USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 PHE N :NH3+ -179:sc=0.000657 (180deg=0.000565) USER MOD Single : A 3 HIS : no HE2:sc= -2.02! C(o=-2!,f=-4.9!) USER MOD Single : A 4 HIS : no HD1:sc= -0.12 X(o=-0.12,f=-0.33) USER MOD Single : A 11 HIS : no HD1:sc= -3.47! K(o=-3.5!,f=-1.3) USER MOD Single : A 14 LYS NZ :NH3+ -154:sc= -1.02 (180deg=-1.87!) USER MOD Single : A 15 THR OG1 : rot -149:sc= -1.51! USER MOD Single : A 17 HIS : no HD1:sc= -4.31! C(o=-4.3!,f=-2.1!) USER MOD Single : A 21 THR OG1 : rot 88:sc= 0.478 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 7.260 9.437 11.551 1.00 0.00 N ATOM 2 CA PHE A 1 8.085 9.875 10.388 1.00 0.00 C ATOM 3 C PHE A 1 8.894 8.697 9.839 1.00 0.00 C ATOM 4 O PHE A 1 8.716 8.280 8.712 1.00 0.00 O ATOM 5 CB PHE A 1 9.018 10.951 10.946 1.00 0.00 C ATOM 6 CG PHE A 1 8.485 12.317 10.587 1.00 0.00 C ATOM 7 CD1 PHE A 1 7.356 12.823 11.242 1.00 0.00 C ATOM 8 CD2 PHE A 1 9.121 13.080 9.600 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.862 14.091 10.910 1.00 0.00 C ATOM 10 CE2 PHE A 1 8.628 14.347 9.267 1.00 0.00 C ATOM 11 CZ PHE A 1 7.498 14.852 9.923 1.00 0.00 C ATOM 0 H1 PHE A 1 6.703 10.241 11.904 1.00 0.00 H new ATOM 0 H2 PHE A 1 6.618 8.675 11.254 1.00 0.00 H new ATOM 0 H3 PHE A 1 7.883 9.089 12.307 1.00 0.00 H new ATOM 0 HA PHE A 1 7.474 10.251 9.567 1.00 0.00 H new ATOM 0 HB2 PHE A 1 9.097 10.853 12.029 1.00 0.00 H new ATOM 0 HB3 PHE A 1 10.022 10.823 10.541 1.00 0.00 H new ATOM 0 HD1 PHE A 1 6.866 12.235 12.004 1.00 0.00 H new ATOM 0 HD2 PHE A 1 9.993 12.691 9.095 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.991 14.481 11.415 1.00 0.00 H new ATOM 0 HE2 PHE A 1 9.118 14.935 8.505 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.117 15.830 9.667 1.00 0.00 H new ATOM 23 N PHE A 2 9.784 8.158 10.628 1.00 0.00 N ATOM 24 CA PHE A 2 10.607 7.007 10.153 1.00 0.00 C ATOM 25 C PHE A 2 9.818 5.696 10.263 1.00 0.00 C ATOM 26 O PHE A 2 10.372 4.620 10.146 1.00 0.00 O ATOM 27 CB PHE A 2 11.821 6.981 11.082 1.00 0.00 C ATOM 28 CG PHE A 2 13.085 6.988 10.256 1.00 0.00 C ATOM 29 CD1 PHE A 2 13.191 7.832 9.145 1.00 0.00 C ATOM 30 CD2 PHE A 2 14.151 6.147 10.601 1.00 0.00 C ATOM 31 CE1 PHE A 2 14.362 7.836 8.378 1.00 0.00 C ATOM 32 CE2 PHE A 2 15.322 6.153 9.835 1.00 0.00 C ATOM 33 CZ PHE A 2 15.428 6.997 8.723 1.00 0.00 C ATOM 0 H PHE A 2 9.977 8.465 11.581 1.00 0.00 H new ATOM 0 HA PHE A 2 10.892 7.112 9.106 1.00 0.00 H new ATOM 0 HB2 PHE A 2 11.803 7.845 11.746 1.00 0.00 H new ATOM 0 HB3 PHE A 2 11.791 6.093 11.713 1.00 0.00 H new ATOM 0 HD1 PHE A 2 12.369 8.480 8.879 1.00 0.00 H new ATOM 0 HD2 PHE A 2 14.069 5.494 11.458 1.00 0.00 H new ATOM 0 HE1 PHE A 2 14.443 8.487 7.520 1.00 0.00 H new ATOM 0 HE2 PHE A 2 16.145 5.506 10.102 1.00 0.00 H new ATOM 0 HZ PHE A 2 16.332 7.001 8.132 1.00 0.00 H new ATOM 43 N HIS A 3 8.534 5.771 10.491 1.00 0.00 N ATOM 44 CA HIS A 3 7.726 4.523 10.611 1.00 0.00 C ATOM 45 C HIS A 3 6.972 4.243 9.306 1.00 0.00 C ATOM 46 O HIS A 3 6.621 3.117 9.013 1.00 0.00 O ATOM 47 CB HIS A 3 6.742 4.798 11.749 1.00 0.00 C ATOM 48 CG HIS A 3 5.953 3.552 12.043 1.00 0.00 C ATOM 49 ND1 HIS A 3 6.190 2.355 11.385 1.00 0.00 N ATOM 50 CD2 HIS A 3 4.929 3.301 12.922 1.00 0.00 C ATOM 51 CE1 HIS A 3 5.326 1.447 11.873 1.00 0.00 C ATOM 52 NE2 HIS A 3 4.535 1.970 12.813 1.00 0.00 N ATOM 0 H HIS A 3 8.011 6.640 10.599 1.00 0.00 H new ATOM 0 HA HIS A 3 8.348 3.650 10.808 1.00 0.00 H new ATOM 0 HB2 HIS A 3 7.281 5.118 12.640 1.00 0.00 H new ATOM 0 HB3 HIS A 3 6.069 5.610 11.474 1.00 0.00 H new ATOM 0 HD1 HIS A 3 6.892 2.193 10.663 1.00 0.00 H new ATOM 0 HD2 HIS A 3 4.495 4.025 13.595 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.278 0.419 11.544 1.00 0.00 H new ATOM 60 N HIS A 4 6.718 5.255 8.524 1.00 0.00 N ATOM 61 CA HIS A 4 5.984 5.040 7.243 1.00 0.00 C ATOM 62 C HIS A 4 6.970 4.821 6.092 1.00 0.00 C ATOM 63 O HIS A 4 6.641 4.226 5.085 1.00 0.00 O ATOM 64 CB HIS A 4 5.186 6.326 7.028 1.00 0.00 C ATOM 65 CG HIS A 4 3.975 6.319 7.920 1.00 0.00 C ATOM 66 ND1 HIS A 4 3.272 5.158 8.202 1.00 0.00 N ATOM 67 CD2 HIS A 4 3.331 7.322 8.601 1.00 0.00 C ATOM 68 CE1 HIS A 4 2.256 5.488 9.020 1.00 0.00 C ATOM 69 NE2 HIS A 4 2.245 6.796 9.294 1.00 0.00 N ATOM 0 H HIS A 4 6.986 6.221 8.715 1.00 0.00 H new ATOM 0 HA HIS A 4 5.342 4.160 7.278 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.808 7.194 7.248 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.882 6.408 5.984 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.623 8.362 8.599 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.537 4.782 9.408 1.00 0.00 H new ATOM 0 HE2 HIS A 4 1.583 7.300 9.884 1.00 0.00 H new ATOM 77 N ILE A 5 8.175 5.300 6.232 1.00 0.00 N ATOM 78 CA ILE A 5 9.182 5.124 5.144 1.00 0.00 C ATOM 79 C ILE A 5 9.827 3.740 5.227 1.00 0.00 C ATOM 80 O ILE A 5 10.318 3.214 4.249 1.00 0.00 O ATOM 81 CB ILE A 5 10.231 6.206 5.395 1.00 0.00 C ATOM 82 CG1 ILE A 5 10.696 6.141 6.851 1.00 0.00 C ATOM 83 CG2 ILE A 5 9.626 7.583 5.114 1.00 0.00 C ATOM 84 CD1 ILE A 5 12.225 6.132 6.901 1.00 0.00 C ATOM 0 H ILE A 5 8.508 5.806 7.053 1.00 0.00 H new ATOM 0 HA ILE A 5 8.729 5.206 4.156 1.00 0.00 H new ATOM 0 HB ILE A 5 11.082 6.043 4.734 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.309 6.996 7.406 1.00 0.00 H new ATOM 0 HG13 ILE A 5 10.301 5.245 7.330 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.376 8.353 5.294 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.298 7.631 4.076 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.773 7.747 5.772 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.555 6.086 7.939 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.602 5.263 6.361 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.610 7.041 6.438 1.00 0.00 H new ATOM 96 N PHE A 6 9.843 3.152 6.390 1.00 0.00 N ATOM 97 CA PHE A 6 10.475 1.809 6.532 1.00 0.00 C ATOM 98 C PHE A 6 9.541 0.705 6.034 1.00 0.00 C ATOM 99 O PHE A 6 8.697 0.920 5.187 1.00 0.00 O ATOM 100 CB PHE A 6 10.736 1.651 8.028 1.00 0.00 C ATOM 101 CG PHE A 6 12.206 1.401 8.251 1.00 0.00 C ATOM 102 CD1 PHE A 6 13.108 2.471 8.227 1.00 0.00 C ATOM 103 CD2 PHE A 6 12.668 0.099 8.479 1.00 0.00 C ATOM 104 CE1 PHE A 6 14.473 2.241 8.433 1.00 0.00 C ATOM 105 CE2 PHE A 6 14.034 -0.132 8.684 1.00 0.00 C ATOM 106 CZ PHE A 6 14.936 0.939 8.662 1.00 0.00 C ATOM 0 H PHE A 6 9.448 3.541 7.246 1.00 0.00 H new ATOM 0 HA PHE A 6 11.388 1.729 5.941 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.423 2.549 8.561 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.150 0.823 8.426 1.00 0.00 H new ATOM 0 HD1 PHE A 6 12.750 3.475 8.049 1.00 0.00 H new ATOM 0 HD2 PHE A 6 11.972 -0.726 8.497 1.00 0.00 H new ATOM 0 HE1 PHE A 6 15.169 3.067 8.415 1.00 0.00 H new ATOM 0 HE2 PHE A 6 14.392 -1.136 8.859 1.00 0.00 H new ATOM 0 HZ PHE A 6 15.989 0.761 8.822 1.00 0.00 H new ATOM 116 N ARG A 7 9.705 -0.482 6.550 1.00 0.00 N ATOM 117 CA ARG A 7 8.850 -1.622 6.113 1.00 0.00 C ATOM 118 C ARG A 7 7.365 -1.253 6.174 1.00 0.00 C ATOM 119 O ARG A 7 6.770 -0.914 5.171 1.00 0.00 O ATOM 120 CB ARG A 7 9.163 -2.745 7.102 1.00 0.00 C ATOM 121 CG ARG A 7 9.746 -3.938 6.347 1.00 0.00 C ATOM 122 CD ARG A 7 10.024 -5.075 7.331 1.00 0.00 C ATOM 123 NE ARG A 7 10.062 -6.306 6.494 1.00 0.00 N ATOM 124 CZ ARG A 7 9.015 -6.653 5.796 1.00 0.00 C ATOM 125 NH1 ARG A 7 7.870 -6.848 6.392 1.00 0.00 N ATOM 126 NH2 ARG A 7 9.112 -6.804 4.504 1.00 0.00 N ATOM 0 H ARG A 7 10.399 -0.713 7.261 1.00 0.00 H new ATOM 0 HA ARG A 7 9.052 -1.908 5.081 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.870 -2.396 7.854 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.257 -3.042 7.630 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.050 -4.271 5.577 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.666 -3.647 5.840 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.969 -4.923 7.853 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.246 -5.138 8.092 1.00 0.00 H new ATOM 0 HE ARG A 7 10.906 -6.878 6.466 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.794 -6.729 7.402 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.051 -7.119 5.847 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.007 -6.651 4.038 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.293 -7.075 3.959 1.00 0.00 H new ATOM 140 N PRO A 8 6.812 -1.351 7.355 1.00 0.00 N ATOM 141 CA PRO A 8 5.367 -1.033 7.502 1.00 0.00 C ATOM 142 C PRO A 8 4.988 0.183 6.652 1.00 0.00 C ATOM 143 O PRO A 8 5.122 1.315 7.074 1.00 0.00 O ATOM 144 CB PRO A 8 5.205 -0.722 8.987 1.00 0.00 C ATOM 145 CG PRO A 8 6.557 -0.286 9.435 1.00 0.00 C ATOM 146 CD PRO A 8 7.554 -1.021 8.582 1.00 0.00 C ATOM 0 HA PRO A 8 4.724 -1.848 7.170 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.464 0.060 9.149 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.869 -1.599 9.540 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.673 0.792 9.323 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.707 -0.515 10.490 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.425 -0.402 8.366 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.918 -1.920 9.080 1.00 0.00 H new ATOM 154 N ILE A 9 4.505 -0.042 5.460 1.00 0.00 N ATOM 155 CA ILE A 9 4.109 1.102 4.589 1.00 0.00 C ATOM 156 C ILE A 9 2.719 1.607 5.005 1.00 0.00 C ATOM 157 O ILE A 9 2.466 1.849 6.168 1.00 0.00 O ATOM 158 CB ILE A 9 4.093 0.537 3.165 1.00 0.00 C ATOM 159 CG1 ILE A 9 5.319 -0.356 2.951 1.00 0.00 C ATOM 160 CG2 ILE A 9 4.128 1.691 2.160 1.00 0.00 C ATOM 161 CD1 ILE A 9 5.474 -0.668 1.461 1.00 0.00 C ATOM 0 H ILE A 9 4.368 -0.967 5.052 1.00 0.00 H new ATOM 0 HA ILE A 9 4.791 1.949 4.667 1.00 0.00 H new ATOM 0 HB ILE A 9 3.186 -0.050 3.020 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.214 0.143 3.323 1.00 0.00 H new ATOM 0 HG13 ILE A 9 5.211 -1.281 3.517 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.117 1.291 1.146 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.257 2.329 2.308 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.036 2.276 2.309 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.347 -1.303 1.311 1.00 0.00 H new ATOM 0 HD12 ILE A 9 4.583 -1.184 1.103 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.602 0.261 0.906 1.00 0.00 H new ATOM 173 N VAL A 10 1.816 1.771 4.074 1.00 0.00 N ATOM 174 CA VAL A 10 0.454 2.259 4.443 1.00 0.00 C ATOM 175 C VAL A 10 -0.314 1.176 5.208 1.00 0.00 C ATOM 176 O VAL A 10 -0.036 -0.003 5.087 1.00 0.00 O ATOM 177 CB VAL A 10 -0.238 2.574 3.116 1.00 0.00 C ATOM 178 CG1 VAL A 10 -0.092 1.385 2.165 1.00 0.00 C ATOM 179 CG2 VAL A 10 -1.723 2.840 3.372 1.00 0.00 C ATOM 0 H VAL A 10 1.961 1.590 3.081 1.00 0.00 H new ATOM 0 HA VAL A 10 0.498 3.133 5.093 1.00 0.00 H new ATOM 0 HB VAL A 10 0.222 3.454 2.667 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.586 1.612 1.220 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.965 1.191 1.984 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.551 0.503 2.612 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.220 3.065 2.429 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.179 1.957 3.821 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.829 3.687 4.049 1.00 0.00 H new ATOM 189 N HIS A 11 -1.276 1.571 5.996 1.00 0.00 N ATOM 190 CA HIS A 11 -2.063 0.574 6.778 1.00 0.00 C ATOM 191 C HIS A 11 -2.601 -0.530 5.868 1.00 0.00 C ATOM 192 O HIS A 11 -2.010 -1.586 5.749 1.00 0.00 O ATOM 193 CB HIS A 11 -3.209 1.373 7.400 1.00 0.00 C ATOM 194 CG HIS A 11 -4.078 0.455 8.216 1.00 0.00 C ATOM 195 ND1 HIS A 11 -4.488 0.776 9.501 1.00 0.00 N ATOM 196 CD2 HIS A 11 -4.622 -0.776 7.945 1.00 0.00 C ATOM 197 CE1 HIS A 11 -5.243 -0.243 9.951 1.00 0.00 C ATOM 198 NE2 HIS A 11 -5.358 -1.215 9.041 1.00 0.00 N ATOM 0 H HIS A 11 -1.552 2.543 6.133 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.455 0.077 7.534 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.811 2.169 8.030 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.800 1.850 6.618 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.497 -1.321 7.021 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.700 -0.272 10.929 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.874 -2.090 9.131 1.00 0.00 H new ATOM 206 N VAL A 12 -3.717 -0.310 5.234 1.00 0.00 N ATOM 207 CA VAL A 12 -4.272 -1.374 4.354 1.00 0.00 C ATOM 208 C VAL A 12 -3.191 -1.900 3.419 1.00 0.00 C ATOM 209 O VAL A 12 -3.280 -3.006 2.925 1.00 0.00 O ATOM 210 CB VAL A 12 -5.412 -0.741 3.566 1.00 0.00 C ATOM 211 CG1 VAL A 12 -6.674 -0.777 4.421 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.070 0.708 3.204 1.00 0.00 C ATOM 0 H VAL A 12 -4.264 0.550 5.285 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.633 -2.221 4.937 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.570 -1.297 2.642 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.500 -0.327 3.870 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.920 -1.811 4.663 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.506 -0.219 5.342 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.894 1.147 2.641 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.907 1.282 4.116 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.165 0.727 2.597 1.00 0.00 H new ATOM 222 N GLY A 13 -2.155 -1.136 3.187 1.00 0.00 N ATOM 223 CA GLY A 13 -1.063 -1.640 2.303 1.00 0.00 C ATOM 224 C GLY A 13 -0.772 -3.072 2.731 1.00 0.00 C ATOM 225 O GLY A 13 -0.584 -3.960 1.922 1.00 0.00 O ATOM 0 H GLY A 13 -2.019 -0.199 3.565 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.366 -1.604 1.257 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.172 -1.020 2.399 1.00 0.00 H new ATOM 229 N LYS A 14 -0.789 -3.301 4.015 1.00 0.00 N ATOM 230 CA LYS A 14 -0.576 -4.675 4.534 1.00 0.00 C ATOM 231 C LYS A 14 -1.894 -5.443 4.427 1.00 0.00 C ATOM 232 O LYS A 14 -1.914 -6.635 4.194 1.00 0.00 O ATOM 233 CB LYS A 14 -0.170 -4.495 5.996 1.00 0.00 C ATOM 234 CG LYS A 14 1.348 -4.625 6.122 1.00 0.00 C ATOM 235 CD LYS A 14 1.943 -3.281 6.546 1.00 0.00 C ATOM 236 CE LYS A 14 2.281 -2.457 5.302 1.00 0.00 C ATOM 237 NZ LYS A 14 3.339 -3.235 4.600 1.00 0.00 N ATOM 0 H LYS A 14 -0.942 -2.589 4.729 1.00 0.00 H new ATOM 0 HA LYS A 14 0.183 -5.230 3.983 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.493 -3.519 6.357 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.663 -5.244 6.616 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.598 -5.393 6.854 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.777 -4.940 5.171 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.235 -2.739 7.173 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.840 -3.441 7.144 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.405 -2.322 4.668 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.636 -1.462 5.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.921 -2.591 4.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.940 -3.715 5.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.896 -3.943 3.981 1.00 0.00 H new ATOM 251 N THR A 15 -3.001 -4.760 4.590 1.00 0.00 N ATOM 252 CA THR A 15 -4.318 -5.453 4.487 1.00 0.00 C ATOM 253 C THR A 15 -4.369 -6.269 3.194 1.00 0.00 C ATOM 254 O THR A 15 -4.129 -7.460 3.191 1.00 0.00 O ATOM 255 CB THR A 15 -5.379 -4.352 4.461 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.564 -3.849 5.777 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.696 -4.938 3.950 1.00 0.00 C ATOM 0 H THR A 15 -3.048 -3.761 4.788 1.00 0.00 H new ATOM 0 HA THR A 15 -4.482 -6.137 5.320 1.00 0.00 H new ATOM 0 HB THR A 15 -5.058 -3.544 3.804 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.491 -3.551 5.886 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.457 -4.158 3.929 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.553 -5.333 2.944 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.018 -5.742 4.612 1.00 0.00 H new ATOM 265 N ILE A 16 -4.677 -5.637 2.094 1.00 0.00 N ATOM 266 CA ILE A 16 -4.734 -6.380 0.807 1.00 0.00 C ATOM 267 C ILE A 16 -3.509 -7.287 0.690 1.00 0.00 C ATOM 268 O ILE A 16 -3.556 -8.335 0.077 1.00 0.00 O ATOM 269 CB ILE A 16 -4.723 -5.302 -0.277 1.00 0.00 C ATOM 270 CG1 ILE A 16 -3.479 -4.428 -0.118 1.00 0.00 C ATOM 271 CG2 ILE A 16 -5.975 -4.432 -0.144 1.00 0.00 C ATOM 272 CD1 ILE A 16 -3.097 -3.833 -1.475 1.00 0.00 C ATOM 0 H ILE A 16 -4.891 -4.642 2.033 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.615 -7.016 0.724 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.710 -5.776 -1.258 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.671 -3.630 0.600 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.653 -5.020 0.277 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.968 -3.663 -0.917 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -6.863 -5.053 -0.258 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -5.987 -3.959 0.838 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.210 -3.210 -1.362 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.888 -4.638 -2.179 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.921 -3.227 -1.851 1.00 0.00 H new ATOM 284 N HIS A 17 -2.418 -6.899 1.292 1.00 0.00 N ATOM 285 CA HIS A 17 -1.196 -7.744 1.234 1.00 0.00 C ATOM 286 C HIS A 17 -1.408 -8.989 2.085 1.00 0.00 C ATOM 287 O HIS A 17 -0.902 -10.052 1.789 1.00 0.00 O ATOM 288 CB HIS A 17 -0.079 -6.875 1.815 1.00 0.00 C ATOM 289 CG HIS A 17 1.147 -7.717 2.044 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.398 -7.340 1.582 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.329 -8.919 2.682 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.271 -8.298 1.946 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.671 -9.283 2.620 1.00 0.00 N ATOM 0 H HIS A 17 -2.322 -6.032 1.821 1.00 0.00 H new ATOM 0 HA HIS A 17 -0.957 -8.074 0.223 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.151 -6.057 1.133 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.405 -6.426 2.753 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.550 -9.494 3.159 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.327 -8.273 1.721 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.104 -10.122 3.006 1.00 0.00 H new ATOM 301 N ARG A 18 -2.157 -8.868 3.143 1.00 0.00 N ATOM 302 CA ARG A 18 -2.398 -10.050 4.010 1.00 0.00 C ATOM 303 C ARG A 18 -3.449 -10.958 3.375 1.00 0.00 C ATOM 304 O ARG A 18 -3.655 -12.077 3.801 1.00 0.00 O ATOM 305 CB ARG A 18 -2.909 -9.479 5.328 1.00 0.00 C ATOM 306 CG ARG A 18 -3.333 -10.630 6.235 1.00 0.00 C ATOM 307 CD ARG A 18 -4.834 -10.887 6.069 1.00 0.00 C ATOM 308 NE ARG A 18 -5.124 -12.051 6.951 1.00 0.00 N ATOM 309 CZ ARG A 18 -5.660 -11.862 8.126 1.00 0.00 C ATOM 310 NH1 ARG A 18 -6.570 -10.939 8.288 1.00 0.00 N ATOM 311 NH2 ARG A 18 -5.284 -12.592 9.140 1.00 0.00 N ATOM 0 H ARG A 18 -2.611 -8.005 3.443 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.499 -10.651 4.151 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.130 -8.887 5.809 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.751 -8.811 5.148 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.770 -11.529 5.986 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.107 -10.390 7.274 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.419 -10.015 6.361 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.085 -11.106 5.031 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.904 -12.996 6.637 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.862 -10.366 7.496 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.989 -10.791 9.206 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.571 -13.311 9.015 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.703 -12.444 10.058 1.00 0.00 H new ATOM 325 N LEU A 19 -4.118 -10.488 2.359 1.00 0.00 N ATOM 326 CA LEU A 19 -5.154 -11.337 1.705 1.00 0.00 C ATOM 327 C LEU A 19 -4.518 -12.127 0.568 1.00 0.00 C ATOM 328 O LEU A 19 -4.933 -13.223 0.245 1.00 0.00 O ATOM 329 CB LEU A 19 -6.220 -10.375 1.165 1.00 0.00 C ATOM 330 CG LEU A 19 -6.312 -9.125 2.045 1.00 0.00 C ATOM 331 CD1 LEU A 19 -7.604 -8.372 1.727 1.00 0.00 C ATOM 332 CD2 LEU A 19 -6.308 -9.537 3.518 1.00 0.00 C ATOM 0 H LEU A 19 -3.994 -9.560 1.955 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.594 -12.052 2.400 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.975 -10.089 0.142 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.187 -10.876 1.133 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.458 -8.477 1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.670 -7.482 2.353 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.605 -8.078 0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.460 -9.018 1.924 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.373 -8.648 4.145 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.162 -10.185 3.717 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.386 -10.073 3.743 1.00 0.00 H new ATOM 344 N VAL A 20 -3.501 -11.583 -0.028 1.00 0.00 N ATOM 345 CA VAL A 20 -2.815 -12.306 -1.135 1.00 0.00 C ATOM 346 C VAL A 20 -2.029 -13.463 -0.540 1.00 0.00 C ATOM 347 O VAL A 20 -1.858 -14.503 -1.145 1.00 0.00 O ATOM 348 CB VAL A 20 -1.855 -11.290 -1.780 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.478 -9.905 -1.759 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.539 -11.238 -0.999 1.00 0.00 C ATOM 0 H VAL A 20 -3.112 -10.668 0.201 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.515 -12.701 -1.871 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.665 -11.601 -2.807 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.793 -9.191 -2.217 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.414 -9.919 -2.317 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.674 -9.610 -0.728 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.132 -10.516 -1.464 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.738 -10.938 0.030 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.073 -12.223 -1.006 1.00 0.00 H new ATOM 360 N THR A 21 -1.530 -13.267 0.646 1.00 0.00 N ATOM 361 CA THR A 21 -0.733 -14.327 1.292 1.00 0.00 C ATOM 362 C THR A 21 -1.645 -15.265 2.084 1.00 0.00 C ATOM 363 O THR A 21 -1.561 -16.472 1.976 1.00 0.00 O ATOM 364 CB THR A 21 0.231 -13.592 2.226 1.00 0.00 C ATOM 365 OG1 THR A 21 0.290 -12.220 1.859 1.00 0.00 O ATOM 366 CG2 THR A 21 1.625 -14.210 2.115 1.00 0.00 C ATOM 0 H THR A 21 -1.644 -12.413 1.193 1.00 0.00 H new ATOM 0 HA THR A 21 -0.201 -14.942 0.567 1.00 0.00 H new ATOM 0 HB THR A 21 -0.122 -13.680 3.253 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.414 -11.725 2.328 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.310 -13.685 2.781 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.580 -15.262 2.397 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.980 -14.124 1.088 1.00 0.00 H new ATOM 374 N GLY A 22 -2.515 -14.712 2.880 1.00 0.00 N ATOM 375 CA GLY A 22 -3.438 -15.562 3.685 1.00 0.00 C ATOM 376 C GLY A 22 -2.709 -16.074 4.928 1.00 0.00 C ATOM 377 O GLY A 22 -3.153 -15.762 6.022 1.00 0.00 O ATOM 378 OXT GLY A 22 -1.721 -16.771 4.767 1.00 0.00 O ATOM 0 H GLY A 22 -2.628 -13.707 3.009 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.317 -14.987 3.977 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.791 -16.402 3.086 1.00 0.00 H new TER 382 GLY A 22