USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 195 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD Set 1.1: A 19 THR OG1 : rot -160:sc= 0.495 USER MOD Set 1.2: A 28 ASN : amide:sc= 0.439 K(o=0.93,f=0.33) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0169 (180deg=-0.0169) USER MOD Single : A 7 THR OG1 : rot 180:sc=0.000866 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0299 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 109:sc= 1.35 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0967 USER MOD Single : A 33 THR OG1 : rot 70:sc= 0.516 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.754 4.451 7.801 1.00 0.00 N ATOM 2 CA GLY A 1 -7.519 5.089 8.193 1.00 0.00 C ATOM 3 C GLY A 1 -7.023 6.020 7.114 1.00 0.00 C ATOM 4 O GLY A 1 -5.808 6.154 6.890 1.00 0.00 O ATOM 0 H3 GLY A 1 -9.073 3.816 8.561 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.671 5.647 9.117 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.764 4.331 8.399 1.00 0.00 H new ATOM 8 N GLY A 2 -7.954 6.665 6.429 1.00 0.00 N ATOM 9 CA GLY A 2 -7.619 7.535 5.305 1.00 0.00 C ATOM 10 C GLY A 2 -7.323 6.742 4.044 1.00 0.00 C ATOM 11 O GLY A 2 -7.904 6.986 2.988 1.00 0.00 O ATOM 0 H GLY A 2 -8.952 6.604 6.630 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -8.446 8.220 5.117 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.752 8.144 5.563 1.00 0.00 H new ATOM 15 N GLY A 3 -6.423 5.811 4.170 1.00 0.00 N ATOM 16 CA GLY A 3 -6.046 4.937 3.113 1.00 0.00 C ATOM 17 C GLY A 3 -5.505 3.675 3.707 1.00 0.00 C ATOM 18 O GLY A 3 -6.046 3.184 4.699 1.00 0.00 O ATOM 0 H GLY A 3 -5.919 5.639 5.040 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.905 4.719 2.478 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.295 5.410 2.481 1.00 0.00 H new ATOM 22 N CYS A 4 -4.459 3.160 3.156 1.00 0.00 N ATOM 23 CA CYS A 4 -3.825 2.008 3.725 1.00 0.00 C ATOM 24 C CYS A 4 -2.483 2.403 4.268 1.00 0.00 C ATOM 25 O CYS A 4 -1.552 2.654 3.515 1.00 0.00 O ATOM 26 CB CYS A 4 -3.699 0.847 2.730 1.00 0.00 C ATOM 27 SG CYS A 4 -5.283 0.106 2.242 1.00 0.00 S ATOM 0 H CYS A 4 -4.019 3.517 2.308 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.457 1.641 4.534 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.187 1.204 1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.070 0.073 3.170 1.00 0.00 H new ATOM 32 N GLY A 5 -2.378 2.444 5.577 1.00 0.00 N ATOM 33 CA GLY A 5 -1.157 2.886 6.230 1.00 0.00 C ATOM 34 C GLY A 5 -0.095 1.811 6.283 1.00 0.00 C ATOM 35 O GLY A 5 0.879 1.919 7.031 1.00 0.00 O ATOM 0 H GLY A 5 -3.125 2.176 6.217 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.762 3.754 5.702 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.390 3.209 7.244 1.00 0.00 H new ATOM 39 N GLU A 6 -0.292 0.772 5.516 1.00 0.00 N ATOM 40 CA GLU A 6 0.651 -0.306 5.452 1.00 0.00 C ATOM 41 C GLU A 6 1.643 -0.048 4.337 1.00 0.00 C ATOM 42 O GLU A 6 1.396 0.796 3.464 1.00 0.00 O ATOM 43 CB GLU A 6 -0.054 -1.666 5.328 1.00 0.00 C ATOM 44 CG GLU A 6 -0.991 -1.821 4.147 1.00 0.00 C ATOM 45 CD GLU A 6 -1.752 -3.125 4.206 1.00 0.00 C ATOM 46 OE1 GLU A 6 -1.243 -4.159 3.727 1.00 0.00 O ATOM 47 OE2 GLU A 6 -2.864 -3.140 4.767 1.00 0.00 O ATOM 0 H GLU A 6 -1.111 0.652 4.920 1.00 0.00 H new ATOM 0 HA GLU A 6 1.210 -0.351 6.387 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.707 -2.444 5.268 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.620 -1.845 6.242 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.695 -0.989 4.129 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.419 -1.775 3.220 1.00 0.00 H new ATOM 54 N THR A 7 2.749 -0.718 4.365 1.00 0.00 N ATOM 55 CA THR A 7 3.740 -0.546 3.375 1.00 0.00 C ATOM 56 C THR A 7 3.906 -1.823 2.564 1.00 0.00 C ATOM 57 O THR A 7 3.470 -2.897 2.991 1.00 0.00 O ATOM 58 CB THR A 7 5.054 -0.178 4.036 1.00 0.00 C ATOM 59 OG1 THR A 7 5.337 -1.114 5.095 1.00 0.00 O ATOM 60 CG2 THR A 7 5.028 1.237 4.584 1.00 0.00 C ATOM 0 H THR A 7 2.984 -1.403 5.084 1.00 0.00 H new ATOM 0 HA THR A 7 3.435 0.255 2.701 1.00 0.00 H new ATOM 0 HB THR A 7 5.840 -0.224 3.282 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.187 -0.878 5.522 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.987 1.464 5.050 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.844 1.939 3.771 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.234 1.325 5.326 1.00 0.00 H new ATOM 68 N CYS A 8 4.530 -1.715 1.425 1.00 0.00 N ATOM 69 CA CYS A 8 4.734 -2.837 0.558 1.00 0.00 C ATOM 70 C CYS A 8 6.148 -2.860 0.067 1.00 0.00 C ATOM 71 O CYS A 8 6.420 -3.224 -1.074 1.00 0.00 O ATOM 72 CB CYS A 8 3.778 -2.755 -0.599 1.00 0.00 C ATOM 73 SG CYS A 8 3.802 -1.198 -1.544 1.00 0.00 S ATOM 0 H CYS A 8 4.914 -0.839 1.071 1.00 0.00 H new ATOM 0 HA CYS A 8 4.548 -3.758 1.110 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.995 -3.576 -1.283 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.768 -2.913 -0.222 1.00 0.00 H new ATOM 78 N VAL A 9 7.053 -2.565 0.970 1.00 0.00 N ATOM 79 CA VAL A 9 8.493 -2.470 0.668 1.00 0.00 C ATOM 80 C VAL A 9 9.023 -3.810 0.128 1.00 0.00 C ATOM 81 O VAL A 9 9.930 -3.845 -0.715 1.00 0.00 O ATOM 82 CB VAL A 9 9.327 -2.056 1.920 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.786 -1.788 1.557 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.721 -0.851 2.619 1.00 0.00 C ATOM 0 H VAL A 9 6.826 -2.380 1.947 1.00 0.00 H new ATOM 0 HA VAL A 9 8.606 -1.696 -0.091 1.00 0.00 H new ATOM 0 HB VAL A 9 9.301 -2.897 2.613 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.337 -1.502 2.453 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.227 -2.690 1.132 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.837 -0.980 0.827 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.328 -0.590 3.486 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.692 -0.007 1.930 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.708 -1.090 2.943 1.00 0.00 H new ATOM 94 N GLY A 10 8.408 -4.887 0.567 1.00 0.00 N ATOM 95 CA GLY A 10 8.810 -6.204 0.142 1.00 0.00 C ATOM 96 C GLY A 10 8.207 -6.604 -1.195 1.00 0.00 C ATOM 97 O GLY A 10 8.571 -7.647 -1.756 1.00 0.00 O ATOM 0 H GLY A 10 7.625 -4.873 1.221 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.897 -6.241 0.070 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.516 -6.930 0.900 1.00 0.00 H new ATOM 101 N GLY A 11 7.288 -5.803 -1.708 1.00 0.00 N ATOM 102 CA GLY A 11 6.701 -6.100 -2.992 1.00 0.00 C ATOM 103 C GLY A 11 5.210 -5.833 -3.059 1.00 0.00 C ATOM 104 O GLY A 11 4.716 -5.320 -4.068 1.00 0.00 O ATOM 0 H GLY A 11 6.940 -4.956 -1.259 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.202 -5.506 -3.756 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.884 -7.147 -3.231 1.00 0.00 H new ATOM 108 N THR A 12 4.491 -6.152 -2.005 1.00 0.00 N ATOM 109 CA THR A 12 3.076 -6.002 -1.997 1.00 0.00 C ATOM 110 C THR A 12 2.587 -5.853 -0.569 1.00 0.00 C ATOM 111 O THR A 12 3.361 -5.957 0.385 1.00 0.00 O ATOM 112 CB THR A 12 2.336 -7.167 -2.736 1.00 0.00 C ATOM 113 OG1 THR A 12 0.942 -6.853 -2.913 1.00 0.00 O ATOM 114 CG2 THR A 12 2.479 -8.498 -2.001 1.00 0.00 C ATOM 0 H THR A 12 4.882 -6.521 -1.138 1.00 0.00 H new ATOM 0 HA THR A 12 2.836 -5.097 -2.556 1.00 0.00 H new ATOM 0 HB THR A 12 2.809 -7.274 -3.712 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.497 -7.592 -3.378 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.949 -9.276 -2.551 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.534 -8.761 -1.926 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.055 -8.409 -1.001 1.00 0.00 H new ATOM 122 N CYS A 13 1.349 -5.577 -0.454 1.00 0.00 N ATOM 123 CA CYS A 13 0.712 -5.293 0.815 1.00 0.00 C ATOM 124 C CYS A 13 0.150 -6.583 1.405 1.00 0.00 C ATOM 125 O CYS A 13 0.166 -7.635 0.741 1.00 0.00 O ATOM 126 CB CYS A 13 -0.417 -4.293 0.579 1.00 0.00 C ATOM 127 SG CYS A 13 0.088 -2.826 -0.383 1.00 0.00 S ATOM 0 H CYS A 13 0.712 -5.535 -1.249 1.00 0.00 H new ATOM 0 HA CYS A 13 1.436 -4.874 1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.232 -4.795 0.057 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.809 -3.967 1.543 1.00 0.00 H new ATOM 132 N ASN A 14 -0.340 -6.527 2.622 1.00 0.00 N ATOM 133 CA ASN A 14 -0.953 -7.685 3.241 1.00 0.00 C ATOM 134 C ASN A 14 -2.431 -7.670 3.007 1.00 0.00 C ATOM 135 O ASN A 14 -3.038 -8.707 2.778 1.00 0.00 O ATOM 136 CB ASN A 14 -0.632 -7.833 4.741 1.00 0.00 C ATOM 137 CG ASN A 14 0.745 -8.431 5.005 1.00 0.00 C ATOM 138 OD1 ASN A 14 0.902 -9.650 5.060 1.00 0.00 O ATOM 139 ND2 ASN A 14 1.729 -7.608 5.203 1.00 0.00 N ATOM 0 H ASN A 14 -0.327 -5.691 3.206 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.515 -8.561 2.762 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.693 -6.854 5.217 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.390 -8.462 5.208 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.661 -7.968 5.410 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.570 -6.602 5.151 1.00 0.00 H new ATOM 146 N THR A 15 -3.012 -6.510 3.024 1.00 0.00 N ATOM 147 CA THR A 15 -4.409 -6.390 2.732 1.00 0.00 C ATOM 148 C THR A 15 -4.574 -6.309 1.201 1.00 0.00 C ATOM 149 O THR A 15 -3.978 -5.442 0.560 1.00 0.00 O ATOM 150 CB THR A 15 -4.976 -5.132 3.402 1.00 0.00 C ATOM 151 OG1 THR A 15 -4.557 -5.117 4.776 1.00 0.00 O ATOM 152 CG2 THR A 15 -6.501 -5.118 3.341 1.00 0.00 C ATOM 0 H THR A 15 -2.541 -5.631 3.237 1.00 0.00 H new ATOM 0 HA THR A 15 -4.954 -7.252 3.117 1.00 0.00 H new ATOM 0 HB THR A 15 -4.605 -4.253 2.875 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.889 -4.412 4.907 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.876 -4.215 3.823 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.824 -5.134 2.300 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.894 -5.995 3.856 1.00 0.00 H new ATOM 160 N PRO A 16 -5.385 -7.210 0.587 1.00 0.00 N ATOM 161 CA PRO A 16 -5.552 -7.276 -0.883 1.00 0.00 C ATOM 162 C PRO A 16 -6.369 -6.133 -1.448 1.00 0.00 C ATOM 163 O PRO A 16 -6.606 -6.031 -2.648 1.00 0.00 O ATOM 164 CB PRO A 16 -6.235 -8.611 -1.109 1.00 0.00 C ATOM 165 CG PRO A 16 -7.001 -8.856 0.145 1.00 0.00 C ATOM 166 CD PRO A 16 -6.183 -8.257 1.262 1.00 0.00 C ATOM 0 HA PRO A 16 -4.595 -7.188 -1.397 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.894 -8.578 -1.976 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.508 -9.403 -1.291 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.988 -8.395 0.095 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.155 -9.923 0.305 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.817 -7.837 2.042 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.546 -9.003 1.737 1.00 0.00 H new ATOM 174 N GLY A 17 -6.800 -5.328 -0.573 1.00 0.00 N ATOM 175 CA GLY A 17 -7.561 -4.144 -0.905 1.00 0.00 C ATOM 176 C GLY A 17 -6.661 -2.942 -0.935 1.00 0.00 C ATOM 177 O GLY A 17 -7.078 -1.823 -1.260 1.00 0.00 O ATOM 0 H GLY A 17 -6.645 -5.452 0.428 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.042 -4.272 -1.875 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.355 -3.995 -0.173 1.00 0.00 H new ATOM 181 N CYS A 18 -5.428 -3.164 -0.587 1.00 0.00 N ATOM 182 CA CYS A 18 -4.466 -2.135 -0.588 1.00 0.00 C ATOM 183 C CYS A 18 -3.509 -2.365 -1.725 1.00 0.00 C ATOM 184 O CYS A 18 -2.935 -3.447 -1.860 1.00 0.00 O ATOM 185 CB CYS A 18 -3.745 -2.078 0.754 1.00 0.00 C ATOM 186 SG CYS A 18 -4.878 -1.885 2.176 1.00 0.00 S ATOM 0 H CYS A 18 -5.073 -4.074 -0.295 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.952 -1.170 -0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.162 -2.990 0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.040 -1.247 0.745 1.00 0.00 H new ATOM 191 N THR A 19 -3.360 -1.375 -2.540 1.00 0.00 N ATOM 192 CA THR A 19 -2.535 -1.453 -3.699 1.00 0.00 C ATOM 193 C THR A 19 -1.153 -0.980 -3.313 1.00 0.00 C ATOM 194 O THR A 19 -1.009 -0.182 -2.390 1.00 0.00 O ATOM 195 CB THR A 19 -3.098 -0.526 -4.775 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.513 -0.727 -4.860 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.489 -0.820 -6.133 1.00 0.00 C ATOM 0 H THR A 19 -3.817 -0.471 -2.417 1.00 0.00 H new ATOM 0 HA THR A 19 -2.501 -2.473 -4.081 1.00 0.00 H new ATOM 0 HB THR A 19 -2.859 0.502 -4.502 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.839 -0.399 -5.724 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.911 -0.143 -6.875 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.409 -0.679 -6.086 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.708 -1.850 -6.415 1.00 0.00 H new ATOM 205 N CYS A 20 -0.162 -1.467 -3.969 1.00 0.00 N ATOM 206 CA CYS A 20 1.159 -1.068 -3.676 1.00 0.00 C ATOM 207 C CYS A 20 1.525 0.127 -4.521 1.00 0.00 C ATOM 208 O CYS A 20 1.313 0.143 -5.750 1.00 0.00 O ATOM 209 CB CYS A 20 2.129 -2.209 -3.901 1.00 0.00 C ATOM 210 SG CYS A 20 3.870 -1.833 -3.475 1.00 0.00 S ATOM 0 H CYS A 20 -0.247 -2.151 -4.721 1.00 0.00 H new ATOM 0 HA CYS A 20 1.220 -0.788 -2.624 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.803 -3.066 -3.312 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.082 -2.506 -4.949 1.00 0.00 H new ATOM 215 N SER A 21 1.984 1.118 -3.854 1.00 0.00 N ATOM 216 CA SER A 21 2.475 2.327 -4.413 1.00 0.00 C ATOM 217 C SER A 21 3.843 2.499 -3.757 1.00 0.00 C ATOM 218 O SER A 21 4.112 3.500 -3.073 1.00 0.00 O ATOM 219 CB SER A 21 1.511 3.475 -4.032 1.00 0.00 C ATOM 220 OG SER A 21 1.845 4.701 -4.674 1.00 0.00 O ATOM 0 H SER A 21 2.031 1.109 -2.835 1.00 0.00 H new ATOM 0 HA SER A 21 2.549 2.324 -5.500 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.492 3.194 -4.299 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.529 3.617 -2.951 1.00 0.00 H new ATOM 0 HG SER A 21 1.208 5.396 -4.404 1.00 0.00 H new ATOM 226 N TRP A 22 4.665 1.451 -3.953 1.00 0.00 N ATOM 227 CA TRP A 22 5.949 1.223 -3.328 1.00 0.00 C ATOM 228 C TRP A 22 6.695 2.505 -3.000 1.00 0.00 C ATOM 229 O TRP A 22 6.872 3.385 -3.852 1.00 0.00 O ATOM 230 CB TRP A 22 6.806 0.283 -4.190 1.00 0.00 C ATOM 231 CG TRP A 22 8.039 -0.253 -3.509 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.143 -1.443 -2.872 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.329 0.377 -3.382 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.404 -1.603 -2.361 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.147 -0.502 -2.652 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.865 1.592 -3.806 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.462 -0.207 -2.339 1.00 0.00 C ATOM 238 CZ3 TRP A 22 11.173 1.886 -3.497 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.961 0.990 -2.769 1.00 0.00 C ATOM 0 H TRP A 22 4.418 0.700 -4.598 1.00 0.00 H new ATOM 0 HA TRP A 22 5.751 0.742 -2.370 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.190 -0.558 -4.508 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.109 0.815 -5.092 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.345 -2.164 -2.780 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.733 -2.419 -1.844 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.263 2.291 -4.368 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 12.072 -0.898 -1.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.598 2.824 -3.822 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.985 1.249 -2.542 1.00 0.00 H new ATOM 250 N PRO A 23 7.196 2.591 -1.779 1.00 0.00 N ATOM 251 CA PRO A 23 7.129 1.495 -0.815 1.00 0.00 C ATOM 252 C PRO A 23 5.883 1.496 0.088 1.00 0.00 C ATOM 253 O PRO A 23 5.803 0.707 1.026 1.00 0.00 O ATOM 254 CB PRO A 23 8.399 1.714 0.025 1.00 0.00 C ATOM 255 CG PRO A 23 9.036 2.956 -0.525 1.00 0.00 C ATOM 256 CD PRO A 23 7.949 3.695 -1.238 1.00 0.00 C ATOM 0 HA PRO A 23 7.063 0.534 -1.324 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.155 1.833 1.081 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.073 0.860 -0.053 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.461 3.563 0.274 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.851 2.708 -1.205 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.355 4.312 -0.564 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.336 4.354 -2.015 1.00 0.00 H new ATOM 264 N VAL A 24 4.916 2.334 -0.201 1.00 0.00 N ATOM 265 CA VAL A 24 3.746 2.447 0.656 1.00 0.00 C ATOM 266 C VAL A 24 2.480 1.932 -0.034 1.00 0.00 C ATOM 267 O VAL A 24 2.401 1.916 -1.242 1.00 0.00 O ATOM 268 CB VAL A 24 3.535 3.904 1.143 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.672 4.342 2.055 1.00 0.00 C ATOM 270 CG2 VAL A 24 3.428 4.855 -0.037 1.00 0.00 C ATOM 0 H VAL A 24 4.910 2.947 -1.016 1.00 0.00 H new ATOM 0 HA VAL A 24 3.936 1.817 1.525 1.00 0.00 H new ATOM 0 HB VAL A 24 2.603 3.934 1.707 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.501 5.367 2.383 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.715 3.685 2.924 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.616 4.288 1.512 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.280 5.872 0.327 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.345 4.810 -0.625 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.582 4.567 -0.661 1.00 0.00 H new ATOM 280 N CYS A 25 1.520 1.473 0.721 1.00 0.00 N ATOM 281 CA CYS A 25 0.302 1.017 0.161 1.00 0.00 C ATOM 282 C CYS A 25 -0.765 2.112 0.115 1.00 0.00 C ATOM 283 O CYS A 25 -0.687 3.126 0.832 1.00 0.00 O ATOM 284 CB CYS A 25 -0.203 -0.138 0.966 1.00 0.00 C ATOM 285 SG CYS A 25 0.894 -1.583 0.994 1.00 0.00 S ATOM 0 H CYS A 25 1.571 1.409 1.738 1.00 0.00 H new ATOM 0 HA CYS A 25 0.501 0.715 -0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.368 0.196 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.172 -0.443 0.570 1.00 0.00 H new ATOM 290 N THR A 26 -1.726 1.912 -0.752 1.00 0.00 N ATOM 291 CA THR A 26 -2.877 2.762 -0.904 1.00 0.00 C ATOM 292 C THR A 26 -4.119 1.899 -0.883 1.00 0.00 C ATOM 293 O THR A 26 -4.000 0.710 -0.673 1.00 0.00 O ATOM 294 CB THR A 26 -2.794 3.518 -2.210 1.00 0.00 C ATOM 295 OG1 THR A 26 -2.441 2.602 -3.271 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.778 4.635 -2.102 1.00 0.00 C ATOM 0 H THR A 26 -1.726 1.121 -1.396 1.00 0.00 H new ATOM 0 HA THR A 26 -2.914 3.485 -0.089 1.00 0.00 H new ATOM 0 HB THR A 26 -3.762 3.964 -2.437 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.388 3.089 -4.120 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.727 5.173 -3.049 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.076 5.322 -1.310 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.799 4.215 -1.870 1.00 0.00 H new ATOM 304 N ARG A 27 -5.298 2.453 -1.106 1.00 0.00 N ATOM 305 CA ARG A 27 -6.456 1.696 -1.053 1.00 0.00 C ATOM 306 C ARG A 27 -7.191 1.692 -2.365 1.00 0.00 C ATOM 307 O ARG A 27 -7.276 2.712 -3.059 1.00 0.00 O ATOM 308 CB ARG A 27 -7.380 2.159 0.027 1.00 0.00 C ATOM 309 CG ARG A 27 -7.757 3.588 -0.074 1.00 0.00 C ATOM 310 CD ARG A 27 -8.916 3.916 0.806 1.00 0.00 C ATOM 311 NE ARG A 27 -9.160 5.318 0.732 1.00 0.00 N ATOM 312 CZ ARG A 27 -10.352 5.925 0.851 1.00 0.00 C ATOM 313 NH1 ARG A 27 -11.475 5.213 0.880 1.00 0.00 N ATOM 314 NH2 ARG A 27 -10.421 7.243 0.879 1.00 0.00 N ATOM 0 H ARG A 27 -5.440 3.439 -1.325 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.134 0.679 -0.829 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.285 1.552 0.001 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.908 1.986 0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.905 4.210 0.200 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.006 3.827 -1.108 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.800 3.361 0.491 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.705 3.622 1.834 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.351 5.919 0.573 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -11.436 4.196 0.812 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -12.375 5.684 0.971 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -9.569 7.800 0.810 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.326 7.705 0.969 1.00 0.00 H new ATOM 328 N ASN A 28 -7.690 0.563 -2.694 1.00 0.00 N ATOM 329 CA ASN A 28 -8.553 0.395 -3.849 1.00 0.00 C ATOM 330 C ASN A 28 -9.889 -0.189 -3.398 1.00 0.00 C ATOM 331 O ASN A 28 -9.964 -1.322 -2.924 1.00 0.00 O ATOM 332 CB ASN A 28 -7.906 -0.464 -4.989 1.00 0.00 C ATOM 333 CG ASN A 28 -7.752 -1.963 -4.699 1.00 0.00 C ATOM 334 OD1 ASN A 28 -8.636 -2.767 -5.001 1.00 0.00 O ATOM 335 ND2 ASN A 28 -6.644 -2.344 -4.146 1.00 0.00 N ATOM 0 H ASN A 28 -7.521 -0.299 -2.175 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.712 1.380 -4.288 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.509 -0.349 -5.890 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.921 -0.054 -5.210 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -6.486 -3.332 -3.950 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -5.930 -1.656 -3.907 1.00 0.00 H new ATOM 342 N GLY A 29 -10.920 0.625 -3.455 1.00 0.00 N ATOM 343 CA GLY A 29 -12.262 0.186 -3.098 1.00 0.00 C ATOM 344 C GLY A 29 -12.420 -0.144 -1.625 1.00 0.00 C ATOM 345 O GLY A 29 -13.215 -1.025 -1.252 1.00 0.00 O ATOM 0 H GLY A 29 -10.860 1.601 -3.746 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.974 0.967 -3.366 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.517 -0.694 -3.689 1.00 0.00 H new ATOM 349 N LEU A 30 -11.692 0.546 -0.783 1.00 0.00 N ATOM 350 CA LEU A 30 -11.766 0.296 0.639 1.00 0.00 C ATOM 351 C LEU A 30 -12.474 1.397 1.372 1.00 0.00 C ATOM 352 O LEU A 30 -12.405 2.568 0.972 1.00 0.00 O ATOM 353 CB LEU A 30 -10.397 0.061 1.281 1.00 0.00 C ATOM 354 CG LEU A 30 -9.789 -1.318 1.103 1.00 0.00 C ATOM 355 CD1 LEU A 30 -8.383 -1.322 1.635 1.00 0.00 C ATOM 356 CD2 LEU A 30 -10.593 -2.366 1.852 1.00 0.00 C ATOM 0 H LEU A 30 -11.042 1.284 -1.054 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.344 -0.623 0.731 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -9.700 0.795 0.876 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -10.483 0.260 2.349 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.795 -1.556 0.039 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.948 -2.313 1.506 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.786 -0.590 1.091 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.394 -1.065 2.694 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -10.137 -3.346 1.709 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -10.606 -2.124 2.915 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -11.614 -2.382 1.471 1.00 0.00 H new ATOM 368 N PRO A 31 -13.175 1.039 2.446 1.00 0.00 N ATOM 369 CA PRO A 31 -13.823 2.003 3.313 1.00 0.00 C ATOM 370 C PRO A 31 -12.774 2.794 4.071 1.00 0.00 C ATOM 371 O PRO A 31 -11.687 2.271 4.381 1.00 0.00 O ATOM 372 CB PRO A 31 -14.647 1.160 4.296 1.00 0.00 C ATOM 373 CG PRO A 31 -14.528 -0.265 3.851 1.00 0.00 C ATOM 374 CD PRO A 31 -13.369 -0.347 2.904 1.00 0.00 C ATOM 0 HA PRO A 31 -14.438 2.712 2.759 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -14.275 1.279 5.314 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -15.689 1.478 4.298 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -14.371 -0.922 4.707 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -15.446 -0.592 3.362 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.477 -0.731 3.399 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -13.583 -1.015 2.070 1.00 0.00 H new ATOM 382 N VAL A 32 -13.077 4.026 4.369 1.00 0.00 N ATOM 383 CA VAL A 32 -12.147 4.883 5.043 1.00 0.00 C ATOM 384 C VAL A 32 -12.063 4.479 6.499 1.00 0.00 C ATOM 385 O VAL A 32 -12.947 4.790 7.317 1.00 0.00 O ATOM 386 CB VAL A 32 -12.540 6.352 4.967 1.00 0.00 C ATOM 387 CG1 VAL A 32 -11.399 7.234 5.448 1.00 0.00 C ATOM 388 CG2 VAL A 32 -13.011 6.744 3.582 1.00 0.00 C ATOM 0 H VAL A 32 -13.973 4.462 4.152 1.00 0.00 H new ATOM 0 HA VAL A 32 -11.185 4.770 4.544 1.00 0.00 H new ATOM 0 HB VAL A 32 -13.389 6.505 5.634 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -11.697 8.281 5.387 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -11.158 6.985 6.481 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.523 7.069 4.821 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -13.281 7.800 3.575 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -12.211 6.569 2.863 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -13.881 6.146 3.310 1.00 0.00 H new ATOM 398 N THR A 33 -11.050 3.763 6.782 1.00 0.00 N ATOM 399 CA THR A 33 -10.816 3.230 8.089 1.00 0.00 C ATOM 400 C THR A 33 -9.504 3.808 8.662 1.00 0.00 C ATOM 401 O THR A 33 -9.203 3.679 9.851 1.00 0.00 O ATOM 402 CB THR A 33 -10.768 1.689 7.998 1.00 0.00 C ATOM 403 OG1 THR A 33 -11.821 1.250 7.101 1.00 0.00 O ATOM 404 CG2 THR A 33 -11.019 1.064 9.358 1.00 0.00 C ATOM 0 H THR A 33 -10.331 3.516 6.102 1.00 0.00 H new ATOM 0 HA THR A 33 -11.623 3.512 8.765 1.00 0.00 H new ATOM 0 HB THR A 33 -9.784 1.387 7.639 1.00 0.00 H new ATOM 0 HG1 THR A 33 -11.601 1.516 6.184 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.981 -0.022 9.272 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.255 1.399 10.059 1.00 0.00 H new ATOM 0 HG23 THR A 33 -12.002 1.365 9.721 1.00 0.00 H new TER 412 THR A 33