USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 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+ -141:sc= 1.3 (180deg=0.0272) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.627 F(o=-2.8,f=-0.63) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 34:sc= 0.056 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.757 0.806 -1.069 1.00 1.91 N ATOM 2 CA PHE A 1 -8.040 1.231 0.161 1.00 1.58 C ATOM 3 C PHE A 1 -6.848 2.119 -0.183 1.00 1.22 C ATOM 4 O PHE A 1 -6.052 1.794 -1.064 1.00 1.22 O ATOM 5 CB PHE A 1 -7.571 0.005 0.948 1.00 1.51 C ATOM 6 CG PHE A 1 -6.716 -0.934 0.146 1.00 1.21 C ATOM 7 CD1 PHE A 1 -7.294 -1.847 -0.722 1.00 0.98 C ATOM 8 CD2 PHE A 1 -5.336 -0.905 0.262 1.00 1.63 C ATOM 9 CE1 PHE A 1 -6.510 -2.714 -1.460 1.00 1.21 C ATOM 10 CE2 PHE A 1 -4.548 -1.770 -0.472 1.00 1.89 C ATOM 11 CZ PHE A 1 -5.136 -2.675 -1.335 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.782 0.814 -0.894 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.533 1.461 -1.845 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.458 -0.155 -1.330 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.731 1.807 0.776 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -7.010 0.337 1.822 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -8.443 -0.536 1.316 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -8.369 -1.881 -0.823 1.00 0.98 H new ATOM 0 HD2 PHE A 1 -4.871 -0.198 0.934 1.00 1.63 H new ATOM 0 HE1 PHE A 1 -6.972 -3.421 -2.133 1.00 1.21 H new ATOM 0 HE2 PHE A 1 -3.473 -1.739 -0.371 1.00 1.89 H new ATOM 0 HZ PHE A 1 -4.521 -3.351 -1.911 1.00 1.67 H new ATOM 23 N PHE A 2 -6.733 3.240 0.521 1.00 1.12 N ATOM 24 CA PHE A 2 -5.643 4.183 0.293 1.00 0.89 C ATOM 25 C PHE A 2 -4.438 3.854 1.169 1.00 0.68 C ATOM 26 O PHE A 2 -4.585 3.536 2.349 1.00 0.76 O ATOM 27 CB PHE A 2 -6.118 5.610 0.576 1.00 1.09 C ATOM 28 CG PHE A 2 -6.607 5.812 1.983 1.00 1.83 C ATOM 29 CD1 PHE A 2 -5.728 6.176 2.989 1.00 2.03 C ATOM 30 CD2 PHE A 2 -7.945 5.634 2.297 1.00 2.76 C ATOM 31 CE1 PHE A 2 -6.175 6.362 4.285 1.00 2.97 C ATOM 32 CE2 PHE A 2 -8.397 5.818 3.590 1.00 3.82 C ATOM 33 CZ PHE A 2 -7.511 6.182 4.585 1.00 3.88 C ATOM 0 H PHE A 2 -7.383 3.519 1.256 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.338 4.103 -0.750 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -5.299 6.302 0.382 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -6.920 5.862 -0.118 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -4.682 6.316 2.759 1.00 2.03 H new ATOM 0 HD2 PHE A 2 -8.642 5.348 1.523 1.00 2.76 H new ATOM 0 HE1 PHE A 2 -5.480 6.648 5.061 1.00 2.97 H new ATOM 0 HE2 PHE A 2 -9.442 5.677 3.822 1.00 3.82 H new ATOM 0 HZ PHE A 2 -7.862 6.326 5.596 1.00 3.88 H new ATOM 43 N CYS A 3 -3.245 3.930 0.584 1.00 0.57 N ATOM 44 CA CYS A 3 -2.016 3.643 1.317 1.00 0.57 C ATOM 45 C CYS A 3 -1.273 4.935 1.666 1.00 0.61 C ATOM 46 O CYS A 3 -0.755 5.616 0.783 1.00 0.99 O ATOM 47 CB CYS A 3 -1.106 2.721 0.497 1.00 0.93 C ATOM 48 SG CYS A 3 -0.507 3.446 -1.065 1.00 1.70 S ATOM 0 H CYS A 3 -3.104 4.187 -0.393 1.00 0.57 H new ATOM 0 HA CYS A 3 -2.288 3.139 2.245 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.247 2.443 1.107 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -1.648 1.802 0.272 1.00 0.93 H new ATOM 53 N PRO A 4 -1.217 5.296 2.963 1.00 0.70 N ATOM 54 CA PRO A 4 -0.528 6.509 3.412 1.00 1.04 C ATOM 55 C PRO A 4 0.985 6.394 3.265 1.00 1.10 C ATOM 56 O PRO A 4 1.660 7.358 2.903 1.00 1.34 O ATOM 57 CB PRO A 4 -0.907 6.631 4.897 1.00 1.45 C ATOM 58 CG PRO A 4 -1.994 5.633 5.125 1.00 1.44 C ATOM 59 CD PRO A 4 -1.815 4.564 4.088 1.00 0.96 C ATOM 0 HA PRO A 4 -0.818 7.376 2.819 1.00 1.04 H new ATOM 0 HB2 PRO A 4 -0.049 6.427 5.537 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -1.247 7.640 5.132 1.00 1.45 H new ATOM 0 HG2 PRO A 4 -1.931 5.214 6.129 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -2.975 6.100 5.035 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -1.165 3.764 4.441 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -2.765 4.105 3.813 1.00 0.96 H new ATOM 67 N PHE A 5 1.510 5.207 3.550 1.00 1.14 N ATOM 68 CA PHE A 5 2.944 4.959 3.453 1.00 1.43 C ATOM 69 C PHE A 5 3.219 3.784 2.521 1.00 1.59 C ATOM 70 O PHE A 5 3.894 3.929 1.500 1.00 1.55 O ATOM 71 CB PHE A 5 3.528 4.668 4.840 1.00 1.70 C ATOM 72 CG PHE A 5 2.833 5.401 5.954 1.00 1.84 C ATOM 73 CD1 PHE A 5 1.719 4.851 6.568 1.00 1.96 C ATOM 74 CD2 PHE A 5 3.288 6.638 6.381 1.00 2.16 C ATOM 75 CE1 PHE A 5 1.072 5.520 7.588 1.00 2.35 C ATOM 76 CE2 PHE A 5 2.644 7.313 7.401 1.00 2.54 C ATOM 77 CZ PHE A 5 1.535 6.753 8.005 1.00 2.60 C ATOM 0 H PHE A 5 0.963 4.400 3.851 1.00 1.14 H new ATOM 0 HA PHE A 5 3.420 5.851 3.046 1.00 1.43 H new ATOM 0 HB2 PHE A 5 3.471 3.596 5.031 1.00 1.70 H new ATOM 0 HB3 PHE A 5 4.584 4.937 4.844 1.00 1.70 H new ATOM 0 HD1 PHE A 5 1.353 3.888 6.245 1.00 1.96 H new ATOM 0 HD2 PHE A 5 4.155 7.080 5.912 1.00 2.16 H new ATOM 0 HE1 PHE A 5 0.205 5.080 8.059 1.00 2.35 H new ATOM 0 HE2 PHE A 5 3.007 8.277 7.725 1.00 2.54 H new ATOM 0 HZ PHE A 5 1.030 7.279 8.802 1.00 2.60 H new ATOM 87 N GLY A 6 2.689 2.622 2.882 1.00 2.04 N ATOM 88 CA GLY A 6 2.874 1.431 2.075 1.00 2.45 C ATOM 89 C GLY A 6 1.721 0.460 2.226 1.00 2.10 C ATOM 90 O GLY A 6 0.570 0.873 2.358 1.00 1.85 O ATOM 0 H GLY A 6 2.131 2.483 3.724 1.00 2.04 H new ATOM 0 HA2 GLY A 6 2.975 1.715 1.027 1.00 2.45 H new ATOM 0 HA3 GLY A 6 3.803 0.939 2.363 1.00 2.45 H new ATOM 94 N CYS A 7 2.024 -0.834 2.213 1.00 2.17 N ATOM 95 CA CYS A 7 0.993 -1.854 2.355 1.00 1.90 C ATOM 96 C CYS A 7 0.790 -2.214 3.827 1.00 1.77 C ATOM 97 O CYS A 7 0.627 -3.383 4.178 1.00 1.94 O ATOM 98 CB CYS A 7 1.354 -3.098 1.531 1.00 2.12 C ATOM 99 SG CYS A 7 2.661 -4.147 2.250 1.00 2.20 S ATOM 0 H CYS A 7 2.970 -1.199 2.106 1.00 2.17 H new ATOM 0 HA CYS A 7 0.054 -1.453 1.974 1.00 1.90 H new ATOM 0 HB2 CYS A 7 0.456 -3.702 1.400 1.00 2.12 H new ATOM 0 HB3 CYS A 7 1.671 -2.778 0.538 1.00 2.12 H new ATOM 104 N ALA A 8 0.796 -1.192 4.682 1.00 2.01 N ATOM 105 CA ALA A 8 0.624 -1.377 6.120 1.00 2.15 C ATOM 106 C ALA A 8 -0.579 -2.259 6.444 1.00 1.86 C ATOM 107 O ALA A 8 -0.426 -3.429 6.796 1.00 2.17 O ATOM 108 CB ALA A 8 0.488 -0.027 6.809 1.00 2.55 C ATOM 0 H ALA A 8 0.919 -0.220 4.399 1.00 2.01 H new ATOM 0 HA ALA A 8 1.512 -1.887 6.494 1.00 2.15 H new ATOM 0 HB1 ALA A 8 0.360 -0.177 7.881 1.00 2.55 H new ATOM 0 HB2 ALA A 8 1.386 0.565 6.630 1.00 2.55 H new ATOM 0 HB3 ALA A 8 -0.379 0.499 6.410 1.00 2.55 H new ATOM 114 N LEU A 9 -1.775 -1.694 6.326 1.00 1.84 N ATOM 115 CA LEU A 9 -3.000 -2.432 6.619 1.00 1.78 C ATOM 116 C LEU A 9 -3.585 -3.055 5.355 1.00 1.36 C ATOM 117 O LEU A 9 -4.804 -3.112 5.190 1.00 1.51 O ATOM 118 CB LEU A 9 -4.031 -1.509 7.269 1.00 2.26 C ATOM 119 CG LEU A 9 -3.587 -0.867 8.584 1.00 2.99 C ATOM 120 CD1 LEU A 9 -4.683 0.031 9.138 1.00 3.77 C ATOM 121 CD2 LEU A 9 -3.210 -1.938 9.597 1.00 3.11 C ATOM 0 H LEU A 9 -1.924 -0.729 6.030 1.00 1.84 H new ATOM 0 HA LEU A 9 -2.749 -3.236 7.311 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -4.284 -0.718 6.563 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -4.943 -2.078 7.450 1.00 2.26 H new ATOM 0 HG LEU A 9 -2.708 -0.253 8.388 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -4.348 0.479 10.074 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -4.906 0.819 8.418 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -5.581 -0.560 9.319 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -2.896 -1.465 10.527 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -4.072 -2.578 9.788 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -2.392 -2.540 9.202 1.00 3.11 H new ATOM 133 N VAL A 10 -2.715 -3.521 4.466 1.00 1.09 N ATOM 134 CA VAL A 10 -3.160 -4.138 3.225 1.00 0.95 C ATOM 135 C VAL A 10 -2.964 -5.657 3.255 1.00 0.86 C ATOM 136 O VAL A 10 -3.880 -6.392 3.622 1.00 1.06 O ATOM 137 CB VAL A 10 -2.434 -3.529 2.006 1.00 1.26 C ATOM 138 CG1 VAL A 10 -2.927 -4.159 0.712 1.00 1.65 C ATOM 139 CG2 VAL A 10 -2.625 -2.020 1.981 1.00 1.63 C ATOM 0 H VAL A 10 -1.702 -3.483 4.582 1.00 1.09 H new ATOM 0 HA VAL A 10 -4.226 -3.934 3.128 1.00 0.95 H new ATOM 0 HB VAL A 10 -1.369 -3.741 2.096 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -2.401 -3.714 -0.133 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -2.736 -5.232 0.734 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -3.998 -3.983 0.606 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -2.108 -1.602 1.117 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -3.688 -1.789 1.915 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -2.215 -1.586 2.893 1.00 1.63 H new ATOM 149 N ASP A 11 -1.776 -6.132 2.873 1.00 0.96 N ATOM 150 CA ASP A 11 -1.505 -7.567 2.868 1.00 1.15 C ATOM 151 C ASP A 11 -0.030 -7.860 3.106 1.00 1.38 C ATOM 152 O ASP A 11 0.527 -8.783 2.508 1.00 1.99 O ATOM 153 CB ASP A 11 -1.923 -8.180 1.534 1.00 1.49 C ATOM 154 CG ASP A 11 -2.197 -9.668 1.643 1.00 2.11 C ATOM 155 OD1 ASP A 11 -1.251 -10.462 1.455 1.00 2.90 O ATOM 156 OD2 ASP A 11 -3.358 -10.039 1.915 1.00 2.07 O ATOM 0 H ASP A 11 -0.996 -5.550 2.567 1.00 0.96 H new ATOM 0 HA ASP A 11 -2.084 -8.008 3.679 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -2.817 -7.674 1.169 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.138 -8.011 0.797 1.00 1.49 H new ATOM 161 N CYS A 12 0.606 -7.090 3.974 1.00 1.17 N ATOM 162 CA CYS A 12 2.024 -7.299 4.247 1.00 1.51 C ATOM 163 C CYS A 12 2.544 -6.386 5.355 1.00 1.88 C ATOM 164 O CYS A 12 3.274 -6.833 6.240 1.00 2.20 O ATOM 165 CB CYS A 12 2.846 -7.117 2.962 1.00 1.32 C ATOM 166 SG CYS A 12 2.092 -6.019 1.711 1.00 1.76 S ATOM 0 H CYS A 12 0.175 -6.327 4.495 1.00 1.17 H new ATOM 0 HA CYS A 12 2.139 -8.323 4.602 1.00 1.51 H new ATOM 0 HB2 CYS A 12 3.826 -6.720 3.229 1.00 1.32 H new ATOM 0 HB3 CYS A 12 3.010 -8.096 2.512 1.00 1.32 H new ATOM 171 N GLY A 13 2.173 -5.111 5.312 1.00 2.07 N ATOM 172 CA GLY A 13 2.625 -4.179 6.330 1.00 2.67 C ATOM 173 C GLY A 13 3.498 -3.070 5.769 1.00 2.12 C ATOM 174 O GLY A 13 3.825 -3.078 4.584 1.00 1.94 O ATOM 0 H GLY A 13 1.571 -4.707 4.595 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.758 -3.738 6.823 1.00 2.67 H new ATOM 0 HA3 GLY A 13 3.183 -4.723 7.092 1.00 2.67 H new ATOM 178 N PRO A 14 3.899 -2.099 6.604 1.00 2.13 N ATOM 179 CA PRO A 14 4.738 -0.980 6.167 1.00 2.09 C ATOM 180 C PRO A 14 6.201 -1.380 5.986 1.00 2.16 C ATOM 181 O PRO A 14 7.096 -0.776 6.578 1.00 2.62 O ATOM 182 CB PRO A 14 4.595 0.025 7.309 1.00 2.47 C ATOM 183 CG PRO A 14 4.348 -0.814 8.515 1.00 2.68 C ATOM 184 CD PRO A 14 3.569 -2.013 8.041 1.00 2.57 C ATOM 0 HA PRO A 14 4.432 -0.594 5.195 1.00 2.09 H new ATOM 0 HB2 PRO A 14 5.496 0.628 7.423 1.00 2.47 H new ATOM 0 HB3 PRO A 14 3.770 0.715 7.130 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.287 -1.118 8.977 1.00 2.68 H new ATOM 0 HG3 PRO A 14 3.788 -0.259 9.267 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.862 -2.917 8.574 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.498 -1.883 8.199 1.00 2.57 H new ATOM 192 N ASN A 15 6.439 -2.399 5.166 1.00 1.89 N ATOM 193 CA ASN A 15 7.796 -2.871 4.911 1.00 2.09 C ATOM 194 C ASN A 15 7.930 -3.470 3.510 1.00 1.59 C ATOM 195 O ASN A 15 8.992 -3.385 2.893 1.00 1.59 O ATOM 196 CB ASN A 15 8.211 -3.897 5.969 1.00 2.59 C ATOM 197 CG ASN A 15 7.329 -5.130 5.967 1.00 2.94 C ATOM 198 OD1 ASN A 15 7.765 -6.166 5.260 1.00 3.03 O flip ATOM 199 ND2 ASN A 15 6.274 -5.154 6.600 1.00 3.74 N flip ATOM 0 H ASN A 15 5.712 -2.913 4.668 1.00 1.89 H new ATOM 0 HA ASN A 15 8.462 -2.010 4.970 1.00 2.09 H new ATOM 0 HB2 ASN A 15 9.245 -4.195 5.794 1.00 2.59 H new ATOM 0 HB3 ASN A 15 8.175 -3.432 6.954 1.00 2.59 H new ATOM 0 HD21 ASN A 15 5.978 -4.334 7.130 1.00 3.74 H new ATOM 0 HD22 ASN A 15 5.695 -5.994 6.595 1.00 3.74 H new ATOM 206 N ARG A 16 6.854 -4.074 3.011 1.00 1.32 N ATOM 207 CA ARG A 16 6.868 -4.679 1.682 1.00 0.97 C ATOM 208 C ARG A 16 6.448 -3.667 0.616 1.00 1.13 C ATOM 209 O ARG A 16 5.442 -2.973 0.775 1.00 1.54 O ATOM 210 CB ARG A 16 5.933 -5.890 1.637 1.00 0.97 C ATOM 211 CG ARG A 16 6.270 -6.960 2.661 1.00 1.66 C ATOM 212 CD ARG A 16 7.700 -7.453 2.503 1.00 1.96 C ATOM 213 NE ARG A 16 8.044 -8.470 3.494 1.00 2.70 N ATOM 214 CZ ARG A 16 7.780 -9.767 3.351 1.00 3.42 C ATOM 215 NH1 ARG A 16 7.158 -10.211 2.266 1.00 3.70 N ATOM 216 NH2 ARG A 16 8.137 -10.623 4.298 1.00 4.27 N ATOM 0 H ARG A 16 5.965 -4.157 3.505 1.00 1.32 H new ATOM 0 HA ARG A 16 7.887 -5.004 1.473 1.00 0.97 H new ATOM 0 HB2 ARG A 16 4.909 -5.554 1.800 1.00 0.97 H new ATOM 0 HB3 ARG A 16 5.970 -6.329 0.640 1.00 0.97 H new ATOM 0 HG2 ARG A 16 6.131 -6.560 3.665 1.00 1.66 H new ATOM 0 HG3 ARG A 16 5.581 -7.798 2.553 1.00 1.66 H new ATOM 0 HD2 ARG A 16 7.833 -7.863 1.502 1.00 1.96 H new ATOM 0 HD3 ARG A 16 8.386 -6.611 2.596 1.00 1.96 H new ATOM 0 HE ARG A 16 8.515 -8.168 4.347 1.00 2.70 H new ATOM 0 HH11 ARG A 16 6.879 -9.557 1.535 1.00 3.70 H new ATOM 0 HH12 ARG A 16 6.959 -11.206 2.163 1.00 3.70 H new ATOM 0 HH21 ARG A 16 8.613 -10.288 5.135 1.00 4.27 H new ATOM 0 HH22 ARG A 16 7.935 -11.617 4.189 1.00 4.27 H new ATOM 230 N PRO A 17 7.213 -3.569 -0.487 1.00 1.34 N ATOM 231 CA PRO A 17 6.914 -2.638 -1.574 1.00 1.75 C ATOM 232 C PRO A 17 5.876 -3.191 -2.548 1.00 1.40 C ATOM 233 O PRO A 17 5.958 -4.344 -2.968 1.00 1.74 O ATOM 234 CB PRO A 17 8.266 -2.486 -2.267 1.00 2.56 C ATOM 235 CG PRO A 17 8.934 -3.805 -2.074 1.00 2.62 C ATOM 236 CD PRO A 17 8.437 -4.350 -0.758 1.00 1.72 C ATOM 0 HA PRO A 17 6.487 -1.703 -1.212 1.00 1.75 H new ATOM 0 HB2 PRO A 17 8.146 -2.253 -3.325 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.849 -1.677 -1.827 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.693 -4.485 -2.891 1.00 2.62 H new ATOM 0 HG3 PRO A 17 10.018 -3.693 -2.062 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.223 -5.417 -0.823 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.176 -4.220 0.032 1.00 1.72 H new ATOM 244 N CYS A 18 4.901 -2.358 -2.900 1.00 1.44 N ATOM 245 CA CYS A 18 3.847 -2.761 -3.827 1.00 1.36 C ATOM 246 C CYS A 18 3.811 -1.842 -5.041 1.00 1.33 C ATOM 247 O CYS A 18 4.552 -0.862 -5.116 1.00 2.27 O ATOM 248 CB CYS A 18 2.487 -2.750 -3.126 1.00 2.19 C ATOM 249 SG CYS A 18 2.336 -3.947 -1.757 1.00 2.85 S ATOM 0 H CYS A 18 4.818 -1.401 -2.558 1.00 1.44 H new ATOM 0 HA CYS A 18 4.065 -3.774 -4.165 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.299 -1.748 -2.739 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.711 -2.958 -3.862 1.00 2.19 H new ATOM 254 N ARG A 19 2.941 -2.167 -5.989 1.00 0.99 N ATOM 255 CA ARG A 19 2.803 -1.377 -7.208 1.00 1.62 C ATOM 256 C ARG A 19 1.762 -0.277 -7.027 1.00 1.24 C ATOM 257 O ARG A 19 0.606 -0.548 -6.705 1.00 1.80 O ATOM 258 CB ARG A 19 2.411 -2.276 -8.381 1.00 2.73 C ATOM 259 CG ARG A 19 3.443 -3.345 -8.702 1.00 3.50 C ATOM 260 CD ARG A 19 4.759 -2.733 -9.153 1.00 4.02 C ATOM 261 NE ARG A 19 5.743 -3.752 -9.508 1.00 4.81 N ATOM 262 CZ ARG A 19 6.859 -3.500 -10.187 1.00 5.57 C ATOM 263 NH1 ARG A 19 7.135 -2.266 -10.589 1.00 5.63 N ATOM 264 NH2 ARG A 19 7.702 -4.486 -10.468 1.00 6.47 N ATOM 0 H ARG A 19 2.319 -2.974 -5.938 1.00 0.99 H new ATOM 0 HA ARG A 19 3.765 -0.912 -7.421 1.00 1.62 H new ATOM 0 HB2 ARG A 19 1.459 -2.758 -8.156 1.00 2.73 H new ATOM 0 HB3 ARG A 19 2.254 -1.658 -9.265 1.00 2.73 H new ATOM 0 HG2 ARG A 19 3.612 -3.965 -7.821 1.00 3.50 H new ATOM 0 HG3 ARG A 19 3.059 -4.000 -9.484 1.00 3.50 H new ATOM 0 HD2 ARG A 19 4.582 -2.085 -10.012 1.00 4.02 H new ATOM 0 HD3 ARG A 19 5.159 -2.105 -8.357 1.00 4.02 H new ATOM 0 HE ARG A 19 5.564 -4.714 -9.218 1.00 4.81 H new ATOM 0 HH11 ARG A 19 6.490 -1.505 -10.378 1.00 5.63 H new ATOM 0 HH12 ARG A 19 7.992 -2.079 -11.109 1.00 5.63 H new ATOM 0 HH21 ARG A 19 7.494 -5.437 -10.163 1.00 6.47 H new ATOM 0 HH22 ARG A 19 8.558 -4.293 -10.989 1.00 6.47 H new ATOM 278 N ASP A 20 2.183 0.967 -7.239 1.00 0.93 N ATOM 279 CA ASP A 20 1.289 2.111 -7.100 1.00 1.08 C ATOM 280 C ASP A 20 0.657 2.475 -8.439 1.00 0.84 C ATOM 281 O ASP A 20 1.357 2.700 -9.427 1.00 1.04 O ATOM 282 CB ASP A 20 2.050 3.313 -6.539 1.00 2.00 C ATOM 283 CG ASP A 20 2.658 3.030 -5.179 1.00 2.82 C ATOM 284 OD1 ASP A 20 3.814 2.561 -5.131 1.00 3.19 O ATOM 285 OD2 ASP A 20 1.977 3.279 -4.162 1.00 3.46 O ATOM 0 H ASP A 20 3.137 1.208 -7.507 1.00 0.93 H new ATOM 0 HA ASP A 20 0.494 1.836 -6.407 1.00 1.08 H new ATOM 0 HB2 ASP A 20 2.840 3.596 -7.235 1.00 2.00 H new ATOM 0 HB3 ASP A 20 1.373 4.164 -6.461 1.00 2.00 H new ATOM 290 N THR A 21 -0.671 2.531 -8.465 1.00 0.99 N ATOM 291 CA THR A 21 -1.399 2.869 -9.681 1.00 1.20 C ATOM 292 C THR A 21 -1.620 4.375 -9.786 1.00 1.03 C ATOM 293 O THR A 21 -1.697 4.927 -10.883 1.00 1.48 O ATOM 294 CB THR A 21 -2.763 2.155 -9.735 1.00 1.78 C ATOM 295 OG1 THR A 21 -2.581 0.741 -9.588 1.00 2.48 O ATOM 296 CG2 THR A 21 -3.477 2.442 -11.049 1.00 2.19 C ATOM 0 H THR A 21 -1.265 2.346 -7.656 1.00 0.99 H new ATOM 0 HA THR A 21 -0.790 2.534 -10.520 1.00 1.20 H new ATOM 0 HB THR A 21 -3.376 2.533 -8.917 1.00 1.78 H new ATOM 0 HG1 THR A 21 -3.452 0.294 -9.622 1.00 2.48 H new ATOM 0 HG21 THR A 21 -4.437 1.926 -11.062 1.00 2.19 H new ATOM 0 HG22 THR A 21 -3.640 3.515 -11.148 1.00 2.19 H new ATOM 0 HG23 THR A 21 -2.865 2.090 -11.880 1.00 2.19 H new ATOM 304 N GLY A 22 -1.719 5.034 -8.635 1.00 0.81 N ATOM 305 CA GLY A 22 -1.930 6.470 -8.617 1.00 0.92 C ATOM 306 C GLY A 22 -1.708 7.069 -7.243 1.00 0.88 C ATOM 307 O GLY A 22 -0.650 6.882 -6.640 1.00 1.14 O ATOM 0 H GLY A 22 -1.657 4.599 -7.715 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -1.255 6.943 -9.330 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -2.946 6.689 -8.946 1.00 0.92 H new ATOM 311 N PHE A 23 -2.706 7.793 -6.747 1.00 1.07 N ATOM 312 CA PHE A 23 -2.611 8.422 -5.428 1.00 1.36 C ATOM 313 C PHE A 23 -3.129 7.484 -4.342 1.00 1.25 C ATOM 314 O PHE A 23 -4.334 7.254 -4.230 1.00 1.95 O ATOM 315 CB PHE A 23 -3.399 9.735 -5.407 1.00 1.93 C ATOM 316 CG PHE A 23 -4.583 9.715 -6.323 1.00 2.13 C ATOM 317 CD1 PHE A 23 -5.792 9.188 -5.904 1.00 2.69 C ATOM 318 CD2 PHE A 23 -4.471 10.189 -7.618 1.00 2.21 C ATOM 319 CE1 PHE A 23 -6.871 9.141 -6.760 1.00 3.30 C ATOM 320 CE2 PHE A 23 -5.545 10.139 -8.480 1.00 2.67 C ATOM 321 CZ PHE A 23 -6.745 9.615 -8.050 1.00 3.20 C ATOM 0 H PHE A 23 -3.587 7.960 -7.233 1.00 1.07 H new ATOM 0 HA PHE A 23 -1.561 8.636 -5.228 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -3.736 9.935 -4.390 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -2.739 10.554 -5.692 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -5.891 8.810 -4.897 1.00 2.69 H new ATOM 0 HD2 PHE A 23 -3.532 10.602 -7.957 1.00 2.21 H new ATOM 0 HE1 PHE A 23 -7.813 8.734 -6.422 1.00 3.30 H new ATOM 0 HE2 PHE A 23 -5.447 10.509 -9.490 1.00 2.67 H new ATOM 0 HZ PHE A 23 -7.588 9.575 -8.724 1.00 3.20 H new ATOM 349 N SER A 25 -2.400 3.910 -3.621 1.00 0.83 N ATOM 350 CA SER A 25 -2.873 2.663 -4.209 1.00 0.83 C ATOM 351 C SER A 25 -1.775 1.610 -4.144 1.00 0.74 C ATOM 352 O SER A 25 -1.238 1.188 -5.169 1.00 1.06 O ATOM 353 CB SER A 25 -3.307 2.886 -5.659 1.00 0.96 C ATOM 354 OG SER A 25 -4.359 3.833 -5.738 1.00 1.72 O ATOM 0 HA SER A 25 -3.735 2.313 -3.641 1.00 0.83 H new ATOM 0 HB2 SER A 25 -2.457 3.232 -6.247 1.00 0.96 H new ATOM 0 HB3 SER A 25 -3.631 1.941 -6.094 1.00 0.96 H new ATOM 0 HG SER A 25 -4.244 4.509 -5.037 1.00 1.72 H new ATOM 360 N CYS A 26 -1.449 1.190 -2.930 1.00 0.57 N ATOM 361 CA CYS A 26 -0.399 0.205 -2.719 1.00 0.56 C ATOM 362 C CYS A 26 -0.982 -1.192 -2.538 1.00 0.52 C ATOM 363 O CYS A 26 -1.598 -1.491 -1.515 1.00 0.76 O ATOM 364 CB CYS A 26 0.428 0.593 -1.494 1.00 0.82 C ATOM 365 SG CYS A 26 1.089 2.290 -1.554 1.00 1.98 S ATOM 0 H CYS A 26 -1.898 1.517 -2.075 1.00 0.57 H new ATOM 0 HA CYS A 26 0.241 0.188 -3.601 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -0.190 0.486 -0.602 1.00 0.82 H new ATOM 0 HB3 CYS A 26 1.258 -0.106 -1.392 1.00 0.82 H new ATOM 370 N ASP A 27 -0.781 -2.044 -3.537 1.00 0.57 N ATOM 371 CA ASP A 27 -1.288 -3.410 -3.489 1.00 0.82 C ATOM 372 C ASP A 27 -0.315 -4.377 -4.157 1.00 1.04 C ATOM 373 O ASP A 27 -0.012 -4.247 -5.344 1.00 1.17 O ATOM 374 CB ASP A 27 -2.657 -3.493 -4.168 1.00 1.01 C ATOM 375 CG ASP A 27 -3.254 -4.886 -4.101 1.00 1.35 C ATOM 376 OD1 ASP A 27 -3.974 -5.177 -3.123 1.00 2.01 O ATOM 377 OD2 ASP A 27 -3.003 -5.684 -5.029 1.00 1.82 O ATOM 0 H ASP A 27 -0.271 -1.813 -4.389 1.00 0.57 H new ATOM 0 HA ASP A 27 -1.392 -3.695 -2.442 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -3.338 -2.786 -3.694 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -2.561 -3.192 -5.211 1.00 1.01 H new ATOM 382 N CYS A 28 0.171 -5.346 -3.389 1.00 1.41 N ATOM 383 CA CYS A 28 1.107 -6.338 -3.907 1.00 1.76 C ATOM 384 C CYS A 28 0.364 -7.544 -4.470 1.00 2.29 C ATOM 385 O CYS A 28 0.113 -8.496 -3.701 1.00 2.84 O ATOM 386 CB CYS A 28 2.072 -6.788 -2.807 1.00 2.09 C ATOM 387 SG CYS A 28 3.368 -5.571 -2.402 1.00 2.38 S ATOM 388 OXT CYS A 28 0.039 -7.528 -5.676 1.00 2.62 O ATOM 0 H CYS A 28 -0.068 -5.466 -2.405 1.00 1.41 H new ATOM 0 HA CYS A 28 1.677 -5.875 -4.712 1.00 1.76 H new ATOM 0 HB2 CYS A 28 1.500 -7.006 -1.905 1.00 2.09 H new ATOM 0 HB3 CYS A 28 2.548 -7.719 -3.116 1.00 2.09 H new