USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 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 Set 1.1: A 8 ASN : amide:sc= 0.372 K(o=0.16,f=-3!) USER MOD Set 1.2: A 9 SER OG : rot 21:sc= -0.213 USER MOD Single : A 2 THR OG1 : rot 133:sc= 1.12 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 107:sc= 1.18 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0537 USER MOD Single : A 26 TYR OH : rot -131:sc= 0.139 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 45:sc= -0.113 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.033 -6.551 8.414 1.00 0.00 N ATOM 11 CA THR A 2 -0.879 -6.693 7.295 1.00 0.00 C ATOM 12 C THR A 2 -0.128 -6.608 5.964 1.00 0.00 C ATOM 13 O THR A 2 -0.163 -5.587 5.271 1.00 0.00 O ATOM 14 CB THR A 2 -1.979 -5.615 7.367 1.00 0.00 C ATOM 15 OG1 THR A 2 -1.394 -4.336 7.649 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.995 -5.951 8.447 1.00 0.00 C ATOM 0 HA THR A 2 -1.347 -7.676 7.354 1.00 0.00 H new ATOM 0 HB THR A 2 -2.487 -5.583 6.403 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.768 -3.664 7.042 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.761 -5.176 8.479 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.459 -6.912 8.224 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.494 -6.006 9.413 1.00 0.00 H new ATOM 24 N ALA A 3 0.556 -7.695 5.623 1.00 0.00 N ATOM 25 CA ALA A 3 1.396 -7.748 4.435 1.00 0.00 C ATOM 26 C ALA A 3 0.573 -7.614 3.159 1.00 0.00 C ATOM 27 O ALA A 3 -0.534 -8.151 3.057 1.00 0.00 O ATOM 28 CB ALA A 3 2.194 -9.043 4.412 1.00 0.00 C ATOM 0 H ALA A 3 0.543 -8.561 6.162 1.00 0.00 H new ATOM 0 HA ALA A 3 2.084 -6.904 4.477 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.818 -9.070 3.519 1.00 0.00 H new ATOM 0 HB2 ALA A 3 2.826 -9.096 5.298 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.510 -9.892 4.403 1.00 0.00 H new ATOM 34 N CYS A 4 1.126 -6.898 2.195 1.00 0.00 N ATOM 35 CA CYS A 4 0.465 -6.668 0.922 1.00 0.00 C ATOM 36 C CYS A 4 1.512 -6.583 -0.184 1.00 0.00 C ATOM 37 O CYS A 4 2.679 -6.283 0.083 1.00 0.00 O ATOM 38 CB CYS A 4 -0.359 -5.382 0.990 1.00 0.00 C ATOM 39 SG CYS A 4 -1.406 -5.082 -0.467 1.00 0.00 S ATOM 0 H CYS A 4 2.044 -6.460 2.272 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.210 -7.495 0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.992 -5.417 1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.318 -4.537 1.116 1.00 0.00 H new ATOM 44 N SER A 5 1.103 -6.838 -1.419 1.00 0.00 N ATOM 45 CA SER A 5 2.041 -6.892 -2.529 1.00 0.00 C ATOM 46 C SER A 5 1.444 -6.285 -3.799 1.00 0.00 C ATOM 47 O SER A 5 0.285 -6.538 -4.136 1.00 0.00 O ATOM 48 CB SER A 5 2.455 -8.344 -2.774 1.00 0.00 C ATOM 49 OG SER A 5 1.329 -9.206 -2.713 1.00 0.00 O ATOM 0 H SER A 5 0.131 -7.010 -1.676 1.00 0.00 H new ATOM 0 HA SER A 5 2.919 -6.301 -2.268 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.933 -8.431 -3.750 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.192 -8.647 -2.030 1.00 0.00 H new ATOM 0 HG SER A 5 1.615 -10.129 -2.874 1.00 0.00 H new ATOM 55 N CYS A 6 2.245 -5.482 -4.493 1.00 0.00 N ATOM 56 CA CYS A 6 1.839 -4.882 -5.760 1.00 0.00 C ATOM 57 C CYS A 6 2.980 -4.956 -6.771 1.00 0.00 C ATOM 58 O CYS A 6 3.895 -4.125 -6.760 1.00 0.00 O ATOM 59 CB CYS A 6 1.412 -3.422 -5.569 1.00 0.00 C ATOM 60 SG CYS A 6 -0.135 -3.205 -4.630 1.00 0.00 S ATOM 0 H CYS A 6 3.188 -5.230 -4.196 1.00 0.00 H new ATOM 0 HA CYS A 6 0.985 -5.445 -6.137 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.211 -2.887 -5.057 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.296 -2.959 -6.549 1.00 0.00 H new ATOM 65 N GLY A 7 2.942 -5.971 -7.623 1.00 0.00 N ATOM 66 CA GLY A 7 3.959 -6.123 -8.645 1.00 0.00 C ATOM 67 C GLY A 7 5.277 -6.583 -8.063 1.00 0.00 C ATOM 68 O GLY A 7 5.392 -7.708 -7.584 1.00 0.00 O ATOM 0 H GLY A 7 2.223 -6.694 -7.625 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.620 -6.842 -9.391 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.101 -5.173 -9.160 1.00 0.00 H new ATOM 72 N ASN A 8 6.273 -5.716 -8.096 1.00 0.00 N ATOM 73 CA ASN A 8 7.563 -6.016 -7.489 1.00 0.00 C ATOM 74 C ASN A 8 7.612 -5.456 -6.077 1.00 0.00 C ATOM 75 O ASN A 8 8.493 -5.793 -5.289 1.00 0.00 O ATOM 76 CB ASN A 8 8.713 -5.417 -8.308 1.00 0.00 C ATOM 77 CG ASN A 8 8.801 -3.903 -8.185 1.00 0.00 C ATOM 78 OD1 ASN A 8 7.786 -3.206 -8.098 1.00 0.00 O ATOM 79 ND2 ASN A 8 10.018 -3.386 -8.164 1.00 0.00 N ATOM 0 H ASN A 8 6.216 -4.798 -8.536 1.00 0.00 H new ATOM 0 HA ASN A 8 7.679 -7.100 -7.465 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.654 -5.858 -7.980 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.583 -5.684 -9.357 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.142 -2.378 -8.073 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.832 -3.996 -8.238 1.00 0.00 H new ATOM 86 N SER A 9 6.650 -4.604 -5.764 1.00 0.00 N ATOM 87 CA SER A 9 6.645 -3.896 -4.501 1.00 0.00 C ATOM 88 C SER A 9 6.007 -4.749 -3.410 1.00 0.00 C ATOM 89 O SER A 9 4.962 -5.370 -3.619 1.00 0.00 O ATOM 90 CB SER A 9 5.893 -2.576 -4.667 1.00 0.00 C ATOM 91 OG SER A 9 6.363 -1.865 -5.805 1.00 0.00 O ATOM 0 H SER A 9 5.860 -4.387 -6.372 1.00 0.00 H new ATOM 0 HA SER A 9 7.672 -3.687 -4.201 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.826 -2.771 -4.770 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.020 -1.965 -3.773 1.00 0.00 H new ATOM 0 HG SER A 9 6.809 -2.486 -6.418 1.00 0.00 H new ATOM 97 N LYS A 10 6.651 -4.795 -2.256 1.00 0.00 N ATOM 98 CA LYS A 10 6.131 -5.545 -1.124 1.00 0.00 C ATOM 99 C LYS A 10 6.068 -4.645 0.102 1.00 0.00 C ATOM 100 O LYS A 10 7.036 -3.956 0.421 1.00 0.00 O ATOM 101 CB LYS A 10 6.998 -6.778 -0.841 1.00 0.00 C ATOM 102 CG LYS A 10 8.415 -6.460 -0.389 1.00 0.00 C ATOM 103 CD LYS A 10 9.131 -7.694 0.139 1.00 0.00 C ATOM 104 CE LYS A 10 9.316 -8.747 -0.938 1.00 0.00 C ATOM 105 NZ LYS A 10 9.992 -9.960 -0.408 1.00 0.00 N ATOM 0 H LYS A 10 7.536 -4.321 -2.078 1.00 0.00 H new ATOM 0 HA LYS A 10 5.126 -5.891 -1.365 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.512 -7.381 -0.074 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.046 -7.388 -1.743 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.978 -6.043 -1.224 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.386 -5.697 0.388 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.104 -7.406 0.536 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.562 -8.118 0.966 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.345 -9.022 -1.349 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.903 -8.331 -1.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.102 -10.658 -1.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.929 -9.702 -0.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.419 -10.371 0.357 1.00 0.00 H new ATOM 119 N GLY A 11 4.933 -4.630 0.776 1.00 0.00 N ATOM 120 CA GLY A 11 4.787 -3.748 1.909 1.00 0.00 C ATOM 121 C GLY A 11 3.609 -4.090 2.782 1.00 0.00 C ATOM 122 O GLY A 11 3.297 -5.264 2.990 1.00 0.00 O ATOM 0 H GLY A 11 4.118 -5.206 0.563 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.697 -3.784 2.508 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.681 -2.724 1.552 1.00 0.00 H new ATOM 126 N ILE A 12 2.945 -3.056 3.272 1.00 0.00 N ATOM 127 CA ILE A 12 1.882 -3.204 4.252 1.00 0.00 C ATOM 128 C ILE A 12 0.648 -2.436 3.794 1.00 0.00 C ATOM 129 O ILE A 12 0.762 -1.329 3.261 1.00 0.00 O ATOM 130 CB ILE A 12 2.330 -2.665 5.636 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.625 -3.345 6.102 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.234 -2.846 6.676 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.531 -4.852 6.203 1.00 0.00 C ATOM 0 H ILE A 12 3.128 -2.090 3.001 1.00 0.00 H new ATOM 0 HA ILE A 12 1.648 -4.265 4.344 1.00 0.00 H new ATOM 0 HB ILE A 12 2.524 -1.598 5.525 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.427 -3.087 5.410 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.903 -2.943 7.076 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.576 -2.459 7.636 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.342 -2.303 6.363 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.998 -3.905 6.775 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.487 -5.255 6.538 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.753 -5.121 6.918 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.285 -5.268 5.226 1.00 0.00 H new ATOM 145 N TYR A 13 -0.529 -3.012 3.976 1.00 0.00 N ATOM 146 CA TYR A 13 -1.744 -2.292 3.650 1.00 0.00 C ATOM 147 C TYR A 13 -2.344 -1.699 4.917 1.00 0.00 C ATOM 148 O TYR A 13 -2.406 -2.351 5.964 1.00 0.00 O ATOM 149 CB TYR A 13 -2.758 -3.172 2.890 1.00 0.00 C ATOM 150 CG TYR A 13 -3.591 -4.108 3.739 1.00 0.00 C ATOM 151 CD1 TYR A 13 -4.806 -3.691 4.271 1.00 0.00 C ATOM 152 CD2 TYR A 13 -3.176 -5.409 3.989 1.00 0.00 C ATOM 153 CE1 TYR A 13 -5.580 -4.543 5.031 1.00 0.00 C ATOM 154 CE2 TYR A 13 -3.947 -6.267 4.751 1.00 0.00 C ATOM 155 CZ TYR A 13 -5.147 -5.829 5.270 1.00 0.00 C ATOM 156 OH TYR A 13 -5.918 -6.682 6.026 1.00 0.00 O ATOM 0 H TYR A 13 -0.666 -3.955 4.340 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.488 -1.478 2.972 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.432 -2.519 2.336 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.215 -3.766 2.155 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.149 -2.684 4.086 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.237 -5.756 3.582 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.521 -4.204 5.437 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.611 -7.276 4.939 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.470 -7.551 6.098 1.00 0.00 H new ATOM 166 N TRP A 14 -2.748 -0.450 4.812 1.00 0.00 N ATOM 167 CA TRP A 14 -3.275 0.304 5.933 1.00 0.00 C ATOM 168 C TRP A 14 -4.791 0.316 5.846 1.00 0.00 C ATOM 169 O TRP A 14 -5.350 0.280 4.752 1.00 0.00 O ATOM 170 CB TRP A 14 -2.720 1.739 5.910 1.00 0.00 C ATOM 171 CG TRP A 14 -1.220 1.814 6.016 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.308 1.154 5.241 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.457 2.608 6.938 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.969 1.468 5.637 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.904 2.362 6.673 1.00 0.00 C ATOM 176 CE3 TRP A 14 -0.788 3.497 7.966 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.927 2.970 7.396 1.00 0.00 C ATOM 178 CZ3 TRP A 14 0.229 4.100 8.679 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.571 3.835 8.391 1.00 0.00 C ATOM 0 H TRP A 14 -2.720 0.076 3.939 1.00 0.00 H new ATOM 0 HA TRP A 14 -2.971 -0.162 6.870 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.034 2.225 4.986 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.161 2.302 6.732 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.556 0.482 4.433 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.826 1.096 5.227 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -1.821 3.708 8.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.965 2.765 7.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.017 4.789 9.474 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.342 4.324 8.967 1.00 0.00 H new ATOM 190 N PHE A 15 -5.460 0.363 6.982 1.00 0.00 N ATOM 191 CA PHE A 15 -6.914 0.264 7.000 1.00 0.00 C ATOM 192 C PHE A 15 -7.567 1.593 6.630 1.00 0.00 C ATOM 193 O PHE A 15 -7.938 2.387 7.497 1.00 0.00 O ATOM 194 CB PHE A 15 -7.406 -0.234 8.358 1.00 0.00 C ATOM 195 CG PHE A 15 -6.981 -1.645 8.644 1.00 0.00 C ATOM 196 CD1 PHE A 15 -7.605 -2.707 8.010 1.00 0.00 C ATOM 197 CD2 PHE A 15 -5.952 -1.908 9.532 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.211 -4.008 8.259 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.553 -3.207 9.784 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.183 -4.257 9.146 1.00 0.00 C ATOM 0 H PHE A 15 -5.028 0.468 7.900 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.209 -0.465 6.245 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.025 0.422 9.141 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.494 -0.172 8.391 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.408 -2.516 7.314 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.456 -1.090 10.033 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -7.706 -4.828 7.761 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.749 -3.401 10.479 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.872 -5.273 9.341 1.00 0.00 H new ATOM 210 N TYR A 16 -7.690 1.808 5.320 1.00 0.00 N ATOM 211 CA TYR A 16 -8.316 2.998 4.750 1.00 0.00 C ATOM 212 C TYR A 16 -7.647 4.276 5.231 1.00 0.00 C ATOM 213 O TYR A 16 -8.145 4.946 6.159 1.00 0.00 O ATOM 214 CB TYR A 16 -9.819 3.028 5.042 1.00 0.00 C ATOM 215 CG TYR A 16 -10.581 1.961 4.292 1.00 0.00 C ATOM 216 CD1 TYR A 16 -10.647 1.983 2.904 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.226 0.932 4.964 1.00 0.00 C ATOM 218 CE1 TYR A 16 -11.334 1.008 2.209 1.00 0.00 C ATOM 219 CE2 TYR A 16 -11.916 -0.045 4.274 1.00 0.00 C ATOM 220 CZ TYR A 16 -11.964 -0.003 2.899 1.00 0.00 C ATOM 221 OH TYR A 16 -12.650 -0.971 2.208 1.00 0.00 O ATOM 0 H TYR A 16 -7.353 1.151 4.617 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.180 2.944 3.670 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.979 2.899 6.112 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.217 4.007 4.776 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.153 2.775 2.361 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -11.188 0.895 6.043 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -11.377 1.038 1.130 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.416 -0.838 4.810 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.143 -1.810 2.230 1.00 0.00 H new ATOM 231 N ARG A 17 -6.522 4.609 4.582 1.00 0.00 N ATOM 232 CA ARG A 17 -5.777 5.809 4.915 1.00 0.00 C ATOM 233 C ARG A 17 -5.157 6.435 3.674 1.00 0.00 C ATOM 234 O ARG A 17 -4.051 6.073 3.279 1.00 0.00 O ATOM 235 CB ARG A 17 -4.674 5.513 5.931 1.00 0.00 C ATOM 236 CG ARG A 17 -5.143 5.522 7.377 1.00 0.00 C ATOM 237 CD ARG A 17 -3.973 5.426 8.347 1.00 0.00 C ATOM 238 NE ARG A 17 -2.972 6.468 8.105 1.00 0.00 N ATOM 239 CZ ARG A 17 -2.510 7.299 9.036 1.00 0.00 C ATOM 240 NH1 ARG A 17 -2.915 7.193 10.296 1.00 0.00 N ATOM 241 NH2 ARG A 17 -1.635 8.240 8.701 1.00 0.00 N ATOM 0 H ARG A 17 -6.117 4.058 3.825 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.486 6.511 5.353 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.241 4.538 5.707 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.879 6.250 5.813 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.704 6.436 7.572 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.824 4.688 7.544 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.342 5.508 9.369 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.505 4.446 8.255 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.604 6.563 7.158 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.586 6.470 10.557 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.555 7.834 11.003 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.320 8.323 7.734 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.277 8.880 9.410 1.00 0.00 H new ATOM 255 N PRO A 18 -5.851 7.399 3.051 1.00 0.00 N ATOM 256 CA PRO A 18 -5.307 8.150 1.911 1.00 0.00 C ATOM 257 C PRO A 18 -4.055 8.934 2.304 1.00 0.00 C ATOM 258 O PRO A 18 -3.302 9.426 1.434 1.00 0.00 O ATOM 259 CB PRO A 18 -6.445 9.104 1.524 1.00 0.00 C ATOM 260 CG PRO A 18 -7.330 9.167 2.722 1.00 0.00 C ATOM 261 CD PRO A 18 -7.215 7.830 3.395 1.00 0.00 C ATOM 0 HA PRO A 18 -5.001 7.497 1.094 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.061 10.091 1.267 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.988 8.736 0.653 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.021 9.969 3.393 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.361 9.371 2.434 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.353 7.908 4.473 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.964 7.128 3.028 1.00 0.00 H new ATOM 269 N SER A 19 -3.838 9.022 3.626 1.00 0.00 N ATOM 270 CA SER A 19 -2.679 9.693 4.180 1.00 0.00 C ATOM 271 C SER A 19 -1.629 8.655 4.566 1.00 0.00 C ATOM 272 O SER A 19 -1.334 8.451 5.749 1.00 0.00 O ATOM 273 CB SER A 19 -3.084 10.525 5.399 1.00 0.00 C ATOM 274 OG SER A 19 -4.191 11.360 5.098 1.00 0.00 O ATOM 0 H SER A 19 -4.465 8.628 4.328 1.00 0.00 H new ATOM 0 HA SER A 19 -2.257 10.365 3.432 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.337 9.864 6.228 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.241 11.135 5.724 1.00 0.00 H new ATOM 0 HG SER A 19 -4.433 11.881 5.892 1.00 0.00 H new ATOM 280 N CYS A 20 -1.095 7.983 3.561 1.00 0.00 N ATOM 281 CA CYS A 20 -0.094 6.955 3.778 1.00 0.00 C ATOM 282 C CYS A 20 1.299 7.568 3.684 1.00 0.00 C ATOM 283 O CYS A 20 1.689 8.078 2.632 1.00 0.00 O ATOM 284 CB CYS A 20 -0.262 5.828 2.753 1.00 0.00 C ATOM 285 SG CYS A 20 0.842 4.403 3.022 1.00 0.00 S ATOM 0 H CYS A 20 -1.340 8.132 2.582 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.223 6.531 4.774 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.295 5.482 2.776 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.082 6.229 1.756 1.00 0.00 H new ATOM 290 N PRO A 21 2.059 7.525 4.791 1.00 0.00 N ATOM 291 CA PRO A 21 3.369 8.178 4.890 1.00 0.00 C ATOM 292 C PRO A 21 4.388 7.567 3.936 1.00 0.00 C ATOM 293 O PRO A 21 4.928 6.494 4.194 1.00 0.00 O ATOM 294 CB PRO A 21 3.796 7.939 6.345 1.00 0.00 C ATOM 295 CG PRO A 21 2.575 7.460 7.058 1.00 0.00 C ATOM 296 CD PRO A 21 1.708 6.810 6.024 1.00 0.00 C ATOM 0 HA PRO A 21 3.312 9.233 4.622 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.596 7.200 6.401 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.177 8.856 6.796 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.837 6.753 7.845 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.054 8.290 7.536 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.912 5.742 5.942 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.650 6.915 6.263 1.00 0.00 H new ATOM 304 N THR A 22 4.688 8.274 2.856 1.00 0.00 N ATOM 305 CA THR A 22 5.539 7.741 1.802 1.00 0.00 C ATOM 306 C THR A 22 7.017 7.789 2.183 1.00 0.00 C ATOM 307 O THR A 22 7.884 7.449 1.376 1.00 0.00 O ATOM 308 CB THR A 22 5.319 8.517 0.491 1.00 0.00 C ATOM 309 OG1 THR A 22 5.217 9.921 0.771 1.00 0.00 O ATOM 310 CG2 THR A 22 4.061 8.039 -0.220 1.00 0.00 C ATOM 0 H THR A 22 4.353 9.222 2.686 1.00 0.00 H new ATOM 0 HA THR A 22 5.261 6.697 1.661 1.00 0.00 H new ATOM 0 HB THR A 22 6.171 8.336 -0.164 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.079 10.412 -0.066 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.928 8.603 -1.143 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.156 6.978 -0.453 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.197 8.193 0.426 1.00 0.00 H new ATOM 318 N ASP A 23 7.281 8.119 3.447 1.00 0.00 N ATOM 319 CA ASP A 23 8.644 8.283 3.949 1.00 0.00 C ATOM 320 C ASP A 23 9.290 6.926 4.176 1.00 0.00 C ATOM 321 O ASP A 23 10.464 6.829 4.522 1.00 0.00 O ATOM 322 CB ASP A 23 8.634 9.064 5.269 1.00 0.00 C ATOM 323 CG ASP A 23 7.909 10.390 5.164 1.00 0.00 C ATOM 324 OD1 ASP A 23 6.660 10.391 5.238 1.00 0.00 O ATOM 325 OD2 ASP A 23 8.577 11.437 5.027 1.00 0.00 O ATOM 0 H ASP A 23 6.559 8.280 4.149 1.00 0.00 H new ATOM 0 HA ASP A 23 9.217 8.836 3.205 1.00 0.00 H new ATOM 0 HB2 ASP A 23 8.161 8.457 6.041 1.00 0.00 H new ATOM 0 HB3 ASP A 23 9.661 9.241 5.588 1.00 0.00 H new ATOM 330 N ARG A 24 8.503 5.878 3.985 1.00 0.00 N ATOM 331 CA ARG A 24 9.006 4.514 4.032 1.00 0.00 C ATOM 332 C ARG A 24 9.451 4.071 2.641 1.00 0.00 C ATOM 333 O ARG A 24 9.868 2.931 2.440 1.00 0.00 O ATOM 334 CB ARG A 24 7.926 3.574 4.574 1.00 0.00 C ATOM 335 CG ARG A 24 7.689 3.732 6.066 1.00 0.00 C ATOM 336 CD ARG A 24 8.696 2.931 6.877 1.00 0.00 C ATOM 337 NE ARG A 24 8.321 1.518 6.954 1.00 0.00 N ATOM 338 CZ ARG A 24 9.106 0.501 6.596 1.00 0.00 C ATOM 339 NH1 ARG A 24 10.321 0.719 6.102 1.00 0.00 N ATOM 340 NH2 ARG A 24 8.660 -0.744 6.724 1.00 0.00 N ATOM 0 H ARG A 24 7.503 5.948 3.794 1.00 0.00 H new ATOM 0 HA ARG A 24 9.866 4.476 4.700 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.992 3.759 4.043 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.213 2.543 4.365 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.757 4.786 6.337 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.679 3.404 6.312 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.684 3.022 6.425 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.766 3.345 7.883 1.00 0.00 H new ATOM 0 HE ARG A 24 7.391 1.295 7.308 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.663 1.674 5.993 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.911 -0.068 5.832 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.725 -0.915 7.093 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.253 -1.529 6.453 1.00 0.00 H new ATOM 354 N GLY A 25 9.356 4.990 1.683 1.00 0.00 N ATOM 355 CA GLY A 25 9.767 4.704 0.321 1.00 0.00 C ATOM 356 C GLY A 25 8.753 3.859 -0.421 1.00 0.00 C ATOM 357 O GLY A 25 9.133 2.933 -1.165 1.00 0.00 O ATOM 0 H GLY A 25 8.999 5.934 1.829 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.917 5.641 -0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.727 4.187 0.335 1.00 0.00 H new ATOM 361 N TYR A 26 7.462 4.185 -0.223 1.00 0.00 N ATOM 362 CA TYR A 26 6.382 3.413 -0.841 1.00 0.00 C ATOM 363 C TYR A 26 6.371 3.609 -2.353 1.00 0.00 C ATOM 364 O TYR A 26 6.233 4.729 -2.843 1.00 0.00 O ATOM 365 CB TYR A 26 5.018 3.798 -0.261 1.00 0.00 C ATOM 366 CG TYR A 26 4.806 3.350 1.166 1.00 0.00 C ATOM 367 CD1 TYR A 26 4.984 2.026 1.531 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.419 4.251 2.145 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.783 1.609 2.834 1.00 0.00 C ATOM 370 CE2 TYR A 26 4.214 3.843 3.449 1.00 0.00 C ATOM 371 CZ TYR A 26 4.398 2.524 3.788 1.00 0.00 C ATOM 372 OH TYR A 26 4.189 2.120 5.085 1.00 0.00 O ATOM 0 H TYR A 26 7.150 4.967 0.353 1.00 0.00 H new ATOM 0 HA TYR A 26 6.568 2.362 -0.620 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.907 4.881 -0.311 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.235 3.368 -0.886 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.285 1.306 0.784 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.275 5.289 1.884 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.927 0.573 3.102 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.910 4.558 4.199 1.00 0.00 H new ATOM 0 HH TYR A 26 3.331 2.471 5.403 1.00 0.00 H new ATOM 382 N THR A 27 6.505 2.511 -3.082 1.00 0.00 N ATOM 383 CA THR A 27 6.562 2.551 -4.535 1.00 0.00 C ATOM 384 C THR A 27 5.175 2.355 -5.140 1.00 0.00 C ATOM 385 O THR A 27 4.770 3.083 -6.047 1.00 0.00 O ATOM 386 CB THR A 27 7.519 1.465 -5.069 1.00 0.00 C ATOM 387 OG1 THR A 27 8.821 1.646 -4.498 1.00 0.00 O ATOM 388 CG2 THR A 27 7.619 1.512 -6.587 1.00 0.00 C ATOM 0 H THR A 27 6.577 1.574 -2.686 1.00 0.00 H new ATOM 0 HA THR A 27 6.936 3.532 -4.827 1.00 0.00 H new ATOM 0 HB THR A 27 7.119 0.492 -4.783 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.426 0.954 -4.838 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.301 0.734 -6.931 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.633 1.348 -7.022 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.995 2.487 -6.897 1.00 0.00 H new ATOM 396 N GLY A 28 4.443 1.382 -4.623 1.00 0.00 N ATOM 397 CA GLY A 28 3.140 1.072 -5.163 1.00 0.00 C ATOM 398 C GLY A 28 2.023 1.404 -4.199 1.00 0.00 C ATOM 399 O GLY A 28 2.128 1.143 -2.996 1.00 0.00 O ATOM 0 H GLY A 28 4.730 0.800 -3.836 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.993 1.626 -6.090 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.097 0.012 -5.414 1.00 0.00 H new ATOM 403 N SER A 29 0.960 1.986 -4.730 1.00 0.00 N ATOM 404 CA SER A 29 -0.217 2.307 -3.942 1.00 0.00 C ATOM 405 C SER A 29 -1.442 1.673 -4.581 1.00 0.00 C ATOM 406 O SER A 29 -1.921 2.119 -5.628 1.00 0.00 O ATOM 407 CB SER A 29 -0.410 3.819 -3.845 1.00 0.00 C ATOM 408 OG SER A 29 -1.349 4.161 -2.836 1.00 0.00 O ATOM 0 H SER A 29 0.889 2.248 -5.713 1.00 0.00 H new ATOM 0 HA SER A 29 -0.081 1.913 -2.935 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.546 4.296 -3.630 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.750 4.206 -4.806 1.00 0.00 H new ATOM 0 HG SER A 29 -1.448 5.135 -2.798 1.00 0.00 H new ATOM 414 N CYS A 30 -1.933 0.631 -3.953 1.00 0.00 N ATOM 415 CA CYS A 30 -3.079 -0.111 -4.457 1.00 0.00 C ATOM 416 C CYS A 30 -4.190 -0.068 -3.424 1.00 0.00 C ATOM 417 O CYS A 30 -3.967 0.353 -2.291 1.00 0.00 O ATOM 418 CB CYS A 30 -2.684 -1.567 -4.719 1.00 0.00 C ATOM 419 SG CYS A 30 -1.138 -1.770 -5.663 1.00 0.00 S ATOM 0 H CYS A 30 -1.554 0.269 -3.078 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.420 0.339 -5.389 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.582 -2.081 -3.763 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.493 -2.058 -5.260 1.00 0.00 H new ATOM 424 N ARG A 31 -5.388 -0.486 -3.793 1.00 0.00 N ATOM 425 CA ARG A 31 -6.420 -0.676 -2.796 1.00 0.00 C ATOM 426 C ARG A 31 -6.471 -2.134 -2.395 1.00 0.00 C ATOM 427 O ARG A 31 -6.458 -3.025 -3.244 1.00 0.00 O ATOM 428 CB ARG A 31 -7.814 -0.250 -3.261 1.00 0.00 C ATOM 429 CG ARG A 31 -8.823 -0.325 -2.123 1.00 0.00 C ATOM 430 CD ARG A 31 -10.238 -0.582 -2.602 1.00 0.00 C ATOM 431 NE ARG A 31 -11.124 -0.911 -1.481 1.00 0.00 N ATOM 432 CZ ARG A 31 -12.456 -0.834 -1.534 1.00 0.00 C ATOM 433 NH1 ARG A 31 -13.061 -0.492 -2.663 1.00 0.00 N ATOM 434 NH2 ARG A 31 -13.180 -1.100 -0.454 1.00 0.00 N ATOM 0 H ARG A 31 -5.664 -0.695 -4.752 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.152 -0.036 -1.955 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.775 0.768 -3.649 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.138 -0.891 -4.080 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.528 -1.118 -1.435 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.799 0.609 -1.562 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.615 0.299 -3.121 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.238 -1.400 -3.322 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.697 -1.218 -0.607 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.509 -0.286 -3.496 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.079 -0.434 -2.699 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.719 -1.363 0.417 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -14.197 -1.041 -0.495 1.00 0.00 H new ATOM 448 N TYR A 32 -6.510 -2.374 -1.104 1.00 0.00 N ATOM 449 CA TYR A 32 -6.733 -3.704 -0.596 1.00 0.00 C ATOM 450 C TYR A 32 -8.148 -3.766 -0.051 1.00 0.00 C ATOM 451 O TYR A 32 -8.735 -2.715 0.212 1.00 0.00 O ATOM 452 CB TYR A 32 -5.711 -4.054 0.486 1.00 0.00 C ATOM 453 CG TYR A 32 -5.459 -5.538 0.603 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.584 -6.170 -0.267 1.00 0.00 C ATOM 455 CD2 TYR A 32 -6.102 -6.307 1.564 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.352 -7.530 -0.185 1.00 0.00 C ATOM 457 CE2 TYR A 32 -5.873 -7.667 1.656 1.00 0.00 C ATOM 458 CZ TYR A 32 -4.998 -8.275 0.779 1.00 0.00 C ATOM 459 OH TYR A 32 -4.777 -9.632 0.864 1.00 0.00 O ATOM 0 H TYR A 32 -6.389 -1.660 -0.385 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.611 -4.435 -1.395 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.771 -3.548 0.267 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -6.062 -3.674 1.446 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.075 -5.589 -1.022 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.791 -5.836 2.249 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.669 -8.007 -0.872 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.377 -8.252 2.411 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.309 -10.005 1.598 1.00 0.00 H new ATOM 469 N PHE A 33 -8.704 -4.953 0.102 1.00 0.00 N ATOM 470 CA PHE A 33 -10.090 -5.096 0.544 1.00 0.00 C ATOM 471 C PHE A 33 -10.368 -4.285 1.815 1.00 0.00 C ATOM 472 O PHE A 33 -11.471 -3.764 1.997 1.00 0.00 O ATOM 473 CB PHE A 33 -10.416 -6.573 0.778 1.00 0.00 C ATOM 474 CG PHE A 33 -11.881 -6.853 0.966 1.00 0.00 C ATOM 475 CD1 PHE A 33 -12.718 -6.994 -0.130 1.00 0.00 C ATOM 476 CD2 PHE A 33 -12.422 -6.980 2.236 1.00 0.00 C ATOM 477 CE1 PHE A 33 -14.064 -7.256 0.038 1.00 0.00 C ATOM 478 CE2 PHE A 33 -13.768 -7.242 2.408 1.00 0.00 C ATOM 479 CZ PHE A 33 -14.589 -7.380 1.308 1.00 0.00 C ATOM 0 H PHE A 33 -8.223 -5.835 -0.072 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.732 -4.704 -0.244 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -10.051 -7.154 -0.069 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -9.874 -6.919 1.658 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.313 -6.898 -1.127 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -11.784 -6.873 3.101 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -14.705 -7.364 -0.824 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -14.177 -7.339 3.403 1.00 0.00 H new ATOM 0 HZ PHE A 33 -15.641 -7.585 1.441 1.00 0.00 H new ATOM 489 N LEU A 34 -9.358 -4.152 2.674 1.00 0.00 N ATOM 490 CA LEU A 34 -9.542 -3.502 3.967 1.00 0.00 C ATOM 491 C LEU A 34 -8.916 -2.106 4.012 1.00 0.00 C ATOM 492 O LEU A 34 -8.947 -1.451 5.053 1.00 0.00 O ATOM 493 CB LEU A 34 -8.958 -4.356 5.104 1.00 0.00 C ATOM 494 CG LEU A 34 -9.558 -5.756 5.281 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.079 -5.702 5.259 1.00 0.00 C ATOM 496 CD2 LEU A 34 -9.025 -6.710 4.221 1.00 0.00 C ATOM 0 H LEU A 34 -8.410 -4.484 2.498 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.618 -3.397 4.105 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.886 -4.462 4.936 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.082 -3.810 6.039 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.254 -6.136 6.256 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.481 -6.707 5.386 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.432 -5.065 6.070 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.415 -5.295 4.305 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.464 -7.697 4.366 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.288 -6.338 3.231 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.941 -6.779 4.306 1.00 0.00 H new ATOM 508 N GLY A 35 -8.336 -1.640 2.908 1.00 0.00 N ATOM 509 CA GLY A 35 -7.823 -0.283 2.903 1.00 0.00 C ATOM 510 C GLY A 35 -6.827 0.016 1.801 1.00 0.00 C ATOM 511 O GLY A 35 -6.995 -0.401 0.658 1.00 0.00 O ATOM 0 H GLY A 35 -8.215 -2.162 2.040 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.662 0.407 2.812 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.350 -0.085 3.865 1.00 0.00 H new ATOM 515 N THR A 36 -5.784 0.745 2.163 1.00 0.00 N ATOM 516 CA THR A 36 -4.813 1.254 1.214 1.00 0.00 C ATOM 517 C THR A 36 -3.520 0.447 1.273 1.00 0.00 C ATOM 518 O THR A 36 -2.819 0.450 2.278 1.00 0.00 O ATOM 519 CB THR A 36 -4.514 2.735 1.514 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.744 3.475 1.525 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.564 3.329 0.482 1.00 0.00 C ATOM 0 H THR A 36 -5.588 1.001 3.131 1.00 0.00 H new ATOM 0 HA THR A 36 -5.233 1.162 0.212 1.00 0.00 H new ATOM 0 HB THR A 36 -4.032 2.798 2.490 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.557 4.418 1.717 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.373 4.375 0.722 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.624 2.777 0.493 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.014 3.261 -0.509 1.00 0.00 H new ATOM 529 N CYS A 37 -3.213 -0.241 0.191 1.00 0.00 N ATOM 530 CA CYS A 37 -2.030 -1.081 0.124 1.00 0.00 C ATOM 531 C CYS A 37 -0.803 -0.252 -0.240 1.00 0.00 C ATOM 532 O CYS A 37 -0.651 0.181 -1.385 1.00 0.00 O ATOM 533 CB CYS A 37 -2.240 -2.204 -0.896 1.00 0.00 C ATOM 534 SG CYS A 37 -0.789 -3.272 -1.136 1.00 0.00 S ATOM 0 H CYS A 37 -3.772 -0.235 -0.662 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.862 -1.525 1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.081 -2.819 -0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.515 -1.763 -1.854 1.00 0.00 H new ATOM 539 N CYS A 38 0.064 -0.028 0.740 1.00 0.00 N ATOM 540 CA CYS A 38 1.279 0.742 0.527 1.00 0.00 C ATOM 541 C CYS A 38 2.478 -0.196 0.448 1.00 0.00 C ATOM 542 O CYS A 38 2.886 -0.794 1.447 1.00 0.00 O ATOM 543 CB CYS A 38 1.458 1.758 1.657 1.00 0.00 C ATOM 544 SG CYS A 38 0.110 2.978 1.773 1.00 0.00 S ATOM 0 H CYS A 38 -0.054 -0.371 1.693 1.00 0.00 H new ATOM 0 HA CYS A 38 1.202 1.285 -0.415 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.534 1.224 2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.401 2.285 1.512 1.00 0.00 H new ATOM 549 N THR A 39 3.039 -0.327 -0.742 1.00 0.00 N ATOM 550 CA THR A 39 4.092 -1.299 -0.974 1.00 0.00 C ATOM 551 C THR A 39 5.389 -0.647 -1.442 1.00 0.00 C ATOM 552 O THR A 39 5.450 -0.069 -2.524 1.00 0.00 O ATOM 553 CB THR A 39 3.641 -2.347 -2.010 1.00 0.00 C ATOM 554 OG1 THR A 39 3.084 -1.701 -3.162 1.00 0.00 O ATOM 555 CG2 THR A 39 2.613 -3.288 -1.413 1.00 0.00 C ATOM 0 H THR A 39 2.783 0.226 -1.560 1.00 0.00 H new ATOM 0 HA THR A 39 4.288 -1.785 -0.018 1.00 0.00 H new ATOM 0 HB THR A 39 4.517 -2.924 -2.307 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.659 -0.953 -3.427 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.310 -4.019 -2.163 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.047 -3.805 -0.557 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.742 -2.718 -1.089 1.00 0.00 H new ATOM 563 N PRO A 40 6.435 -0.686 -0.613 1.00 0.00 N ATOM 564 CA PRO A 40 7.773 -0.333 -1.036 1.00 0.00 C ATOM 565 C PRO A 40 8.553 -1.556 -1.528 1.00 0.00 C ATOM 566 O PRO A 40 8.499 -1.912 -2.705 1.00 0.00 O ATOM 567 CB PRO A 40 8.398 0.248 0.234 1.00 0.00 C ATOM 568 CG PRO A 40 7.611 -0.318 1.383 1.00 0.00 C ATOM 569 CD PRO A 40 6.398 -1.025 0.813 1.00 0.00 C ATOM 0 HA PRO A 40 7.780 0.362 -1.876 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.450 -0.025 0.310 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.351 1.337 0.228 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.222 -1.013 1.959 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.305 0.476 2.064 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.452 -2.102 0.970 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.477 -0.681 1.283 1.00 0.00 H new ATOM 577 N ALA A 41 9.202 -2.234 -0.590 1.00 0.00 N ATOM 578 CA ALA A 41 10.051 -3.380 -0.876 1.00 0.00 C ATOM 579 C ALA A 41 10.617 -3.912 0.433 1.00 0.00 C ATOM 580 O ALA A 41 11.749 -4.393 0.491 1.00 0.00 O ATOM 581 CB ALA A 41 11.180 -3.005 -1.831 1.00 0.00 C ATOM 0 H ALA A 41 9.152 -2.000 0.401 1.00 0.00 H new ATOM 0 HA ALA A 41 9.455 -4.152 -1.362 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.798 -3.882 -2.026 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.758 -2.642 -2.768 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.792 -2.223 -1.382 1.00 0.00 H new ATOM 587 N ASP A 42 9.812 -3.828 1.485 1.00 0.00 N ATOM 588 CA ASP A 42 10.265 -4.176 2.821 1.00 0.00 C ATOM 589 C ASP A 42 9.431 -5.317 3.378 1.00 0.00 C ATOM 590 O ASP A 42 8.301 -5.061 3.852 1.00 0.00 O ATOM 591 CB ASP A 42 10.202 -2.962 3.750 1.00 0.00 C ATOM 592 CG ASP A 42 10.637 -3.291 5.165 1.00 0.00 C ATOM 593 OD1 ASP A 42 11.735 -3.853 5.339 1.00 0.00 O ATOM 594 OD2 ASP A 42 9.883 -2.988 6.111 1.00 0.00 O ATOM 595 OXT ASP A 42 9.907 -6.470 3.326 1.00 0.00 O ATOM 0 H ASP A 42 8.841 -3.521 1.436 1.00 0.00 H new ATOM 0 HA ASP A 42 11.304 -4.501 2.758 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.838 -2.171 3.352 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.184 -2.574 3.767 1.00 0.00 H new