USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 223 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 13 LYS NZ :NH3+ -148:sc= -3.48! (180deg=-5.45!) USER MOD Single : A 15 MET CE :methyl 158:sc= -0.122 (180deg=-0.709) USER MOD Single : A 16 SER OG : rot -50:sc= 0.0959 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -25:sc= 1.04 USER MOD Single : A 23 TYR OH : rot 180:sc= -1.34 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -4.53! C(o=-4.5!,f=-12!) USER MOD Single : A 27 HIS : no HD1:sc= -2.66! C(o=-2.7!,f=-4.2!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.32 K(o=-1.3,f=-0.38) USER MOD Single : A 32 SER OG : rot 180:sc= -0.444 USER MOD Single : A 33 GLN : amide:sc= -1.33 K(o=-1.3,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 57 N TRP A 11 8.476 3.887 -0.186 1.00 15.00 N ATOM 58 CA TRP A 11 7.136 3.367 -0.419 1.00 15.00 C ATOM 59 C TRP A 11 7.041 2.732 -1.803 1.00 15.00 C ATOM 60 O TRP A 11 7.297 3.373 -2.819 1.00 15.00 O ATOM 61 CB TRP A 11 6.094 4.480 -0.252 1.00 15.00 C ATOM 62 CG TRP A 11 5.930 4.929 1.175 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.846 5.593 1.936 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.785 4.741 2.015 1.00 15.00 C ATOM 65 NE1 TRP A 11 6.346 5.833 3.187 1.00 15.00 N ATOM 66 CE2 TRP A 11 5.083 5.323 3.264 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.540 4.143 1.837 1.00 15.00 C ATOM 68 CZ2 TRP A 11 4.184 5.321 4.322 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.648 4.140 2.890 1.00 15.00 C ATOM 70 CH2 TRP A 11 2.973 4.727 4.118 1.00 15.00 C ATOM 0 HA TRP A 11 6.929 2.594 0.321 1.00 15.00 H new ATOM 0 HB2 TRP A 11 6.383 5.334 -0.864 1.00 15.00 H new ATOM 0 HB3 TRP A 11 5.133 4.129 -0.628 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.829 5.888 1.599 1.00 15.00 H new ATOM 0 HE1 TRP A 11 6.838 6.315 3.940 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.277 3.690 0.892 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 4.434 5.773 5.271 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.681 3.676 2.764 1.00 15.00 H new ATOM 0 HH2 TRP A 11 2.250 4.709 4.921 1.00 15.00 H new ATOM 81 N GLU A 12 6.636 1.475 -1.825 1.00 15.00 N ATOM 82 CA GLU A 12 6.609 0.670 -3.035 1.00 15.00 C ATOM 83 C GLU A 12 5.272 0.811 -3.745 1.00 15.00 C ATOM 84 O GLU A 12 4.216 0.873 -3.106 1.00 15.00 O ATOM 85 CB GLU A 12 6.799 -0.806 -2.675 1.00 15.00 C ATOM 86 CG GLU A 12 8.059 -1.113 -1.882 1.00 15.00 C ATOM 87 CD GLU A 12 9.315 -1.071 -2.722 1.00 15.00 C ATOM 88 OE1 GLU A 12 9.284 -1.558 -3.871 1.00 15.00 O ATOM 89 OE2 GLU A 12 10.349 -0.581 -2.222 1.00 15.00 O1- ATOM 0 H GLU A 12 6.313 0.978 -0.995 1.00 15.00 H new ATOM 0 HA GLU A 12 7.410 1.015 -3.688 1.00 15.00 H new ATOM 0 HB2 GLU A 12 5.935 -1.139 -2.100 1.00 15.00 H new ATOM 0 HB3 GLU A 12 6.814 -1.390 -3.595 1.00 15.00 H new ATOM 0 HG2 GLU A 12 8.151 -0.396 -1.066 1.00 15.00 H new ATOM 0 HG3 GLU A 12 7.965 -2.100 -1.430 1.00 15.00 H new ATOM 96 N LYS A 13 5.308 0.839 -5.063 1.00 15.00 N ATOM 97 CA LYS A 13 4.090 0.768 -5.837 1.00 15.00 C ATOM 98 C LYS A 13 3.751 -0.683 -6.142 1.00 15.00 C ATOM 99 O LYS A 13 4.274 -1.289 -7.074 1.00 15.00 O ATOM 100 CB LYS A 13 4.179 1.611 -7.109 1.00 15.00 C ATOM 101 CG LYS A 13 3.861 3.084 -6.883 1.00 15.00 C ATOM 102 CD LYS A 13 2.372 3.392 -7.055 1.00 15.00 C ATOM 103 CE LYS A 13 1.487 2.486 -6.212 1.00 15.00 C ATOM 104 NZ LYS A 13 1.829 2.555 -4.770 1.00 15.00 N1+ ATOM 0 H LYS A 13 6.163 0.910 -5.615 1.00 15.00 H new ATOM 0 HA LYS A 13 3.279 1.190 -5.243 1.00 15.00 H new ATOM 0 HB2 LYS A 13 5.183 1.523 -7.524 1.00 15.00 H new ATOM 0 HB3 LYS A 13 3.490 1.208 -7.852 1.00 15.00 H new ATOM 0 HG2 LYS A 13 4.175 3.371 -5.879 1.00 15.00 H new ATOM 0 HG3 LYS A 13 4.438 3.689 -7.583 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.186 4.431 -6.783 1.00 15.00 H new ATOM 0 HD3 LYS A 13 2.101 3.284 -8.105 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.443 2.769 -6.350 1.00 15.00 H new ATOM 0 HE3 LYS A 13 1.587 1.458 -6.559 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 1.648 1.632 -4.326 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.834 2.800 -4.663 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.245 3.282 -4.309 1.00 15.00 H new ATOM 118 N ARG A 14 2.906 -1.230 -5.288 1.00 15.00 N ATOM 119 CA ARG A 14 2.513 -2.625 -5.342 1.00 15.00 C ATOM 120 C ARG A 14 1.022 -2.711 -5.624 1.00 15.00 C ATOM 121 O ARG A 14 0.265 -1.809 -5.258 1.00 15.00 O ATOM 122 CB ARG A 14 2.866 -3.320 -4.023 1.00 15.00 C ATOM 123 CG ARG A 14 2.630 -4.823 -4.037 1.00 15.00 C ATOM 124 CD ARG A 14 3.271 -5.497 -2.835 1.00 15.00 C ATOM 125 NE ARG A 14 4.722 -5.312 -2.818 1.00 15.00 N ATOM 126 CZ ARG A 14 5.504 -5.620 -1.786 1.00 15.00 C ATOM 127 NH1 ARG A 14 4.982 -6.164 -0.691 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 6.808 -5.387 -1.850 1.00 15.00 N ATOM 0 H ARG A 14 2.468 -0.711 -4.527 1.00 15.00 H new ATOM 0 HA ARG A 14 3.052 -3.132 -6.142 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.914 -3.129 -3.792 1.00 15.00 H new ATOM 0 HB3 ARG A 14 2.276 -2.877 -3.221 1.00 15.00 H new ATOM 0 HG2 ARG A 14 1.559 -5.024 -4.040 1.00 15.00 H new ATOM 0 HG3 ARG A 14 3.037 -5.248 -4.954 1.00 15.00 H new ATOM 0 HD2 ARG A 14 2.842 -5.091 -1.919 1.00 15.00 H new ATOM 0 HD3 ARG A 14 3.041 -6.562 -2.850 1.00 15.00 H new ATOM 0 HE ARG A 14 5.163 -4.922 -3.651 1.00 15.00 H new ATOM 0 HH11 ARG A 14 3.980 -6.346 -0.640 1.00 15.00 H new ATOM 0 HH12 ARG A 14 5.584 -6.399 0.098 1.00 15.00 H new ATOM 0 HH21 ARG A 14 7.211 -4.972 -2.690 1.00 15.00 H new ATOM 0 HH22 ARG A 14 7.408 -5.623 -1.059 1.00 15.00 H new ATOM 142 N MET A 15 0.603 -3.777 -6.279 1.00 15.00 N ATOM 143 CA MET A 15 -0.780 -3.910 -6.689 1.00 15.00 C ATOM 144 C MET A 15 -1.597 -4.586 -5.595 1.00 15.00 C ATOM 145 O MET A 15 -1.177 -5.576 -4.999 1.00 15.00 O ATOM 146 CB MET A 15 -0.884 -4.718 -7.989 1.00 15.00 C ATOM 147 CG MET A 15 -0.339 -4.000 -9.219 1.00 15.00 C ATOM 148 SD MET A 15 1.461 -3.845 -9.223 1.00 15.00 S ATOM 149 CE MET A 15 1.956 -5.566 -9.298 1.00 15.00 C ATOM 0 H MET A 15 1.200 -4.562 -6.538 1.00 15.00 H new ATOM 0 HA MET A 15 -1.179 -2.911 -6.864 1.00 15.00 H new ATOM 0 HB2 MET A 15 -0.346 -5.658 -7.863 1.00 15.00 H new ATOM 0 HB3 MET A 15 -1.930 -4.970 -8.164 1.00 15.00 H new ATOM 0 HG2 MET A 15 -0.651 -4.539 -10.113 1.00 15.00 H new ATOM 0 HG3 MET A 15 -0.782 -3.006 -9.276 1.00 15.00 H new ATOM 0 HE1 MET A 15 2.970 -5.636 -9.692 1.00 15.00 H new ATOM 0 HE2 MET A 15 1.925 -5.997 -8.298 1.00 15.00 H new ATOM 0 HE3 MET A 15 1.275 -6.112 -9.950 1.00 15.00 H new ATOM 159 N SER A 16 -2.775 -4.037 -5.369 1.00 15.00 N ATOM 160 CA SER A 16 -3.670 -4.479 -4.321 1.00 15.00 C ATOM 161 C SER A 16 -4.573 -5.551 -4.867 1.00 15.00 C ATOM 162 O SER A 16 -5.208 -5.358 -5.907 1.00 15.00 O ATOM 163 CB SER A 16 -4.539 -3.323 -3.842 1.00 15.00 C ATOM 164 OG SER A 16 -3.771 -2.197 -3.495 1.00 15.00 O ATOM 0 H SER A 16 -3.141 -3.259 -5.918 1.00 15.00 H new ATOM 0 HA SER A 16 -3.076 -4.857 -3.489 1.00 15.00 H new ATOM 0 HB2 SER A 16 -5.247 -3.052 -4.626 1.00 15.00 H new ATOM 0 HB3 SER A 16 -5.125 -3.642 -2.980 1.00 15.00 H new ATOM 0 HG SER A 16 -3.050 -2.467 -2.889 1.00 15.00 H new ATOM 170 N ARG A 17 -4.717 -6.602 -4.079 1.00 15.00 N ATOM 171 CA ARG A 17 -5.187 -7.887 -4.555 1.00 15.00 C ATOM 172 C ARG A 17 -6.662 -7.880 -4.955 1.00 15.00 C ATOM 173 O ARG A 17 -6.982 -7.949 -6.139 1.00 15.00 O ATOM 174 CB ARG A 17 -4.941 -8.914 -3.450 1.00 15.00 C ATOM 175 CG ARG A 17 -5.264 -10.334 -3.852 1.00 15.00 C ATOM 176 CD ARG A 17 -4.765 -11.328 -2.824 1.00 15.00 C ATOM 177 NE ARG A 17 -5.015 -12.702 -3.239 1.00 15.00 N ATOM 178 CZ ARG A 17 -5.832 -13.533 -2.601 1.00 15.00 C ATOM 179 NH1 ARG A 17 -6.471 -13.134 -1.505 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -6.008 -14.762 -3.063 1.00 15.00 N ATOM 0 H ARG A 17 -4.508 -6.585 -3.081 1.00 15.00 H new ATOM 0 HA ARG A 17 -4.636 -8.139 -5.461 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -3.896 -8.862 -3.145 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -5.541 -8.648 -2.580 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -6.342 -10.443 -3.972 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -4.812 -10.551 -4.820 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -3.696 -11.184 -2.667 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -5.256 -11.141 -1.869 1.00 15.00 H new ATOM 0 HE ARG A 17 -4.534 -13.047 -4.070 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -6.335 -12.187 -1.151 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -7.097 -13.775 -1.018 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -5.518 -15.066 -3.904 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -6.634 -15.405 -2.578 1.00 15.00 H new ATOM 194 N SER A 18 -7.553 -7.769 -3.983 1.00 15.00 N ATOM 195 CA SER A 18 -8.975 -7.945 -4.242 1.00 15.00 C ATOM 196 C SER A 18 -9.579 -6.783 -5.034 1.00 15.00 C ATOM 197 O SER A 18 -10.391 -6.995 -5.930 1.00 15.00 O ATOM 198 CB SER A 18 -9.720 -8.122 -2.922 1.00 15.00 C ATOM 199 OG SER A 18 -9.069 -9.087 -2.112 1.00 15.00 O ATOM 0 H SER A 18 -7.320 -7.559 -3.012 1.00 15.00 H new ATOM 0 HA SER A 18 -9.085 -8.839 -4.856 1.00 15.00 H new ATOM 0 HB2 SER A 18 -9.770 -7.169 -2.395 1.00 15.00 H new ATOM 0 HB3 SER A 18 -10.747 -8.433 -3.115 1.00 15.00 H new ATOM 0 HG SER A 18 -9.557 -9.189 -1.268 1.00 15.00 H new ATOM 205 N SER A 19 -9.203 -5.561 -4.691 1.00 15.00 N ATOM 206 CA SER A 19 -9.843 -4.392 -5.281 1.00 15.00 C ATOM 207 C SER A 19 -9.137 -3.920 -6.559 1.00 15.00 C ATOM 208 O SER A 19 -9.696 -3.131 -7.322 1.00 15.00 O ATOM 209 CB SER A 19 -9.911 -3.260 -4.252 1.00 15.00 C ATOM 210 OG SER A 19 -10.721 -2.190 -4.710 1.00 15.00 O ATOM 0 H SER A 19 -8.467 -5.352 -4.016 1.00 15.00 H new ATOM 0 HA SER A 19 -10.854 -4.681 -5.569 1.00 15.00 H new ATOM 0 HB2 SER A 19 -10.310 -3.644 -3.313 1.00 15.00 H new ATOM 0 HB3 SER A 19 -8.905 -2.894 -4.045 1.00 15.00 H new ATOM 0 HG SER A 19 -10.741 -2.191 -5.690 1.00 15.00 H new ATOM 216 N GLY A 20 -7.916 -4.396 -6.792 1.00 15.00 N ATOM 217 CA GLY A 20 -7.157 -3.941 -7.949 1.00 15.00 C ATOM 218 C GLY A 20 -6.764 -2.477 -7.837 1.00 15.00 C ATOM 219 O GLY A 20 -7.134 -1.655 -8.676 1.00 15.00 O ATOM 0 H GLY A 20 -7.440 -5.083 -6.207 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -6.259 -4.550 -8.055 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -7.750 -4.088 -8.852 1.00 15.00 H new ATOM 223 N ARG A 21 -6.007 -2.151 -6.799 1.00 15.00 N ATOM 224 CA ARG A 21 -5.669 -0.745 -6.503 1.00 15.00 C ATOM 225 C ARG A 21 -4.161 -0.548 -6.412 1.00 15.00 C ATOM 226 O ARG A 21 -3.446 -1.445 -6.025 1.00 15.00 O ATOM 227 CB ARG A 21 -6.309 -0.282 -5.188 1.00 15.00 C ATOM 228 CG ARG A 21 -7.827 -0.258 -5.199 1.00 15.00 C ATOM 229 CD ARG A 21 -8.378 0.444 -3.965 1.00 15.00 C ATOM 230 NE ARG A 21 -9.800 0.168 -3.772 1.00 15.00 N ATOM 231 CZ ARG A 21 -10.558 0.730 -2.827 1.00 15.00 C ATOM 232 NH1 ARG A 21 -10.055 1.649 -2.015 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -11.828 0.366 -2.702 1.00 15.00 N ATOM 0 H ARG A 21 -5.612 -2.827 -6.145 1.00 15.00 H new ATOM 0 HA ARG A 21 -6.063 -0.147 -7.325 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -5.975 -0.939 -4.385 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -5.944 0.718 -4.954 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -8.178 0.251 -6.097 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -8.209 -1.278 -5.241 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -7.822 0.121 -3.085 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -8.226 1.519 -4.061 1.00 15.00 H new ATOM 0 HE ARG A 21 -10.244 -0.500 -4.402 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -9.080 1.933 -2.108 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -10.643 2.072 -1.297 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -12.220 -0.339 -3.326 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -12.412 0.792 -1.982 1.00 15.00 H new ATOM 247 N VAL A 22 -3.666 0.626 -6.744 1.00 15.00 N ATOM 248 CA VAL A 22 -2.237 0.877 -6.590 1.00 15.00 C ATOM 249 C VAL A 22 -1.939 1.428 -5.199 1.00 15.00 C ATOM 250 O VAL A 22 -1.939 2.638 -4.975 1.00 15.00 O ATOM 251 CB VAL A 22 -1.691 1.847 -7.661 1.00 15.00 C ATOM 252 CG1 VAL A 22 -1.452 1.112 -8.970 1.00 15.00 C ATOM 253 CG2 VAL A 22 -2.644 3.013 -7.879 1.00 15.00 C ATOM 0 H VAL A 22 -4.209 1.406 -7.113 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.733 -0.080 -6.722 1.00 15.00 H new ATOM 0 HB VAL A 22 -0.742 2.245 -7.302 1.00 15.00 H new ATOM 0 HG11 VAL A 22 -1.067 1.810 -9.714 1.00 15.00 H new ATOM 0 HG12 VAL A 22 -0.727 0.314 -8.812 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -2.390 0.685 -9.324 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -2.235 3.680 -8.638 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -3.611 2.635 -8.211 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -2.769 3.560 -6.945 1.00 15.00 H new ATOM 263 N TYR A 23 -1.675 0.526 -4.262 1.00 15.00 N ATOM 264 CA TYR A 23 -1.448 0.920 -2.883 1.00 15.00 C ATOM 265 C TYR A 23 0.047 1.108 -2.639 1.00 15.00 C ATOM 266 O TYR A 23 0.878 0.457 -3.279 1.00 15.00 O ATOM 267 CB TYR A 23 -2.043 -0.105 -1.908 1.00 15.00 C ATOM 268 CG TYR A 23 -1.221 -1.355 -1.646 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.100 -2.347 -2.603 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.592 -1.551 -0.420 1.00 15.00 C ATOM 271 CE1 TYR A 23 -0.380 -3.496 -2.358 1.00 15.00 C ATOM 272 CE2 TYR A 23 0.130 -2.700 -0.166 1.00 15.00 C ATOM 273 CZ TYR A 23 0.233 -3.670 -1.136 1.00 15.00 C ATOM 274 OH TYR A 23 0.949 -4.816 -0.880 1.00 15.00 O ATOM 0 H TYR A 23 -1.614 -0.478 -4.433 1.00 15.00 H new ATOM 0 HA TYR A 23 -1.954 1.869 -2.703 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.217 0.394 -0.955 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.017 -0.412 -2.290 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -1.580 -2.218 -3.562 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.670 -0.792 0.345 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.296 -4.257 -3.120 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.612 -2.837 0.791 1.00 15.00 H new ATOM 0 HH TYR A 23 1.316 -4.776 0.028 1.00 15.00 H new ATOM 284 N TYR A 24 0.390 2.011 -1.745 1.00 15.00 N ATOM 285 CA TYR A 24 1.775 2.247 -1.389 1.00 15.00 C ATOM 286 C TYR A 24 2.178 1.373 -0.196 1.00 15.00 C ATOM 287 O TYR A 24 1.730 1.594 0.928 1.00 15.00 O ATOM 288 CB TYR A 24 1.999 3.723 -1.054 1.00 15.00 C ATOM 289 CG TYR A 24 1.589 4.683 -2.153 1.00 15.00 C ATOM 290 CD1 TYR A 24 2.475 5.040 -3.164 1.00 15.00 C ATOM 291 CD2 TYR A 24 0.318 5.244 -2.171 1.00 15.00 C ATOM 292 CE1 TYR A 24 2.104 5.925 -4.158 1.00 15.00 C ATOM 293 CE2 TYR A 24 -0.060 6.130 -3.161 1.00 15.00 C ATOM 294 CZ TYR A 24 0.835 6.470 -4.150 1.00 15.00 C ATOM 295 OH TYR A 24 0.458 7.346 -5.143 1.00 15.00 O ATOM 0 H TYR A 24 -0.278 2.599 -1.247 1.00 15.00 H new ATOM 0 HA TYR A 24 2.397 1.983 -2.245 1.00 15.00 H new ATOM 0 HB2 TYR A 24 1.442 3.966 -0.149 1.00 15.00 H new ATOM 0 HB3 TYR A 24 3.055 3.876 -0.830 1.00 15.00 H new ATOM 0 HD1 TYR A 24 3.469 4.618 -3.172 1.00 15.00 H new ATOM 0 HD2 TYR A 24 -0.388 4.982 -1.396 1.00 15.00 H new ATOM 0 HE1 TYR A 24 2.803 6.189 -4.938 1.00 15.00 H new ATOM 0 HE2 TYR A 24 -1.053 6.554 -3.159 1.00 15.00 H new ATOM 0 HH TYR A 24 -0.466 7.636 -4.990 1.00 15.00 H new ATOM 305 N PHE A 25 3.002 0.365 -0.448 1.00 15.00 N ATOM 306 CA PHE A 25 3.482 -0.512 0.618 1.00 15.00 C ATOM 307 C PHE A 25 4.825 -0.012 1.148 1.00 15.00 C ATOM 308 O PHE A 25 5.798 0.061 0.413 1.00 15.00 O ATOM 309 CB PHE A 25 3.606 -1.966 0.118 1.00 15.00 C ATOM 310 CG PHE A 25 4.545 -2.806 0.946 1.00 15.00 C ATOM 311 CD1 PHE A 25 4.104 -3.499 2.067 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.889 -2.860 0.620 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.997 -4.219 2.842 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.775 -3.583 1.381 1.00 15.00 C ATOM 315 CZ PHE A 25 6.336 -4.257 2.492 1.00 15.00 C ATOM 0 H PHE A 25 3.353 0.133 -1.377 1.00 15.00 H new ATOM 0 HA PHE A 25 2.756 -0.494 1.431 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.619 -2.428 0.120 1.00 15.00 H new ATOM 0 HB3 PHE A 25 3.952 -1.959 -0.915 1.00 15.00 H new ATOM 0 HD1 PHE A 25 3.058 -3.476 2.335 1.00 15.00 H new ATOM 0 HD2 PHE A 25 6.247 -2.325 -0.247 1.00 15.00 H new ATOM 0 HE1 PHE A 25 4.650 -4.749 3.717 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.818 -3.621 1.104 1.00 15.00 H new ATOM 0 HZ PHE A 25 7.035 -4.818 3.094 1.00 15.00 H new ATOM 325 N ASN A 26 4.884 0.325 2.419 1.00 15.00 N ATOM 326 CA ASN A 26 6.127 0.794 3.016 1.00 15.00 C ATOM 327 C ASN A 26 6.737 -0.292 3.896 1.00 15.00 C ATOM 328 O ASN A 26 6.046 -0.886 4.715 1.00 15.00 O ATOM 329 CB ASN A 26 5.862 2.053 3.839 1.00 15.00 C ATOM 330 CG ASN A 26 7.065 2.486 4.636 1.00 15.00 C ATOM 331 OD1 ASN A 26 7.272 2.033 5.756 1.00 15.00 O ATOM 332 ND2 ASN A 26 7.863 3.372 4.066 1.00 15.00 N ATOM 0 H ASN A 26 4.092 0.285 3.061 1.00 15.00 H new ATOM 0 HA ASN A 26 6.834 1.030 2.220 1.00 15.00 H new ATOM 0 HB2 ASN A 26 5.561 2.862 3.173 1.00 15.00 H new ATOM 0 HB3 ASN A 26 5.028 1.871 4.517 1.00 15.00 H new ATOM 0 HD21 ASN A 26 8.690 3.706 4.561 1.00 15.00 H new ATOM 0 HD22 ASN A 26 7.652 3.722 3.131 1.00 15.00 H new ATOM 339 N HIS A 27 8.037 -0.545 3.744 1.00 15.00 N ATOM 340 CA HIS A 27 8.690 -1.591 4.537 1.00 15.00 C ATOM 341 C HIS A 27 9.632 -1.036 5.599 1.00 15.00 C ATOM 342 O HIS A 27 10.193 -1.801 6.379 1.00 15.00 O ATOM 343 CB HIS A 27 9.432 -2.618 3.665 1.00 15.00 C ATOM 344 CG HIS A 27 10.050 -2.079 2.414 1.00 15.00 C ATOM 345 ND1 HIS A 27 11.212 -1.341 2.383 1.00 15.00 N ATOM 346 CD2 HIS A 27 9.644 -2.195 1.135 1.00 15.00 C ATOM 347 CE1 HIS A 27 11.493 -1.021 1.133 1.00 15.00 C ATOM 348 NE2 HIS A 27 10.557 -1.526 0.353 1.00 15.00 N ATOM 0 H HIS A 27 8.650 -0.053 3.094 1.00 15.00 H new ATOM 0 HA HIS A 27 7.874 -2.101 5.049 1.00 15.00 H new ATOM 0 HB2 HIS A 27 10.216 -3.079 4.266 1.00 15.00 H new ATOM 0 HB3 HIS A 27 8.733 -3.408 3.392 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.764 -2.717 0.788 1.00 15.00 H new ATOM 0 HE1 HIS A 27 12.345 -0.444 0.805 1.00 15.00 H new ATOM 0 HE2 HIS A 27 10.517 -1.436 -0.662 1.00 15.00 H new ATOM 357 N ILE A 28 9.801 0.280 5.668 1.00 15.00 N ATOM 358 CA ILE A 28 10.607 0.842 6.747 1.00 15.00 C ATOM 359 C ILE A 28 9.801 0.808 8.041 1.00 15.00 C ATOM 360 O ILE A 28 10.313 0.438 9.096 1.00 15.00 O ATOM 361 CB ILE A 28 11.132 2.280 6.465 1.00 15.00 C ATOM 362 CG1 ILE A 28 9.993 3.291 6.297 1.00 15.00 C ATOM 363 CG2 ILE A 28 12.020 2.282 5.228 1.00 15.00 C ATOM 364 CD1 ILE A 28 10.462 4.729 6.239 1.00 15.00 C ATOM 0 H ILE A 28 9.407 0.958 5.015 1.00 15.00 H new ATOM 0 HA ILE A 28 11.499 0.222 6.833 1.00 15.00 H new ATOM 0 HB ILE A 28 11.715 2.588 7.333 1.00 15.00 H new ATOM 0 HG12 ILE A 28 9.445 3.059 5.384 1.00 15.00 H new ATOM 0 HG13 ILE A 28 9.294 3.179 7.126 1.00 15.00 H new ATOM 0 HG21 ILE A 28 12.381 3.293 5.041 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.869 1.617 5.388 1.00 15.00 H new ATOM 0 HG23 ILE A 28 11.446 1.937 4.368 1.00 15.00 H new ATOM 0 HD11 ILE A 28 9.602 5.388 6.119 1.00 15.00 H new ATOM 0 HD12 ILE A 28 10.985 4.979 7.162 1.00 15.00 H new ATOM 0 HD13 ILE A 28 11.138 4.857 5.393 1.00 15.00 H new ATOM 376 N THR A 29 8.536 1.202 7.949 1.00 15.00 N ATOM 377 CA THR A 29 7.589 1.035 9.040 1.00 15.00 C ATOM 378 C THR A 29 6.869 -0.317 8.922 1.00 15.00 C ATOM 379 O THR A 29 6.218 -0.767 9.867 1.00 15.00 O ATOM 380 CB THR A 29 6.559 2.187 9.048 1.00 15.00 C ATOM 381 OG1 THR A 29 7.239 3.440 8.883 1.00 15.00 O ATOM 382 CG2 THR A 29 5.768 2.212 10.350 1.00 15.00 C ATOM 0 H THR A 29 8.141 1.644 7.119 1.00 15.00 H new ATOM 0 HA THR A 29 8.142 1.058 9.979 1.00 15.00 H new ATOM 0 HB THR A 29 5.863 2.026 8.225 1.00 15.00 H new ATOM 0 HG1 THR A 29 6.585 4.170 8.886 1.00 15.00 H new ATOM 0 HG21 THR A 29 5.052 3.033 10.325 1.00 15.00 H new ATOM 0 HG22 THR A 29 5.235 1.269 10.470 1.00 15.00 H new ATOM 0 HG23 THR A 29 6.451 2.352 11.188 1.00 15.00 H new ATOM 390 N ASN A 30 6.991 -0.950 7.741 1.00 15.00 N ATOM 391 CA ASN A 30 6.324 -2.234 7.443 1.00 15.00 C ATOM 392 C ASN A 30 4.806 -2.026 7.343 1.00 15.00 C ATOM 393 O ASN A 30 4.015 -2.962 7.458 1.00 15.00 O ATOM 394 CB ASN A 30 6.663 -3.281 8.520 1.00 15.00 C ATOM 395 CG ASN A 30 6.195 -4.686 8.167 1.00 15.00 C ATOM 396 OD1 ASN A 30 5.793 -5.455 9.041 1.00 15.00 O ATOM 397 ND2 ASN A 30 6.270 -5.047 6.894 1.00 15.00 N ATOM 0 H ASN A 30 7.551 -0.589 6.969 1.00 15.00 H new ATOM 0 HA ASN A 30 6.687 -2.606 6.485 1.00 15.00 H new ATOM 0 HB2 ASN A 30 7.742 -3.294 8.676 1.00 15.00 H new ATOM 0 HB3 ASN A 30 6.208 -2.981 9.464 1.00 15.00 H new ATOM 0 HD21 ASN A 30 5.990 -5.987 6.613 1.00 15.00 H new ATOM 0 HD22 ASN A 30 6.608 -4.385 6.195 1.00 15.00 H new ATOM 404 N ALA A 31 4.412 -0.792 7.062 1.00 15.00 N ATOM 405 CA ALA A 31 3.006 -0.439 6.970 1.00 15.00 C ATOM 406 C ALA A 31 2.519 -0.495 5.526 1.00 15.00 C ATOM 407 O ALA A 31 3.094 0.135 4.638 1.00 15.00 O ATOM 408 CB ALA A 31 2.774 0.947 7.555 1.00 15.00 C ATOM 0 H ALA A 31 5.052 -0.016 6.893 1.00 15.00 H new ATOM 0 HA ALA A 31 2.434 -1.166 7.546 1.00 15.00 H new ATOM 0 HB1 ALA A 31 1.717 1.201 7.481 1.00 15.00 H new ATOM 0 HB2 ALA A 31 3.076 0.955 8.602 1.00 15.00 H new ATOM 0 HB3 ALA A 31 3.363 1.679 7.002 1.00 15.00 H new ATOM 414 N SER A 32 1.466 -1.262 5.297 1.00 15.00 N ATOM 415 CA SER A 32 0.859 -1.356 3.979 1.00 15.00 C ATOM 416 C SER A 32 -0.318 -0.390 3.868 1.00 15.00 C ATOM 417 O SER A 32 -1.350 -0.586 4.509 1.00 15.00 O ATOM 418 CB SER A 32 0.390 -2.789 3.722 1.00 15.00 C ATOM 419 OG SER A 32 1.472 -3.699 3.795 1.00 15.00 O ATOM 0 H SER A 32 1.012 -1.832 6.011 1.00 15.00 H new ATOM 0 HA SER A 32 1.603 -1.086 3.229 1.00 15.00 H new ATOM 0 HB2 SER A 32 -0.370 -3.063 4.454 1.00 15.00 H new ATOM 0 HB3 SER A 32 -0.077 -2.852 2.739 1.00 15.00 H new ATOM 0 HG SER A 32 1.147 -4.608 3.629 1.00 15.00 H new ATOM 425 N GLN A 33 -0.151 0.661 3.077 1.00 15.00 N ATOM 426 CA GLN A 33 -1.190 1.671 2.930 1.00 15.00 C ATOM 427 C GLN A 33 -1.766 1.674 1.529 1.00 15.00 C ATOM 428 O GLN A 33 -1.055 1.509 0.563 1.00 15.00 O ATOM 429 CB GLN A 33 -0.647 3.061 3.243 1.00 15.00 C ATOM 430 CG GLN A 33 -0.324 3.263 4.716 1.00 15.00 C ATOM 431 CD GLN A 33 -0.296 4.727 5.114 1.00 15.00 C ATOM 432 OE1 GLN A 33 0.036 5.599 4.315 1.00 15.00 O ATOM 433 NE2 GLN A 33 -0.656 5.006 6.356 1.00 15.00 N ATOM 0 H GLN A 33 0.691 0.836 2.529 1.00 15.00 H new ATOM 0 HA GLN A 33 -1.979 1.419 3.638 1.00 15.00 H new ATOM 0 HB2 GLN A 33 0.254 3.233 2.654 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -1.378 3.808 2.933 1.00 15.00 H new ATOM 0 HG2 GLN A 33 -1.065 2.740 5.321 1.00 15.00 H new ATOM 0 HG3 GLN A 33 0.644 2.812 4.937 1.00 15.00 H new ATOM 0 HE21 GLN A 33 -0.925 4.254 6.990 1.00 15.00 H new ATOM 0 HE22 GLN A 33 -0.664 5.973 6.679 1.00 15.00 H new ATOM 442 N TRP A 34 -3.061 1.862 1.446 1.00 15.00 N ATOM 443 CA TRP A 34 -3.753 2.060 0.180 1.00 15.00 C ATOM 444 C TRP A 34 -4.103 3.518 0.060 1.00 15.00 C ATOM 445 O TRP A 34 -4.258 4.074 -1.028 1.00 15.00 O ATOM 446 CB TRP A 34 -5.039 1.250 0.152 1.00 15.00 C ATOM 447 CG TRP A 34 -4.829 -0.224 0.118 1.00 15.00 C ATOM 448 CD1 TRP A 34 -3.824 -0.934 0.699 1.00 15.00 C ATOM 449 CD2 TRP A 34 -5.677 -1.171 -0.510 1.00 15.00 C ATOM 450 NE1 TRP A 34 -3.993 -2.266 0.452 1.00 15.00 N ATOM 451 CE2 TRP A 34 -5.132 -2.441 -0.275 1.00 15.00 C ATOM 452 CE3 TRP A 34 -6.847 -1.062 -1.245 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -5.725 -3.601 -0.747 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.444 -2.212 -1.716 1.00 15.00 C ATOM 455 CH2 TRP A 34 -6.882 -3.470 -1.460 1.00 15.00 C ATOM 0 H TRP A 34 -3.677 1.883 2.259 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.111 1.740 -0.641 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -5.633 1.501 1.031 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -5.622 1.543 -0.721 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -3.013 -0.507 1.271 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -3.368 -3.010 0.762 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.283 -0.094 -1.445 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -5.289 -4.571 -0.558 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.356 -2.142 -2.290 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -7.375 -4.355 -1.835 1.00 15.00 H new ATOM 466 N GLU A 35 -4.262 4.097 1.227 1.00 15.00 N ATOM 467 CA GLU A 35 -4.605 5.477 1.383 1.00 15.00 C ATOM 468 C GLU A 35 -3.320 6.299 1.283 1.00 15.00 C ATOM 469 O GLU A 35 -2.239 5.788 1.579 1.00 15.00 O ATOM 470 CB GLU A 35 -5.314 5.616 2.734 1.00 15.00 C ATOM 471 CG GLU A 35 -4.414 5.374 3.936 1.00 15.00 C ATOM 472 CD GLU A 35 -5.198 5.207 5.219 1.00 15.00 C ATOM 473 OE1 GLU A 35 -5.698 4.092 5.468 1.00 15.00 O1- ATOM 474 OE2 GLU A 35 -5.320 6.184 5.989 1.00 15.00 O ATOM 0 H GLU A 35 -4.152 3.602 2.112 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.280 5.844 0.610 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -5.739 6.617 2.808 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.146 4.913 2.769 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -3.812 4.482 3.762 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -3.722 6.209 4.042 1.00 15.00 H new ATOM 481 N ARG A 36 -3.426 7.553 0.871 1.00 15.00 N ATOM 482 CA ARG A 36 -2.242 8.323 0.506 1.00 15.00 C ATOM 483 C ARG A 36 -1.394 8.649 1.734 1.00 15.00 C ATOM 484 O ARG A 36 -1.859 9.293 2.671 1.00 15.00 O ATOM 485 CB ARG A 36 -2.640 9.598 -0.227 1.00 15.00 C ATOM 486 CG ARG A 36 -1.533 10.161 -1.106 1.00 15.00 C ATOM 487 CD ARG A 36 -1.950 11.464 -1.764 1.00 15.00 C ATOM 488 NE ARG A 36 -3.225 11.350 -2.469 1.00 15.00 N ATOM 489 CZ ARG A 36 -4.251 12.172 -2.264 1.00 15.00 C ATOM 490 NH1 ARG A 36 -4.160 13.135 -1.354 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -5.368 12.017 -2.955 1.00 15.00 N ATOM 0 H ARG A 36 -4.308 8.057 0.781 1.00 15.00 H new ATOM 0 HA ARG A 36 -1.637 7.712 -0.164 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.516 9.395 -0.844 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -2.932 10.352 0.504 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -0.639 10.326 -0.505 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -1.271 9.433 -1.873 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -2.026 12.243 -1.005 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -1.177 11.777 -2.466 1.00 15.00 H new ATOM 0 HE ARG A 36 -3.334 10.602 -3.154 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -3.303 13.245 -0.812 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -4.947 13.765 -1.197 1.00 15.00 H new ATOM 0 HH21 ARG A 36 -5.442 11.268 -3.644 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -6.156 12.646 -2.799 1.00 15.00 H new ATOM 505 N PRO A 37 -0.117 8.228 1.702 1.00 15.00 N ATOM 506 CA PRO A 37 0.792 8.278 2.858 1.00 15.00 C ATOM 507 C PRO A 37 1.003 9.680 3.433 1.00 15.00 C ATOM 508 O PRO A 37 1.272 9.833 4.626 1.00 15.00 O ATOM 509 CB PRO A 37 2.121 7.733 2.311 1.00 15.00 C ATOM 510 CG PRO A 37 1.996 7.787 0.827 1.00 15.00 C ATOM 511 CD PRO A 37 0.534 7.652 0.519 1.00 15.00 C ATOM 0 HA PRO A 37 0.375 7.706 3.687 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.963 8.334 2.656 1.00 15.00 H new ATOM 0 HB3 PRO A 37 2.297 6.713 2.653 1.00 15.00 H new ATOM 0 HG2 PRO A 37 2.390 8.726 0.438 1.00 15.00 H new ATOM 0 HG3 PRO A 37 2.567 6.985 0.360 1.00 15.00 H new ATOM 0 HD2 PRO A 37 0.264 8.189 -0.390 1.00 15.00 H new ATOM 0 HD3 PRO A 37 0.249 6.610 0.371 1.00 15.00 H new