USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= -0.303 X(o=-0.3,f=-0.011) USER MOD Set 1.2: A 8 SER OG : rot -160:sc= 0.00083 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.706 K(o=0.71,f=-1.3) USER MOD Single : A 19 ASN : amide:sc= -0.2 X(o=-0.2,f=-0.2) USER MOD Single : A 21 THR OG1 : rot -48:sc= 0.0918 USER MOD Single : A 26 ASN : amide:sc= -0.084 K(o=-0.084,f=-1.5) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -38:sc= 1.29 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -3:sc= 0.887 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.286 X(o=-0.29,f=-0.08) USER MOD Single : A 48 TYR OH : rot 30:sc= -0.19 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.941 -8.557 -1.092 1.00 0.00 N ATOM 2 CA GLY A 1 -8.569 -7.196 -1.482 1.00 0.00 C ATOM 3 C GLY A 1 -8.723 -6.263 -0.302 1.00 0.00 C ATOM 4 O GLY A 1 -9.839 -6.037 0.160 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.833 -9.194 -1.907 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.324 -8.877 -0.319 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.931 -8.568 -0.773 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.539 -7.179 -1.838 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.197 -6.860 -2.307 1.00 0.00 H new ATOM 10 N GLU A 2 -7.607 -5.746 0.210 1.00 0.00 N ATOM 11 CA GLU A 2 -7.556 -4.820 1.334 1.00 0.00 C ATOM 12 C GLU A 2 -6.953 -3.504 0.877 1.00 0.00 C ATOM 13 O GLU A 2 -7.608 -2.469 0.965 1.00 0.00 O ATOM 14 CB GLU A 2 -6.839 -5.437 2.545 1.00 0.00 C ATOM 15 CG GLU A 2 -5.408 -5.910 2.271 1.00 0.00 C ATOM 16 CD GLU A 2 -5.172 -7.328 2.782 1.00 0.00 C ATOM 17 OE1 GLU A 2 -5.677 -8.270 2.125 1.00 0.00 O ATOM 18 OE2 GLU A 2 -4.568 -7.521 3.859 1.00 0.00 O ATOM 0 H GLU A 2 -6.684 -5.970 -0.161 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.568 -4.612 1.681 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -6.816 -4.702 3.349 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -7.424 -6.284 2.904 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.212 -5.873 1.199 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.703 -5.230 2.748 1.00 0.00 H new ATOM 25 N CYS A 3 -5.730 -3.551 0.343 1.00 0.00 N ATOM 26 CA CYS A 3 -5.030 -2.378 -0.125 1.00 0.00 C ATOM 27 C CYS A 3 -5.868 -1.746 -1.236 1.00 0.00 C ATOM 28 O CYS A 3 -6.282 -0.591 -1.099 1.00 0.00 O ATOM 29 CB CYS A 3 -3.601 -2.773 -0.521 1.00 0.00 C ATOM 30 SG CYS A 3 -2.557 -1.394 -1.041 1.00 0.00 S ATOM 0 H CYS A 3 -5.203 -4.417 0.228 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.911 -1.614 0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.128 -3.271 0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.650 -3.500 -1.332 1.00 0.00 H new ATOM 35 N GLU A 4 -6.224 -2.511 -2.270 1.00 0.00 N ATOM 36 CA GLU A 4 -7.075 -2.017 -3.352 1.00 0.00 C ATOM 37 C GLU A 4 -8.399 -1.446 -2.825 1.00 0.00 C ATOM 38 O GLU A 4 -8.850 -0.420 -3.328 1.00 0.00 O ATOM 39 CB GLU A 4 -7.319 -3.139 -4.374 1.00 0.00 C ATOM 40 CG GLU A 4 -6.037 -3.457 -5.152 1.00 0.00 C ATOM 41 CD GLU A 4 -6.204 -4.514 -6.245 1.00 0.00 C ATOM 42 OE1 GLU A 4 -6.609 -5.671 -5.971 1.00 0.00 O ATOM 43 OE2 GLU A 4 -5.856 -4.244 -7.415 1.00 0.00 O ATOM 0 H GLU A 4 -5.933 -3.482 -2.380 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.556 -1.195 -3.846 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.669 -4.034 -3.861 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.106 -2.841 -5.067 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.665 -2.538 -5.606 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.275 -3.796 -4.450 1.00 0.00 H new ATOM 50 N GLN A 5 -9.010 -2.046 -1.794 1.00 0.00 N ATOM 51 CA GLN A 5 -10.301 -1.592 -1.274 1.00 0.00 C ATOM 52 C GLN A 5 -10.197 -0.252 -0.532 1.00 0.00 C ATOM 53 O GLN A 5 -11.163 0.514 -0.522 1.00 0.00 O ATOM 54 CB GLN A 5 -10.926 -2.687 -0.390 1.00 0.00 C ATOM 55 CG GLN A 5 -12.456 -2.584 -0.229 1.00 0.00 C ATOM 56 CD GLN A 5 -13.221 -3.017 -1.485 1.00 0.00 C ATOM 57 OE1 GLN A 5 -13.709 -4.146 -1.579 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.377 -2.139 -2.462 1.00 0.00 N ATOM 0 H GLN A 5 -8.625 -2.853 -1.303 1.00 0.00 H new ATOM 0 HA GLN A 5 -10.959 -1.412 -2.124 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.683 -3.661 -0.814 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.466 -2.646 0.597 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.770 -3.202 0.612 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.722 -1.555 0.015 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -12.972 -1.207 -2.379 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -13.903 -2.394 -3.298 1.00 0.00 H new ATOM 67 N CYS A 6 -9.040 0.060 0.056 1.00 0.00 N ATOM 68 CA CYS A 6 -8.762 1.388 0.592 1.00 0.00 C ATOM 69 C CYS A 6 -8.619 2.390 -0.545 1.00 0.00 C ATOM 70 O CYS A 6 -9.179 3.485 -0.492 1.00 0.00 O ATOM 71 CB CYS A 6 -7.481 1.345 1.415 1.00 0.00 C ATOM 72 SG CYS A 6 -7.190 2.813 2.445 1.00 0.00 S ATOM 0 H CYS A 6 -8.273 -0.602 0.172 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.589 1.699 1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.508 0.466 2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.635 1.219 0.739 1.00 0.00 H new ATOM 77 N PHE A 7 -7.892 2.009 -1.598 1.00 0.00 N ATOM 78 CA PHE A 7 -7.767 2.821 -2.797 1.00 0.00 C ATOM 79 C PHE A 7 -9.156 3.124 -3.374 1.00 0.00 C ATOM 80 O PHE A 7 -9.388 4.257 -3.789 1.00 0.00 O ATOM 81 CB PHE A 7 -6.800 2.154 -3.797 1.00 0.00 C ATOM 82 CG PHE A 7 -5.518 2.937 -4.055 1.00 0.00 C ATOM 83 CD1 PHE A 7 -4.759 3.468 -2.995 1.00 0.00 C ATOM 84 CD2 PHE A 7 -5.060 3.122 -5.370 1.00 0.00 C ATOM 85 CE1 PHE A 7 -3.611 4.234 -3.247 1.00 0.00 C ATOM 86 CE2 PHE A 7 -3.912 3.892 -5.626 1.00 0.00 C ATOM 87 CZ PHE A 7 -3.199 4.477 -4.564 1.00 0.00 C ATOM 0 H PHE A 7 -7.377 1.130 -1.637 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.323 3.787 -2.554 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.537 1.164 -3.424 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.320 2.010 -4.744 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.064 3.283 -1.976 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.595 2.669 -6.192 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.042 4.638 -2.422 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.576 4.035 -6.642 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.344 5.106 -4.761 1.00 0.00 H new ATOM 97 N SER A 8 -10.096 2.171 -3.356 1.00 0.00 N ATOM 98 CA SER A 8 -11.469 2.391 -3.810 1.00 0.00 C ATOM 99 C SER A 8 -12.200 3.481 -3.027 1.00 0.00 C ATOM 100 O SER A 8 -13.124 4.100 -3.566 1.00 0.00 O ATOM 101 CB SER A 8 -12.291 1.102 -3.705 1.00 0.00 C ATOM 102 OG SER A 8 -11.594 -0.024 -4.191 1.00 0.00 O ATOM 0 H SER A 8 -9.922 1.222 -3.024 1.00 0.00 H new ATOM 0 HA SER A 8 -11.380 2.715 -4.847 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.566 0.934 -2.664 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.219 1.220 -4.264 1.00 0.00 H new ATOM 0 HG SER A 8 -12.232 -0.737 -4.402 1.00 0.00 H new ATOM 108 N ASP A 9 -11.825 3.723 -1.771 1.00 0.00 N ATOM 109 CA ASP A 9 -12.530 4.627 -0.867 1.00 0.00 C ATOM 110 C ASP A 9 -11.614 5.777 -0.437 1.00 0.00 C ATOM 111 O ASP A 9 -11.639 6.212 0.715 1.00 0.00 O ATOM 112 CB ASP A 9 -13.157 3.838 0.295 1.00 0.00 C ATOM 113 CG ASP A 9 -14.386 4.569 0.835 1.00 0.00 C ATOM 114 OD1 ASP A 9 -14.294 5.425 1.742 1.00 0.00 O ATOM 115 OD2 ASP A 9 -15.491 4.322 0.296 1.00 0.00 O ATOM 0 H ASP A 9 -11.006 3.287 -1.347 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.365 5.100 -1.384 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -13.439 2.841 -0.044 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -12.424 3.708 1.092 1.00 0.00 H new ATOM 120 N GLY A 10 -10.801 6.275 -1.377 1.00 0.00 N ATOM 121 CA GLY A 10 -10.092 7.542 -1.247 1.00 0.00 C ATOM 122 C GLY A 10 -8.588 7.415 -1.025 1.00 0.00 C ATOM 123 O GLY A 10 -7.935 8.435 -0.778 1.00 0.00 O ATOM 0 H GLY A 10 -10.619 5.798 -2.260 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.263 8.132 -2.147 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.522 8.099 -0.414 1.00 0.00 H new ATOM 127 N GLY A 11 -8.017 6.212 -1.105 1.00 0.00 N ATOM 128 CA GLY A 11 -6.594 6.007 -0.891 1.00 0.00 C ATOM 129 C GLY A 11 -5.750 6.686 -1.972 1.00 0.00 C ATOM 130 O GLY A 11 -6.102 6.657 -3.154 1.00 0.00 O ATOM 0 H GLY A 11 -8.531 5.358 -1.320 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.314 6.398 0.087 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.379 4.939 -0.880 1.00 0.00 H new ATOM 134 N ASP A 12 -4.651 7.327 -1.566 1.00 0.00 N ATOM 135 CA ASP A 12 -3.579 7.810 -2.452 1.00 0.00 C ATOM 136 C ASP A 12 -2.216 7.216 -2.067 1.00 0.00 C ATOM 137 O ASP A 12 -1.483 6.703 -2.908 1.00 0.00 O ATOM 138 CB ASP A 12 -3.552 9.334 -2.414 1.00 0.00 C ATOM 139 CG ASP A 12 -2.646 9.970 -3.461 1.00 0.00 C ATOM 140 OD1 ASP A 12 -2.889 9.758 -4.670 1.00 0.00 O ATOM 141 OD2 ASP A 12 -1.769 10.764 -3.050 1.00 0.00 O ATOM 0 H ASP A 12 -4.474 7.532 -0.583 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.784 7.480 -3.470 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.567 9.708 -2.553 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.226 9.656 -1.425 1.00 0.00 H new ATOM 146 N CYS A 13 -1.909 7.251 -0.765 1.00 0.00 N ATOM 147 CA CYS A 13 -0.801 6.606 -0.065 1.00 0.00 C ATOM 148 C CYS A 13 -0.998 6.903 1.413 1.00 0.00 C ATOM 149 O CYS A 13 -1.386 6.014 2.176 1.00 0.00 O ATOM 150 CB CYS A 13 0.548 7.145 -0.551 1.00 0.00 C ATOM 151 SG CYS A 13 1.996 6.992 0.540 1.00 0.00 S ATOM 0 H CYS A 13 -2.488 7.784 -0.116 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.793 5.533 -0.256 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.786 6.642 -1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.418 8.203 -0.781 1.00 0.00 H new ATOM 156 N THR A 14 -0.812 8.172 1.790 1.00 0.00 N ATOM 157 CA THR A 14 -0.818 8.636 3.170 1.00 0.00 C ATOM 158 C THR A 14 -2.034 8.079 3.919 1.00 0.00 C ATOM 159 O THR A 14 -1.883 7.425 4.950 1.00 0.00 O ATOM 160 CB THR A 14 -0.734 10.176 3.171 1.00 0.00 C ATOM 161 OG1 THR A 14 0.556 10.604 2.766 1.00 0.00 O ATOM 162 CG2 THR A 14 -1.002 10.779 4.553 1.00 0.00 C ATOM 0 H THR A 14 -0.649 8.923 1.119 1.00 0.00 H new ATOM 0 HA THR A 14 0.050 8.262 3.712 1.00 0.00 H new ATOM 0 HB THR A 14 -1.501 10.518 2.476 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.592 11.583 2.770 1.00 0.00 H new ATOM 0 HG21 THR A 14 -0.930 11.865 4.496 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.002 10.498 4.885 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.265 10.403 5.263 1.00 0.00 H new ATOM 170 N THR A 15 -3.228 8.260 3.354 1.00 0.00 N ATOM 171 CA THR A 15 -4.502 7.997 4.005 1.00 0.00 C ATOM 172 C THR A 15 -4.934 6.516 3.846 1.00 0.00 C ATOM 173 O THR A 15 -6.114 6.205 3.684 1.00 0.00 O ATOM 174 CB THR A 15 -5.456 9.106 3.472 1.00 0.00 C ATOM 175 OG1 THR A 15 -6.083 9.750 4.564 1.00 0.00 O ATOM 176 CG2 THR A 15 -6.497 8.771 2.406 1.00 0.00 C ATOM 0 H THR A 15 -3.333 8.605 2.400 1.00 0.00 H new ATOM 0 HA THR A 15 -4.483 8.072 5.092 1.00 0.00 H new ATOM 0 HB THR A 15 -4.770 9.744 2.914 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.683 10.450 4.231 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.067 9.667 2.160 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.996 8.403 1.511 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.172 8.004 2.785 1.00 0.00 H new ATOM 184 N CYS A 16 -3.982 5.577 3.898 1.00 0.00 N ATOM 185 CA CYS A 16 -4.208 4.139 4.079 1.00 0.00 C ATOM 186 C CYS A 16 -3.122 3.533 4.963 1.00 0.00 C ATOM 187 O CYS A 16 -3.397 2.531 5.604 1.00 0.00 O ATOM 188 CB CYS A 16 -4.221 3.401 2.740 1.00 0.00 C ATOM 189 SG CYS A 16 -5.592 3.751 1.608 1.00 0.00 S ATOM 0 H CYS A 16 -2.992 5.808 3.811 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.182 4.025 4.556 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.290 3.628 2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.219 2.331 2.945 1.00 0.00 H new ATOM 194 N PHE A 17 -1.900 4.079 5.041 1.00 0.00 N ATOM 195 CA PHE A 17 -0.876 3.405 5.843 1.00 0.00 C ATOM 196 C PHE A 17 -1.273 3.322 7.324 1.00 0.00 C ATOM 197 O PHE A 17 -0.837 2.406 8.028 1.00 0.00 O ATOM 198 CB PHE A 17 0.496 4.082 5.691 1.00 0.00 C ATOM 199 CG PHE A 17 1.608 3.411 6.489 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.769 2.015 6.439 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.474 4.169 7.296 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.791 1.370 7.161 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.495 3.533 8.026 1.00 0.00 C ATOM 204 CZ PHE A 17 3.657 2.138 7.954 1.00 0.00 C ATOM 0 H PHE A 17 -1.608 4.942 4.583 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.798 2.387 5.460 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.772 4.089 4.637 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.414 5.122 6.005 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.095 1.426 5.835 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.356 5.241 7.356 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.907 0.298 7.105 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.158 4.119 8.645 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.449 1.657 8.510 1.00 0.00 H new ATOM 214 N ASN A 18 -2.083 4.277 7.804 1.00 0.00 N ATOM 215 CA ASN A 18 -2.567 4.389 9.183 1.00 0.00 C ATOM 216 C ASN A 18 -1.450 4.363 10.228 1.00 0.00 C ATOM 217 O ASN A 18 -1.690 4.171 11.420 1.00 0.00 O ATOM 218 CB ASN A 18 -3.604 3.294 9.436 1.00 0.00 C ATOM 219 CG ASN A 18 -4.547 3.608 10.593 1.00 0.00 C ATOM 220 OD1 ASN A 18 -4.619 4.730 11.100 1.00 0.00 O ATOM 221 ND2 ASN A 18 -5.316 2.628 11.021 1.00 0.00 N ATOM 0 H ASN A 18 -2.434 5.028 7.210 1.00 0.00 H new ATOM 0 HA ASN A 18 -3.030 5.369 9.295 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.191 3.143 8.530 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.088 2.356 9.642 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.979 2.793 11.778 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.249 1.704 10.595 1.00 0.00 H new ATOM 228 N ASN A 19 -0.216 4.589 9.772 1.00 0.00 N ATOM 229 CA ASN A 19 1.013 4.434 10.519 1.00 0.00 C ATOM 230 C ASN A 19 1.181 3.010 11.065 1.00 0.00 C ATOM 231 O ASN A 19 1.294 2.779 12.269 1.00 0.00 O ATOM 232 CB ASN A 19 1.113 5.573 11.526 1.00 0.00 C ATOM 233 CG ASN A 19 2.344 5.495 12.409 1.00 0.00 C ATOM 234 OD1 ASN A 19 3.472 5.432 11.927 1.00 0.00 O ATOM 235 ND2 ASN A 19 2.144 5.541 13.713 1.00 0.00 N ATOM 0 H ASN A 19 -0.049 4.903 8.816 1.00 0.00 H new ATOM 0 HA ASN A 19 1.885 4.529 9.872 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.120 6.522 10.990 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.223 5.570 12.156 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.939 5.525 14.352 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.194 5.593 14.082 1.00 0.00 H new ATOM 242 N GLY A 20 1.228 2.054 10.131 1.00 0.00 N ATOM 243 CA GLY A 20 1.620 0.671 10.370 1.00 0.00 C ATOM 244 C GLY A 20 0.482 -0.185 10.925 1.00 0.00 C ATOM 245 O GLY A 20 0.733 -1.151 11.647 1.00 0.00 O ATOM 0 H GLY A 20 0.985 2.233 9.157 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.975 0.233 9.437 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.456 0.652 11.069 1.00 0.00 H new ATOM 249 N THR A 21 -0.764 0.172 10.607 1.00 0.00 N ATOM 250 CA THR A 21 -1.970 -0.495 11.098 1.00 0.00 C ATOM 251 C THR A 21 -3.143 -0.243 10.124 1.00 0.00 C ATOM 252 O THR A 21 -4.274 0.065 10.505 1.00 0.00 O ATOM 253 CB THR A 21 -2.170 -0.179 12.588 1.00 0.00 C ATOM 254 OG1 THR A 21 -3.280 -0.824 13.168 1.00 0.00 O ATOM 255 CG2 THR A 21 -2.261 1.310 12.813 1.00 0.00 C ATOM 0 H THR A 21 -0.967 0.954 9.984 1.00 0.00 H new ATOM 0 HA THR A 21 -1.884 -1.582 11.093 1.00 0.00 H new ATOM 0 HB THR A 21 -1.288 -0.576 13.090 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.067 -0.697 12.598 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.403 1.509 13.875 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.341 1.786 12.474 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.105 1.712 12.253 1.00 0.00 H new ATOM 263 N GLY A 22 -2.841 -0.258 8.824 1.00 0.00 N ATOM 264 CA GLY A 22 -3.775 -0.037 7.729 1.00 0.00 C ATOM 265 C GLY A 22 -3.614 -1.115 6.653 1.00 0.00 C ATOM 266 O GLY A 22 -2.803 -2.028 6.825 1.00 0.00 O ATOM 0 H GLY A 22 -1.891 -0.433 8.495 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.797 -0.045 8.109 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.605 0.947 7.293 1.00 0.00 H new ATOM 270 N PRO A 23 -4.396 -1.069 5.563 1.00 0.00 N ATOM 271 CA PRO A 23 -4.506 -2.194 4.647 1.00 0.00 C ATOM 272 C PRO A 23 -3.198 -2.405 3.878 1.00 0.00 C ATOM 273 O PRO A 23 -2.601 -3.476 3.994 1.00 0.00 O ATOM 274 CB PRO A 23 -5.720 -1.913 3.770 1.00 0.00 C ATOM 275 CG PRO A 23 -6.041 -0.433 3.955 1.00 0.00 C ATOM 276 CD PRO A 23 -5.196 0.061 5.115 1.00 0.00 C ATOM 0 HA PRO A 23 -4.659 -3.141 5.164 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.507 -2.138 2.725 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.566 -2.535 4.064 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.816 0.127 3.047 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.102 -0.291 4.162 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.557 0.888 4.804 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.827 0.432 5.922 1.00 0.00 H new ATOM 284 N CYS A 24 -2.697 -1.396 3.153 1.00 0.00 N ATOM 285 CA CYS A 24 -1.297 -1.391 2.733 1.00 0.00 C ATOM 286 C CYS A 24 -0.472 -0.892 3.915 1.00 0.00 C ATOM 287 O CYS A 24 -0.177 0.298 4.021 1.00 0.00 O ATOM 288 CB CYS A 24 -1.021 -0.557 1.476 1.00 0.00 C ATOM 289 SG CYS A 24 -0.802 -1.529 -0.034 1.00 0.00 S ATOM 0 H CYS A 24 -3.235 -0.584 2.850 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.020 -2.406 2.449 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.846 0.139 1.329 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.125 0.041 1.641 1.00 0.00 H new ATOM 294 N ALA A 25 -0.121 -1.804 4.817 1.00 0.00 N ATOM 295 CA ALA A 25 0.858 -1.570 5.865 1.00 0.00 C ATOM 296 C ALA A 25 2.001 -2.563 5.791 1.00 0.00 C ATOM 297 O ALA A 25 3.169 -2.187 5.891 1.00 0.00 O ATOM 298 CB ALA A 25 0.176 -1.586 7.222 1.00 0.00 C ATOM 0 H ALA A 25 -0.519 -2.743 4.837 1.00 0.00 H new ATOM 0 HA ALA A 25 1.298 -0.584 5.718 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.916 -1.410 8.003 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.582 -0.804 7.257 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.296 -2.556 7.381 1.00 0.00 H new ATOM 304 N ASN A 26 1.698 -3.842 5.610 1.00 0.00 N ATOM 305 CA ASN A 26 2.733 -4.860 5.568 1.00 0.00 C ATOM 306 C ASN A 26 3.446 -4.805 4.215 1.00 0.00 C ATOM 307 O ASN A 26 4.632 -5.133 4.143 1.00 0.00 O ATOM 308 CB ASN A 26 2.135 -6.250 5.828 1.00 0.00 C ATOM 309 CG ASN A 26 1.504 -6.358 7.211 1.00 0.00 C ATOM 310 OD1 ASN A 26 0.591 -5.612 7.543 1.00 0.00 O ATOM 311 ND2 ASN A 26 1.977 -7.246 8.063 1.00 0.00 N ATOM 0 H ASN A 26 0.749 -4.195 5.491 1.00 0.00 H new ATOM 0 HA ASN A 26 3.463 -4.667 6.354 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.383 -6.467 5.070 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.916 -7.004 5.727 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.583 -7.313 9.001 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.737 -7.866 7.784 1.00 0.00 H new ATOM 318 N CYS A 27 2.766 -4.290 3.177 1.00 0.00 N ATOM 319 CA CYS A 27 3.371 -3.901 1.895 1.00 0.00 C ATOM 320 C CYS A 27 4.338 -2.720 2.023 1.00 0.00 C ATOM 321 O CYS A 27 4.810 -2.241 1.001 1.00 0.00 O ATOM 322 CB CYS A 27 2.313 -3.672 0.799 1.00 0.00 C ATOM 323 SG CYS A 27 1.342 -5.190 0.566 1.00 0.00 S ATOM 0 H CYS A 27 1.759 -4.130 3.208 1.00 0.00 H new ATOM 0 HA CYS A 27 3.977 -4.750 1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.657 -2.848 1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.798 -3.391 -0.136 1.00 0.00 H new ATOM 328 N LEU A 28 4.610 -2.211 3.231 1.00 0.00 N ATOM 329 CA LEU A 28 5.471 -1.060 3.465 1.00 0.00 C ATOM 330 C LEU A 28 6.706 -1.552 4.210 1.00 0.00 C ATOM 331 O LEU A 28 7.827 -1.514 3.704 1.00 0.00 O ATOM 332 CB LEU A 28 4.747 0.028 4.293 1.00 0.00 C ATOM 333 CG LEU A 28 3.473 0.697 3.735 1.00 0.00 C ATOM 334 CD1 LEU A 28 3.715 2.186 3.508 1.00 0.00 C ATOM 335 CD2 LEU A 28 2.836 0.097 2.488 1.00 0.00 C ATOM 0 H LEU A 28 4.224 -2.603 4.090 1.00 0.00 H new ATOM 0 HA LEU A 28 5.746 -0.608 2.512 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.487 -0.415 5.255 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.469 0.820 4.492 1.00 0.00 H new ATOM 0 HG LEU A 28 2.741 0.505 4.519 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.809 2.646 3.114 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.981 2.660 4.453 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.528 2.318 2.794 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.952 0.674 2.218 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.551 0.122 1.666 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.549 -0.935 2.687 1.00 0.00 H new ATOM 347 N ALA A 29 6.493 -2.053 5.430 1.00 0.00 N ATOM 348 CA ALA A 29 7.563 -2.288 6.390 1.00 0.00 C ATOM 349 C ALA A 29 8.547 -3.378 5.980 1.00 0.00 C ATOM 350 O ALA A 29 9.661 -3.420 6.500 1.00 0.00 O ATOM 351 CB ALA A 29 6.938 -2.634 7.732 1.00 0.00 C ATOM 0 H ALA A 29 5.568 -2.306 5.776 1.00 0.00 H new ATOM 0 HA ALA A 29 8.150 -1.371 6.443 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.725 -2.814 8.464 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.313 -1.806 8.067 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.327 -3.531 7.629 1.00 0.00 H new ATOM 357 N GLY A 30 8.159 -4.248 5.055 1.00 0.00 N ATOM 358 CA GLY A 30 9.034 -5.243 4.480 1.00 0.00 C ATOM 359 C GLY A 30 8.522 -5.520 3.089 1.00 0.00 C ATOM 360 O GLY A 30 7.778 -6.486 2.914 1.00 0.00 O ATOM 0 H GLY A 30 7.210 -4.276 4.682 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.062 -4.882 4.449 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.033 -6.152 5.081 1.00 0.00 H new ATOM 364 N TYR A 31 8.864 -4.673 2.109 1.00 0.00 N ATOM 365 CA TYR A 31 8.231 -4.767 0.792 1.00 0.00 C ATOM 366 C TYR A 31 9.188 -5.123 -0.367 1.00 0.00 C ATOM 367 O TYR A 31 9.005 -4.647 -1.490 1.00 0.00 O ATOM 368 CB TYR A 31 7.566 -3.386 0.645 1.00 0.00 C ATOM 369 CG TYR A 31 8.328 -2.282 -0.067 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.728 -2.196 -0.004 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.598 -1.244 -0.667 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.395 -1.181 -0.706 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.243 -0.178 -1.319 1.00 0.00 C ATOM 374 CZ TYR A 31 9.659 -0.166 -1.370 1.00 0.00 C ATOM 375 OH TYR A 31 10.306 0.801 -2.078 1.00 0.00 O ATOM 0 H TYR A 31 9.559 -3.932 2.201 1.00 0.00 H new ATOM 0 HA TYR A 31 7.527 -5.597 0.731 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.622 -3.528 0.119 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.323 -3.028 1.645 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.289 -2.908 0.583 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.519 -1.264 -0.627 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.474 -1.172 -0.741 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.670 0.617 -1.773 1.00 0.00 H new ATOM 0 HH TYR A 31 9.650 1.415 -2.469 1.00 0.00 H new ATOM 385 N PRO A 32 10.025 -6.169 -0.250 1.00 0.00 N ATOM 386 CA PRO A 32 10.971 -6.498 -1.307 1.00 0.00 C ATOM 387 C PRO A 32 10.312 -7.348 -2.403 1.00 0.00 C ATOM 388 O PRO A 32 10.998 -7.765 -3.340 1.00 0.00 O ATOM 389 CB PRO A 32 12.096 -7.281 -0.619 1.00 0.00 C ATOM 390 CG PRO A 32 11.365 -7.973 0.525 1.00 0.00 C ATOM 391 CD PRO A 32 10.315 -6.954 0.932 1.00 0.00 C ATOM 0 HA PRO A 32 11.341 -5.600 -1.801 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.563 -7.998 -1.294 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.886 -6.623 -0.257 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.913 -8.911 0.205 1.00 0.00 H new ATOM 0 HG3 PRO A 32 12.038 -8.209 1.349 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.416 -7.449 1.299 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.682 -6.320 1.739 1.00 0.00 H new ATOM 399 N ALA A 33 9.024 -7.683 -2.237 1.00 0.00 N ATOM 400 CA ALA A 33 8.169 -8.334 -3.217 1.00 0.00 C ATOM 401 C ALA A 33 6.911 -7.513 -3.554 1.00 0.00 C ATOM 402 O ALA A 33 6.113 -7.971 -4.373 1.00 0.00 O ATOM 403 CB ALA A 33 7.788 -9.716 -2.682 1.00 0.00 C ATOM 0 H ALA A 33 8.532 -7.493 -1.364 1.00 0.00 H new ATOM 0 HA ALA A 33 8.724 -8.424 -4.151 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.146 -10.221 -3.404 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.690 -10.306 -2.524 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.256 -9.606 -1.737 1.00 0.00 H new ATOM 409 N GLY A 34 6.662 -6.352 -2.939 1.00 0.00 N ATOM 410 CA GLY A 34 5.367 -5.683 -3.074 1.00 0.00 C ATOM 411 C GLY A 34 5.090 -5.161 -4.482 1.00 0.00 C ATOM 412 O GLY A 34 3.939 -5.176 -4.919 1.00 0.00 O ATOM 0 H GLY A 34 7.334 -5.861 -2.349 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.577 -6.379 -2.792 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.323 -4.850 -2.372 1.00 0.00 H new ATOM 416 N CYS A 35 6.135 -4.794 -5.224 1.00 0.00 N ATOM 417 CA CYS A 35 6.083 -4.478 -6.647 1.00 0.00 C ATOM 418 C CYS A 35 5.580 -5.651 -7.493 1.00 0.00 C ATOM 419 O CYS A 35 5.129 -5.448 -8.619 1.00 0.00 O ATOM 420 CB CYS A 35 7.490 -4.084 -7.125 1.00 0.00 C ATOM 421 SG CYS A 35 8.302 -2.848 -6.066 1.00 0.00 S ATOM 0 H CYS A 35 7.074 -4.706 -4.834 1.00 0.00 H new ATOM 0 HA CYS A 35 5.379 -3.656 -6.774 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.113 -4.977 -7.169 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.423 -3.692 -8.140 1.00 0.00 H new ATOM 426 N SER A 36 5.664 -6.890 -6.995 1.00 0.00 N ATOM 427 CA SER A 36 5.097 -8.031 -7.657 1.00 0.00 C ATOM 428 C SER A 36 3.613 -8.199 -7.301 1.00 0.00 C ATOM 429 O SER A 36 2.836 -8.613 -8.164 1.00 0.00 O ATOM 430 CB SER A 36 5.973 -9.245 -7.327 1.00 0.00 C ATOM 431 OG SER A 36 5.719 -9.854 -6.077 1.00 0.00 O ATOM 0 H SER A 36 6.133 -7.112 -6.117 1.00 0.00 H new ATOM 0 HA SER A 36 5.097 -7.904 -8.740 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.839 -9.992 -8.110 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.018 -8.936 -7.356 1.00 0.00 H new ATOM 0 HG SER A 36 5.518 -9.163 -5.411 1.00 0.00 H new ATOM 437 N ASN A 37 3.215 -7.873 -6.065 1.00 0.00 N ATOM 438 CA ASN A 37 1.868 -8.062 -5.527 1.00 0.00 C ATOM 439 C ASN A 37 0.962 -6.952 -6.039 1.00 0.00 C ATOM 440 O ASN A 37 0.946 -5.885 -5.431 1.00 0.00 O ATOM 441 CB ASN A 37 1.878 -8.074 -3.976 1.00 0.00 C ATOM 442 CG ASN A 37 1.508 -9.458 -3.476 1.00 0.00 C ATOM 443 OD1 ASN A 37 2.316 -10.375 -3.517 1.00 0.00 O ATOM 444 ND2 ASN A 37 0.266 -9.654 -3.055 1.00 0.00 N ATOM 0 H ASN A 37 3.851 -7.453 -5.387 1.00 0.00 H new ATOM 0 HA ASN A 37 1.491 -9.028 -5.863 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.865 -7.794 -3.606 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.173 -7.337 -3.592 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.031 -10.583 -2.758 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.392 -8.875 -3.029 1.00 0.00 H new ATOM 451 N SER A 38 0.217 -7.161 -7.127 1.00 0.00 N ATOM 452 CA SER A 38 -0.524 -6.083 -7.793 1.00 0.00 C ATOM 453 C SER A 38 -1.463 -5.312 -6.846 1.00 0.00 C ATOM 454 O SER A 38 -1.585 -4.092 -6.980 1.00 0.00 O ATOM 455 CB SER A 38 -1.261 -6.616 -9.025 1.00 0.00 C ATOM 456 OG SER A 38 -0.567 -6.216 -10.194 1.00 0.00 O ATOM 0 H SER A 38 0.110 -8.074 -7.570 1.00 0.00 H new ATOM 0 HA SER A 38 0.213 -5.351 -8.125 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.327 -7.703 -8.981 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.282 -6.235 -9.046 1.00 0.00 H new ATOM 0 HG SER A 38 -1.035 -6.557 -10.985 1.00 0.00 H new ATOM 462 N ASP A 39 -2.053 -5.991 -5.858 1.00 0.00 N ATOM 463 CA ASP A 39 -2.896 -5.418 -4.800 1.00 0.00 C ATOM 464 C ASP A 39 -2.210 -4.247 -4.100 1.00 0.00 C ATOM 465 O ASP A 39 -2.833 -3.228 -3.806 1.00 0.00 O ATOM 466 CB ASP A 39 -3.207 -6.524 -3.783 1.00 0.00 C ATOM 467 CG ASP A 39 -3.965 -6.110 -2.507 1.00 0.00 C ATOM 468 OD1 ASP A 39 -5.035 -5.464 -2.577 1.00 0.00 O ATOM 469 OD2 ASP A 39 -3.595 -6.635 -1.430 1.00 0.00 O ATOM 0 H ASP A 39 -1.952 -7.002 -5.768 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.812 -5.034 -5.248 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.790 -7.294 -4.288 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.265 -6.983 -3.483 1.00 0.00 H new ATOM 474 N CYS A 40 -0.905 -4.393 -3.882 1.00 0.00 N ATOM 475 CA CYS A 40 -0.061 -3.440 -3.197 1.00 0.00 C ATOM 476 C CYS A 40 0.671 -2.556 -4.190 1.00 0.00 C ATOM 477 O CYS A 40 0.692 -1.350 -3.983 1.00 0.00 O ATOM 478 CB CYS A 40 0.880 -4.197 -2.255 1.00 0.00 C ATOM 479 SG CYS A 40 -0.062 -4.745 -0.808 1.00 0.00 S ATOM 0 H CYS A 40 -0.393 -5.218 -4.195 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.666 -2.766 -2.591 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.318 -5.054 -2.767 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.704 -3.554 -1.947 1.00 0.00 H new ATOM 484 N THR A 41 1.208 -3.116 -5.274 1.00 0.00 N ATOM 485 CA THR A 41 1.928 -2.430 -6.334 1.00 0.00 C ATOM 486 C THR A 41 1.243 -1.116 -6.707 1.00 0.00 C ATOM 487 O THR A 41 1.922 -0.101 -6.843 1.00 0.00 O ATOM 488 CB THR A 41 1.924 -3.359 -7.553 1.00 0.00 C ATOM 489 OG1 THR A 41 2.596 -4.582 -7.319 1.00 0.00 O ATOM 490 CG2 THR A 41 2.513 -2.761 -8.820 1.00 0.00 C ATOM 0 H THR A 41 1.145 -4.120 -5.440 1.00 0.00 H new ATOM 0 HA THR A 41 2.940 -2.197 -6.002 1.00 0.00 H new ATOM 0 HB THR A 41 0.858 -3.526 -7.710 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.978 -4.578 -6.416 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.465 -3.494 -9.625 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.945 -1.875 -9.102 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.552 -2.484 -8.643 1.00 0.00 H new ATOM 498 N ALA A 42 -0.077 -1.134 -6.923 1.00 0.00 N ATOM 499 CA ALA A 42 -0.770 0.024 -7.458 1.00 0.00 C ATOM 500 C ALA A 42 -0.773 1.209 -6.491 1.00 0.00 C ATOM 501 O ALA A 42 -0.761 2.350 -6.954 1.00 0.00 O ATOM 502 CB ALA A 42 -2.202 -0.352 -7.806 1.00 0.00 C ATOM 0 H ALA A 42 -0.677 -1.937 -6.734 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.230 0.337 -8.352 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.720 0.519 -8.207 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.198 -1.147 -8.551 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.716 -0.698 -6.909 1.00 0.00 H new ATOM 508 N PHE A 43 -0.799 0.945 -5.183 1.00 0.00 N ATOM 509 CA PHE A 43 -0.585 1.919 -4.122 1.00 0.00 C ATOM 510 C PHE A 43 0.906 2.232 -4.066 1.00 0.00 C ATOM 511 O PHE A 43 1.278 3.403 -4.162 1.00 0.00 O ATOM 512 CB PHE A 43 -1.134 1.350 -2.804 1.00 0.00 C ATOM 513 CG PHE A 43 -0.640 1.923 -1.488 1.00 0.00 C ATOM 514 CD1 PHE A 43 0.628 1.548 -1.013 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.469 2.705 -0.665 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.117 2.036 0.202 1.00 0.00 C ATOM 517 CE2 PHE A 43 -1.000 3.133 0.589 1.00 0.00 C ATOM 518 CZ PHE A 43 0.290 2.805 1.027 1.00 0.00 C ATOM 0 H PHE A 43 -0.977 0.007 -4.824 1.00 0.00 H new ATOM 0 HA PHE A 43 -1.116 2.853 -4.307 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.218 1.462 -2.824 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.924 0.280 -2.796 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.235 0.871 -1.596 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.461 2.976 -0.995 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.131 1.820 0.503 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.643 3.723 1.224 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.642 3.142 1.991 1.00 0.00 H new ATOM 528 N LEU A 44 1.777 1.216 -3.932 1.00 0.00 N ATOM 529 CA LEU A 44 3.198 1.427 -3.711 1.00 0.00 C ATOM 530 C LEU A 44 3.861 2.265 -4.818 1.00 0.00 C ATOM 531 O LEU A 44 4.828 2.983 -4.549 1.00 0.00 O ATOM 532 CB LEU A 44 3.966 0.101 -3.571 1.00 0.00 C ATOM 533 CG LEU A 44 3.588 -0.875 -2.447 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.430 -2.147 -2.614 1.00 0.00 C ATOM 535 CD2 LEU A 44 3.769 -0.243 -1.075 1.00 0.00 C ATOM 0 H LEU A 44 1.506 0.234 -3.975 1.00 0.00 H new ATOM 0 HA LEU A 44 3.255 1.982 -2.774 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.869 -0.434 -4.515 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.021 0.346 -3.450 1.00 0.00 H new ATOM 0 HG LEU A 44 2.531 -1.132 -2.518 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.178 -2.856 -1.825 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.222 -2.596 -3.585 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.488 -1.894 -2.550 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.492 -0.962 -0.304 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.811 0.048 -0.943 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.133 0.639 -0.994 1.00 0.00 H new ATOM 547 N SER A 45 3.316 2.196 -6.034 1.00 0.00 N ATOM 548 CA SER A 45 3.640 3.001 -7.203 1.00 0.00 C ATOM 549 C SER A 45 3.701 4.477 -6.803 1.00 0.00 C ATOM 550 O SER A 45 4.727 5.123 -6.986 1.00 0.00 O ATOM 551 CB SER A 45 2.580 2.709 -8.288 1.00 0.00 C ATOM 552 OG SER A 45 2.894 3.236 -9.564 1.00 0.00 O ATOM 0 H SER A 45 2.579 1.521 -6.238 1.00 0.00 H new ATOM 0 HA SER A 45 4.619 2.750 -7.611 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.453 1.630 -8.374 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.623 3.118 -7.964 1.00 0.00 H new ATOM 0 HG SER A 45 2.180 3.010 -10.196 1.00 0.00 H new ATOM 558 N GLN A 46 2.624 4.998 -6.213 1.00 0.00 N ATOM 559 CA GLN A 46 2.551 6.378 -5.755 1.00 0.00 C ATOM 560 C GLN A 46 3.223 6.548 -4.394 1.00 0.00 C ATOM 561 O GLN A 46 3.850 7.576 -4.138 1.00 0.00 O ATOM 562 CB GLN A 46 1.076 6.803 -5.680 1.00 0.00 C ATOM 563 CG GLN A 46 0.495 7.037 -7.085 1.00 0.00 C ATOM 564 CD GLN A 46 -0.041 5.772 -7.737 1.00 0.00 C ATOM 565 OE1 GLN A 46 0.375 5.369 -8.820 1.00 0.00 O ATOM 566 NE2 GLN A 46 -0.999 5.122 -7.098 1.00 0.00 N ATOM 0 H GLN A 46 1.772 4.465 -6.040 1.00 0.00 H new ATOM 0 HA GLN A 46 3.083 7.013 -6.464 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.498 6.034 -5.168 1.00 0.00 H new ATOM 0 HB3 GLN A 46 0.987 7.715 -5.090 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -0.308 7.771 -7.020 1.00 0.00 H new ATOM 0 HG3 GLN A 46 1.268 7.466 -7.723 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -1.337 5.466 -6.199 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -1.400 4.277 -7.504 1.00 0.00 H new ATOM 575 N CYS A 47 3.066 5.571 -3.498 1.00 0.00 N ATOM 576 CA CYS A 47 3.452 5.740 -2.105 1.00 0.00 C ATOM 577 C CYS A 47 4.964 5.757 -1.897 1.00 0.00 C ATOM 578 O CYS A 47 5.440 6.418 -0.976 1.00 0.00 O ATOM 579 CB CYS A 47 2.801 4.643 -1.254 1.00 0.00 C ATOM 580 SG CYS A 47 2.543 5.037 0.496 1.00 0.00 S ATOM 0 H CYS A 47 2.673 4.656 -3.718 1.00 0.00 H new ATOM 0 HA CYS A 47 3.093 6.719 -1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.836 4.394 -1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.420 3.748 -1.316 1.00 0.00 H new ATOM 585 N TYR A 48 5.704 5.037 -2.738 1.00 0.00 N ATOM 586 CA TYR A 48 7.152 4.920 -2.667 1.00 0.00 C ATOM 587 C TYR A 48 7.807 5.282 -3.995 1.00 0.00 C ATOM 588 O TYR A 48 8.860 5.922 -3.999 1.00 0.00 O ATOM 589 CB TYR A 48 7.554 3.507 -2.288 1.00 0.00 C ATOM 590 CG TYR A 48 7.336 3.126 -0.854 1.00 0.00 C ATOM 591 CD1 TYR A 48 8.336 3.435 0.082 1.00 0.00 C ATOM 592 CD2 TYR A 48 6.234 2.337 -0.492 1.00 0.00 C ATOM 593 CE1 TYR A 48 8.258 2.929 1.384 1.00 0.00 C ATOM 594 CE2 TYR A 48 6.192 1.766 0.789 1.00 0.00 C ATOM 595 CZ TYR A 48 7.212 2.054 1.723 1.00 0.00 C ATOM 596 OH TYR A 48 7.214 1.475 2.942 1.00 0.00 O ATOM 0 H TYR A 48 5.298 4.505 -3.508 1.00 0.00 H new ATOM 0 HA TYR A 48 7.495 5.619 -1.904 1.00 0.00 H new ATOM 0 HB2 TYR A 48 6.999 2.811 -2.917 1.00 0.00 H new ATOM 0 HB3 TYR A 48 8.610 3.375 -2.522 1.00 0.00 H new ATOM 0 HD1 TYR A 48 9.166 4.064 -0.203 1.00 0.00 H new ATOM 0 HD2 TYR A 48 5.428 2.171 -1.191 1.00 0.00 H new ATOM 0 HE1 TYR A 48 8.995 3.208 2.122 1.00 0.00 H new ATOM 0 HE2 TYR A 48 5.381 1.107 1.061 1.00 0.00 H new ATOM 0 HH TYR A 48 7.654 2.069 3.585 1.00 0.00 H new ATOM 606 N GLY A 49 7.208 4.874 -5.114 1.00 0.00 N ATOM 607 CA GLY A 49 7.775 5.038 -6.447 1.00 0.00 C ATOM 608 C GLY A 49 7.812 3.744 -7.254 1.00 0.00 C ATOM 609 O GLY A 49 8.183 3.769 -8.432 1.00 0.00 O ATOM 0 H GLY A 49 6.299 4.412 -5.116 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.193 5.781 -6.992 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.788 5.430 -6.357 1.00 0.00 H new ATOM 613 N GLY A 50 7.399 2.627 -6.653 1.00 0.00 N ATOM 614 CA GLY A 50 7.373 1.319 -7.272 1.00 0.00 C ATOM 615 C GLY A 50 8.770 0.711 -7.355 1.00 0.00 C ATOM 616 O GLY A 50 9.328 0.571 -8.450 1.00 0.00 O ATOM 0 H GLY A 50 7.064 2.617 -5.690 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.721 0.658 -6.701 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.949 1.398 -8.273 1.00 0.00 H new ATOM 620 N CYS A 51 9.270 0.281 -6.191 1.00 0.00 N ATOM 621 CA CYS A 51 10.607 -0.250 -5.909 1.00 0.00 C ATOM 622 C CYS A 51 11.684 0.832 -5.986 1.00 0.00 C ATOM 623 O CYS A 51 12.856 0.495 -5.716 1.00 0.00 O ATOM 624 CB CYS A 51 10.948 -1.459 -6.785 1.00 0.00 C ATOM 625 SG CYS A 51 10.314 -3.071 -6.251 1.00 0.00 S ATOM 626 OXT CYS A 51 11.331 2.018 -6.136 1.00 0.00 O ATOM 0 H CYS A 51 8.697 0.298 -5.347 1.00 0.00 H new ATOM 0 HA CYS A 51 10.588 -0.605 -4.879 1.00 0.00 H new ATOM 0 HB2 CYS A 51 10.574 -1.265 -7.790 1.00 0.00 H new ATOM 0 HB3 CYS A 51 12.033 -1.529 -6.857 1.00 0.00 H new TER 631 CYS A 51