USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 277 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -0.178 X(o=-0.18,f=-0.18) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.00558 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc=-0.000449 K(o=-0.00045,f=-1.3) USER MOD Single : A 19 ASN : amide:sc=-0.00256 X(o=-0.0026,f=-0.02) USER MOD Single : A 21 THR OG1 : rot 29:sc= 1.15 USER MOD Single : A 26 ASN : amide:sc= -0.0397 X(o=-0.04,f=-0.04) USER MOD Single : A 31 TYR OH : rot -128:sc= 0.0801 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.059 X(o=-0.059,f=-0.084) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 38:sc= 0.81 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0.718 K(o=0.72,f=-0.2) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N GLU A 2 -7.357 -6.032 1.259 1.00 0.00 N ATOM 11 CA GLU A 2 -7.786 -4.847 1.984 1.00 0.00 C ATOM 12 C GLU A 2 -7.246 -3.563 1.346 1.00 0.00 C ATOM 13 O GLU A 2 -7.881 -2.514 1.482 1.00 0.00 O ATOM 14 CB GLU A 2 -7.436 -4.936 3.480 1.00 0.00 C ATOM 15 CG GLU A 2 -5.942 -5.180 3.673 1.00 0.00 C ATOM 16 CD GLU A 2 -5.466 -5.331 5.122 1.00 0.00 C ATOM 17 OE1 GLU A 2 -6.283 -5.138 6.056 1.00 0.00 O ATOM 18 OE2 GLU A 2 -4.263 -5.611 5.333 1.00 0.00 O ATOM 0 HA GLU A 2 -8.873 -4.804 1.913 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.726 -4.013 3.982 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.004 -5.743 3.944 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.668 -6.082 3.126 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.397 -4.353 3.217 1.00 0.00 H new ATOM 25 N CYS A 3 -6.084 -3.616 0.682 1.00 0.00 N ATOM 26 CA CYS A 3 -5.420 -2.418 0.185 1.00 0.00 C ATOM 27 C CYS A 3 -6.222 -1.786 -0.944 1.00 0.00 C ATOM 28 O CYS A 3 -6.566 -0.607 -0.844 1.00 0.00 O ATOM 29 CB CYS A 3 -3.976 -2.687 -0.238 1.00 0.00 C ATOM 30 SG CYS A 3 -3.127 -1.173 -0.761 1.00 0.00 S ATOM 0 H CYS A 3 -5.587 -4.483 0.479 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.374 -1.708 1.010 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.433 -3.138 0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.966 -3.409 -1.055 1.00 0.00 H new ATOM 35 N GLU A 4 -6.564 -2.552 -1.984 1.00 0.00 N ATOM 36 CA GLU A 4 -7.322 -2.002 -3.108 1.00 0.00 C ATOM 37 C GLU A 4 -8.681 -1.477 -2.634 1.00 0.00 C ATOM 38 O GLU A 4 -9.137 -0.466 -3.153 1.00 0.00 O ATOM 39 CB GLU A 4 -7.459 -3.007 -4.266 1.00 0.00 C ATOM 40 CG GLU A 4 -6.072 -3.363 -4.815 1.00 0.00 C ATOM 41 CD GLU A 4 -6.076 -4.143 -6.133 1.00 0.00 C ATOM 42 OE1 GLU A 4 -6.619 -5.275 -6.168 1.00 0.00 O ATOM 43 OE2 GLU A 4 -5.379 -3.712 -7.082 1.00 0.00 O ATOM 0 H GLU A 4 -6.331 -3.541 -2.070 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.759 -1.159 -3.508 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.965 -3.908 -3.919 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.075 -2.581 -5.058 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.507 -2.442 -4.958 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.541 -3.949 -4.065 1.00 0.00 H new ATOM 50 N GLN A 5 -9.285 -2.079 -1.603 1.00 0.00 N ATOM 51 CA GLN A 5 -10.545 -1.615 -1.026 1.00 0.00 C ATOM 52 C GLN A 5 -10.398 -0.301 -0.253 1.00 0.00 C ATOM 53 O GLN A 5 -11.397 0.373 -0.010 1.00 0.00 O ATOM 54 CB GLN A 5 -11.097 -2.727 -0.106 1.00 0.00 C ATOM 55 CG GLN A 5 -12.600 -2.595 0.187 1.00 0.00 C ATOM 56 CD GLN A 5 -13.418 -2.712 -1.095 1.00 0.00 C ATOM 57 OE1 GLN A 5 -13.545 -3.801 -1.652 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.969 -1.621 -1.596 1.00 0.00 N ATOM 0 H GLN A 5 -8.907 -2.908 -1.144 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.239 -1.408 -1.841 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.910 -3.696 -0.569 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.549 -2.712 0.836 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.907 -3.369 0.890 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.799 -1.635 0.663 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.853 -0.726 -1.120 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.511 -1.673 -2.459 1.00 0.00 H new ATOM 67 N CYS A 6 -9.191 0.069 0.163 1.00 0.00 N ATOM 68 CA CYS A 6 -8.907 1.397 0.679 1.00 0.00 C ATOM 69 C CYS A 6 -8.726 2.344 -0.501 1.00 0.00 C ATOM 70 O CYS A 6 -9.367 3.387 -0.570 1.00 0.00 O ATOM 71 CB CYS A 6 -7.662 1.310 1.559 1.00 0.00 C ATOM 72 SG CYS A 6 -7.398 2.762 2.591 1.00 0.00 S ATOM 0 H CYS A 6 -8.380 -0.550 0.150 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.723 1.783 1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.741 0.431 2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.789 1.164 0.923 1.00 0.00 H new ATOM 77 N PHE A 7 -7.900 1.948 -1.470 1.00 0.00 N ATOM 78 CA PHE A 7 -7.624 2.724 -2.667 1.00 0.00 C ATOM 79 C PHE A 7 -8.892 3.076 -3.452 1.00 0.00 C ATOM 80 O PHE A 7 -8.963 4.155 -4.034 1.00 0.00 O ATOM 81 CB PHE A 7 -6.634 1.947 -3.539 1.00 0.00 C ATOM 82 CG PHE A 7 -5.370 2.715 -3.825 1.00 0.00 C ATOM 83 CD1 PHE A 7 -4.436 2.911 -2.793 1.00 0.00 C ATOM 84 CD2 PHE A 7 -5.127 3.248 -5.105 1.00 0.00 C ATOM 85 CE1 PHE A 7 -3.255 3.616 -3.053 1.00 0.00 C ATOM 86 CE2 PHE A 7 -3.933 3.935 -5.364 1.00 0.00 C ATOM 87 CZ PHE A 7 -2.994 4.117 -4.338 1.00 0.00 C ATOM 0 H PHE A 7 -7.397 1.061 -1.439 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.189 3.676 -2.364 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.379 1.011 -3.043 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.115 1.687 -4.482 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.629 2.520 -1.805 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.861 3.128 -5.888 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.540 3.776 -2.260 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.736 4.324 -6.352 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.071 4.642 -4.536 1.00 0.00 H new ATOM 97 N SER A 8 -9.888 2.189 -3.480 1.00 0.00 N ATOM 98 CA SER A 8 -11.165 2.408 -4.143 1.00 0.00 C ATOM 99 C SER A 8 -11.946 3.558 -3.496 1.00 0.00 C ATOM 100 O SER A 8 -12.785 4.182 -4.151 1.00 0.00 O ATOM 101 CB SER A 8 -11.974 1.100 -4.126 1.00 0.00 C ATOM 102 OG SER A 8 -12.494 0.816 -5.405 1.00 0.00 O ATOM 0 H SER A 8 -9.822 1.276 -3.029 1.00 0.00 H new ATOM 0 HA SER A 8 -10.981 2.700 -5.177 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.338 0.278 -3.796 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.789 1.181 -3.407 1.00 0.00 H new ATOM 0 HG SER A 8 -13.004 -0.021 -5.373 1.00 0.00 H new ATOM 108 N ASP A 9 -11.676 3.873 -2.231 1.00 0.00 N ATOM 109 CA ASP A 9 -12.234 5.050 -1.558 1.00 0.00 C ATOM 110 C ASP A 9 -11.256 6.236 -1.640 1.00 0.00 C ATOM 111 O ASP A 9 -11.125 7.042 -0.718 1.00 0.00 O ATOM 112 CB ASP A 9 -12.626 4.662 -0.127 1.00 0.00 C ATOM 113 CG ASP A 9 -13.786 5.511 0.417 1.00 0.00 C ATOM 114 OD1 ASP A 9 -13.885 6.718 0.107 1.00 0.00 O ATOM 115 OD2 ASP A 9 -14.629 4.912 1.126 1.00 0.00 O ATOM 0 H ASP A 9 -11.060 3.317 -1.638 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.140 5.390 -2.059 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.909 3.610 -0.104 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.761 4.774 0.526 1.00 0.00 H new ATOM 120 N GLY A 10 -10.576 6.383 -2.782 1.00 0.00 N ATOM 121 CA GLY A 10 -9.725 7.527 -3.076 1.00 0.00 C ATOM 122 C GLY A 10 -8.441 7.541 -2.250 1.00 0.00 C ATOM 123 O GLY A 10 -7.878 8.618 -2.023 1.00 0.00 O ATOM 0 H GLY A 10 -10.606 5.696 -3.536 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.469 7.520 -4.136 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.282 8.445 -2.888 1.00 0.00 H new ATOM 127 N GLY A 11 -7.987 6.384 -1.768 1.00 0.00 N ATOM 128 CA GLY A 11 -6.731 6.261 -1.052 1.00 0.00 C ATOM 129 C GLY A 11 -5.551 6.594 -1.972 1.00 0.00 C ATOM 130 O GLY A 11 -5.628 6.403 -3.188 1.00 0.00 O ATOM 0 H GLY A 11 -8.490 5.502 -1.868 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.729 6.931 -0.192 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.624 5.247 -0.666 1.00 0.00 H new ATOM 134 N ASP A 12 -4.444 7.071 -1.390 1.00 0.00 N ATOM 135 CA ASP A 12 -3.199 7.340 -2.124 1.00 0.00 C ATOM 136 C ASP A 12 -2.010 6.562 -1.587 1.00 0.00 C ATOM 137 O ASP A 12 -1.300 5.862 -2.305 1.00 0.00 O ATOM 138 CB ASP A 12 -2.846 8.834 -2.026 1.00 0.00 C ATOM 139 CG ASP A 12 -2.548 9.442 -3.386 1.00 0.00 C ATOM 140 OD1 ASP A 12 -1.742 8.858 -4.146 1.00 0.00 O ATOM 141 OD2 ASP A 12 -3.054 10.555 -3.646 1.00 0.00 O ATOM 0 H ASP A 12 -4.385 7.282 -0.394 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.385 7.030 -3.152 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.673 9.372 -1.563 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.980 8.959 -1.376 1.00 0.00 H new ATOM 146 N CYS A 13 -1.733 6.784 -0.311 1.00 0.00 N ATOM 147 CA CYS A 13 -0.781 6.049 0.492 1.00 0.00 C ATOM 148 C CYS A 13 -1.122 6.324 1.947 1.00 0.00 C ATOM 149 O CYS A 13 -1.450 5.408 2.703 1.00 0.00 O ATOM 150 CB CYS A 13 0.669 6.446 0.178 1.00 0.00 C ATOM 151 SG CYS A 13 1.863 5.564 1.215 1.00 0.00 S ATOM 0 H CYS A 13 -2.195 7.524 0.217 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.850 4.984 0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.881 6.240 -0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.789 7.520 0.323 1.00 0.00 H new ATOM 156 N THR A 14 -1.060 7.601 2.321 1.00 0.00 N ATOM 157 CA THR A 14 -1.132 8.041 3.700 1.00 0.00 C ATOM 158 C THR A 14 -2.433 7.561 4.344 1.00 0.00 C ATOM 159 O THR A 14 -2.404 6.940 5.412 1.00 0.00 O ATOM 160 CB THR A 14 -0.933 9.567 3.725 1.00 0.00 C ATOM 161 OG1 THR A 14 0.241 9.869 2.985 1.00 0.00 O ATOM 162 CG2 THR A 14 -0.775 10.084 5.153 1.00 0.00 C ATOM 0 H THR A 14 -0.956 8.368 1.656 1.00 0.00 H new ATOM 0 HA THR A 14 -0.340 7.600 4.306 1.00 0.00 H new ATOM 0 HB THR A 14 -1.809 10.048 3.290 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.388 10.838 2.985 1.00 0.00 H new ATOM 0 HG21 THR A 14 -0.636 11.165 5.135 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.669 9.842 5.728 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.093 9.614 5.616 1.00 0.00 H new ATOM 170 N THR A 15 -3.576 7.726 3.673 1.00 0.00 N ATOM 171 CA THR A 15 -4.854 7.410 4.292 1.00 0.00 C ATOM 172 C THR A 15 -5.210 5.912 4.126 1.00 0.00 C ATOM 173 O THR A 15 -6.373 5.527 4.231 1.00 0.00 O ATOM 174 CB THR A 15 -5.849 8.387 3.615 1.00 0.00 C ATOM 175 OG1 THR A 15 -6.887 8.723 4.515 1.00 0.00 O ATOM 176 CG2 THR A 15 -6.394 7.988 2.244 1.00 0.00 C ATOM 0 H THR A 15 -3.638 8.072 2.715 1.00 0.00 H new ATOM 0 HA THR A 15 -4.862 7.544 5.374 1.00 0.00 H new ATOM 0 HB THR A 15 -5.247 9.264 3.379 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.510 9.342 4.080 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.077 8.758 1.886 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.568 7.880 1.541 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.926 7.040 2.326 1.00 0.00 H new ATOM 184 N CYS A 16 -4.203 5.030 4.127 1.00 0.00 N ATOM 185 CA CYS A 16 -4.290 3.571 4.012 1.00 0.00 C ATOM 186 C CYS A 16 -3.040 2.913 4.612 1.00 0.00 C ATOM 187 O CYS A 16 -2.947 1.685 4.595 1.00 0.00 O ATOM 188 CB CYS A 16 -4.398 3.171 2.528 1.00 0.00 C ATOM 189 SG CYS A 16 -5.884 3.699 1.632 1.00 0.00 S ATOM 0 H CYS A 16 -3.236 5.341 4.215 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.173 3.234 4.555 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.529 3.572 2.006 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.334 2.085 2.466 1.00 0.00 H new ATOM 194 N PHE A 17 -2.074 3.683 5.128 1.00 0.00 N ATOM 195 CA PHE A 17 -0.944 3.127 5.858 1.00 0.00 C ATOM 196 C PHE A 17 -1.305 2.907 7.328 1.00 0.00 C ATOM 197 O PHE A 17 -0.843 1.937 7.930 1.00 0.00 O ATOM 198 CB PHE A 17 0.294 4.027 5.697 1.00 0.00 C ATOM 199 CG PHE A 17 1.526 3.444 6.363 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.886 2.117 6.090 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.262 4.164 7.318 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.916 1.476 6.791 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.318 3.540 8.008 1.00 0.00 C ATOM 204 CZ PHE A 17 3.649 2.199 7.733 1.00 0.00 C ATOM 0 H PHE A 17 -2.059 4.700 5.049 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.698 2.152 5.437 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.495 4.177 4.636 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.084 5.008 6.123 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.356 1.575 5.320 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.018 5.196 7.523 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.140 0.436 6.605 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.876 4.091 8.750 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.471 1.729 8.252 1.00 0.00 H new ATOM 214 N ASN A 18 -2.166 3.768 7.888 1.00 0.00 N ATOM 215 CA ASN A 18 -2.627 3.777 9.277 1.00 0.00 C ATOM 216 C ASN A 18 -1.481 3.494 10.251 1.00 0.00 C ATOM 217 O ASN A 18 -1.501 2.557 11.055 1.00 0.00 O ATOM 218 CB ASN A 18 -3.754 2.773 9.423 1.00 0.00 C ATOM 219 CG ASN A 18 -4.648 3.054 10.625 1.00 0.00 C ATOM 220 OD1 ASN A 18 -4.254 3.678 11.603 1.00 0.00 O ATOM 221 ND2 ASN A 18 -5.914 2.689 10.537 1.00 0.00 N ATOM 0 H ASN A 18 -2.584 4.524 7.345 1.00 0.00 H new ATOM 0 HA ASN A 18 -3.000 4.770 9.529 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.360 2.780 8.517 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.332 1.772 9.517 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.566 2.927 11.284 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.240 2.170 9.722 1.00 0.00 H new ATOM 228 N ASN A 19 -0.420 4.262 10.052 1.00 0.00 N ATOM 229 CA ASN A 19 0.927 4.100 10.544 1.00 0.00 C ATOM 230 C ASN A 19 1.373 2.674 10.881 1.00 0.00 C ATOM 231 O ASN A 19 1.868 2.412 11.974 1.00 0.00 O ATOM 232 CB ASN A 19 1.265 5.154 11.606 1.00 0.00 C ATOM 233 CG ASN A 19 2.774 5.338 11.686 1.00 0.00 C ATOM 234 OD1 ASN A 19 3.377 5.869 10.752 1.00 0.00 O ATOM 235 ND2 ASN A 19 3.387 4.924 12.782 1.00 0.00 N ATOM 0 H ASN A 19 -0.498 5.102 9.479 1.00 0.00 H new ATOM 0 HA ASN A 19 1.564 4.299 9.682 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.786 6.101 11.357 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.875 4.845 12.576 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.396 5.040 12.877 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.851 4.489 13.533 1.00 0.00 H new ATOM 242 N GLY A 20 1.246 1.754 9.924 1.00 0.00 N ATOM 243 CA GLY A 20 1.744 0.393 10.024 1.00 0.00 C ATOM 244 C GLY A 20 0.704 -0.608 10.526 1.00 0.00 C ATOM 245 O GLY A 20 1.025 -1.780 10.712 1.00 0.00 O ATOM 0 H GLY A 20 0.781 1.946 9.037 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.100 0.073 9.045 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.603 0.378 10.695 1.00 0.00 H new ATOM 249 N THR A 21 -0.547 -0.183 10.683 1.00 0.00 N ATOM 250 CA THR A 21 -1.675 -0.960 11.182 1.00 0.00 C ATOM 251 C THR A 21 -2.907 -0.630 10.332 1.00 0.00 C ATOM 252 O THR A 21 -3.941 -0.194 10.839 1.00 0.00 O ATOM 253 CB THR A 21 -1.868 -0.670 12.683 1.00 0.00 C ATOM 254 OG1 THR A 21 -1.562 0.675 13.048 1.00 0.00 O ATOM 255 CG2 THR A 21 -0.958 -1.558 13.520 1.00 0.00 C ATOM 0 H THR A 21 -0.815 0.773 10.450 1.00 0.00 H new ATOM 0 HA THR A 21 -1.497 -2.032 11.094 1.00 0.00 H new ATOM 0 HB THR A 21 -2.924 -0.863 12.873 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.726 1.267 12.284 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.108 -1.339 14.577 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.195 -2.605 13.329 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.082 -1.367 13.254 1.00 0.00 H new ATOM 263 N GLY A 22 -2.744 -0.718 9.014 1.00 0.00 N ATOM 264 CA GLY A 22 -3.720 -0.339 8.004 1.00 0.00 C ATOM 265 C GLY A 22 -3.644 -1.240 6.780 1.00 0.00 C ATOM 266 O GLY A 22 -2.809 -2.146 6.719 1.00 0.00 O ATOM 0 H GLY A 22 -1.881 -1.075 8.604 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.722 -0.388 8.430 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.551 0.696 7.705 1.00 0.00 H new ATOM 270 N PRO A 23 -4.503 -1.000 5.781 1.00 0.00 N ATOM 271 CA PRO A 23 -4.761 -1.964 4.721 1.00 0.00 C ATOM 272 C PRO A 23 -3.602 -2.111 3.734 1.00 0.00 C ATOM 273 O PRO A 23 -3.345 -3.196 3.214 1.00 0.00 O ATOM 274 CB PRO A 23 -6.029 -1.466 4.040 1.00 0.00 C ATOM 275 CG PRO A 23 -6.017 0.036 4.290 1.00 0.00 C ATOM 276 CD PRO A 23 -5.393 0.145 5.672 1.00 0.00 C ATOM 0 HA PRO A 23 -4.876 -2.968 5.130 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.025 -1.693 2.974 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.919 -1.934 4.462 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.431 0.566 3.539 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.022 0.458 4.266 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.846 1.081 5.784 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.155 0.126 6.451 1.00 0.00 H new ATOM 284 N CYS A 24 -2.853 -1.044 3.503 1.00 0.00 N ATOM 285 CA CYS A 24 -1.532 -1.155 2.920 1.00 0.00 C ATOM 286 C CYS A 24 -0.586 -0.697 4.011 1.00 0.00 C ATOM 287 O CYS A 24 -0.023 0.384 3.926 1.00 0.00 O ATOM 288 CB CYS A 24 -1.414 -0.354 1.619 1.00 0.00 C ATOM 289 SG CYS A 24 -1.295 -1.303 0.091 1.00 0.00 S ATOM 0 H CYS A 24 -3.142 -0.089 3.713 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.294 -2.173 2.611 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.280 0.303 1.545 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.534 0.285 1.692 1.00 0.00 H new ATOM 294 N ALA A 25 -0.420 -1.514 5.051 1.00 0.00 N ATOM 295 CA ALA A 25 0.652 -1.340 6.017 1.00 0.00 C ATOM 296 C ALA A 25 1.777 -2.301 5.712 1.00 0.00 C ATOM 297 O ALA A 25 2.927 -1.887 5.567 1.00 0.00 O ATOM 298 CB ALA A 25 0.174 -1.562 7.438 1.00 0.00 C ATOM 0 H ALA A 25 -1.026 -2.312 5.243 1.00 0.00 H new ATOM 0 HA ALA A 25 1.003 -0.311 5.936 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.006 -1.422 8.128 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.615 -0.848 7.672 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.213 -2.576 7.537 1.00 0.00 H new ATOM 304 N ASN A 26 1.437 -3.586 5.605 1.00 0.00 N ATOM 305 CA ASN A 26 2.446 -4.612 5.400 1.00 0.00 C ATOM 306 C ASN A 26 3.243 -4.375 4.115 1.00 0.00 C ATOM 307 O ASN A 26 4.431 -4.686 4.063 1.00 0.00 O ATOM 308 CB ASN A 26 1.817 -6.010 5.390 1.00 0.00 C ATOM 309 CG ASN A 26 1.100 -6.324 4.084 1.00 0.00 C ATOM 310 OD1 ASN A 26 1.649 -7.011 3.231 1.00 0.00 O ATOM 311 ND2 ASN A 26 -0.125 -5.862 3.903 1.00 0.00 N ATOM 0 H ASN A 26 0.479 -3.933 5.657 1.00 0.00 H new ATOM 0 HA ASN A 26 3.140 -4.551 6.238 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.594 -6.755 5.561 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.111 -6.092 6.216 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.629 -6.076 3.042 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.567 -5.291 4.624 1.00 0.00 H new ATOM 318 N CYS A 27 2.605 -3.767 3.110 1.00 0.00 N ATOM 319 CA CYS A 27 3.228 -3.433 1.839 1.00 0.00 C ATOM 320 C CYS A 27 4.302 -2.346 1.953 1.00 0.00 C ATOM 321 O CYS A 27 4.879 -2.022 0.929 1.00 0.00 O ATOM 322 CB CYS A 27 2.164 -3.169 0.769 1.00 0.00 C ATOM 323 SG CYS A 27 1.130 -4.662 0.600 1.00 0.00 S ATOM 0 H CYS A 27 1.625 -3.491 3.164 1.00 0.00 H new ATOM 0 HA CYS A 27 3.792 -4.304 1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.550 -2.313 1.048 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.636 -2.926 -0.183 1.00 0.00 H new ATOM 328 N LEU A 28 4.594 -1.771 3.129 1.00 0.00 N ATOM 329 CA LEU A 28 5.655 -0.794 3.319 1.00 0.00 C ATOM 330 C LEU A 28 6.810 -1.387 4.119 1.00 0.00 C ATOM 331 O LEU A 28 7.961 -1.327 3.696 1.00 0.00 O ATOM 332 CB LEU A 28 5.112 0.375 4.146 1.00 0.00 C ATOM 333 CG LEU A 28 4.066 1.279 3.514 1.00 0.00 C ATOM 334 CD1 LEU A 28 4.598 2.189 2.423 1.00 0.00 C ATOM 335 CD2 LEU A 28 2.857 0.546 2.987 1.00 0.00 C ATOM 0 H LEU A 28 4.084 -1.982 3.987 1.00 0.00 H new ATOM 0 HA LEU A 28 6.000 -0.481 2.334 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.688 -0.035 5.063 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.958 0.998 4.437 1.00 0.00 H new ATOM 0 HG LEU A 28 3.759 1.899 4.356 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.785 2.798 2.028 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.370 2.838 2.835 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.022 1.585 1.620 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.159 1.261 2.552 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.168 -0.167 2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.370 0.014 3.804 1.00 0.00 H new ATOM 347 N ALA A 29 6.510 -1.858 5.338 1.00 0.00 N ATOM 348 CA ALA A 29 7.513 -1.976 6.395 1.00 0.00 C ATOM 349 C ALA A 29 8.530 -3.092 6.132 1.00 0.00 C ATOM 350 O ALA A 29 9.572 -3.133 6.782 1.00 0.00 O ATOM 351 CB ALA A 29 6.824 -2.151 7.752 1.00 0.00 C ATOM 0 H ALA A 29 5.576 -2.163 5.612 1.00 0.00 H new ATOM 0 HA ALA A 29 8.087 -1.050 6.406 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.578 -2.238 8.534 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.191 -1.287 7.953 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.212 -3.053 7.736 1.00 0.00 H new ATOM 357 N GLY A 30 8.255 -3.969 5.172 1.00 0.00 N ATOM 358 CA GLY A 30 9.201 -4.894 4.583 1.00 0.00 C ATOM 359 C GLY A 30 8.558 -5.291 3.267 1.00 0.00 C ATOM 360 O GLY A 30 7.682 -6.160 3.273 1.00 0.00 O ATOM 0 H GLY A 30 7.322 -4.053 4.769 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.173 -4.425 4.427 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.364 -5.760 5.224 1.00 0.00 H new ATOM 364 N TYR A 31 8.915 -4.603 2.178 1.00 0.00 N ATOM 365 CA TYR A 31 8.195 -4.691 0.912 1.00 0.00 C ATOM 366 C TYR A 31 9.088 -5.006 -0.298 1.00 0.00 C ATOM 367 O TYR A 31 8.875 -4.451 -1.380 1.00 0.00 O ATOM 368 CB TYR A 31 7.512 -3.317 0.740 1.00 0.00 C ATOM 369 CG TYR A 31 8.352 -2.172 0.178 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.753 -2.135 0.309 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.722 -1.220 -0.636 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.497 -1.116 -0.306 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.445 -0.190 -1.264 1.00 0.00 C ATOM 374 CZ TYR A 31 9.847 -0.138 -1.095 1.00 0.00 C ATOM 375 OH TYR A 31 10.581 0.792 -1.757 1.00 0.00 O ATOM 0 H TYR A 31 9.714 -3.969 2.154 1.00 0.00 H new ATOM 0 HA TYR A 31 7.490 -5.522 0.947 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.649 -3.451 0.088 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.132 -3.007 1.713 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.258 -2.895 0.886 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.654 -1.279 -0.785 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.569 -1.078 -0.177 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.937 0.549 -1.866 1.00 0.00 H new ATOM 0 HH TYR A 31 10.243 1.687 -1.545 1.00 0.00 H new ATOM 385 N PRO A 32 9.941 -6.039 -0.260 1.00 0.00 N ATOM 386 CA PRO A 32 10.873 -6.253 -1.361 1.00 0.00 C ATOM 387 C PRO A 32 10.121 -6.808 -2.579 1.00 0.00 C ATOM 388 O PRO A 32 10.419 -6.486 -3.732 1.00 0.00 O ATOM 389 CB PRO A 32 11.911 -7.234 -0.819 1.00 0.00 C ATOM 390 CG PRO A 32 11.181 -7.985 0.296 1.00 0.00 C ATOM 391 CD PRO A 32 10.165 -6.983 0.821 1.00 0.00 C ATOM 0 HA PRO A 32 11.354 -5.336 -1.700 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.257 -7.915 -1.596 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.789 -6.713 -0.438 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.694 -8.884 -0.082 1.00 0.00 H new ATOM 0 HG3 PRO A 32 11.870 -8.301 1.080 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.237 -7.480 1.104 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.540 -6.476 1.710 1.00 0.00 H new ATOM 399 N ALA A 33 9.084 -7.592 -2.291 1.00 0.00 N ATOM 400 CA ALA A 33 8.172 -8.234 -3.210 1.00 0.00 C ATOM 401 C ALA A 33 6.863 -7.446 -3.382 1.00 0.00 C ATOM 402 O ALA A 33 5.956 -7.931 -4.059 1.00 0.00 O ATOM 403 CB ALA A 33 7.886 -9.625 -2.646 1.00 0.00 C ATOM 0 H ALA A 33 8.848 -7.807 -1.322 1.00 0.00 H new ATOM 0 HA ALA A 33 8.624 -8.285 -4.201 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.199 -10.152 -3.308 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.818 -10.185 -2.570 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.437 -9.531 -1.657 1.00 0.00 H new ATOM 409 N GLY A 34 6.693 -6.284 -2.740 1.00 0.00 N ATOM 410 CA GLY A 34 5.409 -5.584 -2.765 1.00 0.00 C ATOM 411 C GLY A 34 5.057 -5.055 -4.159 1.00 0.00 C ATOM 412 O GLY A 34 3.880 -4.994 -4.499 1.00 0.00 O ATOM 0 H GLY A 34 7.422 -5.815 -2.203 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.624 -6.260 -2.427 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.438 -4.752 -2.061 1.00 0.00 H new ATOM 416 N CYS A 35 6.062 -4.767 -4.987 1.00 0.00 N ATOM 417 CA CYS A 35 5.925 -4.425 -6.404 1.00 0.00 C ATOM 418 C CYS A 35 5.347 -5.585 -7.234 1.00 0.00 C ATOM 419 O CYS A 35 4.969 -5.397 -8.387 1.00 0.00 O ATOM 420 CB CYS A 35 7.315 -4.103 -6.968 1.00 0.00 C ATOM 421 SG CYS A 35 8.468 -3.310 -5.816 1.00 0.00 S ATOM 0 H CYS A 35 7.034 -4.765 -4.676 1.00 0.00 H new ATOM 0 HA CYS A 35 5.244 -3.577 -6.470 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.766 -5.029 -7.324 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.193 -3.454 -7.835 1.00 0.00 H new ATOM 426 N SER A 36 5.356 -6.797 -6.680 1.00 0.00 N ATOM 427 CA SER A 36 4.807 -8.023 -7.242 1.00 0.00 C ATOM 428 C SER A 36 3.483 -8.380 -6.547 1.00 0.00 C ATOM 429 O SER A 36 2.881 -9.403 -6.875 1.00 0.00 O ATOM 430 CB SER A 36 5.848 -9.140 -7.087 1.00 0.00 C ATOM 431 OG SER A 36 6.704 -9.215 -8.209 1.00 0.00 O ATOM 0 H SER A 36 5.777 -6.955 -5.764 1.00 0.00 H new ATOM 0 HA SER A 36 4.588 -7.890 -8.301 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.440 -8.964 -6.189 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.340 -10.095 -6.952 1.00 0.00 H new ATOM 0 HG SER A 36 7.355 -9.935 -8.076 1.00 0.00 H new ATOM 437 N ASN A 37 3.007 -7.572 -5.594 1.00 0.00 N ATOM 438 CA ASN A 37 1.653 -7.664 -5.071 1.00 0.00 C ATOM 439 C ASN A 37 0.860 -6.599 -5.814 1.00 0.00 C ATOM 440 O ASN A 37 0.861 -5.455 -5.369 1.00 0.00 O ATOM 441 CB ASN A 37 1.607 -7.457 -3.535 1.00 0.00 C ATOM 442 CG ASN A 37 0.814 -8.575 -2.868 1.00 0.00 C ATOM 443 OD1 ASN A 37 1.176 -9.742 -2.959 1.00 0.00 O ATOM 444 ND2 ASN A 37 -0.288 -8.258 -2.210 1.00 0.00 N ATOM 0 H ASN A 37 3.561 -6.831 -5.164 1.00 0.00 H new ATOM 0 HA ASN A 37 1.232 -8.657 -5.229 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.621 -7.434 -3.135 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.152 -6.494 -3.306 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.848 -8.989 -1.771 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.578 -7.283 -2.142 1.00 0.00 H new ATOM 451 N SER A 38 0.212 -6.909 -6.940 1.00 0.00 N ATOM 452 CA SER A 38 -0.629 -5.939 -7.656 1.00 0.00 C ATOM 453 C SER A 38 -1.654 -5.260 -6.734 1.00 0.00 C ATOM 454 O SER A 38 -1.926 -4.069 -6.894 1.00 0.00 O ATOM 455 CB SER A 38 -1.305 -6.590 -8.843 1.00 0.00 C ATOM 456 OG SER A 38 -0.357 -6.835 -9.863 1.00 0.00 O ATOM 0 H SER A 38 0.253 -7.829 -7.379 1.00 0.00 H new ATOM 0 HA SER A 38 0.029 -5.152 -8.024 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.773 -7.526 -8.538 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.098 -5.945 -9.220 1.00 0.00 H new ATOM 0 HG SER A 38 -0.801 -7.258 -10.627 1.00 0.00 H new ATOM 462 N ASP A 39 -2.115 -5.967 -5.695 1.00 0.00 N ATOM 463 CA ASP A 39 -2.993 -5.453 -4.637 1.00 0.00 C ATOM 464 C ASP A 39 -2.408 -4.206 -3.956 1.00 0.00 C ATOM 465 O ASP A 39 -3.130 -3.296 -3.559 1.00 0.00 O ATOM 466 CB ASP A 39 -3.219 -6.566 -3.603 1.00 0.00 C ATOM 467 CG ASP A 39 -4.530 -6.445 -2.822 1.00 0.00 C ATOM 468 OD1 ASP A 39 -4.609 -5.659 -1.856 1.00 0.00 O ATOM 469 OD2 ASP A 39 -5.446 -7.267 -3.088 1.00 0.00 O ATOM 0 H ASP A 39 -1.878 -6.950 -5.563 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.939 -5.153 -5.087 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.202 -7.529 -4.114 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.388 -6.564 -2.897 1.00 0.00 H new ATOM 474 N CYS A 40 -1.078 -4.135 -3.878 1.00 0.00 N ATOM 475 CA CYS A 40 -0.284 -3.070 -3.278 1.00 0.00 C ATOM 476 C CYS A 40 0.513 -2.270 -4.313 1.00 0.00 C ATOM 477 O CYS A 40 1.191 -1.321 -3.937 1.00 0.00 O ATOM 478 CB CYS A 40 0.651 -3.704 -2.232 1.00 0.00 C ATOM 479 SG CYS A 40 -0.283 -4.284 -0.797 1.00 0.00 S ATOM 0 H CYS A 40 -0.489 -4.875 -4.261 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.957 -2.354 -2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.192 -4.538 -2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.396 -2.974 -1.915 1.00 0.00 H new ATOM 484 N THR A 41 0.483 -2.626 -5.595 1.00 0.00 N ATOM 485 CA THR A 41 1.415 -2.082 -6.567 1.00 0.00 C ATOM 486 C THR A 41 1.066 -0.645 -6.943 1.00 0.00 C ATOM 487 O THR A 41 1.990 0.158 -6.997 1.00 0.00 O ATOM 488 CB THR A 41 1.450 -3.037 -7.755 1.00 0.00 C ATOM 489 OG1 THR A 41 2.107 -4.216 -7.337 1.00 0.00 O ATOM 490 CG2 THR A 41 2.186 -2.576 -8.995 1.00 0.00 C ATOM 0 H THR A 41 -0.183 -3.294 -5.982 1.00 0.00 H new ATOM 0 HA THR A 41 2.418 -2.012 -6.145 1.00 0.00 H new ATOM 0 HB THR A 41 0.404 -3.146 -8.043 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.857 -4.419 -6.412 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.132 -3.351 -9.760 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.727 -1.662 -9.372 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.230 -2.383 -8.748 1.00 0.00 H new ATOM 498 N ALA A 42 -0.207 -0.276 -7.141 1.00 0.00 N ATOM 499 CA ALA A 42 -0.542 1.120 -7.434 1.00 0.00 C ATOM 500 C ALA A 42 -0.201 1.987 -6.226 1.00 0.00 C ATOM 501 O ALA A 42 0.414 3.045 -6.370 1.00 0.00 O ATOM 502 CB ALA A 42 -2.019 1.281 -7.793 1.00 0.00 C ATOM 0 H ALA A 42 -1.005 -0.911 -7.104 1.00 0.00 H new ATOM 0 HA ALA A 42 0.044 1.438 -8.296 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.230 2.329 -8.004 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.247 0.681 -8.674 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.635 0.948 -6.958 1.00 0.00 H new ATOM 508 N PHE A 43 -0.566 1.500 -5.035 1.00 0.00 N ATOM 509 CA PHE A 43 -0.216 2.122 -3.770 1.00 0.00 C ATOM 510 C PHE A 43 1.284 2.403 -3.742 1.00 0.00 C ATOM 511 O PHE A 43 1.681 3.542 -3.510 1.00 0.00 O ATOM 512 CB PHE A 43 -0.708 1.248 -2.603 1.00 0.00 C ATOM 513 CG PHE A 43 -0.342 1.749 -1.220 1.00 0.00 C ATOM 514 CD1 PHE A 43 0.996 1.661 -0.806 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.306 2.244 -0.321 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.403 2.152 0.434 1.00 0.00 C ATOM 517 CE2 PHE A 43 -0.905 2.671 0.960 1.00 0.00 C ATOM 518 CZ PHE A 43 0.448 2.650 1.324 1.00 0.00 C ATOM 0 H PHE A 43 -1.121 0.650 -4.930 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.716 3.084 -3.658 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.793 1.164 -2.666 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.303 0.244 -2.727 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.724 1.204 -1.460 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.345 2.296 -0.611 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.449 2.147 0.704 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.645 3.017 1.666 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.753 3.019 2.292 1.00 0.00 H new ATOM 528 N LEU A 44 2.136 1.389 -3.930 1.00 0.00 N ATOM 529 CA LEU A 44 3.571 1.586 -3.802 1.00 0.00 C ATOM 530 C LEU A 44 4.184 2.352 -4.971 1.00 0.00 C ATOM 531 O LEU A 44 5.161 3.070 -4.762 1.00 0.00 O ATOM 532 CB LEU A 44 4.287 0.247 -3.625 1.00 0.00 C ATOM 533 CG LEU A 44 3.881 -0.522 -2.356 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.519 -1.914 -2.440 1.00 0.00 C ATOM 535 CD2 LEU A 44 4.193 0.226 -1.048 1.00 0.00 C ATOM 0 H LEU A 44 1.855 0.438 -4.168 1.00 0.00 H new ATOM 0 HA LEU A 44 3.712 2.200 -2.912 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.085 -0.378 -4.495 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.362 0.423 -3.601 1.00 0.00 H new ATOM 0 HG LEU A 44 2.796 -0.618 -2.320 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.252 -2.490 -1.554 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.156 -2.428 -3.330 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.603 -1.815 -2.496 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.878 -0.380 -0.198 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.265 0.413 -0.983 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.657 1.175 -1.035 1.00 0.00 H new ATOM 547 N SER A 45 3.627 2.235 -6.174 1.00 0.00 N ATOM 548 CA SER A 45 3.996 3.048 -7.328 1.00 0.00 C ATOM 549 C SER A 45 3.875 4.524 -6.963 1.00 0.00 C ATOM 550 O SER A 45 4.779 5.310 -7.251 1.00 0.00 O ATOM 551 CB SER A 45 3.120 2.692 -8.534 1.00 0.00 C ATOM 552 OG SER A 45 3.722 3.121 -9.734 1.00 0.00 O ATOM 0 H SER A 45 2.891 1.558 -6.377 1.00 0.00 H new ATOM 0 HA SER A 45 5.030 2.844 -7.606 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.960 1.614 -8.567 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.140 3.157 -8.427 1.00 0.00 H new ATOM 0 HG SER A 45 3.148 2.883 -10.492 1.00 0.00 H new ATOM 558 N GLN A 46 2.789 4.885 -6.280 1.00 0.00 N ATOM 559 CA GLN A 46 2.536 6.240 -5.833 1.00 0.00 C ATOM 560 C GLN A 46 3.432 6.551 -4.623 1.00 0.00 C ATOM 561 O GLN A 46 4.180 7.531 -4.660 1.00 0.00 O ATOM 562 CB GLN A 46 1.019 6.411 -5.598 1.00 0.00 C ATOM 563 CG GLN A 46 0.270 6.320 -6.942 1.00 0.00 C ATOM 564 CD GLN A 46 -1.231 6.049 -6.880 1.00 0.00 C ATOM 565 OE1 GLN A 46 -1.730 5.245 -7.667 1.00 0.00 O ATOM 566 NE2 GLN A 46 -1.994 6.733 -6.048 1.00 0.00 N ATOM 0 H GLN A 46 2.053 4.228 -6.021 1.00 0.00 H new ATOM 0 HA GLN A 46 2.804 6.982 -6.585 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.658 5.640 -4.917 1.00 0.00 H new ATOM 0 HB3 GLN A 46 0.821 7.373 -5.125 1.00 0.00 H new ATOM 0 HG2 GLN A 46 0.424 7.256 -7.480 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.733 5.531 -7.535 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -1.573 7.397 -5.399 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -3.005 6.597 -6.054 1.00 0.00 H new ATOM 575 N CYS A 47 3.405 5.739 -3.560 1.00 0.00 N ATOM 576 CA CYS A 47 4.106 6.058 -2.317 1.00 0.00 C ATOM 577 C CYS A 47 5.630 6.095 -2.477 1.00 0.00 C ATOM 578 O CYS A 47 6.271 7.008 -1.953 1.00 0.00 O ATOM 579 CB CYS A 47 3.706 5.110 -1.173 1.00 0.00 C ATOM 580 SG CYS A 47 3.668 5.996 0.410 1.00 0.00 S ATOM 0 H CYS A 47 2.902 4.852 -3.539 1.00 0.00 H new ATOM 0 HA CYS A 47 3.789 7.067 -2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.726 4.678 -1.377 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.413 4.283 -1.116 1.00 0.00 H new ATOM 585 N TYR A 48 6.212 5.107 -3.159 1.00 0.00 N ATOM 586 CA TYR A 48 7.651 4.914 -3.294 1.00 0.00 C ATOM 587 C TYR A 48 8.139 5.299 -4.687 1.00 0.00 C ATOM 588 O TYR A 48 9.070 6.094 -4.826 1.00 0.00 O ATOM 589 CB TYR A 48 8.031 3.488 -2.935 1.00 0.00 C ATOM 590 CG TYR A 48 8.019 3.286 -1.438 1.00 0.00 C ATOM 591 CD1 TYR A 48 9.047 3.820 -0.642 1.00 0.00 C ATOM 592 CD2 TYR A 48 7.015 2.514 -0.850 1.00 0.00 C ATOM 593 CE1 TYR A 48 9.134 3.497 0.722 1.00 0.00 C ATOM 594 CE2 TYR A 48 7.172 2.086 0.474 1.00 0.00 C ATOM 595 CZ TYR A 48 8.212 2.587 1.281 1.00 0.00 C ATOM 596 OH TYR A 48 8.310 2.206 2.583 1.00 0.00 O ATOM 0 H TYR A 48 5.671 4.395 -3.649 1.00 0.00 H new ATOM 0 HA TYR A 48 8.152 5.580 -2.592 1.00 0.00 H new ATOM 0 HB2 TYR A 48 7.335 2.793 -3.405 1.00 0.00 H new ATOM 0 HB3 TYR A 48 9.022 3.262 -3.328 1.00 0.00 H new ATOM 0 HD1 TYR A 48 9.776 4.484 -1.083 1.00 0.00 H new ATOM 0 HD2 TYR A 48 6.129 2.251 -1.409 1.00 0.00 H new ATOM 0 HE1 TYR A 48 9.901 3.942 1.339 1.00 0.00 H new ATOM 0 HE2 TYR A 48 6.485 1.360 0.883 1.00 0.00 H new ATOM 0 HH TYR A 48 7.590 1.576 2.795 1.00 0.00 H new ATOM 606 N GLY A 49 7.511 4.735 -5.714 1.00 0.00 N ATOM 607 CA GLY A 49 7.996 4.733 -7.088 1.00 0.00 C ATOM 608 C GLY A 49 7.681 3.396 -7.762 1.00 0.00 C ATOM 609 O GLY A 49 7.579 3.342 -8.991 1.00 0.00 O ATOM 0 H GLY A 49 6.620 4.250 -5.608 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.532 5.547 -7.645 1.00 0.00 H new ATOM 0 HA3 GLY A 49 9.071 4.910 -7.101 1.00 0.00 H new ATOM 613 N GLY A 50 7.435 2.353 -6.956 1.00 0.00 N ATOM 614 CA GLY A 50 6.982 1.040 -7.380 1.00 0.00 C ATOM 615 C GLY A 50 8.176 0.150 -7.678 1.00 0.00 C ATOM 616 O GLY A 50 8.320 -0.302 -8.816 1.00 0.00 O ATOM 0 H GLY A 50 7.555 2.415 -5.945 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.367 0.589 -6.601 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.356 1.131 -8.267 1.00 0.00 H new ATOM 620 N CYS A 51 8.962 -0.104 -6.627 1.00 0.00 N ATOM 621 CA CYS A 51 10.333 -0.596 -6.586 1.00 0.00 C ATOM 622 C CYS A 51 11.279 0.581 -6.822 1.00 0.00 C ATOM 623 O CYS A 51 12.498 0.323 -6.934 1.00 0.00 O ATOM 624 CB CYS A 51 10.600 -1.826 -7.476 1.00 0.00 C ATOM 625 SG CYS A 51 10.293 -3.441 -6.702 1.00 0.00 S ATOM 626 OXT CYS A 51 10.822 1.743 -6.727 1.00 0.00 O ATOM 0 H CYS A 51 8.609 0.049 -5.682 1.00 0.00 H new ATOM 0 HA CYS A 51 10.527 -1.001 -5.593 1.00 0.00 H new ATOM 0 HB2 CYS A 51 9.979 -1.747 -8.368 1.00 0.00 H new ATOM 0 HB3 CYS A 51 11.638 -1.794 -7.807 1.00 0.00 H new