USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=11 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 Single : A 1 GLY N :NH3+ -167:sc= 0.897 (180deg=0.717) USER MOD Single : A 5 GLN : amide:sc= -0.195 X(o=-0.2,f=-0.34) USER MOD Single : A 8 SER OG : rot 62:sc= 0.00314 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= 0.413 K(o=0.41,f=-0.97) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 21 THR OG1 : rot -40:sc= 0.227 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot -113:sc= 1.38 USER MOD Single : A 36 SER OG : rot -60:sc= 0.527 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 -111:sc= -0.155 USER MOD Single : A 45 SER OG : rot 86:sc= 0.0157 USER MOD Single : A 46 GLN : amide:sc= -0.201 X(o=-0.2,f=-0.12) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.777 -6.790 -3.062 1.00 0.00 N ATOM 2 CA GLY A 1 -7.677 -7.012 -1.618 1.00 0.00 C ATOM 3 C GLY A 1 -7.917 -5.725 -0.848 1.00 0.00 C ATOM 4 O GLY A 1 -8.583 -4.804 -1.321 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.829 -7.706 -3.551 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.633 -6.237 -3.270 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.940 -6.269 -3.392 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.404 -7.764 -1.311 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.690 -7.406 -1.375 1.00 0.00 H new ATOM 10 N GLU A 2 -7.406 -5.678 0.379 1.00 0.00 N ATOM 11 CA GLU A 2 -7.604 -4.600 1.338 1.00 0.00 C ATOM 12 C GLU A 2 -7.032 -3.283 0.824 1.00 0.00 C ATOM 13 O GLU A 2 -7.604 -2.222 1.091 1.00 0.00 O ATOM 14 CB GLU A 2 -7.010 -4.969 2.710 1.00 0.00 C ATOM 15 CG GLU A 2 -5.496 -5.233 2.598 1.00 0.00 C ATOM 16 CD GLU A 2 -4.946 -6.121 3.722 1.00 0.00 C ATOM 17 OE1 GLU A 2 -5.112 -5.830 4.927 1.00 0.00 O ATOM 18 OE2 GLU A 2 -4.315 -7.155 3.406 1.00 0.00 O ATOM 0 H GLU A 2 -6.816 -6.425 0.747 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.678 -4.461 1.463 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.191 -4.161 3.419 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -7.510 -5.855 3.101 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.287 -5.705 1.638 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.967 -4.280 2.607 1.00 0.00 H new ATOM 25 N CYS A 3 -5.917 -3.337 0.090 1.00 0.00 N ATOM 26 CA CYS A 3 -5.232 -2.138 -0.352 1.00 0.00 C ATOM 27 C CYS A 3 -5.909 -1.597 -1.615 1.00 0.00 C ATOM 28 O CYS A 3 -6.138 -0.387 -1.708 1.00 0.00 O ATOM 29 CB CYS A 3 -3.748 -2.446 -0.543 1.00 0.00 C ATOM 30 SG CYS A 3 -2.762 -1.026 -1.061 1.00 0.00 S ATOM 0 H CYS A 3 -5.475 -4.207 -0.207 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.298 -1.351 0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.345 -2.833 0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.645 -3.237 -1.286 1.00 0.00 H new ATOM 35 N GLU A 4 -6.336 -2.485 -2.527 1.00 0.00 N ATOM 36 CA GLU A 4 -7.293 -2.152 -3.578 1.00 0.00 C ATOM 37 C GLU A 4 -8.479 -1.397 -2.977 1.00 0.00 C ATOM 38 O GLU A 4 -8.825 -0.324 -3.466 1.00 0.00 O ATOM 39 CB GLU A 4 -7.843 -3.412 -4.268 1.00 0.00 C ATOM 40 CG GLU A 4 -7.161 -3.866 -5.563 1.00 0.00 C ATOM 41 CD GLU A 4 -7.998 -5.004 -6.162 1.00 0.00 C ATOM 42 OE1 GLU A 4 -8.992 -4.698 -6.856 1.00 0.00 O ATOM 43 OE2 GLU A 4 -7.758 -6.187 -5.827 1.00 0.00 O ATOM 0 H GLU A 4 -6.022 -3.455 -2.551 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.766 -1.541 -4.311 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.792 -4.235 -3.555 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.898 -3.243 -4.485 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.086 -3.036 -6.266 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.145 -4.205 -5.361 1.00 0.00 H new ATOM 50 N GLN A 5 -9.123 -1.958 -1.949 1.00 0.00 N ATOM 51 CA GLN A 5 -10.379 -1.429 -1.441 1.00 0.00 C ATOM 52 C GLN A 5 -10.190 -0.105 -0.698 1.00 0.00 C ATOM 53 O GLN A 5 -11.134 0.683 -0.628 1.00 0.00 O ATOM 54 CB GLN A 5 -11.052 -2.470 -0.534 1.00 0.00 C ATOM 55 CG GLN A 5 -12.574 -2.263 -0.428 1.00 0.00 C ATOM 56 CD GLN A 5 -13.269 -2.492 -1.769 1.00 0.00 C ATOM 57 OE1 GLN A 5 -13.026 -3.496 -2.427 1.00 0.00 O ATOM 58 NE2 GLN A 5 -14.141 -1.598 -2.213 1.00 0.00 N ATOM 0 H GLN A 5 -8.787 -2.784 -1.454 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.024 -1.222 -2.295 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.850 -3.469 -0.921 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.611 -2.419 0.462 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.984 -2.947 0.316 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.780 -1.251 -0.079 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -14.341 -0.763 -1.662 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.612 -1.745 -3.106 1.00 0.00 H new ATOM 67 N CYS A 6 -9.006 0.159 -0.137 1.00 0.00 N ATOM 68 CA CYS A 6 -8.708 1.471 0.424 1.00 0.00 C ATOM 69 C CYS A 6 -8.692 2.505 -0.705 1.00 0.00 C ATOM 70 O CYS A 6 -9.301 3.566 -0.595 1.00 0.00 O ATOM 71 CB CYS A 6 -7.382 1.444 1.183 1.00 0.00 C ATOM 72 SG CYS A 6 -7.185 2.906 2.231 1.00 0.00 S ATOM 0 H CYS A 6 -8.246 -0.517 -0.062 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.480 1.749 1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.332 0.545 1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.557 1.391 0.473 1.00 0.00 H new ATOM 77 N PHE A 7 -8.058 2.163 -1.827 1.00 0.00 N ATOM 78 CA PHE A 7 -8.074 2.996 -3.018 1.00 0.00 C ATOM 79 C PHE A 7 -9.482 3.149 -3.590 1.00 0.00 C ATOM 80 O PHE A 7 -9.832 4.254 -4.007 1.00 0.00 O ATOM 81 CB PHE A 7 -7.108 2.436 -4.063 1.00 0.00 C ATOM 82 CG PHE A 7 -5.838 3.246 -4.114 1.00 0.00 C ATOM 83 CD1 PHE A 7 -5.849 4.483 -4.783 1.00 0.00 C ATOM 84 CD2 PHE A 7 -4.696 2.839 -3.399 1.00 0.00 C ATOM 85 CE1 PHE A 7 -4.722 5.314 -4.742 1.00 0.00 C ATOM 86 CE2 PHE A 7 -3.557 3.658 -3.408 1.00 0.00 C ATOM 87 CZ PHE A 7 -3.565 4.893 -4.070 1.00 0.00 C ATOM 0 H PHE A 7 -7.522 1.302 -1.930 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.742 3.995 -2.734 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.872 1.398 -3.826 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.585 2.439 -5.043 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.728 4.793 -5.329 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.697 1.909 -2.851 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.744 6.278 -5.228 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.662 3.332 -2.898 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.684 5.518 -4.063 1.00 0.00 H new ATOM 97 N SER A 8 -10.305 2.091 -3.599 1.00 0.00 N ATOM 98 CA SER A 8 -11.705 2.215 -3.993 1.00 0.00 C ATOM 99 C SER A 8 -12.396 3.258 -3.121 1.00 0.00 C ATOM 100 O SER A 8 -13.152 4.075 -3.646 1.00 0.00 O ATOM 101 CB SER A 8 -12.459 0.886 -3.884 1.00 0.00 C ATOM 102 OG SER A 8 -11.904 -0.100 -4.727 1.00 0.00 O ATOM 0 H SER A 8 -10.022 1.146 -3.338 1.00 0.00 H new ATOM 0 HA SER A 8 -11.721 2.523 -5.039 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.435 0.538 -2.851 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.506 1.039 -4.144 1.00 0.00 H new ATOM 0 HG SER A 8 -10.980 -0.281 -4.455 1.00 0.00 H new ATOM 108 N ASP A 9 -12.104 3.274 -1.819 1.00 0.00 N ATOM 109 CA ASP A 9 -12.653 4.245 -0.885 1.00 0.00 C ATOM 110 C ASP A 9 -11.821 5.534 -0.848 1.00 0.00 C ATOM 111 O ASP A 9 -11.789 6.233 0.159 1.00 0.00 O ATOM 112 CB ASP A 9 -12.709 3.585 0.498 1.00 0.00 C ATOM 113 CG ASP A 9 -13.717 4.256 1.423 1.00 0.00 C ATOM 114 OD1 ASP A 9 -14.888 4.369 0.996 1.00 0.00 O ATOM 115 OD2 ASP A 9 -13.442 4.391 2.637 1.00 0.00 O ATOM 0 H ASP A 9 -11.471 2.603 -1.383 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.653 4.537 -1.207 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.969 2.532 0.385 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.720 3.622 0.955 1.00 0.00 H new ATOM 120 N GLY A 10 -11.283 5.952 -1.994 1.00 0.00 N ATOM 121 CA GLY A 10 -10.692 7.265 -2.212 1.00 0.00 C ATOM 122 C GLY A 10 -9.320 7.504 -1.584 1.00 0.00 C ATOM 123 O GLY A 10 -8.889 8.657 -1.605 1.00 0.00 O ATOM 0 H GLY A 10 -11.247 5.361 -2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.609 7.428 -3.286 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.380 8.018 -1.827 1.00 0.00 H new ATOM 127 N GLY A 11 -8.648 6.493 -1.030 1.00 0.00 N ATOM 128 CA GLY A 11 -7.389 6.706 -0.325 1.00 0.00 C ATOM 129 C GLY A 11 -6.194 6.917 -1.259 1.00 0.00 C ATOM 130 O GLY A 11 -6.306 6.680 -2.460 1.00 0.00 O ATOM 0 H GLY A 11 -8.957 5.521 -1.057 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.489 7.574 0.326 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.191 5.847 0.317 1.00 0.00 H new ATOM 134 N ASP A 12 -5.052 7.354 -0.706 1.00 0.00 N ATOM 135 CA ASP A 12 -3.826 7.639 -1.466 1.00 0.00 C ATOM 136 C ASP A 12 -2.676 6.763 -0.916 1.00 0.00 C ATOM 137 O ASP A 12 -2.547 5.598 -1.271 1.00 0.00 O ATOM 138 CB ASP A 12 -3.435 9.143 -1.416 1.00 0.00 C ATOM 139 CG ASP A 12 -3.661 9.869 -0.074 1.00 0.00 C ATOM 140 OD1 ASP A 12 -2.789 9.748 0.827 1.00 0.00 O ATOM 141 OD2 ASP A 12 -4.665 10.589 0.077 1.00 0.00 O ATOM 0 H ASP A 12 -4.953 7.521 0.295 1.00 0.00 H new ATOM 0 HA ASP A 12 -4.012 7.399 -2.513 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.380 9.230 -1.678 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.999 9.668 -2.187 1.00 0.00 H new ATOM 146 N CYS A 13 -1.850 7.292 -0.007 1.00 0.00 N ATOM 147 CA CYS A 13 -0.677 6.663 0.592 1.00 0.00 C ATOM 148 C CYS A 13 -0.645 6.937 2.095 1.00 0.00 C ATOM 149 O CYS A 13 -0.254 6.058 2.869 1.00 0.00 O ATOM 150 CB CYS A 13 0.623 7.163 -0.056 1.00 0.00 C ATOM 151 SG CYS A 13 1.003 6.461 -1.678 1.00 0.00 S ATOM 0 H CYS A 13 -1.997 8.236 0.351 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.750 5.589 0.418 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.567 8.247 -0.153 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.452 6.946 0.618 1.00 0.00 H new ATOM 156 N THR A 14 -1.070 8.126 2.530 1.00 0.00 N ATOM 157 CA THR A 14 -1.230 8.428 3.946 1.00 0.00 C ATOM 158 C THR A 14 -2.396 7.586 4.459 1.00 0.00 C ATOM 159 O THR A 14 -2.234 6.705 5.304 1.00 0.00 O ATOM 160 CB THR A 14 -1.473 9.938 4.147 1.00 0.00 C ATOM 161 OG1 THR A 14 -0.505 10.701 3.449 1.00 0.00 O ATOM 162 CG2 THR A 14 -1.386 10.319 5.623 1.00 0.00 C ATOM 0 H THR A 14 -1.311 8.900 1.910 1.00 0.00 H new ATOM 0 HA THR A 14 -0.329 8.183 4.508 1.00 0.00 H new ATOM 0 HB THR A 14 -2.472 10.150 3.765 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.678 11.655 3.588 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.562 11.389 5.734 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.139 9.768 6.186 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.395 10.073 6.005 1.00 0.00 H new ATOM 170 N THR A 15 -3.578 7.811 3.886 1.00 0.00 N ATOM 171 CA THR A 15 -4.858 7.460 4.484 1.00 0.00 C ATOM 172 C THR A 15 -5.242 5.984 4.196 1.00 0.00 C ATOM 173 O THR A 15 -6.408 5.601 4.174 1.00 0.00 O ATOM 174 CB THR A 15 -5.800 8.524 3.868 1.00 0.00 C ATOM 175 OG1 THR A 15 -7.005 8.713 4.558 1.00 0.00 O ATOM 176 CG2 THR A 15 -6.094 8.273 2.390 1.00 0.00 C ATOM 0 H THR A 15 -3.670 8.253 2.971 1.00 0.00 H new ATOM 0 HA THR A 15 -4.884 7.485 5.573 1.00 0.00 H new ATOM 0 HB THR A 15 -5.228 9.447 3.968 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.537 9.400 4.105 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.759 9.051 2.014 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.162 8.289 1.826 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.572 7.300 2.274 1.00 0.00 H new ATOM 184 N CYS A 16 -4.241 5.102 4.161 1.00 0.00 N ATOM 185 CA CYS A 16 -4.306 3.656 3.947 1.00 0.00 C ATOM 186 C CYS A 16 -3.152 2.970 4.686 1.00 0.00 C ATOM 187 O CYS A 16 -2.991 1.756 4.545 1.00 0.00 O ATOM 188 CB CYS A 16 -4.210 3.355 2.438 1.00 0.00 C ATOM 189 SG CYS A 16 -5.605 3.909 1.431 1.00 0.00 S ATOM 0 H CYS A 16 -3.278 5.410 4.294 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.252 3.276 4.332 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.302 3.818 2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.099 2.278 2.309 1.00 0.00 H new ATOM 194 N PHE A 17 -2.353 3.710 5.467 1.00 0.00 N ATOM 195 CA PHE A 17 -1.221 3.166 6.201 1.00 0.00 C ATOM 196 C PHE A 17 -1.510 3.063 7.702 1.00 0.00 C ATOM 197 O PHE A 17 -0.983 2.161 8.354 1.00 0.00 O ATOM 198 CB PHE A 17 0.021 4.019 5.908 1.00 0.00 C ATOM 199 CG PHE A 17 1.295 3.464 6.513 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.636 2.126 6.275 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.111 4.242 7.353 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.737 1.536 6.905 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.219 3.653 7.991 1.00 0.00 C ATOM 204 CZ PHE A 17 3.533 2.300 7.759 1.00 0.00 C ATOM 0 H PHE A 17 -2.483 4.713 5.603 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.035 2.146 5.865 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.148 4.103 4.829 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.143 5.027 6.289 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.038 1.540 5.593 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.889 5.287 7.508 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.969 0.496 6.731 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.830 4.240 8.660 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.390 1.854 8.242 1.00 0.00 H new ATOM 214 N ASN A 18 -2.372 3.931 8.248 1.00 0.00 N ATOM 215 CA ASN A 18 -2.714 4.036 9.675 1.00 0.00 C ATOM 216 C ASN A 18 -1.474 4.031 10.587 1.00 0.00 C ATOM 217 O ASN A 18 -1.488 3.459 11.672 1.00 0.00 O ATOM 218 CB ASN A 18 -3.673 2.897 10.028 1.00 0.00 C ATOM 219 CG ASN A 18 -4.349 3.059 11.384 1.00 0.00 C ATOM 220 OD1 ASN A 18 -4.582 4.167 11.858 1.00 0.00 O ATOM 221 ND2 ASN A 18 -4.762 1.972 12.011 1.00 0.00 N ATOM 0 H ASN A 18 -2.875 4.613 7.680 1.00 0.00 H new ATOM 0 HA ASN A 18 -3.197 4.998 9.847 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.440 2.828 9.256 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.124 1.956 10.017 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.275 2.053 12.889 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.568 1.051 11.617 1.00 0.00 H new ATOM 228 N ASN A 19 -0.376 4.613 10.115 1.00 0.00 N ATOM 229 CA ASN A 19 0.987 4.493 10.606 1.00 0.00 C ATOM 230 C ASN A 19 1.408 3.081 11.053 1.00 0.00 C ATOM 231 O ASN A 19 1.931 2.881 12.155 1.00 0.00 O ATOM 232 CB ASN A 19 1.341 5.620 11.579 1.00 0.00 C ATOM 233 CG ASN A 19 2.849 5.838 11.570 1.00 0.00 C ATOM 234 OD1 ASN A 19 3.406 6.301 10.574 1.00 0.00 O ATOM 235 ND2 ASN A 19 3.525 5.519 12.657 1.00 0.00 N ATOM 0 H ASN A 19 -0.425 5.235 9.308 1.00 0.00 H new ATOM 0 HA ASN A 19 1.627 4.638 9.736 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.828 6.538 11.293 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.005 5.367 12.584 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.536 5.654 12.687 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.037 5.137 13.467 1.00 0.00 H new ATOM 242 N GLY A 20 1.209 2.107 10.159 1.00 0.00 N ATOM 243 CA GLY A 20 1.757 0.760 10.221 1.00 0.00 C ATOM 244 C GLY A 20 0.748 -0.309 10.640 1.00 0.00 C ATOM 245 O GLY A 20 1.112 -1.470 10.816 1.00 0.00 O ATOM 0 H GLY A 20 0.630 2.251 9.332 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.161 0.499 9.243 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.591 0.751 10.923 1.00 0.00 H new ATOM 249 N THR A 21 -0.530 0.052 10.755 1.00 0.00 N ATOM 250 CA THR A 21 -1.619 -0.816 11.204 1.00 0.00 C ATOM 251 C THR A 21 -2.850 -0.558 10.307 1.00 0.00 C ATOM 252 O THR A 21 -3.978 -0.388 10.766 1.00 0.00 O ATOM 253 CB THR A 21 -1.753 -0.728 12.743 1.00 0.00 C ATOM 254 OG1 THR A 21 -2.901 -1.334 13.301 1.00 0.00 O ATOM 255 CG2 THR A 21 -1.699 0.706 13.211 1.00 0.00 C ATOM 0 H THR A 21 -0.848 0.995 10.529 1.00 0.00 H new ATOM 0 HA THR A 21 -1.437 -1.882 11.064 1.00 0.00 H new ATOM 0 HB THR A 21 -0.899 -1.303 13.101 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.675 -1.159 12.726 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.796 0.738 14.296 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.747 1.149 12.918 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.515 1.268 12.757 1.00 0.00 H new ATOM 263 N GLY A 22 -2.614 -0.395 9.001 1.00 0.00 N ATOM 264 CA GLY A 22 -3.598 -0.019 7.985 1.00 0.00 C ATOM 265 C GLY A 22 -3.693 -1.082 6.893 1.00 0.00 C ATOM 266 O GLY A 22 -2.948 -2.062 6.944 1.00 0.00 O ATOM 0 H GLY A 22 -1.683 -0.529 8.606 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.574 0.116 8.452 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.321 0.938 7.542 1.00 0.00 H new ATOM 270 N PRO A 23 -4.568 -0.918 5.887 1.00 0.00 N ATOM 271 CA PRO A 23 -4.780 -1.940 4.868 1.00 0.00 C ATOM 272 C PRO A 23 -3.509 -2.144 4.045 1.00 0.00 C ATOM 273 O PRO A 23 -3.038 -3.274 3.904 1.00 0.00 O ATOM 274 CB PRO A 23 -5.957 -1.443 4.026 1.00 0.00 C ATOM 275 CG PRO A 23 -5.960 0.071 4.234 1.00 0.00 C ATOM 276 CD PRO A 23 -5.430 0.232 5.654 1.00 0.00 C ATOM 0 HA PRO A 23 -5.008 -2.917 5.295 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.830 -1.699 2.974 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.896 -1.891 4.352 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.325 0.578 3.508 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.961 0.489 4.129 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.876 1.164 5.761 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.247 0.262 6.375 1.00 0.00 H new ATOM 284 N CYS A 24 -2.929 -1.056 3.532 1.00 0.00 N ATOM 285 CA CYS A 24 -1.636 -1.101 2.868 1.00 0.00 C ATOM 286 C CYS A 24 -0.590 -0.716 3.910 1.00 0.00 C ATOM 287 O CYS A 24 -0.201 0.444 3.986 1.00 0.00 O ATOM 288 CB CYS A 24 -1.621 -0.217 1.609 1.00 0.00 C ATOM 289 SG CYS A 24 -1.111 -1.108 0.122 1.00 0.00 S ATOM 0 H CYS A 24 -3.345 -0.126 3.568 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.410 -2.100 2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.616 0.199 1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.946 0.624 1.771 1.00 0.00 H new ATOM 294 N ALA A 25 -0.182 -1.667 4.758 1.00 0.00 N ATOM 295 CA ALA A 25 0.806 -1.463 5.813 1.00 0.00 C ATOM 296 C ALA A 25 2.006 -2.385 5.680 1.00 0.00 C ATOM 297 O ALA A 25 3.142 -1.908 5.657 1.00 0.00 O ATOM 298 CB ALA A 25 0.173 -1.570 7.197 1.00 0.00 C ATOM 0 H ALA A 25 -0.541 -2.621 4.725 1.00 0.00 H new ATOM 0 HA ALA A 25 1.181 -0.447 5.692 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.936 -1.413 7.959 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.605 -0.813 7.301 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.265 -2.560 7.321 1.00 0.00 H new ATOM 304 N ASN A 26 1.779 -3.697 5.585 1.00 0.00 N ATOM 305 CA ASN A 26 2.893 -4.634 5.469 1.00 0.00 C ATOM 306 C ASN A 26 3.659 -4.432 4.159 1.00 0.00 C ATOM 307 O ASN A 26 4.863 -4.670 4.111 1.00 0.00 O ATOM 308 CB ASN A 26 2.469 -6.094 5.678 1.00 0.00 C ATOM 309 CG ASN A 26 1.621 -6.672 4.559 1.00 0.00 C ATOM 310 OD1 ASN A 26 2.119 -7.335 3.655 1.00 0.00 O ATOM 311 ND2 ASN A 26 0.313 -6.502 4.634 1.00 0.00 N ATOM 0 H ASN A 26 0.854 -4.126 5.586 1.00 0.00 H new ATOM 0 HA ASN A 26 3.580 -4.407 6.285 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.364 -6.706 5.791 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.913 -6.167 6.613 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.297 -6.925 3.934 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.087 -5.948 5.392 1.00 0.00 H new ATOM 318 N CYS A 27 2.991 -3.890 3.136 1.00 0.00 N ATOM 319 CA CYS A 27 3.603 -3.436 1.894 1.00 0.00 C ATOM 320 C CYS A 27 4.557 -2.253 2.075 1.00 0.00 C ATOM 321 O CYS A 27 5.045 -1.777 1.064 1.00 0.00 O ATOM 322 CB CYS A 27 2.541 -3.189 0.826 1.00 0.00 C ATOM 323 SG CYS A 27 1.692 -4.764 0.515 1.00 0.00 S ATOM 0 H CYS A 27 1.980 -3.753 3.155 1.00 0.00 H new ATOM 0 HA CYS A 27 4.243 -4.245 1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.832 -2.432 1.160 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.999 -2.815 -0.089 1.00 0.00 H new ATOM 328 N LEU A 28 4.831 -1.733 3.280 1.00 0.00 N ATOM 329 CA LEU A 28 5.830 -0.704 3.506 1.00 0.00 C ATOM 330 C LEU A 28 7.002 -1.300 4.283 1.00 0.00 C ATOM 331 O LEU A 28 8.105 -1.464 3.759 1.00 0.00 O ATOM 332 CB LEU A 28 5.197 0.437 4.309 1.00 0.00 C ATOM 333 CG LEU A 28 4.080 1.232 3.631 1.00 0.00 C ATOM 334 CD1 LEU A 28 4.593 2.162 2.540 1.00 0.00 C ATOM 335 CD2 LEU A 28 2.915 0.442 3.057 1.00 0.00 C ATOM 0 H LEU A 28 4.352 -2.027 4.131 1.00 0.00 H new ATOM 0 HA LEU A 28 6.193 -0.319 2.553 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.801 0.020 5.235 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.988 1.134 4.586 1.00 0.00 H new ATOM 0 HG LEU A 28 3.687 1.791 4.480 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.755 2.699 2.096 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.294 2.877 2.971 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.098 1.577 1.771 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.197 1.128 2.607 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.282 -0.248 2.298 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.429 -0.120 3.854 1.00 0.00 H new ATOM 347 N ALA A 29 6.756 -1.640 5.553 1.00 0.00 N ATOM 348 CA ALA A 29 7.785 -2.029 6.511 1.00 0.00 C ATOM 349 C ALA A 29 8.391 -3.409 6.222 1.00 0.00 C ATOM 350 O ALA A 29 9.310 -3.824 6.929 1.00 0.00 O ATOM 351 CB ALA A 29 7.212 -1.939 7.930 1.00 0.00 C ATOM 0 H ALA A 29 5.815 -1.651 5.947 1.00 0.00 H new ATOM 0 HA ALA A 29 8.617 -1.331 6.413 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.977 -2.229 8.650 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.894 -0.916 8.130 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.357 -2.609 8.020 1.00 0.00 H new ATOM 357 N GLY A 30 7.912 -4.121 5.201 1.00 0.00 N ATOM 358 CA GLY A 30 8.537 -5.318 4.685 1.00 0.00 C ATOM 359 C GLY A 30 8.104 -5.503 3.243 1.00 0.00 C ATOM 360 O GLY A 30 7.259 -6.359 2.983 1.00 0.00 O ATOM 0 H GLY A 30 7.058 -3.867 4.705 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.622 -5.236 4.747 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.248 -6.183 5.281 1.00 0.00 H new ATOM 364 N TYR A 31 8.634 -4.705 2.303 1.00 0.00 N ATOM 365 CA TYR A 31 8.122 -4.761 0.933 1.00 0.00 C ATOM 366 C TYR A 31 9.167 -5.065 -0.160 1.00 0.00 C ATOM 367 O TYR A 31 9.027 -4.580 -1.287 1.00 0.00 O ATOM 368 CB TYR A 31 7.463 -3.377 0.753 1.00 0.00 C ATOM 369 CG TYR A 31 8.253 -2.291 0.049 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.648 -2.191 0.173 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.563 -1.412 -0.790 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.351 -1.315 -0.674 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.246 -0.491 -1.595 1.00 0.00 C ATOM 374 CZ TYR A 31 9.661 -0.478 -1.579 1.00 0.00 C ATOM 375 OH TYR A 31 10.348 0.291 -2.467 1.00 0.00 O ATOM 0 H TYR A 31 9.389 -4.038 2.460 1.00 0.00 H new ATOM 0 HA TYR A 31 7.439 -5.601 0.807 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.533 -3.521 0.204 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.195 -3.005 1.742 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.175 -2.779 0.910 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.484 -1.443 -0.818 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.430 -1.282 -0.632 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.700 0.200 -2.220 1.00 0.00 H new ATOM 0 HH TYR A 31 10.228 1.237 -2.242 1.00 0.00 H new ATOM 385 N PRO A 32 10.009 -6.098 -0.025 1.00 0.00 N ATOM 386 CA PRO A 32 11.038 -6.340 -1.030 1.00 0.00 C ATOM 387 C PRO A 32 10.424 -6.869 -2.331 1.00 0.00 C ATOM 388 O PRO A 32 10.951 -6.634 -3.422 1.00 0.00 O ATOM 389 CB PRO A 32 12.016 -7.318 -0.387 1.00 0.00 C ATOM 390 CG PRO A 32 11.251 -7.966 0.764 1.00 0.00 C ATOM 391 CD PRO A 32 10.192 -6.943 1.137 1.00 0.00 C ATOM 0 HA PRO A 32 11.556 -5.426 -1.322 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.351 -8.066 -1.105 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.905 -6.802 -0.025 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.801 -8.911 0.460 1.00 0.00 H new ATOM 0 HG3 PRO A 32 11.908 -8.182 1.606 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.258 -7.434 1.411 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.507 -6.355 1.999 1.00 0.00 H new ATOM 399 N ALA A 33 9.265 -7.509 -2.220 1.00 0.00 N ATOM 400 CA ALA A 33 8.495 -8.103 -3.294 1.00 0.00 C ATOM 401 C ALA A 33 7.216 -7.310 -3.607 1.00 0.00 C ATOM 402 O ALA A 33 6.413 -7.754 -4.421 1.00 0.00 O ATOM 403 CB ALA A 33 8.163 -9.523 -2.859 1.00 0.00 C ATOM 0 H ALA A 33 8.813 -7.632 -1.314 1.00 0.00 H new ATOM 0 HA ALA A 33 9.076 -8.095 -4.216 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.581 -10.015 -3.638 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.086 -10.077 -2.691 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.584 -9.495 -1.936 1.00 0.00 H new ATOM 409 N GLY A 34 6.954 -6.188 -2.926 1.00 0.00 N ATOM 410 CA GLY A 34 5.644 -5.540 -2.968 1.00 0.00 C ATOM 411 C GLY A 34 5.221 -5.108 -4.374 1.00 0.00 C ATOM 412 O GLY A 34 4.025 -5.110 -4.664 1.00 0.00 O ATOM 0 H GLY A 34 7.637 -5.711 -2.338 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.896 -6.224 -2.566 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.659 -4.666 -2.317 1.00 0.00 H new ATOM 416 N CYS A 35 6.171 -4.803 -5.264 1.00 0.00 N ATOM 417 CA CYS A 35 5.911 -4.536 -6.674 1.00 0.00 C ATOM 418 C CYS A 35 5.261 -5.697 -7.429 1.00 0.00 C ATOM 419 O CYS A 35 4.686 -5.465 -8.491 1.00 0.00 O ATOM 420 CB CYS A 35 7.216 -4.231 -7.408 1.00 0.00 C ATOM 421 SG CYS A 35 8.165 -2.853 -6.740 1.00 0.00 S ATOM 0 H CYS A 35 7.158 -4.735 -5.016 1.00 0.00 H new ATOM 0 HA CYS A 35 5.221 -3.692 -6.666 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.841 -5.124 -7.392 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.987 -4.021 -8.453 1.00 0.00 H new ATOM 426 N SER A 36 5.391 -6.939 -6.956 1.00 0.00 N ATOM 427 CA SER A 36 4.752 -8.084 -7.563 1.00 0.00 C ATOM 428 C SER A 36 3.402 -8.376 -6.915 1.00 0.00 C ATOM 429 O SER A 36 2.582 -9.119 -7.450 1.00 0.00 O ATOM 430 CB SER A 36 5.723 -9.252 -7.477 1.00 0.00 C ATOM 431 OG SER A 36 5.721 -9.966 -6.256 1.00 0.00 O ATOM 0 H SER A 36 5.950 -7.168 -6.134 1.00 0.00 H new ATOM 0 HA SER A 36 4.524 -7.890 -8.611 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.496 -9.949 -8.284 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.731 -8.876 -7.655 1.00 0.00 H new ATOM 0 HG SER A 36 5.957 -9.360 -5.523 1.00 0.00 H new ATOM 437 N ASN A 37 3.133 -7.781 -5.753 1.00 0.00 N ATOM 438 CA ASN A 37 1.840 -7.867 -5.099 1.00 0.00 C ATOM 439 C ASN A 37 0.928 -6.819 -5.706 1.00 0.00 C ATOM 440 O ASN A 37 0.887 -5.696 -5.210 1.00 0.00 O ATOM 441 CB ASN A 37 1.954 -7.743 -3.566 1.00 0.00 C ATOM 442 CG ASN A 37 1.578 -9.099 -3.002 1.00 0.00 C ATOM 443 OD1 ASN A 37 2.314 -10.069 -3.166 1.00 0.00 O ATOM 444 ND2 ASN A 37 0.373 -9.218 -2.470 1.00 0.00 N ATOM 0 H ASN A 37 3.816 -7.223 -5.240 1.00 0.00 H new ATOM 0 HA ASN A 37 1.409 -8.854 -5.269 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.967 -7.467 -3.272 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.289 -6.966 -3.188 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.031 -10.135 -2.183 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.214 -8.393 -2.347 1.00 0.00 H new ATOM 451 N SER A 38 0.205 -7.150 -6.778 1.00 0.00 N ATOM 452 CA SER A 38 -0.633 -6.205 -7.516 1.00 0.00 C ATOM 453 C SER A 38 -1.600 -5.429 -6.604 1.00 0.00 C ATOM 454 O SER A 38 -1.794 -4.234 -6.829 1.00 0.00 O ATOM 455 CB SER A 38 -1.357 -6.931 -8.651 1.00 0.00 C ATOM 456 OG SER A 38 -1.093 -6.276 -9.873 1.00 0.00 O ATOM 0 H SER A 38 0.185 -8.095 -7.162 1.00 0.00 H new ATOM 0 HA SER A 38 0.017 -5.447 -7.953 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.026 -7.968 -8.703 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.430 -6.948 -8.460 1.00 0.00 H new ATOM 0 HG SER A 38 -1.555 -6.742 -10.601 1.00 0.00 H new ATOM 462 N ASP A 39 -2.122 -6.045 -5.532 1.00 0.00 N ATOM 463 CA ASP A 39 -2.983 -5.376 -4.542 1.00 0.00 C ATOM 464 C ASP A 39 -2.295 -4.175 -3.888 1.00 0.00 C ATOM 465 O ASP A 39 -2.942 -3.175 -3.593 1.00 0.00 O ATOM 466 CB ASP A 39 -3.436 -6.362 -3.454 1.00 0.00 C ATOM 467 CG ASP A 39 -4.442 -5.715 -2.480 1.00 0.00 C ATOM 468 OD1 ASP A 39 -5.518 -5.275 -2.943 1.00 0.00 O ATOM 469 OD2 ASP A 39 -4.216 -5.724 -1.254 1.00 0.00 O ATOM 0 H ASP A 39 -1.957 -7.030 -5.325 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.853 -5.010 -5.087 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.892 -7.235 -3.921 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.567 -6.715 -2.898 1.00 0.00 H new ATOM 474 N CYS A 40 -0.972 -4.242 -3.721 1.00 0.00 N ATOM 475 CA CYS A 40 -0.132 -3.207 -3.137 1.00 0.00 C ATOM 476 C CYS A 40 0.579 -2.403 -4.219 1.00 0.00 C ATOM 477 O CYS A 40 1.015 -1.301 -3.934 1.00 0.00 O ATOM 478 CB CYS A 40 0.882 -3.858 -2.174 1.00 0.00 C ATOM 479 SG CYS A 40 0.093 -4.343 -0.632 1.00 0.00 S ATOM 0 H CYS A 40 -0.436 -5.062 -4.005 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.759 -2.512 -2.578 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.329 -4.732 -2.648 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.692 -3.159 -1.967 1.00 0.00 H new ATOM 484 N THR A 41 0.701 -2.913 -5.442 1.00 0.00 N ATOM 485 CA THR A 41 1.520 -2.331 -6.489 1.00 0.00 C ATOM 486 C THR A 41 1.095 -0.894 -6.792 1.00 0.00 C ATOM 487 O THR A 41 1.939 -0.020 -6.665 1.00 0.00 O ATOM 488 CB THR A 41 1.461 -3.270 -7.692 1.00 0.00 C ATOM 489 OG1 THR A 41 2.070 -4.505 -7.364 1.00 0.00 O ATOM 490 CG2 THR A 41 2.171 -2.799 -8.941 1.00 0.00 C ATOM 0 H THR A 41 0.219 -3.763 -5.734 1.00 0.00 H new ATOM 0 HA THR A 41 2.560 -2.241 -6.177 1.00 0.00 H new ATOM 0 HB THR A 41 0.395 -3.331 -7.912 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.904 -4.602 -7.869 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.061 -3.547 -9.726 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.736 -1.857 -9.274 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.229 -2.653 -8.725 1.00 0.00 H new ATOM 498 N ALA A 42 -0.165 -0.609 -7.144 1.00 0.00 N ATOM 499 CA ALA A 42 -0.552 0.748 -7.547 1.00 0.00 C ATOM 500 C ALA A 42 -0.371 1.753 -6.402 1.00 0.00 C ATOM 501 O ALA A 42 0.056 2.881 -6.663 1.00 0.00 O ATOM 502 CB ALA A 42 -2.005 0.759 -8.044 1.00 0.00 C ATOM 0 H ALA A 42 -0.924 -1.290 -7.158 1.00 0.00 H new ATOM 0 HA ALA A 42 0.106 1.054 -8.360 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.281 1.771 -8.340 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.102 0.091 -8.900 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.665 0.422 -7.245 1.00 0.00 H new ATOM 508 N PHE A 43 -0.643 1.341 -5.155 1.00 0.00 N ATOM 509 CA PHE A 43 -0.298 2.091 -3.951 1.00 0.00 C ATOM 510 C PHE A 43 1.205 2.357 -3.957 1.00 0.00 C ATOM 511 O PHE A 43 1.612 3.512 -4.011 1.00 0.00 O ATOM 512 CB PHE A 43 -0.772 1.331 -2.695 1.00 0.00 C ATOM 513 CG PHE A 43 -0.319 1.866 -1.347 1.00 0.00 C ATOM 514 CD1 PHE A 43 0.934 1.465 -0.861 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.146 2.664 -0.531 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.405 1.922 0.375 1.00 0.00 C ATOM 517 CE2 PHE A 43 -0.685 3.087 0.730 1.00 0.00 C ATOM 518 CZ PHE A 43 0.598 2.741 1.175 1.00 0.00 C ATOM 0 H PHE A 43 -1.118 0.460 -4.958 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.808 3.054 -3.934 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.862 1.313 -2.702 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.436 0.298 -2.779 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.544 0.794 -1.449 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.130 2.950 -0.872 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.392 1.643 0.713 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.327 3.684 1.361 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.961 3.102 2.126 1.00 0.00 H new ATOM 528 N LEU A 44 2.050 1.322 -3.922 1.00 0.00 N ATOM 529 CA LEU A 44 3.492 1.500 -3.829 1.00 0.00 C ATOM 530 C LEU A 44 4.090 2.279 -4.997 1.00 0.00 C ATOM 531 O LEU A 44 5.040 3.030 -4.803 1.00 0.00 O ATOM 532 CB LEU A 44 4.207 0.151 -3.717 1.00 0.00 C ATOM 533 CG LEU A 44 3.832 -0.677 -2.486 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.504 -2.046 -2.639 1.00 0.00 C ATOM 535 CD2 LEU A 44 4.162 0.057 -1.183 1.00 0.00 C ATOM 0 H LEU A 44 1.752 0.347 -3.957 1.00 0.00 H new ATOM 0 HA LEU A 44 3.649 2.089 -2.925 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.989 -0.434 -4.610 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.283 0.326 -3.705 1.00 0.00 H new ATOM 0 HG LEU A 44 2.755 -0.829 -2.422 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.261 -2.669 -1.778 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.145 -2.528 -3.549 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.585 -1.916 -2.699 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.880 -0.565 -0.334 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.231 0.264 -1.143 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.609 0.996 -1.144 1.00 0.00 H new ATOM 547 N SER A 45 3.535 2.143 -6.190 1.00 0.00 N ATOM 548 CA SER A 45 3.829 2.927 -7.364 1.00 0.00 C ATOM 549 C SER A 45 3.632 4.423 -7.064 1.00 0.00 C ATOM 550 O SER A 45 4.514 5.224 -7.389 1.00 0.00 O ATOM 551 CB SER A 45 2.911 2.379 -8.463 1.00 0.00 C ATOM 552 OG SER A 45 3.468 1.235 -9.076 1.00 0.00 O ATOM 0 H SER A 45 2.823 1.435 -6.369 1.00 0.00 H new ATOM 0 HA SER A 45 4.866 2.848 -7.690 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.940 2.129 -8.037 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.740 3.150 -9.215 1.00 0.00 H new ATOM 0 HG SER A 45 3.225 0.437 -8.562 1.00 0.00 H new ATOM 558 N GLN A 46 2.552 4.810 -6.370 1.00 0.00 N ATOM 559 CA GLN A 46 2.388 6.172 -5.874 1.00 0.00 C ATOM 560 C GLN A 46 3.393 6.473 -4.756 1.00 0.00 C ATOM 561 O GLN A 46 4.058 7.508 -4.816 1.00 0.00 O ATOM 562 CB GLN A 46 0.942 6.469 -5.422 1.00 0.00 C ATOM 563 CG GLN A 46 -0.052 6.422 -6.594 1.00 0.00 C ATOM 564 CD GLN A 46 -1.380 7.129 -6.321 1.00 0.00 C ATOM 565 OE1 GLN A 46 -1.417 8.266 -5.856 1.00 0.00 O ATOM 566 NE2 GLN A 46 -2.497 6.515 -6.670 1.00 0.00 N ATOM 0 H GLN A 46 1.776 4.188 -6.141 1.00 0.00 H new ATOM 0 HA GLN A 46 2.595 6.840 -6.710 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.643 5.744 -4.665 1.00 0.00 H new ATOM 0 HB3 GLN A 46 0.904 7.453 -4.954 1.00 0.00 H new ATOM 0 HG2 GLN A 46 0.414 6.875 -7.469 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -0.253 5.380 -6.843 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -2.461 5.571 -7.056 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -3.395 6.985 -6.554 1.00 0.00 H new ATOM 575 N CYS A 47 3.501 5.640 -3.718 1.00 0.00 N ATOM 576 CA CYS A 47 4.239 6.028 -2.517 1.00 0.00 C ATOM 577 C CYS A 47 5.753 5.971 -2.757 1.00 0.00 C ATOM 578 O CYS A 47 6.445 6.978 -2.590 1.00 0.00 O ATOM 579 CB CYS A 47 3.801 5.223 -1.279 1.00 0.00 C ATOM 580 SG CYS A 47 2.045 4.767 -1.221 1.00 0.00 S ATOM 0 H CYS A 47 3.093 4.706 -3.685 1.00 0.00 H new ATOM 0 HA CYS A 47 3.990 7.066 -2.298 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.396 4.311 -1.231 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.037 5.805 -0.388 1.00 0.00 H new ATOM 585 N TYR A 48 6.280 4.800 -3.112 1.00 0.00 N ATOM 586 CA TYR A 48 7.695 4.559 -3.385 1.00 0.00 C ATOM 587 C TYR A 48 8.065 4.965 -4.809 1.00 0.00 C ATOM 588 O TYR A 48 8.982 5.761 -4.997 1.00 0.00 O ATOM 589 CB TYR A 48 8.052 3.097 -3.144 1.00 0.00 C ATOM 590 CG TYR A 48 8.167 2.766 -1.675 1.00 0.00 C ATOM 591 CD1 TYR A 48 7.033 2.334 -0.973 1.00 0.00 C ATOM 592 CD2 TYR A 48 9.424 2.781 -1.044 1.00 0.00 C ATOM 593 CE1 TYR A 48 7.188 1.811 0.317 1.00 0.00 C ATOM 594 CE2 TYR A 48 9.571 2.311 0.275 1.00 0.00 C ATOM 595 CZ TYR A 48 8.447 1.795 0.953 1.00 0.00 C ATOM 596 OH TYR A 48 8.556 1.286 2.207 1.00 0.00 O ATOM 0 H TYR A 48 5.710 3.961 -3.221 1.00 0.00 H new ATOM 0 HA TYR A 48 8.271 5.178 -2.697 1.00 0.00 H new ATOM 0 HB2 TYR A 48 7.292 2.461 -3.598 1.00 0.00 H new ATOM 0 HB3 TYR A 48 8.996 2.870 -3.640 1.00 0.00 H new ATOM 0 HD1 TYR A 48 6.053 2.404 -1.421 1.00 0.00 H new ATOM 0 HD2 TYR A 48 10.285 3.157 -1.577 1.00 0.00 H new ATOM 0 HE1 TYR A 48 6.328 1.413 0.834 1.00 0.00 H new ATOM 0 HE2 TYR A 48 10.534 2.345 0.762 1.00 0.00 H new ATOM 0 HH TYR A 48 9.488 1.346 2.505 1.00 0.00 H new ATOM 606 N GLY A 49 7.388 4.393 -5.807 1.00 0.00 N ATOM 607 CA GLY A 49 7.760 4.506 -7.215 1.00 0.00 C ATOM 608 C GLY A 49 7.909 3.158 -7.913 1.00 0.00 C ATOM 609 O GLY A 49 8.113 3.145 -9.124 1.00 0.00 O ATOM 0 H GLY A 49 6.552 3.829 -5.655 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.005 5.095 -7.736 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.700 5.052 -7.292 1.00 0.00 H new ATOM 613 N GLY A 50 7.775 2.042 -7.193 1.00 0.00 N ATOM 614 CA GLY A 50 7.973 0.712 -7.740 1.00 0.00 C ATOM 615 C GLY A 50 9.455 0.326 -7.716 1.00 0.00 C ATOM 616 O GLY A 50 10.188 0.627 -8.656 1.00 0.00 O ATOM 0 H GLY A 50 7.523 2.044 -6.205 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.395 -0.012 -7.165 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.600 0.676 -8.764 1.00 0.00 H new ATOM 620 N CYS A 51 9.823 -0.387 -6.652 1.00 0.00 N ATOM 621 CA CYS A 51 11.097 -1.011 -6.323 1.00 0.00 C ATOM 622 C CYS A 51 11.891 -1.551 -7.518 1.00 0.00 C ATOM 623 O CYS A 51 11.760 -2.742 -7.885 1.00 0.00 O ATOM 624 CB CYS A 51 10.826 -2.106 -5.260 1.00 0.00 C ATOM 625 SG CYS A 51 9.773 -3.556 -5.679 1.00 0.00 S ATOM 626 OXT CYS A 51 12.801 -0.851 -7.992 1.00 0.00 O ATOM 0 H CYS A 51 9.146 -0.560 -5.909 1.00 0.00 H new ATOM 0 HA CYS A 51 11.752 -0.234 -5.929 1.00 0.00 H new ATOM 0 HB2 CYS A 51 11.793 -2.491 -4.937 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.374 -1.616 -4.398 1.00 0.00 H new TER 631 CYS A 51