USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 190 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 Single : A 1 LYS N :NH3+ 156:sc= -0.0167 (180deg=-0.648) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.526 K(o=-0.53,f=-2.8!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -159:sc= -0.0291 (180deg=-0.28) USER MOD Single : A 12 HIS : no HE2:sc= -7.29! C(o=-7.3!,f=-5.5!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 1.677 1.224 -2.074 1.00 0.00 C ATOM 4 O LYS A 1 0.604 1.792 -1.874 1.00 0.00 O ATOM 5 CB LYS A 1 1.887 -1.328 -1.982 1.00 0.00 C ATOM 6 CG LYS A 1 3.199 -2.113 -2.038 1.00 0.00 C ATOM 7 CD LYS A 1 3.350 -3.017 -0.812 1.00 0.00 C ATOM 8 CE LYS A 1 4.019 -2.269 0.342 1.00 0.00 C ATOM 9 NZ LYS A 1 4.467 -3.219 1.385 1.00 0.00 N ATOM 0 H1 LYS A 1 1.264 -0.971 0.368 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.808 0.604 0.695 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.367 0.366 -0.171 1.00 0.00 H new ATOM 0 HA LYS A 1 3.142 0.081 -1.047 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.124 -1.923 -1.480 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.529 -1.139 -2.994 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.227 -2.717 -2.945 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.039 -1.421 -2.090 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.370 -3.376 -0.498 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.942 -3.894 -1.073 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.871 -1.701 -0.031 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.320 -1.551 0.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.919 -2.695 2.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.647 -3.743 1.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.150 -3.888 0.975 1.00 0.00 H new ATOM 23 N ASN A 2 2.563 1.594 -2.986 1.00 0.00 N ATOM 24 CA ASN A 2 2.319 2.739 -3.846 1.00 0.00 C ATOM 25 C ASN A 2 1.024 2.517 -4.629 1.00 0.00 C ATOM 26 O ASN A 2 0.191 1.701 -4.240 1.00 0.00 O ATOM 27 CB ASN A 2 3.456 2.924 -4.853 1.00 0.00 C ATOM 28 CG ASN A 2 3.841 4.400 -4.980 1.00 0.00 C ATOM 29 OD1 ASN A 2 3.547 5.221 -4.127 1.00 0.00 O ATOM 30 ND2 ASN A 2 4.513 4.689 -6.091 1.00 0.00 N ATOM 0 H ASN A 2 3.452 1.121 -3.148 1.00 0.00 H new ATOM 0 HA ASN A 2 2.249 3.625 -3.215 1.00 0.00 H new ATOM 0 HB2 ASN A 2 4.323 2.344 -4.538 1.00 0.00 H new ATOM 0 HB3 ASN A 2 3.151 2.539 -5.826 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.815 5.647 -6.270 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.726 3.953 -6.764 1.00 0.00 H new ATOM 37 N LEU A 3 0.896 3.258 -5.720 1.00 0.00 N ATOM 38 CA LEU A 3 -0.284 3.152 -6.562 1.00 0.00 C ATOM 39 C LEU A 3 0.148 2.909 -8.010 1.00 0.00 C ATOM 40 O LEU A 3 1.289 2.526 -8.265 1.00 0.00 O ATOM 41 CB LEU A 3 -1.181 4.378 -6.386 1.00 0.00 C ATOM 42 CG LEU A 3 -2.538 4.128 -5.725 1.00 0.00 C ATOM 43 CD1 LEU A 3 -3.219 2.894 -6.323 1.00 0.00 C ATOM 44 CD2 LEU A 3 -2.398 4.025 -4.205 1.00 0.00 C ATOM 0 H LEU A 3 1.589 3.934 -6.040 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.890 2.297 -6.261 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.641 5.116 -5.793 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.353 4.821 -7.367 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.181 4.984 -5.931 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.182 2.738 -5.836 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.373 3.045 -7.391 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.588 2.019 -6.168 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.377 3.847 -3.761 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.731 3.199 -3.956 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.985 4.955 -3.814 1.00 0.00 H new ATOM 56 N ARG A 4 -0.786 3.143 -8.920 1.00 0.00 N ATOM 57 CA ARG A 4 -0.516 2.955 -10.335 1.00 0.00 C ATOM 58 C ARG A 4 -0.827 1.515 -10.748 1.00 0.00 C ATOM 59 O ARG A 4 -1.646 0.848 -10.119 1.00 0.00 O ATOM 60 CB ARG A 4 0.945 3.269 -10.663 1.00 0.00 C ATOM 61 CG ARG A 4 1.074 3.885 -12.058 1.00 0.00 C ATOM 62 CD ARG A 4 1.634 5.307 -11.980 1.00 0.00 C ATOM 63 NE ARG A 4 0.850 6.208 -12.853 1.00 0.00 N ATOM 64 CZ ARG A 4 1.138 7.502 -13.049 1.00 0.00 C ATOM 65 NH1 ARG A 4 2.193 8.054 -12.433 1.00 0.00 N ATOM 66 NH2 ARG A 4 0.371 8.244 -13.859 1.00 0.00 N ATOM 0 H ARG A 4 -1.731 3.461 -8.705 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.156 3.641 -10.889 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.349 3.956 -9.919 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.538 2.356 -10.608 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.727 3.266 -12.674 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.099 3.901 -12.544 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.600 5.664 -10.951 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.681 5.312 -12.285 1.00 0.00 H new ATOM 0 HE ARG A 4 0.040 5.820 -13.336 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.776 7.489 -11.815 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.413 9.039 -12.582 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.432 7.824 -14.327 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.590 9.229 -14.008 1.00 0.00 H new ATOM 80 N ARG A 5 -0.155 1.078 -11.804 1.00 0.00 N ATOM 81 CA ARG A 5 -0.350 -0.271 -12.308 1.00 0.00 C ATOM 82 C ARG A 5 -0.468 -1.260 -11.147 1.00 0.00 C ATOM 83 O ARG A 5 -1.117 -2.297 -11.274 1.00 0.00 O ATOM 84 CB ARG A 5 0.810 -0.693 -13.212 1.00 0.00 C ATOM 85 CG ARG A 5 0.333 -1.652 -14.304 1.00 0.00 C ATOM 86 CD ARG A 5 1.392 -1.809 -15.398 1.00 0.00 C ATOM 87 NE ARG A 5 0.738 -2.019 -16.709 1.00 0.00 N ATOM 88 CZ ARG A 5 0.264 -1.030 -17.479 1.00 0.00 C ATOM 89 NH1 ARG A 5 0.368 0.243 -17.074 1.00 0.00 N ATOM 90 NH2 ARG A 5 -0.314 -1.314 -18.654 1.00 0.00 N ATOM 0 H ARG A 5 0.524 1.634 -12.324 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.272 -0.278 -12.890 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.259 0.189 -13.668 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.585 -1.173 -12.615 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.110 -2.625 -13.866 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.594 -1.279 -14.741 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.023 -0.921 -15.435 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.043 -2.653 -15.168 1.00 0.00 H new ATOM 0 HE ARG A 5 0.642 -2.976 -17.048 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.808 0.459 -16.180 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.007 0.996 -17.660 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.393 -2.283 -18.962 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.675 -0.561 -19.240 1.00 0.00 H new ATOM 104 N ILE A 6 0.168 -0.903 -10.040 1.00 0.00 N ATOM 105 CA ILE A 6 0.142 -1.747 -8.857 1.00 0.00 C ATOM 106 C ILE A 6 -1.200 -2.479 -8.788 1.00 0.00 C ATOM 107 O ILE A 6 -1.266 -3.620 -8.334 1.00 0.00 O ATOM 108 CB ILE A 6 0.459 -0.925 -7.607 1.00 0.00 C ATOM 109 CG1 ILE A 6 1.915 -0.454 -7.615 1.00 0.00 C ATOM 110 CG2 ILE A 6 0.116 -1.705 -6.336 1.00 0.00 C ATOM 111 CD1 ILE A 6 2.438 -0.264 -6.189 1.00 0.00 C ATOM 0 H ILE A 6 0.704 -0.041 -9.938 1.00 0.00 H new ATOM 0 HA ILE A 6 0.919 -2.509 -8.915 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.168 -0.033 -7.617 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.534 -1.182 -8.139 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.994 0.485 -8.163 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.351 -1.098 -5.462 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.947 -1.948 -6.334 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.699 -2.626 -6.306 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.475 0.071 -6.223 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.832 0.483 -5.676 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.380 -1.210 -5.651 1.00 0.00 H new ATOM 123 N THR A 7 -2.237 -1.792 -9.245 1.00 0.00 N ATOM 124 CA THR A 7 -3.573 -2.363 -9.240 1.00 0.00 C ATOM 125 C THR A 7 -3.515 -3.860 -9.548 1.00 0.00 C ATOM 126 O THR A 7 -4.315 -4.636 -9.028 1.00 0.00 O ATOM 127 CB THR A 7 -4.429 -1.571 -10.231 1.00 0.00 C ATOM 128 OG1 THR A 7 -5.193 -0.695 -9.408 1.00 0.00 O ATOM 129 CG2 THR A 7 -5.479 -2.442 -10.924 1.00 0.00 C ATOM 0 H THR A 7 -2.179 -0.846 -9.621 1.00 0.00 H new ATOM 0 HA THR A 7 -4.033 -2.284 -8.255 1.00 0.00 H new ATOM 0 HB THR A 7 -3.785 -1.113 -10.981 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.775 -0.143 -9.970 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.059 -1.831 -11.616 1.00 0.00 H new ATOM 0 HG22 THR A 7 -4.983 -3.242 -11.474 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.144 -2.874 -10.176 1.00 0.00 H new ATOM 137 N ARG A 8 -2.559 -4.221 -10.392 1.00 0.00 N ATOM 138 CA ARG A 8 -2.386 -5.612 -10.776 1.00 0.00 C ATOM 139 C ARG A 8 -1.966 -6.448 -9.565 1.00 0.00 C ATOM 140 O ARG A 8 -2.547 -7.499 -9.300 1.00 0.00 O ATOM 141 CB ARG A 8 -1.331 -5.753 -11.874 1.00 0.00 C ATOM 142 CG ARG A 8 -1.684 -6.893 -12.831 1.00 0.00 C ATOM 143 CD ARG A 8 -0.455 -7.750 -13.141 1.00 0.00 C ATOM 144 NE ARG A 8 -0.522 -9.021 -12.386 1.00 0.00 N ATOM 145 CZ ARG A 8 0.538 -9.799 -12.129 1.00 0.00 C ATOM 146 NH1 ARG A 8 1.753 -9.441 -12.565 1.00 0.00 N ATOM 147 NH2 ARG A 8 0.383 -10.936 -11.436 1.00 0.00 N ATOM 0 H ARG A 8 -1.896 -3.575 -10.820 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.341 -5.972 -11.158 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.252 -4.818 -12.429 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.356 -5.940 -11.424 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.463 -7.515 -12.390 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.089 -6.483 -13.756 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.404 -7.955 -14.210 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.453 -7.208 -12.877 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.432 -9.324 -12.040 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.871 -8.576 -13.093 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.560 -10.033 -12.369 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.542 -11.209 -11.104 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.190 -11.528 -11.240 1.00 0.00 H new ATOM 161 N LYS A 9 -0.960 -5.949 -8.862 1.00 0.00 N ATOM 162 CA LYS A 9 -0.456 -6.637 -7.685 1.00 0.00 C ATOM 163 C LYS A 9 -1.551 -6.685 -6.619 1.00 0.00 C ATOM 164 O LYS A 9 -1.609 -7.622 -5.824 1.00 0.00 O ATOM 165 CB LYS A 9 0.845 -5.991 -7.203 1.00 0.00 C ATOM 166 CG LYS A 9 2.049 -6.546 -7.966 1.00 0.00 C ATOM 167 CD LYS A 9 3.155 -6.982 -7.003 1.00 0.00 C ATOM 168 CE LYS A 9 4.083 -5.812 -6.669 1.00 0.00 C ATOM 169 NZ LYS A 9 4.938 -5.480 -7.831 1.00 0.00 N ATOM 0 H LYS A 9 -0.480 -5.077 -9.085 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.202 -7.669 -7.927 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.791 -4.911 -7.339 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.971 -6.172 -6.136 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.738 -7.394 -8.576 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.434 -5.787 -8.647 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.712 -7.372 -6.087 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.732 -7.793 -7.449 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.492 -4.941 -6.384 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.707 -6.068 -5.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.777 -4.958 -7.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.237 -6.357 -8.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.401 -4.892 -8.500 1.00 0.00 H new ATOM 183 N ILE A 10 -2.394 -5.662 -6.636 1.00 0.00 N ATOM 184 CA ILE A 10 -3.485 -5.576 -5.680 1.00 0.00 C ATOM 185 C ILE A 10 -4.389 -6.801 -5.832 1.00 0.00 C ATOM 186 O ILE A 10 -4.696 -7.476 -4.850 1.00 0.00 O ATOM 187 CB ILE A 10 -4.224 -4.244 -5.829 1.00 0.00 C ATOM 188 CG1 ILE A 10 -3.243 -3.070 -5.828 1.00 0.00 C ATOM 189 CG2 ILE A 10 -5.302 -4.092 -4.754 1.00 0.00 C ATOM 190 CD1 ILE A 10 -2.909 -2.636 -4.399 1.00 0.00 C ATOM 0 H ILE A 10 -2.343 -4.886 -7.296 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.100 -5.588 -4.660 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.730 -4.240 -6.795 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.329 -3.355 -6.348 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.673 -2.231 -6.375 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.812 -3.137 -4.883 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.024 -4.904 -4.845 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.840 -4.126 -3.768 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.210 -1.800 -4.427 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.822 -2.329 -3.889 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.457 -3.470 -3.862 1.00 0.00 H new ATOM 202 N ILE A 11 -4.790 -7.051 -7.069 1.00 0.00 N ATOM 203 CA ILE A 11 -5.652 -8.183 -7.362 1.00 0.00 C ATOM 204 C ILE A 11 -4.870 -9.481 -7.157 1.00 0.00 C ATOM 205 O ILE A 11 -5.435 -10.492 -6.741 1.00 0.00 O ATOM 206 CB ILE A 11 -6.261 -8.046 -8.759 1.00 0.00 C ATOM 207 CG1 ILE A 11 -5.170 -8.022 -9.832 1.00 0.00 C ATOM 208 CG2 ILE A 11 -7.173 -6.820 -8.842 1.00 0.00 C ATOM 209 CD1 ILE A 11 -5.771 -8.193 -11.229 1.00 0.00 C ATOM 0 H ILE A 11 -4.534 -6.489 -7.881 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.496 -8.207 -6.673 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.881 -8.922 -8.949 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.624 -7.080 -9.780 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.450 -8.818 -9.642 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.593 -6.746 -9.845 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.981 -6.918 -8.117 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.596 -5.922 -8.623 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.974 -8.172 -11.973 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.295 -9.147 -11.285 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.472 -7.382 -11.425 1.00 0.00 H new ATOM 221 N HIS A 12 -3.582 -9.412 -7.459 1.00 0.00 N ATOM 222 CA HIS A 12 -2.716 -10.570 -7.313 1.00 0.00 C ATOM 223 C HIS A 12 -2.720 -11.033 -5.854 1.00 0.00 C ATOM 224 O HIS A 12 -3.005 -12.195 -5.569 1.00 0.00 O ATOM 225 CB HIS A 12 -1.310 -10.266 -7.834 1.00 0.00 C ATOM 226 CG HIS A 12 -0.242 -11.187 -7.294 1.00 0.00 C ATOM 227 ND1 HIS A 12 0.749 -11.735 -8.089 1.00 0.00 N ATOM 228 CD2 HIS A 12 -0.020 -11.648 -6.029 1.00 0.00 C ATOM 229 CE1 HIS A 12 1.526 -12.491 -7.328 1.00 0.00 C ATOM 230 NE2 HIS A 12 1.048 -12.437 -6.052 1.00 0.00 N ATOM 0 H HIS A 12 -3.117 -8.572 -7.804 1.00 0.00 H new ATOM 0 HA HIS A 12 -3.096 -11.392 -7.920 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.315 -10.331 -8.922 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.053 -9.238 -7.577 1.00 0.00 H new ATOM 0 HD1 HIS A 12 0.862 -11.583 -9.091 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.612 -11.411 -5.157 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.387 -13.052 -7.660 1.00 0.00 H new ATOM 239 N ILE A 13 -2.400 -10.100 -4.970 1.00 0.00 N ATOM 240 CA ILE A 13 -2.363 -10.398 -3.548 1.00 0.00 C ATOM 241 C ILE A 13 -3.591 -11.229 -3.174 1.00 0.00 C ATOM 242 O ILE A 13 -3.462 -12.366 -2.722 1.00 0.00 O ATOM 243 CB ILE A 13 -2.221 -9.110 -2.734 1.00 0.00 C ATOM 244 CG1 ILE A 13 -1.021 -8.289 -3.213 1.00 0.00 C ATOM 245 CG2 ILE A 13 -2.147 -9.413 -1.237 1.00 0.00 C ATOM 246 CD1 ILE A 13 0.117 -8.336 -2.192 1.00 0.00 C ATOM 0 H ILE A 13 -2.164 -9.137 -5.210 1.00 0.00 H new ATOM 0 HA ILE A 13 -1.486 -10.998 -3.307 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.112 -8.503 -2.896 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.671 -8.674 -4.171 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.325 -7.255 -3.377 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.046 -8.481 -0.682 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.057 -9.925 -0.924 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -1.285 -10.049 -1.037 1.00 0.00 H new ATOM 0 HD11 ILE A 13 0.957 -7.745 -2.556 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.229 -7.928 -1.242 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.435 -9.369 -2.049 1.00 0.00 H new ATOM 258 N ILE A 14 -4.756 -10.630 -3.375 1.00 0.00 N ATOM 259 CA ILE A 14 -6.006 -11.301 -3.064 1.00 0.00 C ATOM 260 C ILE A 14 -6.021 -12.678 -3.730 1.00 0.00 C ATOM 261 O ILE A 14 -6.438 -13.662 -3.121 1.00 0.00 O ATOM 262 CB ILE A 14 -7.197 -10.420 -3.448 1.00 0.00 C ATOM 263 CG1 ILE A 14 -6.930 -8.955 -3.099 1.00 0.00 C ATOM 264 CG2 ILE A 14 -8.489 -10.935 -2.810 1.00 0.00 C ATOM 265 CD1 ILE A 14 -6.079 -8.839 -1.832 1.00 0.00 C ATOM 0 H ILE A 14 -4.860 -9.687 -3.750 1.00 0.00 H new ATOM 0 HA ILE A 14 -6.093 -11.465 -1.990 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.328 -10.475 -4.529 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.420 -8.467 -3.930 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.876 -8.434 -2.955 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.319 -10.291 -3.099 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -8.683 -11.952 -3.151 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -8.386 -10.929 -1.725 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.904 -7.787 -1.606 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -6.602 -9.307 -0.998 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.124 -9.340 -1.988 1.00 0.00 H new ATOM 277 N LYS A 15 -5.559 -12.705 -4.972 1.00 0.00 N ATOM 278 CA LYS A 15 -5.514 -13.945 -5.727 1.00 0.00 C ATOM 279 C LYS A 15 -4.341 -14.795 -5.234 1.00 0.00 C ATOM 280 O LYS A 15 -4.197 -15.951 -5.629 1.00 0.00 O ATOM 281 CB LYS A 15 -5.475 -13.657 -7.229 1.00 0.00 C ATOM 282 CG LYS A 15 -6.757 -14.136 -7.913 1.00 0.00 C ATOM 283 CD LYS A 15 -7.049 -13.312 -9.169 1.00 0.00 C ATOM 284 CE LYS A 15 -7.741 -11.994 -8.811 1.00 0.00 C ATOM 285 NZ LYS A 15 -8.018 -11.207 -10.033 1.00 0.00 N ATOM 0 H LYS A 15 -5.213 -11.887 -5.474 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.422 -14.525 -5.560 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.348 -12.587 -7.395 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.613 -14.153 -7.676 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.660 -15.189 -8.179 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.594 -14.058 -7.220 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.118 -13.106 -9.698 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.681 -13.886 -9.847 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.673 -12.197 -8.283 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.110 -11.417 -8.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.487 -10.316 -9.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.124 -10.998 -10.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.638 -11.753 -10.665 1.00 0.00 H new ATOM 299 N LYS A 16 -3.532 -14.189 -4.376 1.00 0.00 N ATOM 300 CA LYS A 16 -2.377 -14.876 -3.825 1.00 0.00 C ATOM 301 C LYS A 16 -2.557 -15.036 -2.314 1.00 0.00 C ATOM 302 O LYS A 16 -2.174 -16.056 -1.744 1.00 0.00 O ATOM 303 CB LYS A 16 -1.086 -14.153 -4.217 1.00 0.00 C ATOM 304 CG LYS A 16 -0.159 -15.078 -5.008 1.00 0.00 C ATOM 305 CD LYS A 16 -0.131 -16.480 -4.397 1.00 0.00 C ATOM 306 CE LYS A 16 1.296 -17.029 -4.348 1.00 0.00 C ATOM 307 NZ LYS A 16 1.293 -18.498 -4.525 1.00 0.00 N ATOM 0 H LYS A 16 -3.654 -13.230 -4.050 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.294 -15.878 -4.245 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.325 -13.273 -4.815 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.576 -13.800 -3.321 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.494 -15.136 -6.044 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.849 -14.663 -5.022 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.548 -16.450 -3.390 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.762 -17.149 -4.983 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.898 -16.564 -5.129 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.758 -16.773 -3.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.270 -18.854 -4.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.736 -18.938 -3.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.871 -18.736 -5.445 1.00 0.00 H new ATOM 321 N TYR A 17 -3.142 -14.012 -1.708 1.00 0.00 N ATOM 322 CA TYR A 17 -3.378 -14.026 -0.275 1.00 0.00 C ATOM 323 C TYR A 17 -4.825 -14.412 0.039 1.00 0.00 C ATOM 324 O TYR A 17 -5.079 -15.178 0.968 1.00 0.00 O ATOM 325 CB TYR A 17 -3.128 -12.596 0.208 1.00 0.00 C ATOM 326 CG TYR A 17 -1.815 -12.418 0.972 1.00 0.00 C ATOM 327 CD1 TYR A 17 -0.621 -12.797 0.392 1.00 0.00 C ATOM 328 CD2 TYR A 17 -1.823 -11.878 2.242 1.00 0.00 C ATOM 329 CE1 TYR A 17 0.615 -12.629 1.111 1.00 0.00 C ATOM 330 CE2 TYR A 17 -0.587 -11.710 2.962 1.00 0.00 C ATOM 331 CZ TYR A 17 0.571 -12.094 2.361 1.00 0.00 C ATOM 332 OH TYR A 17 1.738 -11.935 3.040 1.00 0.00 O ATOM 0 H TYR A 17 -3.459 -13.168 -2.184 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.728 -14.752 0.214 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -3.129 -11.927 -0.653 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.954 -12.291 0.850 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.614 -13.220 -0.602 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -2.757 -11.581 2.696 1.00 0.00 H new ATOM 0 HE1 TYR A 17 1.556 -12.921 0.668 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.580 -11.289 3.956 1.00 0.00 H new ATOM 0 HH TYR A 17 1.554 -11.541 3.918 1.00 0.00 H new ATOM 342 N GLY A 18 -5.734 -13.865 -0.753 1.00 0.00 N ATOM 343 CA GLY A 18 -7.149 -14.142 -0.572 1.00 0.00 C ATOM 344 C GLY A 18 -7.478 -14.371 0.905 1.00 0.00 C ATOM 345 O GLY A 18 -8.326 -15.199 1.235 1.00 0.00 O ATOM 0 H GLY A 18 -5.519 -13.231 -1.522 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.738 -13.309 -0.955 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.428 -15.022 -1.151 1.00 0.00 H new TER 349 GLY A 18