USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 208 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 5 THR OG1 : rot -110:sc= -0.986 USER MOD Single : A 8 LYS NZ :NH3+ 156:sc= -0.0794 (180deg=-0.497) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.569 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.176 X(o=-0.18,f=-0.0077) USER MOD Single : A 23 GLN : amide:sc= 0.0108 X(o=0.011,f=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -130:sc= -1.33 USER MOD ----------------------------------------------------------------- ATOM 30 N ASP A 3 11.638 4.600 -5.597 1.00 41.01 N ATOM 31 CA ASP A 3 11.858 3.727 -6.743 1.00 34.02 C ATOM 32 C ASP A 3 11.717 2.260 -6.344 1.00 1.14 C ATOM 33 O ASP A 3 12.669 1.483 -6.400 1.00 45.43 O ATOM 34 CB ASP A 3 13.244 3.974 -7.342 1.00 0.12 C ATOM 35 CG ASP A 3 14.350 3.849 -6.312 1.00 3.22 C ATOM 36 OD1 ASP A 3 14.972 2.768 -6.238 1.00 11.21 O ATOM 37 OD2 ASP A 3 14.594 4.831 -5.582 1.00 32.33 O ATOM 0 HA ASP A 3 11.101 3.956 -7.493 1.00 34.02 H new ATOM 0 HB2 ASP A 3 13.420 3.262 -8.148 1.00 0.12 H new ATOM 0 HB3 ASP A 3 13.274 4.970 -7.784 1.00 0.12 H new ATOM 41 N PRO A 4 10.500 1.875 -5.929 1.00 72.54 N ATOM 42 CA PRO A 4 10.207 0.501 -5.512 1.00 55.33 C ATOM 43 C PRO A 4 10.225 -0.477 -6.681 1.00 40.04 C ATOM 44 O PRO A 4 10.294 -1.693 -6.488 1.00 31.55 O ATOM 45 CB PRO A 4 8.798 0.603 -4.922 1.00 21.32 C ATOM 46 CG PRO A 4 8.192 1.786 -5.594 1.00 2.23 C ATOM 47 CD PRO A 4 9.319 2.750 -5.835 1.00 71.32 C ATOM 0 HA PRO A 4 10.951 0.120 -4.812 1.00 55.33 H new ATOM 0 HB2 PRO A 4 8.221 -0.301 -5.116 1.00 21.32 H new ATOM 0 HB3 PRO A 4 8.830 0.735 -3.841 1.00 21.32 H new ATOM 0 HG2 PRO A 4 7.716 1.500 -6.532 1.00 2.23 H new ATOM 0 HG3 PRO A 4 7.421 2.236 -4.969 1.00 2.23 H new ATOM 0 HD2 PRO A 4 9.169 3.323 -6.750 1.00 71.32 H new ATOM 0 HD3 PRO A 4 9.415 3.469 -5.021 1.00 71.32 H new ATOM 55 N THR A 5 10.166 0.058 -7.896 1.00 20.54 N ATOM 56 CA THR A 5 10.174 -0.767 -9.097 1.00 61.33 C ATOM 57 C THR A 5 11.464 -1.572 -9.199 1.00 64.23 C ATOM 58 O THR A 5 11.503 -2.625 -9.839 1.00 3.05 O ATOM 59 CB THR A 5 10.014 0.090 -10.368 1.00 52.10 C ATOM 60 OG1 THR A 5 9.766 1.454 -10.011 1.00 65.11 O ATOM 61 CG2 THR A 5 8.876 -0.430 -11.231 1.00 13.40 C ATOM 0 H THR A 5 10.112 1.061 -8.074 1.00 20.54 H new ATOM 0 HA THR A 5 9.327 -1.449 -9.020 1.00 61.33 H new ATOM 0 HB THR A 5 10.939 0.028 -10.941 1.00 52.10 H new ATOM 0 HG1 THR A 5 8.841 1.688 -10.235 1.00 65.11 H new ATOM 0 HG21 THR A 5 8.782 0.191 -12.122 1.00 13.40 H new ATOM 0 HG22 THR A 5 9.083 -1.459 -11.525 1.00 13.40 H new ATOM 0 HG23 THR A 5 7.945 -0.395 -10.665 1.00 13.40 H new ATOM 69 N CYS A 6 12.521 -1.074 -8.566 1.00 0.21 N ATOM 70 CA CYS A 6 13.814 -1.748 -8.587 1.00 55.40 C ATOM 71 C CYS A 6 13.695 -3.166 -8.035 1.00 43.43 C ATOM 72 O CYS A 6 13.046 -3.397 -7.017 1.00 55.20 O ATOM 73 CB CYS A 6 14.837 -0.956 -7.771 1.00 54.11 C ATOM 74 SG CYS A 6 16.369 -0.566 -8.677 1.00 2.14 S ATOM 0 H CYS A 6 12.507 -0.205 -8.032 1.00 0.21 H new ATOM 0 HA CYS A 6 14.151 -1.806 -9.622 1.00 55.40 H new ATOM 0 HB2 CYS A 6 14.378 -0.025 -7.437 1.00 54.11 H new ATOM 0 HB3 CYS A 6 15.091 -1.525 -6.876 1.00 54.11 H new ATOM 79 N GLY A 7 14.330 -4.115 -8.718 1.00 22.51 N ATOM 80 CA GLY A 7 14.284 -5.499 -8.283 1.00 43.10 C ATOM 81 C GLY A 7 12.999 -6.192 -8.689 1.00 32.21 C ATOM 82 O GLY A 7 12.757 -7.339 -8.311 1.00 3.10 O ATOM 0 H GLY A 7 14.875 -3.950 -9.564 1.00 22.51 H new ATOM 0 HA2 GLY A 7 15.133 -6.038 -8.705 1.00 43.10 H new ATOM 0 HA3 GLY A 7 14.388 -5.539 -7.199 1.00 43.10 H new ATOM 86 N LYS A 8 12.170 -5.495 -9.459 1.00 34.53 N ATOM 87 CA LYS A 8 10.901 -6.050 -9.917 1.00 20.12 C ATOM 88 C LYS A 8 11.081 -6.812 -11.226 1.00 35.05 C ATOM 89 O LYS A 8 11.545 -6.268 -12.228 1.00 42.02 O ATOM 90 CB LYS A 8 9.871 -4.934 -10.101 1.00 4.13 C ATOM 91 CG LYS A 8 8.509 -5.432 -10.554 1.00 25.33 C ATOM 92 CD LYS A 8 8.041 -4.712 -11.808 1.00 71.44 C ATOM 93 CE LYS A 8 6.530 -4.537 -11.819 1.00 23.51 C ATOM 94 NZ LYS A 8 6.070 -3.626 -10.734 1.00 75.31 N ATOM 0 H LYS A 8 12.354 -4.544 -9.779 1.00 34.53 H new ATOM 0 HA LYS A 8 10.542 -6.746 -9.159 1.00 20.12 H new ATOM 0 HB2 LYS A 8 9.757 -4.397 -9.159 1.00 4.13 H new ATOM 0 HB3 LYS A 8 10.249 -4.219 -10.832 1.00 4.13 H new ATOM 0 HG2 LYS A 8 8.558 -6.504 -10.746 1.00 25.33 H new ATOM 0 HG3 LYS A 8 7.782 -5.284 -9.755 1.00 25.33 H new ATOM 0 HD2 LYS A 8 8.522 -3.736 -11.869 1.00 71.44 H new ATOM 0 HD3 LYS A 8 8.350 -5.275 -12.689 1.00 71.44 H new ATOM 0 HE2 LYS A 8 6.217 -4.139 -12.784 1.00 23.51 H new ATOM 0 HE3 LYS A 8 6.051 -5.509 -11.705 1.00 23.51 H new ATOM 0 HZ1 LYS A 8 5.153 -3.210 -10.995 1.00 75.31 H new ATOM 0 HZ2 LYS A 8 5.967 -4.164 -9.850 1.00 75.31 H new ATOM 0 HZ3 LYS A 8 6.768 -2.867 -10.599 1.00 75.31 H new ATOM 108 N PRO A 9 10.705 -8.099 -11.219 1.00 0.32 N ATOM 109 CA PRO A 9 10.814 -8.962 -12.399 1.00 13.53 C ATOM 110 C PRO A 9 9.823 -8.577 -13.491 1.00 42.23 C ATOM 111 O PRO A 9 8.679 -8.220 -13.209 1.00 43.42 O ATOM 112 CB PRO A 9 10.491 -10.354 -11.851 1.00 34.31 C ATOM 113 CG PRO A 9 9.649 -10.102 -10.649 1.00 53.21 C ATOM 114 CD PRO A 9 10.145 -8.811 -10.058 1.00 31.42 C ATOM 0 HA PRO A 9 11.796 -8.890 -12.867 1.00 13.53 H new ATOM 0 HB2 PRO A 9 9.959 -10.956 -12.588 1.00 34.31 H new ATOM 0 HB3 PRO A 9 11.399 -10.898 -11.591 1.00 34.31 H new ATOM 0 HG2 PRO A 9 8.596 -10.028 -10.919 1.00 53.21 H new ATOM 0 HG3 PRO A 9 9.738 -10.919 -9.932 1.00 53.21 H new ATOM 0 HD2 PRO A 9 9.338 -8.246 -9.591 1.00 31.42 H new ATOM 0 HD3 PRO A 9 10.899 -8.984 -9.290 1.00 31.42 H new ATOM 122 N CYS A 10 10.269 -8.651 -14.741 1.00 30.13 N ATOM 123 CA CYS A 10 9.422 -8.310 -15.878 1.00 15.03 C ATOM 124 C CYS A 10 10.051 -8.779 -17.186 1.00 72.12 C ATOM 125 O CYS A 10 11.181 -9.267 -17.202 1.00 24.04 O ATOM 126 CB CYS A 10 9.182 -6.800 -15.927 1.00 70.30 C ATOM 127 SG CYS A 10 10.705 -5.803 -15.864 1.00 74.42 S ATOM 0 H CYS A 10 11.213 -8.944 -14.992 1.00 30.13 H new ATOM 0 HA CYS A 10 8.467 -8.819 -15.752 1.00 15.03 H new ATOM 0 HB2 CYS A 10 8.640 -6.559 -16.841 1.00 70.30 H new ATOM 0 HB3 CYS A 10 8.541 -6.517 -15.092 1.00 70.30 H new ATOM 132 N ASN A 11 9.311 -8.629 -18.279 1.00 63.42 N ATOM 133 CA ASN A 11 9.798 -9.038 -19.593 1.00 33.03 C ATOM 134 C ASN A 11 9.654 -7.903 -20.603 1.00 21.21 C ATOM 135 O ASN A 11 10.042 -8.037 -21.764 1.00 70.31 O ATOM 136 CB ASN A 11 9.034 -10.269 -20.081 1.00 50.44 C ATOM 137 CG ASN A 11 9.135 -11.434 -19.116 1.00 14.53 C ATOM 138 OD1 ASN A 11 10.225 -11.783 -18.660 1.00 2.35 O ATOM 139 ND2 ASN A 11 7.997 -12.040 -18.797 1.00 0.11 N ATOM 0 H ASN A 11 8.373 -8.228 -18.282 1.00 63.42 H new ATOM 0 HA ASN A 11 10.855 -9.287 -19.501 1.00 33.03 H new ATOM 0 HB2 ASN A 11 7.985 -10.009 -20.223 1.00 50.44 H new ATOM 0 HB3 ASN A 11 9.422 -10.572 -21.053 1.00 50.44 H new ATOM 0 HD21 ASN A 11 8.003 -12.828 -18.150 1.00 0.11 H new ATOM 0 HD22 ASN A 11 7.117 -11.717 -19.199 1.00 0.11 H new ATOM 146 N THR A 12 9.095 -6.784 -20.152 1.00 20.55 N ATOM 147 CA THR A 12 8.900 -5.625 -21.016 1.00 44.01 C ATOM 148 C THR A 12 9.195 -4.329 -20.271 1.00 4.34 C ATOM 149 O THR A 12 9.289 -4.314 -19.045 1.00 54.34 O ATOM 150 CB THR A 12 7.463 -5.573 -21.568 1.00 34.44 C ATOM 151 OG1 THR A 12 7.203 -4.282 -22.130 1.00 43.14 O ATOM 152 CG2 THR A 12 6.450 -5.866 -20.471 1.00 72.52 C ATOM 0 H THR A 12 8.769 -6.656 -19.194 1.00 20.55 H new ATOM 0 HA THR A 12 9.597 -5.728 -21.848 1.00 44.01 H new ATOM 0 HB THR A 12 7.366 -6.334 -22.342 1.00 34.44 H new ATOM 0 HG1 THR A 12 6.288 -4.256 -22.481 1.00 43.14 H new ATOM 0 HG21 THR A 12 5.443 -5.823 -20.885 1.00 72.52 H new ATOM 0 HG22 THR A 12 6.633 -6.860 -20.063 1.00 72.52 H new ATOM 0 HG23 THR A 12 6.548 -5.125 -19.678 1.00 72.52 H new ATOM 160 N MET A 13 9.339 -3.240 -21.020 1.00 61.23 N ATOM 161 CA MET A 13 9.622 -1.938 -20.430 1.00 24.11 C ATOM 162 C MET A 13 8.331 -1.242 -20.007 1.00 22.10 C ATOM 163 O MET A 13 8.261 -0.014 -19.973 1.00 3.43 O ATOM 164 CB MET A 13 10.388 -1.060 -21.422 1.00 12.33 C ATOM 165 CG MET A 13 11.551 -1.773 -22.091 1.00 2.25 C ATOM 166 SD MET A 13 13.023 -0.737 -22.214 1.00 43.31 S ATOM 167 CE MET A 13 14.217 -1.920 -22.832 1.00 12.14 C ATOM 0 H MET A 13 9.264 -3.234 -22.037 1.00 61.23 H new ATOM 0 HA MET A 13 10.238 -2.093 -19.544 1.00 24.11 H new ATOM 0 HB2 MET A 13 9.699 -0.707 -22.189 1.00 12.33 H new ATOM 0 HB3 MET A 13 10.764 -0.179 -20.901 1.00 12.33 H new ATOM 0 HG2 MET A 13 11.792 -2.675 -21.528 1.00 2.25 H new ATOM 0 HG3 MET A 13 11.251 -2.092 -23.089 1.00 2.25 H new ATOM 0 HE1 MET A 13 15.182 -1.430 -22.961 1.00 12.14 H new ATOM 0 HE2 MET A 13 14.319 -2.740 -22.121 1.00 12.14 H new ATOM 0 HE3 MET A 13 13.878 -2.312 -23.791 1.00 12.14 H new ATOM 177 N ASP A 14 7.315 -2.033 -19.686 1.00 44.33 N ATOM 178 CA ASP A 14 6.027 -1.493 -19.266 1.00 50.34 C ATOM 179 C ASP A 14 5.790 -1.750 -17.781 1.00 52.41 C ATOM 180 O ASP A 14 4.972 -1.083 -17.148 1.00 31.25 O ATOM 181 CB ASP A 14 4.897 -2.110 -20.090 1.00 4.43 C ATOM 182 CG ASP A 14 3.862 -1.086 -20.514 1.00 34.11 C ATOM 183 OD1 ASP A 14 4.240 -0.108 -21.194 1.00 72.32 O ATOM 184 OD2 ASP A 14 2.677 -1.261 -20.166 1.00 1.34 O ATOM 0 H ASP A 14 7.358 -3.052 -19.708 1.00 44.33 H new ATOM 0 HA ASP A 14 6.040 -0.416 -19.433 1.00 50.34 H new ATOM 0 HB2 ASP A 14 5.316 -2.587 -20.976 1.00 4.43 H new ATOM 0 HB3 ASP A 14 4.412 -2.892 -19.507 1.00 4.43 H new ATOM 189 N ASP A 15 6.508 -2.724 -17.232 1.00 41.40 N ATOM 190 CA ASP A 15 6.375 -3.070 -15.822 1.00 32.12 C ATOM 191 C ASP A 15 7.347 -2.259 -14.971 1.00 14.41 C ATOM 192 O ASP A 15 7.597 -2.591 -13.810 1.00 21.31 O ATOM 193 CB ASP A 15 6.620 -4.565 -15.616 1.00 73.35 C ATOM 194 CG ASP A 15 5.422 -5.408 -16.005 1.00 54.23 C ATOM 195 OD1 ASP A 15 5.564 -6.264 -16.904 1.00 61.32 O ATOM 196 OD2 ASP A 15 4.343 -5.213 -15.409 1.00 45.34 O ATOM 0 H ASP A 15 7.188 -3.288 -17.742 1.00 41.40 H new ATOM 0 HA ASP A 15 5.359 -2.831 -15.508 1.00 32.12 H new ATOM 0 HB2 ASP A 15 7.484 -4.873 -16.205 1.00 73.35 H new ATOM 0 HB3 ASP A 15 6.866 -4.749 -14.570 1.00 73.35 H new ATOM 201 N CYS A 16 7.893 -1.198 -15.552 1.00 31.10 N ATOM 202 CA CYS A 16 8.840 -0.341 -14.848 1.00 1.25 C ATOM 203 C CYS A 16 8.668 1.118 -15.268 1.00 54.22 C ATOM 204 O CYS A 16 9.556 1.943 -15.052 1.00 25.32 O ATOM 205 CB CYS A 16 10.274 -0.796 -15.121 1.00 51.10 C ATOM 206 SG CYS A 16 10.568 -2.564 -14.790 1.00 32.22 S ATOM 0 H CYS A 16 7.696 -0.910 -16.510 1.00 31.10 H new ATOM 0 HA CYS A 16 8.639 -0.420 -13.780 1.00 1.25 H new ATOM 0 HB2 CYS A 16 10.518 -0.587 -16.162 1.00 51.10 H new ATOM 0 HB3 CYS A 16 10.955 -0.204 -14.509 1.00 51.10 H new ATOM 212 N SER A 17 7.521 1.425 -15.865 1.00 60.22 N ATOM 213 CA SER A 17 7.236 2.781 -16.317 1.00 62.52 C ATOM 214 C SER A 17 6.599 3.603 -15.201 1.00 30.13 C ATOM 215 O SER A 17 5.630 4.327 -15.425 1.00 15.11 O ATOM 216 CB SER A 17 6.310 2.751 -17.535 1.00 63.14 C ATOM 217 OG SER A 17 6.493 3.899 -18.344 1.00 2.14 O ATOM 0 H SER A 17 6.775 0.754 -16.047 1.00 60.22 H new ATOM 0 HA SER A 17 8.179 3.250 -16.597 1.00 62.52 H new ATOM 0 HB2 SER A 17 6.506 1.854 -18.122 1.00 63.14 H new ATOM 0 HB3 SER A 17 5.272 2.696 -17.205 1.00 63.14 H new ATOM 0 HG SER A 17 5.891 3.855 -19.116 1.00 2.14 H new ATOM 223 N ASN A 18 7.151 3.484 -13.999 1.00 35.12 N ATOM 224 CA ASN A 18 6.638 4.215 -12.846 1.00 15.21 C ATOM 225 C ASN A 18 7.780 4.712 -11.965 1.00 35.44 C ATOM 226 O ASN A 18 7.795 5.867 -11.541 1.00 23.23 O ATOM 227 CB ASN A 18 5.698 3.327 -12.029 1.00 24.02 C ATOM 228 CG ASN A 18 4.472 4.075 -11.543 1.00 35.54 C ATOM 229 OD1 ASN A 18 4.199 4.129 -10.343 1.00 64.22 O ATOM 230 ND2 ASN A 18 3.726 4.658 -12.473 1.00 25.22 N ATOM 0 H ASN A 18 7.954 2.888 -13.797 1.00 35.12 H new ATOM 0 HA ASN A 18 6.083 5.079 -13.213 1.00 15.21 H new ATOM 0 HB2 ASN A 18 5.385 2.478 -12.637 1.00 24.02 H new ATOM 0 HB3 ASN A 18 6.237 2.924 -11.172 1.00 24.02 H new ATOM 0 HD21 ASN A 18 2.889 5.176 -12.205 1.00 25.22 H new ATOM 0 HD22 ASN A 18 3.989 4.588 -13.456 1.00 25.22 H new ATOM 237 N GLY A 19 8.736 3.829 -11.690 1.00 2.03 N ATOM 238 CA GLY A 19 9.869 4.197 -10.861 1.00 35.23 C ATOM 239 C GLY A 19 10.541 5.473 -11.327 1.00 5.43 C ATOM 240 O GLY A 19 10.544 5.780 -12.520 1.00 34.41 O ATOM 0 H GLY A 19 8.746 2.866 -12.026 1.00 2.03 H new ATOM 0 HA2 GLY A 19 9.536 4.321 -9.831 1.00 35.23 H new ATOM 0 HA3 GLY A 19 10.596 3.385 -10.865 1.00 35.23 H new ATOM 244 N TRP A 20 11.106 6.219 -10.386 1.00 64.44 N ATOM 245 CA TRP A 20 11.782 7.472 -10.708 1.00 63.14 C ATOM 246 C TRP A 20 13.231 7.221 -11.111 1.00 52.35 C ATOM 247 O TRP A 20 13.794 7.949 -11.928 1.00 73.10 O ATOM 248 CB TRP A 20 11.730 8.426 -9.514 1.00 52.33 C ATOM 249 CG TRP A 20 12.503 7.934 -8.327 1.00 21.02 C ATOM 250 CD1 TRP A 20 12.024 7.189 -7.288 1.00 14.11 C ATOM 251 CD2 TRP A 20 13.891 8.156 -8.058 1.00 25.24 C ATOM 252 NE1 TRP A 20 13.031 6.934 -6.389 1.00 15.24 N ATOM 253 CE2 TRP A 20 14.186 7.516 -6.840 1.00 32.11 C ATOM 254 CE3 TRP A 20 14.914 8.833 -8.730 1.00 41.31 C ATOM 255 CZ2 TRP A 20 15.462 7.535 -6.279 1.00 11.24 C ATOM 256 CZ3 TRP A 20 16.179 8.848 -8.172 1.00 23.23 C ATOM 257 CH2 TRP A 20 16.443 8.204 -6.957 1.00 45.12 C ATOM 0 H TRP A 20 11.110 5.980 -9.394 1.00 64.44 H new ATOM 0 HA TRP A 20 11.264 7.929 -11.551 1.00 63.14 H new ATOM 0 HB2 TRP A 20 12.122 9.397 -9.817 1.00 52.33 H new ATOM 0 HB3 TRP A 20 10.690 8.578 -9.224 1.00 52.33 H new ATOM 0 HD1 TRP A 20 11.004 6.850 -7.188 1.00 14.11 H new ATOM 0 HE1 TRP A 20 12.934 6.399 -5.526 1.00 15.24 H new ATOM 0 HE3 TRP A 20 14.720 9.334 -9.667 1.00 41.31 H new ATOM 0 HZ2 TRP A 20 15.668 7.039 -5.342 1.00 11.24 H new ATOM 0 HZ3 TRP A 20 16.978 9.366 -8.682 1.00 23.23 H new ATOM 0 HH2 TRP A 20 17.442 8.236 -6.547 1.00 45.12 H new ATOM 268 N PHE A 21 13.831 6.186 -10.531 1.00 22.13 N ATOM 269 CA PHE A 21 15.216 5.840 -10.829 1.00 14.51 C ATOM 270 C PHE A 21 15.291 4.573 -11.677 1.00 12.53 C ATOM 271 O PHE A 21 15.817 4.587 -12.788 1.00 63.41 O ATOM 272 CB PHE A 21 16.006 5.646 -9.532 1.00 62.23 C ATOM 273 CG PHE A 21 17.487 5.829 -9.700 1.00 2.21 C ATOM 274 CD1 PHE A 21 18.359 4.776 -9.476 1.00 11.13 C ATOM 275 CD2 PHE A 21 18.008 7.055 -10.082 1.00 30.25 C ATOM 276 CE1 PHE A 21 19.723 4.942 -9.629 1.00 42.15 C ATOM 277 CE2 PHE A 21 19.371 7.226 -10.237 1.00 55.21 C ATOM 278 CZ PHE A 21 20.229 6.168 -10.009 1.00 4.24 C ATOM 0 H PHE A 21 13.380 5.573 -9.852 1.00 22.13 H new ATOM 0 HA PHE A 21 15.655 6.661 -11.395 1.00 14.51 H new ATOM 0 HB2 PHE A 21 15.643 6.352 -8.786 1.00 62.23 H new ATOM 0 HB3 PHE A 21 15.813 4.646 -9.144 1.00 62.23 H new ATOM 0 HD1 PHE A 21 17.969 3.814 -9.178 1.00 11.13 H new ATOM 0 HD2 PHE A 21 17.342 7.886 -10.261 1.00 30.25 H new ATOM 0 HE1 PHE A 21 20.392 4.113 -9.451 1.00 42.15 H new ATOM 0 HE2 PHE A 21 19.765 8.186 -10.536 1.00 55.21 H new ATOM 0 HZ PHE A 21 21.294 6.300 -10.128 1.00 4.24 H new ATOM 288 N CYS A 22 14.756 3.480 -11.142 1.00 62.22 N ATOM 289 CA CYS A 22 14.761 2.203 -11.847 1.00 32.44 C ATOM 290 C CYS A 22 13.578 2.106 -12.805 1.00 1.42 C ATOM 291 O CYS A 22 12.718 1.238 -12.659 1.00 11.10 O ATOM 292 CB CYS A 22 14.720 1.045 -10.849 1.00 13.01 C ATOM 293 SG CYS A 22 15.886 1.218 -9.459 1.00 25.31 S ATOM 0 H CYS A 22 14.314 3.453 -10.223 1.00 62.22 H new ATOM 0 HA CYS A 22 15.682 2.141 -12.427 1.00 32.44 H new ATOM 0 HB2 CYS A 22 13.709 0.957 -10.452 1.00 13.01 H new ATOM 0 HB3 CYS A 22 14.937 0.116 -11.377 1.00 13.01 H new ATOM 299 N GLN A 23 13.542 3.003 -13.786 1.00 22.34 N ATOM 300 CA GLN A 23 12.464 3.018 -14.768 1.00 14.44 C ATOM 301 C GLN A 23 12.805 2.136 -15.964 1.00 21.32 C ATOM 302 O GLN A 23 12.530 2.495 -17.109 1.00 51.52 O ATOM 303 CB GLN A 23 12.192 4.449 -15.233 1.00 3.11 C ATOM 304 CG GLN A 23 10.765 4.672 -15.711 1.00 14.24 C ATOM 305 CD GLN A 23 10.565 6.040 -16.333 1.00 25.10 C ATOM 306 OE1 GLN A 23 10.321 6.158 -17.535 1.00 62.01 O ATOM 307 NE2 GLN A 23 10.668 7.083 -15.519 1.00 73.42 N ATOM 0 H GLN A 23 14.246 3.728 -13.922 1.00 22.34 H new ATOM 0 HA GLN A 23 11.567 2.621 -14.293 1.00 14.44 H new ATOM 0 HB2 GLN A 23 12.403 5.135 -14.413 1.00 3.11 H new ATOM 0 HB3 GLN A 23 12.880 4.697 -16.041 1.00 3.11 H new ATOM 0 HG2 GLN A 23 10.506 3.904 -16.440 1.00 14.24 H new ATOM 0 HG3 GLN A 23 10.082 4.556 -14.870 1.00 14.24 H new ATOM 0 HE21 GLN A 23 10.871 6.940 -14.530 1.00 73.42 H new ATOM 0 HE22 GLN A 23 10.544 8.028 -15.883 1.00 73.42 H new ATOM 316 N ALA A 24 13.406 0.983 -15.692 1.00 13.13 N ATOM 317 CA ALA A 24 13.782 0.051 -16.745 1.00 64.33 C ATOM 318 C ALA A 24 13.528 -1.393 -16.319 1.00 20.04 C ATOM 319 O ALA A 24 13.522 -1.706 -15.129 1.00 21.13 O ATOM 320 CB ALA A 24 15.245 0.240 -17.121 1.00 21.42 C ATOM 0 H ALA A 24 13.643 0.672 -14.750 1.00 13.13 H new ATOM 0 HA ALA A 24 13.163 0.260 -17.617 1.00 64.33 H new ATOM 0 HB1 ALA A 24 15.512 -0.464 -17.909 1.00 21.42 H new ATOM 0 HB2 ALA A 24 15.401 1.259 -17.476 1.00 21.42 H new ATOM 0 HB3 ALA A 24 15.871 0.060 -16.247 1.00 21.42 H new ATOM 326 N CYS A 25 13.317 -2.265 -17.299 1.00 53.14 N ATOM 327 CA CYS A 25 13.062 -3.674 -17.026 1.00 54.52 C ATOM 328 C CYS A 25 14.369 -4.442 -16.854 1.00 41.52 C ATOM 329 O CYS A 25 14.407 -5.483 -16.199 1.00 55.25 O ATOM 330 CB CYS A 25 12.238 -4.292 -18.158 1.00 55.32 C ATOM 331 SG CYS A 25 11.590 -5.954 -17.784 1.00 11.33 S ATOM 0 H CYS A 25 13.318 -2.021 -18.289 1.00 53.14 H new ATOM 0 HA CYS A 25 12.498 -3.742 -16.096 1.00 54.52 H new ATOM 0 HB2 CYS A 25 11.402 -3.631 -18.387 1.00 55.32 H new ATOM 0 HB3 CYS A 25 12.856 -4.348 -19.054 1.00 55.32 H new ATOM 337 N TRP A 26 15.436 -3.920 -17.447 1.00 55.21 N ATOM 338 CA TRP A 26 16.746 -4.557 -17.361 1.00 13.34 C ATOM 339 C TRP A 26 16.691 -5.988 -17.879 1.00 11.11 C ATOM 340 O TRP A 26 16.351 -6.913 -17.143 1.00 64.21 O ATOM 341 CB TRP A 26 17.247 -4.544 -15.915 1.00 11.52 C ATOM 342 CG TRP A 26 18.006 -3.302 -15.560 1.00 41.22 C ATOM 343 CD1 TRP A 26 17.570 -2.013 -15.675 1.00 11.52 C ATOM 344 CD2 TRP A 26 19.337 -3.231 -15.033 1.00 2.33 C ATOM 345 NE1 TRP A 26 18.548 -1.145 -15.252 1.00 51.33 N ATOM 346 CE2 TRP A 26 19.641 -1.868 -14.853 1.00 2.33 C ATOM 347 CE3 TRP A 26 20.297 -4.187 -14.696 1.00 63.41 C ATOM 348 CZ2 TRP A 26 20.867 -1.441 -14.351 1.00 13.24 C ATOM 349 CZ3 TRP A 26 21.515 -3.760 -14.197 1.00 42.30 C ATOM 350 CH2 TRP A 26 21.790 -2.397 -14.029 1.00 4.10 C ATOM 0 H TRP A 26 15.421 -3.058 -17.992 1.00 55.21 H new ATOM 0 HA TRP A 26 17.439 -3.992 -17.984 1.00 13.34 H new ATOM 0 HB2 TRP A 26 16.395 -4.645 -15.242 1.00 11.52 H new ATOM 0 HB3 TRP A 26 17.887 -5.411 -15.752 1.00 11.52 H new ATOM 0 HD1 TRP A 26 16.599 -1.719 -16.044 1.00 11.52 H new ATOM 0 HE1 TRP A 26 18.472 -0.128 -15.238 1.00 51.33 H new ATOM 0 HE3 TRP A 26 20.093 -5.240 -14.822 1.00 63.41 H new ATOM 0 HZ2 TRP A 26 21.082 -0.391 -14.220 1.00 13.24 H new ATOM 0 HZ3 TRP A 26 22.266 -4.490 -13.933 1.00 42.30 H new ATOM 0 HH2 TRP A 26 22.750 -2.095 -13.637 1.00 4.10 H new ATOM 361 N ASN A 27 17.029 -6.165 -19.153 1.00 42.41 N ATOM 362 CA ASN A 27 17.017 -7.486 -19.771 1.00 42.11 C ATOM 363 C ASN A 27 18.210 -8.315 -19.304 1.00 61.41 C ATOM 364 O ASN A 27 18.335 -9.490 -19.650 1.00 34.44 O ATOM 365 CB ASN A 27 17.036 -7.358 -21.296 1.00 14.41 C ATOM 366 CG ASN A 27 15.753 -6.761 -21.842 1.00 74.41 C ATOM 367 OD1 ASN A 27 14.658 -7.238 -21.546 1.00 44.21 O ATOM 368 ND2 ASN A 27 15.884 -5.710 -22.644 1.00 75.23 N ATOM 0 H ASN A 27 17.314 -5.410 -19.777 1.00 42.41 H new ATOM 0 HA ASN A 27 16.102 -7.995 -19.467 1.00 42.11 H new ATOM 0 HB2 ASN A 27 17.879 -6.736 -21.595 1.00 14.41 H new ATOM 0 HB3 ASN A 27 17.193 -8.342 -21.739 1.00 14.41 H new ATOM 0 HD21 ASN A 27 15.056 -5.265 -23.041 1.00 75.23 H new ATOM 0 HD22 ASN A 27 16.812 -5.348 -22.862 1.00 75.23 H new ATOM 375 N SER A 28 19.083 -7.694 -18.517 1.00 53.05 N ATOM 376 CA SER A 28 20.267 -8.373 -18.006 1.00 53.03 C ATOM 377 C SER A 28 19.877 -9.551 -17.117 1.00 50.21 C ATOM 378 O SER A 28 20.543 -10.586 -17.110 1.00 65.24 O ATOM 379 CB SER A 28 21.143 -7.396 -17.220 1.00 31.22 C ATOM 380 OG SER A 28 21.776 -8.040 -16.128 1.00 50.34 O ATOM 0 H SER A 28 18.992 -6.722 -18.220 1.00 53.05 H new ATOM 0 HA SER A 28 20.832 -8.753 -18.857 1.00 53.03 H new ATOM 0 HB2 SER A 28 21.897 -6.968 -17.880 1.00 31.22 H new ATOM 0 HB3 SER A 28 20.533 -6.570 -16.855 1.00 31.22 H new ATOM 0 HG SER A 28 22.331 -7.393 -15.644 1.00 50.34 H new ATOM 386 N ARG A 29 18.793 -9.384 -16.368 1.00 15.11 N ATOM 387 CA ARG A 29 18.313 -10.431 -15.473 1.00 44.14 C ATOM 388 C ARG A 29 16.791 -10.407 -15.375 1.00 2.22 C ATOM 389 O ARG A 29 16.206 -11.015 -14.478 1.00 3.42 O ATOM 390 CB ARG A 29 18.928 -10.265 -14.082 1.00 50.30 C ATOM 391 CG ARG A 29 18.915 -8.830 -13.578 1.00 4.43 C ATOM 392 CD ARG A 29 19.819 -8.657 -12.369 1.00 71.03 C ATOM 393 NE ARG A 29 19.083 -8.190 -11.197 1.00 64.33 N ATOM 394 CZ ARG A 29 18.376 -8.989 -10.406 1.00 64.13 C ATOM 395 NH1 ARG A 29 18.309 -10.289 -10.661 1.00 31.23 N ATOM 396 NH2 ARG A 29 17.733 -8.490 -9.359 1.00 22.22 N ATOM 0 H ARG A 29 18.230 -8.534 -16.363 1.00 15.11 H new ATOM 0 HA ARG A 29 18.618 -11.393 -15.884 1.00 44.14 H new ATOM 0 HB2 ARG A 29 18.385 -10.894 -13.376 1.00 50.30 H new ATOM 0 HB3 ARG A 29 19.957 -10.624 -14.103 1.00 50.30 H new ATOM 0 HG2 ARG A 29 19.239 -8.160 -14.375 1.00 4.43 H new ATOM 0 HG3 ARG A 29 17.896 -8.544 -13.316 1.00 4.43 H new ATOM 0 HD2 ARG A 29 20.302 -9.607 -12.139 1.00 71.03 H new ATOM 0 HD3 ARG A 29 20.610 -7.946 -12.607 1.00 71.03 H new ATOM 0 HE ARG A 29 19.114 -7.195 -10.974 1.00 64.33 H new ATOM 0 HH11 ARG A 29 18.801 -10.677 -11.466 1.00 31.23 H new ATOM 0 HH12 ARG A 29 17.765 -10.901 -10.052 1.00 31.23 H new ATOM 0 HH21 ARG A 29 17.781 -7.491 -9.160 1.00 22.22 H new ATOM 0 HH22 ARG A 29 17.191 -9.105 -8.753 1.00 22.22 H new ATOM 410 N LYS A 30 16.154 -9.699 -16.302 1.00 52.45 N ATOM 411 CA LYS A 30 14.700 -9.595 -16.321 1.00 1.11 C ATOM 412 C LYS A 30 14.187 -8.906 -15.061 1.00 3.21 C ATOM 413 O LYS A 30 12.990 -8.930 -14.771 1.00 40.01 O ATOM 414 CB LYS A 30 14.071 -10.985 -16.448 1.00 0.04 C ATOM 415 CG LYS A 30 14.178 -11.575 -17.844 1.00 10.31 C ATOM 416 CD LYS A 30 13.560 -12.963 -17.911 1.00 24.11 C ATOM 417 CE LYS A 30 13.205 -13.346 -19.338 1.00 3.31 C ATOM 418 NZ LYS A 30 12.553 -14.684 -19.408 1.00 22.31 N ATOM 0 H LYS A 30 16.623 -9.188 -17.050 1.00 52.45 H new ATOM 0 HA LYS A 30 14.415 -8.993 -17.184 1.00 1.11 H new ATOM 0 HB2 LYS A 30 14.553 -11.659 -15.740 1.00 0.04 H new ATOM 0 HB3 LYS A 30 13.019 -10.926 -16.167 1.00 0.04 H new ATOM 0 HG2 LYS A 30 13.679 -10.919 -18.557 1.00 10.31 H new ATOM 0 HG3 LYS A 30 15.226 -11.628 -18.139 1.00 10.31 H new ATOM 0 HD2 LYS A 30 14.257 -13.693 -17.500 1.00 24.11 H new ATOM 0 HD3 LYS A 30 12.664 -12.994 -17.291 1.00 24.11 H new ATOM 0 HE2 LYS A 30 12.538 -12.595 -19.760 1.00 3.31 H new ATOM 0 HE3 LYS A 30 14.108 -13.350 -19.948 1.00 3.31 H new ATOM 0 HZ1 LYS A 30 12.327 -14.908 -20.398 1.00 22.31 H new ATOM 0 HZ2 LYS A 30 13.199 -15.405 -19.028 1.00 22.31 H new ATOM 0 HZ3 LYS A 30 11.678 -14.673 -18.847 1.00 22.31 H new ATOM 432 N THR A 31 15.099 -8.291 -14.316 1.00 1.45 N ATOM 433 CA THR A 31 14.738 -7.595 -13.086 1.00 63.01 C ATOM 434 C THR A 31 14.998 -6.097 -13.207 1.00 15.42 C ATOM 435 O THR A 31 16.142 -5.664 -13.344 1.00 33.21 O ATOM 436 CB THR A 31 15.521 -8.145 -11.880 1.00 2.42 C ATOM 437 OG1 THR A 31 16.119 -9.402 -12.214 1.00 44.14 O ATOM 438 CG2 THR A 31 14.607 -8.317 -10.675 1.00 72.15 C ATOM 0 H THR A 31 16.093 -8.260 -14.542 1.00 1.45 H new ATOM 0 HA THR A 31 13.673 -7.765 -12.926 1.00 63.01 H new ATOM 0 HB THR A 31 16.302 -7.429 -11.626 1.00 2.42 H new ATOM 0 HG1 THR A 31 15.907 -10.060 -11.519 1.00 44.14 H new ATOM 0 HG21 THR A 31 15.182 -8.707 -9.835 1.00 72.15 H new ATOM 0 HG22 THR A 31 14.177 -7.353 -10.404 1.00 72.15 H new ATOM 0 HG23 THR A 31 13.807 -9.015 -10.922 1.00 72.15 H new ATOM 446 N CYS A 32 13.928 -5.310 -13.155 1.00 51.14 N ATOM 447 CA CYS A 32 14.040 -3.860 -13.256 1.00 42.44 C ATOM 448 C CYS A 32 15.284 -3.359 -12.532 1.00 4.22 C ATOM 449 O CYS A 32 15.680 -3.906 -11.504 1.00 32.41 O ATOM 450 CB CYS A 32 12.792 -3.190 -12.678 1.00 73.41 C ATOM 451 SG CYS A 32 11.262 -3.545 -13.599 1.00 14.43 S ATOM 0 H CYS A 32 12.974 -5.652 -13.043 1.00 51.14 H new ATOM 0 HA CYS A 32 14.127 -3.599 -14.311 1.00 42.44 H new ATOM 0 HB2 CYS A 32 12.665 -3.514 -11.645 1.00 73.41 H new ATOM 0 HB3 CYS A 32 12.949 -2.112 -12.657 1.00 73.41 H new ATOM 457 N GLY A 33 15.897 -2.310 -13.075 1.00 42.31 N ATOM 458 CA GLY A 33 17.089 -1.750 -12.468 1.00 53.54 C ATOM 459 C GLY A 33 17.242 -0.269 -12.745 1.00 4.52 C ATOM 460 O GLY A 33 16.493 0.318 -13.528 1.00 34.01 O ATOM 0 H GLY A 33 15.588 -1.839 -13.925 1.00 42.31 H new ATOM 0 HA2 GLY A 33 17.055 -1.913 -11.391 1.00 53.54 H new ATOM 0 HA3 GLY A 33 17.966 -2.279 -12.842 1.00 53.54 H new ATOM 464 N PRO A 34 18.229 0.361 -12.093 1.00 42.30 N ATOM 465 CA PRO A 34 18.499 1.794 -12.257 1.00 53.53 C ATOM 466 C PRO A 34 19.066 2.122 -13.634 1.00 40.52 C ATOM 467 O PRO A 34 19.499 1.233 -14.366 1.00 72.11 O ATOM 468 CB PRO A 34 19.534 2.086 -11.168 1.00 50.43 C ATOM 469 CG PRO A 34 20.209 0.780 -10.925 1.00 72.23 C ATOM 470 CD PRO A 34 19.159 -0.274 -11.144 1.00 63.02 C ATOM 0 HA PRO A 34 17.592 2.393 -12.173 1.00 53.53 H new ATOM 0 HB2 PRO A 34 20.246 2.845 -11.492 1.00 50.43 H new ATOM 0 HB3 PRO A 34 19.059 2.461 -10.261 1.00 50.43 H new ATOM 0 HG2 PRO A 34 21.049 0.642 -11.606 1.00 72.23 H new ATOM 0 HG3 PRO A 34 20.608 0.729 -9.912 1.00 72.23 H new ATOM 0 HD2 PRO A 34 19.588 -1.189 -11.553 1.00 63.02 H new ATOM 0 HD3 PRO A 34 18.661 -0.544 -10.213 1.00 63.02 H new