USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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: B 9 SER OG : rot 180:sc= 0 USER MOD Set 1.2: B 10 HIS : no HD1:sc=-0.00378 X(o=-0.0038,f=0) USER MOD Single : A 5 GLN : amide:sc= 0.306 X(o=0.31,f=-0.049) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.152 K(o=0.15,f=-2.5) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.908 K(o=0.91,f=-0.3) USER MOD Single : B 1 PHE N :NH3+ 139:sc= 0.0038 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc=-0.00134 X(o=-0.0013,f=-0.5) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.406 -0.986 -3.653 1.00 0.00 N ATOM 11 CA ILE A 2 0.483 0.244 -4.472 1.00 0.00 C ATOM 12 C ILE A 2 -0.421 1.385 -3.980 1.00 0.00 C ATOM 13 O ILE A 2 0.038 2.523 -3.866 1.00 0.00 O ATOM 14 CB ILE A 2 0.203 -0.088 -5.963 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.221 1.190 -6.836 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.093 -0.888 -6.197 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.000 0.964 -8.334 1.00 0.00 C ATOM 0 HA ILE A 2 1.501 0.619 -4.365 1.00 0.00 H new ATOM 0 HB ILE A 2 1.019 -0.742 -6.270 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.549 1.870 -6.471 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.180 1.690 -6.699 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.215 -1.079 -7.263 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.037 -1.836 -5.663 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.945 -0.315 -5.831 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.031 1.921 -8.855 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.783 0.314 -8.723 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.972 0.496 -8.492 1.00 0.00 H new ATOM 29 N VAL A 3 -1.696 1.093 -3.696 1.00 0.00 N ATOM 30 CA VAL A 3 -2.717 2.124 -3.439 1.00 0.00 C ATOM 31 C VAL A 3 -2.394 2.949 -2.195 1.00 0.00 C ATOM 32 O VAL A 3 -2.352 4.173 -2.264 1.00 0.00 O ATOM 33 CB VAL A 3 -4.136 1.517 -3.412 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.351 0.450 -2.329 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.196 2.606 -3.232 1.00 0.00 C ATOM 0 H VAL A 3 -2.051 0.139 -3.637 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.698 2.825 -4.273 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.240 1.025 -4.379 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.374 0.078 -2.383 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.656 -0.375 -2.488 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.175 0.888 -1.347 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.186 2.151 -3.216 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.023 3.130 -2.292 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.135 3.313 -4.059 1.00 0.00 H new ATOM 45 N GLU A 4 -2.073 2.298 -1.078 1.00 0.00 N ATOM 46 CA GLU A 4 -1.628 2.972 0.138 1.00 0.00 C ATOM 47 C GLU A 4 -0.240 3.587 -0.070 1.00 0.00 C ATOM 48 O GLU A 4 -0.055 4.754 0.267 1.00 0.00 O ATOM 49 CB GLU A 4 -1.702 2.020 1.350 1.00 0.00 C ATOM 50 CG GLU A 4 -0.798 0.782 1.231 1.00 0.00 C ATOM 51 CD GLU A 4 -1.031 -0.283 2.319 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.366 0.053 3.480 1.00 0.00 O ATOM 53 OE2 GLU A 4 -0.836 -1.483 2.002 1.00 0.00 O1- ATOM 0 H GLU A 4 -2.115 1.282 -0.992 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.303 3.798 0.362 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.428 2.572 2.249 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.734 1.692 1.479 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.954 0.326 0.254 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.243 1.102 1.270 1.00 0.00 H new ATOM 60 N GLN A 5 0.706 2.867 -0.694 1.00 0.00 N ATOM 61 CA GLN A 5 2.101 3.304 -0.812 1.00 0.00 C ATOM 62 C GLN A 5 2.245 4.632 -1.568 1.00 0.00 C ATOM 63 O GLN A 5 3.016 5.488 -1.128 1.00 0.00 O ATOM 64 CB GLN A 5 2.949 2.197 -1.471 1.00 0.00 C ATOM 65 CG GLN A 5 4.455 2.514 -1.549 1.00 0.00 C ATOM 66 CD GLN A 5 5.105 2.752 -0.186 1.00 0.00 C ATOM 67 OE1 GLN A 5 5.674 1.859 0.429 1.00 0.00 O ATOM 68 NE2 GLN A 5 5.044 3.955 0.344 1.00 0.00 N ATOM 0 H GLN A 5 0.522 1.964 -1.131 1.00 0.00 H new ATOM 0 HA GLN A 5 2.471 3.485 0.197 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.813 1.271 -0.913 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.574 2.020 -2.479 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.966 1.689 -2.046 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.599 3.398 -2.170 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.574 4.709 -0.156 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.467 4.133 1.255 1.00 0.00 H new ATOM 77 N CYS A 6 1.507 4.821 -2.664 1.00 0.00 N ATOM 78 CA CYS A 6 1.598 6.031 -3.484 1.00 0.00 C ATOM 79 C CYS A 6 0.628 7.147 -3.044 1.00 0.00 C ATOM 80 O CYS A 6 0.940 8.327 -3.214 1.00 0.00 O ATOM 81 CB CYS A 6 1.456 5.652 -4.959 1.00 0.00 C ATOM 82 SG CYS A 6 2.653 4.420 -5.554 1.00 0.00 S ATOM 0 H CYS A 6 0.830 4.140 -3.008 1.00 0.00 H new ATOM 0 HA CYS A 6 2.584 6.472 -3.334 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.449 5.268 -5.125 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.556 6.555 -5.562 1.00 0.00 H new ATOM 87 N CYS A 7 -0.501 6.817 -2.400 1.00 0.00 N ATOM 88 CA CYS A 7 -1.345 7.831 -1.754 1.00 0.00 C ATOM 89 C CYS A 7 -0.710 8.400 -0.461 1.00 0.00 C ATOM 90 O CYS A 7 -1.003 9.541 -0.098 1.00 0.00 O ATOM 91 CB CYS A 7 -2.737 7.246 -1.480 1.00 0.00 C ATOM 92 SG CYS A 7 -3.800 6.947 -2.924 1.00 0.00 S ATOM 0 H CYS A 7 -0.849 5.862 -2.313 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.438 8.673 -2.440 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.610 6.302 -0.950 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.263 7.922 -0.805 1.00 0.00 H new ATOM 97 N THR A 8 0.157 7.641 0.230 1.00 0.00 N ATOM 98 CA THR A 8 0.790 8.043 1.508 1.00 0.00 C ATOM 99 C THR A 8 2.218 8.603 1.367 1.00 0.00 C ATOM 100 O THR A 8 2.629 9.436 2.181 1.00 0.00 O ATOM 101 CB THR A 8 0.707 6.890 2.528 1.00 0.00 C ATOM 102 OG1 THR A 8 0.757 7.381 3.854 1.00 0.00 O ATOM 103 CG2 THR A 8 1.817 5.848 2.388 1.00 0.00 C ATOM 0 H THR A 8 0.446 6.715 -0.085 1.00 0.00 H new ATOM 0 HA THR A 8 0.215 8.889 1.885 1.00 0.00 H new ATOM 0 HB THR A 8 -0.246 6.407 2.313 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.701 6.631 4.483 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.685 5.072 3.142 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.772 5.400 1.395 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.786 6.328 2.526 1.00 0.00 H new ATOM 111 N SER A 9 2.956 8.206 0.321 1.00 0.00 N ATOM 112 CA SER A 9 4.334 8.646 0.025 1.00 0.00 C ATOM 113 C SER A 9 4.554 8.877 -1.477 1.00 0.00 C ATOM 114 O SER A 9 3.792 8.390 -2.314 1.00 0.00 O ATOM 115 CB SER A 9 5.358 7.612 0.515 1.00 0.00 C ATOM 116 OG SER A 9 5.269 7.403 1.917 1.00 0.00 O ATOM 0 H SER A 9 2.600 7.545 -0.370 1.00 0.00 H new ATOM 0 HA SER A 9 4.476 9.590 0.552 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.197 6.667 -0.004 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.363 7.948 0.261 1.00 0.00 H new ATOM 0 HG SER A 9 5.934 6.738 2.191 1.00 0.00 H new ATOM 122 N ILE A 10 5.631 9.580 -1.845 1.00 0.00 N ATOM 123 CA ILE A 10 6.032 9.756 -3.250 1.00 0.00 C ATOM 124 C ILE A 10 6.400 8.401 -3.882 1.00 0.00 C ATOM 125 O ILE A 10 7.099 7.592 -3.264 1.00 0.00 O ATOM 126 CB ILE A 10 7.167 10.804 -3.373 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.600 12.188 -2.976 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.782 10.823 -4.786 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.562 13.374 -3.112 1.00 0.00 C ATOM 0 H ILE A 10 6.250 10.043 -1.180 1.00 0.00 H new ATOM 0 HA ILE A 10 5.185 10.148 -3.813 1.00 0.00 H new ATOM 0 HB ILE A 10 7.980 10.536 -2.698 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.721 12.387 -3.588 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.262 12.137 -1.941 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.573 11.571 -4.828 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.198 9.842 -5.015 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.010 11.069 -5.515 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.056 14.290 -2.806 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.433 13.211 -2.477 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.882 13.466 -4.150 1.00 0.00 H new ATOM 141 N CYS A 11 5.956 8.180 -5.123 1.00 0.00 N ATOM 142 CA CYS A 11 6.291 7.007 -5.939 1.00 0.00 C ATOM 143 C CYS A 11 7.097 7.380 -7.197 1.00 0.00 C ATOM 144 O CYS A 11 7.090 8.529 -7.642 1.00 0.00 O ATOM 145 CB CYS A 11 5.009 6.228 -6.276 1.00 0.00 C ATOM 146 SG CYS A 11 4.462 5.134 -4.939 1.00 0.00 S ATOM 0 H CYS A 11 5.335 8.831 -5.603 1.00 0.00 H new ATOM 0 HA CYS A 11 6.945 6.358 -5.356 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.212 6.935 -6.506 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.178 5.635 -7.175 1.00 0.00 H new ATOM 151 N SER A 12 7.778 6.385 -7.776 1.00 0.00 N ATOM 152 CA SER A 12 8.541 6.482 -9.031 1.00 0.00 C ATOM 153 C SER A 12 8.022 5.485 -10.072 1.00 0.00 C ATOM 154 O SER A 12 7.463 4.444 -9.720 1.00 0.00 O ATOM 155 CB SER A 12 10.037 6.245 -8.779 1.00 0.00 C ATOM 156 OG SER A 12 10.567 7.220 -7.896 1.00 0.00 O ATOM 0 H SER A 12 7.816 5.451 -7.368 1.00 0.00 H new ATOM 0 HA SER A 12 8.405 7.491 -9.421 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.185 5.250 -8.358 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.577 6.275 -9.725 1.00 0.00 H new ATOM 0 HG SER A 12 11.520 7.046 -7.751 1.00 0.00 H new ATOM 162 N LEU A 13 8.254 5.754 -11.360 1.00 0.00 N ATOM 163 CA LEU A 13 7.772 4.921 -12.471 1.00 0.00 C ATOM 164 C LEU A 13 8.256 3.460 -12.406 1.00 0.00 C ATOM 165 O LEU A 13 7.528 2.545 -12.786 1.00 0.00 O ATOM 166 CB LEU A 13 8.117 5.597 -13.810 1.00 0.00 C ATOM 167 CG LEU A 13 9.579 5.535 -14.299 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.641 6.035 -15.742 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.526 6.400 -13.465 1.00 0.00 C ATOM 0 H LEU A 13 8.789 6.567 -11.667 1.00 0.00 H new ATOM 0 HA LEU A 13 6.688 4.849 -12.381 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.488 5.151 -14.581 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.834 6.647 -13.736 1.00 0.00 H new ATOM 0 HG LEU A 13 9.899 4.497 -14.208 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.671 5.995 -16.097 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.015 5.404 -16.373 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.281 7.063 -15.787 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.539 6.314 -13.858 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.205 7.441 -13.513 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.509 6.062 -12.429 1.00 0.00 H new ATOM 181 N TYR A 14 9.444 3.233 -11.843 1.00 0.00 N ATOM 182 CA TYR A 14 10.022 1.903 -11.626 1.00 0.00 C ATOM 183 C TYR A 14 9.211 1.059 -10.626 1.00 0.00 C ATOM 184 O TYR A 14 9.100 -0.157 -10.783 1.00 0.00 O ATOM 185 CB TYR A 14 11.465 2.082 -11.129 1.00 0.00 C ATOM 186 CG TYR A 14 12.322 3.017 -11.969 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.499 2.775 -13.346 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.927 4.143 -11.372 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.276 3.654 -14.125 1.00 0.00 C ATOM 190 CE2 TYR A 14 13.707 5.023 -12.147 1.00 0.00 C ATOM 191 CZ TYR A 14 13.885 4.780 -13.528 1.00 0.00 C ATOM 192 OH TYR A 14 14.635 5.625 -14.288 1.00 0.00 O ATOM 0 H TYR A 14 10.047 3.988 -11.516 1.00 0.00 H new ATOM 0 HA TYR A 14 10.001 1.359 -12.570 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.437 2.459 -10.107 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.946 1.104 -11.095 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.038 1.913 -13.805 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.792 4.331 -10.317 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.406 3.467 -15.181 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.169 5.883 -11.686 1.00 0.00 H new ATOM 0 HH TYR A 14 14.982 6.349 -13.726 1.00 0.00 H new ATOM 202 N GLN A 15 8.589 1.699 -9.627 1.00 0.00 N ATOM 203 CA GLN A 15 7.672 1.036 -8.691 1.00 0.00 C ATOM 204 C GLN A 15 6.364 0.676 -9.401 1.00 0.00 C ATOM 205 O GLN A 15 5.881 -0.444 -9.266 1.00 0.00 O ATOM 206 CB GLN A 15 7.389 1.935 -7.478 1.00 0.00 C ATOM 207 CG GLN A 15 8.647 2.296 -6.681 1.00 0.00 C ATOM 208 CD GLN A 15 8.282 3.238 -5.546 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.502 4.438 -5.615 1.00 0.00 O ATOM 210 NE2 GLN A 15 7.658 2.749 -4.496 1.00 0.00 N ATOM 0 H GLN A 15 8.708 2.695 -9.445 1.00 0.00 H new ATOM 0 HA GLN A 15 8.145 0.121 -8.335 1.00 0.00 H new ATOM 0 HB2 GLN A 15 6.908 2.852 -7.819 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.682 1.431 -6.819 1.00 0.00 H new ATOM 0 HG2 GLN A 15 9.108 1.392 -6.282 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.381 2.767 -7.335 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.472 1.748 -4.434 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.360 3.371 -3.744 1.00 0.00 H new ATOM 219 N LEU A 16 5.834 1.588 -10.225 1.00 0.00 N ATOM 220 CA LEU A 16 4.627 1.347 -11.022 1.00 0.00 C ATOM 221 C LEU A 16 4.793 0.178 -12.013 1.00 0.00 C ATOM 222 O LEU A 16 3.881 -0.637 -12.162 1.00 0.00 O ATOM 223 CB LEU A 16 4.201 2.646 -11.719 1.00 0.00 C ATOM 224 CG LEU A 16 3.945 3.864 -10.810 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.446 5.027 -11.663 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.910 3.607 -9.714 1.00 0.00 C ATOM 0 H LEU A 16 6.233 2.517 -10.358 1.00 0.00 H new ATOM 0 HA LEU A 16 3.829 1.039 -10.346 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.973 2.915 -12.440 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.291 2.446 -12.286 1.00 0.00 H new ATOM 0 HG LEU A 16 4.893 4.086 -10.321 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.263 5.893 -11.026 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.198 5.279 -12.410 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.520 4.741 -12.162 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.783 4.509 -9.115 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.957 3.337 -10.169 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.251 2.792 -9.075 1.00 0.00 H new ATOM 238 N GLU A 17 5.978 0.024 -12.617 1.00 0.00 N ATOM 239 CA GLU A 17 6.335 -1.162 -13.412 1.00 0.00 C ATOM 240 C GLU A 17 6.412 -2.446 -12.564 1.00 0.00 C ATOM 241 O GLU A 17 5.942 -3.499 -12.998 1.00 0.00 O ATOM 242 CB GLU A 17 7.671 -0.946 -14.140 1.00 0.00 C ATOM 243 CG GLU A 17 7.561 0.052 -15.298 1.00 0.00 C ATOM 244 CD GLU A 17 8.903 0.159 -16.046 1.00 0.00 C ATOM 245 OE1 GLU A 17 9.798 0.918 -15.601 1.00 0.00 O ATOM 246 OE2 GLU A 17 9.079 -0.527 -17.084 1.00 0.00 O1- ATOM 0 H GLU A 17 6.721 0.721 -12.569 1.00 0.00 H new ATOM 0 HA GLU A 17 5.535 -1.295 -14.141 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.414 -0.588 -13.427 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.030 -1.901 -14.523 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.778 -0.266 -15.987 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.272 1.031 -14.916 1.00 0.00 H new ATOM 253 N ASN A 18 6.941 -2.376 -11.337 1.00 0.00 N ATOM 254 CA ASN A 18 6.987 -3.521 -10.417 1.00 0.00 C ATOM 255 C ASN A 18 5.588 -3.948 -9.929 1.00 0.00 C ATOM 256 O ASN A 18 5.362 -5.139 -9.698 1.00 0.00 O ATOM 257 CB ASN A 18 7.922 -3.205 -9.233 1.00 0.00 C ATOM 258 CG ASN A 18 9.403 -3.164 -9.592 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.844 -3.560 -10.663 1.00 0.00 O ATOM 260 ND2 ASN A 18 10.235 -2.721 -8.675 1.00 0.00 N ATOM 0 H ASN A 18 7.350 -1.524 -10.953 1.00 0.00 H new ATOM 0 HA ASN A 18 7.386 -4.372 -10.969 1.00 0.00 H new ATOM 0 HB2 ASN A 18 7.637 -2.243 -8.808 1.00 0.00 H new ATOM 0 HB3 ASN A 18 7.770 -3.954 -8.456 1.00 0.00 H new ATOM 0 HD21 ASN A 18 11.238 -2.709 -8.859 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.877 -2.389 -7.779 1.00 0.00 H new ATOM 267 N TYR A 19 4.629 -3.021 -9.817 1.00 0.00 N ATOM 268 CA TYR A 19 3.244 -3.340 -9.446 1.00 0.00 C ATOM 269 C TYR A 19 2.460 -3.990 -10.598 1.00 0.00 C ATOM 270 O TYR A 19 1.622 -4.858 -10.344 1.00 0.00 O ATOM 271 CB TYR A 19 2.513 -2.081 -8.960 1.00 0.00 C ATOM 272 CG TYR A 19 3.127 -1.347 -7.778 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.487 -2.025 -6.594 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.255 0.053 -7.836 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.992 -1.302 -5.494 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.792 0.774 -6.759 1.00 0.00 C ATOM 277 CZ TYR A 19 4.167 0.097 -5.582 1.00 0.00 C ATOM 278 OH TYR A 19 4.671 0.789 -4.527 1.00 0.00 O ATOM 0 H TYR A 19 4.791 -2.027 -9.981 1.00 0.00 H new ATOM 0 HA TYR A 19 3.295 -4.067 -8.636 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.445 -1.384 -9.795 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.494 -2.361 -8.694 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.376 -3.097 -6.530 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.935 0.580 -8.723 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.246 -1.820 -4.581 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.917 1.844 -6.832 1.00 0.00 H new ATOM 0 HH TYR A 19 4.727 1.740 -4.756 1.00 0.00 H new ATOM 288 N CYS A 20 2.733 -3.611 -11.855 1.00 0.00 N ATOM 289 CA CYS A 20 2.066 -4.207 -13.020 1.00 0.00 C ATOM 290 C CYS A 20 2.688 -5.554 -13.443 1.00 0.00 C ATOM 291 O CYS A 20 1.958 -6.490 -13.774 1.00 0.00 O ATOM 292 CB CYS A 20 2.012 -3.193 -14.174 1.00 0.00 C ATOM 293 SG CYS A 20 3.513 -3.006 -15.176 1.00 0.00 S ATOM 0 H CYS A 20 3.415 -2.890 -12.091 1.00 0.00 H new ATOM 0 HA CYS A 20 1.043 -4.446 -12.732 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.195 -3.478 -14.837 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.759 -2.218 -13.757 1.00 0.00 H new ATOM 298 N ASN A 21 4.026 -5.658 -13.407 1.00 0.00 N ATOM 299 CA ASN A 21 4.858 -6.840 -13.690 1.00 0.00 C ATOM 300 C ASN A 21 4.250 -7.835 -14.700 1.00 0.00 C ATOM 301 O ASN A 21 4.979 -8.525 -15.427 1.00 0.00 O ATOM 302 CB ASN A 21 5.284 -7.508 -12.370 1.00 0.00 C ATOM 303 CG ASN A 21 4.121 -8.063 -11.563 1.00 0.00 C ATOM 304 OD1 ASN A 21 3.478 -9.034 -11.939 1.00 0.00 O ATOM 305 ND2 ASN A 21 3.810 -7.467 -10.434 1.00 0.00 N ATOM 0 H ASN A 21 4.601 -4.853 -13.159 1.00 0.00 H new ATOM 0 HA ASN A 21 5.748 -6.479 -14.205 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.980 -8.317 -12.591 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.822 -6.781 -11.762 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.033 -7.814 -9.871 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.346 -6.658 -10.120 1.00 0.00 H new ATOM 313 N PHE B 1 8.303 11.193 -16.540 1.00 0.00 N ATOM 314 CA PHE B 1 7.747 11.054 -15.192 1.00 0.00 C ATOM 315 C PHE B 1 8.359 12.073 -14.210 1.00 0.00 C ATOM 316 O PHE B 1 9.562 12.346 -14.264 1.00 0.00 O ATOM 317 CB PHE B 1 7.969 9.613 -14.707 1.00 0.00 C ATOM 318 CG PHE B 1 7.247 9.266 -13.418 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.817 9.589 -12.171 1.00 0.00 C ATOM 320 CD2 PHE B 1 5.997 8.620 -13.468 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.122 9.299 -10.983 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.329 8.284 -12.278 1.00 0.00 C ATOM 323 CZ PHE B 1 5.890 8.629 -11.036 1.00 0.00 C ATOM 0 H1 PHE B 1 8.469 10.250 -16.946 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.633 11.715 -17.140 1.00 0.00 H new ATOM 0 H3 PHE B 1 9.203 11.713 -16.493 1.00 0.00 H new ATOM 0 HA PHE B 1 6.678 11.265 -15.229 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.643 8.926 -15.488 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.038 9.451 -14.565 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.788 10.060 -12.127 1.00 0.00 H new ATOM 0 HD2 PHE B 1 5.551 8.382 -14.422 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.537 9.592 -10.030 1.00 0.00 H new ATOM 0 HE2 PHE B 1 4.385 7.761 -12.318 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.372 8.378 -10.122 1.00 0.00 H new ATOM 333 N VAL B 2 7.545 12.605 -13.288 1.00 0.00 N ATOM 334 CA VAL B 2 7.965 13.555 -12.239 1.00 0.00 C ATOM 335 C VAL B 2 7.307 13.252 -10.884 1.00 0.00 C ATOM 336 O VAL B 2 6.292 13.844 -10.515 1.00 0.00 O ATOM 337 CB VAL B 2 7.740 15.030 -12.650 1.00 0.00 C ATOM 338 CG1 VAL B 2 8.839 15.517 -13.604 1.00 0.00 C ATOM 339 CG2 VAL B 2 6.384 15.317 -13.319 1.00 0.00 C ATOM 0 H VAL B 2 6.550 12.383 -13.247 1.00 0.00 H new ATOM 0 HA VAL B 2 9.039 13.414 -12.121 1.00 0.00 H new ATOM 0 HB VAL B 2 7.763 15.568 -11.702 1.00 0.00 H new ATOM 0 HG11 VAL B 2 8.652 16.556 -13.874 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.809 15.438 -13.112 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.838 14.903 -14.504 1.00 0.00 H new ATOM 0 HG21 VAL B 2 6.319 16.376 -13.571 1.00 0.00 H new ATOM 0 HG22 VAL B 2 6.293 14.722 -14.228 1.00 0.00 H new ATOM 0 HG23 VAL B 2 5.578 15.057 -12.633 1.00 0.00 H new ATOM 349 N ASN B 3 7.941 12.361 -10.113 1.00 0.00 N ATOM 350 CA ASN B 3 7.724 12.156 -8.678 1.00 0.00 C ATOM 351 C ASN B 3 6.238 12.040 -8.249 1.00 0.00 C ATOM 352 O ASN B 3 5.451 11.297 -8.836 1.00 0.00 O ATOM 353 CB ASN B 3 8.597 13.215 -7.963 1.00 0.00 C ATOM 354 CG ASN B 3 10.079 13.066 -8.278 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.637 13.772 -9.106 1.00 0.00 O ATOM 356 ND2 ASN B 3 10.759 12.130 -7.655 1.00 0.00 N ATOM 0 H ASN B 3 8.652 11.735 -10.491 1.00 0.00 H new ATOM 0 HA ASN B 3 8.049 11.165 -8.360 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.266 14.211 -8.257 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.449 13.135 -6.886 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.748 11.995 -7.863 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.297 11.539 -6.964 1.00 0.00 H new ATOM 363 N GLN B 4 5.926 12.786 -7.193 1.00 0.00 N ATOM 364 CA GLN B 4 4.678 13.048 -6.467 1.00 0.00 C ATOM 365 C GLN B 4 3.944 11.846 -5.832 1.00 0.00 C ATOM 366 O GLN B 4 4.173 10.671 -6.129 1.00 0.00 O ATOM 367 CB GLN B 4 3.763 13.997 -7.267 1.00 0.00 C ATOM 368 CG GLN B 4 3.273 13.382 -8.580 1.00 0.00 C ATOM 369 CD GLN B 4 2.009 14.056 -9.102 1.00 0.00 C ATOM 370 OE1 GLN B 4 0.892 13.708 -8.742 1.00 0.00 O ATOM 371 NE2 GLN B 4 2.129 15.061 -9.945 1.00 0.00 N ATOM 0 H GLN B 4 6.677 13.314 -6.749 1.00 0.00 H new ATOM 0 HA GLN B 4 5.005 13.560 -5.562 1.00 0.00 H new ATOM 0 HB2 GLN B 4 2.903 14.267 -6.654 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.303 14.919 -7.482 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.060 13.460 -9.330 1.00 0.00 H new ATOM 0 HG3 GLN B 4 3.080 12.320 -8.431 1.00 0.00 H new ATOM 0 HE21 GLN B 4 3.054 15.361 -10.253 1.00 0.00 H new ATOM 0 HE22 GLN B 4 1.297 15.539 -10.290 1.00 0.00 H new ATOM 380 N HIS B 5 3.051 12.183 -4.897 1.00 0.00 N ATOM 381 CA HIS B 5 2.142 11.273 -4.184 1.00 0.00 C ATOM 382 C HIS B 5 0.948 10.877 -5.073 1.00 0.00 C ATOM 383 O HIS B 5 -0.174 11.363 -4.899 1.00 0.00 O ATOM 384 CB HIS B 5 1.661 11.926 -2.877 1.00 0.00 C ATOM 385 CG HIS B 5 2.733 12.364 -1.907 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.107 11.679 -0.748 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.396 13.558 -1.938 1.00 0.00 C ATOM 388 CE1 HIS B 5 3.988 12.470 -0.113 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.183 13.603 -0.809 1.00 0.00 N ATOM 0 H HIS B 5 2.934 13.151 -4.599 1.00 0.00 H new ATOM 0 HA HIS B 5 2.687 10.361 -3.938 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.057 12.796 -3.133 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.005 11.222 -2.365 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.318 14.319 -2.700 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.470 12.230 0.823 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.807 14.366 -0.546 1.00 0.00 H new ATOM 397 N LEU B 6 1.199 10.038 -6.080 1.00 0.00 N ATOM 398 CA LEU B 6 0.183 9.593 -7.043 1.00 0.00 C ATOM 399 C LEU B 6 -0.947 8.820 -6.350 1.00 0.00 C ATOM 400 O LEU B 6 -0.703 7.824 -5.672 1.00 0.00 O ATOM 401 CB LEU B 6 0.832 8.721 -8.129 1.00 0.00 C ATOM 402 CG LEU B 6 1.658 9.514 -9.151 1.00 0.00 C ATOM 403 CD1 LEU B 6 2.480 8.535 -9.979 1.00 0.00 C ATOM 404 CD2 LEU B 6 0.778 10.322 -10.109 1.00 0.00 C ATOM 0 H LEU B 6 2.123 9.643 -6.254 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.253 10.479 -7.505 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.475 7.982 -7.652 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.051 8.172 -8.655 1.00 0.00 H new ATOM 0 HG LEU B 6 2.289 10.209 -8.597 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.073 9.085 -10.710 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.144 7.972 -9.323 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.812 7.847 -10.497 1.00 0.00 H new ATOM 0 HD21 LEU B 6 1.409 10.865 -10.812 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.122 9.646 -10.658 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.176 11.030 -9.540 1.00 0.00 H new ATOM 416 N CYS B 7 -2.189 9.257 -6.553 1.00 0.00 N ATOM 417 CA CYS B 7 -3.359 8.703 -5.866 1.00 0.00 C ATOM 418 C CYS B 7 -4.614 8.699 -6.759 1.00 0.00 C ATOM 419 O CYS B 7 -4.713 9.479 -7.710 1.00 0.00 O ATOM 420 CB CYS B 7 -3.564 9.504 -4.572 1.00 0.00 C ATOM 421 SG CYS B 7 -4.666 8.744 -3.350 1.00 0.00 S ATOM 0 H CYS B 7 -2.415 10.010 -7.203 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.184 7.654 -5.625 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.591 9.666 -4.107 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.960 10.486 -4.832 1.00 0.00 H new ATOM 426 N GLY B 8 -5.573 7.814 -6.467 1.00 0.00 N ATOM 427 CA GLY B 8 -6.847 7.713 -7.192 1.00 0.00 C ATOM 428 C GLY B 8 -6.672 7.440 -8.692 1.00 0.00 C ATOM 429 O GLY B 8 -5.855 6.611 -9.097 1.00 0.00 O ATOM 0 H GLY B 8 -5.486 7.137 -5.709 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.445 6.915 -6.752 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.406 8.640 -7.061 1.00 0.00 H new ATOM 433 N SER B 9 -7.414 8.166 -9.527 1.00 0.00 N ATOM 434 CA SER B 9 -7.346 8.064 -10.994 1.00 0.00 C ATOM 435 C SER B 9 -5.953 8.370 -11.566 1.00 0.00 C ATOM 436 O SER B 9 -5.537 7.723 -12.526 1.00 0.00 O ATOM 437 CB SER B 9 -8.385 8.997 -11.626 1.00 0.00 C ATOM 438 OG SER B 9 -8.244 10.323 -11.132 1.00 0.00 O ATOM 0 H SER B 9 -8.093 8.855 -9.203 1.00 0.00 H new ATOM 0 HA SER B 9 -7.562 7.026 -11.245 1.00 0.00 H new ATOM 0 HB2 SER B 9 -8.270 8.994 -12.710 1.00 0.00 H new ATOM 0 HB3 SER B 9 -9.388 8.629 -11.411 1.00 0.00 H new ATOM 0 HG SER B 9 -8.916 10.901 -11.550 1.00 0.00 H new ATOM 444 N HIS B 10 -5.188 9.280 -10.949 1.00 0.00 N ATOM 445 CA HIS B 10 -3.829 9.629 -11.394 1.00 0.00 C ATOM 446 C HIS B 10 -2.845 8.468 -11.207 1.00 0.00 C ATOM 447 O HIS B 10 -1.983 8.255 -12.058 1.00 0.00 O ATOM 448 CB HIS B 10 -3.334 10.891 -10.670 1.00 0.00 C ATOM 449 CG HIS B 10 -3.973 12.168 -11.165 1.00 0.00 C ATOM 450 ND1 HIS B 10 -3.308 13.193 -11.848 1.00 0.00 N ATOM 451 CD2 HIS B 10 -5.287 12.515 -11.031 1.00 0.00 C ATOM 452 CE1 HIS B 10 -4.238 14.130 -12.109 1.00 0.00 C ATOM 453 NE2 HIS B 10 -5.433 13.747 -11.628 1.00 0.00 N ATOM 0 H HIS B 10 -5.493 9.797 -10.125 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.877 9.836 -12.463 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -3.531 10.787 -9.603 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -2.253 10.967 -10.789 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -6.061 11.936 -10.550 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -4.051 15.057 -12.630 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -6.301 14.279 -11.694 1.00 0.00 H new ATOM 461 N LEU B 11 -3.002 7.676 -10.142 1.00 0.00 N ATOM 462 CA LEU B 11 -2.207 6.467 -9.891 1.00 0.00 C ATOM 463 C LEU B 11 -2.499 5.363 -10.923 1.00 0.00 C ATOM 464 O LEU B 11 -1.573 4.735 -11.439 1.00 0.00 O ATOM 465 CB LEU B 11 -2.499 6.017 -8.448 1.00 0.00 C ATOM 466 CG LEU B 11 -1.719 4.802 -7.917 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.206 4.987 -8.025 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.099 4.590 -6.451 1.00 0.00 C ATOM 0 H LEU B 11 -3.696 7.859 -9.417 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.144 6.682 -10.002 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.303 6.860 -7.785 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.563 5.794 -8.373 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.982 3.937 -8.525 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.297 4.102 -7.637 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.069 5.132 -9.070 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.096 5.859 -7.446 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.556 3.732 -6.055 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.841 5.479 -5.876 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.171 4.407 -6.376 1.00 0.00 H new ATOM 480 N VAL B 12 -3.776 5.173 -11.272 1.00 0.00 N ATOM 481 CA VAL B 12 -4.213 4.213 -12.302 1.00 0.00 C ATOM 482 C VAL B 12 -3.728 4.633 -13.693 1.00 0.00 C ATOM 483 O VAL B 12 -3.207 3.804 -14.437 1.00 0.00 O ATOM 484 CB VAL B 12 -5.746 4.035 -12.278 1.00 0.00 C ATOM 485 CG1 VAL B 12 -6.236 3.054 -13.353 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.215 3.492 -10.921 1.00 0.00 C ATOM 0 H VAL B 12 -4.547 5.686 -10.845 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.760 3.249 -12.071 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.162 5.025 -12.468 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.321 2.963 -13.295 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.955 3.424 -14.339 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.781 2.077 -13.189 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.299 3.376 -10.930 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.748 2.525 -10.735 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.932 4.189 -10.133 1.00 0.00 H new ATOM 496 N GLU B 13 -3.824 5.918 -14.042 1.00 0.00 N ATOM 497 CA GLU B 13 -3.323 6.432 -15.325 1.00 0.00 C ATOM 498 C GLU B 13 -1.792 6.358 -15.425 1.00 0.00 C ATOM 499 O GLU B 13 -1.272 5.951 -16.464 1.00 0.00 O ATOM 500 CB GLU B 13 -3.814 7.869 -15.563 1.00 0.00 C ATOM 501 CG GLU B 13 -5.294 7.908 -15.967 1.00 0.00 C ATOM 502 CD GLU B 13 -5.751 9.347 -16.273 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.504 9.836 -17.403 1.00 0.00 O ATOM 504 OE2 GLU B 13 -6.373 9.999 -15.399 1.00 0.00 O1- ATOM 0 H GLU B 13 -4.249 6.631 -13.449 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.726 5.789 -16.107 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.669 8.457 -14.657 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.212 8.334 -16.344 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.451 7.280 -16.844 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.904 7.493 -15.164 1.00 0.00 H new ATOM 511 N ALA B 14 -1.054 6.676 -14.357 1.00 0.00 N ATOM 512 CA ALA B 14 0.410 6.661 -14.377 1.00 0.00 C ATOM 513 C ALA B 14 0.996 5.253 -14.597 1.00 0.00 C ATOM 514 O ALA B 14 1.972 5.104 -15.339 1.00 0.00 O ATOM 515 CB ALA B 14 0.919 7.283 -13.075 1.00 0.00 C ATOM 0 H ALA B 14 -1.453 6.950 -13.459 1.00 0.00 H new ATOM 0 HA ALA B 14 0.749 7.248 -15.230 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.009 7.280 -13.072 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.558 8.309 -12.996 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.553 6.704 -12.227 1.00 0.00 H new ATOM 521 N LEU B 15 0.388 4.210 -14.013 1.00 0.00 N ATOM 522 CA LEU B 15 0.849 2.827 -14.196 1.00 0.00 C ATOM 523 C LEU B 15 0.420 2.275 -15.563 1.00 0.00 C ATOM 524 O LEU B 15 1.187 1.567 -16.213 1.00 0.00 O ATOM 525 CB LEU B 15 0.453 1.950 -12.987 1.00 0.00 C ATOM 526 CG LEU B 15 -1.015 1.481 -12.903 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.290 0.204 -13.706 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.389 1.166 -11.455 1.00 0.00 C ATOM 0 H LEU B 15 -0.428 4.300 -13.407 1.00 0.00 H new ATOM 0 HA LEU B 15 1.939 2.809 -14.217 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.090 1.066 -12.989 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.682 2.506 -12.078 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.603 2.301 -13.315 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.340 -0.071 -13.604 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.061 0.379 -14.757 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.665 -0.605 -13.328 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.427 0.836 -11.411 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.741 0.376 -11.075 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.266 2.061 -10.845 1.00 0.00 H new ATOM 540 N TYR B 16 -0.764 2.663 -16.050 1.00 0.00 N ATOM 541 CA TYR B 16 -1.226 2.353 -17.406 1.00 0.00 C ATOM 542 C TYR B 16 -0.294 2.958 -18.473 1.00 0.00 C ATOM 543 O TYR B 16 0.024 2.294 -19.459 1.00 0.00 O ATOM 544 CB TYR B 16 -2.674 2.850 -17.558 1.00 0.00 C ATOM 545 CG TYR B 16 -3.074 3.206 -18.974 1.00 0.00 C ATOM 546 CD1 TYR B 16 -3.425 2.200 -19.894 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.022 4.554 -19.380 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.713 2.543 -21.230 1.00 0.00 C ATOM 549 CE2 TYR B 16 -3.310 4.901 -20.714 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.651 3.893 -21.643 1.00 0.00 C ATOM 551 OH TYR B 16 -3.880 4.206 -22.949 1.00 0.00 O ATOM 0 H TYR B 16 -1.435 3.207 -15.507 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.202 1.274 -17.562 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.349 2.079 -17.187 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.812 3.726 -16.925 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.473 1.169 -19.577 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.761 5.322 -18.667 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.981 1.774 -21.939 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.270 5.934 -21.026 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.802 5.175 -23.072 1.00 0.00 H new ATOM 561 N LEU B 17 0.196 4.183 -18.260 1.00 0.00 N ATOM 562 CA LEU B 17 1.065 4.886 -19.207 1.00 0.00 C ATOM 563 C LEU B 17 2.455 4.248 -19.302 1.00 0.00 C ATOM 564 O LEU B 17 2.960 4.038 -20.404 1.00 0.00 O ATOM 565 CB LEU B 17 1.190 6.359 -18.786 1.00 0.00 C ATOM 566 CG LEU B 17 -0.002 7.246 -19.194 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.102 8.604 -18.498 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.051 7.493 -20.705 1.00 0.00 C ATOM 0 H LEU B 17 -0.002 4.720 -17.416 1.00 0.00 H new ATOM 0 HA LEU B 17 0.610 4.815 -20.195 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.306 6.405 -17.703 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.099 6.772 -19.222 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.907 6.717 -18.896 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.743 9.228 -18.789 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.092 8.461 -17.417 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.032 9.092 -18.790 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.908 8.123 -20.943 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.865 7.992 -21.022 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.145 6.540 -21.227 1.00 0.00 H new ATOM 580 N VAL B 18 3.069 3.921 -18.160 1.00 0.00 N ATOM 581 CA VAL B 18 4.422 3.339 -18.118 1.00 0.00 C ATOM 582 C VAL B 18 4.435 1.862 -18.532 1.00 0.00 C ATOM 583 O VAL B 18 5.380 1.408 -19.178 1.00 0.00 O ATOM 584 CB VAL B 18 5.051 3.569 -16.732 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.457 2.707 -15.620 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.554 3.312 -16.737 1.00 0.00 C ATOM 0 H VAL B 18 2.647 4.050 -17.240 1.00 0.00 H new ATOM 0 HA VAL B 18 5.037 3.853 -18.857 1.00 0.00 H new ATOM 0 HB VAL B 18 4.828 4.615 -16.524 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.957 2.933 -14.678 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.392 2.919 -15.525 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.597 1.654 -15.862 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.956 3.486 -15.739 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.746 2.280 -17.030 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.036 3.986 -17.445 1.00 0.00 H new ATOM 596 N CYS B 19 3.378 1.115 -18.201 1.00 0.00 N ATOM 597 CA CYS B 19 3.314 -0.336 -18.418 1.00 0.00 C ATOM 598 C CYS B 19 2.681 -0.714 -19.772 1.00 0.00 C ATOM 599 O CYS B 19 3.107 -1.674 -20.418 1.00 0.00 O ATOM 600 CB CYS B 19 2.583 -0.973 -17.231 1.00 0.00 C ATOM 601 SG CYS B 19 2.826 -2.760 -17.079 1.00 0.00 S ATOM 0 H CYS B 19 2.537 1.501 -17.772 1.00 0.00 H new ATOM 0 HA CYS B 19 4.329 -0.730 -18.471 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.919 -0.493 -16.312 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.516 -0.770 -17.325 1.00 0.00 H new ATOM 606 N GLY B 20 1.699 0.070 -20.232 1.00 0.00 N ATOM 607 CA GLY B 20 1.024 -0.056 -21.530 1.00 0.00 C ATOM 608 C GLY B 20 1.611 0.830 -22.638 1.00 0.00 C ATOM 609 O GLY B 20 0.903 1.160 -23.593 1.00 0.00 O ATOM 0 H GLY B 20 1.335 0.848 -19.682 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.071 -1.097 -21.851 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -0.030 0.192 -21.403 1.00 0.00 H new