USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 400 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 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 170:sc= -0.141 (180deg=-0.242) USER MOD Set 2.1: A 10 SER OG : rot -113:sc= -0.077 USER MOD Set 2.2: A 34 GLN : amide:sc= 0.286 X(o=0.21,f=0.25) USER MOD Single : A 9 THR OG1 : rot 30:sc= 0.0589 USER MOD Single : A 12 MET CE :methyl -170:sc= -2.89! (180deg=-3.15!) USER MOD Single : A 13 THR OG1 : rot 161:sc= 0.773 USER MOD Single : A 14 CYS SG : rot -58:sc= 0.528 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -170:sc= 0.196 USER MOD Single : A 18 GLN : amide:sc= -0.559 K(o=-0.56,f=-1.7!) USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= -0.461 (180deg=-0.96) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.0363 X(o=-0.036,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.262 USER MOD Single : A 45 TYR OH : rot -57:sc= 0.149 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= 0.179 K(o=0.18,f=-2.2!) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 9 4.275 -2.639 7.699 1.00 0.00 N ATOM 77 CA THR A 9 3.178 -3.291 6.995 1.00 0.00 C ATOM 78 C THR A 9 3.547 -3.576 5.544 1.00 0.00 C ATOM 79 O THR A 9 3.734 -2.655 4.749 1.00 0.00 O ATOM 80 CB THR A 9 1.899 -2.432 7.028 1.00 0.00 C ATOM 81 OG1 THR A 9 1.504 -2.194 8.384 1.00 0.00 O ATOM 82 CG2 THR A 9 0.767 -3.118 6.278 1.00 0.00 C ATOM 0 HA THR A 9 2.988 -4.233 7.510 1.00 0.00 H new ATOM 0 HB THR A 9 2.113 -1.481 6.540 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.298 -2.183 8.959 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.125 -2.493 6.315 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.059 -3.272 5.239 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.555 -4.081 6.742 1.00 0.00 H new ATOM 90 N SER A 10 3.651 -4.857 5.205 1.00 0.00 N ATOM 91 CA SER A 10 4.001 -5.263 3.849 1.00 0.00 C ATOM 92 C SER A 10 2.765 -5.299 2.956 1.00 0.00 C ATOM 93 O SER A 10 1.718 -5.815 3.347 1.00 0.00 O ATOM 94 CB SER A 10 4.675 -6.636 3.863 1.00 0.00 C ATOM 95 OG SER A 10 6.079 -6.514 4.013 1.00 0.00 O ATOM 0 H SER A 10 3.498 -5.632 5.851 1.00 0.00 H new ATOM 0 HA SER A 10 4.698 -4.529 3.445 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.270 -7.235 4.678 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.450 -7.165 2.937 1.00 0.00 H new ATOM 0 HG SER A 10 6.523 -6.804 3.189 1.00 0.00 H new ATOM 101 N TYR A 11 2.894 -4.748 1.754 1.00 0.00 N ATOM 102 CA TYR A 11 1.788 -4.714 0.805 1.00 0.00 C ATOM 103 C TYR A 11 2.095 -5.569 -0.420 1.00 0.00 C ATOM 104 O TYR A 11 3.228 -6.006 -0.618 1.00 0.00 O ATOM 105 CB TYR A 11 1.499 -3.274 0.377 1.00 0.00 C ATOM 106 CG TYR A 11 1.008 -2.394 1.504 1.00 0.00 C ATOM 107 CD1 TYR A 11 1.777 -2.200 2.645 1.00 0.00 C ATOM 108 CD2 TYR A 11 -0.224 -1.756 1.428 1.00 0.00 C ATOM 109 CE1 TYR A 11 1.332 -1.397 3.678 1.00 0.00 C ATOM 110 CE2 TYR A 11 -0.676 -0.951 2.455 1.00 0.00 C ATOM 111 CZ TYR A 11 0.105 -0.775 3.578 1.00 0.00 C ATOM 112 OH TYR A 11 -0.341 0.027 4.603 1.00 0.00 O ATOM 0 H TYR A 11 3.754 -4.319 1.414 1.00 0.00 H new ATOM 0 HA TYR A 11 0.906 -5.123 1.299 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.406 -2.840 -0.043 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.753 -3.283 -0.417 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.739 -2.685 2.726 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.839 -1.892 0.551 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.942 -1.257 4.559 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.636 -0.462 2.379 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.222 0.390 4.375 1.00 0.00 H new ATOM 122 N MET A 12 1.076 -5.803 -1.241 1.00 0.00 N ATOM 123 CA MET A 12 1.236 -6.605 -2.449 1.00 0.00 C ATOM 124 C MET A 12 0.980 -5.765 -3.696 1.00 0.00 C ATOM 125 O MET A 12 -0.083 -5.160 -3.843 1.00 0.00 O ATOM 126 CB MET A 12 0.285 -7.802 -2.422 1.00 0.00 C ATOM 127 CG MET A 12 0.293 -8.614 -3.707 1.00 0.00 C ATOM 128 SD MET A 12 1.516 -9.939 -3.683 1.00 0.00 S ATOM 129 CE MET A 12 2.090 -9.900 -5.379 1.00 0.00 C ATOM 0 H MET A 12 0.131 -5.449 -1.092 1.00 0.00 H new ATOM 0 HA MET A 12 2.263 -6.968 -2.481 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.556 -8.452 -1.590 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.728 -7.447 -2.233 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.697 -9.041 -3.869 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.496 -7.952 -4.549 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.717 -10.771 -5.571 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.234 -9.913 -6.053 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.670 -8.992 -5.546 1.00 0.00 H new ATOM 139 N THR A 13 1.961 -5.730 -4.593 1.00 0.00 N ATOM 140 CA THR A 13 1.842 -4.964 -5.826 1.00 0.00 C ATOM 141 C THR A 13 0.859 -5.620 -6.789 1.00 0.00 C ATOM 142 O THR A 13 0.997 -6.797 -7.126 1.00 0.00 O ATOM 143 CB THR A 13 3.205 -4.812 -6.527 1.00 0.00 C ATOM 144 OG1 THR A 13 3.594 -6.056 -7.119 1.00 0.00 O ATOM 145 CG2 THR A 13 4.272 -4.358 -5.542 1.00 0.00 C ATOM 0 H THR A 13 2.847 -6.224 -4.488 1.00 0.00 H new ATOM 0 HA THR A 13 1.472 -3.977 -5.549 1.00 0.00 H new ATOM 0 HB THR A 13 3.105 -4.056 -7.306 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.274 -5.893 -7.805 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.226 -4.258 -6.060 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.988 -3.396 -5.115 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.368 -5.095 -4.744 1.00 0.00 H new ATOM 153 N CYS A 14 -0.132 -4.853 -7.229 1.00 0.00 N ATOM 154 CA CYS A 14 -1.139 -5.361 -8.155 1.00 0.00 C ATOM 155 C CYS A 14 -0.761 -5.042 -9.598 1.00 0.00 C ATOM 156 O CYS A 14 -1.368 -5.557 -10.537 1.00 0.00 O ATOM 157 CB CYS A 14 -2.508 -4.763 -7.829 1.00 0.00 C ATOM 158 SG CYS A 14 -2.610 -2.974 -8.070 1.00 0.00 S ATOM 0 H CYS A 14 -0.260 -3.878 -6.960 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.188 -6.444 -8.043 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.261 -5.246 -8.452 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.756 -4.994 -6.793 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.711 -2.386 -7.339 1.00 0.00 H new ATOM 164 N SER A 15 0.243 -4.188 -9.766 1.00 0.00 N ATOM 165 CA SER A 15 0.698 -3.795 -11.095 1.00 0.00 C ATOM 166 C SER A 15 2.126 -3.261 -11.044 1.00 0.00 C ATOM 167 O SER A 15 2.622 -2.884 -9.983 1.00 0.00 O ATOM 168 CB SER A 15 -0.235 -2.735 -11.684 1.00 0.00 C ATOM 169 OG SER A 15 -0.203 -2.758 -13.100 1.00 0.00 O ATOM 0 H SER A 15 0.757 -3.755 -8.999 1.00 0.00 H new ATOM 0 HA SER A 15 0.682 -4.678 -11.734 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.254 -2.909 -11.337 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.059 -1.748 -11.326 1.00 0.00 H new ATOM 0 HG SER A 15 -0.809 -2.073 -13.452 1.00 0.00 H new ATOM 175 N ALA A 16 2.781 -3.231 -12.200 1.00 0.00 N ATOM 176 CA ALA A 16 4.151 -2.741 -12.289 1.00 0.00 C ATOM 177 C ALA A 16 4.189 -1.217 -12.312 1.00 0.00 C ATOM 178 O ALA A 16 3.589 -0.585 -13.182 1.00 0.00 O ATOM 179 CB ALA A 16 4.834 -3.307 -13.525 1.00 0.00 C ATOM 0 H ALA A 16 2.385 -3.540 -13.088 1.00 0.00 H new ATOM 0 HA ALA A 16 4.690 -3.078 -11.403 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.856 -2.933 -13.579 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.848 -4.395 -13.467 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.287 -2.999 -14.416 1.00 0.00 H new ATOM 185 N TYR A 17 4.896 -0.633 -11.352 1.00 0.00 N ATOM 186 CA TYR A 17 5.009 0.818 -11.260 1.00 0.00 C ATOM 187 C TYR A 17 6.385 1.287 -11.724 1.00 0.00 C ATOM 188 O TYR A 17 7.402 0.672 -11.406 1.00 0.00 O ATOM 189 CB TYR A 17 4.758 1.280 -9.824 1.00 0.00 C ATOM 190 CG TYR A 17 5.386 2.617 -9.499 1.00 0.00 C ATOM 191 CD1 TYR A 17 6.740 2.717 -9.205 1.00 0.00 C ATOM 192 CD2 TYR A 17 4.625 3.780 -9.488 1.00 0.00 C ATOM 193 CE1 TYR A 17 7.318 3.936 -8.907 1.00 0.00 C ATOM 194 CE2 TYR A 17 5.195 5.003 -9.193 1.00 0.00 C ATOM 195 CZ TYR A 17 6.542 5.076 -8.903 1.00 0.00 C ATOM 196 OH TYR A 17 7.114 6.292 -8.608 1.00 0.00 O ATOM 0 H TYR A 17 5.400 -1.142 -10.626 1.00 0.00 H new ATOM 0 HA TYR A 17 4.255 1.258 -11.913 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.683 1.342 -9.654 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.147 0.529 -9.136 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.351 1.827 -9.209 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.570 3.726 -9.714 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.372 3.996 -8.678 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.590 5.897 -9.189 1.00 0.00 H new ATOM 0 HH TYR A 17 6.411 6.965 -8.492 1.00 0.00 H new ATOM 206 N GLN A 18 6.406 2.382 -12.477 1.00 0.00 N ATOM 207 CA GLN A 18 7.656 2.935 -12.985 1.00 0.00 C ATOM 208 C GLN A 18 8.188 4.022 -12.057 1.00 0.00 C ATOM 209 O GLN A 18 7.420 4.698 -11.371 1.00 0.00 O ATOM 210 CB GLN A 18 7.453 3.503 -14.391 1.00 0.00 C ATOM 211 CG GLN A 18 8.704 3.454 -15.253 1.00 0.00 C ATOM 212 CD GLN A 18 9.590 4.670 -15.066 1.00 0.00 C ATOM 213 OE1 GLN A 18 9.105 5.774 -14.816 1.00 0.00 O ATOM 214 NE2 GLN A 18 10.898 4.474 -15.186 1.00 0.00 N ATOM 0 H GLN A 18 5.572 2.903 -12.749 1.00 0.00 H new ATOM 0 HA GLN A 18 8.389 2.129 -13.028 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.658 2.947 -14.887 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.117 4.537 -14.311 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.272 2.555 -15.012 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.415 3.377 -16.301 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.257 3.542 -15.394 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.543 5.255 -15.070 1.00 0.00 H new ATOM 223 N LYS A 19 9.506 4.185 -12.039 1.00 0.00 N ATOM 224 CA LYS A 19 10.142 5.191 -11.195 1.00 0.00 C ATOM 225 C LYS A 19 10.515 6.426 -12.009 1.00 0.00 C ATOM 226 O LYS A 19 11.377 6.367 -12.886 1.00 0.00 O ATOM 227 CB LYS A 19 11.391 4.610 -10.528 1.00 0.00 C ATOM 228 CG LYS A 19 12.327 3.907 -11.495 1.00 0.00 C ATOM 229 CD LYS A 19 13.766 3.951 -11.010 1.00 0.00 C ATOM 230 CE LYS A 19 14.363 5.341 -11.163 1.00 0.00 C ATOM 231 NZ LYS A 19 15.852 5.306 -11.182 1.00 0.00 N ATOM 0 H LYS A 19 10.156 3.633 -12.599 1.00 0.00 H new ATOM 0 HA LYS A 19 9.430 5.487 -10.424 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.934 5.414 -10.030 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.085 3.905 -9.755 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.015 2.870 -11.616 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.258 4.377 -12.476 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.808 3.649 -9.963 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.363 3.233 -11.573 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.999 5.793 -12.085 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.025 5.974 -10.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.216 6.207 -11.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 16.208 5.160 -10.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.173 4.526 -11.791 1.00 0.00 H new ATOM 245 N VAL A 20 9.862 7.545 -11.711 1.00 0.00 N ATOM 246 CA VAL A 20 10.128 8.795 -12.413 1.00 0.00 C ATOM 247 C VAL A 20 11.413 9.444 -11.912 1.00 0.00 C ATOM 248 O VAL A 20 12.226 9.922 -12.702 1.00 0.00 O ATOM 249 CB VAL A 20 8.964 9.790 -12.246 1.00 0.00 C ATOM 250 CG1 VAL A 20 8.747 10.116 -10.776 1.00 0.00 C ATOM 251 CG2 VAL A 20 9.227 11.056 -13.047 1.00 0.00 C ATOM 0 H VAL A 20 9.145 7.611 -10.988 1.00 0.00 H new ATOM 0 HA VAL A 20 10.237 8.548 -13.469 1.00 0.00 H new ATOM 0 HB VAL A 20 8.055 9.327 -12.629 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.921 10.820 -10.678 1.00 0.00 H new ATOM 0 HG12 VAL A 20 8.511 9.202 -10.232 1.00 0.00 H new ATOM 0 HG13 VAL A 20 9.653 10.560 -10.364 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.395 11.748 -12.918 1.00 0.00 H new ATOM 0 HG22 VAL A 20 10.146 11.524 -12.696 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.329 10.804 -14.103 1.00 0.00 H new ATOM 261 N GLN A 21 11.589 9.456 -10.595 1.00 0.00 N ATOM 262 CA GLN A 21 12.777 10.046 -9.989 1.00 0.00 C ATOM 263 C GLN A 21 13.720 8.965 -9.472 1.00 0.00 C ATOM 264 O GLN A 21 13.278 7.934 -8.963 1.00 0.00 O ATOM 265 CB GLN A 21 12.380 10.983 -8.846 1.00 0.00 C ATOM 266 CG GLN A 21 11.991 12.377 -9.309 1.00 0.00 C ATOM 267 CD GLN A 21 11.840 13.353 -8.159 1.00 0.00 C ATOM 268 OE1 GLN A 21 12.769 14.091 -7.830 1.00 0.00 O ATOM 269 NE2 GLN A 21 10.665 13.363 -7.541 1.00 0.00 N ATOM 0 H GLN A 21 10.925 9.064 -9.927 1.00 0.00 H new ATOM 0 HA GLN A 21 13.298 10.619 -10.756 1.00 0.00 H new ATOM 0 HB2 GLN A 21 11.544 10.544 -8.301 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.212 11.061 -8.146 1.00 0.00 H new ATOM 0 HG2 GLN A 21 12.747 12.750 -10.000 1.00 0.00 H new ATOM 0 HG3 GLN A 21 11.053 12.324 -9.861 1.00 0.00 H new ATOM 0 HE21 GLN A 21 9.923 12.734 -7.847 1.00 0.00 H new ATOM 0 HE22 GLN A 21 10.505 14.000 -6.760 1.00 0.00 H new ATOM 278 N ASP A 22 15.019 9.206 -9.606 1.00 0.00 N ATOM 279 CA ASP A 22 16.025 8.253 -9.152 1.00 0.00 C ATOM 280 C ASP A 22 15.728 7.785 -7.730 1.00 0.00 C ATOM 281 O ASP A 22 16.013 6.644 -7.369 1.00 0.00 O ATOM 282 CB ASP A 22 17.418 8.881 -9.215 1.00 0.00 C ATOM 283 CG ASP A 22 17.698 9.537 -10.552 1.00 0.00 C ATOM 284 OD1 ASP A 22 17.475 8.883 -11.592 1.00 0.00 O ATOM 285 OD2 ASP A 22 18.141 10.705 -10.559 1.00 0.00 O ATOM 0 H ASP A 22 15.401 10.054 -10.026 1.00 0.00 H new ATOM 0 HA ASP A 22 15.995 7.387 -9.814 1.00 0.00 H new ATOM 0 HB2 ASP A 22 17.515 9.623 -8.422 1.00 0.00 H new ATOM 0 HB3 ASP A 22 18.168 8.113 -9.026 1.00 0.00 H new ATOM 290 N SER A 23 15.154 8.676 -6.928 1.00 0.00 N ATOM 291 CA SER A 23 14.822 8.356 -5.544 1.00 0.00 C ATOM 292 C SER A 23 13.812 7.214 -5.477 1.00 0.00 C ATOM 293 O SER A 23 13.850 6.392 -4.563 1.00 0.00 O ATOM 294 CB SER A 23 14.262 9.590 -4.834 1.00 0.00 C ATOM 295 OG SER A 23 15.191 10.659 -4.860 1.00 0.00 O ATOM 0 H SER A 23 14.909 9.625 -7.212 1.00 0.00 H new ATOM 0 HA SER A 23 15.736 8.039 -5.041 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.333 9.899 -5.314 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.019 9.340 -3.801 1.00 0.00 H new ATOM 0 HG SER A 23 14.808 11.436 -4.401 1.00 0.00 H new ATOM 301 N GLU A 24 12.911 7.172 -6.454 1.00 0.00 N ATOM 302 CA GLU A 24 11.890 6.132 -6.505 1.00 0.00 C ATOM 303 C GLU A 24 12.436 4.866 -7.160 1.00 0.00 C ATOM 304 O GLU A 24 13.523 4.873 -7.739 1.00 0.00 O ATOM 305 CB GLU A 24 10.663 6.628 -7.273 1.00 0.00 C ATOM 306 CG GLU A 24 9.771 7.553 -6.463 1.00 0.00 C ATOM 307 CD GLU A 24 10.511 8.773 -5.947 1.00 0.00 C ATOM 308 OE1 GLU A 24 11.249 8.640 -4.949 1.00 0.00 O ATOM 309 OE2 GLU A 24 10.351 9.859 -6.542 1.00 0.00 O ATOM 0 H GLU A 24 12.867 7.845 -7.219 1.00 0.00 H new ATOM 0 HA GLU A 24 11.598 5.895 -5.482 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.993 7.150 -8.171 1.00 0.00 H new ATOM 0 HB3 GLU A 24 10.078 5.769 -7.601 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.932 7.875 -7.080 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.353 7.003 -5.620 1.00 0.00 H new ATOM 316 N ILE A 25 11.675 3.782 -7.064 1.00 0.00 N ATOM 317 CA ILE A 25 12.081 2.509 -7.647 1.00 0.00 C ATOM 318 C ILE A 25 10.893 1.788 -8.275 1.00 0.00 C ATOM 319 O ILE A 25 9.790 1.794 -7.729 1.00 0.00 O ATOM 320 CB ILE A 25 12.728 1.589 -6.595 1.00 0.00 C ATOM 321 CG1 ILE A 25 12.648 0.129 -7.044 1.00 0.00 C ATOM 322 CG2 ILE A 25 12.051 1.771 -5.244 1.00 0.00 C ATOM 323 CD1 ILE A 25 11.326 -0.532 -6.720 1.00 0.00 C ATOM 0 H ILE A 25 10.773 3.759 -6.588 1.00 0.00 H new ATOM 0 HA ILE A 25 12.815 2.736 -8.420 1.00 0.00 H new ATOM 0 HB ILE A 25 13.779 1.861 -6.493 1.00 0.00 H new ATOM 0 HG12 ILE A 25 12.816 0.079 -8.120 1.00 0.00 H new ATOM 0 HG13 ILE A 25 13.452 -0.433 -6.569 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.519 1.114 -4.511 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.155 2.807 -4.922 1.00 0.00 H new ATOM 0 HG23 ILE A 25 10.993 1.522 -5.331 1.00 0.00 H new ATOM 0 HD11 ILE A 25 11.341 -1.565 -7.067 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.165 -0.514 -5.642 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.519 0.006 -7.217 1.00 0.00 H new ATOM 335 N SER A 26 11.127 1.165 -9.426 1.00 0.00 N ATOM 336 CA SER A 26 10.076 0.441 -10.131 1.00 0.00 C ATOM 337 C SER A 26 10.108 -1.043 -9.775 1.00 0.00 C ATOM 338 O SER A 26 11.168 -1.668 -9.761 1.00 0.00 O ATOM 339 CB SER A 26 10.231 0.618 -11.642 1.00 0.00 C ATOM 340 OG SER A 26 11.440 0.040 -12.103 1.00 0.00 O ATOM 0 H SER A 26 12.035 1.147 -9.890 1.00 0.00 H new ATOM 0 HA SER A 26 9.115 0.851 -9.822 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.386 0.157 -12.154 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.214 1.679 -11.890 1.00 0.00 H new ATOM 0 HG SER A 26 11.514 0.165 -13.072 1.00 0.00 H new ATOM 346 N PHE A 27 8.936 -1.601 -9.488 1.00 0.00 N ATOM 347 CA PHE A 27 8.828 -3.010 -9.131 1.00 0.00 C ATOM 348 C PHE A 27 7.821 -3.723 -10.030 1.00 0.00 C ATOM 349 O PHE A 27 6.837 -3.140 -10.486 1.00 0.00 O ATOM 350 CB PHE A 27 8.414 -3.157 -7.666 1.00 0.00 C ATOM 351 CG PHE A 27 7.361 -2.174 -7.239 1.00 0.00 C ATOM 352 CD1 PHE A 27 6.018 -2.447 -7.438 1.00 0.00 C ATOM 353 CD2 PHE A 27 7.716 -0.977 -6.638 1.00 0.00 C ATOM 354 CE1 PHE A 27 5.047 -1.544 -7.046 1.00 0.00 C ATOM 355 CE2 PHE A 27 6.750 -0.071 -6.244 1.00 0.00 C ATOM 356 CZ PHE A 27 5.414 -0.354 -6.449 1.00 0.00 C ATOM 0 H PHE A 27 8.048 -1.099 -9.496 1.00 0.00 H new ATOM 0 HA PHE A 27 9.806 -3.471 -9.273 1.00 0.00 H new ATOM 0 HB2 PHE A 27 8.043 -4.169 -7.501 1.00 0.00 H new ATOM 0 HB3 PHE A 27 9.293 -3.033 -7.034 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.726 -3.376 -7.905 1.00 0.00 H new ATOM 0 HD2 PHE A 27 8.759 -0.750 -6.476 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.003 -1.769 -7.206 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.040 0.858 -5.776 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.658 0.354 -6.143 1.00 0.00 H new ATOM 366 N PRO A 28 8.071 -5.015 -10.290 1.00 0.00 N ATOM 367 CA PRO A 28 7.199 -5.835 -11.136 1.00 0.00 C ATOM 368 C PRO A 28 5.858 -6.128 -10.473 1.00 0.00 C ATOM 369 O PRO A 28 5.655 -5.820 -9.299 1.00 0.00 O ATOM 370 CB PRO A 28 7.998 -7.128 -11.320 1.00 0.00 C ATOM 371 CG PRO A 28 8.888 -7.197 -10.127 1.00 0.00 C ATOM 372 CD PRO A 28 9.225 -5.773 -9.779 1.00 0.00 C ATOM 0 HA PRO A 28 6.950 -5.334 -12.072 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.340 -7.995 -11.374 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.576 -7.108 -12.244 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.388 -7.694 -9.296 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.790 -7.769 -10.345 1.00 0.00 H new ATOM 0 HD2 PRO A 28 9.349 -5.640 -8.704 1.00 0.00 H new ATOM 0 HD3 PRO A 28 10.155 -5.454 -10.249 1.00 0.00 H new ATOM 380 N ALA A 29 4.945 -6.725 -11.232 1.00 0.00 N ATOM 381 CA ALA A 29 3.624 -7.062 -10.717 1.00 0.00 C ATOM 382 C ALA A 29 3.596 -8.483 -10.164 1.00 0.00 C ATOM 383 O ALA A 29 3.545 -9.452 -10.920 1.00 0.00 O ATOM 384 CB ALA A 29 2.575 -6.896 -11.806 1.00 0.00 C ATOM 0 H ALA A 29 5.096 -6.985 -12.207 1.00 0.00 H new ATOM 0 HA ALA A 29 3.394 -6.378 -9.900 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.593 -7.151 -11.407 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.569 -5.862 -12.151 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.810 -7.556 -12.641 1.00 0.00 H new ATOM 390 N GLY A 30 3.630 -8.599 -8.840 1.00 0.00 N ATOM 391 CA GLY A 30 3.608 -9.906 -8.209 1.00 0.00 C ATOM 392 C GLY A 30 4.710 -10.071 -7.181 1.00 0.00 C ATOM 393 O GLY A 30 5.210 -11.176 -6.969 1.00 0.00 O ATOM 0 H GLY A 30 3.672 -7.811 -8.193 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.641 -10.058 -7.729 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.709 -10.677 -8.973 1.00 0.00 H new ATOM 397 N VAL A 31 5.092 -8.970 -6.542 1.00 0.00 N ATOM 398 CA VAL A 31 6.142 -8.998 -5.531 1.00 0.00 C ATOM 399 C VAL A 31 5.715 -8.248 -4.274 1.00 0.00 C ATOM 400 O VAL A 31 4.951 -7.286 -4.343 1.00 0.00 O ATOM 401 CB VAL A 31 7.450 -8.382 -6.063 1.00 0.00 C ATOM 402 CG1 VAL A 31 8.011 -9.222 -7.201 1.00 0.00 C ATOM 403 CG2 VAL A 31 7.218 -6.947 -6.513 1.00 0.00 C ATOM 0 H VAL A 31 4.690 -8.047 -6.707 1.00 0.00 H new ATOM 0 HA VAL A 31 6.316 -10.045 -5.284 1.00 0.00 H new ATOM 0 HB VAL A 31 8.182 -8.372 -5.255 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.935 -8.772 -7.564 1.00 0.00 H new ATOM 0 HG12 VAL A 31 8.216 -10.231 -6.842 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.285 -9.266 -8.013 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.152 -6.527 -6.886 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.471 -6.931 -7.306 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.865 -6.354 -5.670 1.00 0.00 H new ATOM 413 N GLU A 32 6.214 -8.696 -3.126 1.00 0.00 N ATOM 414 CA GLU A 32 5.883 -8.067 -1.853 1.00 0.00 C ATOM 415 C GLU A 32 6.826 -6.903 -1.560 1.00 0.00 C ATOM 416 O GLU A 32 7.985 -6.909 -1.975 1.00 0.00 O ATOM 417 CB GLU A 32 5.952 -9.092 -0.719 1.00 0.00 C ATOM 418 CG GLU A 32 5.186 -8.676 0.525 1.00 0.00 C ATOM 419 CD GLU A 32 5.355 -9.657 1.669 1.00 0.00 C ATOM 420 OE1 GLU A 32 6.362 -9.550 2.399 1.00 0.00 O ATOM 421 OE2 GLU A 32 4.478 -10.531 1.834 1.00 0.00 O ATOM 0 H GLU A 32 6.848 -9.491 -3.052 1.00 0.00 H new ATOM 0 HA GLU A 32 4.866 -7.680 -1.921 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.559 -10.044 -1.076 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.996 -9.258 -0.454 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.525 -7.690 0.843 1.00 0.00 H new ATOM 0 HG3 GLU A 32 4.127 -8.586 0.282 1.00 0.00 H new ATOM 428 N VAL A 33 6.320 -5.906 -0.842 1.00 0.00 N ATOM 429 CA VAL A 33 7.116 -4.735 -0.492 1.00 0.00 C ATOM 430 C VAL A 33 6.816 -4.272 0.929 1.00 0.00 C ATOM 431 O VAL A 33 5.726 -4.504 1.451 1.00 0.00 O ATOM 432 CB VAL A 33 6.857 -3.570 -1.465 1.00 0.00 C ATOM 433 CG1 VAL A 33 7.328 -3.929 -2.866 1.00 0.00 C ATOM 434 CG2 VAL A 33 5.383 -3.196 -1.469 1.00 0.00 C ATOM 0 H VAL A 33 5.362 -5.885 -0.491 1.00 0.00 H new ATOM 0 HA VAL A 33 8.163 -5.031 -0.561 1.00 0.00 H new ATOM 0 HB VAL A 33 7.427 -2.704 -1.127 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.137 -3.094 -3.539 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.397 -4.142 -2.847 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.789 -4.809 -3.217 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.219 -2.371 -2.162 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.790 -4.056 -1.781 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.082 -2.893 -0.466 1.00 0.00 H new ATOM 444 N GLN A 34 7.792 -3.616 1.550 1.00 0.00 N ATOM 445 CA GLN A 34 7.632 -3.120 2.911 1.00 0.00 C ATOM 446 C GLN A 34 7.449 -1.606 2.922 1.00 0.00 C ATOM 447 O GLN A 34 8.169 -0.878 2.237 1.00 0.00 O ATOM 448 CB GLN A 34 8.844 -3.504 3.762 1.00 0.00 C ATOM 449 CG GLN A 34 8.709 -4.860 4.436 1.00 0.00 C ATOM 450 CD GLN A 34 9.178 -6.000 3.554 1.00 0.00 C ATOM 451 OE1 GLN A 34 8.376 -6.805 3.081 1.00 0.00 O ATOM 452 NE2 GLN A 34 10.485 -6.074 3.328 1.00 0.00 N ATOM 0 H GLN A 34 8.701 -3.416 1.132 1.00 0.00 H new ATOM 0 HA GLN A 34 6.738 -3.579 3.334 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.733 -3.508 3.132 1.00 0.00 H new ATOM 0 HB3 GLN A 34 8.998 -2.742 4.526 1.00 0.00 H new ATOM 0 HG2 GLN A 34 9.286 -4.861 5.361 1.00 0.00 H new ATOM 0 HG3 GLN A 34 7.667 -5.023 4.710 1.00 0.00 H new ATOM 0 HE21 GLN A 34 11.114 -5.385 3.741 1.00 0.00 H new ATOM 0 HE22 GLN A 34 10.860 -6.820 2.742 1.00 0.00 H new ATOM 461 N VAL A 35 6.480 -1.137 3.702 1.00 0.00 N ATOM 462 CA VAL A 35 6.202 0.290 3.802 1.00 0.00 C ATOM 463 C VAL A 35 6.835 0.887 5.054 1.00 0.00 C ATOM 464 O VAL A 35 6.415 0.595 6.174 1.00 0.00 O ATOM 465 CB VAL A 35 4.687 0.567 3.823 1.00 0.00 C ATOM 466 CG1 VAL A 35 4.415 2.026 4.160 1.00 0.00 C ATOM 467 CG2 VAL A 35 4.058 0.193 2.490 1.00 0.00 C ATOM 0 H VAL A 35 5.874 -1.725 4.274 1.00 0.00 H new ATOM 0 HA VAL A 35 6.637 0.760 2.920 1.00 0.00 H new ATOM 0 HB VAL A 35 4.234 -0.051 4.598 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.339 2.203 4.170 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.830 2.256 5.141 1.00 0.00 H new ATOM 0 HG13 VAL A 35 4.881 2.666 3.410 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.987 0.395 2.523 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.514 0.782 1.694 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.221 -0.867 2.295 1.00 0.00 H new ATOM 477 N LEU A 36 7.846 1.725 4.857 1.00 0.00 N ATOM 478 CA LEU A 36 8.538 2.365 5.971 1.00 0.00 C ATOM 479 C LEU A 36 7.753 3.570 6.479 1.00 0.00 C ATOM 480 O LEU A 36 7.302 3.591 7.624 1.00 0.00 O ATOM 481 CB LEU A 36 9.941 2.799 5.544 1.00 0.00 C ATOM 482 CG LEU A 36 10.843 1.698 4.984 1.00 0.00 C ATOM 483 CD1 LEU A 36 12.150 2.286 4.476 1.00 0.00 C ATOM 484 CD2 LEU A 36 11.109 0.637 6.042 1.00 0.00 C ATOM 0 H LEU A 36 8.205 1.978 3.936 1.00 0.00 H new ATOM 0 HA LEU A 36 8.620 1.640 6.781 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.844 3.580 4.790 1.00 0.00 H new ATOM 0 HB3 LEU A 36 10.439 3.246 6.404 1.00 0.00 H new ATOM 0 HG LEU A 36 10.330 1.226 4.146 1.00 0.00 H new ATOM 0 HD11 LEU A 36 12.779 1.488 4.081 1.00 0.00 H new ATOM 0 HD12 LEU A 36 11.942 3.008 3.686 1.00 0.00 H new ATOM 0 HD13 LEU A 36 12.668 2.784 5.296 1.00 0.00 H new ATOM 0 HD21 LEU A 36 11.752 -0.138 5.626 1.00 0.00 H new ATOM 0 HD22 LEU A 36 11.601 1.094 6.901 1.00 0.00 H new ATOM 0 HD23 LEU A 36 10.165 0.194 6.358 1.00 0.00 H new ATOM 496 N GLU A 37 7.593 4.571 5.619 1.00 0.00 N ATOM 497 CA GLU A 37 6.861 5.779 5.981 1.00 0.00 C ATOM 498 C GLU A 37 5.705 6.025 5.016 1.00 0.00 C ATOM 499 O GLU A 37 5.601 5.376 3.975 1.00 0.00 O ATOM 500 CB GLU A 37 7.799 6.988 5.989 1.00 0.00 C ATOM 501 CG GLU A 37 7.182 8.233 6.603 1.00 0.00 C ATOM 502 CD GLU A 37 6.473 7.948 7.912 1.00 0.00 C ATOM 503 OE1 GLU A 37 7.158 7.601 8.896 1.00 0.00 O ATOM 504 OE2 GLU A 37 5.230 8.072 7.952 1.00 0.00 O ATOM 0 H GLU A 37 7.960 4.569 4.667 1.00 0.00 H new ATOM 0 HA GLU A 37 6.453 5.639 6.982 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.704 6.732 6.540 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.101 7.210 4.965 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.962 8.975 6.771 1.00 0.00 H new ATOM 0 HG3 GLU A 37 6.474 8.668 5.898 1.00 0.00 H new ATOM 511 N LYS A 38 4.837 6.966 5.370 1.00 0.00 N ATOM 512 CA LYS A 38 3.688 7.300 4.536 1.00 0.00 C ATOM 513 C LYS A 38 3.436 8.805 4.535 1.00 0.00 C ATOM 514 O LYS A 38 3.612 9.473 5.553 1.00 0.00 O ATOM 515 CB LYS A 38 2.441 6.565 5.033 1.00 0.00 C ATOM 516 CG LYS A 38 2.458 5.074 4.740 1.00 0.00 C ATOM 517 CD LYS A 38 1.069 4.467 4.857 1.00 0.00 C ATOM 518 CE LYS A 38 1.122 2.947 4.843 1.00 0.00 C ATOM 519 NZ LYS A 38 1.690 2.400 6.106 1.00 0.00 N ATOM 0 H LYS A 38 4.907 7.511 6.229 1.00 0.00 H new ATOM 0 HA LYS A 38 3.907 6.985 3.516 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.345 6.715 6.108 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.559 7.008 4.570 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.847 4.904 3.736 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.134 4.574 5.433 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.599 4.807 5.780 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.447 4.818 4.034 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.118 2.550 4.695 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.725 2.612 3.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.555 1.369 6.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.706 2.617 6.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.207 2.831 6.920 1.00 0.00 H new ATOM 533 N GLN A 39 3.022 9.329 3.386 1.00 0.00 N ATOM 534 CA GLN A 39 2.745 10.755 3.253 1.00 0.00 C ATOM 535 C GLN A 39 1.261 11.001 3.002 1.00 0.00 C ATOM 536 O GLN A 39 0.656 10.366 2.139 1.00 0.00 O ATOM 537 CB GLN A 39 3.573 11.353 2.115 1.00 0.00 C ATOM 538 CG GLN A 39 5.029 11.592 2.482 1.00 0.00 C ATOM 539 CD GLN A 39 5.650 12.729 1.695 1.00 0.00 C ATOM 540 OE1 GLN A 39 6.544 12.517 0.875 1.00 0.00 O ATOM 541 NE2 GLN A 39 5.178 13.946 1.940 1.00 0.00 N ATOM 0 H GLN A 39 2.871 8.788 2.534 1.00 0.00 H new ATOM 0 HA GLN A 39 3.022 11.241 4.188 1.00 0.00 H new ATOM 0 HB2 GLN A 39 3.529 10.685 1.255 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.125 12.298 1.808 1.00 0.00 H new ATOM 0 HG2 GLN A 39 5.100 11.811 3.547 1.00 0.00 H new ATOM 0 HG3 GLN A 39 5.599 10.680 2.306 1.00 0.00 H new ATOM 0 HE21 GLN A 39 4.436 14.076 2.628 1.00 0.00 H new ATOM 0 HE22 GLN A 39 5.557 14.750 1.440 1.00 0.00 H new ATOM 550 N GLU A 40 0.682 11.925 3.762 1.00 0.00 N ATOM 551 CA GLU A 40 -0.732 12.252 3.621 1.00 0.00 C ATOM 552 C GLU A 40 -1.139 12.287 2.151 1.00 0.00 C ATOM 553 O GLU A 40 -2.212 11.810 1.782 1.00 0.00 O ATOM 554 CB GLU A 40 -1.033 13.602 4.277 1.00 0.00 C ATOM 555 CG GLU A 40 -2.457 13.723 4.792 1.00 0.00 C ATOM 556 CD GLU A 40 -2.612 14.823 5.825 1.00 0.00 C ATOM 557 OE1 GLU A 40 -2.696 16.003 5.425 1.00 0.00 O ATOM 558 OE2 GLU A 40 -2.649 14.504 7.032 1.00 0.00 O ATOM 0 H GLU A 40 1.170 12.460 4.481 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.310 11.475 4.121 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.341 13.756 5.105 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.848 14.397 3.555 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.127 13.919 3.955 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.763 12.773 5.230 1.00 0.00 H new ATOM 565 N SER A 41 -0.273 12.854 1.317 1.00 0.00 N ATOM 566 CA SER A 41 -0.544 12.955 -0.113 1.00 0.00 C ATOM 567 C SER A 41 -1.007 11.614 -0.674 1.00 0.00 C ATOM 568 O SER A 41 -2.006 11.539 -1.387 1.00 0.00 O ATOM 569 CB SER A 41 0.706 13.428 -0.857 1.00 0.00 C ATOM 570 OG SER A 41 1.660 12.386 -0.966 1.00 0.00 O ATOM 0 H SER A 41 0.621 13.250 1.606 1.00 0.00 H new ATOM 0 HA SER A 41 -1.342 13.684 -0.257 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.430 13.778 -1.852 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.147 14.275 -0.332 1.00 0.00 H new ATOM 0 HG SER A 41 2.449 12.713 -1.447 1.00 0.00 H new ATOM 576 N GLY A 42 -0.271 10.556 -0.346 1.00 0.00 N ATOM 577 CA GLY A 42 -0.621 9.232 -0.825 1.00 0.00 C ATOM 578 C GLY A 42 0.599 8.380 -1.119 1.00 0.00 C ATOM 579 O GLY A 42 0.551 7.156 -1.006 1.00 0.00 O ATOM 0 H GLY A 42 0.561 10.593 0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.239 8.731 -0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.223 9.323 -1.729 1.00 0.00 H new ATOM 583 N TRP A 43 1.694 9.030 -1.497 1.00 0.00 N ATOM 584 CA TRP A 43 2.931 8.323 -1.810 1.00 0.00 C ATOM 585 C TRP A 43 3.593 7.797 -0.541 1.00 0.00 C ATOM 586 O TRP A 43 3.912 8.564 0.368 1.00 0.00 O ATOM 587 CB TRP A 43 3.895 9.247 -2.557 1.00 0.00 C ATOM 588 CG TRP A 43 3.434 9.592 -3.941 1.00 0.00 C ATOM 589 CD1 TRP A 43 2.553 10.576 -4.289 1.00 0.00 C ATOM 590 CD2 TRP A 43 3.829 8.953 -5.160 1.00 0.00 C ATOM 591 NE1 TRP A 43 2.377 10.587 -5.652 1.00 0.00 N ATOM 592 CE2 TRP A 43 3.149 9.602 -6.209 1.00 0.00 C ATOM 593 CE3 TRP A 43 4.692 7.898 -5.467 1.00 0.00 C ATOM 594 CZ2 TRP A 43 3.306 9.228 -7.541 1.00 0.00 C ATOM 595 CZ3 TRP A 43 4.847 7.528 -6.790 1.00 0.00 C ATOM 596 CH2 TRP A 43 4.157 8.192 -7.813 1.00 0.00 C ATOM 0 H TRP A 43 1.751 10.044 -1.594 1.00 0.00 H new ATOM 0 HA TRP A 43 2.684 7.474 -2.448 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.023 10.166 -1.985 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.873 8.769 -2.616 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.067 11.246 -3.596 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.770 11.225 -6.166 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.228 7.381 -4.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 2.775 9.738 -8.331 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.511 6.714 -7.039 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.300 7.880 -8.837 1.00 0.00 H new ATOM 607 N TRP A 44 3.796 6.486 -0.485 1.00 0.00 N ATOM 608 CA TRP A 44 4.421 5.858 0.674 1.00 0.00 C ATOM 609 C TRP A 44 5.810 5.334 0.326 1.00 0.00 C ATOM 610 O TRP A 44 6.021 4.774 -0.750 1.00 0.00 O ATOM 611 CB TRP A 44 3.547 4.716 1.193 1.00 0.00 C ATOM 612 CG TRP A 44 2.117 5.112 1.407 1.00 0.00 C ATOM 613 CD1 TRP A 44 1.634 6.377 1.581 1.00 0.00 C ATOM 614 CD2 TRP A 44 0.986 4.236 1.471 1.00 0.00 C ATOM 615 NE1 TRP A 44 0.271 6.342 1.750 1.00 0.00 N ATOM 616 CE2 TRP A 44 -0.151 5.040 1.685 1.00 0.00 C ATOM 617 CE3 TRP A 44 0.822 2.853 1.366 1.00 0.00 C ATOM 618 CZ2 TRP A 44 -1.431 4.504 1.797 1.00 0.00 C ATOM 619 CZ3 TRP A 44 -0.449 2.322 1.478 1.00 0.00 C ATOM 620 CH2 TRP A 44 -1.562 3.146 1.691 1.00 0.00 C ATOM 0 H TRP A 44 3.537 5.837 -1.228 1.00 0.00 H new ATOM 0 HA TRP A 44 4.523 6.612 1.454 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.585 3.888 0.485 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.960 4.350 2.133 1.00 0.00 H new ATOM 0 HD1 TRP A 44 2.235 7.274 1.585 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -0.329 7.153 1.900 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.674 2.210 1.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -2.290 5.137 1.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.587 1.254 1.400 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -2.542 2.701 1.773 1.00 0.00 H new ATOM 631 N TYR A 45 6.753 5.519 1.243 1.00 0.00 N ATOM 632 CA TYR A 45 8.123 5.066 1.032 1.00 0.00 C ATOM 633 C TYR A 45 8.236 3.558 1.232 1.00 0.00 C ATOM 634 O TYR A 45 8.192 3.065 2.359 1.00 0.00 O ATOM 635 CB TYR A 45 9.075 5.791 1.985 1.00 0.00 C ATOM 636 CG TYR A 45 10.496 5.872 1.477 1.00 0.00 C ATOM 637 CD1 TYR A 45 10.776 6.392 0.219 1.00 0.00 C ATOM 638 CD2 TYR A 45 11.559 5.428 2.253 1.00 0.00 C ATOM 639 CE1 TYR A 45 12.074 6.467 -0.250 1.00 0.00 C ATOM 640 CE2 TYR A 45 12.860 5.500 1.793 1.00 0.00 C ATOM 641 CZ TYR A 45 13.112 6.020 0.540 1.00 0.00 C ATOM 642 OH TYR A 45 14.406 6.093 0.078 1.00 0.00 O ATOM 0 H TYR A 45 6.594 5.979 2.139 1.00 0.00 H new ATOM 0 HA TYR A 45 8.401 5.299 0.004 1.00 0.00 H new ATOM 0 HB2 TYR A 45 8.702 6.800 2.159 1.00 0.00 H new ATOM 0 HB3 TYR A 45 9.071 5.280 2.948 1.00 0.00 H new ATOM 0 HD1 TYR A 45 9.966 6.743 -0.403 1.00 0.00 H new ATOM 0 HD2 TYR A 45 11.365 5.019 3.234 1.00 0.00 H new ATOM 0 HE1 TYR A 45 12.274 6.874 -1.230 1.00 0.00 H new ATOM 0 HE2 TYR A 45 13.675 5.151 2.410 1.00 0.00 H new ATOM 0 HH TYR A 45 14.478 5.609 -0.771 1.00 0.00 H new ATOM 652 N VAL A 46 8.381 2.831 0.129 1.00 0.00 N ATOM 653 CA VAL A 46 8.502 1.379 0.181 1.00 0.00 C ATOM 654 C VAL A 46 9.946 0.939 -0.032 1.00 0.00 C ATOM 655 O VAL A 46 10.804 1.745 -0.390 1.00 0.00 O ATOM 656 CB VAL A 46 7.610 0.703 -0.877 1.00 0.00 C ATOM 657 CG1 VAL A 46 6.194 0.527 -0.349 1.00 0.00 C ATOM 658 CG2 VAL A 46 7.610 1.509 -2.167 1.00 0.00 C ATOM 0 H VAL A 46 8.418 3.224 -0.812 1.00 0.00 H new ATOM 0 HA VAL A 46 8.174 1.070 1.174 1.00 0.00 H new ATOM 0 HB VAL A 46 8.017 -0.285 -1.092 1.00 0.00 H new ATOM 0 HG11 VAL A 46 5.579 0.048 -1.110 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.214 -0.095 0.546 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.773 1.502 -0.103 1.00 0.00 H new ATOM 0 HG21 VAL A 46 6.975 1.017 -2.903 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.228 2.511 -1.970 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.627 1.578 -2.553 1.00 0.00 H new ATOM 668 N ARG A 47 10.207 -0.345 0.192 1.00 0.00 N ATOM 669 CA ARG A 47 11.548 -0.892 0.025 1.00 0.00 C ATOM 670 C ARG A 47 11.502 -2.230 -0.707 1.00 0.00 C ATOM 671 O ARG A 47 10.842 -3.170 -0.263 1.00 0.00 O ATOM 672 CB ARG A 47 12.224 -1.065 1.386 1.00 0.00 C ATOM 673 CG ARG A 47 13.640 -1.612 1.298 1.00 0.00 C ATOM 674 CD ARG A 47 14.282 -1.719 2.672 1.00 0.00 C ATOM 675 NE ARG A 47 13.520 -2.585 3.567 1.00 0.00 N ATOM 676 CZ ARG A 47 13.929 -2.926 4.784 1.00 0.00 C ATOM 677 NH1 ARG A 47 15.086 -2.475 5.249 1.00 0.00 N ATOM 678 NH2 ARG A 47 13.180 -3.719 5.539 1.00 0.00 N ATOM 0 H ARG A 47 9.508 -1.025 0.489 1.00 0.00 H new ATOM 0 HA ARG A 47 12.128 -0.190 -0.574 1.00 0.00 H new ATOM 0 HB2 ARG A 47 12.247 -0.102 1.896 1.00 0.00 H new ATOM 0 HB3 ARG A 47 11.622 -1.736 1.999 1.00 0.00 H new ATOM 0 HG2 ARG A 47 13.623 -2.594 0.826 1.00 0.00 H new ATOM 0 HG3 ARG A 47 14.243 -0.963 0.663 1.00 0.00 H new ATOM 0 HD2 ARG A 47 15.296 -2.106 2.569 1.00 0.00 H new ATOM 0 HD3 ARG A 47 14.364 -0.725 3.112 1.00 0.00 H new ATOM 0 HE ARG A 47 12.625 -2.948 3.240 1.00 0.00 H new ATOM 0 HH11 ARG A 47 15.664 -1.865 4.672 1.00 0.00 H new ATOM 0 HH12 ARG A 47 15.397 -2.738 6.184 1.00 0.00 H new ATOM 0 HH21 ARG A 47 12.289 -4.068 5.185 1.00 0.00 H new ATOM 0 HH22 ARG A 47 13.495 -3.980 6.473 1.00 0.00 H new ATOM 692 N PHE A 48 12.208 -2.309 -1.830 1.00 0.00 N ATOM 693 CA PHE A 48 12.247 -3.532 -2.624 1.00 0.00 C ATOM 694 C PHE A 48 13.672 -4.067 -2.730 1.00 0.00 C ATOM 695 O PHE A 48 14.438 -3.656 -3.601 1.00 0.00 O ATOM 696 CB PHE A 48 11.682 -3.275 -4.022 1.00 0.00 C ATOM 697 CG PHE A 48 11.633 -4.504 -4.884 1.00 0.00 C ATOM 698 CD1 PHE A 48 11.053 -5.672 -4.416 1.00 0.00 C ATOM 699 CD2 PHE A 48 12.166 -4.491 -6.163 1.00 0.00 C ATOM 700 CE1 PHE A 48 11.007 -6.804 -5.207 1.00 0.00 C ATOM 701 CE2 PHE A 48 12.123 -5.621 -6.959 1.00 0.00 C ATOM 702 CZ PHE A 48 11.541 -6.779 -6.480 1.00 0.00 C ATOM 0 H PHE A 48 12.761 -1.541 -2.211 1.00 0.00 H new ATOM 0 HA PHE A 48 11.633 -4.280 -2.123 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.676 -2.866 -3.929 1.00 0.00 H new ATOM 0 HB3 PHE A 48 12.290 -2.518 -4.517 1.00 0.00 H new ATOM 0 HD1 PHE A 48 10.632 -5.698 -3.422 1.00 0.00 H new ATOM 0 HD2 PHE A 48 12.620 -3.588 -6.543 1.00 0.00 H new ATOM 0 HE1 PHE A 48 10.553 -7.708 -4.829 1.00 0.00 H new ATOM 0 HE2 PHE A 48 12.544 -5.598 -7.953 1.00 0.00 H new ATOM 0 HZ PHE A 48 11.504 -7.663 -7.100 1.00 0.00 H new ATOM 712 N GLY A 49 14.021 -4.986 -1.834 1.00 0.00 N ATOM 713 CA GLY A 49 15.353 -5.562 -1.843 1.00 0.00 C ATOM 714 C GLY A 49 16.377 -4.666 -1.175 1.00 0.00 C ATOM 715 O GLY A 49 16.397 -4.543 0.049 1.00 0.00 O ATOM 0 H GLY A 49 13.405 -5.341 -1.103 1.00 0.00 H new ATOM 0 HA2 GLY A 49 15.332 -6.526 -1.335 1.00 0.00 H new ATOM 0 HA3 GLY A 49 15.657 -5.751 -2.873 1.00 0.00 H new ATOM 719 N GLU A 50 17.228 -4.040 -1.981 1.00 0.00 N ATOM 720 CA GLU A 50 18.261 -3.152 -1.459 1.00 0.00 C ATOM 721 C GLU A 50 18.038 -1.719 -1.933 1.00 0.00 C ATOM 722 O GLU A 50 18.975 -0.924 -2.005 1.00 0.00 O ATOM 723 CB GLU A 50 19.647 -3.635 -1.893 1.00 0.00 C ATOM 724 CG GLU A 50 20.206 -4.745 -1.018 1.00 0.00 C ATOM 725 CD GLU A 50 19.489 -6.065 -1.222 1.00 0.00 C ATOM 726 OE1 GLU A 50 19.257 -6.439 -2.391 1.00 0.00 O ATOM 727 OE2 GLU A 50 19.160 -6.724 -0.214 1.00 0.00 O ATOM 0 H GLU A 50 17.223 -4.131 -2.997 1.00 0.00 H new ATOM 0 HA GLU A 50 18.202 -3.169 -0.371 1.00 0.00 H new ATOM 0 HB2 GLU A 50 19.594 -3.988 -2.923 1.00 0.00 H new ATOM 0 HB3 GLU A 50 20.337 -2.791 -1.880 1.00 0.00 H new ATOM 0 HG2 GLU A 50 21.266 -4.874 -1.235 1.00 0.00 H new ATOM 0 HG3 GLU A 50 20.128 -4.451 0.029 1.00 0.00 H new ATOM 734 N LEU A 51 16.790 -1.397 -2.257 1.00 0.00 N ATOM 735 CA LEU A 51 16.442 -0.060 -2.726 1.00 0.00 C ATOM 736 C LEU A 51 15.150 0.425 -2.078 1.00 0.00 C ATOM 737 O LEU A 51 14.304 -0.377 -1.683 1.00 0.00 O ATOM 738 CB LEU A 51 16.296 -0.054 -4.249 1.00 0.00 C ATOM 739 CG LEU A 51 17.508 -0.546 -5.042 1.00 0.00 C ATOM 740 CD1 LEU A 51 17.118 -0.849 -6.480 1.00 0.00 C ATOM 741 CD2 LEU A 51 18.628 0.483 -4.996 1.00 0.00 C ATOM 0 H LEU A 51 16.003 -2.043 -2.204 1.00 0.00 H new ATOM 0 HA LEU A 51 17.246 0.619 -2.442 1.00 0.00 H new ATOM 0 HB2 LEU A 51 15.438 -0.672 -4.514 1.00 0.00 H new ATOM 0 HB3 LEU A 51 16.067 0.963 -4.568 1.00 0.00 H new ATOM 0 HG LEU A 51 17.869 -1.467 -4.584 1.00 0.00 H new ATOM 0 HD11 LEU A 51 17.993 -1.198 -7.029 1.00 0.00 H new ATOM 0 HD12 LEU A 51 16.350 -1.622 -6.493 1.00 0.00 H new ATOM 0 HD13 LEU A 51 16.731 0.055 -6.950 1.00 0.00 H new ATOM 0 HD21 LEU A 51 19.482 0.117 -5.565 1.00 0.00 H new ATOM 0 HD22 LEU A 51 18.279 1.420 -5.429 1.00 0.00 H new ATOM 0 HD23 LEU A 51 18.926 0.650 -3.961 1.00 0.00 H new ATOM 753 N GLU A 52 15.004 1.742 -1.973 1.00 0.00 N ATOM 754 CA GLU A 52 13.813 2.333 -1.374 1.00 0.00 C ATOM 755 C GLU A 52 13.266 3.458 -2.248 1.00 0.00 C ATOM 756 O GLU A 52 13.963 4.428 -2.540 1.00 0.00 O ATOM 757 CB GLU A 52 14.131 2.867 0.024 1.00 0.00 C ATOM 758 CG GLU A 52 14.278 1.778 1.073 1.00 0.00 C ATOM 759 CD GLU A 52 15.686 1.220 1.142 1.00 0.00 C ATOM 760 OE1 GLU A 52 16.392 1.264 0.112 1.00 0.00 O ATOM 761 OE2 GLU A 52 16.083 0.739 2.224 1.00 0.00 O ATOM 0 H GLU A 52 15.695 2.420 -2.295 1.00 0.00 H new ATOM 0 HA GLU A 52 13.053 1.556 -1.294 1.00 0.00 H new ATOM 0 HB2 GLU A 52 15.054 3.446 -0.019 1.00 0.00 H new ATOM 0 HB3 GLU A 52 13.340 3.551 0.331 1.00 0.00 H new ATOM 0 HG2 GLU A 52 14.002 2.179 2.048 1.00 0.00 H new ATOM 0 HG3 GLU A 52 13.581 0.969 0.852 1.00 0.00 H new ATOM 768 N GLY A 53 12.010 3.319 -2.663 1.00 0.00 N ATOM 769 CA GLY A 53 11.390 4.329 -3.500 1.00 0.00 C ATOM 770 C GLY A 53 9.976 4.657 -3.061 1.00 0.00 C ATOM 771 O GLY A 53 9.315 3.843 -2.417 1.00 0.00 O ATOM 0 H GLY A 53 11.412 2.525 -2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 53 11.994 5.236 -3.477 1.00 0.00 H new ATOM 0 HA3 GLY A 53 11.375 3.982 -4.533 1.00 0.00 H new ATOM 775 N TRP A 54 9.513 5.852 -3.409 1.00 0.00 N ATOM 776 CA TRP A 54 8.169 6.286 -3.045 1.00 0.00 C ATOM 777 C TRP A 54 7.135 5.730 -4.018 1.00 0.00 C ATOM 778 O TRP A 54 7.032 6.188 -5.156 1.00 0.00 O ATOM 779 CB TRP A 54 8.094 7.813 -3.019 1.00 0.00 C ATOM 780 CG TRP A 54 8.856 8.426 -1.883 1.00 0.00 C ATOM 781 CD1 TRP A 54 10.145 8.877 -1.910 1.00 0.00 C ATOM 782 CD2 TRP A 54 8.378 8.653 -0.553 1.00 0.00 C ATOM 783 NE1 TRP A 54 10.497 9.371 -0.677 1.00 0.00 N ATOM 784 CE2 TRP A 54 9.430 9.245 0.173 1.00 0.00 C ATOM 785 CE3 TRP A 54 7.163 8.415 0.095 1.00 0.00 C ATOM 786 CZ2 TRP A 54 9.301 9.601 1.513 1.00 0.00 C ATOM 787 CZ3 TRP A 54 7.037 8.768 1.425 1.00 0.00 C ATOM 788 CH2 TRP A 54 8.101 9.356 2.122 1.00 0.00 C ATOM 0 H TRP A 54 10.048 6.537 -3.942 1.00 0.00 H new ATOM 0 HA TRP A 54 7.947 5.901 -2.050 1.00 0.00 H new ATOM 0 HB2 TRP A 54 8.481 8.205 -3.960 1.00 0.00 H new ATOM 0 HB3 TRP A 54 7.049 8.117 -2.953 1.00 0.00 H new ATOM 0 HD1 TRP A 54 10.793 8.849 -2.774 1.00 0.00 H new ATOM 0 HE1 TRP A 54 11.405 9.767 -0.434 1.00 0.00 H new ATOM 0 HE3 TRP A 54 6.337 7.963 -0.434 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 10.119 10.054 2.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 6.103 8.588 1.936 1.00 0.00 H new ATOM 0 HH2 TRP A 54 7.971 9.621 3.161 1.00 0.00 H new ATOM 799 N ALA A 55 6.372 4.742 -3.564 1.00 0.00 N ATOM 800 CA ALA A 55 5.345 4.126 -4.395 1.00 0.00 C ATOM 801 C ALA A 55 3.952 4.582 -3.974 1.00 0.00 C ATOM 802 O ALA A 55 3.673 4.795 -2.794 1.00 0.00 O ATOM 803 CB ALA A 55 5.449 2.610 -4.326 1.00 0.00 C ATOM 0 H ALA A 55 6.445 4.351 -2.625 1.00 0.00 H new ATOM 0 HA ALA A 55 5.507 4.444 -5.425 1.00 0.00 H new ATOM 0 HB1 ALA A 55 4.676 2.163 -4.951 1.00 0.00 H new ATOM 0 HB2 ALA A 55 6.430 2.296 -4.682 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.316 2.283 -3.295 1.00 0.00 H new ATOM 809 N PRO A 56 3.055 4.736 -4.959 1.00 0.00 N ATOM 810 CA PRO A 56 1.676 5.168 -4.715 1.00 0.00 C ATOM 811 C PRO A 56 0.853 4.103 -4.000 1.00 0.00 C ATOM 812 O PRO A 56 1.018 2.908 -4.246 1.00 0.00 O ATOM 813 CB PRO A 56 1.126 5.414 -6.122 1.00 0.00 C ATOM 814 CG PRO A 56 1.949 4.543 -7.007 1.00 0.00 C ATOM 815 CD PRO A 56 3.319 4.500 -6.389 1.00 0.00 C ATOM 0 HA PRO A 56 1.632 6.043 -4.067 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.069 5.156 -6.185 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.215 6.463 -6.404 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.521 3.543 -7.077 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.990 4.944 -8.020 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.805 3.538 -6.555 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.973 5.264 -6.808 1.00 0.00 H new ATOM 823 N SER A 57 -0.035 4.543 -3.114 1.00 0.00 N ATOM 824 CA SER A 57 -0.882 3.626 -2.360 1.00 0.00 C ATOM 825 C SER A 57 -1.906 2.958 -3.273 1.00 0.00 C ATOM 826 O SER A 57 -2.432 1.889 -2.959 1.00 0.00 O ATOM 827 CB SER A 57 -1.598 4.370 -1.231 1.00 0.00 C ATOM 828 OG SER A 57 -2.622 5.206 -1.740 1.00 0.00 O ATOM 0 H SER A 57 -0.187 5.529 -2.901 1.00 0.00 H new ATOM 0 HA SER A 57 -0.245 2.853 -1.929 1.00 0.00 H new ATOM 0 HB2 SER A 57 -2.025 3.651 -0.531 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.879 4.969 -0.673 1.00 0.00 H new ATOM 0 HG SER A 57 -3.065 5.669 -0.999 1.00 0.00 H new ATOM 834 N HIS A 58 -2.185 3.595 -4.406 1.00 0.00 N ATOM 835 CA HIS A 58 -3.145 3.064 -5.366 1.00 0.00 C ATOM 836 C HIS A 58 -2.636 1.764 -5.981 1.00 0.00 C ATOM 837 O HIS A 58 -3.398 0.816 -6.173 1.00 0.00 O ATOM 838 CB HIS A 58 -3.419 4.090 -6.466 1.00 0.00 C ATOM 839 CG HIS A 58 -3.562 5.491 -5.957 1.00 0.00 C ATOM 840 ND1 HIS A 58 -2.492 6.344 -5.791 1.00 0.00 N ATOM 841 CD2 HIS A 58 -4.659 6.187 -5.577 1.00 0.00 C ATOM 842 CE1 HIS A 58 -2.924 7.504 -5.330 1.00 0.00 C ATOM 843 NE2 HIS A 58 -4.236 7.435 -5.192 1.00 0.00 N ATOM 0 H HIS A 58 -1.759 4.480 -4.681 1.00 0.00 H new ATOM 0 HA HIS A 58 -4.074 2.855 -4.836 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.607 4.057 -7.192 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -4.330 3.809 -6.994 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.677 5.827 -5.577 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -2.309 8.363 -5.104 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -4.837 8.187 -4.854 1.00 0.00 H new ATOM 852 N TYR A 59 -1.344 1.728 -6.289 1.00 0.00 N ATOM 853 CA TYR A 59 -0.734 0.545 -6.886 1.00 0.00 C ATOM 854 C TYR A 59 -0.559 -0.560 -5.849 1.00 0.00 C ATOM 855 O TYR A 59 -0.224 -1.696 -6.186 1.00 0.00 O ATOM 856 CB TYR A 59 0.621 0.901 -7.502 1.00 0.00 C ATOM 857 CG TYR A 59 0.513 1.669 -8.799 1.00 0.00 C ATOM 858 CD1 TYR A 59 0.018 2.967 -8.822 1.00 0.00 C ATOM 859 CD2 TYR A 59 0.905 1.097 -10.003 1.00 0.00 C ATOM 860 CE1 TYR A 59 -0.083 3.673 -10.005 1.00 0.00 C ATOM 861 CE2 TYR A 59 0.809 1.796 -11.191 1.00 0.00 C ATOM 862 CZ TYR A 59 0.314 3.084 -11.187 1.00 0.00 C ATOM 863 OH TYR A 59 0.216 3.783 -12.368 1.00 0.00 O ATOM 0 H TYR A 59 -0.699 2.503 -6.135 1.00 0.00 H new ATOM 0 HA TYR A 59 -1.398 0.181 -7.670 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.192 1.492 -6.786 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.183 -0.016 -7.678 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -0.293 3.432 -7.898 1.00 0.00 H new ATOM 0 HD2 TYR A 59 1.291 0.089 -10.010 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -0.471 4.681 -10.004 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.120 1.337 -12.118 1.00 0.00 H new ATOM 0 HH TYR A 59 0.538 3.225 -13.106 1.00 0.00 H new ATOM 873 N LEU A 60 -0.790 -0.219 -4.586 1.00 0.00 N ATOM 874 CA LEU A 60 -0.660 -1.181 -3.497 1.00 0.00 C ATOM 875 C LEU A 60 -2.030 -1.632 -3.002 1.00 0.00 C ATOM 876 O LEU A 60 -2.974 -0.843 -2.952 1.00 0.00 O ATOM 877 CB LEU A 60 0.137 -0.570 -2.343 1.00 0.00 C ATOM 878 CG LEU A 60 1.576 -0.164 -2.662 1.00 0.00 C ATOM 879 CD1 LEU A 60 2.098 0.814 -1.621 1.00 0.00 C ATOM 880 CD2 LEU A 60 2.472 -1.392 -2.739 1.00 0.00 C ATOM 0 H LEU A 60 -1.068 0.717 -4.291 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.127 -2.053 -3.877 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -0.397 0.310 -1.985 1.00 0.00 H new ATOM 0 HB3 LEU A 60 0.156 -1.287 -1.522 1.00 0.00 H new ATOM 0 HG LEU A 60 1.587 0.331 -3.633 1.00 0.00 H new ATOM 0 HD11 LEU A 60 3.124 1.092 -1.865 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.472 1.706 -1.614 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.073 0.346 -0.637 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.492 -1.084 -2.967 1.00 0.00 H new ATOM 0 HD22 LEU A 60 2.456 -1.915 -1.783 1.00 0.00 H new ATOM 0 HD23 LEU A 60 2.110 -2.058 -3.523 1.00 0.00 H new ATOM 892 N VAL A 61 -2.132 -2.905 -2.634 1.00 0.00 N ATOM 893 CA VAL A 61 -3.386 -3.461 -2.140 1.00 0.00 C ATOM 894 C VAL A 61 -3.398 -3.518 -0.616 1.00 0.00 C ATOM 895 O VAL A 61 -2.411 -3.908 0.010 1.00 0.00 O ATOM 896 CB VAL A 61 -3.632 -4.875 -2.697 1.00 0.00 C ATOM 897 CG1 VAL A 61 -3.779 -4.834 -4.211 1.00 0.00 C ATOM 898 CG2 VAL A 61 -2.506 -5.812 -2.288 1.00 0.00 C ATOM 0 H VAL A 61 -1.360 -3.571 -2.669 1.00 0.00 H new ATOM 0 HA VAL A 61 -4.182 -2.800 -2.483 1.00 0.00 H new ATOM 0 HB VAL A 61 -4.562 -5.256 -2.275 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -3.952 -5.842 -4.587 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -4.623 -4.197 -4.478 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -2.868 -4.433 -4.654 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.696 -6.807 -2.690 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -1.560 -5.437 -2.680 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.453 -5.864 -1.201 1.00 0.00 H new