USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=14 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 2 THR OG1 : rot 17:sc= 0.558 USER MOD Single : A 5 SER OG : rot 31:sc= 0.911 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -173:sc= 0.421 (180deg=0.39) USER MOD Single : A 13 TYR OH : rot 131:sc= 0.59 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0135 USER MOD Single : A 26 TYR OH : rot -147:sc= 0.159 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0808 USER MOD Single : A 29 SER OG : rot 49:sc= 0.0474 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -134:sc= 0.809 USER MOD Single : A 39 THR OG1 : rot -132:sc= 0.404 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 1.181 -6.453 8.511 1.00 0.00 N ATOM 11 CA THR A 2 0.052 -6.397 7.593 1.00 0.00 C ATOM 12 C THR A 2 0.564 -6.347 6.151 1.00 0.00 C ATOM 13 O THR A 2 0.358 -5.369 5.428 1.00 0.00 O ATOM 14 CB THR A 2 -0.821 -5.165 7.896 1.00 0.00 C ATOM 15 OG1 THR A 2 -0.799 -4.889 9.304 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.255 -5.404 7.460 1.00 0.00 C ATOM 0 HA THR A 2 -0.559 -7.291 7.722 1.00 0.00 H new ATOM 0 HB THR A 2 -0.418 -4.316 7.344 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.045 -5.358 9.718 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.855 -4.522 7.683 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.282 -5.599 6.388 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.660 -6.263 7.996 1.00 0.00 H new ATOM 24 N ALA A 3 1.247 -7.418 5.763 1.00 0.00 N ATOM 25 CA ALA A 3 1.932 -7.494 4.482 1.00 0.00 C ATOM 26 C ALA A 3 0.965 -7.497 3.309 1.00 0.00 C ATOM 27 O ALA A 3 -0.085 -8.144 3.342 1.00 0.00 O ATOM 28 CB ALA A 3 2.816 -8.730 4.440 1.00 0.00 C ATOM 0 H ALA A 3 1.340 -8.260 6.331 1.00 0.00 H new ATOM 0 HA ALA A 3 2.548 -6.600 4.387 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.326 -8.780 3.478 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.555 -8.676 5.240 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.202 -9.621 4.572 1.00 0.00 H new ATOM 34 N CYS A 4 1.341 -6.763 2.280 1.00 0.00 N ATOM 35 CA CYS A 4 0.588 -6.696 1.042 1.00 0.00 C ATOM 36 C CYS A 4 1.570 -6.520 -0.110 1.00 0.00 C ATOM 37 O CYS A 4 2.745 -6.221 0.124 1.00 0.00 O ATOM 38 CB CYS A 4 -0.412 -5.536 1.098 1.00 0.00 C ATOM 39 SG CYS A 4 -1.458 -5.358 -0.383 1.00 0.00 S ATOM 0 H CYS A 4 2.185 -6.191 2.279 1.00 0.00 H new ATOM 0 HA CYS A 4 0.020 -7.614 0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.056 -5.672 1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.138 -4.607 1.251 1.00 0.00 H new ATOM 44 N SER A 5 1.113 -6.704 -1.339 1.00 0.00 N ATOM 45 CA SER A 5 2.010 -6.655 -2.478 1.00 0.00 C ATOM 46 C SER A 5 1.327 -6.082 -3.718 1.00 0.00 C ATOM 47 O SER A 5 0.141 -6.318 -3.962 1.00 0.00 O ATOM 48 CB SER A 5 2.554 -8.054 -2.778 1.00 0.00 C ATOM 49 OG SER A 5 3.490 -8.027 -3.841 1.00 0.00 O ATOM 0 H SER A 5 0.136 -6.887 -1.570 1.00 0.00 H new ATOM 0 HA SER A 5 2.834 -5.990 -2.219 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.027 -8.461 -1.885 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.730 -8.720 -3.034 1.00 0.00 H new ATOM 0 HG SER A 5 3.959 -7.167 -3.842 1.00 0.00 H new ATOM 55 N CYS A 6 2.098 -5.324 -4.482 1.00 0.00 N ATOM 56 CA CYS A 6 1.671 -4.808 -5.772 1.00 0.00 C ATOM 57 C CYS A 6 2.696 -5.208 -6.828 1.00 0.00 C ATOM 58 O CYS A 6 3.723 -4.543 -7.003 1.00 0.00 O ATOM 59 CB CYS A 6 1.523 -3.283 -5.733 1.00 0.00 C ATOM 60 SG CYS A 6 0.246 -2.678 -4.575 1.00 0.00 S ATOM 0 H CYS A 6 3.045 -5.048 -4.222 1.00 0.00 H new ATOM 0 HA CYS A 6 0.697 -5.231 -6.019 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.482 -2.844 -5.459 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.285 -2.928 -6.735 1.00 0.00 H new ATOM 65 N GLY A 7 2.442 -6.322 -7.499 1.00 0.00 N ATOM 66 CA GLY A 7 3.381 -6.827 -8.478 1.00 0.00 C ATOM 67 C GLY A 7 4.605 -7.417 -7.813 1.00 0.00 C ATOM 68 O GLY A 7 4.547 -8.510 -7.249 1.00 0.00 O ATOM 0 H GLY A 7 1.600 -6.886 -7.382 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.896 -7.586 -9.092 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.681 -6.020 -9.147 1.00 0.00 H new ATOM 72 N ASN A 8 5.711 -6.690 -7.861 1.00 0.00 N ATOM 73 CA ASN A 8 6.930 -7.115 -7.183 1.00 0.00 C ATOM 74 C ASN A 8 7.124 -6.309 -5.906 1.00 0.00 C ATOM 75 O ASN A 8 7.929 -6.671 -5.041 1.00 0.00 O ATOM 76 CB ASN A 8 8.155 -6.951 -8.089 1.00 0.00 C ATOM 77 CG ASN A 8 8.531 -5.497 -8.313 1.00 0.00 C ATOM 78 OD1 ASN A 8 9.310 -4.917 -7.552 1.00 0.00 O ATOM 79 ND2 ASN A 8 7.995 -4.901 -9.365 1.00 0.00 N ATOM 0 H ASN A 8 5.791 -5.804 -8.361 1.00 0.00 H new ATOM 0 HA ASN A 8 6.827 -8.171 -6.935 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.001 -7.476 -7.646 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.955 -7.422 -9.051 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.222 -3.928 -9.570 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.355 -5.414 -9.971 1.00 0.00 H new ATOM 86 N SER A 9 6.370 -5.224 -5.783 1.00 0.00 N ATOM 87 CA SER A 9 6.497 -4.337 -4.641 1.00 0.00 C ATOM 88 C SER A 9 5.778 -4.938 -3.444 1.00 0.00 C ATOM 89 O SER A 9 4.665 -5.448 -3.568 1.00 0.00 O ATOM 90 CB SER A 9 5.927 -2.956 -4.981 1.00 0.00 C ATOM 91 OG SER A 9 6.534 -2.437 -6.154 1.00 0.00 O ATOM 0 H SER A 9 5.664 -4.940 -6.462 1.00 0.00 H new ATOM 0 HA SER A 9 7.551 -4.218 -4.391 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.849 -3.028 -5.125 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.093 -2.274 -4.147 1.00 0.00 H new ATOM 0 HG SER A 9 6.156 -1.556 -6.356 1.00 0.00 H new ATOM 97 N LYS A 10 6.425 -4.903 -2.293 1.00 0.00 N ATOM 98 CA LYS A 10 5.883 -5.528 -1.094 1.00 0.00 C ATOM 99 C LYS A 10 5.955 -4.562 0.074 1.00 0.00 C ATOM 100 O LYS A 10 6.913 -3.802 0.192 1.00 0.00 O ATOM 101 CB LYS A 10 6.662 -6.806 -0.770 1.00 0.00 C ATOM 102 CG LYS A 10 6.553 -7.876 -1.847 1.00 0.00 C ATOM 103 CD LYS A 10 7.489 -9.043 -1.567 1.00 0.00 C ATOM 104 CE LYS A 10 8.948 -8.634 -1.703 1.00 0.00 C ATOM 105 NZ LYS A 10 9.301 -8.275 -3.103 1.00 0.00 N ATOM 0 H LYS A 10 7.328 -4.448 -2.160 1.00 0.00 H new ATOM 0 HA LYS A 10 4.839 -5.788 -1.272 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.713 -6.554 -0.625 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.299 -7.214 0.173 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.526 -8.236 -1.901 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.790 -7.442 -2.818 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.309 -9.422 -0.561 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.273 -9.858 -2.258 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.148 -7.784 -1.050 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.586 -9.451 -1.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.327 -8.118 -3.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.025 -9.049 -3.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.798 -7.406 -3.376 1.00 0.00 H new ATOM 119 N GLY A 11 4.940 -4.573 0.921 1.00 0.00 N ATOM 120 CA GLY A 11 4.917 -3.665 2.045 1.00 0.00 C ATOM 121 C GLY A 11 3.737 -3.900 2.958 1.00 0.00 C ATOM 122 O GLY A 11 3.369 -5.043 3.224 1.00 0.00 O ATOM 0 H GLY A 11 4.133 -5.193 0.851 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.840 -3.775 2.615 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.889 -2.639 1.678 1.00 0.00 H new ATOM 126 N ILE A 12 3.120 -2.818 3.404 1.00 0.00 N ATOM 127 CA ILE A 12 2.071 -2.887 4.410 1.00 0.00 C ATOM 128 C ILE A 12 0.796 -2.236 3.888 1.00 0.00 C ATOM 129 O ILE A 12 0.843 -1.156 3.293 1.00 0.00 O ATOM 130 CB ILE A 12 2.501 -2.171 5.715 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.769 -2.811 6.294 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.375 -2.190 6.742 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.599 -4.260 6.694 1.00 0.00 C ATOM 0 H ILE A 12 3.330 -1.873 3.082 1.00 0.00 H new ATOM 0 HA ILE A 12 1.889 -3.940 4.625 1.00 0.00 H new ATOM 0 HB ILE A 12 2.722 -1.132 5.471 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.569 -2.740 5.557 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.087 -2.239 7.166 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.701 -1.681 7.649 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.502 -1.680 6.334 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.115 -3.222 6.978 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.539 -4.640 7.094 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.823 -4.339 7.455 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.312 -4.847 5.822 1.00 0.00 H new ATOM 145 N TYR A 13 -0.342 -2.884 4.090 1.00 0.00 N ATOM 146 CA TYR A 13 -1.600 -2.277 3.707 1.00 0.00 C ATOM 147 C TYR A 13 -2.334 -1.766 4.939 1.00 0.00 C ATOM 148 O TYR A 13 -2.433 -2.452 5.959 1.00 0.00 O ATOM 149 CB TYR A 13 -2.469 -3.232 2.874 1.00 0.00 C ATOM 150 CG TYR A 13 -3.346 -4.194 3.643 1.00 0.00 C ATOM 151 CD1 TYR A 13 -2.885 -5.455 4.003 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.657 -3.852 3.975 1.00 0.00 C ATOM 153 CE1 TYR A 13 -3.701 -6.347 4.670 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.475 -4.743 4.635 1.00 0.00 C ATOM 155 CZ TYR A 13 -4.992 -5.986 4.984 1.00 0.00 C ATOM 156 OH TYR A 13 -5.810 -6.874 5.640 1.00 0.00 O ATOM 0 H TYR A 13 -0.417 -3.811 4.509 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.383 -1.424 3.064 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.108 -2.633 2.225 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.812 -3.813 2.226 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.873 -5.741 3.757 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.036 -2.876 3.711 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.328 -7.323 4.944 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.491 -4.468 4.878 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.227 -6.429 6.407 1.00 0.00 H new ATOM 166 N TRP A 14 -2.815 -0.544 4.837 1.00 0.00 N ATOM 167 CA TRP A 14 -3.484 0.124 5.935 1.00 0.00 C ATOM 168 C TRP A 14 -4.981 -0.110 5.826 1.00 0.00 C ATOM 169 O TRP A 14 -5.466 -0.530 4.778 1.00 0.00 O ATOM 170 CB TRP A 14 -3.167 1.622 5.902 1.00 0.00 C ATOM 171 CG TRP A 14 -1.694 1.927 5.982 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.784 1.866 4.961 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.961 2.341 7.141 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.465 2.214 5.419 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.380 2.510 6.750 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.308 2.584 8.473 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.371 2.914 7.640 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.323 2.986 9.355 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.002 3.147 8.935 1.00 0.00 C ATOM 0 H TRP A 14 -2.753 0.016 3.987 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.131 -0.281 6.884 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.569 2.050 4.984 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.677 2.111 6.732 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -1.014 1.585 3.944 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.316 2.246 4.857 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.328 2.460 8.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.395 3.039 7.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.580 3.179 10.386 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.749 3.462 9.649 1.00 0.00 H new ATOM 190 N PHE A 15 -5.712 0.157 6.888 1.00 0.00 N ATOM 191 CA PHE A 15 -7.132 -0.143 6.901 1.00 0.00 C ATOM 192 C PHE A 15 -7.975 1.119 6.759 1.00 0.00 C ATOM 193 O PHE A 15 -8.116 1.896 7.707 1.00 0.00 O ATOM 194 CB PHE A 15 -7.512 -0.890 8.179 1.00 0.00 C ATOM 195 CG PHE A 15 -6.962 -2.289 8.243 1.00 0.00 C ATOM 196 CD1 PHE A 15 -7.639 -3.335 7.638 1.00 0.00 C ATOM 197 CD2 PHE A 15 -5.773 -2.558 8.904 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.142 -4.622 7.689 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.272 -3.844 8.958 1.00 0.00 C ATOM 200 CZ PHE A 15 -5.958 -4.876 8.349 1.00 0.00 C ATOM 0 H PHE A 15 -5.353 0.577 7.746 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.339 -0.782 6.042 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.152 -0.327 9.040 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.598 -0.931 8.257 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.567 -3.141 7.120 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.233 -1.754 9.381 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -7.680 -5.429 7.213 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.345 -4.042 9.476 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.567 -5.882 8.390 1.00 0.00 H new ATOM 210 N TYR A 16 -8.530 1.295 5.560 1.00 0.00 N ATOM 211 CA TYR A 16 -9.438 2.399 5.244 1.00 0.00 C ATOM 212 C TYR A 16 -8.780 3.763 5.451 1.00 0.00 C ATOM 213 O TYR A 16 -9.176 4.527 6.358 1.00 0.00 O ATOM 214 CB TYR A 16 -10.721 2.299 6.079 1.00 0.00 C ATOM 215 CG TYR A 16 -11.470 0.994 5.901 1.00 0.00 C ATOM 216 CD1 TYR A 16 -12.288 0.784 4.797 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.358 -0.026 6.839 1.00 0.00 C ATOM 218 CE1 TYR A 16 -12.970 -0.407 4.634 1.00 0.00 C ATOM 219 CE2 TYR A 16 -12.038 -1.218 6.680 1.00 0.00 C ATOM 220 CZ TYR A 16 -12.842 -1.403 5.579 1.00 0.00 C ATOM 221 OH TYR A 16 -13.527 -2.589 5.426 1.00 0.00 O ATOM 0 H TYR A 16 -8.361 0.669 4.773 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.691 2.313 4.187 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.468 2.420 7.132 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.381 3.125 5.813 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.392 1.563 4.056 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.729 0.116 7.706 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.601 -0.557 3.770 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -11.939 -2.001 7.417 1.00 0.00 H new ATOM 0 HH TYR A 16 -13.325 -3.183 6.179 1.00 0.00 H new ATOM 231 N ARG A 17 -7.780 4.068 4.604 1.00 0.00 N ATOM 232 CA ARG A 17 -7.139 5.372 4.634 1.00 0.00 C ATOM 233 C ARG A 17 -7.201 6.029 3.261 1.00 0.00 C ATOM 234 O ARG A 17 -6.700 5.487 2.279 1.00 0.00 O ATOM 235 CB ARG A 17 -5.685 5.269 5.101 1.00 0.00 C ATOM 236 CG ARG A 17 -5.536 4.799 6.538 1.00 0.00 C ATOM 237 CD ARG A 17 -4.103 4.932 7.017 1.00 0.00 C ATOM 238 NE ARG A 17 -3.962 4.551 8.417 1.00 0.00 N ATOM 239 CZ ARG A 17 -3.377 5.315 9.338 1.00 0.00 C ATOM 240 NH1 ARG A 17 -2.893 6.506 9.006 1.00 0.00 N ATOM 241 NH2 ARG A 17 -3.276 4.892 10.589 1.00 0.00 N ATOM 0 H ARG A 17 -7.409 3.428 3.901 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.682 5.990 5.349 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.150 4.581 4.446 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.209 6.244 4.996 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.193 5.382 7.183 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.853 3.759 6.617 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.455 4.306 6.403 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.770 5.961 6.885 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.333 3.647 8.708 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.969 6.837 8.044 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.445 7.090 9.713 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.647 3.978 10.850 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.827 5.480 11.291 1.00 0.00 H new ATOM 255 N PRO A 18 -7.819 7.217 3.186 1.00 0.00 N ATOM 256 CA PRO A 18 -7.987 7.966 1.929 1.00 0.00 C ATOM 257 C PRO A 18 -6.657 8.344 1.275 1.00 0.00 C ATOM 258 O PRO A 18 -6.624 8.740 0.088 1.00 0.00 O ATOM 259 CB PRO A 18 -8.733 9.232 2.360 1.00 0.00 C ATOM 260 CG PRO A 18 -9.359 8.891 3.667 1.00 0.00 C ATOM 261 CD PRO A 18 -8.424 7.921 4.327 1.00 0.00 C ATOM 0 HA PRO A 18 -8.511 7.369 1.182 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.051 10.077 2.459 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.486 9.515 1.625 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.495 9.782 4.280 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -10.345 8.449 3.525 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.673 8.431 4.931 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.954 7.236 4.989 1.00 0.00 H new ATOM 269 N SER A 19 -5.569 8.215 2.046 1.00 0.00 N ATOM 270 CA SER A 19 -4.251 8.578 1.564 1.00 0.00 C ATOM 271 C SER A 19 -3.216 7.551 2.009 1.00 0.00 C ATOM 272 O SER A 19 -3.326 6.974 3.092 1.00 0.00 O ATOM 273 CB SER A 19 -3.873 9.974 2.068 1.00 0.00 C ATOM 274 OG SER A 19 -3.947 10.050 3.482 1.00 0.00 O ATOM 0 H SER A 19 -5.586 7.862 3.003 1.00 0.00 H new ATOM 0 HA SER A 19 -4.270 8.592 0.474 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.863 10.219 1.741 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.540 10.715 1.627 1.00 0.00 H new ATOM 0 HG SER A 19 -3.699 10.952 3.775 1.00 0.00 H new ATOM 280 N CYS A 20 -2.240 7.302 1.153 1.00 0.00 N ATOM 281 CA CYS A 20 -1.127 6.434 1.492 1.00 0.00 C ATOM 282 C CYS A 20 0.027 7.276 2.021 1.00 0.00 C ATOM 283 O CYS A 20 0.564 8.119 1.301 1.00 0.00 O ATOM 284 CB CYS A 20 -0.683 5.630 0.266 1.00 0.00 C ATOM 285 SG CYS A 20 0.767 4.560 0.552 1.00 0.00 S ATOM 0 H CYS A 20 -2.197 7.692 0.212 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.442 5.731 2.263 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.516 5.011 -0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.454 6.322 -0.544 1.00 0.00 H new ATOM 290 N PRO A 21 0.400 7.082 3.292 1.00 0.00 N ATOM 291 CA PRO A 21 1.485 7.834 3.924 1.00 0.00 C ATOM 292 C PRO A 21 2.837 7.536 3.283 1.00 0.00 C ATOM 293 O PRO A 21 3.496 6.556 3.626 1.00 0.00 O ATOM 294 CB PRO A 21 1.467 7.352 5.383 1.00 0.00 C ATOM 295 CG PRO A 21 0.152 6.672 5.561 1.00 0.00 C ATOM 296 CD PRO A 21 -0.208 6.115 4.218 1.00 0.00 C ATOM 0 HA PRO A 21 1.345 8.910 3.821 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.292 6.668 5.581 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.573 8.188 6.074 1.00 0.00 H new ATOM 0 HG2 PRO A 21 0.220 5.880 6.307 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -0.606 7.373 5.909 1.00 0.00 H new ATOM 0 HD2 PRO A 21 0.193 5.111 4.076 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.288 6.049 4.083 1.00 0.00 H new ATOM 304 N THR A 22 3.271 8.406 2.379 1.00 0.00 N ATOM 305 CA THR A 22 4.514 8.195 1.646 1.00 0.00 C ATOM 306 C THR A 22 5.728 8.567 2.496 1.00 0.00 C ATOM 307 O THR A 22 6.835 8.736 1.987 1.00 0.00 O ATOM 308 CB THR A 22 4.528 9.006 0.337 1.00 0.00 C ATOM 309 OG1 THR A 22 4.102 10.351 0.592 1.00 0.00 O ATOM 310 CG2 THR A 22 3.624 8.365 -0.708 1.00 0.00 C ATOM 0 H THR A 22 2.780 9.266 2.135 1.00 0.00 H new ATOM 0 HA THR A 22 4.571 7.134 1.404 1.00 0.00 H new ATOM 0 HB THR A 22 5.547 9.017 -0.050 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.115 10.862 -0.244 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.650 8.956 -1.624 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.972 7.354 -0.919 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.602 8.326 -0.331 1.00 0.00 H new ATOM 318 N ASP A 23 5.502 8.666 3.799 1.00 0.00 N ATOM 319 CA ASP A 23 6.554 8.969 4.758 1.00 0.00 C ATOM 320 C ASP A 23 7.372 7.713 5.045 1.00 0.00 C ATOM 321 O ASP A 23 8.455 7.767 5.625 1.00 0.00 O ATOM 322 CB ASP A 23 5.926 9.508 6.048 1.00 0.00 C ATOM 323 CG ASP A 23 6.951 9.962 7.067 1.00 0.00 C ATOM 324 OD1 ASP A 23 7.538 11.050 6.881 1.00 0.00 O ATOM 325 OD2 ASP A 23 7.156 9.249 8.071 1.00 0.00 O ATOM 0 H ASP A 23 4.582 8.538 4.221 1.00 0.00 H new ATOM 0 HA ASP A 23 7.219 9.727 4.344 1.00 0.00 H new ATOM 0 HB2 ASP A 23 5.271 10.344 5.804 1.00 0.00 H new ATOM 0 HB3 ASP A 23 5.301 8.733 6.492 1.00 0.00 H new ATOM 330 N ARG A 24 6.845 6.578 4.612 1.00 0.00 N ATOM 331 CA ARG A 24 7.504 5.298 4.804 1.00 0.00 C ATOM 332 C ARG A 24 8.073 4.765 3.491 1.00 0.00 C ATOM 333 O ARG A 24 8.184 3.557 3.301 1.00 0.00 O ATOM 334 CB ARG A 24 6.519 4.296 5.404 1.00 0.00 C ATOM 335 CG ARG A 24 6.319 4.462 6.900 1.00 0.00 C ATOM 336 CD ARG A 24 7.503 3.905 7.671 1.00 0.00 C ATOM 337 NE ARG A 24 7.641 2.463 7.460 1.00 0.00 N ATOM 338 CZ ARG A 24 8.806 1.824 7.330 1.00 0.00 C ATOM 339 NH1 ARG A 24 9.949 2.492 7.361 1.00 0.00 N ATOM 340 NH2 ARG A 24 8.817 0.509 7.160 1.00 0.00 N ATOM 0 H ARG A 24 5.953 6.519 4.120 1.00 0.00 H new ATOM 0 HA ARG A 24 8.337 5.440 5.492 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.557 4.401 4.903 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.874 3.285 5.203 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.189 5.518 7.138 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.407 3.951 7.208 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.416 4.410 7.356 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.377 4.109 8.734 1.00 0.00 H new ATOM 0 HE ARG A 24 6.787 1.907 7.409 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.945 3.504 7.485 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.834 1.994 7.261 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.939 -0.009 7.129 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.704 0.015 7.060 1.00 0.00 H new ATOM 354 N GLY A 25 8.405 5.678 2.582 1.00 0.00 N ATOM 355 CA GLY A 25 9.080 5.310 1.343 1.00 0.00 C ATOM 356 C GLY A 25 8.280 4.377 0.447 1.00 0.00 C ATOM 357 O GLY A 25 8.850 3.784 -0.495 1.00 0.00 O ATOM 0 H GLY A 25 8.218 6.676 2.681 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.313 6.218 0.786 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.029 4.834 1.588 1.00 0.00 H new ATOM 361 N TYR A 26 6.972 4.242 0.737 1.00 0.00 N ATOM 362 CA TYR A 26 6.092 3.378 -0.048 1.00 0.00 C ATOM 363 C TYR A 26 6.167 3.719 -1.535 1.00 0.00 C ATOM 364 O TYR A 26 6.113 4.888 -1.918 1.00 0.00 O ATOM 365 CB TYR A 26 4.647 3.501 0.440 1.00 0.00 C ATOM 366 CG TYR A 26 4.429 2.989 1.846 1.00 0.00 C ATOM 367 CD1 TYR A 26 4.850 1.721 2.213 1.00 0.00 C ATOM 368 CD2 TYR A 26 3.792 3.766 2.801 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.649 1.241 3.492 1.00 0.00 C ATOM 370 CE2 TYR A 26 3.583 3.296 4.083 1.00 0.00 C ATOM 371 CZ TYR A 26 4.013 2.032 4.424 1.00 0.00 C ATOM 372 OH TYR A 26 3.810 1.559 5.700 1.00 0.00 O ATOM 0 H TYR A 26 6.509 4.722 1.509 1.00 0.00 H new ATOM 0 HA TYR A 26 6.429 2.350 0.087 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.346 4.548 0.394 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.996 2.953 -0.241 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.345 1.096 1.485 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.453 4.757 2.538 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.988 0.251 3.760 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.085 3.916 4.814 1.00 0.00 H new ATOM 0 HH TYR A 26 2.970 1.920 6.053 1.00 0.00 H new ATOM 382 N THR A 27 6.300 2.689 -2.364 1.00 0.00 N ATOM 383 CA THR A 27 6.458 2.874 -3.798 1.00 0.00 C ATOM 384 C THR A 27 5.109 2.782 -4.508 1.00 0.00 C ATOM 385 O THR A 27 4.747 3.656 -5.296 1.00 0.00 O ATOM 386 CB THR A 27 7.424 1.820 -4.378 1.00 0.00 C ATOM 387 OG1 THR A 27 8.693 1.905 -3.712 1.00 0.00 O ATOM 388 CG2 THR A 27 7.620 2.008 -5.874 1.00 0.00 C ATOM 0 H THR A 27 6.301 1.714 -2.064 1.00 0.00 H new ATOM 0 HA THR A 27 6.875 3.867 -3.964 1.00 0.00 H new ATOM 0 HB THR A 27 6.985 0.836 -4.214 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.302 1.233 -4.082 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.306 1.249 -6.249 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.660 1.912 -6.382 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.034 2.998 -6.065 1.00 0.00 H new ATOM 396 N GLY A 28 4.374 1.723 -4.219 1.00 0.00 N ATOM 397 CA GLY A 28 3.079 1.527 -4.823 1.00 0.00 C ATOM 398 C GLY A 28 1.962 1.805 -3.846 1.00 0.00 C ATOM 399 O GLY A 28 2.093 1.537 -2.648 1.00 0.00 O ATOM 0 H GLY A 28 4.656 0.989 -3.570 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.978 2.182 -5.688 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.998 0.503 -5.187 1.00 0.00 H new ATOM 403 N SER A 29 0.878 2.350 -4.354 1.00 0.00 N ATOM 404 CA SER A 29 -0.289 2.655 -3.550 1.00 0.00 C ATOM 405 C SER A 29 -1.532 2.054 -4.197 1.00 0.00 C ATOM 406 O SER A 29 -2.206 2.689 -5.012 1.00 0.00 O ATOM 407 CB SER A 29 -0.431 4.171 -3.382 1.00 0.00 C ATOM 408 OG SER A 29 -0.221 4.849 -4.614 1.00 0.00 O ATOM 0 H SER A 29 0.779 2.595 -5.339 1.00 0.00 H new ATOM 0 HA SER A 29 -0.172 2.216 -2.559 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.425 4.405 -3.000 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.286 4.526 -2.642 1.00 0.00 H new ATOM 0 HG SER A 29 -0.756 4.424 -5.317 1.00 0.00 H new ATOM 414 N CYS A 30 -1.810 0.811 -3.853 1.00 0.00 N ATOM 415 CA CYS A 30 -2.919 0.085 -4.448 1.00 0.00 C ATOM 416 C CYS A 30 -4.079 0.027 -3.469 1.00 0.00 C ATOM 417 O CYS A 30 -3.882 -0.224 -2.283 1.00 0.00 O ATOM 418 CB CYS A 30 -2.469 -1.332 -4.811 1.00 0.00 C ATOM 419 SG CYS A 30 -0.873 -1.408 -5.697 1.00 0.00 S ATOM 0 H CYS A 30 -1.281 0.280 -3.161 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.244 0.599 -5.352 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.393 -1.922 -3.898 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.237 -1.798 -5.428 1.00 0.00 H new ATOM 424 N ARG A 31 -5.288 0.260 -3.947 1.00 0.00 N ATOM 425 CA ARG A 31 -6.443 0.170 -3.077 1.00 0.00 C ATOM 426 C ARG A 31 -6.804 -1.291 -2.888 1.00 0.00 C ATOM 427 O ARG A 31 -7.163 -1.984 -3.839 1.00 0.00 O ATOM 428 CB ARG A 31 -7.633 0.973 -3.629 1.00 0.00 C ATOM 429 CG ARG A 31 -8.817 1.036 -2.666 1.00 0.00 C ATOM 430 CD ARG A 31 -9.754 -0.151 -2.833 1.00 0.00 C ATOM 431 NE ARG A 31 -10.435 -0.510 -1.586 1.00 0.00 N ATOM 432 CZ ARG A 31 -11.707 -0.215 -1.308 1.00 0.00 C ATOM 433 NH1 ARG A 31 -12.410 0.556 -2.132 1.00 0.00 N ATOM 434 NH2 ARG A 31 -12.271 -0.681 -0.197 1.00 0.00 N ATOM 0 H ARG A 31 -5.493 0.508 -4.915 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.195 0.609 -2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.304 1.987 -3.857 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.960 0.526 -4.568 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.449 1.065 -1.641 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.370 1.960 -2.832 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.498 0.082 -3.595 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.187 -1.009 -3.193 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.901 -1.020 -0.883 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.978 0.924 -2.979 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.382 0.780 -1.917 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.732 -1.264 0.443 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.243 -0.455 0.015 1.00 0.00 H new ATOM 448 N TYR A 32 -6.671 -1.757 -1.660 1.00 0.00 N ATOM 449 CA TYR A 32 -6.954 -3.136 -1.328 1.00 0.00 C ATOM 450 C TYR A 32 -8.313 -3.210 -0.650 1.00 0.00 C ATOM 451 O TYR A 32 -8.781 -2.206 -0.114 1.00 0.00 O ATOM 452 CB TYR A 32 -5.857 -3.690 -0.409 1.00 0.00 C ATOM 453 CG TYR A 32 -5.526 -5.144 -0.657 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.901 -5.535 -1.833 1.00 0.00 C ATOM 455 CD2 TYR A 32 -5.826 -6.121 0.284 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.589 -6.860 -2.070 1.00 0.00 C ATOM 457 CE2 TYR A 32 -5.516 -7.450 0.054 1.00 0.00 C ATOM 458 CZ TYR A 32 -4.895 -7.812 -1.123 1.00 0.00 C ATOM 459 OH TYR A 32 -4.581 -9.132 -1.359 1.00 0.00 O ATOM 0 H TYR A 32 -6.365 -1.190 -0.869 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.973 -3.741 -2.235 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.953 -3.095 -0.539 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -6.171 -3.571 0.628 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.654 -4.791 -2.576 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.308 -5.839 1.208 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.108 -7.148 -2.993 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.759 -8.200 0.792 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.861 -9.677 -0.594 1.00 0.00 H new ATOM 469 N PHE A 33 -8.938 -4.375 -0.672 1.00 0.00 N ATOM 470 CA PHE A 33 -10.311 -4.524 -0.197 1.00 0.00 C ATOM 471 C PHE A 33 -10.507 -3.896 1.188 1.00 0.00 C ATOM 472 O PHE A 33 -11.513 -3.226 1.436 1.00 0.00 O ATOM 473 CB PHE A 33 -10.696 -6.003 -0.168 1.00 0.00 C ATOM 474 CG PHE A 33 -12.179 -6.242 -0.188 1.00 0.00 C ATOM 475 CD1 PHE A 33 -12.882 -6.179 -1.381 1.00 0.00 C ATOM 476 CD2 PHE A 33 -12.869 -6.521 0.979 1.00 0.00 C ATOM 477 CE1 PHE A 33 -14.245 -6.394 -1.409 1.00 0.00 C ATOM 478 CE2 PHE A 33 -14.233 -6.736 0.956 1.00 0.00 C ATOM 479 CZ PHE A 33 -14.921 -6.670 -0.239 1.00 0.00 C ATOM 0 H PHE A 33 -8.517 -5.238 -1.015 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.963 -3.994 -0.891 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -10.245 -6.504 -1.025 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -10.275 -6.461 0.727 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.357 -5.959 -2.299 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -12.336 -6.571 1.917 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -14.781 -6.346 -2.345 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -14.761 -6.956 1.872 1.00 0.00 H new ATOM 0 HZ PHE A 33 -15.988 -6.834 -0.258 1.00 0.00 H new ATOM 489 N LEU A 34 -9.530 -4.079 2.074 1.00 0.00 N ATOM 490 CA LEU A 34 -9.655 -3.590 3.445 1.00 0.00 C ATOM 491 C LEU A 34 -9.082 -2.182 3.616 1.00 0.00 C ATOM 492 O LEU A 34 -9.330 -1.533 4.629 1.00 0.00 O ATOM 493 CB LEU A 34 -8.971 -4.537 4.438 1.00 0.00 C ATOM 494 CG LEU A 34 -9.544 -5.958 4.533 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.065 -5.940 4.507 1.00 0.00 C ATOM 496 CD2 LEU A 34 -8.988 -6.843 3.428 1.00 0.00 C ATOM 0 H LEU A 34 -8.652 -4.557 1.870 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.724 -3.552 3.656 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.917 -4.611 4.169 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.016 -4.084 5.428 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.234 -6.380 5.489 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.442 -6.960 4.576 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.436 -5.358 5.351 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.408 -5.489 3.576 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.409 -7.844 3.517 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.253 -6.423 2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.903 -6.897 3.516 1.00 0.00 H new ATOM 508 N GLY A 35 -8.316 -1.698 2.644 1.00 0.00 N ATOM 509 CA GLY A 35 -7.752 -0.368 2.780 1.00 0.00 C ATOM 510 C GLY A 35 -6.694 -0.035 1.748 1.00 0.00 C ATOM 511 O GLY A 35 -6.865 -0.293 0.563 1.00 0.00 O ATOM 0 H GLY A 35 -8.079 -2.190 1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.556 0.365 2.709 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.317 -0.270 3.775 1.00 0.00 H new ATOM 515 N THR A 36 -5.590 0.525 2.212 1.00 0.00 N ATOM 516 CA THR A 36 -4.583 1.089 1.329 1.00 0.00 C ATOM 517 C THR A 36 -3.316 0.236 1.315 1.00 0.00 C ATOM 518 O THR A 36 -2.539 0.252 2.265 1.00 0.00 O ATOM 519 CB THR A 36 -4.228 2.515 1.787 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.387 3.130 2.381 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.734 3.350 0.614 1.00 0.00 C ATOM 0 H THR A 36 -5.367 0.601 3.204 1.00 0.00 H new ATOM 0 HA THR A 36 -4.996 1.112 0.321 1.00 0.00 H new ATOM 0 HB THR A 36 -3.428 2.460 2.525 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.488 4.041 2.034 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.489 4.354 0.960 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.845 2.886 0.186 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.514 3.408 -0.145 1.00 0.00 H new ATOM 529 N CYS A 37 -3.109 -0.498 0.235 1.00 0.00 N ATOM 530 CA CYS A 37 -1.938 -1.356 0.098 1.00 0.00 C ATOM 531 C CYS A 37 -0.727 -0.530 -0.323 1.00 0.00 C ATOM 532 O CYS A 37 -0.555 -0.212 -1.500 1.00 0.00 O ATOM 533 CB CYS A 37 -2.215 -2.465 -0.924 1.00 0.00 C ATOM 534 SG CYS A 37 -0.825 -3.610 -1.196 1.00 0.00 S ATOM 0 H CYS A 37 -3.740 -0.519 -0.566 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.723 -1.818 1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.081 -3.038 -0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.482 -2.006 -1.876 1.00 0.00 H new ATOM 539 N CYS A 38 0.099 -0.167 0.648 1.00 0.00 N ATOM 540 CA CYS A 38 1.273 0.648 0.384 1.00 0.00 C ATOM 541 C CYS A 38 2.525 -0.223 0.350 1.00 0.00 C ATOM 542 O CYS A 38 2.920 -0.810 1.362 1.00 0.00 O ATOM 543 CB CYS A 38 1.394 1.731 1.449 1.00 0.00 C ATOM 544 SG CYS A 38 0.008 2.913 1.466 1.00 0.00 S ATOM 0 H CYS A 38 -0.024 -0.425 1.627 1.00 0.00 H new ATOM 0 HA CYS A 38 1.168 1.126 -0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.466 1.257 2.428 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.323 2.279 1.291 1.00 0.00 H new ATOM 549 N THR A 39 3.152 -0.306 -0.813 1.00 0.00 N ATOM 550 CA THR A 39 4.218 -1.270 -1.018 1.00 0.00 C ATOM 551 C THR A 39 5.517 -0.635 -1.516 1.00 0.00 C ATOM 552 O THR A 39 5.581 -0.111 -2.624 1.00 0.00 O ATOM 553 CB THR A 39 3.765 -2.347 -2.019 1.00 0.00 C ATOM 554 OG1 THR A 39 3.225 -1.730 -3.195 1.00 0.00 O ATOM 555 CG2 THR A 39 2.716 -3.249 -1.398 1.00 0.00 C ATOM 0 H THR A 39 2.942 0.278 -1.623 1.00 0.00 H new ATOM 0 HA THR A 39 4.427 -1.712 -0.044 1.00 0.00 H new ATOM 0 HB THR A 39 4.634 -2.948 -2.288 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.369 -2.150 -3.421 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.410 -4.003 -2.123 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.132 -3.739 -0.518 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.851 -2.654 -1.106 1.00 0.00 H new ATOM 563 N PRO A 40 6.561 -0.620 -0.684 1.00 0.00 N ATOM 564 CA PRO A 40 7.910 -0.335 -1.124 1.00 0.00 C ATOM 565 C PRO A 40 8.699 -1.626 -1.365 1.00 0.00 C ATOM 566 O PRO A 40 8.661 -2.201 -2.455 1.00 0.00 O ATOM 567 CB PRO A 40 8.486 0.452 0.057 1.00 0.00 C ATOM 568 CG PRO A 40 7.674 0.041 1.258 1.00 0.00 C ATOM 569 CD PRO A 40 6.518 -0.808 0.766 1.00 0.00 C ATOM 0 HA PRO A 40 7.952 0.206 -2.069 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.542 0.223 0.202 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.413 1.526 -0.116 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.289 -0.521 1.961 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.305 0.919 1.788 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.642 -1.856 1.040 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.568 -0.478 1.187 1.00 0.00 H new ATOM 577 N ALA A 41 9.365 -2.096 -0.318 1.00 0.00 N ATOM 578 CA ALA A 41 10.077 -3.366 -0.335 1.00 0.00 C ATOM 579 C ALA A 41 10.229 -3.861 1.096 1.00 0.00 C ATOM 580 O ALA A 41 11.204 -4.523 1.446 1.00 0.00 O ATOM 581 CB ALA A 41 11.438 -3.209 -1.000 1.00 0.00 C ATOM 0 H ALA A 41 9.426 -1.603 0.573 1.00 0.00 H new ATOM 0 HA ALA A 41 9.511 -4.096 -0.914 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.954 -4.169 -1.003 1.00 0.00 H new ATOM 0 HB2 ALA A 41 11.304 -2.866 -2.026 1.00 0.00 H new ATOM 0 HB3 ALA A 41 12.031 -2.480 -0.448 1.00 0.00 H new ATOM 587 N ASP A 42 9.237 -3.539 1.912 1.00 0.00 N ATOM 588 CA ASP A 42 9.303 -3.781 3.346 1.00 0.00 C ATOM 589 C ASP A 42 8.857 -5.198 3.669 1.00 0.00 C ATOM 590 O ASP A 42 9.641 -5.947 4.287 1.00 0.00 O ATOM 591 CB ASP A 42 8.432 -2.770 4.095 1.00 0.00 C ATOM 592 CG ASP A 42 8.789 -2.675 5.567 1.00 0.00 C ATOM 593 OD1 ASP A 42 9.762 -1.966 5.897 1.00 0.00 O ATOM 594 OD2 ASP A 42 8.101 -3.297 6.404 1.00 0.00 O ATOM 595 OXT ASP A 42 7.734 -5.571 3.270 1.00 0.00 O ATOM 0 H ASP A 42 8.368 -3.105 1.602 1.00 0.00 H new ATOM 0 HA ASP A 42 10.337 -3.661 3.669 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.541 -1.789 3.634 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.384 -3.054 3.996 1.00 0.00 H new