USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=3 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+ -144:sc= 1.36 (180deg=0.0331) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 54:sc= 0.6 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -9.014 0.810 -0.109 1.00 1.91 N ATOM 2 CA PHE A 1 -8.070 1.195 0.971 1.00 1.58 C ATOM 3 C PHE A 1 -6.967 2.101 0.435 1.00 1.22 C ATOM 4 O PHE A 1 -6.345 1.806 -0.586 1.00 1.22 O ATOM 5 CB PHE A 1 -7.456 -0.056 1.604 1.00 1.51 C ATOM 6 CG PHE A 1 -6.861 -1.005 0.604 1.00 1.21 C ATOM 7 CD1 PHE A 1 -7.658 -1.931 -0.050 1.00 1.63 C ATOM 8 CD2 PHE A 1 -5.505 -0.971 0.318 1.00 0.98 C ATOM 9 CE1 PHE A 1 -7.113 -2.806 -0.972 1.00 1.89 C ATOM 10 CE2 PHE A 1 -4.955 -1.843 -0.602 1.00 1.21 C ATOM 11 CZ PHE A 1 -5.760 -2.761 -1.248 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.979 0.757 0.276 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.982 1.521 -0.867 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.743 -0.118 -0.493 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.627 1.745 1.729 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -6.683 0.246 2.310 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -8.223 -0.578 2.176 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -8.716 -1.970 0.163 1.00 1.63 H new ATOM 0 HD2 PHE A 1 -4.871 -0.255 0.820 1.00 0.98 H new ATOM 0 HE1 PHE A 1 -7.744 -3.523 -1.475 1.00 1.89 H new ATOM 0 HE2 PHE A 1 -3.897 -1.807 -0.816 1.00 1.21 H new ATOM 0 HZ PHE A 1 -5.332 -3.443 -1.968 1.00 1.67 H new ATOM 23 N PHE A 2 -6.731 3.207 1.132 1.00 1.12 N ATOM 24 CA PHE A 2 -5.707 4.166 0.733 1.00 0.89 C ATOM 25 C PHE A 2 -4.361 3.825 1.368 1.00 0.68 C ATOM 26 O PHE A 2 -4.298 3.444 2.537 1.00 0.76 O ATOM 27 CB PHE A 2 -6.129 5.581 1.133 1.00 1.09 C ATOM 28 CG PHE A 2 -7.418 6.024 0.502 1.00 1.83 C ATOM 29 CD1 PHE A 2 -7.467 6.362 -0.841 1.00 2.76 C ATOM 30 CD2 PHE A 2 -8.580 6.103 1.252 1.00 2.03 C ATOM 31 CE1 PHE A 2 -8.652 6.770 -1.424 1.00 3.82 C ATOM 32 CE2 PHE A 2 -9.768 6.510 0.674 1.00 2.97 C ATOM 33 CZ PHE A 2 -9.804 6.844 -0.666 1.00 3.88 C ATOM 0 H PHE A 2 -7.237 3.462 1.980 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.597 4.116 -0.350 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -6.230 5.628 2.217 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -5.339 6.279 0.855 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -6.569 6.306 -1.439 1.00 2.76 H new ATOM 0 HD2 PHE A 2 -8.558 5.844 2.300 1.00 2.03 H new ATOM 0 HE1 PHE A 2 -8.677 7.031 -2.472 1.00 3.82 H new ATOM 0 HE2 PHE A 2 -10.667 6.567 1.270 1.00 2.97 H new ATOM 0 HZ PHE A 2 -10.731 7.162 -1.120 1.00 3.88 H new ATOM 43 N CYS A 3 -3.287 3.961 0.594 1.00 0.57 N ATOM 44 CA CYS A 3 -1.947 3.666 1.094 1.00 0.57 C ATOM 45 C CYS A 3 -1.152 4.953 1.326 1.00 0.61 C ATOM 46 O CYS A 3 -0.976 5.754 0.407 1.00 0.99 O ATOM 47 CB CYS A 3 -1.199 2.753 0.118 1.00 0.93 C ATOM 48 SG CYS A 3 -0.725 3.549 -1.453 1.00 1.70 S ATOM 0 H CYS A 3 -3.318 4.272 -0.377 1.00 0.57 H new ATOM 0 HA CYS A 3 -2.051 3.151 2.049 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.299 2.380 0.607 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -1.825 1.888 -0.102 1.00 0.93 H new ATOM 53 N PRO A 4 -0.663 5.172 2.561 1.00 0.70 N ATOM 54 CA PRO A 4 0.115 6.363 2.900 1.00 1.04 C ATOM 55 C PRO A 4 1.591 6.215 2.544 1.00 1.10 C ATOM 56 O PRO A 4 2.253 7.190 2.190 1.00 1.34 O ATOM 57 CB PRO A 4 -0.064 6.458 4.412 1.00 1.45 C ATOM 58 CG PRO A 4 -0.186 5.042 4.862 1.00 1.44 C ATOM 59 CD PRO A 4 -0.838 4.284 3.729 1.00 0.96 C ATOM 0 HA PRO A 4 -0.216 7.246 2.353 1.00 1.04 H new ATOM 0 HB2 PRO A 4 0.786 6.952 4.882 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -0.952 7.035 4.671 1.00 1.45 H new ATOM 0 HG2 PRO A 4 0.793 4.624 5.095 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -0.786 4.974 5.770 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -0.363 3.316 3.570 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -1.892 4.092 3.931 1.00 0.96 H new ATOM 67 N PHE A 5 2.099 4.991 2.642 1.00 1.14 N ATOM 68 CA PHE A 5 3.498 4.718 2.332 1.00 1.43 C ATOM 69 C PHE A 5 3.625 3.452 1.490 1.00 1.59 C ATOM 70 O PHE A 5 4.034 3.502 0.330 1.00 1.55 O ATOM 71 CB PHE A 5 4.310 4.567 3.622 1.00 1.70 C ATOM 72 CG PHE A 5 3.918 5.540 4.698 1.00 1.84 C ATOM 73 CD1 PHE A 5 4.347 6.858 4.652 1.00 1.96 C ATOM 74 CD2 PHE A 5 3.119 5.137 5.755 1.00 2.16 C ATOM 75 CE1 PHE A 5 3.983 7.753 5.640 1.00 2.35 C ATOM 76 CE2 PHE A 5 2.751 6.028 6.745 1.00 2.54 C ATOM 77 CZ PHE A 5 3.184 7.337 6.687 1.00 2.60 C ATOM 0 H PHE A 5 1.564 4.173 2.933 1.00 1.14 H new ATOM 0 HA PHE A 5 3.891 5.560 1.761 1.00 1.43 H new ATOM 0 HB2 PHE A 5 4.189 3.552 4.000 1.00 1.70 H new ATOM 0 HB3 PHE A 5 5.368 4.698 3.393 1.00 1.70 H new ATOM 0 HD1 PHE A 5 4.972 7.188 3.836 1.00 1.96 H new ATOM 0 HD2 PHE A 5 2.779 4.113 5.806 1.00 2.16 H new ATOM 0 HE1 PHE A 5 4.323 8.777 5.593 1.00 2.35 H new ATOM 0 HE2 PHE A 5 2.126 5.701 7.562 1.00 2.54 H new ATOM 0 HZ PHE A 5 2.898 8.036 7.460 1.00 2.60 H new ATOM 87 N GLY A 6 3.268 2.320 2.086 1.00 2.04 N ATOM 88 CA GLY A 6 3.338 1.051 1.385 1.00 2.45 C ATOM 89 C GLY A 6 2.145 0.168 1.689 1.00 2.10 C ATOM 90 O GLY A 6 1.010 0.642 1.719 1.00 1.85 O ATOM 0 H GLY A 6 2.930 2.258 3.046 1.00 2.04 H new ATOM 0 HA2 GLY A 6 3.391 1.232 0.311 1.00 2.45 H new ATOM 0 HA3 GLY A 6 4.254 0.532 1.666 1.00 2.45 H new ATOM 94 N CYS A 7 2.395 -1.117 1.915 1.00 2.17 N ATOM 95 CA CYS A 7 1.325 -2.055 2.228 1.00 1.90 C ATOM 96 C CYS A 7 1.099 -2.136 3.734 1.00 1.77 C ATOM 97 O CYS A 7 0.899 -3.217 4.288 1.00 1.94 O ATOM 98 CB CYS A 7 1.632 -3.443 1.656 1.00 2.12 C ATOM 99 SG CYS A 7 3.083 -4.268 2.383 1.00 2.20 S ATOM 0 H CYS A 7 3.327 -1.531 1.887 1.00 2.17 H new ATOM 0 HA CYS A 7 0.410 -1.688 1.763 1.00 1.90 H new ATOM 0 HB2 CYS A 7 0.760 -4.080 1.800 1.00 2.12 H new ATOM 0 HB3 CYS A 7 1.785 -3.351 0.581 1.00 2.12 H new ATOM 104 N ALA A 8 1.134 -0.979 4.392 1.00 2.01 N ATOM 105 CA ALA A 8 0.936 -0.903 5.834 1.00 2.15 C ATOM 106 C ALA A 8 -0.354 -1.598 6.261 1.00 1.86 C ATOM 107 O ALA A 8 -0.472 -2.065 7.394 1.00 2.17 O ATOM 108 CB ALA A 8 0.925 0.551 6.284 1.00 2.55 C ATOM 0 H ALA A 8 1.299 -0.077 3.944 1.00 2.01 H new ATOM 0 HA ALA A 8 1.766 -1.422 6.314 1.00 2.15 H new ATOM 0 HB1 ALA A 8 0.776 0.597 7.363 1.00 2.55 H new ATOM 0 HB2 ALA A 8 1.876 1.018 6.028 1.00 2.55 H new ATOM 0 HB3 ALA A 8 0.115 1.081 5.783 1.00 2.55 H new ATOM 114 N LEU A 9 -1.318 -1.668 5.348 1.00 1.84 N ATOM 115 CA LEU A 9 -2.597 -2.304 5.640 1.00 1.78 C ATOM 116 C LEU A 9 -3.183 -2.956 4.390 1.00 1.36 C ATOM 117 O LEU A 9 -4.386 -2.869 4.140 1.00 1.51 O ATOM 118 CB LEU A 9 -3.579 -1.273 6.204 1.00 2.26 C ATOM 119 CG LEU A 9 -4.877 -1.850 6.774 1.00 2.99 C ATOM 120 CD1 LEU A 9 -4.581 -2.796 7.927 1.00 3.77 C ATOM 121 CD2 LEU A 9 -5.803 -0.730 7.226 1.00 3.11 C ATOM 0 H LEU A 9 -1.238 -1.293 4.403 1.00 1.84 H new ATOM 0 HA LEU A 9 -2.428 -3.083 6.383 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -3.076 -0.708 6.989 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -3.831 -0.566 5.414 1.00 2.26 H new ATOM 0 HG LEU A 9 -5.377 -2.415 5.988 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -5.516 -3.196 8.319 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -3.956 -3.616 7.574 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -4.059 -2.255 8.716 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -6.721 -1.157 7.629 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -5.309 -0.139 7.997 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -6.042 -0.091 6.376 1.00 3.11 H new ATOM 133 N VAL A 10 -2.331 -3.606 3.601 1.00 1.09 N ATOM 134 CA VAL A 10 -2.783 -4.266 2.382 1.00 0.95 C ATOM 135 C VAL A 10 -2.519 -5.772 2.430 1.00 0.86 C ATOM 136 O VAL A 10 -3.437 -6.556 2.662 1.00 1.06 O ATOM 137 CB VAL A 10 -2.117 -3.662 1.131 1.00 1.26 C ATOM 138 CG1 VAL A 10 -2.762 -4.205 -0.135 1.00 1.65 C ATOM 139 CG2 VAL A 10 -2.195 -2.143 1.171 1.00 1.63 C ATOM 0 H VAL A 10 -1.331 -3.689 3.783 1.00 1.09 H new ATOM 0 HA VAL A 10 -3.859 -4.102 2.317 1.00 0.95 H new ATOM 0 HB VAL A 10 -1.066 -3.951 1.124 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -2.277 -3.766 -1.007 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -2.650 -5.289 -0.164 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -3.822 -3.950 -0.142 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -1.720 -1.731 0.281 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -3.240 -1.833 1.202 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -1.681 -1.776 2.059 1.00 1.63 H new ATOM 149 N ASP A 11 -1.267 -6.178 2.209 1.00 0.96 N ATOM 150 CA ASP A 11 -0.923 -7.597 2.231 1.00 1.15 C ATOM 151 C ASP A 11 0.518 -7.834 2.674 1.00 1.38 C ATOM 152 O ASP A 11 1.192 -8.728 2.163 1.00 1.99 O ATOM 153 CB ASP A 11 -1.152 -8.223 0.854 1.00 1.49 C ATOM 154 CG ASP A 11 -2.619 -8.274 0.474 1.00 2.11 C ATOM 155 OD1 ASP A 11 -3.335 -9.158 0.990 1.00 2.07 O ATOM 156 OD2 ASP A 11 -3.052 -7.433 -0.340 1.00 2.90 O ATOM 0 H ASP A 11 -0.485 -5.552 2.015 1.00 0.96 H new ATOM 0 HA ASP A 11 -1.577 -8.073 2.962 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -0.606 -7.651 0.104 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -0.743 -9.233 0.846 1.00 1.49 H new ATOM 161 N CYS A 12 0.991 -7.034 3.624 1.00 1.17 N ATOM 162 CA CYS A 12 2.356 -7.186 4.133 1.00 1.51 C ATOM 163 C CYS A 12 2.744 -6.071 5.104 1.00 1.88 C ATOM 164 O CYS A 12 3.924 -5.746 5.238 1.00 2.20 O ATOM 165 CB CYS A 12 3.366 -7.246 2.980 1.00 1.32 C ATOM 166 SG CYS A 12 3.000 -6.132 1.583 1.00 1.76 S ATOM 0 H CYS A 12 0.458 -6.279 4.056 1.00 1.17 H new ATOM 0 HA CYS A 12 2.379 -8.127 4.683 1.00 1.51 H new ATOM 0 HB2 CYS A 12 4.355 -7.005 3.369 1.00 1.32 H new ATOM 0 HB3 CYS A 12 3.411 -8.270 2.608 1.00 1.32 H new ATOM 171 N GLY A 13 1.753 -5.499 5.788 1.00 2.07 N ATOM 172 CA GLY A 13 2.016 -4.433 6.746 1.00 2.67 C ATOM 173 C GLY A 13 3.050 -3.428 6.261 1.00 2.12 C ATOM 174 O GLY A 13 3.363 -3.383 5.074 1.00 1.94 O ATOM 0 H GLY A 13 0.770 -5.755 5.696 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.084 -3.910 6.961 1.00 2.67 H new ATOM 0 HA3 GLY A 13 2.359 -4.873 7.683 1.00 2.67 H new ATOM 178 N PRO A 14 3.590 -2.596 7.166 1.00 2.13 N ATOM 179 CA PRO A 14 4.595 -1.593 6.817 1.00 2.09 C ATOM 180 C PRO A 14 6.013 -2.157 6.840 1.00 2.16 C ATOM 181 O PRO A 14 6.828 -1.778 7.681 1.00 2.62 O ATOM 182 CB PRO A 14 4.412 -0.555 7.919 1.00 2.47 C ATOM 183 CG PRO A 14 4.018 -1.353 9.116 1.00 2.68 C ATOM 184 CD PRO A 14 3.258 -2.554 8.603 1.00 2.57 C ATOM 0 HA PRO A 14 4.469 -1.205 5.806 1.00 2.09 H new ATOM 0 HB2 PRO A 14 5.332 0.002 8.097 1.00 2.47 H new ATOM 0 HB3 PRO A 14 3.645 0.173 7.656 1.00 2.47 H new ATOM 0 HG2 PRO A 14 4.897 -1.663 9.681 1.00 2.68 H new ATOM 0 HG3 PRO A 14 3.398 -0.761 9.790 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.565 -3.468 9.111 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.185 -2.446 8.762 1.00 2.57 H new ATOM 192 N ASN A 15 6.303 -3.063 5.911 1.00 1.89 N ATOM 193 CA ASN A 15 7.625 -3.678 5.834 1.00 2.09 C ATOM 194 C ASN A 15 8.014 -3.976 4.387 1.00 1.59 C ATOM 195 O ASN A 15 9.130 -3.679 3.963 1.00 1.59 O ATOM 196 CB ASN A 15 7.657 -4.966 6.660 1.00 2.59 C ATOM 197 CG ASN A 15 9.020 -5.629 6.651 1.00 2.94 C ATOM 198 OD1 ASN A 15 9.318 -6.450 5.783 1.00 3.03 O ATOM 199 ND2 ASN A 15 9.857 -5.275 7.619 1.00 3.74 N ATOM 0 H ASN A 15 5.644 -3.387 5.203 1.00 1.89 H new ATOM 0 HA ASN A 15 8.348 -2.971 6.241 1.00 2.09 H new ATOM 0 HB2 ASN A 15 7.373 -4.741 7.688 1.00 2.59 H new ATOM 0 HB3 ASN A 15 6.915 -5.663 6.269 1.00 2.59 H new ATOM 0 HD21 ASN A 15 10.789 -5.688 7.664 1.00 3.74 H new ATOM 0 HD22 ASN A 15 9.568 -4.590 8.318 1.00 3.74 H new ATOM 206 N ARG A 16 7.088 -4.562 3.636 1.00 1.32 N ATOM 207 CA ARG A 16 7.339 -4.901 2.241 1.00 0.97 C ATOM 208 C ARG A 16 6.802 -3.817 1.313 1.00 1.13 C ATOM 209 O ARG A 16 5.809 -3.160 1.623 1.00 1.54 O ATOM 210 CB ARG A 16 6.694 -6.244 1.895 1.00 0.97 C ATOM 211 CG ARG A 16 7.274 -7.419 2.665 1.00 1.66 C ATOM 212 CD ARG A 16 6.637 -8.731 2.237 1.00 1.96 C ATOM 213 NE ARG A 16 7.226 -9.878 2.924 1.00 2.70 N ATOM 214 CZ ARG A 16 6.968 -11.146 2.607 1.00 3.42 C ATOM 215 NH1 ARG A 16 6.133 -11.432 1.616 1.00 3.70 N ATOM 216 NH2 ARG A 16 7.547 -12.128 3.282 1.00 4.27 N ATOM 0 H ARG A 16 6.157 -4.812 3.970 1.00 1.32 H new ATOM 0 HA ARG A 16 8.417 -4.976 2.102 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.624 -6.184 2.093 1.00 0.97 H new ATOM 0 HB3 ARG A 16 6.811 -6.428 0.827 1.00 0.97 H new ATOM 0 HG2 ARG A 16 8.351 -7.466 2.503 1.00 1.66 H new ATOM 0 HG3 ARG A 16 7.118 -7.269 3.733 1.00 1.66 H new ATOM 0 HD2 ARG A 16 5.567 -8.697 2.441 1.00 1.96 H new ATOM 0 HD3 ARG A 16 6.753 -8.855 1.160 1.00 1.96 H new ATOM 0 HE ARG A 16 7.873 -9.697 3.692 1.00 2.70 H new ATOM 0 HH11 ARG A 16 5.685 -10.679 1.093 1.00 3.70 H new ATOM 0 HH12 ARG A 16 5.939 -12.404 1.377 1.00 3.70 H new ATOM 0 HH21 ARG A 16 8.190 -11.913 4.044 1.00 4.27 H new ATOM 0 HH22 ARG A 16 7.350 -13.099 3.040 1.00 4.27 H new ATOM 230 N PRO A 17 7.457 -3.616 0.156 1.00 1.34 N ATOM 231 CA PRO A 17 7.039 -2.606 -0.819 1.00 1.75 C ATOM 232 C PRO A 17 5.765 -3.007 -1.553 1.00 1.40 C ATOM 233 O PRO A 17 5.322 -4.152 -1.467 1.00 1.74 O ATOM 234 CB PRO A 17 8.219 -2.544 -1.790 1.00 2.56 C ATOM 235 CG PRO A 17 8.838 -3.895 -1.713 1.00 2.62 C ATOM 236 CD PRO A 17 8.653 -4.355 -0.291 1.00 1.72 C ATOM 0 HA PRO A 17 6.808 -1.651 -0.347 1.00 1.75 H new ATOM 0 HB2 PRO A 17 7.887 -2.317 -2.803 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.927 -1.766 -1.504 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.361 -4.583 -2.411 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.895 -3.856 -1.976 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.503 -5.433 -0.234 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.523 -4.121 0.323 1.00 1.72 H new ATOM 244 N CYS A 18 5.183 -2.059 -2.278 1.00 1.44 N ATOM 245 CA CYS A 18 3.958 -2.313 -3.026 1.00 1.36 C ATOM 246 C CYS A 18 3.987 -1.593 -4.371 1.00 1.33 C ATOM 247 O CYS A 18 4.888 -0.799 -4.639 1.00 2.27 O ATOM 248 CB CYS A 18 2.744 -1.861 -2.213 1.00 2.19 C ATOM 249 SG CYS A 18 1.410 -3.098 -2.120 1.00 2.85 S ATOM 0 H CYS A 18 5.540 -1.107 -2.364 1.00 1.44 H new ATOM 0 HA CYS A 18 3.883 -3.384 -3.212 1.00 1.36 H new ATOM 0 HB2 CYS A 18 3.068 -1.615 -1.202 1.00 2.19 H new ATOM 0 HB3 CYS A 18 2.347 -0.946 -2.652 1.00 2.19 H new ATOM 254 N ARG A 19 2.997 -1.876 -5.211 1.00 0.99 N ATOM 255 CA ARG A 19 2.916 -1.254 -6.528 1.00 1.62 C ATOM 256 C ARG A 19 1.907 -0.111 -6.527 1.00 1.24 C ATOM 257 O ARG A 19 0.729 -0.310 -6.230 1.00 1.80 O ATOM 258 CB ARG A 19 2.529 -2.291 -7.584 1.00 2.73 C ATOM 259 CG ARG A 19 2.653 -1.780 -9.011 1.00 3.50 C ATOM 260 CD ARG A 19 4.094 -1.436 -9.353 1.00 4.02 C ATOM 261 NE ARG A 19 4.238 -0.999 -10.740 1.00 4.81 N ATOM 262 CZ ARG A 19 5.409 -0.905 -11.368 1.00 5.57 C ATOM 263 NH1 ARG A 19 6.535 -1.216 -10.739 1.00 5.63 N ATOM 264 NH2 ARG A 19 5.453 -0.500 -12.630 1.00 6.47 N ATOM 0 H ARG A 19 2.242 -2.530 -5.004 1.00 0.99 H new ATOM 0 HA ARG A 19 3.898 -0.849 -6.772 1.00 1.62 H new ATOM 0 HB2 ARG A 19 3.161 -3.171 -7.466 1.00 2.73 H new ATOM 0 HB3 ARG A 19 1.502 -2.610 -7.409 1.00 2.73 H new ATOM 0 HG2 ARG A 19 2.284 -2.536 -9.703 1.00 3.50 H new ATOM 0 HG3 ARG A 19 2.026 -0.897 -9.139 1.00 3.50 H new ATOM 0 HD2 ARG A 19 4.447 -0.649 -8.686 1.00 4.02 H new ATOM 0 HD3 ARG A 19 4.726 -2.307 -9.180 1.00 4.02 H new ATOM 0 HE ARG A 19 3.394 -0.752 -11.257 1.00 4.81 H new ATOM 0 HH11 ARG A 19 6.507 -1.529 -9.769 1.00 5.63 H new ATOM 0 HH12 ARG A 19 7.428 -1.142 -11.226 1.00 5.63 H new ATOM 0 HH21 ARG A 19 4.591 -0.261 -13.119 1.00 6.47 H new ATOM 0 HH22 ARG A 19 6.349 -0.428 -13.111 1.00 6.47 H new ATOM 278 N ASP A 20 2.377 1.085 -6.865 1.00 0.93 N ATOM 279 CA ASP A 20 1.518 2.263 -6.903 1.00 1.08 C ATOM 280 C ASP A 20 0.892 2.437 -8.282 1.00 0.84 C ATOM 281 O ASP A 20 1.572 2.328 -9.302 1.00 1.04 O ATOM 282 CB ASP A 20 2.317 3.513 -6.531 1.00 2.00 C ATOM 283 CG ASP A 20 2.911 3.428 -5.140 1.00 2.82 C ATOM 284 OD1 ASP A 20 2.235 3.851 -4.177 1.00 3.19 O ATOM 285 OD2 ASP A 20 4.053 2.938 -5.010 1.00 3.46 O ATOM 0 H ASP A 20 3.349 1.264 -7.117 1.00 0.93 H new ATOM 0 HA ASP A 20 0.717 2.122 -6.177 1.00 1.08 H new ATOM 0 HB2 ASP A 20 3.118 3.658 -7.256 1.00 2.00 H new ATOM 0 HB3 ASP A 20 1.668 4.387 -6.593 1.00 2.00 H new ATOM 290 N THR A 21 -0.409 2.710 -8.305 1.00 0.99 N ATOM 291 CA THR A 21 -1.128 2.901 -9.560 1.00 1.20 C ATOM 292 C THR A 21 -1.611 4.342 -9.699 1.00 1.03 C ATOM 293 O THR A 21 -1.669 4.884 -10.803 1.00 1.48 O ATOM 294 CB THR A 21 -2.337 1.951 -9.663 1.00 1.78 C ATOM 295 OG1 THR A 21 -1.909 0.595 -9.489 1.00 2.48 O ATOM 296 CG2 THR A 21 -3.029 2.095 -11.011 1.00 2.19 C ATOM 0 H THR A 21 -0.986 2.804 -7.469 1.00 0.99 H new ATOM 0 HA THR A 21 -0.430 2.675 -10.366 1.00 1.20 H new ATOM 0 HB THR A 21 -3.045 2.216 -8.878 1.00 1.78 H new ATOM 0 HG1 THR A 21 -2.683 -0.003 -9.554 1.00 2.48 H new ATOM 0 HG21 THR A 21 -3.879 1.414 -11.058 1.00 2.19 H new ATOM 0 HG22 THR A 21 -3.378 3.120 -11.133 1.00 2.19 H new ATOM 0 HG23 THR A 21 -2.326 1.854 -11.808 1.00 2.19 H new ATOM 304 N GLY A 22 -1.957 4.958 -8.573 1.00 0.81 N ATOM 305 CA GLY A 22 -2.430 6.330 -8.591 1.00 0.92 C ATOM 306 C GLY A 22 -2.253 7.023 -7.254 1.00 0.88 C ATOM 307 O GLY A 22 -1.196 6.926 -6.632 1.00 1.14 O ATOM 0 H GLY A 22 -1.918 4.531 -7.648 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -1.892 6.886 -9.359 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -3.484 6.344 -8.867 1.00 0.92 H new ATOM 311 N PHE A 23 -3.291 7.725 -6.810 1.00 1.07 N ATOM 312 CA PHE A 23 -3.245 8.439 -5.533 1.00 1.36 C ATOM 313 C PHE A 23 -3.726 7.549 -4.394 1.00 1.25 C ATOM 314 O PHE A 23 -4.925 7.315 -4.240 1.00 1.95 O ATOM 315 CB PHE A 23 -4.100 9.707 -5.601 1.00 1.93 C ATOM 316 CG PHE A 23 -5.281 9.557 -6.508 1.00 2.13 C ATOM 317 CD1 PHE A 23 -6.455 8.986 -6.050 1.00 2.21 C ATOM 318 CD2 PHE A 23 -5.201 9.954 -7.831 1.00 2.69 C ATOM 319 CE1 PHE A 23 -7.530 8.813 -6.898 1.00 2.67 C ATOM 320 CE2 PHE A 23 -6.272 9.790 -8.682 1.00 3.30 C ATOM 321 CZ PHE A 23 -7.435 9.217 -8.215 1.00 3.20 C ATOM 0 H PHE A 23 -4.174 7.816 -7.313 1.00 1.07 H new ATOM 0 HA PHE A 23 -2.209 8.718 -5.340 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -4.446 9.962 -4.599 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -3.485 10.538 -5.946 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -6.531 8.673 -5.019 1.00 2.21 H new ATOM 0 HD2 PHE A 23 -4.288 10.398 -8.201 1.00 2.69 H new ATOM 0 HE1 PHE A 23 -8.442 8.364 -6.533 1.00 2.67 H new ATOM 0 HE2 PHE A 23 -6.200 10.109 -9.711 1.00 3.30 H new ATOM 0 HZ PHE A 23 -8.275 9.084 -8.881 1.00 3.20 H new ATOM 349 N SER A 25 -3.170 4.101 -3.704 1.00 0.83 N ATOM 350 CA SER A 25 -3.753 2.878 -4.239 1.00 0.83 C ATOM 351 C SER A 25 -2.672 1.820 -4.407 1.00 0.74 C ATOM 352 O SER A 25 -2.364 1.398 -5.521 1.00 1.06 O ATOM 353 CB SER A 25 -4.438 3.153 -5.579 1.00 0.96 C ATOM 354 OG SER A 25 -3.520 3.673 -6.525 1.00 1.72 O ATOM 0 HA SER A 25 -4.503 2.511 -3.538 1.00 0.83 H new ATOM 0 HB2 SER A 25 -4.877 2.232 -5.962 1.00 0.96 H new ATOM 0 HB3 SER A 25 -5.255 3.860 -5.435 1.00 0.96 H new ATOM 0 HG SER A 25 -2.752 3.069 -6.602 1.00 1.72 H new ATOM 360 N CYS A 26 -2.101 1.397 -3.290 1.00 0.57 N ATOM 361 CA CYS A 26 -1.036 0.407 -3.302 1.00 0.56 C ATOM 362 C CYS A 26 -1.595 -1.008 -3.212 1.00 0.52 C ATOM 363 O CYS A 26 -2.234 -1.375 -2.225 1.00 0.76 O ATOM 364 CB CYS A 26 -0.075 0.672 -2.145 1.00 0.82 C ATOM 365 SG CYS A 26 0.706 2.316 -2.198 1.00 1.98 S ATOM 0 H CYS A 26 -2.359 1.726 -2.360 1.00 0.57 H new ATOM 0 HA CYS A 26 -0.498 0.492 -4.246 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -0.616 0.568 -1.205 1.00 0.82 H new ATOM 0 HB3 CYS A 26 0.704 -0.090 -2.151 1.00 0.82 H new ATOM 370 N ASP A 27 -1.346 -1.799 -4.250 1.00 0.57 N ATOM 371 CA ASP A 27 -1.820 -3.177 -4.297 1.00 0.82 C ATOM 372 C ASP A 27 -0.656 -4.142 -4.489 1.00 1.04 C ATOM 373 O ASP A 27 0.001 -4.138 -5.531 1.00 1.17 O ATOM 374 CB ASP A 27 -2.836 -3.351 -5.428 1.00 1.01 C ATOM 375 CG ASP A 27 -4.046 -2.454 -5.262 1.00 1.35 C ATOM 376 OD1 ASP A 27 -5.025 -2.891 -4.621 1.00 2.01 O ATOM 377 OD2 ASP A 27 -4.016 -1.314 -5.772 1.00 1.82 O ATOM 0 H ASP A 27 -0.817 -1.508 -5.072 1.00 0.57 H new ATOM 0 HA ASP A 27 -2.305 -3.403 -3.347 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -2.355 -3.134 -6.382 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -3.161 -4.391 -5.464 1.00 1.01 H new ATOM 382 N CYS A 28 -0.404 -4.965 -3.478 1.00 1.41 N ATOM 383 CA CYS A 28 0.686 -5.932 -3.534 1.00 1.76 C ATOM 384 C CYS A 28 0.204 -7.262 -4.102 1.00 2.29 C ATOM 385 O CYS A 28 -0.231 -8.122 -3.306 1.00 2.84 O ATOM 386 CB CYS A 28 1.283 -6.145 -2.141 1.00 2.09 C ATOM 387 SG CYS A 28 2.373 -4.798 -1.570 1.00 2.38 S ATOM 388 OXT CYS A 28 0.263 -7.434 -5.337 1.00 2.62 O ATOM 0 H CYS A 28 -0.939 -4.982 -2.610 1.00 1.41 H new ATOM 0 HA CYS A 28 1.457 -5.533 -4.193 1.00 1.76 H new ATOM 0 HB2 CYS A 28 0.469 -6.265 -1.426 1.00 2.09 H new ATOM 0 HB3 CYS A 28 1.848 -7.077 -2.140 1.00 2.09 H new