.110 -0.774 -0.429 1.00 0.00 H new ATOM 0 HA VAL A 15 -12.246 -3.246 -1.789 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.947 -1.727 0.512 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -9.102 -3.334 0.256 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.621 -4.139 0.715 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -10.045 -4.217 -0.967 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.143 -1.271 -1.100 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.089 -2.068 -2.379 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.692 -0.572 -1.628 1.00 0.00 H new ATOM 150 N VAL A 16 -13.328 -4.724 -0.118 1.00 0.00 N ATOM 151 CA VAL A 16 -14.000 -5.611 0.823 1.00 0.00 C ATOM 152 C VAL A 16 -13.416 -7.018 0.766 1.00 0.00 C ATOM 153 O VAL A 16 -13.159 -7.552 -0.312 1.00 0.00 O ATOM 154 CB VAL A 16 -15.513 -5.684 0.544 1.00 0.00 C ATOM 155 CG1 VAL A 16 -16.196 -6.612 1.537 1.00 0.00 C ATOM 156 CG2 VAL A 16 -16.130 -4.294 0.590 1.00 0.00 C ATOM 0 H VAL A 16 -13.135 -5.143 -1.028 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.841 -5.195 1.818 1.00 0.00 H new ATOM 0 HB VAL A 16 -15.661 -6.090 -0.457 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -17.264 -6.650 1.324 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -15.772 -7.613 1.451 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -16.041 -6.239 2.549 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -17.199 -4.364 0.391 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -15.972 -3.858 1.577 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -15.661 -3.663 -0.164 1.00 0.00 H new ATOM 166 N GLY A 17 -13.208 -7.615 1.936 1.00 0.00 N ATOM 167 CA GLY A 17 -12.656 -8.956 1.997 1.00 0.00 C ATOM 168 C GLY A 17 -11.798 -9.174 3.228 1.00 0.00 C ATOM 169 O GLY A 17 -10.642 -8.753 3.270 1.00 0.00 O ATOM 0 H GLY A 17 -13.412 -7.194 2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -13.470 -9.681 1.992 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -12.059 -9.141 1.104 1.00 0.00 H new ATOM 173 N ASP A 18 -12.365 -9.832 4.233 1.00 0.00 N ATOM 174 CA ASP A 18 -11.645 -10.104 5.472 1.00 0.00 C ATOM 175 C ASP A 18 -10.302 -10.768 5.184 1.00 0.00 C ATOM 176 O ASP A 18 -10.241 -11.950 4.848 1.00 0.00 O ATOM 177 CB ASP A 18 -12.483 -10.997 6.388 1.00 0.00 C ATOM 178 CG ASP A 18 -12.485 -12.446 5.942 1.00 0.00 C ATOM 179 OD1 ASP A 18 -13.182 -12.762 4.954 1.00 0.00 O ATOM 180 OD2 ASP A 18 -11.789 -13.263 6.579 1.00 0.00 O ATOM 0 H ASP A 18 -13.321 -10.187 4.214 1.00 0.00 H new ATOM 0 HA ASP A 18 -11.461 -9.154 5.973 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -12.096 -10.934 7.405 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -13.508 -10.626 6.413 1.00 0.00 H new ATOM 185 N GLY A 19 -9.226 -9.998 5.318 1.00 0.00 N ATOM 186 CA GLY A 19 -7.899 -10.528 5.067 1.00 0.00 C ATOM 187 C GLY A 19 -7.291 -9.989 3.787 1.00 0.00 C ATOM 188 O GLY A 19 -6.085 -9.757 3.715 1.00 0.00 O ATOM 0 H GLY A 19 -9.250 -9.017 5.596 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.248 -10.282 5.906 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.950 -11.615 5.011 1.00 0.00 H new ATOM 192 N ALA A 20 -8.128 -9.792 2.774 1.00 0.00 N ATOM 193 CA ALA A 20 -7.667 -9.277 1.491 1.00 0.00 C ATOM 194 C ALA A 20 -7.223 -7.823 1.610 1.00 0.00 C ATOM 195 O ALA A 20 -6.054 -7.501 1.397 1.00 0.00 O ATOM 196 CB ALA A 20 -8.762 -9.412 0.443 1.00 0.00 C ATOM 0 H ALA A 20 -9.129 -9.981 2.817 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.806 -9.868 1.179 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.403 -9.023 -0.510 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.029 -10.463 0.329 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.639 -8.847 0.758 1.00 0.00 H new ATOM 202 N GLY A 21 -8.163 -6.948 1.952 1.00 0.00 N ATOM 203 CA GLY A 21 -7.848 -5.538 2.093 1.00 0.00 C ATOM 204 C GLY A 21 -6.451 -5.307 2.632 1.00 0.00 C ATOM 205 O GLY A 21 -6.083 -5.847 3.675 1.00 0.00 O ATOM 0 H GLY A 21 -9.137 -7.190 2.134 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.946 -5.048 1.124 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.573 -5.072 2.760 1.00 0.00 H new ATOM 209 N VAL A 22 -5.668 -4.503 1.919 1.00 0.00 N ATOM 210 CA VAL A 22 -4.303 -4.202 2.332 1.00 0.00 C ATOM 211 C VAL A 22 -4.185 -2.769 2.840 1.00 0.00 C ATOM 212 O VAL A 22 -4.207 -1.818 2.059 1.00 0.00 O ATOM 213 CB VAL A 22 -3.308 -4.407 1.174 1.00 0.00 C ATOM 214 CG1 VAL A 22 -1.901 -4.018 1.603 1.00 0.00 C ATOM 215 CG2 VAL A 22 -3.347 -5.849 0.688 1.00 0.00 C ATOM 0 H VAL A 22 -5.956 -4.049 1.052 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.058 -4.892 3.139 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.601 -3.760 0.347 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.212 -4.170 0.772 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -1.888 -2.969 1.899 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.594 -4.636 2.446 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.638 -5.976 -0.130 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.079 -6.516 1.507 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.351 -6.088 0.338 1.00 0.00 H new ATOM 225 N VAL A 23 -4.060 -2.622 4.155 1.00 0.00 N ATOM 226 CA VAL A 23 -3.938 -1.305 4.769 1.00 0.00 C ATOM 227 C VAL A 23 -2.475 -0.892 4.895 1.00 0.00 C ATOM 228 O VAL A 23 -1.718 -1.480 5.667 1.00 0.00 O ATOM 229 CB VAL A 23 -4.591 -1.272 6.163 1.00 0.00 C ATOM 230 CG1 VAL A 23 -4.420 0.098 6.801 1.00 0.00 C ATOM 231 CG2 VAL A 23 -6.063 -1.646 6.070 1.00 0.00 C ATOM 0 H VAL A 23 -4.041 -3.399 4.816 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.457 -0.602 4.117 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.092 -2.006 6.796 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.888 0.102 7.785 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.358 0.322 6.903 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.891 0.854 6.172 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.509 -1.618 7.064 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.578 -0.938 5.421 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.158 -2.651 5.658 1.00 0.00 H new ATOM 241 N ALA A 24 -2.085 0.124 4.132 1.00 0.00 N ATOM 242 CA ALA A 24 -0.714 0.618 4.161 1.00 0.00 C ATOM 243 C ALA A 24 -0.671 2.129 3.962 1.00 0.00 C ATOM 244 O ALA A 24 -1.412 2.680 3.146 1.00 0.00 O ATOM 245 CB ALA A 24 0.121 -0.081 3.097 1.00 0.00 C ATOM 0 H ALA A 24 -2.699 0.621 3.487 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.294 0.395 5.142 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.143 0.297 3.130 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.125 -1.155 3.285 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.307 0.113 2.113 1.00 0.00 H new ATOM 251 N LEU A 25 0.200 2.795 4.712 1.00 0.00 N ATOM 252 CA LEU A 25 0.340 4.244 4.618 1.00 0.00 C ATOM 253 C LEU A 25 -0.988 4.938 4.905 1.00 0.00 C ATOM 254 O LEU A 25 -1.364 5.889 4.219 1.00 0.00 O ATOM 255 CB LEU A 25 0.845 4.639 3.229 1.00 0.00 C ATOM 256 CG LEU A 25 2.108 3.924 2.746 1.00 0.00 C ATOM 257 CD1 LEU A 25 2.240 4.038 1.235 1.00 0.00 C ATOM 258 CD2 LEU A 25 3.339 4.492 3.436 1.00 0.00 C ATOM 0 H LEU A 25 0.820 2.355 5.392 1.00 0.00 H new ATOM 0 HA LEU A 25 1.066 4.564 5.366 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.048 4.454 2.508 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.035 5.712 3.225 1.00 0.00 H new ATOM 0 HG LEU A 25 2.027 2.868 3.004 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.144 3.524 0.909 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.372 3.583 0.759 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.299 5.089 0.953 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.228 3.971 3.080 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.425 5.555 3.209 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.247 4.357 4.514 1.00 0.00 H new ATOM 270 N ASP A 26 -1.692 4.459 5.925 1.00 0.00 N ATOM 271 CA ASP A 26 -2.976 5.036 6.305 1.00 0.00 C ATOM 272 C ASP A 26 -3.948 5.020 5.130 1.00 0.00 C ATOM 273 O ASP A 26 -4.796 5.904 5.001 1.00 0.00 O ATOM 274 CB ASP A 26 -2.787 6.468 6.808 1.00 0.00 C ATOM 275 CG ASP A 26 -2.587 6.533 8.309 1.00 0.00 C ATOM 276 OD1 ASP A 26 -3.475 6.056 9.048 1.00 0.00 O ATOM 277 OD2 ASP A 26 -1.543 7.060 8.746 1.00 0.00 O ATOM 0 H ASP A 26 -1.395 3.673 6.503 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.395 4.430 7.108 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.926 6.914 6.310 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.658 7.064 6.534 1.00 0.00 H new ATOM 282 N ARG A 27 -3.819 4.011 4.275 1.00 0.00 N ATOM 283 CA ARG A 27 -4.685 3.881 3.109 1.00 0.00 C ATOM 284 C ARG A 27 -5.083 2.425 2.887 1.00 0.00 C ATOM 285 O ARG A 27 -4.641 1.532 3.609 1.00 0.00 O ATOM 286 CB ARG A 27 -3.983 4.425 1.863 1.00 0.00 C ATOM 287 CG ARG A 27 -4.171 5.920 1.662 1.00 0.00 C ATOM 288 CD ARG A 27 -5.429 6.221 0.863 1.00 0.00 C ATOM 289 NE ARG A 27 -5.537 7.637 0.523 1.00 0.00 N ATOM 290 CZ ARG A 27 -5.001 8.174 -0.568 1.00 0.00 C ATOM 291 NH1 ARG A 27 -4.324 7.416 -1.420 1.00 0.00 N ATOM 292 NH2 ARG A 27 -5.142 9.471 -0.808 1.00 0.00 N ATOM 0 H ARG A 27 -3.123 3.271 4.368 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.589 4.463 3.292 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.917 4.208 1.933 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.359 3.899 0.986 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.228 6.414 2.632 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.304 6.331 1.145 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.428 5.628 -0.052 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.304 5.919 1.438 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.052 8.247 1.158 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.214 6.418 -1.239 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.914 7.831 -2.257 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.662 10.057 -0.155 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.730 9.882 -1.646 1.00 0.00 H new ATOM 306 N VAL A 28 -5.922 2.194 1.882 1.00 0.00 N ATOM 307 CA VAL A 28 -6.380 0.847 1.563 1.00 0.00 C ATOM 308 C VAL A 28 -6.255 0.562 0.071 1.00 0.00 C ATOM 309 O VAL A 28 -6.746 1.325 -0.761 1.00 0.00 O ATOM 310 CB VAL A 28 -7.844 0.635 1.994 1.00 0.00 C ATOM 311 CG1 VAL A 28 -8.312 -0.765 1.627 1.00 0.00 C ATOM 312 CG2 VAL A 28 -8.001 0.884 3.486 1.00 0.00 C ATOM 0 H VAL A 28 -6.298 2.922 1.275 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.742 0.157 2.116 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.469 1.352 1.461 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.348 -0.896 1.939 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.238 -0.902 0.548 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.686 -1.502 2.130 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.041 0.730 3.773 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -7.366 0.192 4.039 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.709 1.909 3.717 1.00 0.00 H new ATOM 322 N PHE A 29 -5.594 -0.542 -0.262 1.00 0.00 N ATOM 323 CA PHE A 29 -5.403 -0.928 -1.655 1.00 0.00 C ATOM 324 C PHE A 29 -5.680 -2.416 -1.850 1.00 0.00 C ATOM 325 O PHE A 29 -5.325 -3.241 -1.007 1.00 0.00 O ATOM 326 CB PHE A 29 -3.979 -0.599 -2.107 1.00 0.00 C ATOM 327 CG PHE A 29 -3.533 0.783 -1.724 1.00 0.00 C ATOM 328 CD1 PHE A 29 -3.097 1.053 -0.437 1.00 0.00 C ATOM 329 CD2 PHE A 29 -3.550 1.812 -2.652 1.00 0.00 C ATOM 330 CE1 PHE A 29 -2.687 2.324 -0.082 1.00 0.00 C ATOM 331 CE2 PHE A 29 -3.140 3.085 -2.303 1.00 0.00 C ATOM 332 CZ PHE A 29 -2.707 3.341 -1.017 1.00 0.00 C ATOM 0 H PHE A 29 -5.182 -1.185 0.414 1.00 0.00 H new ATOM 0 HA PHE A 29 -6.109 -0.362 -2.263 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.292 -1.327 -1.675 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.916 -0.705 -3.190 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.077 0.261 0.297 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.887 1.617 -3.659 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.351 2.522 0.925 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.158 3.879 -3.035 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.385 4.335 -0.743 1.00 0.00 H new ATOM 342 N HIS A 30 -6.317 -2.753 -2.967 1.00 0.00 N ATOM 343 CA HIS A 30 -6.642 -4.141 -3.273 1.00 0.00 C ATOM 344 C HIS A 30 -5.379 -4.997 -3.317 1.00 0.00 C ATOM 345 O HIS A 30 -4.334 -4.557 -3.795 1.00 0.00 O ATOM 346 CB HIS A 30 -7.380 -4.231 -4.609 1.00 0.00 C ATOM 347 CG HIS A 30 -8.795 -3.746 -4.546 1.00 0.00 C ATOM 348 ND1 HIS A 30 -9.284 -2.745 -5.358 1.00 0.00 N ATOM 349 CD2 HIS A 30 -9.828 -4.131 -3.761 1.00 0.00 C ATOM 350 CE1 HIS A 30 -10.557 -2.534 -5.075 1.00 0.00 C ATOM 351 NE2 HIS A 30 -10.912 -3.362 -4.109 1.00 0.00 N ATOM 0 H HIS A 30 -6.618 -2.084 -3.675 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.290 -4.520 -2.483 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.838 -3.648 -5.354 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.375 -5.267 -4.949 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.805 -4.899 -3.002 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -11.198 -1.808 -5.552 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -11.840 -3.421 -3.690 1.00 0.00 H new ATOM 359 N VAL A 31 -5.484 -6.223 -2.814 1.00 0.00 N ATOM 360 CA VAL A 31 -4.352 -7.141 -2.795 1.00 0.00 C ATOM 361 C VAL A 31 -3.555 -7.057 -4.093 1.00 0.00 C ATOM 362 O VAL A 31 -2.349 -7.300 -4.110 1.00 0.00 O ATOM 363 CB VAL A 31 -4.812 -8.596 -2.582 1.00 0.00 C ATOM 364 CG1 VAL A 31 -5.440 -8.761 -1.207 1.00 0.00 C ATOM 365 CG2 VAL A 31 -5.784 -9.013 -3.675 1.00 0.00 C ATOM 0 H VAL A 31 -6.342 -6.603 -2.414 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.717 -6.843 -1.961 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.939 -9.247 -2.637 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.759 -9.795 -1.074 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.709 -8.506 -0.440 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.303 -8.101 -1.120 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -6.098 -10.043 -3.509 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.656 -8.360 -3.655 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.295 -8.935 -4.646 1.00 0.00 H new ATOM 375 N GLY A 32 -4.238 -6.711 -5.179 1.00 0.00 N ATOM 376 CA GLY A 32 -3.578 -6.600 -6.467 1.00 0.00 C ATOM 377 C GLY A 32 -3.038 -5.208 -6.724 1.00 0.00 C ATOM 378 O GLY A 32 -1.919 -5.048 -7.212 1.00 0.00 O ATOM 0 H GLY A 32 -5.237 -6.505 -5.190 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.760 -7.318 -6.515 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.282 -6.865 -7.256 1.00 0.00 H new ATOM 382 N CYS A 33 -3.834 -4.196 -6.395 1.00 0.00 N ATOM 383 CA CYS A 33 -3.431 -2.809 -6.595 1.00 0.00 C ATOM 384 C CYS A 33 -2.146 -2.501 -5.832 1.00 0.00 C ATOM 385 O CYS A 33 -1.233 -1.868 -6.362 1.00 0.00 O ATOM 386 CB CYS A 33 -4.545 -1.862 -6.143 1.00 0.00 C ATOM 387 SG CYS A 33 -5.998 -1.845 -7.243 1.00 0.00 S ATOM 0 H CYS A 33 -4.762 -4.311 -5.988 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.246 -2.660 -7.659 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.865 -2.147 -5.141 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.143 -0.851 -6.074 1.00 0.00 H new ATOM 392 N PHE A 34 -2.083 -2.953 -4.584 1.00 0.00 N ATOM 393 CA PHE A 34 -0.911 -2.725 -3.746 1.00 0.00 C ATOM 394 C PHE A 34 0.314 -3.429 -4.323 1.00 0.00 C ATOM 395 O PHE A 34 0.471 -4.641 -4.181 1.00 0.00 O ATOM 396 CB PHE A 34 -1.172 -3.217 -2.321 1.00 0.00 C ATOM 397 CG PHE A 34 -0.197 -2.680 -1.313 1.00 0.00 C ATOM 398 CD1 PHE A 34 -0.054 -1.315 -1.127 1.00 0.00 C ATOM 399 CD2 PHE A 34 0.578 -3.541 -0.553 1.00 0.00 C ATOM 400 CE1 PHE A 34 0.842 -0.818 -0.200 1.00 0.00 C ATOM 401 CE2 PHE A 34 1.475 -3.050 0.376 1.00 0.00 C ATOM 402 CZ PHE A 34 1.609 -1.686 0.552 1.00 0.00 C ATOM 0 H PHE A 34 -2.830 -3.479 -4.130 1.00 0.00 H new ATOM 0 HA PHE A 34 -0.715 -1.653 -3.722 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -2.182 -2.931 -2.026 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -1.132 -4.306 -2.308 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -0.650 -0.631 -1.713 1.00 0.00 H new ATOM 0 HD2 PHE A 34 0.480 -4.608 -0.688 1.00 0.00 H new ATOM 0 HE1 PHE A 34 0.942 0.249 -0.064 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.071 -3.732 0.964 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.312 -1.300 1.276 1.00 0.00 H new ATOM 412 N VAL A 35 1.179 -2.658 -4.975 1.00 0.00 N ATOM 413 CA VAL A 35 2.391 -3.206 -5.573 1.00 0.00 C ATOM 414 C VAL A 35 3.517 -2.179 -5.573 1.00 0.00 C ATOM 415 O VAL A 35 3.285 -0.987 -5.367 1.00 0.00 O ATOM 416 CB VAL A 35 2.140 -3.676 -7.018 1.00 0.00 C ATOM 417 CG1 VAL A 35 0.948 -4.619 -7.074 1.00 0.00 C ATOM 418 CG2 VAL A 35 1.929 -2.483 -7.938 1.00 0.00 C ATOM 0 H VAL A 35 1.063 -1.653 -5.102 1.00 0.00 H new ATOM 0 HA VAL A 35 2.684 -4.062 -4.966 1.00 0.00 H new ATOM 0 HB VAL A 35 3.020 -4.220 -7.362 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.786 -4.940 -8.103 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.143 -5.490 -6.448 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.059 -4.104 -6.711 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.753 -2.834 -8.955 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.067 -1.909 -7.598 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.816 -1.849 -7.921 1.00 0.00 H new ATOM 428 N CYS A 36 4.738 -2.647 -5.806 1.00 0.00 N ATOM 429 CA CYS A 36 5.902 -1.770 -5.833 1.00 0.00 C ATOM 430 C CYS A 36 5.697 -0.624 -6.818 1.00 0.00 C ATOM 431 O CYS A 36 4.774 -0.650 -7.633 1.00 0.00 O ATOM 432 CB CYS A 36 7.156 -2.563 -6.210 1.00 0.00 C ATOM 433 SG CYS A 36 8.715 -1.660 -5.940 1.00 0.00 S ATOM 0 H CYS A 36 4.947 -3.630 -5.979 1.00 0.00 H new ATOM 0 HA CYS A 36 6.032 -1.350 -4.836 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.178 -3.486 -5.630 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.091 -2.848 -7.260 1.00 0.00 H new ATOM 438 N SER A 37 6.563 0.381 -6.738 1.00 0.00 N ATOM 439 CA SER A 37 6.475 1.539 -7.620 1.00 0.00 C ATOM 440 C SER A 37 7.417 1.388 -8.810 1.00 0.00 C ATOM 441 O SER A 37 7.203 1.983 -9.867 1.00 0.00 O ATOM 442 CB SER A 37 6.807 2.819 -6.851 1.00 0.00 C ATOM 443 OG SER A 37 7.162 3.868 -7.735 1.00 0.00 O ATOM 0 H SER A 37 7.334 0.417 -6.071 1.00 0.00 H new ATOM 0 HA SER A 37 5.453 1.603 -7.994 1.00 0.00 H new ATOM 0 HB2 SER A 37 5.948 3.120 -6.251 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.628 2.629 -6.159 1.00 0.00 H new ATOM 0 HG SER A 37 7.794 4.471 -7.290 1.00 0.00 H new ATOM 449 N THR A 38 8.464 0.587 -8.631 1.00 0.00 N ATOM 450 CA THR A 38 9.441 0.358 -9.688 1.00 0.00 C ATOM 451 C THR A 38 9.153 -0.942 -10.430 1.00 0.00 C ATOM 452 O THR A 38 8.757 -0.929 -11.596 1.00 0.00 O ATOM 453 CB THR A 38 10.874 0.310 -9.127 1.00 0.00 C ATOM 454 OG1 THR A 38 11.217 1.574 -8.549 1.00 0.00 O ATOM 455 CG2 THR A 38 11.872 -0.042 -10.220 1.00 0.00 C ATOM 0 H THR A 38 8.656 0.086 -7.763 1.00 0.00 H new ATOM 0 HA THR A 38 9.359 1.195 -10.382 1.00 0.00 H new ATOM 0 HB THR A 38 10.914 -0.462 -8.359 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.129 1.534 -8.193 1.00 0.00 H new ATOM 0 HG21 THR A 38 12.877 -0.070 -9.800 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.626 -1.019 -10.637 1.00 0.00 H new ATOM 0 HG23 THR A 38 11.829 0.710 -11.008 1.00 0.00 H new ATOM 463 N CYS A 39 9.354 -2.064 -9.747 1.00 0.00 N ATOM 464 CA CYS A 39 9.116 -3.374 -10.341 1.00 0.00 C ATOM 465 C CYS A 39 7.627 -3.708 -10.343 1.00 0.00 C ATOM 466 O CYS A 39 7.187 -4.627 -11.035 1.00 0.00 O ATOM 467 CB CYS A 39 9.890 -4.451 -9.579 1.00 0.00 C ATOM 468 SG CYS A 39 9.105 -4.968 -8.019 1.00 0.00 S ATOM 0 H CYS A 39 9.681 -2.092 -8.781 1.00 0.00 H new ATOM 0 HA CYS A 39 9.466 -3.346 -11.373 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.005 -5.324 -10.222 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.892 -4.079 -9.363 1.00 0.00 H new ATOM 473 N ARG A 40 6.856 -2.956 -9.565 1.00 0.00 N ATOM 474 CA ARG A 40 5.417 -3.172 -9.476 1.00 0.00 C ATOM 475 C ARG A 40 5.107 -4.618 -9.099 1.00 0.00 C ATOM 476 O ARG A 40 4.237 -5.252 -9.695 1.00 0.00 O ATOM 477 CB ARG A 40 4.745 -2.825 -10.805 1.00 0.00 C ATOM 478 CG ARG A 40 4.518 -1.335 -11.002 1.00 0.00 C ATOM 479 CD ARG A 40 5.828 -0.597 -11.232 1.00 0.00 C ATOM 480 NE ARG A 40 5.648 0.593 -12.058 1.00 0.00 N ATOM 481 CZ ARG A 40 5.357 0.552 -13.353 1.00 0.00 C ATOM 482 NH1 ARG A 40 5.213 -0.614 -13.967 1.00 0.00 N ATOM 483 NH2 ARG A 40 5.208 1.679 -14.037 1.00 0.00 N ATOM 0 H ARG A 40 7.204 -2.191 -8.987 1.00 0.00 H new ATOM 0 HA ARG A 40 5.024 -2.519 -8.697 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.360 -3.201 -11.623 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.787 -3.341 -10.863 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.856 -1.176 -11.853 1.00 0.00 H new ATOM 0 HG3 ARG A 40 4.016 -0.923 -10.126 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.256 -0.310 -10.271 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.542 -1.267 -11.712 1.00 0.00 H new ATOM 0 HE ARG A 40 5.751 1.506 -11.616 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.326 -1.483 -13.445 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.989 -0.642 -14.962 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.317 2.578 -13.568 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.985 1.646 -15.032 1.00 0.00 H new ATOM 497 N ALA A 41 5.825 -5.132 -8.106 1.00 0.00 N ATOM 498 CA ALA A 41 5.626 -6.502 -7.649 1.00 0.00 C ATOM 499 C ALA A 41 4.453 -6.592 -6.678 1.00 0.00 C ATOM 500 O ALA A 41 4.092 -5.606 -6.036 1.00 0.00 O ATOM 501 CB ALA A 41 6.895 -7.030 -6.997 1.00 0.00 C ATOM 0 H ALA A 41 6.550 -4.620 -7.603 1.00 0.00 H new ATOM 0 HA ALA A 41 5.393 -7.118 -8.517 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.732 -8.054 -6.660 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.711 -7.011 -7.720 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.153 -6.404 -6.143 1.00 0.00 H new ATOM 507 N GLN A 42 3.863 -7.778 -6.579 1.00 0.00 N ATOM 508 CA GLN A 42 2.730 -7.995 -5.687 1.00 0.00 C ATOM 509 C GLN A 42 3.156 -7.882 -4.227 1.00 0.00 C ATOM 510 O GLN A 42 3.876 -8.738 -3.712 1.00 0.00 O ATOM 511 CB GLN A 42 2.107 -9.368 -5.944 1.00 0.00 C ATOM 512 CG GLN A 42 1.006 -9.350 -6.993 1.00 0.00 C ATOM 513 CD GLN A 42 -0.020 -10.445 -6.780 1.00 0.00 C ATOM 514 OE1 GLN A 42 0.313 -11.631 -6.771 1.00 0.00 O ATOM 515 NE2 GLN A 42 -1.277 -10.054 -6.607 1.00 0.00 N ATOM 0 H GLN A 42 4.150 -8.603 -7.105 1.00 0.00 H new ATOM 0 HA GLN A 42 1.988 -7.223 -5.890 1.00 0.00 H new ATOM 0 HB2 GLN A 42 2.888 -10.059 -6.261 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.701 -9.754 -5.009 1.00 0.00 H new ATOM 0 HG2 GLN A 42 0.507 -8.381 -6.974 1.00 0.00 H new ATOM 0 HG3 GLN A 42 1.450 -9.461 -7.982 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -1.509 -9.061 -6.622 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -2.011 -10.747 -6.459 1.00 0.00 H new ATOM 524 N LEU A 43 2.709 -6.820 -3.566 1.00 0.00 N ATOM 525 CA LEU A 43 3.044 -6.595 -2.164 1.00 0.00 C ATOM 526 C LEU A 43 1.855 -6.909 -1.262 1.00 0.00 C ATOM 527 O LEU A 43 1.823 -6.507 -0.099 1.00 0.00 O ATOM 528 CB LEU A 43 3.491 -5.147 -1.953 1.00 0.00 C ATOM 529 CG LEU A 43 4.595 -4.643 -2.883 1.00 0.00 C ATOM 530 CD1 LEU A 43 4.810 -3.149 -2.695 1.00 0.00 C ATOM 531 CD2 LEU A 43 5.889 -5.405 -2.636 1.00 0.00 C ATOM 0 H LEU A 43 2.114 -6.101 -3.978 1.00 0.00 H new ATOM 0 HA LEU A 43 3.863 -7.264 -1.900 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.622 -4.499 -2.069 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.834 -5.040 -0.924 1.00 0.00 H new ATOM 0 HG LEU A 43 4.284 -4.818 -3.913 1.00 0.00 H new ATOM 0 HD11 LEU A 43 5.599 -2.808 -3.365 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.886 -2.617 -2.922 1.00 0.00 H new ATOM 0 HD13 LEU A 43 5.099 -2.950 -1.663 1.00 0.00 H new ATOM 0 HD21 LEU A 43 6.664 -5.033 -3.307 1.00 0.00 H new ATOM 0 HD22 LEU A 43 6.204 -5.262 -1.602 1.00 0.00 H new ATOM 0 HD23 LEU A 43 5.727 -6.467 -2.822 1.00 0.00 H new ATOM 543 N ARG A 44 0.880 -7.630 -1.806 1.00 0.00 N ATOM 544 CA ARG A 44 -0.311 -7.999 -1.051 1.00 0.00 C ATOM 545 C ARG A 44 0.058 -8.445 0.362 1.00 0.00 C ATOM 546 O ARG A 44 -0.630 -8.116 1.327 1.00 0.00 O ATOM 547 CB ARG A 44 -1.070 -9.117 -1.768 1.00 0.00 C ATOM 548 CG ARG A 44 -0.229 -10.357 -2.025 1.00 0.00 C ATOM 549 CD ARG A 44 -1.090 -11.535 -2.452 1.00 0.00 C ATOM 550 NE ARG A 44 -0.302 -12.751 -2.633 1.00 0.00 N ATOM 551 CZ ARG A 44 0.024 -13.570 -1.639 1.00 0.00 C ATOM 552 NH1 ARG A 44 -0.367 -13.303 -0.400 1.00 0.00 N ATOM 553 NH2 ARG A 44 0.744 -14.658 -1.882 1.00 0.00 N ATOM 0 H ARG A 44 0.892 -7.970 -2.767 1.00 0.00 H new ATOM 0 HA ARG A 44 -0.953 -7.121 -0.981 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.939 -9.395 -1.172 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -1.444 -8.739 -2.719 1.00 0.00 H new ATOM 0 HG2 ARG A 44 0.508 -10.144 -2.799 1.00 0.00 H new ATOM 0 HG3 ARG A 44 0.323 -10.617 -1.122 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -1.861 -11.711 -1.702 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -1.601 -11.292 -3.384 1.00 0.00 H new ATOM 0 HE ARG A 44 0.015 -12.984 -3.574 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -0.919 -12.467 -0.208 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -0.115 -13.934 0.361 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.048 -14.866 -2.833 1.00 0.00 H new ATOM 0 HH22 ARG A 44 0.993 -15.286 -1.118 1.00 0.00 H new ATOM 567 N GLY A 45 1.149 -9.196 0.474 1.00 0.00 N ATOM 568 CA GLY A 45 1.590 -9.675 1.771 1.00 0.00 C ATOM 569 C GLY A 45 3.062 -10.035 1.786 1.00 0.00 C ATOM 570 O GLY A 45 3.428 -11.185 1.542 1.00 0.00 O ATOM 0 H GLY A 45 1.735 -9.481 -0.310 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.399 -8.909 2.522 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.002 -10.549 2.051 1.00 0.00 H new ATOM 574 N GLN A 46 3.908 -9.051 2.072 1.00 0.00 N ATOM 575 CA GLN A 46 5.349 -9.270 2.116 1.00 0.00 C ATOM 576 C GLN A 46 6.063 -8.077 2.743 1.00 0.00 C ATOM 577 O GLN A 46 5.435 -7.074 3.084 1.00 0.00 O ATOM 578 CB GLN A 46 5.890 -9.521 0.707 1.00 0.00 C ATOM 579 CG GLN A 46 5.483 -8.457 -0.300 1.00 0.00 C ATOM 580 CD GLN A 46 6.435 -8.370 -1.475 1.00 0.00 C ATOM 581 OE1 GLN A 46 7.681 -8.001 -1.202 1.00 0.00 O flip ATOM 582 NE2 GLN A 46 6.056 -8.632 -2.617 1.00 0.00 N flip ATOM 0 H GLN A 46 3.621 -8.094 2.277 1.00 0.00 H new ATOM 0 HA GLN A 46 5.539 -10.148 2.733 1.00 0.00 H new ATOM 0 HB2 GLN A 46 6.978 -9.573 0.749 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.538 -10.492 0.359 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.479 -8.674 -0.666 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.438 -7.489 0.199 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.089 -8.912 -2.782 1.00 0.00 H new ATOM 0 HE22 GLN A 46 6.709 -8.569 -3.398 1.00 0.00 H new ATOM 591 N HIS A 47 7.378 -8.194 2.894 1.00 0.00 N ATOM 592 CA HIS A 47 8.178 -7.124 3.481 1.00 0.00 C ATOM 593 C HIS A 47 8.499 -6.054 2.442 1.00 0.00 C ATOM 594 O HIS A 47 9.259 -6.293 1.503 1.00 0.00 O ATOM 595 CB HIS A 47 9.473 -7.689 4.066 1.00 0.00 C ATOM 596 CG HIS A 47 9.262 -8.883 4.945 1.00 0.00 C ATOM 597 ND1 HIS A 47 8.862 -10.111 4.463 1.00 0.00 N ATOM 598 CD2 HIS A 47 9.399 -9.032 6.283 1.00 0.00 C ATOM 599 CE1 HIS A 47 8.761 -10.964 5.467 1.00 0.00 C ATOM 600 NE2 HIS A 47 9.082 -10.334 6.582 1.00 0.00 N ATOM 0 H HIS A 47 7.912 -9.018 2.618 1.00 0.00 H new ATOM 0 HA HIS A 47 7.597 -6.666 4.281 1.00 0.00 H new ATOM 0 HB2 HIS A 47 10.142 -7.963 3.250 1.00 0.00 H new ATOM 0 HB3 HIS A 47 9.973 -6.909 4.640 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.701 -8.269 6.985 1.00 0.00 H new ATOM 0 HE1 HIS A 47 8.466 -12.000 5.389 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.093 -10.748 7.514 1.00 0.00 H new ATOM 609 N PHE A 48 7.916 -4.873 2.617 1.00 0.00 N ATOM 610 CA PHE A 48 8.139 -3.766 1.694 1.00 0.00 C ATOM 611 C PHE A 48 8.659 -2.537 2.434 1.00 0.00 C ATOM 612 O PHE A 48 8.769 -2.538 3.660 1.00 0.00 O ATOM 613 CB PHE A 48 6.844 -3.421 0.956 1.00 0.00 C ATOM 614 CG PHE A 48 5.650 -3.309 1.860 1.00 0.00 C ATOM 615 CD1 PHE A 48 4.876 -4.421 2.149 1.00 0.00 C ATOM 616 CD2 PHE A 48 5.301 -2.091 2.421 1.00 0.00 C ATOM 617 CE1 PHE A 48 3.777 -4.322 2.981 1.00 0.00 C ATOM 618 CE2 PHE A 48 4.203 -1.986 3.254 1.00 0.00 C ATOM 619 CZ PHE A 48 3.440 -3.102 3.533 1.00 0.00 C ATOM 0 H PHE A 48 7.286 -4.658 3.389 1.00 0.00 H new ATOM 0 HA PHE A 48 8.891 -4.076 0.968 1.00 0.00 H new ATOM 0 HB2 PHE A 48 6.978 -2.478 0.426 1.00 0.00 H new ATOM 0 HB3 PHE A 48 6.649 -4.185 0.204 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.135 -5.377 1.719 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.893 -1.214 2.205 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.183 -5.197 3.199 1.00 0.00 H new ATOM 0 HE2 PHE A 48 3.942 -1.031 3.686 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.581 -3.021 4.182 1.00 0.00 H new ATOM 629 N TYR A 49 8.977 -1.491 1.680 1.00 0.00 N ATOM 630 CA TYR A 49 9.488 -0.256 2.263 1.00 0.00 C ATOM 631 C TYR A 49 8.571 0.920 1.940 1.00 0.00 C ATOM 632 O TYR A 49 7.703 0.824 1.073 1.00 0.00 O ATOM 633 CB TYR A 49 10.900 0.029 1.748 1.00 0.00 C ATOM 634 CG TYR A 49 11.975 -0.765 2.456 1.00 0.00 C ATOM 635 CD1 TYR A 49 12.149 -2.119 2.196 1.00 0.00 C ATOM 636 CD2 TYR A 49 12.814 -0.163 3.385 1.00 0.00 C ATOM 637 CE1 TYR A 49 13.129 -2.850 2.841 1.00 0.00 C ATOM 638 CE2 TYR A 49 13.797 -0.885 4.033 1.00 0.00 C ATOM 639 CZ TYR A 49 13.950 -2.228 3.758 1.00 0.00 C ATOM 640 OH TYR A 49 14.927 -2.952 4.403 1.00 0.00 O ATOM 0 H TYR A 49 8.890 -1.473 0.664 1.00 0.00 H new ATOM 0 HA TYR A 49 9.520 -0.382 3.345 1.00 0.00 H new ATOM 0 HB2 TYR A 49 10.940 -0.192 0.681 1.00 0.00 H new ATOM 0 HB3 TYR A 49 11.111 1.092 1.861 1.00 0.00 H new ATOM 0 HD1 TYR A 49 11.508 -2.608 1.478 1.00 0.00 H new ATOM 0 HD2 TYR A 49 12.696 0.888 3.604 1.00 0.00 H new ATOM 0 HE1 TYR A 49 13.251 -3.902 2.628 1.00 0.00 H new ATOM 0 HE2 TYR A 49 14.442 -0.401 4.751 1.00 0.00 H new ATOM 0 HH TYR A 49 15.418 -2.365 5.015 1.00 0.00 H new ATOM 650 N ALA A 50 8.770 2.028 2.645 1.00 0.00 N ATOM 651 CA ALA A 50 7.964 3.224 2.433 1.00 0.00 C ATOM 652 C ALA A 50 8.845 4.456 2.253 1.00 0.00 C ATOM 653 O ALA A 50 9.529 4.883 3.183 1.00 0.00 O ATOM 654 CB ALA A 50 7.003 3.425 3.596 1.00 0.00 C ATOM 0 H ALA A 50 9.483 2.123 3.368 1.00 0.00 H new ATOM 0 HA ALA A 50 7.387 3.086 1.518 1.00 0.00 H new ATOM 0 HB1 ALA A 50 6.407 4.322 3.425 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.343 2.561 3.677 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.569 3.537 4.521 1.00 0.00 H new ATOM 660 N VAL A 51 8.823 5.022 1.051 1.00 0.00 N ATOM 661 CA VAL A 51 9.620 6.205 0.749 1.00 0.00 C ATOM 662 C VAL A 51 8.826 7.204 -0.086 1.00 0.00 C ATOM 663 O VAL A 51 8.443 6.915 -1.219 1.00 0.00 O ATOM 664 CB VAL A 51 10.911 5.835 -0.005 1.00 0.00 C ATOM 665 CG1 VAL A 51 11.708 7.085 -0.345 1.00 0.00 C ATOM 666 CG2 VAL A 51 11.748 4.866 0.817 1.00 0.00 C ATOM 0 H VAL A 51 8.262 4.681 0.270 1.00 0.00 H new ATOM 0 HA VAL A 51 9.883 6.661 1.703 1.00 0.00 H new ATOM 0 HB VAL A 51 10.638 5.343 -0.938 1.00 0.00 H new ATOM 0 HG11 VAL A 51 12.617 6.804 -0.877 1.00 0.00 H new ATOM 0 HG12 VAL A 51 11.106 7.740 -0.975 1.00 0.00 H new ATOM 0 HG13 VAL A 51 11.973 7.609 0.574 1.00 0.00 H new ATOM 0 HG21 VAL A 51 12.656 4.615 0.270 1.00 0.00 H new ATOM 0 HG22 VAL A 51 12.013 5.330 1.767 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.175 3.958 1.004 1.00 0.00 H new ATOM 676 N GLU A 52 8.582 8.381 0.483 1.00 0.00 N ATOM 677 CA GLU A 52 7.833 9.423 -0.209 1.00 0.00 C ATOM 678 C GLU A 52 6.395 8.980 -0.466 1.00 0.00 C ATOM 679 O GLU A 52 5.839 9.230 -1.535 1.00 0.00 O ATOM 680 CB GLU A 52 8.513 9.776 -1.534 1.00 0.00 C ATOM 681 CG GLU A 52 9.842 10.493 -1.363 1.00 0.00 C ATOM 682 CD GLU A 52 10.340 11.113 -2.654 1.00 0.00 C ATOM 683 OE1 GLU A 52 9.532 11.758 -3.354 1.00 0.00 O ATOM 684 OE2 GLU A 52 11.539 10.953 -2.964 1.00 0.00 O ATOM 0 H GLU A 52 8.892 8.636 1.421 1.00 0.00 H new ATOM 0 HA GLU A 52 7.815 10.306 0.429 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.674 8.862 -2.105 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.843 10.405 -2.120 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.736 11.272 -0.608 1.00 0.00 H new ATOM 0 HG3 GLU A 52 10.586 9.788 -0.992 1.00 0.00 H new ATOM 691 N ARG A 53 5.800 8.320 0.523 1.00 0.00 N ATOM 692 CA ARG A 53 4.428 7.841 0.405 1.00 0.00 C ATOM 693 C ARG A 53 4.303 6.827 -0.728 1.00 0.00 C ATOM 694 O ARG A 53 3.322 6.830 -1.472 1.00 0.00 O ATOM 695 CB ARG A 53 3.475 9.013 0.163 1.00 0.00 C ATOM 696 CG ARG A 53 3.311 9.924 1.368 1.00 0.00 C ATOM 697 CD ARG A 53 2.178 9.458 2.268 1.00 0.00 C ATOM 698 NE ARG A 53 1.685 10.531 3.128 1.00 0.00 N ATOM 699 CZ ARG A 53 2.239 10.854 4.291 1.00 0.00 C ATOM 700 NH1 ARG A 53 3.298 10.190 4.732 1.00 0.00 N ATOM 701 NH2 ARG A 53 1.733 11.843 5.016 1.00 0.00 N ATOM 0 H ARG A 53 6.247 8.105 1.414 1.00 0.00 H new ATOM 0 HA ARG A 53 4.159 7.350 1.340 1.00 0.00 H new ATOM 0 HB2 ARG A 53 3.842 9.601 -0.679 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.498 8.623 -0.122 1.00 0.00 H new ATOM 0 HG2 ARG A 53 4.241 9.949 1.936 1.00 0.00 H new ATOM 0 HG3 ARG A 53 3.115 10.942 1.032 1.00 0.00 H new ATOM 0 HD2 ARG A 53 1.360 9.080 1.655 1.00 0.00 H new ATOM 0 HD3 ARG A 53 2.523 8.628 2.885 1.00 0.00 H new ATOM 0 HE ARG A 53 0.871 11.061 2.818 1.00 0.00 H new ATOM 0 HH11 ARG A 53 3.690 9.429 4.178 1.00 0.00 H new ATOM 0 HH12 ARG A 53 3.721 10.440 5.626 1.00 0.00 H new ATOM 0 HH21 ARG A 53 0.918 12.356 4.680 1.00 0.00 H new ATOM 0 HH22 ARG A 53 2.159 12.090 5.909 1.00 0.00 H new ATOM 715 N ARG A 54 5.303 5.960 -0.853 1.00 0.00 N ATOM 716 CA ARG A 54 5.305 4.941 -1.896 1.00 0.00 C ATOM 717 C ARG A 54 5.636 3.569 -1.315 1.00 0.00 C ATOM 718 O ARG A 54 5.908 3.439 -0.122 1.00 0.00 O ATOM 719 CB ARG A 54 6.313 5.301 -2.988 1.00 0.00 C ATOM 720 CG ARG A 54 5.758 6.245 -4.043 1.00 0.00 C ATOM 721 CD ARG A 54 6.411 6.013 -5.396 1.00 0.00 C ATOM 722 NE ARG A 54 5.721 6.728 -6.466 1.00 0.00 N ATOM 723 CZ ARG A 54 5.979 7.989 -6.794 1.00 0.00 C ATOM 724 NH1 ARG A 54 6.909 8.671 -6.138 1.00 0.00 N ATOM 725 NH2 ARG A 54 5.308 8.571 -7.780 1.00 0.00 N ATOM 0 H ARG A 54 6.122 5.943 -0.245 1.00 0.00 H new ATOM 0 HA ARG A 54 4.307 4.901 -2.332 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.188 5.760 -2.526 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.652 4.386 -3.474 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.681 6.104 -4.129 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.920 7.277 -3.731 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.451 6.336 -5.357 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.416 4.946 -5.618 1.00 0.00 H new ATOM 0 HE ARG A 54 5.001 6.232 -6.991 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.428 8.227 -5.380 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.105 9.639 -6.392 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.593 8.050 -8.287 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.507 9.539 -8.031 1.00 0.00 H new ATOM 739 N ALA A 55 5.611 2.550 -2.167 1.00 0.00 N ATOM 740 CA ALA A 55 5.910 1.189 -1.740 1.00 0.00 C ATOM 741 C ALA A 55 7.036 0.587 -2.572 1.00 0.00 C ATOM 742 O ALA A 55 6.920 0.459 -3.792 1.00 0.00 O ATOM 743 CB ALA A 55 4.662 0.322 -1.829 1.00 0.00 C ATOM 0 H ALA A 55 5.387 2.641 -3.158 1.00 0.00 H new ATOM 0 HA ALA A 55 6.241 1.225 -0.702 1.00 0.00 H new ATOM 0 HB1 ALA A 55 4.900 -0.692 -1.507 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.886 0.735 -1.185 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.306 0.302 -2.859 1.00 0.00 H new ATOM 749 N TYR A 56 8.125 0.219 -1.908 1.00 0.00 N ATOM 750 CA TYR A 56 9.274 -0.368 -2.587 1.00 0.00 C ATOM 751 C TYR A 56 9.663 -1.698 -1.951 1.00 0.00 C ATOM 752 O TYR A 56 9.997 -1.760 -0.767 1.00 0.00 O ATOM 753 CB TYR A 56 10.462 0.595 -2.549 1.00 0.00 C ATOM 754 CG TYR A 56 10.237 1.867 -3.336 1.00 0.00 C ATOM 755 CD1 TYR A 56 10.517 1.924 -4.695 1.00 0.00 C ATOM 756 CD2 TYR A 56 9.744 3.010 -2.720 1.00 0.00 C ATOM 757 CE1 TYR A 56 10.313 3.083 -5.418 1.00 0.00 C ATOM 758 CE2 TYR A 56 9.536 4.174 -3.435 1.00 0.00 C ATOM 759 CZ TYR A 56 9.823 4.205 -4.784 1.00 0.00 C ATOM 760 OH TYR A 56 9.617 5.362 -5.500 1.00 0.00 O ATOM 0 H TYR A 56 8.237 0.317 -0.899 1.00 0.00 H new ATOM 0 HA TYR A 56 8.995 -0.551 -3.625 1.00 0.00 H new ATOM 0 HB2 TYR A 56 10.677 0.853 -1.512 1.00 0.00 H new ATOM 0 HB3 TYR A 56 11.343 0.087 -2.940 1.00 0.00 H new ATOM 0 HD1 TYR A 56 10.901 1.047 -5.195 1.00 0.00 H new ATOM 0 HD2 TYR A 56 9.519 2.989 -1.664 1.00 0.00 H new ATOM 0 HE1 TYR A 56 10.536 3.110 -6.474 1.00 0.00 H new ATOM 0 HE2 TYR A 56 9.151 5.054 -2.941 1.00 0.00 H new ATOM 0 HH TYR A 56 9.635 5.161 -6.459 1.00 0.00 H new ATOM 770 N CYS A 57 9.618 -2.762 -2.746 1.00 0.00 N ATOM 771 CA CYS A 57 9.965 -4.094 -2.263 1.00 0.00 C ATOM 772 C CYS A 57 11.432 -4.156 -1.848 1.00 0.00 C ATOM 773 O CYS A 57 12.286 -3.507 -2.452 1.00 0.00 O ATOM 774 CB CYS A 57 9.684 -5.140 -3.343 1.00 0.00 C ATOM 775 SG CYS A 57 10.501 -4.803 -4.936 1.00 0.00 S ATOM 0 H CYS A 57 9.345 -2.728 -3.728 1.00 0.00 H new ATOM 0 HA CYS A 57 9.349 -4.309 -1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 57 10.007 -6.116 -2.981 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.608 -5.200 -3.504 1.00 0.00 H new ATOM 780 N GLU A 58 11.716 -4.942 -0.814 1.00 0.00 N ATOM 781 CA GLU A 58 13.080 -5.089 -0.319 1.00 0.00 C ATOM 782 C GLU A 58 14.085 -5.017 -1.465 1.00 0.00 C ATOM 783 O GLU A 58 15.020 -4.218 -1.435 1.00 0.00 O ATOM 784 CB GLU A 58 13.235 -6.415 0.428 1.00 0.00 C ATOM 785 CG GLU A 58 14.607 -6.606 1.051 1.00 0.00 C ATOM 786 CD GLU A 58 14.936 -8.065 1.302 1.00 0.00 C ATOM 787 OE1 GLU A 58 14.036 -8.808 1.747 1.00 0.00 O ATOM 788 OE2 GLU A 58 16.093 -8.464 1.054 1.00 0.00 O ATOM 0 H GLU A 58 11.021 -5.486 -0.303 1.00 0.00 H new ATOM 0 HA GLU A 58 13.280 -4.268 0.369 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.479 -6.472 1.211 1.00 0.00 H new ATOM 0 HB3 GLU A 58 13.041 -7.236 -0.262 1.00 0.00 H new ATOM 0 HG2 GLU A 58 15.363 -6.175 0.395 1.00 0.00 H new ATOM 0 HG3 GLU A 58 14.653 -6.060 1.993 1.00 0.00 H new ATOM 795 N GLY A 59 13.885 -5.859 -2.474 1.00 0.00 N ATOM 796 CA GLY A 59 14.782 -5.876 -3.615 1.00 0.00 C ATOM 797 C GLY A 59 15.037 -4.490 -4.172 1.00 0.00 C ATOM 798 O GLY A 59 16.153 -3.976 -4.095 1.00 0.00 O ATOM 0 H GLY A 59 13.118 -6.530 -2.522 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.730 -6.326 -3.321 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.358 -6.506 -4.397 1.00 0.00 H new ATOM 802 N CYS A 60 14.000 -3.881 -4.738 1.00 0.00 N ATOM 803 CA CYS A 60 14.116 -2.547 -5.314 1.00 0.00 C ATOM 804 C CYS A 60 14.769 -1.584 -4.326 1.00 0.00 C ATOM 805 O CYS A 60 15.814 -0.999 -4.612 1.00 0.00 O ATOM 806 CB CYS A 60 12.737 -2.022 -5.719 1.00 0.00 C ATOM 807 SG CYS A 60 12.210 -2.527 -7.388 1.00 0.00 S ATOM 0 H CYS A 60 13.069 -4.291 -4.810 1.00 0.00 H new ATOM 0 HA CYS A 60 14.746 -2.614 -6.201 1.00 0.00 H new ATOM 0 HB2 CYS A 60 12.000 -2.371 -4.996 1.00 0.00 H new ATOM 0 HB3 CYS A 60 12.744 -0.933 -5.666 1.00 0.00 H new ATOM 812 N TYR A 61 14.145 -1.424 -3.164 1.00 0.00 N ATOM 813 CA TYR A 61 14.664 -0.531 -2.135 1.00 0.00 C ATOM 814 C TYR A 61 16.187 -0.594 -2.076 1.00 0.00 C ATOM 815 O TYR A 61 16.860 0.432 -1.972 1.00 0.00 O ATOM 816 CB TYR A 61 14.074 -0.893 -0.771 1.00 0.00 C ATOM 817 CG TYR A 61 14.553 -0.001 0.352 1.00 0.00 C ATOM 818 CD1 TYR A 61 13.890 1.181 0.657 1.00 0.00 C ATOM 819 CD2 TYR A 61 15.669 -0.340 1.107 1.00 0.00 C ATOM 820 CE1 TYR A 61 14.325 2.000 1.682 1.00 0.00 C ATOM 821 CE2 TYR A 61 16.110 0.471 2.134 1.00 0.00 C ATOM 822 CZ TYR A 61 15.434 1.640 2.418 1.00 0.00 C ATOM 823 OH TYR A 61 15.871 2.452 3.440 1.00 0.00 O ATOM 0 H TYR A 61 13.279 -1.901 -2.911 1.00 0.00 H new ATOM 0 HA TYR A 61 14.371 0.487 -2.392 1.00 0.00 H new ATOM 0 HB2 TYR A 61 12.987 -0.838 -0.829 1.00 0.00 H new ATOM 0 HB3 TYR A 61 14.329 -1.927 -0.537 1.00 0.00 H new ATOM 0 HD1 TYR A 61 13.020 1.465 0.084 1.00 0.00 H new ATOM 0 HD2 TYR A 61 16.201 -1.254 0.887 1.00 0.00 H new ATOM 0 HE1 TYR A 61 13.799 2.917 1.905 1.00 0.00 H new ATOM 0 HE2 TYR A 61 16.979 0.192 2.712 1.00 0.00 H new ATOM 0 HH TYR A 61 16.663 2.054 3.859 1.00 0.00 H new ATOM 833 N VAL A 62 16.725 -1.808 -2.142 1.00 0.00 N ATOM 834 CA VAL A 62 18.169 -2.008 -2.098 1.00 0.00 C ATOM 835 C VAL A 62 18.816 -1.633 -3.426 1.00 0.00 C ATOM 836 O VAL A 62 19.875 -1.006 -3.458 1.00 0.00 O ATOM 837 CB VAL A 62 18.524 -3.468 -1.760 1.00 0.00 C ATOM 838 CG1 VAL A 62 20.028 -3.681 -1.827 1.00 0.00 C ATOM 839 CG2 VAL A 62 17.984 -3.843 -0.388 1.00 0.00 C ATOM 0 H VAL A 62 16.183 -2.668 -2.226 1.00 0.00 H new ATOM 0 HA VAL A 62 18.555 -1.358 -1.313 1.00 0.00 H new ATOM 0 HB VAL A 62 18.056 -4.118 -2.499 1.00 0.00 H new ATOM 0 HG11 VAL A 62 20.260 -4.718 -1.585 1.00 0.00 H new ATOM 0 HG12 VAL A 62 20.383 -3.455 -2.832 1.00 0.00 H new ATOM 0 HG13 VAL A 62 20.521 -3.023 -1.111 1.00 0.00 H new ATOM 0 HG21 VAL A 62 18.244 -4.878 -0.165 1.00 0.00 H new ATOM 0 HG22 VAL A 62 18.421 -3.189 0.366 1.00 0.00 H new ATOM 0 HG23 VAL A 62 16.900 -3.732 -0.381 1.00 0.00 H new ATOM 849 N ALA A 63 18.173 -2.022 -4.522 1.00 0.00 N ATOM 850 CA ALA A 63 18.685 -1.725 -5.855 1.00 0.00 C ATOM 851 C ALA A 63 18.875 -0.225 -6.048 1.00 0.00 C ATOM 852 O ALA A 63 19.903 0.221 -6.559 1.00 0.00 O ATOM 853 CB ALA A 63 17.748 -2.282 -6.916 1.00 0.00 C ATOM 0 H ALA A 63 17.296 -2.544 -4.513 1.00 0.00 H new ATOM 0 HA ALA A 63 19.659 -2.204 -5.959 1.00 0.00 H new ATOM 0 HB1 ALA A 63 18.142 -2.053 -7.906 1.00 0.00 H new ATOM 0 HB2 ALA A 63 17.667 -3.363 -6.799 1.00 0.00 H new ATOM 0 HB3 ALA A 63 16.762 -1.830 -6.805 1.00 0.00 H new ATOM 859 N THR A 64 17.877 0.551 -5.636 1.00 0.00 N ATOM 860 CA THR A 64 17.934 2.002 -5.766 1.00 0.00 C ATOM 861 C THR A 64 19.213 2.559 -5.152 1.00 0.00 C ATOM 862 O THR A 64 19.903 3.375 -5.764 1.00 0.00 O ATOM 863 CB THR A 64 16.720 2.673 -5.095 1.00 0.00 C ATOM 864 OG1 THR A 64 16.741 2.427 -3.685 1.00 0.00 O ATOM 865 CG2 THR A 64 15.419 2.154 -5.686 1.00 0.00 C ATOM 0 H THR A 64 17.020 0.199 -5.210 1.00 0.00 H new ATOM 0 HA THR A 64 17.920 2.226 -6.833 1.00 0.00 H new ATOM 0 HB THR A 64 16.780 3.746 -5.277 1.00 0.00 H new ATOM 0 HG1 THR A 64 16.794 1.462 -3.522 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.577 2.642 -5.196 1.00 0.00 H new ATOM 0 HG22 THR A 64 15.393 2.370 -6.754 1.00 0.00 H new ATOM 0 HG23 THR A 64 15.354 1.077 -5.532 1.00 0.00 H new ATOM 873 N LEU A 65 19.524 2.115 -3.939 1.00 0.00 N ATOM 874 CA LEU A 65 20.722 2.569 -3.241 1.00 0.00 C ATOM 875 C LEU A 65 21.963 2.368 -4.104 1.00 0.00 C ATOM 876 O LEU A 65 22.790 3.269 -4.238 1.00 0.00 O ATOM 877 CB LEU A 65 20.880 1.820 -1.917 1.00 0.00 C ATOM 878 CG LEU A 65 19.694 1.900 -0.955 1.00 0.00 C ATOM 879 CD1 LEU A 65 19.662 0.683 -0.045 1.00 0.00 C ATOM 880 CD2 LEU A 65 19.759 3.180 -0.134 1.00 0.00 C ATOM 0 H LEU A 65 18.963 1.441 -3.418 1.00 0.00 H new ATOM 0 HA LEU A 65 20.612 3.634 -3.037 1.00 0.00 H new ATOM 0 HB2 LEU A 65 21.073 0.770 -2.137 1.00 0.00 H new ATOM 0 HB3 LEU A 65 21.762 2.206 -1.407 1.00 0.00 H new ATOM 0 HG LEU A 65 18.775 1.914 -1.542 1.00 0.00 H new ATOM 0 HD11 LEU A 65 18.811 0.758 0.633 1.00 0.00 H new ATOM 0 HD12 LEU A 65 19.567 -0.220 -0.648 1.00 0.00 H new ATOM 0 HD13 LEU A 65 20.584 0.637 0.534 1.00 0.00 H new ATOM 0 HD21 LEU A 65 18.907 3.220 0.545 1.00 0.00 H new ATOM 0 HD22 LEU A 65 20.684 3.196 0.443 1.00 0.00 H new ATOM 0 HD23 LEU A 65 19.732 4.042 -0.801 1.00 0.00 H new ATOM 892 N GLU A 66 22.085 1.180 -4.689 1.00 0.00 N ATOM 893 CA GLU A 66 23.226 0.862 -5.540 1.00 0.00 C ATOM 894 C GLU A 66 23.357 1.875 -6.675 1.00 0.00 C ATOM 895 O GLU A 66 24.415 2.474 -6.867 1.00 0.00 O ATOM 896 CB GLU A 66 23.083 -0.549 -6.115 1.00 0.00 C ATOM 897 CG GLU A 66 23.102 -1.641 -5.059 1.00 0.00 C ATOM 898 CD GLU A 66 23.030 -3.032 -5.657 1.00 0.00 C ATOM 899 OE1 GLU A 66 24.074 -3.529 -6.129 1.00 0.00 O ATOM 900 OE2 GLU A 66 21.931 -3.624 -5.653 1.00 0.00 O ATOM 0 H GLU A 66 21.409 0.423 -4.589 1.00 0.00 H new ATOM 0 HA GLU A 66 24.127 0.908 -4.929 1.00 0.00 H new ATOM 0 HB2 GLU A 66 22.149 -0.612 -6.674 1.00 0.00 H new ATOM 0 HB3 GLU A 66 23.891 -0.727 -6.824 1.00 0.00 H new ATOM 0 HG2 GLU A 66 24.012 -1.551 -4.465 1.00 0.00 H new ATOM 0 HG3 GLU A 66 22.262 -1.498 -4.379 1.00 0.00 H new ATOM 907 N SER A 67 22.274 2.059 -7.424 1.00 0.00 N ATOM 908 CA SER A 67 22.269 2.995 -8.542 1.00 0.00 C ATOM 909 C SER A 67 23.386 2.669 -9.528 1.00 0.00 C ATOM 910 O SER A 67 24.069 3.563 -10.027 1.00 0.00 O ATOM 911 CB SER A 67 22.423 4.430 -8.034 1.00 0.00 C ATOM 912 OG SER A 67 22.161 5.366 -9.065 1.00 0.00 O ATOM 0 H SER A 67 21.390 1.573 -7.277 1.00 0.00 H new ATOM 0 HA SER A 67 21.314 2.901 -9.059 1.00 0.00 H new ATOM 0 HB2 SER A 67 21.740 4.600 -7.202 1.00 0.00 H new ATOM 0 HB3 SER A 67 23.433 4.578 -7.652 1.00 0.00 H new ATOM 0 HG SER A 67 22.732 5.171 -9.837 1.00 0.00 H new ATOM 918 N GLY A 68 23.566 1.381 -9.805 1.00 0.00 N ATOM 919 CA GLY A 68 24.602 0.959 -10.730 1.00 0.00 C ATOM 920 C GLY A 68 25.993 1.089 -10.142 1.00 0.00 C ATOM 921 O GLY A 68 26.446 2.182 -9.802 1.00 0.00 O ATOM 0 H GLY A 68 23.013 0.623 -9.406 1.00 0.00 H new ATOM 0 HA2 GLY A 68 24.428 -0.078 -11.017 1.00 0.00 H new ATOM 0 HA3 GLY A 68 24.538 1.557 -11.639 1.00 0.00 H new ATOM 925 N PRO A 69 26.694 -0.047 -10.014 1.00 0.00 N ATOM 926 CA PRO A 69 28.051 -0.082 -9.461 1.00 0.00 C ATOM 927 C PRO A 69 29.073 0.558 -10.394 1.00 0.00 C ATOM 928 O PRO A 69 29.854 1.415 -9.980 1.00 0.00 O ATOM 929 CB PRO A 69 28.333 -1.579 -9.306 1.00 0.00 C ATOM 930 CG PRO A 69 27.453 -2.236 -10.312 1.00 0.00 C ATOM 931 CD PRO A 69 26.215 -1.386 -10.398 1.00 0.00 C ATOM 0 HA PRO A 69 28.126 0.478 -8.529 1.00 0.00 H new ATOM 0 HB2 PRO A 69 29.383 -1.805 -9.491 1.00 0.00 H new ATOM 0 HB3 PRO A 69 28.106 -1.922 -8.297 1.00 0.00 H new ATOM 0 HG2 PRO A 69 27.949 -2.302 -11.280 1.00 0.00 H new ATOM 0 HG3 PRO A 69 27.207 -3.254 -10.010 1.00 0.00 H new ATOM 0 HD2 PRO A 69 25.794 -1.389 -11.403 1.00 0.00 H new ATOM 0 HD3 PRO A 69 25.435 -1.742 -9.725 1.00 0.00 H new ATOM 939 N SER A 70 29.062 0.137 -11.655 1.00 0.00 N ATOM 940 CA SER A 70 29.991 0.668 -12.646 1.00 0.00 C ATOM 941 C SER A 70 29.588 2.077 -13.069 1.00 0.00 C ATOM 942 O SER A 70 30.394 3.006 -13.019 1.00 0.00 O ATOM 943 CB SER A 70 30.043 -0.249 -13.870 1.00 0.00 C ATOM 944 OG SER A 70 30.750 0.362 -14.935 1.00 0.00 O ATOM 0 H SER A 70 28.420 -0.570 -12.014 1.00 0.00 H new ATOM 0 HA SER A 70 30.981 0.713 -12.192 1.00 0.00 H new ATOM 0 HB2 SER A 70 30.524 -1.190 -13.603 1.00 0.00 H new ATOM 0 HB3 SER A 70 29.030 -0.489 -14.192 1.00 0.00 H new ATOM 0 HG SER A 70 30.770 -0.244 -15.705 1.00 0.00 H new ATOM 950 N SER A 71 28.334 2.228 -13.484 1.00 0.00 N ATOM 951 CA SER A 71 27.824 3.522 -13.920 1.00 0.00 C ATOM 952 C SER A 71 27.959 4.561 -12.811 1.00 0.00 C ATOM 953 O SER A 71 27.811 4.247 -11.630 1.00 0.00 O ATOM 954 CB SER A 71 26.359 3.400 -14.344 1.00 0.00 C ATOM 955 OG SER A 71 25.878 4.622 -14.876 1.00 0.00 O ATOM 0 H SER A 71 27.653 1.470 -13.527 1.00 0.00 H new ATOM 0 HA SER A 71 28.416 3.849 -14.775 1.00 0.00 H new ATOM 0 HB2 SER A 71 26.257 2.611 -15.089 1.00 0.00 H new ATOM 0 HB3 SER A 71 25.752 3.109 -13.487 1.00 0.00 H new ATOM 0 HG SER A 71 24.940 4.517 -15.141 1.00 0.00 H new ATOM 961 N GLY A 72 28.242 5.800 -13.200 1.00 0.00 N ATOM 962 CA GLY A 72 28.393 6.867 -12.228 1.00 0.00 C ATOM 963 C GLY A 72 27.215 6.956 -11.277 1.00 0.00 C ATOM 964 O GLY A 72 27.232 7.797 -10.380 1.00 0.00 O ATOM 0 H GLY A 72 28.369 6.084 -14.171 1.00 0.00 H new ATOM 0 HA2 GLY A 72 29.307 6.706 -11.656 1.00 0.00 H new ATOM 0 HA3 GLY A 72 28.507 7.817 -12.750 1.00 0.00 H new TER 968 GLY A 72 HETATM 969 ZN ZN A 201 -7.903 -1.340 -5.989 1.00 0.00 ZN HETATM 970 ZN ZN A 401 10.134 -3.340 -6.711 1.00 0.00 ZN