USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 VAL N :NH3+ -114:sc= -0.0476 (180deg=-0.305) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 171:sc= -0.012 (180deg=-0.139) USER MOD Single : A 16 SER OG : rot -19:sc= -0.383 USER MOD Single : A 17 GLN : amide:sc= 0.523 K(o=0.52,f=-6.7!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 178:sc= 2.36 (180deg=2.3) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -4.628 -0.113 -6.488 1.00 0.00 N ATOM 2 CA VAL A 1 -5.628 0.809 -5.919 1.00 0.00 C ATOM 3 C VAL A 1 -5.287 2.215 -6.400 1.00 0.00 C ATOM 4 O VAL A 1 -4.168 2.387 -6.872 1.00 0.00 O ATOM 5 CB VAL A 1 -5.635 0.754 -4.380 1.00 0.00 C ATOM 6 CG1 VAL A 1 -6.084 -0.626 -3.881 1.00 0.00 C ATOM 7 CG2 VAL A 1 -4.266 1.100 -3.774 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.092 -0.757 -7.160 1.00 0.00 H new ATOM 0 H2 VAL A 1 -3.894 0.433 -6.982 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.192 -0.667 -5.723 1.00 0.00 H new ATOM 0 HA VAL A 1 -6.625 0.519 -6.250 1.00 0.00 H new ATOM 0 HB VAL A 1 -6.348 1.509 -4.049 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -6.080 -0.638 -2.791 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.091 -0.834 -4.242 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -5.400 -1.388 -4.255 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -4.325 1.047 -2.687 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -3.520 0.391 -4.132 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -3.980 2.109 -4.073 1.00 0.00 H new ATOM 19 N GLY A 2 -6.193 3.187 -6.265 1.00 0.00 N ATOM 20 CA GLY A 2 -5.880 4.584 -6.552 1.00 0.00 C ATOM 21 C GLY A 2 -4.958 5.163 -5.478 1.00 0.00 C ATOM 22 O GLY A 2 -4.024 5.898 -5.778 1.00 0.00 O ATOM 0 H GLY A 2 -7.152 3.028 -5.957 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.402 4.662 -7.529 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.801 5.166 -6.600 1.00 0.00 H new ATOM 26 N GLU A 3 -5.229 4.818 -4.218 1.00 0.00 N ATOM 27 CA GLU A 3 -4.476 5.180 -3.040 1.00 0.00 C ATOM 28 C GLU A 3 -4.959 4.220 -1.950 1.00 0.00 C ATOM 29 O GLU A 3 -5.959 3.531 -2.164 1.00 0.00 O ATOM 30 CB GLU A 3 -4.743 6.639 -2.648 1.00 0.00 C ATOM 31 CG GLU A 3 -6.239 6.988 -2.663 1.00 0.00 C ATOM 32 CD GLU A 3 -6.529 8.228 -1.826 1.00 0.00 C ATOM 33 OE1 GLU A 3 -6.708 9.305 -2.388 1.00 0.00 O ATOM 34 OE2 GLU A 3 -6.570 8.040 -0.478 1.00 0.00 O ATOM 0 H GLU A 3 -6.037 4.239 -3.990 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.401 5.102 -3.202 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.340 6.824 -1.652 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.212 7.299 -3.334 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.565 7.156 -3.690 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.815 6.146 -2.280 1.00 0.00 H new ATOM 42 N CYS A 4 -4.288 4.169 -0.798 1.00 0.00 N ATOM 43 CA CYS A 4 -4.890 3.513 0.367 1.00 0.00 C ATOM 44 C CYS A 4 -6.130 4.297 0.786 1.00 0.00 C ATOM 45 O CYS A 4 -6.392 5.415 0.337 1.00 0.00 O ATOM 46 CB CYS A 4 -3.961 3.367 1.589 1.00 0.00 C ATOM 47 SG CYS A 4 -3.250 1.724 1.843 1.00 0.00 S ATOM 0 H CYS A 4 -3.358 4.560 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.125 2.498 0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.146 4.084 1.490 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.521 3.642 2.483 1.00 0.00 H new ATOM 52 N VAL A 5 -6.861 3.696 1.712 1.00 0.00 N ATOM 53 CA VAL A 5 -8.080 4.209 2.306 1.00 0.00 C ATOM 54 C VAL A 5 -7.719 4.640 3.723 1.00 0.00 C ATOM 55 O VAL A 5 -7.580 3.800 4.610 1.00 0.00 O ATOM 56 CB VAL A 5 -9.168 3.121 2.278 1.00 0.00 C ATOM 57 CG1 VAL A 5 -10.470 3.634 2.908 1.00 0.00 C ATOM 58 CG2 VAL A 5 -9.452 2.678 0.836 1.00 0.00 C ATOM 0 H VAL A 5 -6.602 2.784 2.089 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.485 5.060 1.758 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.800 2.272 2.854 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.224 2.847 2.877 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -10.285 3.919 3.944 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.827 4.501 2.352 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.224 1.908 0.837 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.793 3.533 0.253 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.541 2.277 0.392 1.00 0.00 H new ATOM 68 N ARG A 6 -7.513 5.944 3.929 1.00 0.00 N ATOM 69 CA ARG A 6 -7.121 6.503 5.220 1.00 0.00 C ATOM 70 C ARG A 6 -5.897 5.765 5.777 1.00 0.00 C ATOM 71 O ARG A 6 -5.848 5.407 6.952 1.00 0.00 O ATOM 72 CB ARG A 6 -8.311 6.480 6.194 1.00 0.00 C ATOM 73 CG ARG A 6 -9.508 7.271 5.644 1.00 0.00 C ATOM 74 CD ARG A 6 -10.713 7.203 6.588 1.00 0.00 C ATOM 75 NE ARG A 6 -11.261 5.838 6.661 1.00 0.00 N ATOM 76 CZ ARG A 6 -12.366 5.488 7.339 1.00 0.00 C ATOM 77 NH1 ARG A 6 -13.036 6.410 8.039 1.00 0.00 N ATOM 78 NH2 ARG A 6 -12.795 4.221 7.313 1.00 0.00 N ATOM 0 H ARG A 6 -7.615 6.645 3.196 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.831 7.545 5.087 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.610 5.448 6.379 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.006 6.900 7.152 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.220 8.312 5.496 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.788 6.876 4.667 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.416 7.531 7.584 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -11.486 7.889 6.243 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.764 5.103 6.159 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.707 7.375 8.057 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.876 6.148 8.555 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.283 3.520 6.778 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.634 3.956 7.828 1.00 0.00 H new ATOM 92 N GLY A 7 -4.911 5.528 4.907 1.00 0.00 N ATOM 93 CA GLY A 7 -3.677 4.845 5.253 1.00 0.00 C ATOM 94 C GLY A 7 -3.897 3.406 5.724 1.00 0.00 C ATOM 95 O GLY A 7 -3.125 2.913 6.544 1.00 0.00 O ATOM 0 H GLY A 7 -4.956 5.813 3.929 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.017 4.840 4.386 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.168 5.404 6.038 1.00 0.00 H new ATOM 99 N ARG A 8 -4.916 2.714 5.195 1.00 0.00 N ATOM 100 CA ARG A 8 -5.196 1.313 5.381 1.00 0.00 C ATOM 101 C ARG A 8 -5.680 0.757 4.046 1.00 0.00 C ATOM 102 O ARG A 8 -6.307 1.464 3.260 1.00 0.00 O ATOM 103 CB ARG A 8 -6.270 1.108 6.450 1.00 0.00 C ATOM 104 CG ARG A 8 -5.738 1.744 7.725 1.00 0.00 C ATOM 105 CD ARG A 8 -6.543 1.361 8.970 1.00 0.00 C ATOM 106 NE ARG A 8 -6.061 2.082 10.161 1.00 0.00 N ATOM 107 CZ ARG A 8 -4.919 1.826 10.822 1.00 0.00 C ATOM 108 NH1 ARG A 8 -4.124 0.829 10.419 1.00 0.00 N ATOM 109 NH2 ARG A 8 -4.577 2.568 11.882 1.00 0.00 N ATOM 0 H ARG A 8 -5.602 3.163 4.588 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.296 0.796 5.714 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.210 1.570 6.149 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.470 0.047 6.600 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.699 1.446 7.866 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.747 2.828 7.614 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.597 1.586 8.808 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.469 0.287 9.138 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.644 2.841 10.514 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.385 0.264 9.611 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.257 0.634 10.920 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.183 3.329 12.189 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.710 2.373 12.383 1.00 0.00 H new ATOM 123 N CYS A 9 -5.378 -0.510 3.808 1.00 0.00 N ATOM 124 CA CYS A 9 -5.938 -1.348 2.757 1.00 0.00 C ATOM 125 C CYS A 9 -6.329 -2.674 3.415 1.00 0.00 C ATOM 126 O CYS A 9 -5.903 -2.935 4.543 1.00 0.00 O ATOM 127 CB CYS A 9 -4.934 -1.574 1.627 1.00 0.00 C ATOM 128 SG CYS A 9 -5.208 -0.592 0.136 1.00 0.00 S ATOM 0 H CYS A 9 -4.695 -1.011 4.377 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.804 -0.865 2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.934 -1.359 2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.952 -2.629 1.354 1.00 0.00 H new ATOM 133 N PRO A 10 -7.160 -3.500 2.763 1.00 0.00 N ATOM 134 CA PRO A 10 -7.731 -4.677 3.389 1.00 0.00 C ATOM 135 C PRO A 10 -6.748 -5.850 3.343 1.00 0.00 C ATOM 136 O PRO A 10 -5.674 -5.757 2.753 1.00 0.00 O ATOM 137 CB PRO A 10 -9.017 -4.948 2.603 1.00 0.00 C ATOM 138 CG PRO A 10 -8.681 -4.460 1.194 1.00 0.00 C ATOM 139 CD PRO A 10 -7.683 -3.320 1.417 1.00 0.00 C ATOM 0 HA PRO A 10 -7.944 -4.534 4.448 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.277 -6.007 2.610 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.866 -4.409 3.023 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.247 -5.257 0.590 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.572 -4.112 0.670 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.881 -3.354 0.679 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.170 -2.350 1.314 1.00 0.00 H new ATOM 147 N SER A 11 -7.139 -6.954 3.988 1.00 0.00 N ATOM 148 CA SER A 11 -6.452 -8.243 4.024 1.00 0.00 C ATOM 149 C SER A 11 -4.926 -8.132 4.009 1.00 0.00 C ATOM 150 O SER A 11 -4.228 -8.743 3.197 1.00 0.00 O ATOM 151 CB SER A 11 -7.004 -9.163 2.926 1.00 0.00 C ATOM 152 OG SER A 11 -6.679 -10.511 3.206 1.00 0.00 O ATOM 0 H SER A 11 -8.001 -6.969 4.534 1.00 0.00 H new ATOM 0 HA SER A 11 -6.668 -8.701 4.989 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.086 -9.049 2.857 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.591 -8.875 1.959 1.00 0.00 H new ATOM 0 HG SER A 11 -7.038 -11.088 2.499 1.00 0.00 H new ATOM 158 N GLY A 12 -4.416 -7.354 4.960 1.00 0.00 N ATOM 159 CA GLY A 12 -2.996 -7.138 5.184 1.00 0.00 C ATOM 160 C GLY A 12 -2.256 -6.776 3.897 1.00 0.00 C ATOM 161 O GLY A 12 -1.219 -7.367 3.592 1.00 0.00 O ATOM 0 H GLY A 12 -5.004 -6.840 5.617 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.863 -6.340 5.914 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.557 -8.039 5.612 1.00 0.00 H new ATOM 165 N MET A 13 -2.815 -5.854 3.116 1.00 0.00 N ATOM 166 CA MET A 13 -2.134 -5.227 1.990 1.00 0.00 C ATOM 167 C MET A 13 -1.434 -3.982 2.538 1.00 0.00 C ATOM 168 O MET A 13 -2.033 -3.231 3.307 1.00 0.00 O ATOM 169 CB MET A 13 -3.163 -4.884 0.912 1.00 0.00 C ATOM 170 CG MET A 13 -3.885 -6.111 0.329 1.00 0.00 C ATOM 171 SD MET A 13 -3.198 -6.821 -1.187 1.00 0.00 S ATOM 172 CE MET A 13 -4.020 -5.775 -2.409 1.00 0.00 C ATOM 0 H MET A 13 -3.768 -5.518 3.251 1.00 0.00 H new ATOM 0 HA MET A 13 -1.396 -5.884 1.530 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.904 -4.205 1.333 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.664 -4.350 0.104 1.00 0.00 H new ATOM 0 HG2 MET A 13 -3.900 -6.890 1.092 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.921 -5.834 0.135 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.594 -5.964 -3.395 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.086 -6.002 -2.425 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.876 -4.727 -2.146 1.00 0.00 H new ATOM 182 N CYS A 14 -0.166 -3.768 2.180 1.00 0.00 N ATOM 183 CA CYS A 14 0.619 -2.696 2.776 1.00 0.00 C ATOM 184 C CYS A 14 0.320 -1.410 2.032 1.00 0.00 C ATOM 185 O CYS A 14 0.327 -1.421 0.801 1.00 0.00 O ATOM 186 CB CYS A 14 2.123 -2.943 2.612 1.00 0.00 C ATOM 187 SG CYS A 14 2.875 -4.313 3.514 1.00 0.00 S ATOM 0 H CYS A 14 0.333 -4.322 1.484 1.00 0.00 H new ATOM 0 HA CYS A 14 0.362 -2.645 3.834 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.320 -3.097 1.551 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.642 -2.030 2.903 1.00 0.00 H new ATOM 192 N CYS A 15 0.101 -0.305 2.752 1.00 0.00 N ATOM 193 CA CYS A 15 0.118 1.005 2.119 1.00 0.00 C ATOM 194 C CYS A 15 1.548 1.281 1.686 1.00 0.00 C ATOM 195 O CYS A 15 2.480 1.219 2.484 1.00 0.00 O ATOM 196 CB CYS A 15 -0.450 2.126 2.991 1.00 0.00 C ATOM 197 SG CYS A 15 -2.123 1.831 3.589 1.00 0.00 S ATOM 0 H CYS A 15 -0.086 -0.296 3.755 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.550 0.988 1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.208 2.272 3.848 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.440 3.054 2.420 1.00 0.00 H new ATOM 202 N SER A 16 1.710 1.482 0.387 1.00 0.00 N ATOM 203 CA SER A 16 2.989 1.581 -0.266 1.00 0.00 C ATOM 204 C SER A 16 3.708 2.869 0.124 1.00 0.00 C ATOM 205 O SER A 16 3.070 3.850 0.514 1.00 0.00 O ATOM 206 CB SER A 16 2.745 1.613 -1.772 1.00 0.00 C ATOM 207 OG SER A 16 2.052 2.790 -2.115 1.00 0.00 O ATOM 0 H SER A 16 0.924 1.583 -0.255 1.00 0.00 H new ATOM 0 HA SER A 16 3.605 0.732 0.030 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.695 1.570 -2.305 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.169 0.739 -2.076 1.00 0.00 H new ATOM 0 HG SER A 16 1.623 3.161 -1.316 1.00 0.00 H new ATOM 213 N GLN A 17 5.016 2.906 -0.134 1.00 0.00 N ATOM 214 CA GLN A 17 5.798 4.134 -0.081 1.00 0.00 C ATOM 215 C GLN A 17 5.150 5.280 -0.886 1.00 0.00 C ATOM 216 O GLN A 17 5.374 6.447 -0.580 1.00 0.00 O ATOM 217 CB GLN A 17 7.257 3.874 -0.469 1.00 0.00 C ATOM 218 CG GLN A 17 7.307 3.303 -1.878 1.00 0.00 C ATOM 219 CD GLN A 17 8.719 3.200 -2.440 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.197 2.114 -2.767 1.00 0.00 O ATOM 221 NE2 GLN A 17 9.410 4.328 -2.567 1.00 0.00 N ATOM 0 H GLN A 17 5.561 2.081 -0.386 1.00 0.00 H new ATOM 0 HA GLN A 17 5.804 4.478 0.953 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.829 4.800 -0.419 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.714 3.178 0.234 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.851 2.313 -1.877 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.706 3.930 -2.537 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.992 5.216 -2.289 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.358 4.306 -2.942 1.00 0.00 H new ATOM 230 N PHE A 18 4.352 4.961 -1.913 1.00 0.00 N ATOM 231 CA PHE A 18 3.746 5.863 -2.839 1.00 0.00 C ATOM 232 C PHE A 18 2.335 6.287 -2.419 1.00 0.00 C ATOM 233 O PHE A 18 1.681 7.023 -3.152 1.00 0.00 O ATOM 234 CB PHE A 18 3.670 5.069 -4.124 1.00 0.00 C ATOM 235 CG PHE A 18 4.915 4.323 -4.573 1.00 0.00 C ATOM 236 CD1 PHE A 18 6.081 5.032 -4.918 1.00 0.00 C ATOM 237 CD2 PHE A 18 4.897 2.919 -4.671 1.00 0.00 C ATOM 238 CE1 PHE A 18 7.235 4.336 -5.318 1.00 0.00 C ATOM 239 CE2 PHE A 18 6.062 2.221 -5.035 1.00 0.00 C ATOM 240 CZ PHE A 18 7.229 2.930 -5.364 1.00 0.00 C ATOM 0 H PHE A 18 4.110 3.991 -2.113 1.00 0.00 H new ATOM 0 HA PHE A 18 4.320 6.787 -2.916 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.864 4.343 -4.021 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.383 5.753 -4.923 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.089 6.111 -4.875 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.986 2.376 -4.466 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.127 4.881 -5.590 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.060 1.141 -5.062 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.122 2.396 -5.652 1.00 0.00 H new ATOM 250 N GLY A 19 1.823 5.772 -1.296 1.00 0.00 N ATOM 251 CA GLY A 19 0.477 6.014 -0.835 1.00 0.00 C ATOM 252 C GLY A 19 -0.596 5.225 -1.600 1.00 0.00 C ATOM 253 O GLY A 19 -1.787 5.376 -1.325 1.00 0.00 O ATOM 0 H GLY A 19 2.357 5.162 -0.677 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.415 5.760 0.223 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.260 7.079 -0.920 1.00 0.00 H new ATOM 257 N TYR A 20 -0.173 4.320 -2.490 1.00 0.00 N ATOM 258 CA TYR A 20 -1.008 3.292 -3.100 1.00 0.00 C ATOM 259 C TYR A 20 -0.880 2.097 -2.160 1.00 0.00 C ATOM 260 O TYR A 20 -0.493 2.285 -1.007 1.00 0.00 O ATOM 261 CB TYR A 20 -0.529 2.973 -4.530 1.00 0.00 C ATOM 262 CG TYR A 20 -0.819 4.025 -5.595 1.00 0.00 C ATOM 263 CD1 TYR A 20 -0.530 5.389 -5.389 1.00 0.00 C ATOM 264 CD2 TYR A 20 -1.385 3.624 -6.821 1.00 0.00 C ATOM 265 CE1 TYR A 20 -0.904 6.347 -6.347 1.00 0.00 C ATOM 266 CE2 TYR A 20 -1.759 4.581 -7.779 1.00 0.00 C ATOM 267 CZ TYR A 20 -1.546 5.945 -7.528 1.00 0.00 C ATOM 268 OH TYR A 20 -1.947 6.870 -8.445 1.00 0.00 O ATOM 0 H TYR A 20 0.794 4.286 -2.813 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.048 3.598 -3.215 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.548 2.806 -4.500 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.989 2.035 -4.843 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.018 5.700 -4.490 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.532 2.574 -7.026 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.697 7.393 -6.174 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.210 4.267 -8.709 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.373 6.417 -9.202 1.00 0.00 H new ATOM 278 N CYS A 21 -1.180 0.874 -2.593 1.00 0.00 N ATOM 279 CA CYS A 21 -1.128 -0.260 -1.680 1.00 0.00 C ATOM 280 C CYS A 21 -1.051 -1.595 -2.397 1.00 0.00 C ATOM 281 O CYS A 21 -1.447 -1.701 -3.558 1.00 0.00 O ATOM 282 CB CYS A 21 -2.331 -0.243 -0.728 1.00 0.00 C ATOM 283 SG CYS A 21 -3.742 -1.280 -1.172 1.00 0.00 S ATOM 0 H CYS A 21 -1.455 0.648 -3.549 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.207 -0.152 -1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.985 -0.546 0.260 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.680 0.786 -0.642 1.00 0.00 H new ATOM 288 N GLY A 22 -0.569 -2.608 -1.675 1.00 0.00 N ATOM 289 CA GLY A 22 -0.551 -3.986 -2.088 1.00 0.00 C ATOM 290 C GLY A 22 0.329 -4.751 -1.109 1.00 0.00 C ATOM 291 O GLY A 22 1.164 -4.184 -0.407 1.00 0.00 O ATOM 0 H GLY A 22 -0.166 -2.470 -0.748 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.561 -4.396 -2.096 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.163 -4.076 -3.102 1.00 0.00 H new ATOM 295 N LYS A 23 0.117 -6.055 -1.039 1.00 0.00 N ATOM 296 CA LYS A 23 0.861 -6.950 -0.172 1.00 0.00 C ATOM 297 C LYS A 23 2.171 -7.324 -0.873 1.00 0.00 C ATOM 298 O LYS A 23 2.294 -8.430 -1.396 1.00 0.00 O ATOM 299 CB LYS A 23 -0.001 -8.191 0.126 1.00 0.00 C ATOM 300 CG LYS A 23 0.647 -9.137 1.152 1.00 0.00 C ATOM 301 CD LYS A 23 -0.016 -10.524 1.147 1.00 0.00 C ATOM 302 CE LYS A 23 -1.528 -10.497 1.411 1.00 0.00 C ATOM 303 NZ LYS A 23 -1.852 -9.898 2.718 1.00 0.00 N ATOM 0 H LYS A 23 -0.593 -6.530 -1.596 1.00 0.00 H new ATOM 0 HA LYS A 23 1.101 -6.472 0.778 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.974 -7.871 0.498 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.178 -8.735 -0.802 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.709 -9.241 0.931 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.570 -8.701 2.148 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.165 -10.998 0.182 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.463 -11.146 1.903 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.023 -9.932 0.621 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.921 -11.513 1.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.884 -9.869 2.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.429 -10.470 3.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.471 -8.931 2.761 1.00 0.00 H new ATOM 317 N GLY A 24 3.167 -6.433 -0.881 1.00 0.00 N ATOM 318 CA GLY A 24 4.486 -6.842 -1.334 1.00 0.00 C ATOM 319 C GLY A 24 5.584 -5.790 -1.156 1.00 0.00 C ATOM 320 O GLY A 24 5.287 -4.594 -1.079 1.00 0.00 O ATOM 0 H GLY A 24 3.086 -5.459 -0.589 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.776 -7.744 -0.794 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.425 -7.108 -2.389 1.00 0.00 H new ATOM 324 N PRO A 25 6.860 -6.230 -1.126 1.00 0.00 N ATOM 325 CA PRO A 25 8.026 -5.387 -0.886 1.00 0.00 C ATOM 326 C PRO A 25 8.082 -4.148 -1.774 1.00 0.00 C ATOM 327 O PRO A 25 8.463 -3.081 -1.301 1.00 0.00 O ATOM 328 CB PRO A 25 9.250 -6.276 -1.123 1.00 0.00 C ATOM 329 CG PRO A 25 8.730 -7.669 -0.787 1.00 0.00 C ATOM 330 CD PRO A 25 7.288 -7.616 -1.287 1.00 0.00 C ATOM 0 HA PRO A 25 7.985 -4.996 0.131 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.601 -6.214 -2.153 1.00 0.00 H new ATOM 0 HB3 PRO A 25 10.086 -5.992 -0.483 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.304 -8.448 -1.288 1.00 0.00 H new ATOM 0 HG3 PRO A 25 8.781 -7.874 0.282 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.225 -7.926 -2.330 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.651 -8.291 -0.715 1.00 0.00 H new ATOM 338 N LYS A 26 7.711 -4.284 -3.055 1.00 0.00 N ATOM 339 CA LYS A 26 7.651 -3.185 -4.016 1.00 0.00 C ATOM 340 C LYS A 26 7.011 -1.952 -3.373 1.00 0.00 C ATOM 341 O LYS A 26 7.550 -0.843 -3.438 1.00 0.00 O ATOM 342 CB LYS A 26 6.831 -3.611 -5.244 1.00 0.00 C ATOM 343 CG LYS A 26 7.527 -4.679 -6.100 1.00 0.00 C ATOM 344 CD LYS A 26 6.596 -5.077 -7.258 1.00 0.00 C ATOM 345 CE LYS A 26 7.176 -6.176 -8.164 1.00 0.00 C ATOM 346 NZ LYS A 26 8.315 -5.706 -8.982 1.00 0.00 N ATOM 0 H LYS A 26 7.439 -5.182 -3.456 1.00 0.00 H new ATOM 0 HA LYS A 26 8.666 -2.936 -4.327 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.866 -3.994 -4.912 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.632 -2.735 -5.861 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.469 -4.294 -6.490 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.766 -5.552 -5.492 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.646 -5.420 -6.848 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.383 -4.195 -7.862 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.500 -7.015 -7.548 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.391 -6.548 -8.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.665 -6.488 -9.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.004 -4.924 -9.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.078 -5.376 -8.357 1.00 0.00 H new ATOM 360 N TYR A 27 5.901 -2.182 -2.675 1.00 0.00 N ATOM 361 CA TYR A 27 5.098 -1.153 -2.065 1.00 0.00 C ATOM 362 C TYR A 27 5.589 -0.911 -0.646 1.00 0.00 C ATOM 363 O TYR A 27 5.914 0.217 -0.276 1.00 0.00 O ATOM 364 CB TYR A 27 3.667 -1.688 -1.990 1.00 0.00 C ATOM 365 CG TYR A 27 2.941 -1.846 -3.318 1.00 0.00 C ATOM 366 CD1 TYR A 27 2.782 -0.748 -4.186 1.00 0.00 C ATOM 367 CD2 TYR A 27 2.382 -3.087 -3.673 1.00 0.00 C ATOM 368 CE1 TYR A 27 1.937 -0.840 -5.304 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.592 -3.197 -4.832 1.00 0.00 C ATOM 370 CZ TYR A 27 1.325 -2.064 -5.616 1.00 0.00 C ATOM 371 OH TYR A 27 0.501 -2.165 -6.697 1.00 0.00 O ATOM 0 H TYR A 27 5.534 -3.121 -2.520 1.00 0.00 H new ATOM 0 HA TYR A 27 5.155 -0.227 -2.637 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.689 -2.658 -1.493 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.083 -1.019 -1.357 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.314 0.171 -3.990 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.559 -3.955 -3.056 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.759 0.028 -5.921 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.189 -4.157 -5.119 1.00 0.00 H new ATOM 0 HH TYR A 27 0.164 -3.083 -6.767 1.00 0.00 H new ATOM 381 N CYS A 28 5.623 -2.000 0.121 1.00 0.00 N ATOM 382 CA CYS A 28 5.812 -2.141 1.564 1.00 0.00 C ATOM 383 C CYS A 28 7.240 -1.840 2.024 1.00 0.00 C ATOM 384 O CYS A 28 7.771 -2.462 2.940 1.00 0.00 O ATOM 385 CB CYS A 28 5.390 -3.557 1.982 1.00 0.00 C ATOM 386 SG CYS A 28 4.848 -3.660 3.703 1.00 0.00 S ATOM 0 H CYS A 28 5.504 -2.917 -0.309 1.00 0.00 H new ATOM 0 HA CYS A 28 5.185 -1.396 2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.582 -3.895 1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.227 -4.238 1.830 1.00 0.00 H new ATOM 391 N GLY A 29 7.847 -0.849 1.385 1.00 0.00 N ATOM 392 CA GLY A 29 9.097 -0.247 1.773 1.00 0.00 C ATOM 393 C GLY A 29 10.276 -1.194 1.579 1.00 0.00 C ATOM 394 O GLY A 29 10.208 -2.126 0.772 1.00 0.00 O ATOM 0 H GLY A 29 7.455 -0.429 0.542 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.260 0.658 1.188 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.044 0.055 2.819 1.00 0.00 H new ATOM 398 N ARG A 30 11.400 -0.901 2.237 1.00 0.00 N ATOM 399 CA ARG A 30 12.644 -1.650 2.105 1.00 0.00 C ATOM 400 C ARG A 30 12.995 -2.260 3.460 1.00 0.00 C ATOM 401 O ARG A 30 13.391 -3.419 3.524 1.00 0.00 O ATOM 402 CB ARG A 30 13.772 -0.731 1.610 1.00 0.00 C ATOM 403 CG ARG A 30 13.517 -0.016 0.270 1.00 0.00 C ATOM 404 CD ARG A 30 13.257 -0.970 -0.906 1.00 0.00 C ATOM 405 NE ARG A 30 11.819 -1.231 -1.085 1.00 0.00 N ATOM 406 CZ ARG A 30 10.955 -0.462 -1.763 1.00 0.00 C ATOM 407 NH1 ARG A 30 11.398 0.617 -2.404 1.00 0.00 N ATOM 408 NH2 ARG A 30 9.653 -0.755 -1.780 1.00 0.00 N ATOM 409 OXT ARG A 30 12.830 -1.448 4.539 1.00 0.00 O ATOM 0 H ARG A 30 11.468 -0.120 2.889 1.00 0.00 H new ATOM 0 HA ARG A 30 12.520 -2.447 1.371 1.00 0.00 H new ATOM 0 HB2 ARG A 30 13.960 0.024 2.373 1.00 0.00 H new ATOM 0 HB3 ARG A 30 14.682 -1.323 1.516 1.00 0.00 H new ATOM 0 HG2 ARG A 30 12.661 0.649 0.382 1.00 0.00 H new ATOM 0 HG3 ARG A 30 14.378 0.610 0.034 1.00 0.00 H new ATOM 0 HD2 ARG A 30 13.666 -0.541 -1.821 1.00 0.00 H new ATOM 0 HD3 ARG A 30 13.779 -1.911 -0.734 1.00 0.00 H new ATOM 0 HE ARG A 30 11.445 -2.076 -0.653 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.390 0.855 -2.378 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.746 1.206 -2.922 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.307 -1.570 -1.274 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.004 -0.164 -2.299 1.00 0.00 H new TER 424 ARG A 30