USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 223 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 2 8.818 6.212 1.212 1.00 0.00 N ATOM 2 CA GLU A 2 8.661 6.999 2.434 1.00 0.00 C ATOM 3 C GLU A 2 7.766 8.211 2.180 1.00 0.00 C ATOM 4 O GLU A 2 7.847 8.839 1.120 1.00 0.00 O ATOM 5 CB GLU A 2 10.033 7.448 2.955 1.00 0.00 C ATOM 6 CG GLU A 2 10.100 7.600 4.469 1.00 0.00 C ATOM 7 CD GLU A 2 11.468 8.046 4.949 1.00 0.00 C ATOM 8 OE1 GLU A 2 11.693 9.270 5.046 1.00 0.00 O ATOM 9 OE2 GLU A 2 12.313 7.171 5.230 1.00 0.00 O ATOM 0 HA GLU A 2 8.187 6.374 3.191 1.00 0.00 H new ATOM 0 HB2 GLU A 2 10.785 6.725 2.639 1.00 0.00 H new ATOM 0 HB3 GLU A 2 10.292 8.400 2.492 1.00 0.00 H new ATOM 0 HG2 GLU A 2 9.352 8.324 4.792 1.00 0.00 H new ATOM 0 HG3 GLU A 2 9.846 6.649 4.938 1.00 0.00 H new ATOM 16 N GLY A 3 6.917 8.525 3.164 1.00 0.00 N ATOM 17 CA GLY A 3 6.009 9.657 3.052 1.00 0.00 C ATOM 18 C GLY A 3 4.939 9.650 4.127 1.00 0.00 C ATOM 19 O GLY A 3 5.171 10.132 5.240 1.00 0.00 O ATOM 0 H GLY A 3 6.844 8.010 4.041 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.579 10.584 3.117 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.534 9.643 2.071 1.00 0.00 H new ATOM 23 N GLU A 4 3.766 9.100 3.786 1.00 0.00 N ATOM 24 CA GLU A 4 2.635 9.018 4.712 1.00 0.00 C ATOM 25 C GLU A 4 1.842 7.735 4.474 1.00 0.00 C ATOM 26 O GLU A 4 0.932 7.682 3.638 1.00 0.00 O ATOM 27 CB GLU A 4 1.730 10.250 4.592 1.00 0.00 C ATOM 28 CG GLU A 4 2.208 11.418 5.433 1.00 0.00 C ATOM 29 CD GLU A 4 1.370 12.666 5.235 1.00 0.00 C ATOM 30 OE1 GLU A 4 1.705 13.471 4.341 1.00 0.00 O ATOM 31 OE2 GLU A 4 0.378 12.838 5.975 1.00 0.00 O ATOM 0 H GLU A 4 3.578 8.702 2.866 1.00 0.00 H new ATOM 0 HA GLU A 4 3.030 8.995 5.728 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.680 10.557 3.547 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.718 9.982 4.894 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.187 11.135 6.485 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.246 11.639 5.183 1.00 0.00 H new ATOM 38 N CYS A 5 2.228 6.701 5.213 1.00 0.00 N ATOM 39 CA CYS A 5 1.589 5.389 5.131 1.00 0.00 C ATOM 40 C CYS A 5 0.994 4.978 6.473 1.00 0.00 C ATOM 41 O CYS A 5 1.218 5.639 7.493 1.00 0.00 O ATOM 42 CB CYS A 5 2.595 4.336 4.661 1.00 0.00 C ATOM 43 SG CYS A 5 4.117 4.241 5.665 1.00 0.00 S ATOM 0 H CYS A 5 2.993 6.747 5.886 1.00 0.00 H new ATOM 0 HA CYS A 5 0.778 5.458 4.406 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.110 3.360 4.667 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.869 4.549 3.628 1.00 0.00 H new ATOM 48 N SER A 6 0.236 3.873 6.457 1.00 0.00 N ATOM 49 CA SER A 6 -0.406 3.342 7.662 1.00 0.00 C ATOM 50 C SER A 6 -0.612 1.828 7.544 1.00 0.00 C ATOM 51 O SER A 6 -0.649 1.314 6.421 1.00 0.00 O ATOM 52 CB SER A 6 -1.760 4.023 7.900 1.00 0.00 C ATOM 53 OG SER A 6 -1.601 5.412 8.129 1.00 0.00 O ATOM 0 H SER A 6 0.053 3.328 5.615 1.00 0.00 H new ATOM 0 HA SER A 6 0.251 3.548 8.507 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.406 3.866 7.036 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.255 3.565 8.756 1.00 0.00 H new ATOM 0 HG SER A 6 -2.479 5.822 8.276 1.00 0.00 H new ATOM 59 N PRO A 7 -0.748 1.068 8.688 1.00 0.00 N ATOM 60 CA PRO A 7 -0.991 -0.388 8.629 1.00 0.00 C ATOM 61 C PRO A 7 -2.277 -0.672 7.859 1.00 0.00 C ATOM 62 O PRO A 7 -3.390 -0.511 8.374 1.00 0.00 O ATOM 63 CB PRO A 7 -1.115 -0.815 10.094 1.00 0.00 C ATOM 64 CG PRO A 7 -0.459 0.271 10.874 1.00 0.00 C ATOM 65 CD PRO A 7 -0.673 1.540 10.093 1.00 0.00 C ATOM 0 HA PRO A 7 -0.198 -0.931 8.115 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.159 -0.932 10.383 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.627 -1.774 10.267 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.893 0.350 11.871 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.604 0.069 11.004 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.588 2.049 10.396 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.146 2.244 10.238 1.00 0.00 H new ATOM 73 N LEU A 8 -2.095 -1.078 6.596 1.00 0.00 N ATOM 74 CA LEU A 8 -3.195 -1.322 5.651 1.00 0.00 C ATOM 75 C LEU A 8 -4.018 -0.046 5.474 1.00 0.00 C ATOM 76 O LEU A 8 -4.976 0.215 6.216 1.00 0.00 O ATOM 77 CB LEU A 8 -4.075 -2.509 6.071 1.00 0.00 C ATOM 78 CG LEU A 8 -4.118 -3.656 5.062 1.00 0.00 C ATOM 79 CD1 LEU A 8 -2.856 -4.504 5.156 1.00 0.00 C ATOM 80 CD2 LEU A 8 -5.360 -4.496 5.279 1.00 0.00 C ATOM 0 H LEU A 8 -1.172 -1.248 6.197 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.759 -1.596 4.690 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.712 -2.894 7.024 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.091 -2.151 6.238 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.161 -3.237 4.057 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.907 -5.315 4.429 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.984 -3.884 4.947 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.772 -4.921 6.159 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.380 -5.310 4.554 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.349 -4.908 6.288 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -6.246 -3.875 5.151 1.00 0.00 H new ATOM 92 N GLY A 9 -3.604 0.748 4.491 1.00 0.00 N ATOM 93 CA GLY A 9 -4.255 2.021 4.223 1.00 0.00 C ATOM 94 C GLY A 9 -3.732 2.716 2.980 1.00 0.00 C ATOM 95 O GLY A 9 -4.420 2.728 1.955 1.00 0.00 O ATOM 0 H GLY A 9 -2.824 0.532 3.871 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.327 1.856 4.114 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.119 2.678 5.082 1.00 0.00 H new ATOM 99 N GLU A 10 -2.517 3.300 3.058 1.00 0.00 N ATOM 100 CA GLU A 10 -1.934 4.010 1.910 1.00 0.00 C ATOM 101 C GLU A 10 -1.331 3.030 0.875 1.00 0.00 C ATOM 102 O GLU A 10 -0.300 2.404 1.146 1.00 0.00 O ATOM 103 CB GLU A 10 -0.874 5.009 2.397 1.00 0.00 C ATOM 104 CG GLU A 10 -0.709 6.234 1.500 1.00 0.00 C ATOM 105 CD GLU A 10 -1.789 7.280 1.717 1.00 0.00 C ATOM 106 OE1 GLU A 10 -2.831 7.209 1.033 1.00 0.00 O ATOM 107 OE2 GLU A 10 -1.591 8.169 2.573 1.00 0.00 O ATOM 0 H GLU A 10 -1.931 3.292 3.893 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.733 4.555 1.408 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.138 5.341 3.401 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.085 4.496 2.473 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.267 6.684 1.685 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.722 5.918 0.457 1.00 0.00 H new ATOM 114 N PRO A 11 -1.972 2.870 -0.334 1.00 0.00 N ATOM 115 CA PRO A 11 -1.476 1.962 -1.398 1.00 0.00 C ATOM 116 C PRO A 11 -0.118 2.395 -1.976 1.00 0.00 C ATOM 117 O PRO A 11 0.442 3.413 -1.561 1.00 0.00 O ATOM 118 CB PRO A 11 -2.565 2.039 -2.486 1.00 0.00 C ATOM 119 CG PRO A 11 -3.760 2.610 -1.811 1.00 0.00 C ATOM 120 CD PRO A 11 -3.234 3.530 -0.752 1.00 0.00 C ATOM 0 HA PRO A 11 -1.308 0.958 -1.010 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.246 2.668 -3.317 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.780 1.053 -2.897 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.388 3.149 -2.520 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.375 1.823 -1.374 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.056 4.533 -1.141 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.932 3.630 0.079 1.00 0.00 H new ATOM 128 N CYS A 12 0.395 1.607 -2.935 1.00 0.00 N ATOM 129 CA CYS A 12 1.682 1.888 -3.582 1.00 0.00 C ATOM 130 C CYS A 12 1.521 2.781 -4.818 1.00 0.00 C ATOM 131 O CYS A 12 2.501 3.354 -5.300 1.00 0.00 O ATOM 132 CB CYS A 12 2.372 0.579 -3.974 1.00 0.00 C ATOM 133 SG CYS A 12 2.940 -0.415 -2.557 1.00 0.00 S ATOM 0 H CYS A 12 -0.067 0.766 -3.279 1.00 0.00 H new ATOM 0 HA CYS A 12 2.298 2.426 -2.862 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.682 -0.019 -4.570 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.227 0.808 -4.610 1.00 0.00 H new ATOM 138 N ALA A 13 0.284 2.889 -5.319 1.00 0.00 N ATOM 139 CA ALA A 13 -0.010 3.712 -6.489 1.00 0.00 C ATOM 140 C ALA A 13 -0.886 4.906 -6.111 1.00 0.00 C ATOM 141 O ALA A 13 -2.049 4.741 -5.724 1.00 0.00 O ATOM 142 CB ALA A 13 -0.675 2.871 -7.572 1.00 0.00 C ATOM 0 H ALA A 13 -0.529 2.413 -4.928 1.00 0.00 H new ATOM 0 HA ALA A 13 0.930 4.101 -6.882 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.889 3.497 -8.439 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.007 2.061 -7.865 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.605 2.453 -7.188 1.00 0.00 H new ATOM 148 N GLY A 14 -0.305 6.106 -6.214 1.00 0.00 N ATOM 149 CA GLY A 14 -1.022 7.328 -5.887 1.00 0.00 C ATOM 150 C GLY A 14 -0.196 8.569 -6.157 1.00 0.00 C ATOM 151 O GLY A 14 -0.415 9.262 -7.155 1.00 0.00 O ATOM 0 H GLY A 14 0.657 6.250 -6.521 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.943 7.373 -6.469 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.310 7.307 -4.836 1.00 0.00 H new ATOM 155 N ASN A 15 0.753 8.842 -5.258 1.00 0.00 N ATOM 156 CA ASN A 15 1.638 10.003 -5.376 1.00 0.00 C ATOM 157 C ASN A 15 2.945 9.674 -6.136 1.00 0.00 C ATOM 158 O ASN A 15 3.396 10.498 -6.936 1.00 0.00 O ATOM 159 CB ASN A 15 1.955 10.575 -3.988 1.00 0.00 C ATOM 160 CG ASN A 15 2.278 12.060 -4.022 1.00 0.00 C ATOM 161 OD1 ASN A 15 1.391 12.903 -3.895 1.00 0.00 O ATOM 162 ND2 ASN A 15 3.554 12.384 -4.195 1.00 0.00 N ATOM 0 H ASN A 15 0.929 8.268 -4.433 1.00 0.00 H new ATOM 0 HA ASN A 15 1.108 10.753 -5.962 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.103 10.408 -3.328 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.800 10.034 -3.561 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.831 13.365 -4.227 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.257 11.652 -4.296 1.00 0.00 H new ATOM 169 N PRO A 16 3.584 8.481 -5.912 1.00 0.00 N ATOM 170 CA PRO A 16 3.126 7.441 -4.976 1.00 0.00 C ATOM 171 C PRO A 16 3.598 7.675 -3.538 1.00 0.00 C ATOM 172 O PRO A 16 4.698 8.188 -3.316 1.00 0.00 O ATOM 173 CB PRO A 16 3.746 6.147 -5.537 1.00 0.00 C ATOM 174 CG PRO A 16 4.584 6.555 -6.716 1.00 0.00 C ATOM 175 CD PRO A 16 4.805 8.037 -6.600 1.00 0.00 C ATOM 0 HA PRO A 16 2.038 7.420 -4.911 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.354 5.649 -4.782 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.970 5.443 -5.837 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.534 6.021 -6.718 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.080 6.311 -7.651 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.703 8.271 -6.028 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.917 8.509 -7.576 1.00 0.00 H new ATOM 183 N TRP A 17 2.751 7.292 -2.574 1.00 0.00 N ATOM 184 CA TRP A 17 3.065 7.451 -1.148 1.00 0.00 C ATOM 185 C TRP A 17 3.726 6.193 -0.581 1.00 0.00 C ATOM 186 O TRP A 17 4.768 6.279 0.078 1.00 0.00 O ATOM 187 CB TRP A 17 1.801 7.792 -0.346 1.00 0.00 C ATOM 188 CG TRP A 17 1.211 9.135 -0.677 1.00 0.00 C ATOM 189 CD1 TRP A 17 0.077 9.368 -1.401 1.00 0.00 C ATOM 190 CD2 TRP A 17 1.719 10.426 -0.299 1.00 0.00 C ATOM 191 NE1 TRP A 17 -0.152 10.720 -1.498 1.00 0.00 N ATOM 192 CE2 TRP A 17 0.841 11.389 -0.832 1.00 0.00 C ATOM 193 CE3 TRP A 17 2.830 10.861 0.435 1.00 0.00 C ATOM 194 CZ2 TRP A 17 1.037 12.757 -0.652 1.00 0.00 C ATOM 195 CZ3 TRP A 17 3.022 12.219 0.611 1.00 0.00 C ATOM 196 CH2 TRP A 17 2.130 13.152 0.070 1.00 0.00 C ATOM 0 H TRP A 17 1.841 6.869 -2.756 1.00 0.00 H new ATOM 0 HA TRP A 17 3.770 8.277 -1.057 1.00 0.00 H new ATOM 0 HB2 TRP A 17 1.050 7.022 -0.526 1.00 0.00 H new ATOM 0 HB3 TRP A 17 2.039 7.763 0.717 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -0.549 8.602 -1.834 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -0.935 11.155 -1.987 1.00 0.00 H new ATOM 0 HE3 TRP A 17 3.524 10.149 0.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 0.350 13.480 -1.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 3.875 12.566 1.176 1.00 0.00 H new ATOM 0 HH2 TRP A 17 2.308 14.206 0.226 1.00 0.00 H new ATOM 207 N GLY A 18 3.112 5.033 -0.842 1.00 0.00 N ATOM 208 CA GLY A 18 3.647 3.764 -0.365 1.00 0.00 C ATOM 209 C GLY A 18 2.992 3.278 0.911 1.00 0.00 C ATOM 210 O GLY A 18 2.401 4.065 1.654 1.00 0.00 O ATOM 0 H GLY A 18 2.248 4.953 -1.379 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.519 3.009 -1.141 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.719 3.870 -0.197 1.00 0.00 H new ATOM 214 N CYS A 19 3.096 1.966 1.147 1.00 0.00 N ATOM 215 CA CYS A 19 2.547 1.327 2.341 1.00 0.00 C ATOM 216 C CYS A 19 3.664 1.105 3.354 1.00 0.00 C ATOM 217 O CYS A 19 4.788 0.755 2.981 1.00 0.00 O ATOM 218 CB CYS A 19 1.898 -0.011 1.972 1.00 0.00 C ATOM 219 SG CYS A 19 0.137 -0.149 2.424 1.00 0.00 S ATOM 0 H CYS A 19 3.564 1.319 0.513 1.00 0.00 H new ATOM 0 HA CYS A 19 1.786 1.973 2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.997 -0.164 0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.449 -0.814 2.461 1.00 0.00 H new ATOM 224 N CYS A 20 3.345 1.308 4.636 1.00 0.00 N ATOM 225 CA CYS A 20 4.312 1.151 5.736 1.00 0.00 C ATOM 226 C CYS A 20 4.887 -0.280 5.809 1.00 0.00 C ATOM 227 O CYS A 20 4.250 -1.215 5.316 1.00 0.00 O ATOM 228 CB CYS A 20 3.639 1.525 7.060 1.00 0.00 C ATOM 229 SG CYS A 20 3.541 3.322 7.392 1.00 0.00 S ATOM 0 H CYS A 20 2.413 1.585 4.944 1.00 0.00 H new ATOM 0 HA CYS A 20 5.151 1.819 5.545 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.630 1.113 7.067 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.184 1.049 7.875 1.00 0.00 H new ATOM 234 N PRO A 21 6.109 -0.475 6.419 1.00 0.00 N ATOM 235 CA PRO A 21 6.766 -1.802 6.540 1.00 0.00 C ATOM 236 C PRO A 21 5.842 -2.903 7.066 1.00 0.00 C ATOM 237 O PRO A 21 5.021 -2.665 7.957 1.00 0.00 O ATOM 238 CB PRO A 21 7.918 -1.559 7.534 1.00 0.00 C ATOM 239 CG PRO A 21 7.693 -0.192 8.090 1.00 0.00 C ATOM 240 CD PRO A 21 6.963 0.568 7.026 1.00 0.00 C ATOM 0 HA PRO A 21 7.088 -2.159 5.562 1.00 0.00 H new ATOM 0 HB2 PRO A 21 7.916 -2.308 8.326 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.885 -1.624 7.035 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.109 -0.235 9.009 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.639 0.291 8.336 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.373 1.384 7.442 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.646 1.007 6.299 1.00 0.00 H new ATOM 248 N GLY A 22 5.996 -4.102 6.497 1.00 0.00 N ATOM 249 CA GLY A 22 5.170 -5.238 6.880 1.00 0.00 C ATOM 250 C GLY A 22 4.055 -5.498 5.881 1.00 0.00 C ATOM 251 O GLY A 22 3.627 -6.643 5.706 1.00 0.00 O ATOM 0 H GLY A 22 6.684 -4.305 5.772 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.795 -6.127 6.965 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.739 -5.056 7.864 1.00 0.00 H new ATOM 255 N CYS A 23 3.590 -4.424 5.231 1.00 0.00 N ATOM 256 CA CYS A 23 2.522 -4.505 4.236 1.00 0.00 C ATOM 257 C CYS A 23 3.089 -4.443 2.820 1.00 0.00 C ATOM 258 O CYS A 23 3.968 -3.625 2.536 1.00 0.00 O ATOM 259 CB CYS A 23 1.535 -3.349 4.428 1.00 0.00 C ATOM 260 SG CYS A 23 1.038 -3.061 6.156 1.00 0.00 S ATOM 0 H CYS A 23 3.944 -3.479 5.382 1.00 0.00 H new ATOM 0 HA CYS A 23 2.009 -5.457 4.372 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.983 -2.436 4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.642 -3.547 3.835 1.00 0.00 H new ATOM 265 N ILE A 24 2.581 -5.313 1.943 1.00 0.00 N ATOM 266 CA ILE A 24 3.014 -5.352 0.541 1.00 0.00 C ATOM 267 C ILE A 24 1.838 -5.066 -0.400 1.00 0.00 C ATOM 268 O ILE A 24 0.676 -5.235 -0.020 1.00 0.00 O ATOM 269 CB ILE A 24 3.694 -6.702 0.155 1.00 0.00 C ATOM 270 CG1 ILE A 24 2.920 -7.927 0.678 1.00 0.00 C ATOM 271 CG2 ILE A 24 5.126 -6.732 0.668 1.00 0.00 C ATOM 272 CD1 ILE A 24 1.902 -8.474 -0.303 1.00 0.00 C ATOM 0 H ILE A 24 1.867 -6.002 2.179 1.00 0.00 H new ATOM 0 HA ILE A 24 3.765 -4.570 0.428 1.00 0.00 H new ATOM 0 HB ILE A 24 3.691 -6.761 -0.933 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.631 -8.715 0.926 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.410 -7.655 1.602 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.591 -7.679 0.393 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.688 -5.909 0.226 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.126 -6.629 1.753 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.398 -9.335 0.137 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.167 -7.702 -0.533 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.407 -8.779 -1.219 1.00 0.00 H new ATOM 284 N CYS A 25 2.155 -4.637 -1.624 1.00 0.00 N ATOM 285 CA CYS A 25 1.135 -4.313 -2.623 1.00 0.00 C ATOM 286 C CYS A 25 1.064 -5.379 -3.710 1.00 0.00 C ATOM 287 O CYS A 25 2.094 -5.877 -4.173 1.00 0.00 O ATOM 288 CB CYS A 25 1.424 -2.949 -3.253 1.00 0.00 C ATOM 289 SG CYS A 25 1.328 -1.554 -2.084 1.00 0.00 S ATOM 0 H CYS A 25 3.113 -4.506 -1.947 1.00 0.00 H new ATOM 0 HA CYS A 25 0.171 -4.279 -2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.419 -2.969 -3.697 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.717 -2.778 -4.065 1.00 0.00 H new ATOM 294 N ILE A 26 -0.168 -5.721 -4.110 1.00 0.00 N ATOM 295 CA ILE A 26 -0.411 -6.721 -5.148 1.00 0.00 C ATOM 296 C ILE A 26 -0.558 -6.040 -6.515 1.00 0.00 C ATOM 297 O ILE A 26 0.153 -6.379 -7.465 1.00 0.00 O ATOM 298 CB ILE A 26 -1.686 -7.581 -4.848 1.00 0.00 C ATOM 299 CG1 ILE A 26 -1.933 -7.785 -3.322 1.00 0.00 C ATOM 300 CG2 ILE A 26 -1.609 -8.929 -5.564 1.00 0.00 C ATOM 301 CD1 ILE A 26 -0.795 -8.437 -2.536 1.00 0.00 C ATOM 0 H ILE A 26 -1.018 -5.312 -3.723 1.00 0.00 H new ATOM 0 HA ILE A 26 0.449 -7.391 -5.160 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.538 -7.021 -5.233 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.145 -6.813 -2.876 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.828 -8.394 -3.198 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.504 -9.510 -5.342 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.539 -8.766 -6.640 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.729 -9.473 -5.222 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.081 -8.527 -1.488 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.593 -9.428 -2.943 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.101 -7.822 -2.616 1.00 0.00 H new ATOM 313 N TRP A 27 -1.494 -5.072 -6.594 1.00 0.00 N ATOM 314 CA TRP A 27 -1.779 -4.292 -7.822 1.00 0.00 C ATOM 315 C TRP A 27 -2.163 -5.186 -9.021 1.00 0.00 C ATOM 316 O TRP A 27 -2.007 -4.795 -10.186 1.00 0.00 O ATOM 317 CB TRP A 27 -0.585 -3.353 -8.161 1.00 0.00 C ATOM 318 CG TRP A 27 -0.870 -2.267 -9.183 1.00 0.00 C ATOM 319 CD1 TRP A 27 -2.051 -1.599 -9.392 1.00 0.00 C ATOM 320 CD2 TRP A 27 0.064 -1.718 -10.130 1.00 0.00 C ATOM 321 NE1 TRP A 27 -1.906 -0.684 -10.404 1.00 0.00 N ATOM 322 CE2 TRP A 27 -0.621 -0.736 -10.871 1.00 0.00 C ATOM 323 CE3 TRP A 27 1.412 -1.961 -10.425 1.00 0.00 C ATOM 324 CZ2 TRP A 27 -0.007 -0.001 -11.882 1.00 0.00 C ATOM 325 CZ3 TRP A 27 2.019 -1.231 -11.428 1.00 0.00 C ATOM 326 CH2 TRP A 27 1.311 -0.261 -12.146 1.00 0.00 C ATOM 0 H TRP A 27 -2.079 -4.805 -5.802 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.654 -3.674 -7.618 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -0.247 -2.879 -7.240 1.00 0.00 H new ATOM 0 HB3 TRP A 27 0.240 -3.963 -8.527 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -2.963 -1.769 -8.839 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -2.638 -0.065 -10.752 1.00 0.00 H new ATOM 0 HE3 TRP A 27 1.968 -2.707 -9.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -0.551 0.748 -12.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.058 -1.412 -11.662 1.00 0.00 H new ATOM 0 HH2 TRP A 27 1.814 0.294 -12.924 1.00 0.00 H new ATOM 337 N GLN A 28 -2.686 -6.375 -8.717 1.00 0.00 N ATOM 338 CA GLN A 28 -3.131 -7.314 -9.748 1.00 0.00 C ATOM 339 C GLN A 28 -4.648 -7.192 -9.928 1.00 0.00 C ATOM 340 O GLN A 28 -5.291 -8.007 -10.602 1.00 0.00 O ATOM 341 CB GLN A 28 -2.719 -8.750 -9.381 1.00 0.00 C ATOM 342 CG GLN A 28 -2.608 -9.691 -10.575 1.00 0.00 C ATOM 343 CD GLN A 28 -2.199 -11.095 -10.176 1.00 0.00 C ATOM 344 OE1 GLN A 28 -3.045 -11.944 -9.895 1.00 0.00 O ATOM 345 NE2 GLN A 28 -0.896 -11.346 -10.147 1.00 0.00 N ATOM 0 H GLN A 28 -2.812 -6.711 -7.762 1.00 0.00 H new ATOM 0 HA GLN A 28 -2.651 -7.070 -10.696 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.759 -8.720 -8.865 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.446 -9.157 -8.678 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.566 -9.729 -11.093 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.880 -9.291 -11.281 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -0.230 -10.612 -10.388 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -0.561 -12.273 -9.884 1.00 0.00 H new ATOM 354 N LEU A 29 -5.186 -6.136 -9.317 1.00 0.00 N ATOM 355 CA LEU A 29 -6.615 -5.818 -9.355 1.00 0.00 C ATOM 356 C LEU A 29 -6.821 -4.303 -9.315 1.00 0.00 C ATOM 357 O LEU A 29 -7.530 -3.748 -10.160 1.00 0.00 O ATOM 358 CB LEU A 29 -7.372 -6.480 -8.187 1.00 0.00 C ATOM 359 CG LEU A 29 -7.449 -8.009 -8.231 1.00 0.00 C ATOM 360 CD1 LEU A 29 -6.361 -8.627 -7.365 1.00 0.00 C ATOM 361 CD2 LEU A 29 -8.823 -8.485 -7.782 1.00 0.00 C ATOM 0 H LEU A 29 -4.636 -5.469 -8.775 1.00 0.00 H new ATOM 0 HA LEU A 29 -7.018 -6.214 -10.287 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.893 -6.185 -7.253 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -8.387 -6.083 -8.164 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.290 -8.331 -9.260 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.433 -9.714 -7.410 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.383 -8.313 -7.730 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.486 -8.298 -6.334 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -8.861 -9.574 -7.819 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -9.009 -8.150 -6.761 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.585 -8.073 -8.443 1.00 0.00 H new ATOM 373 N THR A 30 -6.194 -3.644 -8.326 1.00 0.00 N ATOM 374 CA THR A 30 -6.301 -2.198 -8.157 1.00 0.00 C ATOM 375 C THR A 30 -5.018 -1.575 -7.606 1.00 0.00 C ATOM 376 O THR A 30 -4.510 -0.613 -8.183 1.00 0.00 O ATOM 377 CB THR A 30 -7.467 -1.827 -7.218 1.00 0.00 C ATOM 378 OG1 THR A 30 -7.826 -2.942 -6.388 1.00 0.00 O ATOM 379 CG2 THR A 30 -8.678 -1.368 -8.011 1.00 0.00 C ATOM 0 H THR A 30 -5.605 -4.101 -7.630 1.00 0.00 H new ATOM 0 HA THR A 30 -6.484 -1.798 -9.154 1.00 0.00 H new ATOM 0 HB THR A 30 -7.132 -1.006 -6.583 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.566 -2.686 -5.799 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.486 -1.112 -7.326 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.414 -0.492 -8.604 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.004 -2.170 -8.674 1.00 0.00 H new ATOM 387 N ASP A 31 -4.519 -2.138 -6.480 1.00 0.00 N ATOM 388 CA ASP A 31 -3.299 -1.686 -5.750 1.00 0.00 C ATOM 389 C ASP A 31 -3.580 -1.720 -4.241 1.00 0.00 C ATOM 390 O ASP A 31 -3.356 -0.739 -3.519 1.00 0.00 O ATOM 391 CB ASP A 31 -2.814 -0.273 -6.163 1.00 0.00 C ATOM 392 CG ASP A 31 -1.315 -0.104 -6.003 1.00 0.00 C ATOM 393 OD1 ASP A 31 -0.598 -0.162 -7.024 1.00 0.00 O ATOM 394 OD2 ASP A 31 -0.858 0.084 -4.857 1.00 0.00 O ATOM 0 H ASP A 31 -4.963 -2.943 -6.038 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.495 -2.372 -6.016 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.089 -0.087 -7.201 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.327 0.475 -5.559 1.00 0.00 H new ATOM 399 N ARG A 32 -4.072 -2.872 -3.775 1.00 0.00 N ATOM 400 CA ARG A 32 -4.413 -3.066 -2.358 1.00 0.00 C ATOM 401 C ARG A 32 -3.213 -3.556 -1.549 1.00 0.00 C ATOM 402 O ARG A 32 -2.354 -4.274 -2.071 1.00 0.00 O ATOM 403 CB ARG A 32 -5.571 -4.061 -2.218 1.00 0.00 C ATOM 404 CG ARG A 32 -6.922 -3.494 -2.630 1.00 0.00 C ATOM 405 CD ARG A 32 -8.031 -4.520 -2.457 1.00 0.00 C ATOM 406 NE ARG A 32 -9.341 -3.984 -2.846 1.00 0.00 N ATOM 407 CZ ARG A 32 -10.498 -4.655 -2.754 1.00 0.00 C ATOM 408 NH1 ARG A 32 -10.537 -5.902 -2.287 1.00 0.00 N ATOM 409 NH2 ARG A 32 -11.626 -4.070 -3.135 1.00 0.00 N ATOM 0 H ARG A 32 -4.245 -3.690 -4.360 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.716 -2.097 -1.961 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -5.357 -4.941 -2.824 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.628 -4.394 -1.182 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -7.145 -2.611 -2.032 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -6.881 -3.172 -3.671 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.807 -5.401 -3.058 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.066 -4.844 -1.417 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.373 -3.033 -3.213 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.676 -6.363 -1.992 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.427 -6.396 -2.225 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.609 -3.116 -3.495 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.510 -4.574 -3.068 1.00 0.00 H new ATOM 423 N CYS A 33 -3.171 -3.156 -0.271 1.00 0.00 N ATOM 424 CA CYS A 33 -2.091 -3.544 0.638 1.00 0.00 C ATOM 425 C CYS A 33 -2.477 -4.780 1.452 1.00 0.00 C ATOM 426 O CYS A 33 -3.469 -4.768 2.189 1.00 0.00 O ATOM 427 CB CYS A 33 -1.738 -2.387 1.582 1.00 0.00 C ATOM 428 SG CYS A 33 -0.707 -1.086 0.829 1.00 0.00 S ATOM 0 H CYS A 33 -3.879 -2.560 0.156 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.217 -3.786 0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.662 -1.936 1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.216 -2.789 2.450 1.00 0.00 H new ATOM 433 N VAL A 34 -1.693 -5.849 1.286 1.00 0.00 N ATOM 434 CA VAL A 34 -1.912 -7.114 2.003 1.00 0.00 C ATOM 435 C VAL A 34 -0.577 -7.616 2.568 1.00 0.00 C ATOM 436 O VAL A 34 0.479 -7.058 2.256 1.00 0.00 O ATOM 437 CB VAL A 34 -2.539 -8.231 1.103 1.00 0.00 C ATOM 438 CG1 VAL A 34 -3.429 -9.154 1.928 1.00 0.00 C ATOM 439 CG2 VAL A 34 -3.333 -7.659 -0.071 1.00 0.00 C ATOM 0 H VAL A 34 -0.892 -5.865 0.655 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.624 -6.906 2.802 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.707 -8.802 0.691 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.854 -9.922 1.282 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.836 -9.626 2.712 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.234 -8.575 2.381 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.746 -8.476 -0.663 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.145 -7.038 0.307 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.675 -7.055 -0.696 1.00 0.00 H new ATOM 449 N GLY A 35 -0.629 -8.662 3.401 1.00 0.00 N ATOM 450 CA GLY A 35 0.583 -9.215 3.987 1.00 0.00 C ATOM 451 C GLY A 35 0.361 -9.805 5.363 1.00 0.00 C ATOM 452 O GLY A 35 -0.431 -10.738 5.522 1.00 0.00 O ATOM 0 H GLY A 35 -1.490 -9.133 3.678 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.979 -9.987 3.327 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.338 -8.432 4.051 1.00 0.00 H new ATOM 456 N ASN A 36 1.068 -9.254 6.357 1.00 0.00 N ATOM 457 CA ASN A 36 0.968 -9.728 7.746 1.00 0.00 C ATOM 458 C ASN A 36 0.808 -8.558 8.735 1.00 0.00 C ATOM 459 O ASN A 36 1.192 -8.655 9.907 1.00 0.00 O ATOM 460 CB ASN A 36 2.193 -10.603 8.107 1.00 0.00 C ATOM 461 CG ASN A 36 3.534 -9.930 7.833 1.00 0.00 C ATOM 462 OD1 ASN A 36 4.087 -9.250 8.697 1.00 0.00 O ATOM 463 ND2 ASN A 36 4.056 -10.119 6.628 1.00 0.00 N ATOM 0 H ASN A 36 1.717 -8.478 6.227 1.00 0.00 H new ATOM 0 HA ASN A 36 0.071 -10.342 7.828 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.139 -10.868 9.163 1.00 0.00 H new ATOM 0 HB3 ASN A 36 2.142 -11.534 7.542 1.00 0.00 H new ATOM 0 HD21 ASN A 36 4.951 -9.693 6.387 1.00 0.00 H new ATOM 0 HD22 ASN A 36 3.563 -10.691 5.942 1.00 0.00 H new ATOM 470 N CYS A 37 0.212 -7.465 8.251 1.00 0.00 N ATOM 471 CA CYS A 37 -0.010 -6.272 9.061 1.00 0.00 C ATOM 472 C CYS A 37 -1.503 -6.028 9.279 1.00 0.00 C ATOM 473 O CYS A 37 -2.231 -5.851 8.277 1.00 0.00 O ATOM 474 CB CYS A 37 0.638 -5.056 8.398 1.00 0.00 C ATOM 475 SG CYS A 37 0.098 -4.780 6.681 1.00 0.00 S ATOM 476 OXT CYS A 37 -1.934 -6.018 10.452 1.00 0.00 O ATOM 0 H CYS A 37 -0.127 -7.385 7.292 1.00 0.00 H new ATOM 0 HA CYS A 37 0.452 -6.430 10.036 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.410 -4.168 8.988 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.721 -5.180 8.413 1.00 0.00 H new TER 481 CYS A 37