USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 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 Set 1.1: A 11 ASN : amide:sc= -0.25 K(o=-0.25,f=-2.7!) USER MOD Set 1.2: A 30 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.0139) USER MOD Single : A 5 THR OG1 : rot -100:sc= -1.12 USER MOD Single : A 8 LYS NZ :NH3+ 154:sc= -0.167 (180deg=-0.63) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.377 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -58:sc= 0.116 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= 0.653 K(o=0.65,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.0203 X(o=-0.02,f=-0.022) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 34:sc= -0.4 USER MOD ----------------------------------------------------------------- ATOM 30 N ASP A 3 11.436 4.552 -5.550 1.00 32.32 N ATOM 31 CA ASP A 3 11.715 3.675 -6.681 1.00 31.03 C ATOM 32 C ASP A 3 11.572 2.210 -6.280 1.00 61.53 C ATOM 33 O ASP A 3 12.532 1.439 -6.301 1.00 22.10 O ATOM 34 CB ASP A 3 13.123 3.935 -7.219 1.00 2.14 C ATOM 35 CG ASP A 3 14.184 3.831 -6.142 1.00 11.13 C ATOM 36 OD1 ASP A 3 14.384 4.823 -5.408 1.00 5.43 O ATOM 37 OD2 ASP A 3 14.813 2.759 -6.030 1.00 52.04 O ATOM 0 HA ASP A 3 10.989 3.891 -7.465 1.00 31.03 H new ATOM 0 HB2 ASP A 3 13.343 3.220 -8.012 1.00 2.14 H new ATOM 0 HB3 ASP A 3 13.160 4.928 -7.666 1.00 2.14 H new ATOM 41 N PRO A 4 10.347 1.815 -5.907 1.00 14.24 N ATOM 42 CA PRO A 4 10.048 0.441 -5.495 1.00 53.51 C ATOM 43 C PRO A 4 10.117 -0.542 -6.658 1.00 33.25 C ATOM 44 O PRO A 4 10.187 -1.755 -6.458 1.00 53.51 O ATOM 45 CB PRO A 4 8.618 0.533 -4.956 1.00 21.21 C ATOM 46 CG PRO A 4 8.027 1.708 -5.654 1.00 11.54 C ATOM 47 CD PRO A 4 9.155 2.680 -5.859 1.00 24.23 C ATOM 0 HA PRO A 4 10.769 0.070 -4.767 1.00 53.51 H new ATOM 0 HB2 PRO A 4 8.056 -0.377 -5.167 1.00 21.21 H new ATOM 0 HB3 PRO A 4 8.610 0.669 -3.875 1.00 21.21 H new ATOM 0 HG2 PRO A 4 7.587 1.415 -6.607 1.00 11.54 H new ATOM 0 HG3 PRO A 4 7.230 2.155 -5.059 1.00 11.54 H new ATOM 0 HD2 PRO A 4 9.033 3.248 -6.781 1.00 24.23 H new ATOM 0 HD3 PRO A 4 9.216 3.403 -5.045 1.00 24.23 H new ATOM 55 N THR A 5 10.097 -0.010 -7.877 1.00 43.32 N ATOM 56 CA THR A 5 10.155 -0.841 -9.073 1.00 30.21 C ATOM 57 C THR A 5 11.460 -1.627 -9.133 1.00 52.23 C ATOM 58 O THR A 5 11.510 -2.724 -9.691 1.00 55.23 O ATOM 59 CB THR A 5 10.022 0.007 -10.353 1.00 15.14 C ATOM 60 OG1 THR A 5 9.725 1.365 -10.010 1.00 4.43 O ATOM 61 CG2 THR A 5 8.930 -0.545 -11.257 1.00 11.43 C ATOM 0 H THR A 5 10.041 0.992 -8.061 1.00 43.32 H new ATOM 0 HA THR A 5 9.317 -1.536 -9.016 1.00 30.21 H new ATOM 0 HB THR A 5 10.969 -0.033 -10.890 1.00 15.14 H new ATOM 0 HG1 THR A 5 8.765 1.528 -10.120 1.00 4.43 H new ATOM 0 HG21 THR A 5 8.855 0.070 -12.154 1.00 11.43 H new ATOM 0 HG22 THR A 5 9.174 -1.569 -11.539 1.00 11.43 H new ATOM 0 HG23 THR A 5 7.978 -0.532 -10.727 1.00 11.43 H new ATOM 69 N CYS A 6 12.514 -1.062 -8.555 1.00 12.44 N ATOM 70 CA CYS A 6 13.819 -1.710 -8.542 1.00 62.24 C ATOM 71 C CYS A 6 13.721 -3.120 -7.964 1.00 71.50 C ATOM 72 O CYS A 6 13.091 -3.336 -6.931 1.00 2.24 O ATOM 73 CB CYS A 6 14.815 -0.881 -7.727 1.00 53.11 C ATOM 74 SG CYS A 6 16.366 -0.508 -8.606 1.00 64.32 S ATOM 0 H CYS A 6 12.489 -0.155 -8.089 1.00 12.44 H new ATOM 0 HA CYS A 6 14.172 -1.782 -9.571 1.00 62.24 H new ATOM 0 HB2 CYS A 6 14.340 0.056 -7.437 1.00 53.11 H new ATOM 0 HB3 CYS A 6 15.051 -1.417 -6.808 1.00 53.11 H new ATOM 79 N GLY A 7 14.352 -4.076 -8.641 1.00 12.21 N ATOM 80 CA GLY A 7 14.323 -5.451 -8.179 1.00 22.41 C ATOM 81 C GLY A 7 13.068 -6.181 -8.614 1.00 61.04 C ATOM 82 O GLY A 7 12.885 -7.358 -8.300 1.00 54.30 O ATOM 0 H GLY A 7 14.881 -3.922 -9.499 1.00 12.21 H new ATOM 0 HA2 GLY A 7 15.197 -5.978 -8.561 1.00 22.41 H new ATOM 0 HA3 GLY A 7 14.391 -5.467 -7.091 1.00 22.41 H new ATOM 86 N LYS A 8 12.200 -5.484 -9.337 1.00 45.02 N ATOM 87 CA LYS A 8 10.954 -6.073 -9.816 1.00 63.13 C ATOM 88 C LYS A 8 11.175 -6.820 -11.128 1.00 61.13 C ATOM 89 O LYS A 8 11.639 -6.257 -12.121 1.00 54.55 O ATOM 90 CB LYS A 8 9.893 -4.987 -10.008 1.00 60.12 C ATOM 91 CG LYS A 8 8.546 -5.526 -10.453 1.00 12.41 C ATOM 92 CD LYS A 8 8.132 -4.952 -11.797 1.00 44.10 C ATOM 93 CE LYS A 8 6.631 -4.713 -11.865 1.00 0.44 C ATOM 94 NZ LYS A 8 6.184 -3.708 -10.862 1.00 33.30 N ATOM 0 H LYS A 8 12.335 -4.509 -9.605 1.00 45.02 H new ATOM 0 HA LYS A 8 10.606 -6.784 -9.067 1.00 63.13 H new ATOM 0 HB2 LYS A 8 9.766 -4.445 -9.071 1.00 60.12 H new ATOM 0 HB3 LYS A 8 10.250 -4.269 -10.746 1.00 60.12 H new ATOM 0 HG2 LYS A 8 8.592 -6.613 -10.519 1.00 12.41 H new ATOM 0 HG3 LYS A 8 7.791 -5.284 -9.705 1.00 12.41 H new ATOM 0 HD2 LYS A 8 8.659 -4.014 -11.970 1.00 44.10 H new ATOM 0 HD3 LYS A 8 8.429 -5.636 -12.592 1.00 44.10 H new ATOM 0 HE2 LYS A 8 6.362 -4.372 -12.865 1.00 0.44 H new ATOM 0 HE3 LYS A 8 6.106 -5.653 -11.696 1.00 0.44 H new ATOM 0 HZ1 LYS A 8 5.312 -3.249 -11.195 1.00 33.30 H new ATOM 0 HZ2 LYS A 8 6.001 -4.181 -9.954 1.00 33.30 H new ATOM 0 HZ3 LYS A 8 6.926 -2.991 -10.735 1.00 33.30 H new ATOM 108 N PRO A 9 10.833 -8.118 -11.136 1.00 12.11 N ATOM 109 CA PRO A 9 10.983 -8.968 -12.320 1.00 40.25 C ATOM 110 C PRO A 9 9.999 -8.602 -13.426 1.00 12.40 C ATOM 111 O PRO A 9 8.841 -8.277 -13.158 1.00 33.54 O ATOM 112 CB PRO A 9 10.690 -10.373 -11.786 1.00 21.24 C ATOM 113 CG PRO A 9 9.822 -10.152 -10.596 1.00 33.21 C ATOM 114 CD PRO A 9 10.274 -8.853 -9.989 1.00 43.32 C ATOM 0 HA PRO A 9 11.969 -8.866 -12.773 1.00 40.25 H new ATOM 0 HB2 PRO A 9 10.187 -10.984 -12.535 1.00 21.24 H new ATOM 0 HB3 PRO A 9 11.609 -10.893 -11.515 1.00 21.24 H new ATOM 0 HG2 PRO A 9 8.772 -10.104 -10.883 1.00 33.21 H new ATOM 0 HG3 PRO A 9 9.921 -10.971 -9.883 1.00 33.21 H new ATOM 0 HD2 PRO A 9 9.445 -8.313 -9.531 1.00 43.32 H new ATOM 0 HD3 PRO A 9 11.020 -9.011 -9.210 1.00 43.32 H new ATOM 122 N CYS A 10 10.465 -8.657 -14.669 1.00 21.31 N ATOM 123 CA CYS A 10 9.626 -8.330 -15.815 1.00 4.01 C ATOM 124 C CYS A 10 10.324 -8.700 -17.122 1.00 31.23 C ATOM 125 O CYS A 10 11.511 -9.019 -17.134 1.00 22.33 O ATOM 126 CB CYS A 10 9.280 -6.840 -15.813 1.00 2.01 C ATOM 127 SG CYS A 10 10.727 -5.740 -15.693 1.00 2.51 S ATOM 0 H CYS A 10 11.420 -8.925 -14.908 1.00 21.31 H new ATOM 0 HA CYS A 10 8.706 -8.909 -15.737 1.00 4.01 H new ATOM 0 HB2 CYS A 10 8.732 -6.604 -16.725 1.00 2.01 H new ATOM 0 HB3 CYS A 10 8.611 -6.635 -14.978 1.00 2.01 H new ATOM 132 N ASN A 11 9.574 -8.653 -18.219 1.00 20.41 N ATOM 133 CA ASN A 11 10.121 -8.983 -19.530 1.00 31.13 C ATOM 134 C ASN A 11 9.803 -7.887 -20.544 1.00 10.32 C ATOM 135 O ASN A 11 10.188 -7.973 -21.710 1.00 23.34 O ATOM 136 CB ASN A 11 9.560 -10.321 -20.018 1.00 40.24 C ATOM 137 CG ASN A 11 10.041 -11.490 -19.179 1.00 33.33 C ATOM 138 OD1 ASN A 11 9.868 -11.505 -17.959 1.00 24.03 O ATOM 139 ND2 ASN A 11 10.651 -12.474 -19.829 1.00 2.52 N ATOM 0 H ASN A 11 8.588 -8.390 -18.226 1.00 20.41 H new ATOM 0 HA ASN A 11 11.204 -9.063 -19.434 1.00 31.13 H new ATOM 0 HB2 ASN A 11 8.471 -10.285 -19.996 1.00 40.24 H new ATOM 0 HB3 ASN A 11 9.853 -10.478 -21.056 1.00 40.24 H new ATOM 0 HD21 ASN A 11 10.998 -13.285 -19.317 1.00 2.52 H new ATOM 0 HD22 ASN A 11 10.772 -12.419 -20.840 1.00 2.52 H new ATOM 146 N THR A 12 9.096 -6.856 -20.090 1.00 34.31 N ATOM 147 CA THR A 12 8.726 -5.743 -20.955 1.00 40.52 C ATOM 148 C THR A 12 9.043 -4.406 -20.296 1.00 53.10 C ATOM 149 O THR A 12 9.246 -4.333 -19.085 1.00 4.23 O ATOM 150 CB THR A 12 7.227 -5.784 -21.311 1.00 2.51 C ATOM 151 OG1 THR A 12 6.795 -4.495 -21.761 1.00 33.21 O ATOM 152 CG2 THR A 12 6.396 -6.213 -20.111 1.00 51.24 C ATOM 0 H THR A 12 8.768 -6.769 -19.128 1.00 34.31 H new ATOM 0 HA THR A 12 9.313 -5.843 -21.868 1.00 40.52 H new ATOM 0 HB THR A 12 7.086 -6.513 -22.109 1.00 2.51 H new ATOM 0 HG1 THR A 12 5.842 -4.530 -21.987 1.00 33.21 H new ATOM 0 HG21 THR A 12 5.342 -6.234 -20.387 1.00 51.24 H new ATOM 0 HG22 THR A 12 6.707 -7.207 -19.790 1.00 51.24 H new ATOM 0 HG23 THR A 12 6.543 -5.505 -19.295 1.00 51.24 H new ATOM 160 N MET A 13 9.084 -3.350 -21.103 1.00 13.24 N ATOM 161 CA MET A 13 9.374 -2.013 -20.597 1.00 40.32 C ATOM 162 C MET A 13 8.113 -1.351 -20.052 1.00 52.45 C ATOM 163 O MET A 13 8.010 -0.125 -20.016 1.00 53.42 O ATOM 164 CB MET A 13 9.982 -1.148 -21.703 1.00 10.52 C ATOM 165 CG MET A 13 11.115 -1.827 -22.453 1.00 50.12 C ATOM 166 SD MET A 13 12.068 -0.677 -23.463 1.00 3.21 S ATOM 167 CE MET A 13 11.431 -1.050 -25.095 1.00 13.10 C ATOM 0 H MET A 13 8.920 -3.394 -22.109 1.00 13.24 H new ATOM 0 HA MET A 13 10.092 -2.108 -19.783 1.00 40.32 H new ATOM 0 HB2 MET A 13 9.200 -0.877 -22.412 1.00 10.52 H new ATOM 0 HB3 MET A 13 10.352 -0.221 -21.266 1.00 10.52 H new ATOM 0 HG2 MET A 13 11.779 -2.313 -21.738 1.00 50.12 H new ATOM 0 HG3 MET A 13 10.705 -2.611 -23.090 1.00 50.12 H new ATOM 0 HE1 MET A 13 11.925 -0.417 -25.832 1.00 13.10 H new ATOM 0 HE2 MET A 13 11.622 -2.097 -25.330 1.00 13.10 H new ATOM 0 HE3 MET A 13 10.357 -0.863 -25.118 1.00 13.10 H new ATOM 177 N ASP A 14 7.156 -2.172 -19.628 1.00 23.32 N ATOM 178 CA ASP A 14 5.902 -1.665 -19.084 1.00 21.41 C ATOM 179 C ASP A 14 5.814 -1.928 -17.584 1.00 71.15 C ATOM 180 O ASP A 14 5.025 -1.300 -16.878 1.00 71.22 O ATOM 181 CB ASP A 14 4.714 -2.310 -19.798 1.00 44.33 C ATOM 182 CG ASP A 14 4.286 -1.535 -21.029 1.00 74.04 C ATOM 183 OD1 ASP A 14 4.091 -0.306 -20.918 1.00 52.54 O ATOM 184 OD2 ASP A 14 4.147 -2.156 -22.102 1.00 20.41 O ATOM 0 H ASP A 14 7.226 -3.189 -19.651 1.00 23.32 H new ATOM 0 HA ASP A 14 5.873 -0.588 -19.248 1.00 21.41 H new ATOM 0 HB2 ASP A 14 4.977 -3.328 -20.086 1.00 44.33 H new ATOM 0 HB3 ASP A 14 3.874 -2.381 -19.107 1.00 44.33 H new ATOM 189 N ASP A 15 6.628 -2.862 -17.104 1.00 53.13 N ATOM 190 CA ASP A 15 6.644 -3.210 -15.688 1.00 4.35 C ATOM 191 C ASP A 15 7.677 -2.379 -14.935 1.00 72.21 C ATOM 192 O ASP A 15 8.058 -2.709 -13.812 1.00 64.24 O ATOM 193 CB ASP A 15 6.941 -4.699 -15.510 1.00 71.13 C ATOM 194 CG ASP A 15 5.681 -5.529 -15.363 1.00 14.43 C ATOM 195 OD1 ASP A 15 4.729 -5.052 -14.710 1.00 45.14 O ATOM 196 OD2 ASP A 15 5.645 -6.655 -15.903 1.00 35.44 O ATOM 0 H ASP A 15 7.286 -3.392 -17.675 1.00 53.13 H new ATOM 0 HA ASP A 15 5.659 -2.992 -15.275 1.00 4.35 H new ATOM 0 HB2 ASP A 15 7.510 -5.058 -16.368 1.00 71.13 H new ATOM 0 HB3 ASP A 15 7.569 -4.838 -14.630 1.00 71.13 H new ATOM 201 N CYS A 16 8.129 -1.296 -15.562 1.00 53.33 N ATOM 202 CA CYS A 16 9.120 -0.418 -14.954 1.00 3.22 C ATOM 203 C CYS A 16 8.884 1.033 -15.360 1.00 24.12 C ATOM 204 O CYS A 16 9.756 1.885 -15.198 1.00 34.34 O ATOM 205 CB CYS A 16 10.532 -0.849 -15.358 1.00 5.34 C ATOM 206 SG CYS A 16 11.642 -1.174 -13.951 1.00 21.55 S ATOM 0 H CYS A 16 7.823 -1.007 -16.491 1.00 53.33 H new ATOM 0 HA CYS A 16 9.020 -0.495 -13.871 1.00 3.22 H new ATOM 0 HB2 CYS A 16 10.465 -1.749 -15.969 1.00 5.34 H new ATOM 0 HB3 CYS A 16 10.973 -0.072 -15.983 1.00 5.34 H new ATOM 212 N SER A 17 7.695 1.306 -15.890 1.00 32.20 N ATOM 213 CA SER A 17 7.344 2.654 -16.323 1.00 13.44 C ATOM 214 C SER A 17 6.668 3.429 -15.196 1.00 70.54 C ATOM 215 O SER A 17 5.649 4.085 -15.402 1.00 55.32 O ATOM 216 CB SER A 17 6.420 2.596 -17.541 1.00 4.41 C ATOM 217 OG SER A 17 6.335 3.858 -18.179 1.00 33.24 O ATOM 0 H SER A 17 6.960 0.613 -16.030 1.00 32.20 H new ATOM 0 HA SER A 17 8.264 3.172 -16.596 1.00 13.44 H new ATOM 0 HB2 SER A 17 6.790 1.853 -18.247 1.00 4.41 H new ATOM 0 HB3 SER A 17 5.426 2.274 -17.232 1.00 4.41 H new ATOM 0 HG SER A 17 6.011 4.527 -17.540 1.00 33.24 H new ATOM 223 N ASN A 18 7.246 3.347 -14.001 1.00 30.32 N ATOM 224 CA ASN A 18 6.700 4.040 -12.839 1.00 62.42 C ATOM 225 C ASN A 18 7.820 4.566 -11.945 1.00 50.43 C ATOM 226 O ASN A 18 7.814 5.730 -11.547 1.00 54.12 O ATOM 227 CB ASN A 18 5.793 3.102 -12.041 1.00 33.22 C ATOM 228 CG ASN A 18 4.703 3.849 -11.295 1.00 70.55 C ATOM 229 OD1 ASN A 18 4.847 4.161 -10.113 1.00 3.14 O ATOM 230 ND2 ASN A 18 3.606 4.137 -11.986 1.00 73.55 N ATOM 0 H ASN A 18 8.091 2.808 -13.812 1.00 30.32 H new ATOM 0 HA ASN A 18 6.113 4.887 -13.193 1.00 62.42 H new ATOM 0 HB2 ASN A 18 5.337 2.379 -12.717 1.00 33.22 H new ATOM 0 HB3 ASN A 18 6.395 2.537 -11.329 1.00 33.22 H new ATOM 0 HD21 ASN A 18 2.838 4.637 -11.538 1.00 73.55 H new ATOM 0 HD22 ASN A 18 3.532 3.858 -12.964 1.00 73.55 H new ATOM 237 N GLY A 19 8.780 3.700 -11.635 1.00 44.14 N ATOM 238 CA GLY A 19 9.893 4.095 -10.791 1.00 21.14 C ATOM 239 C GLY A 19 10.560 5.370 -11.271 1.00 5.13 C ATOM 240 O GLY A 19 10.603 5.642 -12.472 1.00 54.33 O ATOM 0 H GLY A 19 8.807 2.731 -11.953 1.00 44.14 H new ATOM 0 HA2 GLY A 19 9.539 4.236 -9.770 1.00 21.14 H new ATOM 0 HA3 GLY A 19 10.629 3.291 -10.765 1.00 21.14 H new ATOM 244 N TRP A 20 11.076 6.154 -10.333 1.00 0.41 N ATOM 245 CA TRP A 20 11.743 7.407 -10.667 1.00 2.15 C ATOM 246 C TRP A 20 13.199 7.167 -11.048 1.00 52.40 C ATOM 247 O TRP A 20 13.732 7.817 -11.946 1.00 23.20 O ATOM 248 CB TRP A 20 11.665 8.380 -9.489 1.00 50.20 C ATOM 249 CG TRP A 20 12.388 7.895 -8.269 1.00 62.54 C ATOM 250 CD1 TRP A 20 11.871 7.142 -7.254 1.00 10.41 C ATOM 251 CD2 TRP A 20 13.762 8.129 -7.938 1.00 13.10 C ATOM 252 NE1 TRP A 20 12.838 6.895 -6.311 1.00 14.02 N ATOM 253 CE2 TRP A 20 14.008 7.491 -6.706 1.00 44.55 C ATOM 254 CE3 TRP A 20 14.807 8.816 -8.560 1.00 4.14 C ATOM 255 CZ2 TRP A 20 15.255 7.519 -6.090 1.00 44.33 C ATOM 256 CZ3 TRP A 20 16.044 8.844 -7.946 1.00 61.14 C ATOM 257 CH2 TRP A 20 16.261 8.199 -6.723 1.00 52.54 C ATOM 0 H TRP A 20 11.046 5.945 -9.335 1.00 0.41 H new ATOM 0 HA TRP A 20 11.231 7.843 -11.525 1.00 2.15 H new ATOM 0 HB2 TRP A 20 12.082 9.340 -9.792 1.00 50.20 H new ATOM 0 HB3 TRP A 20 10.618 8.552 -9.238 1.00 50.20 H new ATOM 0 HD1 TRP A 20 10.851 6.792 -7.201 1.00 10.41 H new ATOM 0 HE1 TRP A 20 12.707 6.356 -5.455 1.00 14.02 H new ATOM 0 HE3 TRP A 20 14.651 9.316 -9.504 1.00 4.14 H new ATOM 0 HZ2 TRP A 20 15.424 7.022 -5.146 1.00 44.33 H new ATOM 0 HZ3 TRP A 20 16.858 9.373 -8.418 1.00 61.14 H new ATOM 0 HH2 TRP A 20 17.241 8.238 -6.270 1.00 52.54 H new ATOM 268 N PHE A 21 13.838 6.227 -10.358 1.00 15.21 N ATOM 269 CA PHE A 21 15.235 5.902 -10.624 1.00 42.41 C ATOM 270 C PHE A 21 15.344 4.663 -11.508 1.00 34.20 C ATOM 271 O PHE A 21 15.934 4.707 -12.588 1.00 72.12 O ATOM 272 CB PHE A 21 15.985 5.672 -9.311 1.00 34.25 C ATOM 273 CG PHE A 21 17.471 5.868 -9.428 1.00 11.24 C ATOM 274 CD1 PHE A 21 17.995 7.099 -9.784 1.00 23.23 C ATOM 275 CD2 PHE A 21 18.342 4.819 -9.180 1.00 14.44 C ATOM 276 CE1 PHE A 21 19.360 7.284 -9.893 1.00 43.21 C ATOM 277 CE2 PHE A 21 19.708 4.997 -9.286 1.00 65.20 C ATOM 278 CZ PHE A 21 20.219 6.230 -9.644 1.00 2.31 C ATOM 0 H PHE A 21 13.411 5.678 -9.612 1.00 15.21 H new ATOM 0 HA PHE A 21 15.686 6.744 -11.149 1.00 42.41 H new ATOM 0 HB2 PHE A 21 15.595 6.353 -8.555 1.00 34.25 H new ATOM 0 HB3 PHE A 21 15.786 4.659 -8.961 1.00 34.25 H new ATOM 0 HD1 PHE A 21 17.328 7.926 -9.979 1.00 23.23 H new ATOM 0 HD2 PHE A 21 17.949 3.853 -8.901 1.00 14.44 H new ATOM 0 HE1 PHE A 21 19.755 8.250 -10.172 1.00 43.21 H new ATOM 0 HE2 PHE A 21 20.377 4.172 -9.089 1.00 65.20 H new ATOM 0 HZ PHE A 21 21.287 6.370 -9.729 1.00 2.31 H new ATOM 288 N CYS A 22 14.774 3.557 -11.041 1.00 1.52 N ATOM 289 CA CYS A 22 14.806 2.305 -11.787 1.00 70.34 C ATOM 290 C CYS A 22 13.634 2.219 -12.758 1.00 2.34 C ATOM 291 O CYS A 22 12.768 1.354 -12.628 1.00 34.21 O ATOM 292 CB CYS A 22 14.776 1.115 -10.827 1.00 51.34 C ATOM 293 SG CYS A 22 15.929 1.260 -9.424 1.00 3.43 S ATOM 0 H CYS A 22 14.284 3.503 -10.148 1.00 1.52 H new ATOM 0 HA CYS A 22 15.732 2.277 -12.361 1.00 70.34 H new ATOM 0 HB2 CYS A 22 13.763 1.000 -10.440 1.00 51.34 H new ATOM 0 HB3 CYS A 22 15.010 0.207 -11.383 1.00 51.34 H new ATOM 299 N GLN A 23 13.612 3.123 -13.733 1.00 63.02 N ATOM 300 CA GLN A 23 12.545 3.149 -14.726 1.00 65.12 C ATOM 301 C GLN A 23 12.904 2.289 -15.935 1.00 13.14 C ATOM 302 O GLN A 23 12.554 2.618 -17.069 1.00 55.32 O ATOM 303 CB GLN A 23 12.270 4.587 -15.173 1.00 40.51 C ATOM 304 CG GLN A 23 10.902 4.775 -15.810 1.00 53.43 C ATOM 305 CD GLN A 23 10.560 6.234 -16.039 1.00 63.32 C ATOM 306 OE1 GLN A 23 10.247 6.641 -17.158 1.00 3.25 O ATOM 307 NE2 GLN A 23 10.620 7.030 -14.978 1.00 30.11 N ATOM 0 H GLN A 23 14.321 3.846 -13.856 1.00 63.02 H new ATOM 0 HA GLN A 23 11.646 2.740 -14.266 1.00 65.12 H new ATOM 0 HB2 GLN A 23 12.354 5.249 -14.311 1.00 40.51 H new ATOM 0 HB3 GLN A 23 13.038 4.891 -15.885 1.00 40.51 H new ATOM 0 HG2 GLN A 23 10.873 4.245 -16.762 1.00 53.43 H new ATOM 0 HG3 GLN A 23 10.143 4.324 -15.171 1.00 53.43 H new ATOM 0 HE21 GLN A 23 10.884 6.649 -14.069 1.00 30.11 H new ATOM 0 HE22 GLN A 23 10.402 8.022 -15.072 1.00 30.11 H new ATOM 316 N ALA A 24 13.605 1.189 -15.684 1.00 64.41 N ATOM 317 CA ALA A 24 14.010 0.282 -16.750 1.00 43.50 C ATOM 318 C ALA A 24 13.841 -1.173 -16.328 1.00 52.53 C ATOM 319 O ALA A 24 14.389 -1.603 -15.312 1.00 14.41 O ATOM 320 CB ALA A 24 15.452 0.552 -17.155 1.00 53.01 C ATOM 0 H ALA A 24 13.904 0.904 -14.751 1.00 64.41 H new ATOM 0 HA ALA A 24 13.363 0.461 -17.609 1.00 43.50 H new ATOM 0 HB1 ALA A 24 15.740 -0.133 -17.952 1.00 53.01 H new ATOM 0 HB2 ALA A 24 15.545 1.579 -17.508 1.00 53.01 H new ATOM 0 HB3 ALA A 24 16.105 0.404 -16.295 1.00 53.01 H new ATOM 326 N CYS A 25 13.079 -1.928 -17.112 1.00 25.31 N ATOM 327 CA CYS A 25 12.835 -3.335 -16.819 1.00 52.04 C ATOM 328 C CYS A 25 14.149 -4.104 -16.715 1.00 14.21 C ATOM 329 O CYS A 25 14.208 -5.175 -16.111 1.00 11.41 O ATOM 330 CB CYS A 25 11.952 -3.958 -17.901 1.00 1.23 C ATOM 331 SG CYS A 25 11.568 -5.718 -17.626 1.00 1.23 S ATOM 0 H CYS A 25 12.619 -1.588 -17.957 1.00 25.31 H new ATOM 0 HA CYS A 25 12.320 -3.396 -15.860 1.00 52.04 H new ATOM 0 HB2 CYS A 25 11.018 -3.398 -17.960 1.00 1.23 H new ATOM 0 HB3 CYS A 25 12.448 -3.852 -18.866 1.00 1.23 H new ATOM 337 N TRP A 26 15.201 -3.549 -17.308 1.00 55.42 N ATOM 338 CA TRP A 26 16.515 -4.183 -17.280 1.00 4.15 C ATOM 339 C TRP A 26 16.460 -5.576 -17.894 1.00 5.23 C ATOM 340 O TRP A 26 16.127 -6.549 -17.219 1.00 54.14 O ATOM 341 CB TRP A 26 17.036 -4.264 -15.845 1.00 2.31 C ATOM 342 CG TRP A 26 17.874 -3.087 -15.448 1.00 22.13 C ATOM 343 CD1 TRP A 26 17.527 -1.768 -15.533 1.00 53.10 C ATOM 344 CD2 TRP A 26 19.199 -3.122 -14.910 1.00 33.13 C ATOM 345 NE1 TRP A 26 18.558 -0.982 -15.078 1.00 33.43 N ATOM 346 CE2 TRP A 26 19.594 -1.787 -14.688 1.00 44.24 C ATOM 347 CE3 TRP A 26 20.091 -4.149 -14.589 1.00 21.32 C ATOM 348 CZ2 TRP A 26 20.841 -1.458 -14.165 1.00 32.34 C ATOM 349 CZ3 TRP A 26 21.329 -3.819 -14.069 1.00 44.53 C ATOM 350 CH2 TRP A 26 21.694 -2.483 -13.860 1.00 10.42 C ATOM 0 H TRP A 26 15.170 -2.663 -17.813 1.00 55.42 H new ATOM 0 HA TRP A 26 17.197 -3.573 -17.871 1.00 4.15 H new ATOM 0 HB2 TRP A 26 16.189 -4.344 -15.163 1.00 2.31 H new ATOM 0 HB3 TRP A 26 17.624 -5.174 -15.731 1.00 2.31 H new ATOM 0 HD1 TRP A 26 16.582 -1.398 -15.903 1.00 53.10 H new ATOM 0 HE1 TRP A 26 18.552 0.037 -15.037 1.00 33.43 H new ATOM 0 HE3 TRP A 26 19.818 -5.182 -14.744 1.00 21.32 H new ATOM 0 HZ2 TRP A 26 21.126 -0.428 -14.005 1.00 32.34 H new ATOM 0 HZ3 TRP A 26 22.027 -4.605 -13.820 1.00 44.53 H new ATOM 0 HH2 TRP A 26 22.668 -2.258 -13.450 1.00 10.42 H new ATOM 361 N ASN A 27 16.787 -5.666 -19.180 1.00 52.40 N ATOM 362 CA ASN A 27 16.773 -6.943 -19.885 1.00 51.11 C ATOM 363 C ASN A 27 17.993 -7.782 -19.513 1.00 24.05 C ATOM 364 O ASN A 27 18.119 -8.932 -19.934 1.00 25.35 O ATOM 365 CB ASN A 27 16.740 -6.713 -21.397 1.00 10.32 C ATOM 366 CG ASN A 27 16.287 -7.944 -22.158 1.00 3.32 C ATOM 367 OD1 ASN A 27 15.165 -8.421 -21.979 1.00 43.22 O ATOM 368 ND2 ASN A 27 17.159 -8.465 -23.014 1.00 42.53 N ATOM 0 H ASN A 27 17.065 -4.870 -19.754 1.00 52.40 H new ATOM 0 HA ASN A 27 15.876 -7.486 -19.587 1.00 51.11 H new ATOM 0 HB2 ASN A 27 16.070 -5.883 -21.621 1.00 10.32 H new ATOM 0 HB3 ASN A 27 17.733 -6.422 -21.740 1.00 10.32 H new ATOM 0 HD21 ASN A 27 16.910 -9.293 -23.555 1.00 42.53 H new ATOM 0 HD22 ASN A 27 18.077 -8.037 -23.130 1.00 42.53 H new ATOM 375 N SER A 28 18.888 -7.198 -18.723 1.00 22.14 N ATOM 376 CA SER A 28 20.098 -7.890 -18.297 1.00 65.11 C ATOM 377 C SER A 28 19.763 -9.253 -17.700 1.00 65.43 C ATOM 378 O SER A 28 20.443 -10.244 -17.968 1.00 15.53 O ATOM 379 CB SER A 28 20.861 -7.045 -17.276 1.00 72.22 C ATOM 380 OG SER A 28 22.214 -7.458 -17.181 1.00 1.14 O ATOM 0 H SER A 28 18.798 -6.247 -18.365 1.00 22.14 H new ATOM 0 HA SER A 28 20.728 -8.043 -19.173 1.00 65.11 H new ATOM 0 HB2 SER A 28 20.818 -5.995 -17.564 1.00 72.22 H new ATOM 0 HB3 SER A 28 20.383 -7.128 -16.300 1.00 72.22 H new ATOM 0 HG SER A 28 22.681 -6.901 -16.523 1.00 1.14 H new ATOM 386 N ARG A 29 18.711 -9.294 -16.889 1.00 21.54 N ATOM 387 CA ARG A 29 18.285 -10.535 -16.252 1.00 25.54 C ATOM 388 C ARG A 29 16.799 -10.489 -15.913 1.00 44.30 C ATOM 389 O ARG A 29 16.320 -11.239 -15.061 1.00 70.42 O ATOM 390 CB ARG A 29 19.101 -10.785 -14.982 1.00 65.10 C ATOM 391 CG ARG A 29 18.921 -9.714 -13.920 1.00 52.11 C ATOM 392 CD ARG A 29 19.936 -9.864 -12.798 1.00 61.25 C ATOM 393 NE ARG A 29 19.702 -11.068 -12.005 1.00 32.14 N ATOM 394 CZ ARG A 29 20.223 -11.267 -10.800 1.00 22.13 C ATOM 395 NH1 ARG A 29 21.005 -10.347 -10.252 1.00 21.24 N ATOM 396 NH2 ARG A 29 19.964 -12.388 -10.139 1.00 23.01 N ATOM 0 H ARG A 29 18.138 -8.483 -16.657 1.00 21.54 H new ATOM 0 HA ARG A 29 18.455 -11.352 -16.953 1.00 25.54 H new ATOM 0 HB2 ARG A 29 18.818 -11.751 -14.563 1.00 65.10 H new ATOM 0 HB3 ARG A 29 20.157 -10.849 -15.246 1.00 65.10 H new ATOM 0 HG2 ARG A 29 19.023 -8.729 -14.375 1.00 52.11 H new ATOM 0 HG3 ARG A 29 17.913 -9.773 -13.510 1.00 52.11 H new ATOM 0 HD2 ARG A 29 20.940 -9.898 -13.220 1.00 61.25 H new ATOM 0 HD3 ARG A 29 19.892 -8.989 -12.150 1.00 61.25 H new ATOM 0 HE ARG A 29 19.106 -11.796 -12.398 1.00 32.14 H new ATOM 0 HH11 ARG A 29 21.208 -9.484 -10.756 1.00 21.24 H new ATOM 0 HH12 ARG A 29 21.404 -10.502 -9.326 1.00 21.24 H new ATOM 0 HH21 ARG A 29 19.364 -13.099 -10.556 1.00 23.01 H new ATOM 0 HH22 ARG A 29 20.365 -12.539 -9.213 1.00 23.01 H new ATOM 410 N LYS A 30 16.071 -9.604 -16.585 1.00 35.03 N ATOM 411 CA LYS A 30 14.639 -9.459 -16.357 1.00 44.30 C ATOM 412 C LYS A 30 14.358 -8.987 -14.934 1.00 33.44 C ATOM 413 O LYS A 30 13.479 -9.516 -14.253 1.00 43.33 O ATOM 414 CB LYS A 30 13.923 -10.788 -16.614 1.00 15.20 C ATOM 415 CG LYS A 30 13.625 -11.045 -18.080 1.00 64.32 C ATOM 416 CD LYS A 30 14.814 -11.672 -18.790 1.00 50.35 C ATOM 417 CE LYS A 30 14.369 -12.599 -19.911 1.00 34.14 C ATOM 418 NZ LYS A 30 13.863 -13.899 -19.389 1.00 73.53 N ATOM 0 H LYS A 30 16.450 -8.975 -17.293 1.00 35.03 H new ATOM 0 HA LYS A 30 14.262 -8.708 -17.051 1.00 44.30 H new ATOM 0 HB2 LYS A 30 14.537 -11.602 -16.229 1.00 15.20 H new ATOM 0 HB3 LYS A 30 12.988 -10.801 -16.054 1.00 15.20 H new ATOM 0 HG2 LYS A 30 12.760 -11.703 -18.166 1.00 64.32 H new ATOM 0 HG3 LYS A 30 13.362 -10.107 -18.569 1.00 64.32 H new ATOM 0 HD2 LYS A 30 15.451 -10.887 -19.197 1.00 50.35 H new ATOM 0 HD3 LYS A 30 15.415 -12.230 -18.072 1.00 50.35 H new ATOM 0 HE2 LYS A 30 13.587 -12.113 -20.495 1.00 34.14 H new ATOM 0 HE3 LYS A 30 15.205 -12.780 -20.586 1.00 34.14 H new ATOM 0 HZ1 LYS A 30 13.204 -14.316 -20.077 1.00 73.53 H new ATOM 0 HZ2 LYS A 30 14.662 -14.547 -19.238 1.00 73.53 H new ATOM 0 HZ3 LYS A 30 13.369 -13.742 -18.487 1.00 73.53 H new ATOM 432 N THR A 31 15.109 -7.984 -14.491 1.00 74.41 N ATOM 433 CA THR A 31 14.942 -7.438 -13.150 1.00 51.54 C ATOM 434 C THR A 31 15.123 -5.926 -13.144 1.00 73.43 C ATOM 435 O THR A 31 16.238 -5.423 -13.294 1.00 73.00 O ATOM 436 CB THR A 31 15.939 -8.068 -12.158 1.00 70.40 C ATOM 437 OG1 THR A 31 17.282 -7.806 -12.582 1.00 10.24 O ATOM 438 CG2 THR A 31 15.722 -9.570 -12.051 1.00 3.31 C ATOM 0 H THR A 31 15.839 -7.533 -15.042 1.00 74.41 H new ATOM 0 HA THR A 31 13.927 -7.680 -12.836 1.00 51.54 H new ATOM 0 HB THR A 31 15.772 -7.622 -11.178 1.00 70.40 H new ATOM 0 HG1 THR A 31 17.322 -6.929 -13.018 1.00 10.24 H new ATOM 0 HG21 THR A 31 16.438 -9.992 -11.345 1.00 3.31 H new ATOM 0 HG22 THR A 31 14.708 -9.767 -11.702 1.00 3.31 H new ATOM 0 HG23 THR A 31 15.864 -10.029 -13.029 1.00 3.31 H new ATOM 446 N CYS A 32 14.023 -5.202 -12.969 1.00 72.20 N ATOM 447 CA CYS A 32 14.060 -3.745 -12.943 1.00 43.15 C ATOM 448 C CYS A 32 15.333 -3.245 -12.265 1.00 40.30 C ATOM 449 O CYS A 32 15.753 -3.781 -11.241 1.00 71.12 O ATOM 450 CB CYS A 32 12.832 -3.195 -12.217 1.00 40.23 C ATOM 451 SG CYS A 32 11.364 -3.002 -13.280 1.00 61.02 S ATOM 0 H CYS A 32 13.093 -5.602 -12.843 1.00 72.20 H new ATOM 0 HA CYS A 32 14.054 -3.388 -13.973 1.00 43.15 H new ATOM 0 HB2 CYS A 32 12.584 -3.860 -11.390 1.00 40.23 H new ATOM 0 HB3 CYS A 32 13.083 -2.227 -11.783 1.00 40.23 H new ATOM 457 N GLY A 33 15.940 -2.215 -12.843 1.00 11.21 N ATOM 458 CA GLY A 33 17.157 -1.659 -12.281 1.00 53.34 C ATOM 459 C GLY A 33 17.309 -0.180 -12.572 1.00 2.14 C ATOM 460 O GLY A 33 16.565 0.398 -13.365 1.00 41.10 O ATOM 0 H GLY A 33 15.611 -1.754 -13.692 1.00 11.21 H new ATOM 0 HA2 GLY A 33 17.160 -1.816 -11.202 1.00 53.34 H new ATOM 0 HA3 GLY A 33 18.017 -2.195 -12.683 1.00 53.34 H new ATOM 464 N PRO A 34 18.291 0.459 -11.920 1.00 53.42 N ATOM 465 CA PRO A 34 18.559 1.889 -12.096 1.00 75.12 C ATOM 466 C PRO A 34 19.134 2.205 -13.471 1.00 25.54 C ATOM 467 O PRO A 34 19.593 1.313 -14.184 1.00 5.22 O ATOM 468 CB PRO A 34 19.588 2.195 -11.003 1.00 55.11 C ATOM 469 CG PRO A 34 20.262 0.892 -10.743 1.00 33.34 C ATOM 470 CD PRO A 34 19.215 -0.167 -10.959 1.00 21.53 C ATOM 0 HA PRO A 34 17.650 2.486 -12.024 1.00 75.12 H new ATOM 0 HB2 PRO A 34 20.301 2.951 -11.331 1.00 55.11 H new ATOM 0 HB3 PRO A 34 19.108 2.579 -10.103 1.00 55.11 H new ATOM 0 HG2 PRO A 34 21.107 0.749 -11.417 1.00 33.34 H new ATOM 0 HG3 PRO A 34 20.654 0.851 -9.727 1.00 33.34 H new ATOM 0 HD2 PRO A 34 19.648 -1.085 -11.357 1.00 21.53 H new ATOM 0 HD3 PRO A 34 18.711 -0.429 -10.029 1.00 21.53 H new