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 -96:sc= 0.94 USER MOD Single : A 8 LYS NZ :NH3+ 150:sc= -0.189 (180deg=-0.701) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.448 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -58:sc= 0.0323 USER MOD Single : A 18 ASN : amide:sc= -0.268 X(o=-0.27,f=0) USER MOD Single : A 23 GLN : amide:sc= 0.311 X(o=0.31,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.0111 K(o=-0.011,f=-1.5!) 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 180:sc= -0.808 USER MOD ----------------------------------------------------------------- ATOM 30 N ASP A 3 11.096 4.513 -5.848 1.00 42.31 N ATOM 31 CA ASP A 3 11.541 3.580 -6.876 1.00 41.15 C ATOM 32 C ASP A 3 11.335 2.137 -6.425 1.00 53.45 C ATOM 33 O ASP A 3 12.286 1.371 -6.257 1.00 20.14 O ATOM 34 CB ASP A 3 13.015 3.818 -7.208 1.00 12.40 C ATOM 35 CG ASP A 3 13.909 3.700 -5.990 1.00 54.15 C ATOM 36 OD1 ASP A 3 14.512 2.622 -5.797 1.00 3.42 O ATOM 37 OD2 ASP A 3 14.008 4.685 -5.229 1.00 55.23 O ATOM 0 HA ASP A 3 10.943 3.751 -7.771 1.00 41.15 H new ATOM 0 HB2 ASP A 3 13.335 3.098 -7.961 1.00 12.40 H new ATOM 0 HB3 ASP A 3 13.130 4.810 -7.645 1.00 12.40 H new ATOM 41 N PRO A 4 10.066 1.754 -6.221 1.00 33.25 N ATOM 42 CA PRO A 4 9.706 0.401 -5.785 1.00 22.14 C ATOM 43 C PRO A 4 9.948 -0.640 -6.871 1.00 63.42 C ATOM 44 O PRO A 4 10.398 -1.752 -6.592 1.00 53.34 O ATOM 45 CB PRO A 4 8.211 0.515 -5.476 1.00 64.12 C ATOM 46 CG PRO A 4 7.734 1.648 -6.319 1.00 41.13 C ATOM 47 CD PRO A 4 8.884 2.614 -6.401 1.00 1.53 C ATOM 0 HA PRO A 4 10.306 0.072 -4.937 1.00 22.14 H new ATOM 0 HB2 PRO A 4 7.685 -0.408 -5.720 1.00 64.12 H new ATOM 0 HB3 PRO A 4 8.039 0.710 -4.417 1.00 64.12 H new ATOM 0 HG2 PRO A 4 7.444 1.302 -7.311 1.00 41.13 H new ATOM 0 HG3 PRO A 4 6.857 2.121 -5.877 1.00 41.13 H new ATOM 0 HD2 PRO A 4 8.906 3.132 -7.360 1.00 1.53 H new ATOM 0 HD3 PRO A 4 8.822 3.379 -5.627 1.00 1.53 H new ATOM 55 N THR A 5 9.648 -0.275 -8.113 1.00 44.42 N ATOM 56 CA THR A 5 9.832 -1.179 -9.243 1.00 21.45 C ATOM 57 C THR A 5 11.252 -1.731 -9.278 1.00 53.42 C ATOM 58 O THR A 5 11.491 -2.828 -9.786 1.00 52.31 O ATOM 59 CB THR A 5 9.534 -0.475 -10.581 1.00 53.32 C ATOM 60 OG1 THR A 5 9.415 -1.445 -11.627 1.00 4.44 O ATOM 61 CG2 THR A 5 10.634 0.519 -10.926 1.00 14.54 C ATOM 0 H THR A 5 9.276 0.641 -8.363 1.00 44.42 H new ATOM 0 HA THR A 5 9.128 -2.000 -9.109 1.00 21.45 H new ATOM 0 HB THR A 5 8.594 0.068 -10.480 1.00 53.32 H new ATOM 0 HG1 THR A 5 10.270 -1.523 -12.099 1.00 4.44 H new ATOM 0 HG21 THR A 5 10.402 1.004 -11.874 1.00 14.54 H new ATOM 0 HG22 THR A 5 10.703 1.272 -10.141 1.00 14.54 H new ATOM 0 HG23 THR A 5 11.586 -0.006 -11.010 1.00 14.54 H new ATOM 69 N CYS A 6 12.194 -0.966 -8.733 1.00 44.51 N ATOM 70 CA CYS A 6 13.591 -1.380 -8.701 1.00 64.53 C ATOM 71 C CYS A 6 13.727 -2.798 -8.153 1.00 15.12 C ATOM 72 O CYS A 6 13.289 -3.089 -7.040 1.00 44.24 O ATOM 73 CB CYS A 6 14.412 -0.411 -7.850 1.00 34.14 C ATOM 74 SG CYS A 6 16.185 -0.375 -8.265 1.00 74.54 S ATOM 0 H CYS A 6 12.014 -0.056 -8.308 1.00 44.51 H new ATOM 0 HA CYS A 6 13.971 -1.367 -9.723 1.00 64.53 H new ATOM 0 HB2 CYS A 6 14.003 0.593 -7.965 1.00 34.14 H new ATOM 0 HB3 CYS A 6 14.301 -0.683 -6.800 1.00 34.14 H new ATOM 79 N GLY A 7 14.338 -3.676 -8.941 1.00 60.01 N ATOM 80 CA GLY A 7 14.522 -5.053 -8.519 1.00 13.35 C ATOM 81 C GLY A 7 13.330 -5.927 -8.858 1.00 23.23 C ATOM 82 O GLY A 7 13.349 -7.134 -8.619 1.00 2.31 O ATOM 0 H GLY A 7 14.710 -3.459 -9.866 1.00 60.01 H new ATOM 0 HA2 GLY A 7 15.414 -5.460 -8.995 1.00 13.35 H new ATOM 0 HA3 GLY A 7 14.694 -5.080 -7.443 1.00 13.35 H new ATOM 86 N LYS A 8 12.290 -5.316 -9.415 1.00 45.44 N ATOM 87 CA LYS A 8 11.084 -6.047 -9.789 1.00 31.13 C ATOM 88 C LYS A 8 11.270 -6.759 -11.123 1.00 63.30 C ATOM 89 O LYS A 8 11.636 -6.155 -12.132 1.00 22.23 O ATOM 90 CB LYS A 8 9.890 -5.092 -9.871 1.00 40.05 C ATOM 91 CG LYS A 8 8.594 -5.772 -10.273 1.00 43.24 C ATOM 92 CD LYS A 8 8.095 -5.270 -11.617 1.00 24.25 C ATOM 93 CE LYS A 8 6.579 -5.151 -11.640 1.00 45.12 C ATOM 94 NZ LYS A 8 6.084 -4.180 -10.625 1.00 4.32 N ATOM 0 H LYS A 8 12.257 -4.317 -9.618 1.00 45.44 H new ATOM 0 HA LYS A 8 10.891 -6.797 -9.022 1.00 31.13 H new ATOM 0 HB2 LYS A 8 9.753 -4.611 -8.902 1.00 40.05 H new ATOM 0 HB3 LYS A 8 10.115 -4.304 -10.589 1.00 40.05 H new ATOM 0 HG2 LYS A 8 8.747 -6.850 -10.320 1.00 43.24 H new ATOM 0 HG3 LYS A 8 7.836 -5.591 -9.511 1.00 43.24 H new ATOM 0 HD2 LYS A 8 8.540 -4.299 -11.832 1.00 24.25 H new ATOM 0 HD3 LYS A 8 8.420 -5.951 -12.404 1.00 24.25 H new ATOM 0 HE2 LYS A 8 6.254 -4.837 -12.632 1.00 45.12 H new ATOM 0 HE3 LYS A 8 6.135 -6.129 -11.454 1.00 45.12 H new ATOM 0 HZ1 LYS A 8 5.203 -3.743 -10.964 1.00 4.32 H new ATOM 0 HZ2 LYS A 8 5.902 -4.676 -9.729 1.00 4.32 H new ATOM 0 HZ3 LYS A 8 6.801 -3.442 -10.472 1.00 4.32 H new ATOM 108 N PRO A 9 11.015 -8.076 -11.135 1.00 13.52 N ATOM 109 CA PRO A 9 11.145 -8.899 -12.340 1.00 2.41 C ATOM 110 C PRO A 9 10.073 -8.582 -13.377 1.00 61.32 C ATOM 111 O PRO A 9 8.923 -8.311 -13.032 1.00 25.21 O ATOM 112 CB PRO A 9 10.976 -10.327 -11.816 1.00 74.22 C ATOM 113 CG PRO A 9 10.171 -10.180 -10.570 1.00 1.52 C ATOM 114 CD PRO A 9 10.574 -8.862 -9.969 1.00 11.22 C ATOM 0 HA PRO A 9 12.093 -8.727 -12.850 1.00 2.41 H new ATOM 0 HB2 PRO A 9 10.467 -10.958 -12.544 1.00 74.22 H new ATOM 0 HB3 PRO A 9 11.941 -10.791 -11.612 1.00 74.22 H new ATOM 0 HG2 PRO A 9 9.104 -10.198 -10.791 1.00 1.52 H new ATOM 0 HG3 PRO A 9 10.368 -11.000 -9.879 1.00 1.52 H new ATOM 0 HD2 PRO A 9 9.741 -8.384 -9.454 1.00 11.22 H new ATOM 0 HD3 PRO A 9 11.374 -8.981 -9.239 1.00 11.22 H new ATOM 122 N CYS A 10 10.459 -8.617 -14.649 1.00 45.22 N ATOM 123 CA CYS A 10 9.531 -8.335 -15.737 1.00 24.21 C ATOM 124 C CYS A 10 10.135 -8.728 -17.082 1.00 43.45 C ATOM 125 O CYS A 10 11.314 -9.064 -17.170 1.00 34.13 O ATOM 126 CB CYS A 10 9.161 -6.849 -15.746 1.00 44.53 C ATOM 127 SG CYS A 10 10.592 -5.725 -15.668 1.00 72.03 S ATOM 0 H CYS A 10 11.408 -8.838 -14.951 1.00 45.22 H new ATOM 0 HA CYS A 10 8.630 -8.927 -15.576 1.00 24.21 H new ATOM 0 HB2 CYS A 10 8.592 -6.633 -16.650 1.00 44.53 H new ATOM 0 HB3 CYS A 10 8.505 -6.644 -14.900 1.00 44.53 H new ATOM 132 N ASN A 11 9.315 -8.683 -18.128 1.00 42.32 N ATOM 133 CA ASN A 11 9.768 -9.035 -19.469 1.00 2.43 C ATOM 134 C ASN A 11 9.471 -7.911 -20.456 1.00 4.32 C ATOM 135 O ASN A 11 9.825 -7.992 -21.632 1.00 4.11 O ATOM 136 CB ASN A 11 9.095 -10.328 -19.934 1.00 71.11 C ATOM 137 CG ASN A 11 10.083 -11.464 -20.112 1.00 75.42 C ATOM 138 OD1 ASN A 11 10.064 -12.443 -19.366 1.00 52.41 O ATOM 139 ND2 ASN A 11 10.956 -11.338 -21.105 1.00 64.12 N ATOM 0 H ASN A 11 8.335 -8.407 -18.073 1.00 42.32 H new ATOM 0 HA ASN A 11 10.847 -9.187 -19.433 1.00 2.43 H new ATOM 0 HB2 ASN A 11 8.336 -10.621 -19.208 1.00 71.11 H new ATOM 0 HB3 ASN A 11 8.580 -10.147 -20.878 1.00 71.11 H new ATOM 0 HD21 ASN A 11 11.646 -12.070 -21.273 1.00 64.12 H new ATOM 0 HD22 ASN A 11 10.936 -10.509 -21.699 1.00 64.12 H new ATOM 146 N THR A 12 8.818 -6.860 -19.969 1.00 72.03 N ATOM 147 CA THR A 12 8.471 -5.719 -20.807 1.00 72.22 C ATOM 148 C THR A 12 8.840 -4.406 -20.127 1.00 61.50 C ATOM 149 O THR A 12 9.081 -4.367 -18.920 1.00 1.20 O ATOM 150 CB THR A 12 6.969 -5.704 -21.145 1.00 42.43 C ATOM 151 OG1 THR A 12 6.579 -4.403 -21.592 1.00 35.32 O ATOM 152 CG2 THR A 12 6.139 -6.101 -19.934 1.00 5.14 C ATOM 0 H THR A 12 8.519 -6.776 -18.998 1.00 72.03 H new ATOM 0 HA THR A 12 9.041 -5.821 -21.730 1.00 72.22 H new ATOM 0 HB THR A 12 6.791 -6.427 -21.941 1.00 42.43 H new ATOM 0 HG1 THR A 12 5.623 -4.404 -21.806 1.00 35.32 H new ATOM 0 HG21 THR A 12 5.081 -6.083 -20.196 1.00 5.14 H new ATOM 0 HG22 THR A 12 6.417 -7.106 -19.616 1.00 5.14 H new ATOM 0 HG23 THR A 12 6.323 -5.399 -19.121 1.00 5.14 H new ATOM 160 N MET A 13 8.882 -3.331 -20.909 1.00 63.03 N ATOM 161 CA MET A 13 9.220 -2.016 -20.380 1.00 74.21 C ATOM 162 C MET A 13 7.991 -1.337 -19.784 1.00 31.31 C ATOM 163 O MET A 13 7.928 -0.111 -19.697 1.00 11.24 O ATOM 164 CB MET A 13 9.818 -1.137 -21.480 1.00 4.21 C ATOM 165 CG MET A 13 10.914 -1.826 -22.279 1.00 4.34 C ATOM 166 SD MET A 13 12.275 -0.717 -22.690 1.00 23.11 S ATOM 167 CE MET A 13 13.436 -1.865 -23.426 1.00 74.12 C ATOM 0 H MET A 13 8.686 -3.346 -21.910 1.00 63.03 H new ATOM 0 HA MET A 13 9.959 -2.150 -19.590 1.00 74.21 H new ATOM 0 HB2 MET A 13 9.024 -0.828 -22.159 1.00 4.21 H new ATOM 0 HB3 MET A 13 10.223 -0.231 -21.030 1.00 4.21 H new ATOM 0 HG2 MET A 13 11.299 -2.671 -21.708 1.00 4.34 H new ATOM 0 HG3 MET A 13 10.489 -2.230 -23.198 1.00 4.34 H new ATOM 0 HE1 MET A 13 14.334 -1.328 -23.733 1.00 74.12 H new ATOM 0 HE2 MET A 13 13.702 -2.630 -22.697 1.00 74.12 H new ATOM 0 HE3 MET A 13 12.980 -2.336 -24.297 1.00 74.12 H new ATOM 177 N ASP A 14 7.017 -2.142 -19.376 1.00 14.42 N ATOM 178 CA ASP A 14 5.789 -1.620 -18.787 1.00 11.15 C ATOM 179 C ASP A 14 5.757 -1.871 -17.283 1.00 0.20 C ATOM 180 O ASP A 14 5.020 -1.211 -16.549 1.00 32.41 O ATOM 181 CB ASP A 14 4.567 -2.260 -19.449 1.00 73.34 C ATOM 182 CG ASP A 14 3.336 -1.379 -19.367 1.00 24.00 C ATOM 183 OD1 ASP A 14 2.675 -1.185 -20.410 1.00 14.12 O ATOM 184 OD2 ASP A 14 3.033 -0.884 -18.262 1.00 41.01 O ATOM 0 H ASP A 14 7.054 -3.159 -19.442 1.00 14.42 H new ATOM 0 HA ASP A 14 5.763 -0.544 -18.958 1.00 11.15 H new ATOM 0 HB2 ASP A 14 4.792 -2.469 -20.495 1.00 73.34 H new ATOM 0 HB3 ASP A 14 4.358 -3.217 -18.971 1.00 73.34 H new ATOM 189 N ASP A 15 6.558 -2.829 -16.832 1.00 34.25 N ATOM 190 CA ASP A 15 6.623 -3.167 -15.414 1.00 2.32 C ATOM 191 C ASP A 15 7.702 -2.352 -14.709 1.00 12.51 C ATOM 192 O ASP A 15 8.131 -2.692 -13.606 1.00 34.13 O ATOM 193 CB ASP A 15 6.897 -4.661 -15.237 1.00 64.15 C ATOM 194 CG ASP A 15 5.636 -5.452 -14.954 1.00 45.33 C ATOM 195 OD1 ASP A 15 5.727 -6.492 -14.269 1.00 41.34 O ATOM 196 OD2 ASP A 15 4.555 -5.031 -15.416 1.00 23.11 O ATOM 0 H ASP A 15 7.172 -3.386 -17.427 1.00 34.25 H new ATOM 0 HA ASP A 15 5.660 -2.926 -14.964 1.00 2.32 H new ATOM 0 HB2 ASP A 15 7.371 -5.049 -16.138 1.00 64.15 H new ATOM 0 HB3 ASP A 15 7.603 -4.803 -14.419 1.00 64.15 H new ATOM 201 N CYS A 16 8.138 -1.275 -15.354 1.00 72.12 N ATOM 202 CA CYS A 16 9.169 -0.411 -14.789 1.00 45.35 C ATOM 203 C CYS A 16 8.942 1.042 -15.194 1.00 2.35 C ATOM 204 O CYS A 16 9.840 1.876 -15.083 1.00 65.34 O ATOM 205 CB CYS A 16 10.554 -0.869 -15.248 1.00 20.30 C ATOM 206 SG CYS A 16 11.722 -1.185 -13.886 1.00 72.12 S ATOM 0 H CYS A 16 7.794 -0.980 -16.268 1.00 72.12 H new ATOM 0 HA CYS A 16 9.112 -0.480 -13.703 1.00 45.35 H new ATOM 0 HB2 CYS A 16 10.447 -1.779 -15.839 1.00 20.30 H new ATOM 0 HB3 CYS A 16 10.977 -0.110 -15.906 1.00 20.30 H new ATOM 212 N SER A 17 7.732 1.339 -15.661 1.00 25.10 N ATOM 213 CA SER A 17 7.387 2.690 -16.085 1.00 31.14 C ATOM 214 C SER A 17 6.828 3.500 -14.918 1.00 21.30 C ATOM 215 O SER A 17 5.820 4.191 -15.054 1.00 10.12 O ATOM 216 CB SER A 17 6.367 2.645 -17.223 1.00 32.15 C ATOM 217 OG SER A 17 6.328 3.876 -17.924 1.00 63.32 O ATOM 0 H SER A 17 6.975 0.661 -15.755 1.00 25.10 H new ATOM 0 HA SER A 17 8.296 3.176 -16.440 1.00 31.14 H new ATOM 0 HB2 SER A 17 6.621 1.839 -17.911 1.00 32.15 H new ATOM 0 HB3 SER A 17 5.379 2.421 -16.821 1.00 32.15 H new ATOM 0 HG SER A 17 6.102 4.599 -17.303 1.00 63.32 H new ATOM 223 N ASN A 18 7.492 3.408 -13.771 1.00 62.54 N ATOM 224 CA ASN A 18 7.064 4.130 -12.579 1.00 25.01 C ATOM 225 C ASN A 18 8.264 4.570 -11.748 1.00 62.31 C ATOM 226 O ASN A 18 8.393 5.742 -11.395 1.00 21.33 O ATOM 227 CB ASN A 18 6.136 3.255 -11.733 1.00 31.13 C ATOM 228 CG ASN A 18 5.350 4.060 -10.718 1.00 12.22 C ATOM 229 OD1 ASN A 18 4.166 4.339 -10.911 1.00 42.14 O ATOM 230 ND2 ASN A 18 6.005 4.439 -9.626 1.00 53.02 N ATOM 0 H ASN A 18 8.329 2.840 -13.642 1.00 62.54 H new ATOM 0 HA ASN A 18 6.522 5.020 -12.899 1.00 25.01 H new ATOM 0 HB2 ASN A 18 5.444 2.726 -12.388 1.00 31.13 H new ATOM 0 HB3 ASN A 18 6.726 2.499 -11.215 1.00 31.13 H new ATOM 0 HD21 ASN A 18 5.527 4.983 -8.908 1.00 53.02 H new ATOM 0 HD22 ASN A 18 6.986 4.186 -9.506 1.00 53.02 H new ATOM 237 N GLY A 19 9.144 3.622 -11.439 1.00 21.51 N ATOM 238 CA GLY A 19 10.323 3.931 -10.652 1.00 42.11 C ATOM 239 C GLY A 19 11.093 5.116 -11.202 1.00 3.30 C ATOM 240 O GLY A 19 11.546 5.091 -12.347 1.00 33.11 O ATOM 0 H GLY A 19 9.061 2.645 -11.720 1.00 21.51 H new ATOM 0 HA2 GLY A 19 10.026 4.140 -9.624 1.00 42.11 H new ATOM 0 HA3 GLY A 19 10.976 3.059 -10.624 1.00 42.11 H new ATOM 244 N TRP A 20 11.239 6.154 -10.387 1.00 61.32 N ATOM 245 CA TRP A 20 11.958 7.353 -10.802 1.00 31.41 C ATOM 246 C TRP A 20 13.391 7.019 -11.200 1.00 62.42 C ATOM 247 O TRP A 20 13.883 7.481 -12.230 1.00 40.52 O ATOM 248 CB TRP A 20 11.958 8.388 -9.674 1.00 53.31 C ATOM 249 CG TRP A 20 12.500 7.856 -8.381 1.00 34.13 C ATOM 250 CD1 TRP A 20 11.817 7.141 -7.438 1.00 61.53 C ATOM 251 CD2 TRP A 20 13.837 8.001 -7.889 1.00 1.13 C ATOM 252 NE1 TRP A 20 12.650 6.832 -6.390 1.00 71.24 N ATOM 253 CE2 TRP A 20 13.894 7.348 -6.642 1.00 64.24 C ATOM 254 CE3 TRP A 20 14.990 8.617 -8.380 1.00 60.44 C ATOM 255 CZ2 TRP A 20 15.060 7.295 -5.883 1.00 33.13 C ATOM 256 CZ3 TRP A 20 16.146 8.564 -7.625 1.00 61.44 C ATOM 257 CH2 TRP A 20 16.175 7.906 -6.388 1.00 45.02 C ATOM 0 H TRP A 20 10.870 6.190 -9.437 1.00 61.32 H new ATOM 0 HA TRP A 20 11.448 7.770 -11.670 1.00 31.41 H new ATOM 0 HB2 TRP A 20 12.550 9.250 -9.981 1.00 53.31 H new ATOM 0 HB3 TRP A 20 10.939 8.742 -9.515 1.00 53.31 H new ATOM 0 HD1 TRP A 20 10.776 6.860 -7.506 1.00 61.53 H new ATOM 0 HE1 TRP A 20 12.385 6.304 -5.559 1.00 71.24 H new ATOM 0 HE3 TRP A 20 14.978 9.126 -9.333 1.00 60.44 H new ATOM 0 HZ2 TRP A 20 15.083 6.789 -4.929 1.00 33.13 H new ATOM 0 HZ3 TRP A 20 17.043 9.038 -7.995 1.00 61.44 H new ATOM 0 HH2 TRP A 20 17.095 7.881 -5.823 1.00 45.02 H new ATOM 268 N PHE A 21 14.058 6.215 -10.378 1.00 4.51 N ATOM 269 CA PHE A 21 15.435 5.820 -10.646 1.00 44.33 C ATOM 270 C PHE A 21 15.482 4.585 -11.542 1.00 41.33 C ATOM 271 O PHE A 21 15.992 4.634 -12.662 1.00 75.44 O ATOM 272 CB PHE A 21 16.172 5.541 -9.335 1.00 60.14 C ATOM 273 CG PHE A 21 17.650 5.799 -9.411 1.00 64.01 C ATOM 274 CD1 PHE A 21 18.557 4.763 -9.253 1.00 14.44 C ATOM 275 CD2 PHE A 21 18.133 7.077 -9.641 1.00 3.13 C ATOM 276 CE1 PHE A 21 19.916 4.998 -9.322 1.00 42.04 C ATOM 277 CE2 PHE A 21 19.492 7.318 -9.713 1.00 53.11 C ATOM 278 CZ PHE A 21 20.385 6.276 -9.552 1.00 25.53 C ATOM 0 H PHE A 21 13.667 5.825 -9.521 1.00 4.51 H new ATOM 0 HA PHE A 21 15.928 6.642 -11.164 1.00 44.33 H new ATOM 0 HB2 PHE A 21 15.743 6.161 -8.548 1.00 60.14 H new ATOM 0 HB3 PHE A 21 16.007 4.502 -9.049 1.00 60.14 H new ATOM 0 HD1 PHE A 21 18.197 3.761 -9.074 1.00 14.44 H new ATOM 0 HD2 PHE A 21 17.439 7.895 -9.766 1.00 3.13 H new ATOM 0 HE1 PHE A 21 20.612 4.182 -9.196 1.00 42.04 H new ATOM 0 HE2 PHE A 21 19.855 8.319 -9.895 1.00 53.11 H new ATOM 0 HZ PHE A 21 21.448 6.461 -9.606 1.00 25.53 H new ATOM 288 N CYS A 22 14.947 3.477 -11.041 1.00 14.21 N ATOM 289 CA CYS A 22 14.928 2.229 -11.792 1.00 51.43 C ATOM 290 C CYS A 22 13.737 2.185 -12.745 1.00 71.15 C ATOM 291 O CYS A 22 12.836 1.360 -12.590 1.00 21.11 O ATOM 292 CB CYS A 22 14.874 1.034 -10.836 1.00 41.04 C ATOM 293 SG CYS A 22 16.243 0.980 -9.636 1.00 11.33 S ATOM 0 H CYS A 22 14.520 3.419 -10.116 1.00 14.21 H new ATOM 0 HA CYS A 22 15.844 2.175 -12.380 1.00 51.43 H new ATOM 0 HB2 CYS A 22 13.929 1.059 -10.293 1.00 41.04 H new ATOM 0 HB3 CYS A 22 14.881 0.114 -11.421 1.00 41.04 H new ATOM 299 N GLN A 23 13.741 3.077 -13.730 1.00 32.22 N ATOM 300 CA GLN A 23 12.662 3.142 -14.707 1.00 14.34 C ATOM 301 C GLN A 23 12.976 2.278 -15.924 1.00 12.03 C ATOM 302 O GLN A 23 12.615 2.619 -17.050 1.00 32.24 O ATOM 303 CB GLN A 23 12.423 4.589 -15.141 1.00 71.23 C ATOM 304 CG GLN A 23 10.984 4.878 -15.532 1.00 5.23 C ATOM 305 CD GLN A 23 10.649 6.356 -15.483 1.00 20.30 C ATOM 306 OE1 GLN A 23 10.733 7.057 -16.492 1.00 44.31 O ATOM 307 NE2 GLN A 23 10.269 6.839 -14.307 1.00 11.51 N ATOM 0 H GLN A 23 14.480 3.765 -13.872 1.00 32.22 H new ATOM 0 HA GLN A 23 11.757 2.758 -14.236 1.00 14.34 H new ATOM 0 HB2 GLN A 23 12.710 5.255 -14.328 1.00 71.23 H new ATOM 0 HB3 GLN A 23 13.073 4.818 -15.985 1.00 71.23 H new ATOM 0 HG2 GLN A 23 10.803 4.502 -16.539 1.00 5.23 H new ATOM 0 HG3 GLN A 23 10.315 4.336 -14.864 1.00 5.23 H new ATOM 0 HE21 GLN A 23 10.213 6.222 -13.496 1.00 11.51 H new ATOM 0 HE22 GLN A 23 10.033 7.827 -14.214 1.00 11.51 H new ATOM 316 N ALA A 24 13.655 1.159 -15.691 1.00 15.45 N ATOM 317 CA ALA A 24 14.016 0.246 -16.767 1.00 34.43 C ATOM 318 C ALA A 24 13.858 -1.207 -16.331 1.00 22.41 C ATOM 319 O ALA A 24 14.410 -1.625 -15.314 1.00 34.04 O ATOM 320 CB ALA A 24 15.444 0.510 -17.223 1.00 44.24 C ATOM 0 H ALA A 24 13.966 0.864 -14.766 1.00 15.45 H new ATOM 0 HA ALA A 24 13.339 0.422 -17.603 1.00 34.43 H new ATOM 0 HB1 ALA A 24 15.702 -0.179 -18.027 1.00 44.24 H new ATOM 0 HB2 ALA A 24 15.527 1.536 -17.582 1.00 44.24 H new ATOM 0 HB3 ALA A 24 16.126 0.362 -16.386 1.00 44.24 H new ATOM 326 N CYS A 25 13.100 -1.973 -17.109 1.00 13.52 N ATOM 327 CA CYS A 25 12.867 -3.379 -16.803 1.00 71.44 C ATOM 328 C CYS A 25 14.185 -4.147 -16.737 1.00 50.53 C ATOM 329 O CYS A 25 14.254 -5.232 -16.160 1.00 23.32 O ATOM 330 CB CYS A 25 11.952 -4.007 -17.857 1.00 21.53 C ATOM 331 SG CYS A 25 11.479 -5.729 -17.499 1.00 5.44 S ATOM 0 H CYS A 25 12.637 -1.643 -17.956 1.00 13.52 H new ATOM 0 HA CYS A 25 12.382 -3.437 -15.828 1.00 71.44 H new ATOM 0 HB2 CYS A 25 11.048 -3.404 -17.944 1.00 21.53 H new ATOM 0 HB3 CYS A 25 12.453 -3.973 -18.825 1.00 21.53 H new ATOM 337 N TRP A 26 15.226 -3.574 -17.329 1.00 2.30 N ATOM 338 CA TRP A 26 16.543 -4.204 -17.337 1.00 11.52 C ATOM 339 C TRP A 26 16.477 -5.593 -17.962 1.00 3.24 C ATOM 340 O TRP A 26 16.171 -6.574 -17.286 1.00 53.12 O ATOM 341 CB TRP A 26 17.093 -4.298 -15.914 1.00 55.21 C ATOM 342 CG TRP A 26 17.938 -3.122 -15.525 1.00 54.23 C ATOM 343 CD1 TRP A 26 17.583 -1.805 -15.577 1.00 34.54 C ATOM 344 CD2 TRP A 26 19.280 -3.158 -15.029 1.00 74.24 C ATOM 345 NE1 TRP A 26 18.623 -1.019 -15.142 1.00 31.31 N ATOM 346 CE2 TRP A 26 19.677 -1.826 -14.799 1.00 11.34 C ATOM 347 CE3 TRP A 26 20.187 -4.186 -14.753 1.00 0.35 C ATOM 348 CZ2 TRP A 26 20.937 -1.498 -14.308 1.00 70.54 C ATOM 349 CZ3 TRP A 26 21.437 -3.859 -14.268 1.00 74.14 C ATOM 350 CH2 TRP A 26 21.805 -2.524 -14.049 1.00 1.23 C ATOM 0 H TRP A 26 15.185 -2.675 -17.810 1.00 2.30 H new ATOM 0 HA TRP A 26 17.211 -3.587 -17.938 1.00 11.52 H new ATOM 0 HB2 TRP A 26 16.261 -4.385 -15.215 1.00 55.21 H new ATOM 0 HB3 TRP A 26 17.685 -5.209 -15.820 1.00 55.21 H new ATOM 0 HD1 TRP A 26 16.625 -1.435 -15.911 1.00 34.54 H new ATOM 0 HE1 TRP A 26 18.612 -0.001 -15.084 1.00 31.31 H new ATOM 0 HE3 TRP A 26 19.914 -5.218 -14.917 1.00 0.35 H new ATOM 0 HZ2 TRP A 26 21.220 -0.470 -14.137 1.00 70.54 H new ATOM 0 HZ3 TRP A 26 22.145 -4.646 -14.053 1.00 74.14 H new ATOM 0 HH2 TRP A 26 22.791 -2.301 -13.669 1.00 1.23 H new ATOM 361 N ASN A 27 16.768 -5.669 -19.256 1.00 2.43 N ATOM 362 CA ASN A 27 16.741 -6.939 -19.973 1.00 70.23 C ATOM 363 C ASN A 27 17.989 -7.762 -19.666 1.00 1.30 C ATOM 364 O ASN A 27 18.116 -8.904 -20.109 1.00 21.12 O ATOM 365 CB ASN A 27 16.635 -6.696 -21.479 1.00 43.44 C ATOM 366 CG ASN A 27 15.263 -6.193 -21.889 1.00 53.15 C ATOM 367 OD1 ASN A 27 14.298 -6.305 -21.133 1.00 54.44 O ATOM 368 ND2 ASN A 27 15.173 -5.637 -23.092 1.00 15.05 N ATOM 0 H ASN A 27 17.025 -4.866 -19.830 1.00 2.43 H new ATOM 0 HA ASN A 27 15.867 -7.498 -19.640 1.00 70.23 H new ATOM 0 HB2 ASN A 27 17.390 -5.970 -21.781 1.00 43.44 H new ATOM 0 HB3 ASN A 27 16.853 -7.623 -22.010 1.00 43.44 H new ATOM 0 HD21 ASN A 27 14.276 -5.281 -23.424 1.00 15.05 H new ATOM 0 HD22 ASN A 27 16.000 -5.566 -23.684 1.00 15.05 H new ATOM 375 N SER A 28 18.906 -7.175 -18.903 1.00 43.23 N ATOM 376 CA SER A 28 20.146 -7.853 -18.540 1.00 2.45 C ATOM 377 C SER A 28 19.860 -9.080 -17.679 1.00 62.44 C ATOM 378 O SER A 28 20.543 -10.098 -17.786 1.00 43.01 O ATOM 379 CB SER A 28 21.073 -6.895 -17.791 1.00 21.41 C ATOM 380 OG SER A 28 22.370 -7.448 -17.649 1.00 5.21 O ATOM 0 H SER A 28 18.814 -6.232 -18.524 1.00 43.23 H new ATOM 0 HA SER A 28 20.637 -8.180 -19.457 1.00 2.45 H new ATOM 0 HB2 SER A 28 21.134 -5.949 -18.328 1.00 21.41 H new ATOM 0 HB3 SER A 28 20.658 -6.677 -16.807 1.00 21.41 H new ATOM 0 HG SER A 28 22.944 -6.816 -17.168 1.00 5.21 H new ATOM 386 N ARG A 29 18.848 -8.973 -16.826 1.00 13.44 N ATOM 387 CA ARG A 29 18.473 -10.073 -15.945 1.00 43.11 C ATOM 388 C ARG A 29 16.960 -10.117 -15.744 1.00 73.33 C ATOM 389 O ARG A 29 16.461 -10.794 -14.843 1.00 64.41 O ATOM 390 CB ARG A 29 19.173 -9.934 -14.592 1.00 54.24 C ATOM 391 CG ARG A 29 19.087 -8.536 -14.002 1.00 41.23 C ATOM 392 CD ARG A 29 20.068 -8.354 -12.855 1.00 61.44 C ATOM 393 NE ARG A 29 19.768 -7.165 -12.062 1.00 53.11 N ATOM 394 CZ ARG A 29 20.412 -6.845 -10.944 1.00 21.10 C ATOM 395 NH1 ARG A 29 21.389 -7.621 -10.493 1.00 3.35 N ATOM 396 NH2 ARG A 29 20.081 -5.747 -10.277 1.00 63.21 N ATOM 0 H ARG A 29 18.273 -8.137 -16.726 1.00 13.44 H new ATOM 0 HA ARG A 29 18.788 -11.005 -16.415 1.00 43.11 H new ATOM 0 HB2 ARG A 29 18.733 -10.643 -13.890 1.00 54.24 H new ATOM 0 HB3 ARG A 29 20.222 -10.207 -14.706 1.00 54.24 H new ATOM 0 HG2 ARG A 29 19.293 -7.799 -14.778 1.00 41.23 H new ATOM 0 HG3 ARG A 29 18.073 -8.351 -13.648 1.00 41.23 H new ATOM 0 HD2 ARG A 29 20.042 -9.234 -12.213 1.00 61.44 H new ATOM 0 HD3 ARG A 29 21.080 -8.279 -13.252 1.00 61.44 H new ATOM 0 HE ARG A 29 19.024 -6.546 -12.384 1.00 53.11 H new ATOM 0 HH11 ARG A 29 21.647 -8.465 -11.004 1.00 3.35 H new ATOM 0 HH12 ARG A 29 21.882 -7.374 -9.635 1.00 3.35 H new ATOM 0 HH21 ARG A 29 19.332 -5.147 -10.622 1.00 63.21 H new ATOM 0 HH22 ARG A 29 20.576 -5.503 -9.419 1.00 63.21 H new ATOM 410 N LYS A 30 16.235 -9.391 -16.586 1.00 25.24 N ATOM 411 CA LYS A 30 14.780 -9.346 -16.502 1.00 30.23 C ATOM 412 C LYS A 30 14.330 -8.771 -15.163 1.00 15.00 C ATOM 413 O LYS A 30 13.168 -8.902 -14.779 1.00 1.41 O ATOM 414 CB LYS A 30 14.194 -10.746 -16.692 1.00 73.10 C ATOM 415 CG LYS A 30 14.236 -11.234 -18.129 1.00 60.13 C ATOM 416 CD LYS A 30 14.657 -12.692 -18.211 1.00 53.13 C ATOM 417 CE LYS A 30 16.019 -12.844 -18.869 1.00 34.11 C ATOM 418 NZ LYS A 30 16.252 -14.233 -19.351 1.00 2.23 N ATOM 0 H LYS A 30 16.631 -8.824 -17.336 1.00 25.24 H new ATOM 0 HA LYS A 30 14.415 -8.696 -17.297 1.00 30.23 H new ATOM 0 HB2 LYS A 30 14.741 -11.448 -16.063 1.00 73.10 H new ATOM 0 HB3 LYS A 30 13.160 -10.748 -16.347 1.00 73.10 H new ATOM 0 HG2 LYS A 30 13.253 -11.112 -18.584 1.00 60.13 H new ATOM 0 HG3 LYS A 30 14.931 -10.621 -18.702 1.00 60.13 H new ATOM 0 HD2 LYS A 30 14.686 -13.120 -17.209 1.00 53.13 H new ATOM 0 HD3 LYS A 30 13.914 -13.255 -18.776 1.00 53.13 H new ATOM 0 HE2 LYS A 30 16.096 -12.151 -19.707 1.00 34.11 H new ATOM 0 HE3 LYS A 30 16.798 -12.571 -18.157 1.00 34.11 H new ATOM 0 HZ1 LYS A 30 17.191 -14.294 -19.793 1.00 2.23 H new ATOM 0 HZ2 LYS A 30 16.204 -14.892 -18.548 1.00 2.23 H new ATOM 0 HZ3 LYS A 30 15.524 -14.485 -20.049 1.00 2.23 H new ATOM 432 N THR A 31 15.256 -8.129 -14.458 1.00 54.34 N ATOM 433 CA THR A 31 14.955 -7.535 -13.161 1.00 63.33 C ATOM 434 C THR A 31 15.176 -6.027 -13.185 1.00 2.13 C ATOM 435 O THR A 31 16.294 -5.557 -13.395 1.00 23.40 O ATOM 436 CB THR A 31 15.817 -8.153 -12.045 1.00 23.35 C ATOM 437 OG1 THR A 31 16.401 -9.379 -12.498 1.00 61.33 O ATOM 438 CG2 THR A 31 14.985 -8.411 -10.798 1.00 23.00 C ATOM 0 H THR A 31 16.221 -8.007 -14.764 1.00 54.34 H new ATOM 0 HA THR A 31 13.905 -7.743 -12.953 1.00 63.33 H new ATOM 0 HB THR A 31 16.608 -7.446 -11.794 1.00 23.35 H new ATOM 0 HG1 THR A 31 16.949 -9.764 -11.783 1.00 61.33 H new ATOM 0 HG21 THR A 31 15.616 -8.848 -10.024 1.00 23.00 H new ATOM 0 HG22 THR A 31 14.567 -7.471 -10.438 1.00 23.00 H new ATOM 0 HG23 THR A 31 14.175 -9.100 -11.037 1.00 23.00 H new ATOM 446 N CYS A 32 14.105 -5.273 -12.965 1.00 5.51 N ATOM 447 CA CYS A 32 14.180 -3.816 -12.960 1.00 50.04 C ATOM 448 C CYS A 32 15.478 -3.344 -12.313 1.00 33.33 C ATOM 449 O CYS A 32 15.944 -3.923 -11.333 1.00 11.31 O ATOM 450 CB CYS A 32 12.981 -3.224 -12.218 1.00 71.13 C ATOM 451 SG CYS A 32 11.492 -3.027 -13.249 1.00 25.05 S ATOM 0 H CYS A 32 13.173 -5.647 -12.787 1.00 5.51 H new ATOM 0 HA CYS A 32 14.162 -3.471 -13.994 1.00 50.04 H new ATOM 0 HB2 CYS A 32 12.740 -3.864 -11.369 1.00 71.13 H new ATOM 0 HB3 CYS A 32 13.261 -2.251 -11.814 1.00 71.13 H new ATOM 457 N GLY A 33 16.058 -2.283 -12.867 1.00 5.42 N ATOM 458 CA GLY A 33 17.296 -1.748 -12.331 1.00 23.25 C ATOM 459 C GLY A 33 17.452 -0.265 -12.602 1.00 43.20 C ATOM 460 O GLY A 33 16.710 0.326 -13.386 1.00 0.23 O ATOM 0 H GLY A 33 15.692 -1.784 -13.678 1.00 5.42 H new ATOM 0 HA2 GLY A 33 17.328 -1.923 -11.256 1.00 23.25 H new ATOM 0 HA3 GLY A 33 18.139 -2.284 -12.767 1.00 23.25 H new ATOM 464 N PRO A 34 18.439 0.361 -11.942 1.00 13.31 N ATOM 465 CA PRO A 34 18.711 1.792 -12.100 1.00 35.41 C ATOM 466 C PRO A 34 19.286 2.126 -13.471 1.00 62.14 C ATOM 467 O PRO A 34 19.735 1.240 -14.200 1.00 32.14 O ATOM 468 CB PRO A 34 19.743 2.078 -11.005 1.00 54.41 C ATOM 469 CG PRO A 34 20.413 0.769 -10.763 1.00 62.21 C ATOM 470 CD PRO A 34 19.363 -0.282 -10.993 1.00 51.14 C ATOM 0 HA PRO A 34 17.804 2.390 -12.019 1.00 35.41 H new ATOM 0 HB2 PRO A 34 20.459 2.836 -11.324 1.00 54.41 H new ATOM 0 HB3 PRO A 34 19.266 2.452 -10.099 1.00 54.41 H new ATOM 0 HG2 PRO A 34 21.257 0.632 -11.439 1.00 62.21 H new ATOM 0 HG3 PRO A 34 20.805 0.713 -9.748 1.00 62.21 H new ATOM 0 HD2 PRO A 34 19.792 -1.195 -11.406 1.00 51.14 H new ATOM 0 HD3 PRO A 34 18.860 -0.557 -10.066 1.00 51.14 H new