USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 172 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 ARG N :NH3+ 143:sc= 0.0324 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.213 USER MOD Single : A 7 TYR OH : rot 69:sc= 0.292 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.57 X(o=-0.57,f=-0.3) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 5:sc= 0.67! USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -10.934 5.152 5.200 1.00 0.00 N ATOM 2 CA ARG A 1 -9.639 5.701 4.707 1.00 0.00 C ATOM 3 C ARG A 1 -9.343 5.137 3.315 1.00 0.00 C ATOM 4 O ARG A 1 -9.809 4.076 2.951 1.00 0.00 O ATOM 5 CB ARG A 1 -8.516 5.302 5.668 1.00 0.00 C ATOM 6 CG ARG A 1 -8.045 6.534 6.443 1.00 0.00 C ATOM 7 CD ARG A 1 -6.530 6.684 6.292 1.00 0.00 C ATOM 8 NE ARG A 1 -5.858 6.223 7.538 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.755 5.527 7.467 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.690 6.045 6.918 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.718 4.312 7.944 1.00 0.00 N ATOM 0 H1 ARG A 1 -10.870 4.978 6.223 1.00 0.00 H new ATOM 0 H2 ARG A 1 -11.695 5.836 5.012 1.00 0.00 H new ATOM 0 H3 ARG A 1 -11.142 4.259 4.709 1.00 0.00 H new ATOM 0 HA ARG A 1 -9.702 6.788 4.653 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -8.870 4.537 6.360 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.684 4.869 5.112 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.548 7.426 6.070 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.308 6.437 7.496 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.179 6.101 5.440 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.275 7.725 6.093 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.259 6.451 8.448 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.719 6.994 6.544 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.829 5.501 6.863 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.550 3.907 8.372 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.857 3.768 7.889 1.00 0.00 H new ATOM 27 N SER A 2 -8.572 5.841 2.532 1.00 0.00 N ATOM 28 CA SER A 2 -8.244 5.348 1.164 1.00 0.00 C ATOM 29 C SER A 2 -7.083 4.353 1.247 1.00 0.00 C ATOM 30 O SER A 2 -6.973 3.604 2.197 1.00 0.00 O ATOM 31 CB SER A 2 -7.850 6.533 0.281 1.00 0.00 C ATOM 32 OG SER A 2 -6.569 7.005 0.677 1.00 0.00 O ATOM 0 H SER A 2 -8.154 6.738 2.781 1.00 0.00 H new ATOM 0 HA SER A 2 -9.113 4.850 0.733 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.832 6.231 -0.766 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.588 7.330 0.371 1.00 0.00 H new ATOM 0 HG SER A 2 -6.311 7.764 0.113 1.00 0.00 H new ATOM 38 N CYS A 3 -6.207 4.359 0.268 1.00 0.00 N ATOM 39 CA CYS A 3 -5.044 3.447 0.270 1.00 0.00 C ATOM 40 C CYS A 3 -5.393 2.121 0.941 1.00 0.00 C ATOM 41 O CYS A 3 -5.263 1.952 2.136 1.00 0.00 O ATOM 42 CB CYS A 3 -3.906 4.142 0.996 1.00 0.00 C ATOM 43 SG CYS A 3 -3.389 5.621 0.060 1.00 0.00 S ATOM 0 H CYS A 3 -6.261 4.975 -0.543 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.747 3.217 -0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.223 4.427 1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.064 3.459 1.110 1.00 0.00 H new ATOM 48 N CYS A 4 -5.825 1.181 0.152 1.00 0.00 N ATOM 49 CA CYS A 4 -6.182 -0.161 0.678 1.00 0.00 C ATOM 50 C CYS A 4 -5.107 -0.605 1.684 1.00 0.00 C ATOM 51 O CYS A 4 -4.063 0.002 1.763 1.00 0.00 O ATOM 52 CB CYS A 4 -6.208 -1.131 -0.502 1.00 0.00 C ATOM 53 SG CYS A 4 -7.692 -0.867 -1.514 1.00 0.00 S ATOM 0 H CYS A 4 -5.948 1.289 -0.855 1.00 0.00 H new ATOM 0 HA CYS A 4 -7.152 -0.140 1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.316 -0.993 -1.113 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.189 -2.158 -0.136 1.00 0.00 H new ATOM 58 N PRO A 5 -5.385 -1.652 2.420 1.00 0.00 N ATOM 59 CA PRO A 5 -4.437 -2.186 3.418 1.00 0.00 C ATOM 60 C PRO A 5 -3.319 -2.986 2.731 1.00 0.00 C ATOM 61 O PRO A 5 -3.529 -3.617 1.718 1.00 0.00 O ATOM 62 CB PRO A 5 -5.309 -3.092 4.294 1.00 0.00 C ATOM 63 CG PRO A 5 -6.544 -3.466 3.440 1.00 0.00 C ATOM 64 CD PRO A 5 -6.662 -2.393 2.339 1.00 0.00 C ATOM 0 HA PRO A 5 -3.934 -1.407 3.991 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.761 -3.984 4.596 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.609 -2.578 5.207 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.427 -4.458 3.003 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.445 -3.492 4.053 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.800 -2.844 1.356 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -7.515 -1.737 2.511 1.00 0.00 H new ATOM 72 N CYS A 6 -2.126 -2.951 3.271 1.00 0.00 N ATOM 73 CA CYS A 6 -0.994 -3.697 2.645 1.00 0.00 C ATOM 74 C CYS A 6 -1.424 -5.112 2.275 1.00 0.00 C ATOM 75 O CYS A 6 -1.441 -5.475 1.115 1.00 0.00 O ATOM 76 CB CYS A 6 0.199 -3.764 3.604 1.00 0.00 C ATOM 77 SG CYS A 6 -0.334 -3.720 5.332 1.00 0.00 S ATOM 0 H CYS A 6 -1.888 -2.437 4.119 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.699 -3.165 1.741 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.764 -4.678 3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.871 -2.929 3.408 1.00 0.00 H new ATOM 82 N TYR A 7 -1.762 -5.914 3.246 1.00 0.00 N ATOM 83 CA TYR A 7 -2.188 -7.317 2.953 1.00 0.00 C ATOM 84 C TYR A 7 -3.050 -7.317 1.701 1.00 0.00 C ATOM 85 O TYR A 7 -2.990 -8.211 0.881 1.00 0.00 O ATOM 86 CB TYR A 7 -2.989 -7.854 4.152 1.00 0.00 C ATOM 87 CG TYR A 7 -4.474 -7.935 3.850 1.00 0.00 C ATOM 88 CD1 TYR A 7 -5.287 -6.809 4.025 1.00 0.00 C ATOM 89 CD2 TYR A 7 -5.032 -9.138 3.399 1.00 0.00 C ATOM 90 CE1 TYR A 7 -6.658 -6.885 3.750 1.00 0.00 C ATOM 91 CE2 TYR A 7 -6.402 -9.213 3.122 1.00 0.00 C ATOM 92 CZ TYR A 7 -7.215 -8.086 3.297 1.00 0.00 C ATOM 93 OH TYR A 7 -8.566 -8.161 3.025 1.00 0.00 O ATOM 0 H TYR A 7 -1.762 -5.660 4.234 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.319 -7.955 2.789 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -2.619 -8.843 4.422 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.829 -7.207 5.015 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -4.857 -5.881 4.372 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.405 -10.007 3.265 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.285 -6.017 3.888 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.832 -10.140 2.773 1.00 0.00 H new ATOM 0 HH TYR A 7 -8.769 -7.628 2.228 1.00 0.00 H new ATOM 103 N TRP A 8 -3.859 -6.314 1.565 1.00 0.00 N ATOM 104 CA TRP A 8 -4.738 -6.244 0.382 1.00 0.00 C ATOM 105 C TRP A 8 -4.710 -4.823 -0.198 1.00 0.00 C ATOM 106 O TRP A 8 -5.669 -4.091 -0.097 1.00 0.00 O ATOM 107 CB TRP A 8 -6.163 -6.609 0.799 1.00 0.00 C ATOM 108 CG TRP A 8 -7.037 -6.640 -0.406 1.00 0.00 C ATOM 109 CD1 TRP A 8 -6.610 -6.857 -1.665 1.00 0.00 C ATOM 110 CD2 TRP A 8 -8.469 -6.434 -0.493 1.00 0.00 C ATOM 111 NE1 TRP A 8 -7.688 -6.821 -2.520 1.00 0.00 N ATOM 112 CE2 TRP A 8 -8.855 -6.555 -1.848 1.00 0.00 C ATOM 113 CE3 TRP A 8 -9.465 -6.160 0.459 1.00 0.00 C ATOM 114 CZ2 TRP A 8 -10.173 -6.407 -2.245 1.00 0.00 C ATOM 115 CZ3 TRP A 8 -10.799 -6.002 0.057 1.00 0.00 C ATOM 116 CH2 TRP A 8 -11.149 -6.126 -1.294 1.00 0.00 C ATOM 0 H TRP A 8 -3.948 -5.540 2.223 1.00 0.00 H new ATOM 0 HA TRP A 8 -4.391 -6.943 -0.379 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -6.172 -7.580 1.293 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -6.541 -5.882 1.518 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.585 -7.031 -1.957 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -7.627 -6.973 -3.527 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -9.203 -6.071 1.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -10.442 -6.509 -3.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -11.560 -5.784 0.792 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -12.178 -6.003 -1.598 1.00 0.00 H new ATOM 127 N GLY A 9 -3.608 -4.424 -0.786 1.00 0.00 N ATOM 128 CA GLY A 9 -3.503 -3.038 -1.352 1.00 0.00 C ATOM 129 C GLY A 9 -4.289 -2.908 -2.662 1.00 0.00 C ATOM 130 O GLY A 9 -4.717 -1.831 -3.026 1.00 0.00 O ATOM 0 H GLY A 9 -2.773 -4.999 -0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.880 -2.317 -0.626 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.455 -2.794 -1.529 1.00 0.00 H new ATOM 134 N GLY A 10 -4.470 -3.978 -3.382 1.00 0.00 N ATOM 135 CA GLY A 10 -5.210 -3.892 -4.671 1.00 0.00 C ATOM 136 C GLY A 10 -6.720 -3.936 -4.428 1.00 0.00 C ATOM 137 O GLY A 10 -7.497 -4.189 -5.327 1.00 0.00 O ATOM 0 H GLY A 10 -4.137 -4.910 -3.134 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.946 -2.969 -5.187 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.916 -4.716 -5.321 1.00 0.00 H new ATOM 141 N CYS A 11 -7.136 -3.718 -3.220 1.00 0.00 N ATOM 142 CA CYS A 11 -8.579 -3.770 -2.898 1.00 0.00 C ATOM 143 C CYS A 11 -9.343 -2.616 -3.586 1.00 0.00 C ATOM 144 O CYS A 11 -8.748 -1.786 -4.243 1.00 0.00 O ATOM 145 CB CYS A 11 -8.710 -3.750 -1.372 1.00 0.00 C ATOM 146 SG CYS A 11 -9.104 -2.091 -0.733 1.00 0.00 S ATOM 0 H CYS A 11 -6.528 -3.503 -2.430 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.034 -4.684 -3.281 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.489 -4.449 -1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.778 -4.097 -0.925 1.00 0.00 H new ATOM 151 N PRO A 12 -10.654 -2.641 -3.446 1.00 0.00 N ATOM 152 CA PRO A 12 -11.558 -1.653 -4.077 1.00 0.00 C ATOM 153 C PRO A 12 -11.514 -0.282 -3.390 1.00 0.00 C ATOM 154 O PRO A 12 -11.247 0.722 -4.021 1.00 0.00 O ATOM 155 CB PRO A 12 -12.945 -2.290 -3.913 1.00 0.00 C ATOM 156 CG PRO A 12 -12.835 -3.266 -2.729 1.00 0.00 C ATOM 157 CD PRO A 12 -11.355 -3.659 -2.640 1.00 0.00 C ATOM 0 HA PRO A 12 -11.279 -1.454 -5.112 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -13.702 -1.529 -3.721 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.242 -2.813 -4.822 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.170 -2.797 -1.804 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.463 -4.143 -2.887 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.005 -3.658 -1.608 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.186 -4.662 -3.033 1.00 0.00 H new ATOM 165 N TRP A 13 -11.800 -0.213 -2.117 1.00 0.00 N ATOM 166 CA TRP A 13 -11.796 1.115 -1.438 1.00 0.00 C ATOM 167 C TRP A 13 -10.359 1.599 -1.246 1.00 0.00 C ATOM 168 O TRP A 13 -9.544 0.939 -0.635 1.00 0.00 O ATOM 169 CB TRP A 13 -12.483 1.011 -0.072 1.00 0.00 C ATOM 170 CG TRP A 13 -11.611 0.247 0.867 1.00 0.00 C ATOM 171 CD1 TRP A 13 -10.654 0.780 1.663 1.00 0.00 C ATOM 172 CD2 TRP A 13 -11.605 -1.179 1.119 1.00 0.00 C ATOM 173 NE1 TRP A 13 -10.056 -0.241 2.382 1.00 0.00 N ATOM 174 CE2 TRP A 13 -10.612 -1.468 2.080 1.00 0.00 C ATOM 175 CE3 TRP A 13 -12.363 -2.236 0.603 1.00 0.00 C ATOM 176 CZ2 TRP A 13 -10.378 -2.773 2.515 1.00 0.00 C ATOM 177 CZ3 TRP A 13 -12.135 -3.550 1.036 1.00 0.00 C ATOM 178 CH2 TRP A 13 -11.142 -3.819 1.991 1.00 0.00 C ATOM 0 H TRP A 13 -12.034 -1.009 -1.524 1.00 0.00 H new ATOM 0 HA TRP A 13 -12.338 1.826 -2.061 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -12.678 2.007 0.325 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -13.448 0.514 -0.175 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -10.399 1.828 1.726 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -9.299 -0.104 3.052 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -13.128 -2.039 -0.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -9.613 -2.973 3.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -12.726 -4.359 0.633 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -10.969 -4.833 2.320 1.00 0.00 H new ATOM 189 N GLY A 14 -10.048 2.754 -1.763 1.00 0.00 N ATOM 190 CA GLY A 14 -8.670 3.291 -1.610 1.00 0.00 C ATOM 191 C GLY A 14 -7.864 3.024 -2.879 1.00 0.00 C ATOM 192 O GLY A 14 -8.391 3.019 -3.974 1.00 0.00 O ATOM 0 H GLY A 14 -10.690 3.350 -2.286 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.708 4.362 -1.411 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.182 2.825 -0.754 1.00 0.00 H new ATOM 196 N GLN A 15 -6.587 2.809 -2.738 1.00 0.00 N ATOM 197 CA GLN A 15 -5.736 2.549 -3.929 1.00 0.00 C ATOM 198 C GLN A 15 -4.662 1.512 -3.583 1.00 0.00 C ATOM 199 O GLN A 15 -4.856 0.652 -2.748 1.00 0.00 O ATOM 200 CB GLN A 15 -5.063 3.852 -4.366 1.00 0.00 C ATOM 201 CG GLN A 15 -6.103 4.974 -4.408 1.00 0.00 C ATOM 202 CD GLN A 15 -5.393 6.322 -4.545 1.00 0.00 C ATOM 203 OE1 GLN A 15 -5.408 7.126 -3.635 1.00 0.00 O ATOM 204 NE2 GLN A 15 -4.767 6.606 -5.654 1.00 0.00 N ATOM 0 H GLN A 15 -6.095 2.802 -1.845 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.357 2.167 -4.739 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.262 4.110 -3.674 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.607 3.727 -5.348 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.784 4.822 -5.246 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.707 4.959 -3.500 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.754 5.932 -6.419 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.291 7.502 -5.756 1.00 0.00 H new ATOM 213 N ASN A 16 -3.528 1.598 -4.223 1.00 0.00 N ATOM 214 CA ASN A 16 -2.429 0.648 -3.956 1.00 0.00 C ATOM 215 C ASN A 16 -1.320 1.381 -3.213 1.00 0.00 C ATOM 216 O ASN A 16 -0.223 1.544 -3.712 1.00 0.00 O ATOM 217 CB ASN A 16 -1.889 0.095 -5.275 1.00 0.00 C ATOM 218 CG ASN A 16 -2.161 1.080 -6.417 1.00 0.00 C ATOM 219 OD1 ASN A 16 -1.305 1.864 -6.775 1.00 0.00 O ATOM 220 ND2 ASN A 16 -3.325 1.071 -7.007 1.00 0.00 N ATOM 0 H ASN A 16 -3.320 2.302 -4.931 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.796 -0.182 -3.352 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.818 -0.086 -5.190 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.358 -0.864 -5.494 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.516 1.722 -7.769 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.044 0.413 -6.707 1.00 0.00 H new ATOM 227 N CYS A 17 -1.601 1.842 -2.037 1.00 0.00 N ATOM 228 CA CYS A 17 -0.592 2.586 -1.256 1.00 0.00 C ATOM 229 C CYS A 17 0.256 1.604 -0.446 1.00 0.00 C ATOM 230 O CYS A 17 1.047 1.987 0.394 1.00 0.00 O ATOM 231 CB CYS A 17 -1.393 3.432 -0.312 1.00 0.00 C ATOM 232 SG CYS A 17 -1.764 5.049 -1.005 1.00 0.00 S ATOM 0 H CYS A 17 -2.504 1.732 -1.576 1.00 0.00 H new ATOM 0 HA CYS A 17 0.075 3.171 -1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.324 2.920 -0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.842 3.555 0.621 1.00 0.00 H new ATOM 237 N TYR A 18 0.081 0.337 -0.686 1.00 0.00 N ATOM 238 CA TYR A 18 0.848 -0.693 0.060 1.00 0.00 C ATOM 239 C TYR A 18 1.047 -1.897 -0.861 1.00 0.00 C ATOM 240 O TYR A 18 0.511 -2.960 -0.617 1.00 0.00 O ATOM 241 CB TYR A 18 0.040 -1.115 1.280 1.00 0.00 C ATOM 242 CG TYR A 18 -0.286 0.082 2.140 1.00 0.00 C ATOM 243 CD1 TYR A 18 0.603 0.493 3.132 1.00 0.00 C ATOM 244 CD2 TYR A 18 -1.495 0.759 1.963 1.00 0.00 C ATOM 245 CE1 TYR A 18 0.290 1.587 3.948 1.00 0.00 C ATOM 246 CE2 TYR A 18 -1.814 1.850 2.781 1.00 0.00 C ATOM 247 CZ TYR A 18 -0.921 2.264 3.773 1.00 0.00 C ATOM 248 OH TYR A 18 -1.234 3.339 4.580 1.00 0.00 O ATOM 0 H TYR A 18 -0.571 -0.033 -1.378 1.00 0.00 H new ATOM 0 HA TYR A 18 1.814 -0.302 0.380 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.881 -1.603 0.962 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.603 -1.845 1.861 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.535 -0.034 3.272 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.184 0.441 1.195 1.00 0.00 H new ATOM 0 HE1 TYR A 18 0.983 1.908 4.712 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.750 2.371 2.645 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.111 3.695 4.325 1.00 0.00 H new ATOM 258 N PRO A 19 1.786 -1.677 -1.917 1.00 0.00 N ATOM 259 CA PRO A 19 2.049 -2.710 -2.930 1.00 0.00 C ATOM 260 C PRO A 19 3.164 -3.668 -2.491 1.00 0.00 C ATOM 261 O PRO A 19 3.325 -4.731 -3.057 1.00 0.00 O ATOM 262 CB PRO A 19 2.492 -1.901 -4.152 1.00 0.00 C ATOM 263 CG PRO A 19 3.005 -0.541 -3.617 1.00 0.00 C ATOM 264 CD PRO A 19 2.430 -0.377 -2.197 1.00 0.00 C ATOM 0 HA PRO A 19 1.179 -3.340 -3.114 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.277 -2.423 -4.699 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.662 -1.758 -4.844 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.095 -0.519 -3.598 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.681 0.276 -4.262 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.214 -0.156 -1.473 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.712 0.442 -2.150 1.00 0.00 H new ATOM 272 N GLU A 20 3.947 -3.312 -1.509 1.00 0.00 N ATOM 273 CA GLU A 20 5.044 -4.231 -1.092 1.00 0.00 C ATOM 274 C GLU A 20 5.360 -4.079 0.400 1.00 0.00 C ATOM 275 O GLU A 20 6.500 -4.189 0.806 1.00 0.00 O ATOM 276 CB GLU A 20 6.301 -3.914 -1.906 1.00 0.00 C ATOM 277 CG GLU A 20 6.868 -5.207 -2.495 1.00 0.00 C ATOM 278 CD GLU A 20 8.383 -5.070 -2.662 1.00 0.00 C ATOM 279 OE1 GLU A 20 8.802 -4.571 -3.693 1.00 0.00 O ATOM 280 OE2 GLU A 20 9.096 -5.466 -1.755 1.00 0.00 O ATOM 0 H GLU A 20 3.877 -2.440 -0.985 1.00 0.00 H new ATOM 0 HA GLU A 20 4.720 -5.256 -1.272 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.062 -3.212 -2.705 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.046 -3.434 -1.272 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.638 -6.048 -1.841 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.403 -5.415 -3.458 1.00 0.00 H new ATOM 287 N GLY A 21 4.378 -3.844 1.226 1.00 0.00 N ATOM 288 CA GLY A 21 4.658 -3.711 2.669 1.00 0.00 C ATOM 289 C GLY A 21 3.923 -2.510 3.230 1.00 0.00 C ATOM 290 O GLY A 21 4.070 -1.394 2.772 1.00 0.00 O ATOM 0 H GLY A 21 3.399 -3.740 0.958 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.348 -4.615 3.193 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.730 -3.600 2.831 1.00 0.00 H new ATOM 294 N CYS A 22 3.143 -2.758 4.228 1.00 0.00 N ATOM 295 CA CYS A 22 2.365 -1.682 4.896 1.00 0.00 C ATOM 296 C CYS A 22 3.188 -0.401 4.916 1.00 0.00 C ATOM 297 O CYS A 22 2.685 0.698 4.803 1.00 0.00 O ATOM 298 CB CYS A 22 2.056 -2.110 6.329 1.00 0.00 C ATOM 299 SG CYS A 22 1.402 -3.804 6.365 1.00 0.00 S ATOM 0 H CYS A 22 3.004 -3.687 4.625 1.00 0.00 H new ATOM 0 HA CYS A 22 1.436 -1.506 4.354 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.960 -2.051 6.935 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.332 -1.426 6.770 1.00 0.00 H new ATOM 304 N SER A 23 4.458 -0.556 5.053 1.00 0.00 N ATOM 305 CA SER A 23 5.370 0.619 5.072 1.00 0.00 C ATOM 306 C SER A 23 4.798 1.683 6.000 1.00 0.00 C ATOM 307 O SER A 23 4.532 2.794 5.594 1.00 0.00 O ATOM 308 CB SER A 23 5.500 1.187 3.659 1.00 0.00 C ATOM 309 OG SER A 23 4.330 1.930 3.343 1.00 0.00 O ATOM 0 H SER A 23 4.921 -1.459 5.155 1.00 0.00 H new ATOM 0 HA SER A 23 6.354 0.314 5.429 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.380 1.826 3.591 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.637 0.379 2.941 1.00 0.00 H new ATOM 0 HG SER A 23 3.745 1.968 4.128 1.00 0.00 H new ATOM 315 N GLY A 24 4.605 1.344 7.240 1.00 0.00 N ATOM 316 CA GLY A 24 4.046 2.332 8.207 1.00 0.00 C ATOM 317 C GLY A 24 2.891 3.094 7.550 1.00 0.00 C ATOM 318 O GLY A 24 1.797 2.578 7.445 1.00 0.00 O ATOM 0 H GLY A 24 4.810 0.424 7.630 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.695 1.821 9.103 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.823 3.029 8.521 1.00 0.00 H new ATOM 322 N PRO A 25 3.167 4.302 7.121 1.00 0.00 N ATOM 323 CA PRO A 25 2.159 5.154 6.465 1.00 0.00 C ATOM 324 C PRO A 25 1.908 4.700 5.027 1.00 0.00 C ATOM 325 O PRO A 25 2.199 3.584 4.649 1.00 0.00 O ATOM 326 CB PRO A 25 2.787 6.548 6.487 1.00 0.00 C ATOM 327 CG PRO A 25 4.313 6.334 6.635 1.00 0.00 C ATOM 328 CD PRO A 25 4.500 4.933 7.249 1.00 0.00 C ATOM 0 HA PRO A 25 1.191 5.116 6.965 1.00 0.00 H new ATOM 0 HB2 PRO A 25 2.558 7.092 5.571 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.395 7.138 7.315 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.810 6.403 5.667 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.752 7.100 7.274 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.263 4.364 6.718 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.814 4.993 8.291 1.00 0.00 H new ATOM 336 N LYS A 26 1.361 5.574 4.233 1.00 0.00 N ATOM 337 CA LYS A 26 1.064 5.247 2.817 1.00 0.00 C ATOM 338 C LYS A 26 2.303 4.659 2.139 1.00 0.00 C ATOM 339 O LYS A 26 3.302 4.387 2.774 1.00 0.00 O ATOM 340 CB LYS A 26 0.651 6.535 2.108 1.00 0.00 C ATOM 341 CG LYS A 26 -0.763 6.380 1.560 1.00 0.00 C ATOM 342 CD LYS A 26 -1.738 7.201 2.407 1.00 0.00 C ATOM 343 CE LYS A 26 -2.309 8.343 1.563 1.00 0.00 C ATOM 344 NZ LYS A 26 -1.944 9.649 2.182 1.00 0.00 N ATOM 0 H LYS A 26 1.103 6.520 4.514 1.00 0.00 H new ATOM 0 HA LYS A 26 0.262 4.510 2.766 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.694 7.375 2.802 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.345 6.755 1.297 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.799 6.712 0.522 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.054 5.330 1.569 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.545 6.565 2.771 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.228 7.602 3.283 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.919 8.289 0.547 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.393 8.252 1.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.332 10.425 1.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.337 9.699 3.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.908 9.735 2.226 1.00 0.00 H new ATOM 358 N VAL A 27 2.243 4.459 0.853 1.00 0.00 N ATOM 359 CA VAL A 27 3.411 3.887 0.134 1.00 0.00 C ATOM 360 C VAL A 27 4.509 4.946 0.018 1.00 0.00 C ATOM 361 O VAL A 27 4.185 6.119 0.092 1.00 0.00 O ATOM 362 CB VAL A 27 2.978 3.454 -1.266 1.00 0.00 C ATOM 363 CG1 VAL A 27 2.738 4.688 -2.137 1.00 0.00 C ATOM 364 CG2 VAL A 27 4.081 2.601 -1.883 1.00 0.00 C ATOM 365 OXT VAL A 27 5.658 4.564 -0.141 1.00 0.00 O ATOM 0 H VAL A 27 1.433 4.668 0.269 1.00 0.00 H new ATOM 0 HA VAL A 27 3.792 3.027 0.685 1.00 0.00 H new ATOM 0 HB VAL A 27 2.055 2.878 -1.203 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.429 4.375 -3.134 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.955 5.302 -1.691 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.658 5.268 -2.207 1.00 0.00 H new ATOM 0 HG21 VAL A 27 3.782 2.287 -2.883 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.000 3.184 -1.946 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.251 1.722 -1.262 1.00 0.00 H new TER 375 VAL A 27