USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 THR OG1 : rot 142:sc= 0.996 USER MOD Set 1.2: A 23 THR OG1 : rot 31:sc= 1.28 USER MOD Single : A 1 CYS N :NH3+ 159:sc= 0.686 (180deg=0.114) USER MOD Single : A 4 THR OG1 : rot -67:sc=0.000305 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0275 F(o=-1.6,f=-0.028) USER MOD Single : A 12 THR OG1 : rot 78:sc= 1.23 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.834 1.525 5.000 1.00 0.00 N ATOM 2 CA CYS A 1 2.022 2.567 4.385 1.00 0.00 C ATOM 3 C CYS A 1 0.671 2.661 5.090 1.00 0.00 C ATOM 4 O CYS A 1 0.159 3.751 5.336 1.00 0.00 O ATOM 5 CB CYS A 1 1.830 2.275 2.894 1.00 0.00 C ATOM 6 SG CYS A 1 3.346 1.692 2.061 1.00 0.00 S ATOM 0 H3 CYS A 1 3.570 1.219 4.332 1.00 0.00 H new ATOM 0 HA CYS A 1 2.535 3.523 4.487 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.050 1.523 2.777 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.478 3.179 2.398 1.00 0.00 H new ATOM 11 N GLY A 2 0.109 1.502 5.424 1.00 0.00 N ATOM 12 CA GLY A 2 -1.168 1.448 6.118 1.00 0.00 C ATOM 13 C GLY A 2 -2.361 1.715 5.221 1.00 0.00 C ATOM 14 O GLY A 2 -3.429 1.136 5.415 1.00 0.00 O ATOM 0 H GLY A 2 0.520 0.590 5.224 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.281 0.465 6.576 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.163 2.178 6.928 1.00 0.00 H new ATOM 18 N GLU A 3 -2.183 2.605 4.257 1.00 0.00 N ATOM 19 CA GLU A 3 -3.248 2.977 3.334 1.00 0.00 C ATOM 20 C GLU A 3 -3.790 1.772 2.568 1.00 0.00 C ATOM 21 O GLU A 3 -3.050 0.850 2.201 1.00 0.00 O ATOM 22 CB GLU A 3 -2.758 4.033 2.347 1.00 0.00 C ATOM 23 CG GLU A 3 -1.633 3.549 1.453 1.00 0.00 C ATOM 24 CD GLU A 3 -1.488 4.391 0.209 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.486 4.557 -0.516 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.374 4.876 -0.056 1.00 0.00 O ATOM 0 H GLU A 3 -1.301 3.089 4.091 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.060 3.388 3.934 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.594 4.353 1.725 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.420 4.908 2.902 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.697 3.564 2.011 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.818 2.513 1.169 1.00 0.00 H new ATOM 33 N THR A 4 -5.090 1.798 2.332 1.00 0.00 N ATOM 34 CA THR A 4 -5.770 0.741 1.613 1.00 0.00 C ATOM 35 C THR A 4 -5.897 1.092 0.132 1.00 0.00 C ATOM 36 O THR A 4 -6.503 2.104 -0.224 1.00 0.00 O ATOM 37 CB THR A 4 -7.179 0.517 2.207 1.00 0.00 C ATOM 38 OG1 THR A 4 -7.070 0.035 3.551 1.00 0.00 O ATOM 39 CG2 THR A 4 -8.002 -0.457 1.374 1.00 0.00 C ATOM 0 H THR A 4 -5.703 2.555 2.635 1.00 0.00 H new ATOM 0 HA THR A 4 -5.182 -0.171 1.712 1.00 0.00 H new ATOM 0 HB THR A 4 -7.696 1.477 2.199 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.688 -0.867 3.545 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.985 -0.584 1.828 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.118 -0.064 0.364 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.494 -1.420 1.333 1.00 0.00 H new ATOM 47 N CYS A 5 -5.349 0.249 -0.731 1.00 0.00 N ATOM 48 CA CYS A 5 -5.432 0.481 -2.164 1.00 0.00 C ATOM 49 C CYS A 5 -6.707 -0.139 -2.715 1.00 0.00 C ATOM 50 O CYS A 5 -6.669 -1.033 -3.556 1.00 0.00 O ATOM 51 CB CYS A 5 -4.200 -0.075 -2.888 1.00 0.00 C ATOM 52 SG CYS A 5 -3.826 -1.824 -2.533 1.00 0.00 S ATOM 0 H CYS A 5 -4.845 -0.597 -0.465 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.458 1.557 -2.339 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.345 0.040 -3.962 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.334 0.529 -2.617 1.00 0.00 H new ATOM 57 N PHE A 6 -7.840 0.347 -2.214 1.00 0.00 N ATOM 58 CA PHE A 6 -9.148 -0.145 -2.630 1.00 0.00 C ATOM 59 C PHE A 6 -9.278 -0.102 -4.149 1.00 0.00 C ATOM 60 O PHE A 6 -9.740 -1.059 -4.768 1.00 0.00 O ATOM 61 CB PHE A 6 -10.256 0.693 -1.981 1.00 0.00 C ATOM 62 CG PHE A 6 -11.646 0.201 -2.278 1.00 0.00 C ATOM 63 CD1 PHE A 6 -11.993 -1.120 -2.044 1.00 0.00 C ATOM 64 CD2 PHE A 6 -12.605 1.061 -2.789 1.00 0.00 C ATOM 65 CE1 PHE A 6 -13.269 -1.576 -2.316 1.00 0.00 C ATOM 66 CE2 PHE A 6 -13.883 0.611 -3.064 1.00 0.00 C ATOM 67 CZ PHE A 6 -14.216 -0.708 -2.827 1.00 0.00 C ATOM 0 H PHE A 6 -7.876 1.087 -1.513 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.249 -1.180 -2.304 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.107 0.701 -0.901 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.165 1.724 -2.323 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.257 -1.802 -1.644 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.351 2.094 -2.974 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.526 -2.608 -2.130 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.621 1.291 -3.464 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.214 -1.061 -3.040 1.00 0.00 H new ATOM 77 N GLY A 7 -8.847 1.006 -4.740 1.00 0.00 N ATOM 78 CA GLY A 7 -8.908 1.146 -6.181 1.00 0.00 C ATOM 79 C GLY A 7 -7.618 0.723 -6.858 1.00 0.00 C ATOM 80 O GLY A 7 -7.312 1.176 -7.959 1.00 0.00 O ATOM 0 H GLY A 7 -8.457 1.809 -4.247 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.732 0.546 -6.567 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.124 2.184 -6.434 1.00 0.00 H new ATOM 84 N GLY A 8 -6.860 -0.151 -6.201 1.00 0.00 N ATOM 85 CA GLY A 8 -5.606 -0.636 -6.755 1.00 0.00 C ATOM 86 C GLY A 8 -4.468 0.373 -6.675 1.00 0.00 C ATOM 87 O GLY A 8 -3.304 -0.004 -6.575 1.00 0.00 O ATOM 0 H GLY A 8 -7.095 -0.535 -5.286 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.313 -1.543 -6.227 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.763 -0.911 -7.798 1.00 0.00 H new ATOM 91 N THR A 9 -4.795 1.653 -6.734 1.00 0.00 N ATOM 92 CA THR A 9 -3.788 2.701 -6.678 1.00 0.00 C ATOM 93 C THR A 9 -3.504 3.121 -5.237 1.00 0.00 C ATOM 94 O THR A 9 -4.393 3.082 -4.383 1.00 0.00 O ATOM 95 CB THR A 9 -4.239 3.930 -7.483 1.00 0.00 C ATOM 96 OG1 THR A 9 -4.974 3.505 -8.638 1.00 0.00 O ATOM 97 CG2 THR A 9 -3.046 4.765 -7.923 1.00 0.00 C ATOM 0 H THR A 9 -5.753 1.993 -6.821 1.00 0.00 H new ATOM 0 HA THR A 9 -2.874 2.296 -7.113 1.00 0.00 H new ATOM 0 HB THR A 9 -4.873 4.544 -6.843 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.262 4.290 -9.149 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.395 5.628 -8.490 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.497 5.106 -7.045 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.390 4.160 -8.549 1.00 0.00 H new ATOM 105 N CYS A 10 -2.270 3.534 -4.988 1.00 0.00 N ATOM 106 CA CYS A 10 -1.851 3.985 -3.667 1.00 0.00 C ATOM 107 C CYS A 10 -1.558 5.482 -3.704 1.00 0.00 C ATOM 108 O CYS A 10 -1.188 6.024 -4.751 1.00 0.00 O ATOM 109 CB CYS A 10 -0.614 3.214 -3.191 1.00 0.00 C ATOM 110 SG CYS A 10 -0.856 1.406 -3.085 1.00 0.00 S ATOM 0 H CYS A 10 -1.533 3.566 -5.692 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.660 3.793 -2.962 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.213 3.420 -3.871 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.321 3.589 -2.210 1.00 0.00 H new ATOM 115 N ASN A 11 -1.738 6.144 -2.575 1.00 0.00 N ATOM 116 CA ASN A 11 -1.512 7.581 -2.472 1.00 0.00 C ATOM 117 C ASN A 11 -0.055 7.870 -2.113 1.00 0.00 C ATOM 118 O ASN A 11 0.449 8.968 -2.351 1.00 0.00 O ATOM 119 CB ASN A 11 -2.451 8.180 -1.415 1.00 0.00 C ATOM 120 CG ASN A 11 -2.603 9.695 -1.510 1.00 0.00 C ATOM 121 OD1 ASN A 11 -1.956 10.317 -2.486 1.00 0.00 O flip ATOM 122 ND2 ASN A 11 -3.309 10.306 -0.710 1.00 0.00 N flip ATOM 0 H ASN A 11 -2.043 5.706 -1.706 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.724 8.041 -3.437 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.434 7.719 -1.514 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.077 7.924 -0.424 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.795 9.801 0.031 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.409 11.318 -0.787 1.00 0.00 H new ATOM 129 N THR A 12 0.617 6.887 -1.536 1.00 0.00 N ATOM 130 CA THR A 12 2.002 7.053 -1.133 1.00 0.00 C ATOM 131 C THR A 12 2.954 6.417 -2.145 1.00 0.00 C ATOM 132 O THR A 12 2.864 5.223 -2.443 1.00 0.00 O ATOM 133 CB THR A 12 2.242 6.412 0.246 1.00 0.00 C ATOM 134 OG1 THR A 12 1.150 6.717 1.119 1.00 0.00 O ATOM 135 CG2 THR A 12 3.541 6.904 0.860 1.00 0.00 C ATOM 0 H THR A 12 0.225 5.967 -1.337 1.00 0.00 H new ATOM 0 HA THR A 12 2.200 8.124 -1.083 1.00 0.00 H new ATOM 0 HB THR A 12 2.314 5.333 0.112 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.385 6.145 0.898 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.684 6.435 1.833 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.374 6.645 0.206 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.499 7.986 0.982 1.00 0.00 H new ATOM 143 N PRO A 13 3.890 7.218 -2.683 1.00 0.00 N ATOM 144 CA PRO A 13 4.874 6.745 -3.656 1.00 0.00 C ATOM 145 C PRO A 13 5.799 5.695 -3.052 1.00 0.00 C ATOM 146 O PRO A 13 6.265 5.838 -1.922 1.00 0.00 O ATOM 147 CB PRO A 13 5.660 8.007 -4.031 1.00 0.00 C ATOM 148 CG PRO A 13 5.434 8.953 -2.902 1.00 0.00 C ATOM 149 CD PRO A 13 4.062 8.648 -2.374 1.00 0.00 C ATOM 0 HA PRO A 13 4.405 6.264 -4.514 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.721 7.789 -4.156 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.307 8.426 -4.973 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.188 8.822 -2.126 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.501 9.987 -3.240 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.991 8.839 -1.303 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.300 9.259 -2.858 1.00 0.00 H new ATOM 157 N GLY A 14 6.049 4.632 -3.801 1.00 0.00 N ATOM 158 CA GLY A 14 6.900 3.574 -3.311 1.00 0.00 C ATOM 159 C GLY A 14 6.096 2.417 -2.763 1.00 0.00 C ATOM 160 O GLY A 14 6.587 1.292 -2.675 1.00 0.00 O ATOM 0 H GLY A 14 5.677 4.485 -4.739 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.542 3.221 -4.118 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.553 3.965 -2.531 1.00 0.00 H new ATOM 164 N CYS A 15 4.849 2.687 -2.402 1.00 0.00 N ATOM 165 CA CYS A 15 3.983 1.651 -1.871 1.00 0.00 C ATOM 166 C CYS A 15 3.282 0.919 -3.005 1.00 0.00 C ATOM 167 O CYS A 15 2.636 1.530 -3.855 1.00 0.00 O ATOM 168 CB CYS A 15 2.949 2.244 -0.909 1.00 0.00 C ATOM 169 SG CYS A 15 3.661 3.039 0.571 1.00 0.00 S ATOM 0 H CYS A 15 4.419 3.610 -2.468 1.00 0.00 H new ATOM 0 HA CYS A 15 4.599 0.942 -1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.350 2.978 -1.447 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.272 1.452 -0.590 1.00 0.00 H new ATOM 174 N SER A 16 3.416 -0.393 -3.001 1.00 0.00 N ATOM 175 CA SER A 16 2.805 -1.239 -4.006 1.00 0.00 C ATOM 176 C SER A 16 1.495 -1.783 -3.465 1.00 0.00 C ATOM 177 O SER A 16 1.399 -2.106 -2.284 1.00 0.00 O ATOM 178 CB SER A 16 3.755 -2.381 -4.366 1.00 0.00 C ATOM 179 OG SER A 16 5.043 -1.880 -4.680 1.00 0.00 O ATOM 0 H SER A 16 3.953 -0.903 -2.299 1.00 0.00 H new ATOM 0 HA SER A 16 2.605 -0.661 -4.908 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.824 -3.080 -3.532 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.358 -2.937 -5.216 1.00 0.00 H new ATOM 0 HG SER A 16 5.638 -2.625 -4.906 1.00 0.00 H new ATOM 185 N CYS A 17 0.481 -1.858 -4.304 1.00 0.00 N ATOM 186 CA CYS A 17 -0.810 -2.343 -3.853 1.00 0.00 C ATOM 187 C CYS A 17 -0.781 -3.829 -3.545 1.00 0.00 C ATOM 188 O CYS A 17 -0.461 -4.659 -4.395 1.00 0.00 O ATOM 189 CB CYS A 17 -1.899 -2.060 -4.882 1.00 0.00 C ATOM 190 SG CYS A 17 -3.559 -2.633 -4.379 1.00 0.00 S ATOM 0 H CYS A 17 0.523 -1.594 -5.288 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.039 -1.804 -2.934 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.937 -0.987 -5.070 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.630 -2.539 -5.823 1.00 0.00 H new ATOM 195 N THR A 18 -1.157 -4.144 -2.327 1.00 0.00 N ATOM 196 CA THR A 18 -1.243 -5.506 -1.854 1.00 0.00 C ATOM 197 C THR A 18 -2.613 -5.643 -1.219 1.00 0.00 C ATOM 198 O THR A 18 -2.738 -5.839 -0.010 1.00 0.00 O ATOM 199 CB THR A 18 -0.133 -5.829 -0.834 1.00 0.00 C ATOM 200 OG1 THR A 18 1.120 -5.328 -1.320 1.00 0.00 O ATOM 201 CG2 THR A 18 -0.020 -7.329 -0.603 1.00 0.00 C ATOM 0 H THR A 18 -1.416 -3.450 -1.626 1.00 0.00 H new ATOM 0 HA THR A 18 -1.108 -6.208 -2.676 1.00 0.00 H new ATOM 0 HB THR A 18 -0.387 -5.353 0.113 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.638 -4.963 -0.573 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.771 -7.527 0.121 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.967 -7.710 -0.220 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.217 -7.825 -1.544 1.00 0.00 H new ATOM 209 N TRP A 19 -3.626 -5.441 -2.070 1.00 0.00 N ATOM 210 CA TRP A 19 -5.039 -5.445 -1.691 1.00 0.00 C ATOM 211 C TRP A 19 -5.321 -6.316 -0.470 1.00 0.00 C ATOM 212 O TRP A 19 -4.966 -7.496 -0.435 1.00 0.00 O ATOM 213 CB TRP A 19 -5.892 -5.915 -2.873 1.00 0.00 C ATOM 214 CG TRP A 19 -7.175 -5.152 -3.017 1.00 0.00 C ATOM 215 CD1 TRP A 19 -7.422 -4.113 -3.869 1.00 0.00 C ATOM 216 CD2 TRP A 19 -8.377 -5.351 -2.267 1.00 0.00 C ATOM 217 NE1 TRP A 19 -8.713 -3.668 -3.706 1.00 0.00 N ATOM 218 CE2 TRP A 19 -9.317 -4.410 -2.725 1.00 0.00 C ATOM 219 CE3 TRP A 19 -8.750 -6.239 -1.257 1.00 0.00 C ATOM 220 CZ2 TRP A 19 -10.606 -4.334 -2.204 1.00 0.00 C ATOM 221 CZ3 TRP A 19 -10.025 -6.161 -0.736 1.00 0.00 C ATOM 222 CH2 TRP A 19 -10.942 -5.214 -1.211 1.00 0.00 C ATOM 0 H TRP A 19 -3.480 -5.266 -3.064 1.00 0.00 H new ATOM 0 HA TRP A 19 -5.301 -4.422 -1.421 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.314 -5.817 -3.792 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.119 -6.974 -2.751 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.708 -3.702 -4.568 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.150 -2.909 -4.230 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -8.051 -6.976 -0.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.315 -3.607 -2.570 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.321 -6.840 0.050 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -11.934 -5.178 -0.785 1.00 0.00 H new ATOM 233 N PRO A 20 -5.958 -5.734 0.560 1.00 0.00 N ATOM 234 CA PRO A 20 -6.398 -4.343 0.561 1.00 0.00 C ATOM 235 C PRO A 20 -5.442 -3.383 1.277 1.00 0.00 C ATOM 236 O PRO A 20 -5.892 -2.468 1.960 1.00 0.00 O ATOM 237 CB PRO A 20 -7.699 -4.450 1.351 1.00 0.00 C ATOM 238 CG PRO A 20 -7.455 -5.543 2.351 1.00 0.00 C ATOM 239 CD PRO A 20 -6.324 -6.396 1.817 1.00 0.00 C ATOM 0 HA PRO A 20 -6.473 -3.936 -0.447 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.940 -3.509 1.845 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.538 -4.691 0.699 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.195 -5.124 3.323 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.354 -6.142 2.493 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -5.485 -6.430 2.512 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.642 -7.425 1.651 1.00 0.00 H new ATOM 247 N ILE A 21 -4.136 -3.576 1.147 1.00 0.00 N ATOM 248 CA ILE A 21 -3.189 -2.699 1.825 1.00 0.00 C ATOM 249 C ILE A 21 -1.944 -2.438 0.980 1.00 0.00 C ATOM 250 O ILE A 21 -1.388 -3.341 0.367 1.00 0.00 O ATOM 251 CB ILE A 21 -2.753 -3.284 3.197 1.00 0.00 C ATOM 252 CG1 ILE A 21 -2.083 -4.652 3.016 1.00 0.00 C ATOM 253 CG2 ILE A 21 -3.945 -3.397 4.140 1.00 0.00 C ATOM 254 CD1 ILE A 21 -1.539 -5.241 4.301 1.00 0.00 C ATOM 0 H ILE A 21 -3.713 -4.318 0.589 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.711 -1.755 1.983 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.028 -2.601 3.640 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.805 -5.346 2.586 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.268 -4.555 2.298 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.616 -3.809 5.094 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.377 -2.409 4.301 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.696 -4.054 3.701 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.081 -6.208 4.093 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.792 -4.568 4.722 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.353 -5.371 5.015 1.00 0.00 H new ATOM 266 N CYS A 22 -1.509 -1.194 0.954 1.00 0.00 N ATOM 267 CA CYS A 22 -0.313 -0.827 0.199 1.00 0.00 C ATOM 268 C CYS A 22 0.939 -1.131 1.014 1.00 0.00 C ATOM 269 O CYS A 22 0.998 -0.860 2.216 1.00 0.00 O ATOM 270 CB CYS A 22 -0.327 0.648 -0.189 1.00 0.00 C ATOM 271 SG CYS A 22 -1.716 1.125 -1.265 1.00 0.00 S ATOM 0 H CYS A 22 -1.958 -0.419 1.442 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.306 -1.420 -0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.362 1.250 0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.608 0.888 -0.695 1.00 0.00 H new ATOM 276 N THR A 23 1.928 -1.700 0.354 1.00 0.00 N ATOM 277 CA THR A 23 3.183 -2.059 0.992 1.00 0.00 C ATOM 278 C THR A 23 4.367 -1.477 0.227 1.00 0.00 C ATOM 279 O THR A 23 4.543 -1.750 -0.957 1.00 0.00 O ATOM 280 CB THR A 23 3.348 -3.594 1.061 1.00 0.00 C ATOM 281 OG1 THR A 23 3.273 -4.155 -0.255 1.00 0.00 O ATOM 282 CG2 THR A 23 2.279 -4.225 1.940 1.00 0.00 C ATOM 0 H THR A 23 1.886 -1.927 -0.639 1.00 0.00 H new ATOM 0 HA THR A 23 3.161 -1.648 2.001 1.00 0.00 H new ATOM 0 HB THR A 23 4.324 -3.806 1.497 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.626 -3.512 -0.905 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.422 -5.305 1.968 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.354 -3.822 2.950 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.293 -4.000 1.532 1.00 0.00 H new ATOM 290 N ARG A 24 5.202 -0.698 0.896 1.00 0.00 N ATOM 291 CA ARG A 24 6.363 -0.138 0.243 1.00 0.00 C ATOM 292 C ARG A 24 7.535 -1.072 0.462 1.00 0.00 C ATOM 293 O ARG A 24 7.834 -1.435 1.600 1.00 0.00 O ATOM 294 CB ARG A 24 6.681 1.269 0.756 1.00 0.00 C ATOM 295 CG ARG A 24 7.143 1.333 2.202 1.00 0.00 C ATOM 296 CD ARG A 24 8.192 2.418 2.391 1.00 0.00 C ATOM 297 NE ARG A 24 9.362 2.184 1.544 1.00 0.00 N ATOM 298 CZ ARG A 24 10.451 2.948 1.522 1.00 0.00 C ATOM 299 NH1 ARG A 24 10.537 4.025 2.298 1.00 0.00 N ATOM 300 NH2 ARG A 24 11.453 2.627 0.712 1.00 0.00 N ATOM 0 H ARG A 24 5.096 -0.444 1.878 1.00 0.00 H new ATOM 0 HA ARG A 24 6.159 -0.040 -0.823 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.454 1.705 0.123 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.792 1.890 0.646 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.290 1.529 2.852 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.555 0.368 2.499 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.759 3.390 2.155 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.499 2.451 3.436 1.00 0.00 H new ATOM 0 HE ARG A 24 9.341 1.374 0.924 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.764 4.271 2.917 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.376 4.605 2.274 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.383 1.803 0.116 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.293 3.205 0.686 1.00 0.00 H new ATOM 314 N ASP A 25 8.172 -1.483 -0.627 1.00 0.00 N ATOM 315 CA ASP A 25 9.306 -2.404 -0.563 1.00 0.00 C ATOM 316 C ASP A 25 8.875 -3.706 0.117 1.00 0.00 C ATOM 317 O ASP A 25 9.683 -4.407 0.723 1.00 0.00 O ATOM 318 CB ASP A 25 10.488 -1.780 0.204 1.00 0.00 C ATOM 319 CG ASP A 25 10.914 -0.424 -0.338 1.00 0.00 C ATOM 320 OD1 ASP A 25 10.077 0.506 -0.352 1.00 0.00 O ATOM 321 OD2 ASP A 25 12.089 -0.269 -0.716 1.00 0.00 O ATOM 0 H ASP A 25 7.923 -1.192 -1.572 1.00 0.00 H new ATOM 0 HA ASP A 25 9.635 -2.613 -1.581 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.214 -1.673 1.254 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.338 -2.462 0.164 1.00 0.00 H new ATOM 326 N GLY A 26 7.581 -4.012 0.014 1.00 0.00 N ATOM 327 CA GLY A 26 7.041 -5.211 0.624 1.00 0.00 C ATOM 328 C GLY A 26 6.692 -5.016 2.090 1.00 0.00 C ATOM 329 O GLY A 26 6.276 -5.956 2.765 1.00 0.00 O ATOM 0 H GLY A 26 6.896 -3.444 -0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.148 -5.520 0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.766 -6.019 0.532 1.00 0.00 H new ATOM 333 N LEU A 27 6.856 -3.796 2.588 1.00 0.00 N ATOM 334 CA LEU A 27 6.554 -3.497 3.979 1.00 0.00 C ATOM 335 C LEU A 27 5.222 -2.763 4.100 1.00 0.00 C ATOM 336 O LEU A 27 5.039 -1.684 3.527 1.00 0.00 O ATOM 337 CB LEU A 27 7.670 -2.650 4.599 1.00 0.00 C ATOM 338 CG LEU A 27 9.059 -3.293 4.587 1.00 0.00 C ATOM 339 CD1 LEU A 27 10.094 -2.328 5.146 1.00 0.00 C ATOM 340 CD2 LEU A 27 9.057 -4.590 5.384 1.00 0.00 C ATOM 0 H LEU A 27 7.196 -3.000 2.048 1.00 0.00 H new ATOM 0 HA LEU A 27 6.482 -4.442 4.518 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.722 -1.700 4.066 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.401 -2.423 5.631 1.00 0.00 H new ATOM 0 HG LEU A 27 9.321 -3.525 3.555 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.077 -2.800 5.131 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.116 -1.425 4.537 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.832 -2.068 6.172 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.053 -5.031 5.363 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.774 -4.383 6.416 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.343 -5.286 4.944 1.00 0.00 H new ATOM 352 N PRO A 28 4.271 -3.336 4.855 1.00 0.00 N ATOM 353 CA PRO A 28 2.946 -2.747 5.066 1.00 0.00 C ATOM 354 C PRO A 28 2.976 -1.600 6.068 1.00 0.00 C ATOM 355 O PRO A 28 2.157 -1.528 6.980 1.00 0.00 O ATOM 356 CB PRO A 28 2.103 -3.914 5.610 1.00 0.00 C ATOM 357 CG PRO A 28 2.991 -5.119 5.581 1.00 0.00 C ATOM 358 CD PRO A 28 4.403 -4.608 5.568 1.00 0.00 C ATOM 0 HA PRO A 28 2.548 -2.316 4.148 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.760 -3.707 6.624 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.214 -4.070 4.999 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.815 -5.751 6.451 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.791 -5.727 4.699 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.794 -4.470 6.576 1.00 0.00 H new ATOM 0 HD3 PRO A 28 5.078 -5.293 5.055 1.00 0.00 H new ATOM 366 N VAL A 29 3.931 -0.707 5.886 1.00 0.00 N ATOM 367 CA VAL A 29 4.088 0.441 6.763 1.00 0.00 C ATOM 368 C VAL A 29 3.252 1.615 6.258 1.00 0.00 C ATOM 369 O VAL A 29 2.987 2.567 6.987 1.00 0.00 O ATOM 370 CB VAL A 29 5.576 0.850 6.894 1.00 0.00 C ATOM 371 CG1 VAL A 29 6.116 1.389 5.578 1.00 0.00 C ATOM 372 CG2 VAL A 29 5.771 1.860 8.015 1.00 0.00 C ATOM 0 H VAL A 29 4.616 -0.755 5.132 1.00 0.00 H new ATOM 0 HA VAL A 29 3.732 0.158 7.754 1.00 0.00 H new ATOM 0 HB VAL A 29 6.143 -0.046 7.147 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.163 1.668 5.701 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.033 0.621 4.809 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.540 2.265 5.280 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.825 2.129 8.083 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.182 2.753 7.807 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.446 1.423 8.959 1.00 0.00 H new