USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 235 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 4 LYS NZ :NH3+ 161:sc= -0.028 (180deg=-0.54) USER MOD Single : A 10 SER OG : rot -29:sc= -2.64! USER MOD Single : A 13 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.172) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN :FLIP amide:sc= -1.54 F(o=-2.9!,f=-1.5) USER MOD Single : A 22 TYR OH : rot 165:sc= 0 USER MOD Single : A 25 MET CE :methyl 157:sc= -0.131 (180deg=-0.971) USER MOD Single : A 30 HIS :FLIP no HD1:sc= -1.17 F(o=-1.8,f=-1.2) USER MOD Single : A 32 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0891) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.738 2.368 4.937 1.00 0.00 N ATOM 13 CA CYS A 2 -7.703 2.212 3.919 1.00 0.00 C ATOM 14 C CYS A 2 -6.430 1.639 4.536 1.00 0.00 C ATOM 15 O CYS A 2 -6.261 1.655 5.754 1.00 0.00 O ATOM 16 CB CYS A 2 -7.390 3.564 3.278 1.00 0.00 C ATOM 17 SG CYS A 2 -6.644 4.662 4.511 1.00 0.00 S ATOM 0 HA CYS A 2 -8.071 1.525 3.158 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.710 3.430 2.436 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.302 4.011 2.883 1.00 0.00 H new ATOM 22 N ALA A 3 -5.534 1.139 3.689 1.00 0.00 N ATOM 23 CA ALA A 3 -4.283 0.574 4.173 1.00 0.00 C ATOM 24 C ALA A 3 -3.191 1.642 4.200 1.00 0.00 C ATOM 25 O ALA A 3 -2.843 2.210 3.166 1.00 0.00 O ATOM 26 CB ALA A 3 -3.859 -0.583 3.264 1.00 0.00 C ATOM 0 H ALA A 3 -5.651 1.114 2.676 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.431 0.204 5.187 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.922 -1.006 3.627 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.631 -1.352 3.270 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.722 -0.215 2.247 1.00 0.00 H new ATOM 32 N LYS A 4 -2.662 1.915 5.394 1.00 0.00 N ATOM 33 CA LYS A 4 -1.613 2.921 5.551 1.00 0.00 C ATOM 34 C LYS A 4 -0.266 2.344 5.141 1.00 0.00 C ATOM 35 O LYS A 4 -0.186 1.220 4.657 1.00 0.00 O ATOM 36 CB LYS A 4 -1.536 3.390 7.006 1.00 0.00 C ATOM 37 CG LYS A 4 -2.855 4.051 7.402 1.00 0.00 C ATOM 38 CD LYS A 4 -2.769 4.520 8.855 1.00 0.00 C ATOM 39 CE LYS A 4 -4.080 5.199 9.248 1.00 0.00 C ATOM 40 NZ LYS A 4 -5.193 4.212 9.174 1.00 0.00 N ATOM 0 H LYS A 4 -2.941 1.456 6.261 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.856 3.769 4.911 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.331 2.543 7.661 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.713 4.095 7.128 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.062 4.897 6.746 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.678 3.346 7.283 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.575 3.672 9.512 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.937 5.214 8.976 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.004 5.603 10.258 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.280 6.039 8.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.001 4.557 9.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.483 4.090 8.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.874 3.299 9.556 1.00 0.00 H new ATOM 54 N GLU A 5 0.796 3.118 5.328 1.00 0.00 N ATOM 55 CA GLU A 5 2.127 2.653 4.963 1.00 0.00 C ATOM 56 C GLU A 5 2.491 1.385 5.724 1.00 0.00 C ATOM 57 O GLU A 5 2.277 1.283 6.931 1.00 0.00 O ATOM 58 CB GLU A 5 3.163 3.740 5.246 1.00 0.00 C ATOM 59 CG GLU A 5 4.541 3.260 4.774 1.00 0.00 C ATOM 60 CD GLU A 5 5.187 2.361 5.827 1.00 0.00 C ATOM 61 OE1 GLU A 5 4.899 2.542 6.999 1.00 0.00 O ATOM 62 OE2 GLU A 5 5.965 1.502 5.443 1.00 0.00 O ATOM 0 H GLU A 5 0.763 4.057 5.724 1.00 0.00 H new ATOM 0 HA GLU A 5 2.123 2.427 3.897 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.890 4.662 4.732 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.189 3.965 6.312 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.440 2.715 3.835 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.183 4.118 4.577 1.00 0.00 H new ATOM 69 N GLY A 6 3.050 0.425 4.996 1.00 0.00 N ATOM 70 CA GLY A 6 3.462 -0.843 5.584 1.00 0.00 C ATOM 71 C GLY A 6 2.264 -1.763 5.805 1.00 0.00 C ATOM 72 O GLY A 6 2.406 -2.848 6.370 1.00 0.00 O ATOM 0 H GLY A 6 3.228 0.502 3.995 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.184 -1.332 4.931 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.964 -0.660 6.534 1.00 0.00 H new ATOM 76 N GLU A 7 1.083 -1.322 5.377 1.00 0.00 N ATOM 77 CA GLU A 7 -0.122 -2.128 5.560 1.00 0.00 C ATOM 78 C GLU A 7 -0.381 -2.991 4.334 1.00 0.00 C ATOM 79 O GLU A 7 0.028 -2.650 3.223 1.00 0.00 O ATOM 80 CB GLU A 7 -1.336 -1.236 5.818 1.00 0.00 C ATOM 81 CG GLU A 7 -1.055 -0.317 7.008 1.00 0.00 C ATOM 82 CD GLU A 7 -0.824 -1.142 8.268 1.00 0.00 C ATOM 83 OE1 GLU A 7 -1.326 -2.252 8.329 1.00 0.00 O ATOM 84 OE2 GLU A 7 -0.142 -0.651 9.154 1.00 0.00 O ATOM 0 H GLU A 7 0.935 -0.428 4.909 1.00 0.00 H new ATOM 0 HA GLU A 7 0.037 -2.772 6.425 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.558 -0.642 4.932 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.214 -1.849 6.019 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.179 0.299 6.802 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.894 0.362 7.158 1.00 0.00 H new ATOM 91 N VAL A 8 -1.060 -4.109 4.542 1.00 0.00 N ATOM 92 CA VAL A 8 -1.366 -5.011 3.445 1.00 0.00 C ATOM 93 C VAL A 8 -2.248 -4.320 2.412 1.00 0.00 C ATOM 94 O VAL A 8 -3.214 -3.642 2.766 1.00 0.00 O ATOM 95 CB VAL A 8 -2.070 -6.261 3.971 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.569 -7.096 2.791 1.00 0.00 C ATOM 97 CG2 VAL A 8 -1.084 -7.089 4.794 1.00 0.00 C ATOM 0 H VAL A 8 -1.407 -4.411 5.453 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.429 -5.301 2.969 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.914 -5.969 4.596 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.072 -7.989 3.164 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.268 -6.507 2.198 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.723 -7.389 2.169 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.584 -7.981 5.171 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.242 -7.382 4.166 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.722 -6.495 5.633 1.00 0.00 H new ATOM 107 N CYS A 9 -1.910 -4.494 1.136 1.00 0.00 N ATOM 108 CA CYS A 9 -2.689 -3.878 0.068 1.00 0.00 C ATOM 109 C CYS A 9 -2.836 -4.849 -1.103 1.00 0.00 C ATOM 110 O CYS A 9 -2.150 -5.869 -1.163 1.00 0.00 O ATOM 111 CB CYS A 9 -2.008 -2.591 -0.412 1.00 0.00 C ATOM 112 SG CYS A 9 -0.421 -2.998 -1.179 1.00 0.00 S ATOM 0 H CYS A 9 -1.114 -5.048 0.821 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.677 -3.633 0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.647 -2.074 -1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.855 -1.913 0.428 1.00 0.00 H new ATOM 117 N SER A 10 -3.741 -4.525 -2.019 1.00 0.00 N ATOM 118 CA SER A 10 -3.991 -5.370 -3.187 1.00 0.00 C ATOM 119 C SER A 10 -4.776 -6.615 -2.802 1.00 0.00 C ATOM 120 O SER A 10 -5.523 -7.166 -3.613 1.00 0.00 O ATOM 121 CB SER A 10 -2.680 -5.802 -3.835 1.00 0.00 C ATOM 122 OG SER A 10 -1.726 -4.757 -3.725 1.00 0.00 O ATOM 0 H SER A 10 -4.316 -3.683 -1.978 1.00 0.00 H new ATOM 0 HA SER A 10 -4.572 -4.778 -3.894 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.304 -6.704 -3.352 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.845 -6.048 -4.884 1.00 0.00 H new ATOM 0 HG SER A 10 -2.188 -3.893 -3.712 1.00 0.00 H new ATOM 128 N TRP A 11 -4.606 -7.056 -1.564 1.00 0.00 N ATOM 129 CA TRP A 11 -5.309 -8.237 -1.083 1.00 0.00 C ATOM 130 C TRP A 11 -6.794 -7.921 -0.903 1.00 0.00 C ATOM 131 O TRP A 11 -7.437 -8.368 0.047 1.00 0.00 O ATOM 132 CB TRP A 11 -4.687 -8.700 0.243 1.00 0.00 C ATOM 133 CG TRP A 11 -4.009 -10.019 0.050 1.00 0.00 C ATOM 134 CD1 TRP A 11 -2.721 -10.291 0.366 1.00 0.00 C ATOM 135 CD2 TRP A 11 -4.564 -11.249 -0.494 1.00 0.00 C ATOM 136 NE1 TRP A 11 -2.454 -11.612 0.057 1.00 0.00 N ATOM 137 CE2 TRP A 11 -3.560 -12.245 -0.478 1.00 0.00 C ATOM 138 CE3 TRP A 11 -5.831 -11.587 -0.992 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -3.806 -13.538 -0.943 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -6.084 -12.887 -1.461 1.00 0.00 C ATOM 141 CH2 TRP A 11 -5.074 -13.860 -1.436 1.00 0.00 C ATOM 0 H TRP A 11 -3.992 -6.617 -0.878 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.215 -9.041 -1.813 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -3.969 -7.960 0.597 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -5.459 -8.786 1.007 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.017 -9.590 0.790 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.552 -12.064 0.206 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.615 -10.845 -1.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.024 -14.283 -0.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.062 -13.139 -1.843 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.276 -14.858 -1.797 1.00 0.00 H new ATOM 152 N GLY A 12 -7.339 -7.141 -1.834 1.00 0.00 N ATOM 153 CA GLY A 12 -8.745 -6.766 -1.766 1.00 0.00 C ATOM 154 C GLY A 12 -8.917 -5.387 -1.134 1.00 0.00 C ATOM 155 O GLY A 12 -10.024 -4.852 -1.079 1.00 0.00 O ATOM 0 H GLY A 12 -6.834 -6.761 -2.635 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.173 -6.766 -2.768 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.294 -7.507 -1.185 1.00 0.00 H new ATOM 159 N LYS A 13 -7.808 -4.813 -0.667 1.00 0.00 N ATOM 160 CA LYS A 13 -7.835 -3.491 -0.044 1.00 0.00 C ATOM 161 C LYS A 13 -7.038 -2.491 -0.881 1.00 0.00 C ATOM 162 O LYS A 13 -6.127 -2.869 -1.617 1.00 0.00 O ATOM 163 CB LYS A 13 -7.253 -3.562 1.373 1.00 0.00 C ATOM 164 CG LYS A 13 -8.385 -3.771 2.384 1.00 0.00 C ATOM 165 CD LYS A 13 -9.168 -5.035 2.022 1.00 0.00 C ATOM 166 CE LYS A 13 -9.788 -5.634 3.287 1.00 0.00 C ATOM 167 NZ LYS A 13 -10.702 -4.635 3.911 1.00 0.00 N ATOM 0 H LYS A 13 -6.883 -5.241 -0.708 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.871 -3.157 0.012 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.535 -4.379 1.442 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.713 -2.643 1.602 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.976 -3.860 3.390 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.050 -2.907 2.385 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.949 -4.797 1.300 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.507 -5.762 1.549 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.338 -6.542 3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.005 -5.916 3.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.298 -5.106 4.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.140 -3.890 4.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.306 -4.211 3.178 1.00 0.00 H new ATOM 181 N LYS A 14 -7.391 -1.215 -0.763 1.00 0.00 N ATOM 182 CA LYS A 14 -6.712 -0.163 -1.511 1.00 0.00 C ATOM 183 C LYS A 14 -5.885 0.700 -0.574 1.00 0.00 C ATOM 184 O LYS A 14 -6.308 1.020 0.538 1.00 0.00 O ATOM 185 CB LYS A 14 -7.738 0.702 -2.246 1.00 0.00 C ATOM 186 CG LYS A 14 -8.433 -0.130 -3.328 1.00 0.00 C ATOM 187 CD LYS A 14 -9.450 0.741 -4.071 1.00 0.00 C ATOM 188 CE LYS A 14 -10.135 -0.084 -5.166 1.00 0.00 C ATOM 189 NZ LYS A 14 -11.123 0.770 -5.886 1.00 0.00 N ATOM 0 H LYS A 14 -8.142 -0.885 -0.157 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.048 -0.626 -2.240 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.474 1.088 -1.541 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.246 1.564 -2.696 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.696 -0.524 -4.028 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.934 -0.987 -2.877 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.194 1.125 -3.373 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.951 1.604 -4.511 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.392 -0.468 -5.865 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.636 -0.947 -4.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.588 0.211 -6.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.838 1.116 -5.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.633 1.580 -6.317 1.00 0.00 H new ATOM 203 N CYS A 15 -4.701 1.069 -1.033 1.00 0.00 N ATOM 204 CA CYS A 15 -3.805 1.890 -0.239 1.00 0.00 C ATOM 205 C CYS A 15 -4.339 3.319 -0.182 1.00 0.00 C ATOM 206 O CYS A 15 -4.668 3.909 -1.211 1.00 0.00 O ATOM 207 CB CYS A 15 -2.418 1.871 -0.870 1.00 0.00 C ATOM 208 SG CYS A 15 -1.166 2.273 0.375 1.00 0.00 S ATOM 0 H CYS A 15 -4.339 0.813 -1.951 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.743 1.497 0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.217 0.888 -1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.372 2.589 -1.689 1.00 0.00 H new ATOM 213 N CYS A 16 -4.441 3.861 1.024 1.00 0.00 N ATOM 214 CA CYS A 16 -4.955 5.213 1.198 1.00 0.00 C ATOM 215 C CYS A 16 -4.407 6.147 0.125 1.00 0.00 C ATOM 216 O CYS A 16 -5.078 7.093 -0.284 1.00 0.00 O ATOM 217 CB CYS A 16 -4.574 5.735 2.583 1.00 0.00 C ATOM 218 SG CYS A 16 -6.063 6.282 3.453 1.00 0.00 S ATOM 0 H CYS A 16 -4.177 3.390 1.890 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.041 5.183 1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.074 4.952 3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.870 6.562 2.491 1.00 0.00 H new ATOM 223 N ASP A 17 -3.192 5.873 -0.328 1.00 0.00 N ATOM 224 CA ASP A 17 -2.571 6.699 -1.359 1.00 0.00 C ATOM 225 C ASP A 17 -1.873 5.827 -2.397 1.00 0.00 C ATOM 226 O ASP A 17 -0.736 5.407 -2.199 1.00 0.00 O ATOM 227 CB ASP A 17 -1.556 7.645 -0.721 1.00 0.00 C ATOM 228 CG ASP A 17 -2.235 8.957 -0.344 1.00 0.00 C ATOM 229 OD1 ASP A 17 -2.718 9.050 0.773 1.00 0.00 O ATOM 230 OD2 ASP A 17 -2.264 9.848 -1.178 1.00 0.00 O ATOM 0 H ASP A 17 -2.620 5.094 -0.003 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.350 7.278 -1.855 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.122 7.182 0.165 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.737 7.835 -1.415 1.00 0.00 H new ATOM 235 N LEU A 18 -2.555 5.564 -3.503 1.00 0.00 N ATOM 236 CA LEU A 18 -1.982 4.740 -4.563 1.00 0.00 C ATOM 237 C LEU A 18 -1.107 5.585 -5.486 1.00 0.00 C ATOM 238 O LEU A 18 -0.399 5.057 -6.343 1.00 0.00 O ATOM 239 CB LEU A 18 -3.105 4.075 -5.365 1.00 0.00 C ATOM 240 CG LEU A 18 -3.767 2.970 -4.524 1.00 0.00 C ATOM 241 CD1 LEU A 18 -5.130 2.636 -5.122 1.00 0.00 C ATOM 242 CD2 LEU A 18 -2.911 1.696 -4.541 1.00 0.00 C ATOM 0 H LEU A 18 -3.498 5.905 -3.691 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.359 3.969 -4.110 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.848 4.819 -5.653 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.704 3.652 -6.286 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.869 3.327 -3.499 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.605 1.853 -4.531 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.758 3.527 -5.116 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.002 2.289 -6.147 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.394 0.925 -3.941 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.804 1.344 -5.567 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.926 1.914 -4.127 1.00 0.00 H new ATOM 254 N ASP A 19 -1.159 6.899 -5.302 1.00 0.00 N ATOM 255 CA ASP A 19 -0.363 7.803 -6.118 1.00 0.00 C ATOM 256 C ASP A 19 0.972 8.107 -5.447 1.00 0.00 C ATOM 257 O ASP A 19 1.756 8.911 -5.945 1.00 0.00 O ATOM 258 CB ASP A 19 -1.131 9.103 -6.349 1.00 0.00 C ATOM 259 CG ASP A 19 -1.395 9.795 -5.015 1.00 0.00 C ATOM 260 OD1 ASP A 19 -1.043 9.224 -3.996 1.00 0.00 O ATOM 261 OD2 ASP A 19 -1.943 10.883 -5.033 1.00 0.00 O ATOM 0 H ASP A 19 -1.740 7.358 -4.600 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.167 7.320 -7.075 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.560 9.762 -7.003 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.075 8.893 -6.853 1.00 0.00 H new ATOM 266 N ASN A 20 1.225 7.463 -4.315 1.00 0.00 N ATOM 267 CA ASN A 20 2.474 7.679 -3.592 1.00 0.00 C ATOM 268 C ASN A 20 3.022 6.369 -3.056 1.00 0.00 C ATOM 269 O ASN A 20 4.213 6.261 -2.792 1.00 0.00 O ATOM 270 CB ASN A 20 2.247 8.650 -2.436 1.00 0.00 C ATOM 271 CG ASN A 20 1.757 9.987 -2.958 1.00 0.00 C ATOM 272 OD1 ASN A 20 0.570 10.399 -2.616 1.00 0.00 O flip ATOM 273 ND2 ASN A 20 2.461 10.668 -3.703 1.00 0.00 N flip ATOM 0 H ASN A 20 0.590 6.793 -3.880 1.00 0.00 H new ATOM 0 HA ASN A 20 3.200 8.102 -4.286 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.517 8.234 -1.741 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.175 8.787 -1.880 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.390 10.340 -3.967 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.116 11.560 -4.056 1.00 0.00 H new ATOM 280 N PHE A 21 2.145 5.385 -2.903 1.00 0.00 N ATOM 281 CA PHE A 21 2.549 4.083 -2.393 1.00 0.00 C ATOM 282 C PHE A 21 2.270 3.004 -3.427 1.00 0.00 C ATOM 283 O PHE A 21 1.397 3.160 -4.281 1.00 0.00 O ATOM 284 CB PHE A 21 1.786 3.775 -1.106 1.00 0.00 C ATOM 285 CG PHE A 21 2.180 4.765 -0.037 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.616 6.047 -0.032 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.087 4.399 0.961 1.00 0.00 C ATOM 288 CE1 PHE A 21 1.961 6.961 0.970 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.435 5.313 1.961 1.00 0.00 C ATOM 290 CZ PHE A 21 2.870 6.594 1.965 1.00 0.00 C ATOM 0 H PHE A 21 1.152 5.464 -3.124 1.00 0.00 H new ATOM 0 HA PHE A 21 3.619 4.102 -2.184 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.712 3.827 -1.286 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.005 2.760 -0.775 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.914 6.331 -0.802 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.520 3.409 0.960 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.525 7.949 0.974 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.139 5.031 2.730 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.137 7.299 2.738 1.00 0.00 H new ATOM 300 N TYR A 22 3.026 1.914 -3.353 1.00 0.00 N ATOM 301 CA TYR A 22 2.857 0.816 -4.295 1.00 0.00 C ATOM 302 C TYR A 22 2.738 -0.501 -3.551 1.00 0.00 C ATOM 303 O TYR A 22 3.137 -0.608 -2.388 1.00 0.00 O ATOM 304 CB TYR A 22 4.055 0.747 -5.230 1.00 0.00 C ATOM 305 CG TYR A 22 5.248 0.215 -4.503 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.505 -1.159 -4.459 1.00 0.00 C ATOM 307 CD2 TYR A 22 6.142 1.110 -3.940 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.661 -1.616 -3.850 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.286 0.654 -3.321 1.00 0.00 C ATOM 310 CZ TYR A 22 7.556 -0.714 -3.277 1.00 0.00 C ATOM 311 OH TYR A 22 8.703 -1.176 -2.669 1.00 0.00 O ATOM 0 H TYR A 22 3.756 1.768 -2.656 1.00 0.00 H new ATOM 0 HA TYR A 22 1.948 0.992 -4.870 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.824 0.107 -6.082 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.274 1.739 -5.626 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.807 -1.858 -4.897 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.942 2.170 -3.986 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.870 -2.675 -3.819 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.973 1.355 -2.870 1.00 0.00 H new ATOM 0 HH TYR A 22 9.326 -0.431 -2.536 1.00 0.00 H new ATOM 321 N CYS A 23 2.198 -1.505 -4.238 1.00 0.00 N ATOM 322 CA CYS A 23 2.038 -2.818 -3.647 1.00 0.00 C ATOM 323 C CYS A 23 3.110 -3.782 -4.182 1.00 0.00 C ATOM 324 O CYS A 23 3.047 -4.191 -5.342 1.00 0.00 O ATOM 325 CB CYS A 23 0.649 -3.368 -3.972 1.00 0.00 C ATOM 326 SG CYS A 23 -0.605 -2.395 -3.100 1.00 0.00 S ATOM 0 H CYS A 23 1.867 -1.429 -5.200 1.00 0.00 H new ATOM 0 HA CYS A 23 2.151 -2.728 -2.567 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.473 -3.328 -5.047 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.583 -4.415 -3.677 1.00 0.00 H new ATOM 331 N PRO A 24 4.082 -4.160 -3.372 1.00 0.00 N ATOM 332 CA PRO A 24 5.165 -5.108 -3.790 1.00 0.00 C ATOM 333 C PRO A 24 4.621 -6.392 -4.394 1.00 0.00 C ATOM 334 O PRO A 24 3.555 -6.865 -4.017 1.00 0.00 O ATOM 335 CB PRO A 24 5.890 -5.422 -2.482 1.00 0.00 C ATOM 336 CG PRO A 24 5.657 -4.243 -1.615 1.00 0.00 C ATOM 337 CD PRO A 24 4.275 -3.718 -1.978 1.00 0.00 C ATOM 0 HA PRO A 24 5.799 -4.671 -4.561 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.500 -6.331 -2.024 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.955 -5.582 -2.651 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.705 -4.519 -0.561 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.419 -3.481 -1.780 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.507 -4.125 -1.320 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.225 -2.633 -1.893 1.00 0.00 H new ATOM 345 N MET A 25 5.372 -6.946 -5.333 1.00 0.00 N ATOM 346 CA MET A 25 4.971 -8.182 -5.999 1.00 0.00 C ATOM 347 C MET A 25 5.287 -9.396 -5.128 1.00 0.00 C ATOM 348 O MET A 25 6.127 -10.223 -5.480 1.00 0.00 O ATOM 349 CB MET A 25 5.688 -8.318 -7.346 1.00 0.00 C ATOM 350 CG MET A 25 7.180 -8.009 -7.182 1.00 0.00 C ATOM 351 SD MET A 25 8.036 -8.312 -8.751 1.00 0.00 S ATOM 352 CE MET A 25 7.262 -6.988 -9.718 1.00 0.00 C ATOM 0 H MET A 25 6.261 -6.563 -5.653 1.00 0.00 H new ATOM 0 HA MET A 25 3.895 -8.140 -6.166 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.558 -9.328 -7.735 1.00 0.00 H new ATOM 0 HB3 MET A 25 5.245 -7.637 -8.073 1.00 0.00 H new ATOM 0 HG2 MET A 25 7.316 -6.972 -6.876 1.00 0.00 H new ATOM 0 HG3 MET A 25 7.607 -8.632 -6.396 1.00 0.00 H new ATOM 0 HE1 MET A 25 7.906 -6.726 -10.557 1.00 0.00 H new ATOM 0 HE2 MET A 25 6.297 -7.328 -10.093 1.00 0.00 H new ATOM 0 HE3 MET A 25 7.117 -6.112 -9.085 1.00 0.00 H new ATOM 362 N GLU A 26 4.607 -9.493 -3.992 1.00 0.00 N ATOM 363 CA GLU A 26 4.814 -10.600 -3.075 1.00 0.00 C ATOM 364 C GLU A 26 3.478 -11.173 -2.619 1.00 0.00 C ATOM 365 O GLU A 26 2.415 -10.687 -3.005 1.00 0.00 O ATOM 366 CB GLU A 26 5.621 -10.132 -1.863 1.00 0.00 C ATOM 367 CG GLU A 26 7.038 -9.765 -2.309 1.00 0.00 C ATOM 368 CD GLU A 26 7.840 -9.246 -1.119 1.00 0.00 C ATOM 369 OE1 GLU A 26 7.248 -9.051 -0.069 1.00 0.00 O ATOM 370 OE2 GLU A 26 9.035 -9.055 -1.273 1.00 0.00 O ATOM 0 H GLU A 26 3.908 -8.816 -3.686 1.00 0.00 H new ATOM 0 HA GLU A 26 5.369 -11.381 -3.595 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.138 -9.271 -1.401 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.657 -10.919 -1.110 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.531 -10.637 -2.738 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.997 -9.006 -3.090 1.00 0.00 H new ATOM 377 N PHE A 27 3.547 -12.210 -1.801 1.00 0.00 N ATOM 378 CA PHE A 27 2.346 -12.863 -1.290 1.00 0.00 C ATOM 379 C PHE A 27 1.493 -11.865 -0.512 1.00 0.00 C ATOM 380 O PHE A 27 0.272 -11.831 -0.659 1.00 0.00 O ATOM 381 CB PHE A 27 2.730 -14.043 -0.389 1.00 0.00 C ATOM 382 CG PHE A 27 1.477 -14.758 0.059 1.00 0.00 C ATOM 383 CD1 PHE A 27 0.753 -15.528 -0.860 1.00 0.00 C ATOM 384 CD2 PHE A 27 1.040 -14.654 1.384 1.00 0.00 C ATOM 385 CE1 PHE A 27 -0.408 -16.193 -0.454 1.00 0.00 C ATOM 386 CE2 PHE A 27 -0.123 -15.322 1.790 1.00 0.00 C ATOM 387 CZ PHE A 27 -0.847 -16.091 0.871 1.00 0.00 C ATOM 0 H PHE A 27 4.422 -12.621 -1.474 1.00 0.00 H new ATOM 0 HA PHE A 27 1.766 -13.238 -2.133 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.381 -14.730 -0.929 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.289 -13.688 0.477 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.092 -15.608 -1.882 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.598 -14.060 2.093 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.966 -16.786 -1.163 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -0.461 -15.244 2.813 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.744 -16.605 1.184 1.00 0.00 H new ATOM 397 N ILE A 28 2.150 -11.056 0.313 1.00 0.00 N ATOM 398 CA ILE A 28 1.457 -10.054 1.116 1.00 0.00 C ATOM 399 C ILE A 28 2.078 -8.672 0.907 1.00 0.00 C ATOM 400 O ILE A 28 2.867 -8.202 1.727 1.00 0.00 O ATOM 401 CB ILE A 28 1.532 -10.437 2.594 1.00 0.00 C ATOM 402 CG1 ILE A 28 2.946 -10.927 2.927 1.00 0.00 C ATOM 403 CG2 ILE A 28 0.525 -11.550 2.881 1.00 0.00 C ATOM 404 CD1 ILE A 28 3.102 -11.035 4.446 1.00 0.00 C ATOM 0 H ILE A 28 3.161 -11.074 0.443 1.00 0.00 H new ATOM 0 HA ILE A 28 0.414 -10.016 0.802 1.00 0.00 H new ATOM 0 HB ILE A 28 1.298 -9.567 3.207 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.126 -11.896 2.462 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.687 -10.237 2.522 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.577 -11.825 3.935 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.480 -11.200 2.646 1.00 0.00 H new ATOM 0 HG23 ILE A 28 0.759 -12.420 2.267 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.107 -11.383 4.685 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.940 -10.057 4.899 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.370 -11.742 4.838 1.00 0.00 H new ATOM 416 N PRO A 29 1.745 -8.020 -0.178 1.00 0.00 N ATOM 417 CA PRO A 29 2.290 -6.667 -0.508 1.00 0.00 C ATOM 418 C PRO A 29 2.022 -5.660 0.595 1.00 0.00 C ATOM 419 O PRO A 29 0.943 -5.658 1.177 1.00 0.00 O ATOM 420 CB PRO A 29 1.511 -6.259 -1.760 1.00 0.00 C ATOM 421 CG PRO A 29 1.054 -7.537 -2.373 1.00 0.00 C ATOM 422 CD PRO A 29 0.807 -8.488 -1.209 1.00 0.00 C ATOM 0 HA PRO A 29 3.372 -6.693 -0.641 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.665 -5.620 -1.506 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.141 -5.696 -2.449 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.145 -7.388 -2.957 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.807 -7.937 -3.052 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.226 -8.440 -0.864 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.002 -9.523 -1.488 1.00 0.00 H new ATOM 430 N HIS A 30 2.991 -4.787 0.852 1.00 0.00 N ATOM 431 CA HIS A 30 2.814 -3.760 1.873 1.00 0.00 C ATOM 432 C HIS A 30 2.987 -2.371 1.271 1.00 0.00 C ATOM 433 O HIS A 30 3.927 -2.124 0.514 1.00 0.00 O ATOM 434 CB HIS A 30 3.808 -3.955 3.017 1.00 0.00 C ATOM 435 CG HIS A 30 3.582 -5.298 3.651 1.00 0.00 C ATOM 436 ND1 HIS A 30 2.647 -5.718 4.559 1.00 0.00 N flip ATOM 437 CD2 HIS A 30 4.365 -6.408 3.364 1.00 0.00 C flip ATOM 438 CE1 HIS A 30 2.842 -7.067 4.840 1.00 0.00 C flip ATOM 439 NE2 HIS A 30 3.888 -7.434 4.096 1.00 0.00 N flip ATOM 0 H HIS A 30 3.893 -4.769 0.376 1.00 0.00 H new ATOM 0 HA HIS A 30 1.802 -3.851 2.269 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.829 -3.885 2.642 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.686 -3.165 3.758 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.201 -6.443 2.681 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.269 -7.685 5.516 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.279 -8.376 4.083 1.00 0.00 H new ATOM 447 N CYS A 31 2.070 -1.469 1.610 1.00 0.00 N ATOM 448 CA CYS A 31 2.130 -0.106 1.093 1.00 0.00 C ATOM 449 C CYS A 31 3.503 0.499 1.352 1.00 0.00 C ATOM 450 O CYS A 31 3.916 0.647 2.502 1.00 0.00 O ATOM 451 CB CYS A 31 1.070 0.758 1.777 1.00 0.00 C ATOM 452 SG CYS A 31 -0.551 0.455 1.028 1.00 0.00 S ATOM 0 H CYS A 31 1.285 -1.655 2.234 1.00 0.00 H new ATOM 0 HA CYS A 31 1.945 -0.137 0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.036 0.531 2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.332 1.812 1.684 1.00 0.00 H new ATOM 457 N LYS A 32 4.202 0.849 0.276 1.00 0.00 N ATOM 458 CA LYS A 32 5.534 1.442 0.397 1.00 0.00 C ATOM 459 C LYS A 32 5.636 2.698 -0.455 1.00 0.00 C ATOM 460 O LYS A 32 5.323 2.676 -1.644 1.00 0.00 O ATOM 461 CB LYS A 32 6.580 0.426 -0.053 1.00 0.00 C ATOM 462 CG LYS A 32 7.997 1.026 0.015 1.00 0.00 C ATOM 463 CD LYS A 32 8.330 1.415 1.460 1.00 0.00 C ATOM 464 CE LYS A 32 9.851 1.474 1.645 1.00 0.00 C ATOM 465 NZ LYS A 32 10.424 2.525 0.760 1.00 0.00 N ATOM 0 H LYS A 32 3.873 0.734 -0.683 1.00 0.00 H new ATOM 0 HA LYS A 32 5.709 1.714 1.438 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.526 -0.461 0.578 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.366 0.105 -1.072 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.725 0.304 -0.353 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.062 1.902 -0.631 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.888 2.383 1.697 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.898 0.690 2.150 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.092 1.690 2.686 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.293 0.506 1.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.407 2.717 1.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.403 2.197 -0.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.863 3.396 0.848 1.00 0.00 H new ATOM 479 N LYS A 33 6.077 3.784 0.165 1.00 0.00 N ATOM 480 CA LYS A 33 6.216 5.054 -0.531 1.00 0.00 C ATOM 481 C LYS A 33 7.335 5.001 -1.566 1.00 0.00 C ATOM 482 O LYS A 33 8.417 4.477 -1.300 1.00 0.00 O ATOM 483 CB LYS A 33 6.501 6.166 0.479 1.00 0.00 C ATOM 484 CG LYS A 33 6.339 7.526 -0.205 1.00 0.00 C ATOM 485 CD LYS A 33 6.585 8.665 0.793 1.00 0.00 C ATOM 486 CE LYS A 33 5.384 8.825 1.736 1.00 0.00 C ATOM 487 NZ LYS A 33 5.546 10.088 2.519 1.00 0.00 N ATOM 0 H LYS A 33 6.344 3.810 1.149 1.00 0.00 H new ATOM 0 HA LYS A 33 5.281 5.259 -1.053 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.818 6.088 1.325 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.511 6.063 0.875 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.039 7.606 -1.037 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.336 7.612 -0.623 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.485 8.460 1.373 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.758 9.597 0.255 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.457 8.853 1.164 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.317 7.970 2.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.736 10.205 3.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.424 10.042 3.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.590 10.897 1.867 1.00 0.00 H new