USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=14 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+ 130:sc= 0.0413 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 141:sc= 1.12 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 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 132:sc= 0.338 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 -33:sc= 0.323 USER MOD Single : A 26 TYR OH : rot 30:sc= -0.456 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 134:sc= 0.609 USER MOD Single : A 39 THR OG1 : rot -145:sc= 0.715 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.637 -7.962 10.606 1.00 0.00 N ATOM 2 CA GLY A 1 2.281 -6.793 9.768 1.00 0.00 C ATOM 3 C GLY A 1 1.278 -7.157 8.698 1.00 0.00 C ATOM 4 O GLY A 1 1.241 -8.300 8.243 1.00 0.00 O ATOM 0 H1 GLY A 1 3.672 -8.040 10.671 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.239 -7.840 11.559 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.250 -8.827 10.177 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.870 -6.005 10.399 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.181 -6.392 9.302 1.00 0.00 H new ATOM 10 N THR A 2 0.467 -6.193 8.290 1.00 0.00 N ATOM 11 CA THR A 2 -0.528 -6.421 7.255 1.00 0.00 C ATOM 12 C THR A 2 0.120 -6.389 5.874 1.00 0.00 C ATOM 13 O THR A 2 0.187 -5.343 5.219 1.00 0.00 O ATOM 14 CB THR A 2 -1.667 -5.385 7.345 1.00 0.00 C ATOM 15 OG1 THR A 2 -1.138 -4.077 7.614 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.656 -5.773 8.432 1.00 0.00 C ATOM 0 H THR A 2 0.479 -5.243 8.661 1.00 0.00 H new ATOM 0 HA THR A 2 -0.959 -7.410 7.412 1.00 0.00 H new ATOM 0 HB THR A 2 -2.185 -5.366 6.386 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.639 -3.410 7.100 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.453 -5.031 8.481 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.083 -6.749 8.203 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.142 -5.818 9.392 1.00 0.00 H new ATOM 24 N ALA A 3 0.603 -7.551 5.450 1.00 0.00 N ATOM 25 CA ALA A 3 1.365 -7.677 4.218 1.00 0.00 C ATOM 26 C ALA A 3 0.508 -7.445 2.987 1.00 0.00 C ATOM 27 O ALA A 3 -0.637 -7.898 2.907 1.00 0.00 O ATOM 28 CB ALA A 3 2.018 -9.046 4.142 1.00 0.00 C ATOM 0 H ALA A 3 0.476 -8.430 5.951 1.00 0.00 H new ATOM 0 HA ALA A 3 2.134 -6.904 4.234 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.585 -9.127 3.215 1.00 0.00 H new ATOM 0 HB2 ALA A 3 2.689 -9.177 4.991 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.249 -9.818 4.166 1.00 0.00 H new ATOM 34 N CYS A 4 1.076 -6.732 2.039 1.00 0.00 N ATOM 35 CA CYS A 4 0.444 -6.502 0.760 1.00 0.00 C ATOM 36 C CYS A 4 1.503 -6.531 -0.330 1.00 0.00 C ATOM 37 O CYS A 4 2.657 -6.168 -0.092 1.00 0.00 O ATOM 38 CB CYS A 4 -0.281 -5.161 0.761 1.00 0.00 C ATOM 39 SG CYS A 4 -1.135 -4.778 -0.800 1.00 0.00 S ATOM 0 H CYS A 4 1.992 -6.294 2.135 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.291 -7.285 0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.009 -5.154 1.572 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.439 -4.371 0.972 1.00 0.00 H new ATOM 44 N SER A 5 1.119 -6.968 -1.510 1.00 0.00 N ATOM 45 CA SER A 5 2.048 -7.075 -2.615 1.00 0.00 C ATOM 46 C SER A 5 1.452 -6.477 -3.881 1.00 0.00 C ATOM 47 O SER A 5 0.291 -6.719 -4.210 1.00 0.00 O ATOM 48 CB SER A 5 2.424 -8.539 -2.837 1.00 0.00 C ATOM 49 OG SER A 5 1.275 -9.366 -2.828 1.00 0.00 O ATOM 0 H SER A 5 0.166 -7.256 -1.730 1.00 0.00 H new ATOM 0 HA SER A 5 2.949 -6.513 -2.370 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.944 -8.644 -3.789 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.115 -8.863 -2.059 1.00 0.00 H new ATOM 0 HG SER A 5 1.541 -10.298 -2.974 1.00 0.00 H new ATOM 55 N CYS A 6 2.243 -5.678 -4.571 1.00 0.00 N ATOM 56 CA CYS A 6 1.837 -5.099 -5.841 1.00 0.00 C ATOM 57 C CYS A 6 2.855 -5.462 -6.911 1.00 0.00 C ATOM 58 O CYS A 6 3.865 -4.775 -7.074 1.00 0.00 O ATOM 59 CB CYS A 6 1.706 -3.577 -5.723 1.00 0.00 C ATOM 60 SG CYS A 6 0.457 -3.029 -4.508 1.00 0.00 S ATOM 0 H CYS A 6 3.181 -5.412 -4.271 1.00 0.00 H new ATOM 0 HA CYS A 6 0.863 -5.501 -6.120 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.674 -3.160 -5.446 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.451 -3.168 -6.701 1.00 0.00 H new ATOM 65 N GLY A 7 2.602 -6.564 -7.608 1.00 0.00 N ATOM 66 CA GLY A 7 3.513 -7.026 -8.638 1.00 0.00 C ATOM 67 C GLY A 7 4.803 -7.565 -8.049 1.00 0.00 C ATOM 68 O GLY A 7 4.919 -8.762 -7.773 1.00 0.00 O ATOM 0 H GLY A 7 1.777 -7.149 -7.477 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.030 -7.805 -9.228 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.739 -6.205 -9.318 1.00 0.00 H new ATOM 72 N ASN A 8 5.766 -6.680 -7.844 1.00 0.00 N ATOM 73 CA ASN A 8 7.034 -7.055 -7.236 1.00 0.00 C ATOM 74 C ASN A 8 7.242 -6.293 -5.927 1.00 0.00 C ATOM 75 O ASN A 8 8.050 -6.683 -5.084 1.00 0.00 O ATOM 76 CB ASN A 8 8.187 -6.775 -8.207 1.00 0.00 C ATOM 77 CG ASN A 8 9.506 -7.352 -7.731 1.00 0.00 C ATOM 78 OD1 ASN A 8 10.272 -6.693 -7.027 1.00 0.00 O ATOM 79 ND2 ASN A 8 9.782 -8.587 -8.124 1.00 0.00 N ATOM 0 H ASN A 8 5.693 -5.693 -8.091 1.00 0.00 H new ATOM 0 HA ASN A 8 7.015 -8.122 -7.014 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.944 -7.193 -9.184 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.293 -5.698 -8.338 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.658 -9.028 -7.843 1.00 0.00 H new ATOM 0 HD22 ASN A 8 9.118 -9.097 -8.707 1.00 0.00 H new ATOM 86 N SER A 9 6.481 -5.219 -5.749 1.00 0.00 N ATOM 87 CA SER A 9 6.607 -4.381 -4.565 1.00 0.00 C ATOM 88 C SER A 9 5.887 -5.017 -3.375 1.00 0.00 C ATOM 89 O SER A 9 4.757 -5.488 -3.500 1.00 0.00 O ATOM 90 CB SER A 9 6.045 -2.985 -4.855 1.00 0.00 C ATOM 91 OG SER A 9 6.677 -2.409 -5.991 1.00 0.00 O ATOM 0 H SER A 9 5.770 -4.909 -6.411 1.00 0.00 H new ATOM 0 HA SER A 9 7.662 -4.289 -4.309 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.970 -3.050 -5.026 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.192 -2.342 -3.987 1.00 0.00 H new ATOM 0 HG SER A 9 6.301 -1.519 -6.158 1.00 0.00 H new ATOM 97 N LYS A 10 6.554 -5.039 -2.229 1.00 0.00 N ATOM 98 CA LYS A 10 6.007 -5.670 -1.029 1.00 0.00 C ATOM 99 C LYS A 10 5.920 -4.650 0.095 1.00 0.00 C ATOM 100 O LYS A 10 6.889 -3.943 0.361 1.00 0.00 O ATOM 101 CB LYS A 10 6.893 -6.837 -0.586 1.00 0.00 C ATOM 102 CG LYS A 10 7.063 -7.923 -1.633 1.00 0.00 C ATOM 103 CD LYS A 10 8.035 -8.987 -1.154 1.00 0.00 C ATOM 104 CE LYS A 10 8.205 -10.102 -2.170 1.00 0.00 C ATOM 105 NZ LYS A 10 9.157 -11.138 -1.685 1.00 0.00 N ATOM 0 H LYS A 10 7.478 -4.626 -2.102 1.00 0.00 H new ATOM 0 HA LYS A 10 5.011 -6.048 -1.260 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.876 -6.450 -0.317 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.468 -7.280 0.315 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.097 -8.378 -1.851 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.426 -7.485 -2.563 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.004 -8.529 -0.953 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.679 -9.406 -0.213 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.238 -10.561 -2.374 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.565 -9.687 -3.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.251 -11.886 -2.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.086 -10.703 -1.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.800 -11.550 -0.800 1.00 0.00 H new ATOM 119 N GLY A 11 4.773 -4.569 0.755 1.00 0.00 N ATOM 120 CA GLY A 11 4.616 -3.583 1.804 1.00 0.00 C ATOM 121 C GLY A 11 3.459 -3.857 2.738 1.00 0.00 C ATOM 122 O GLY A 11 3.071 -5.006 2.946 1.00 0.00 O ATOM 0 H GLY A 11 3.959 -5.160 0.586 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.536 -3.537 2.386 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.478 -2.602 1.349 1.00 0.00 H new ATOM 126 N ILE A 12 2.897 -2.781 3.276 1.00 0.00 N ATOM 127 CA ILE A 12 1.888 -2.865 4.326 1.00 0.00 C ATOM 128 C ILE A 12 0.633 -2.101 3.912 1.00 0.00 C ATOM 129 O ILE A 12 0.727 -1.000 3.370 1.00 0.00 O ATOM 130 CB ILE A 12 2.428 -2.261 5.648 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.725 -2.957 6.077 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.388 -2.354 6.755 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.577 -4.445 6.323 1.00 0.00 C ATOM 0 H ILE A 12 3.127 -1.827 2.998 1.00 0.00 H new ATOM 0 HA ILE A 12 1.646 -3.917 4.480 1.00 0.00 H new ATOM 0 HB ILE A 12 2.644 -1.208 5.468 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.480 -2.800 5.307 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.094 -2.484 6.987 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.792 -1.923 7.671 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.493 -1.806 6.460 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.133 -3.400 6.927 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.539 -4.862 6.622 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.847 -4.612 7.115 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.239 -4.933 5.409 1.00 0.00 H new ATOM 145 N TYR A 13 -0.538 -2.677 4.153 1.00 0.00 N ATOM 146 CA TYR A 13 -1.778 -1.987 3.838 1.00 0.00 C ATOM 147 C TYR A 13 -2.462 -1.503 5.114 1.00 0.00 C ATOM 148 O TYR A 13 -2.443 -2.185 6.142 1.00 0.00 O ATOM 149 CB TYR A 13 -2.713 -2.868 2.993 1.00 0.00 C ATOM 150 CG TYR A 13 -3.470 -3.933 3.756 1.00 0.00 C ATOM 151 CD1 TYR A 13 -2.910 -5.180 4.000 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.760 -3.690 4.215 1.00 0.00 C ATOM 153 CE1 TYR A 13 -3.611 -6.155 4.684 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.466 -4.661 4.896 1.00 0.00 C ATOM 155 CZ TYR A 13 -4.888 -5.889 5.128 1.00 0.00 C ATOM 156 OH TYR A 13 -5.594 -6.858 5.800 1.00 0.00 O ATOM 0 H TYR A 13 -0.653 -3.606 4.559 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.535 -1.112 3.235 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.434 -2.224 2.490 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.123 -3.353 2.216 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.911 -5.391 3.650 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.216 -2.728 4.036 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.161 -7.119 4.869 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.468 -4.458 5.245 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.989 -6.473 6.610 1.00 0.00 H new ATOM 166 N TRP A 14 -3.050 -0.319 5.033 1.00 0.00 N ATOM 167 CA TRP A 14 -3.659 0.334 6.181 1.00 0.00 C ATOM 168 C TRP A 14 -5.179 0.249 6.091 1.00 0.00 C ATOM 169 O TRP A 14 -5.757 0.452 5.022 1.00 0.00 O ATOM 170 CB TRP A 14 -3.214 1.803 6.242 1.00 0.00 C ATOM 171 CG TRP A 14 -1.735 1.989 6.452 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.721 1.558 5.640 1.00 0.00 C ATOM 173 CD2 TRP A 14 -1.103 2.682 7.538 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.495 1.919 6.169 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.287 2.611 7.329 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.579 3.345 8.674 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.202 3.186 8.208 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.669 3.913 9.544 1.00 0.00 C ATOM 179 CH2 TRP A 14 0.707 3.830 9.308 1.00 0.00 C ATOM 0 H TRP A 14 -3.118 0.217 4.168 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.335 -0.173 7.090 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.504 2.298 5.315 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.750 2.301 7.050 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.857 1.013 4.717 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.405 1.705 5.762 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.639 3.412 8.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.265 3.125 8.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.026 4.430 10.422 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.392 4.284 10.009 1.00 0.00 H new ATOM 190 N PHE A 15 -5.822 -0.031 7.215 1.00 0.00 N ATOM 191 CA PHE A 15 -7.268 -0.233 7.243 1.00 0.00 C ATOM 192 C PHE A 15 -8.013 1.094 7.224 1.00 0.00 C ATOM 193 O PHE A 15 -8.028 1.816 8.221 1.00 0.00 O ATOM 194 CB PHE A 15 -7.684 -1.021 8.486 1.00 0.00 C ATOM 195 CG PHE A 15 -7.157 -2.424 8.533 1.00 0.00 C ATOM 196 CD1 PHE A 15 -7.807 -3.444 7.861 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.016 -2.725 9.258 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.328 -4.740 7.911 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.535 -4.018 9.313 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.192 -5.027 8.639 1.00 0.00 C ATOM 0 H PHE A 15 -5.366 -0.124 8.123 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.530 -0.799 6.349 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.341 -0.487 9.372 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.772 -1.053 8.534 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.698 -3.225 7.291 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.497 -1.939 9.786 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -7.843 -5.527 7.380 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.645 -4.240 9.883 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.818 -6.039 8.681 1.00 0.00 H new ATOM 210 N TYR A 16 -8.616 1.410 6.079 1.00 0.00 N ATOM 211 CA TYR A 16 -9.449 2.609 5.918 1.00 0.00 C ATOM 212 C TYR A 16 -8.680 3.899 6.217 1.00 0.00 C ATOM 213 O TYR A 16 -9.297 4.964 6.426 1.00 0.00 O ATOM 214 CB TYR A 16 -10.693 2.531 6.815 1.00 0.00 C ATOM 215 CG TYR A 16 -11.706 1.488 6.388 1.00 0.00 C ATOM 216 CD1 TYR A 16 -11.599 0.168 6.807 1.00 0.00 C ATOM 217 CD2 TYR A 16 -12.772 1.831 5.566 1.00 0.00 C ATOM 218 CE1 TYR A 16 -12.525 -0.781 6.418 1.00 0.00 C ATOM 219 CE2 TYR A 16 -13.702 0.889 5.173 1.00 0.00 C ATOM 220 CZ TYR A 16 -13.574 -0.415 5.602 1.00 0.00 C ATOM 221 OH TYR A 16 -14.500 -1.359 5.213 1.00 0.00 O ATOM 0 H TYR A 16 -8.543 0.844 5.234 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.754 2.638 4.872 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.377 2.317 7.836 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.178 3.507 6.829 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.779 -0.121 7.447 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.875 2.852 5.229 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.427 -1.804 6.751 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -14.525 1.172 4.533 1.00 0.00 H new ATOM 0 HH TYR A 16 -15.175 -0.938 4.641 1.00 0.00 H new ATOM 231 N ARG A 17 -7.341 3.800 6.231 1.00 0.00 N ATOM 232 CA ARG A 17 -6.491 4.948 6.508 1.00 0.00 C ATOM 233 C ARG A 17 -6.122 5.657 5.210 1.00 0.00 C ATOM 234 O ARG A 17 -5.340 5.140 4.411 1.00 0.00 O ATOM 235 CB ARG A 17 -5.223 4.511 7.249 1.00 0.00 C ATOM 236 CG ARG A 17 -5.482 3.990 8.655 1.00 0.00 C ATOM 237 CD ARG A 17 -5.774 5.125 9.630 1.00 0.00 C ATOM 238 NE ARG A 17 -4.582 5.929 9.905 1.00 0.00 N ATOM 239 CZ ARG A 17 -4.555 7.259 9.879 1.00 0.00 C ATOM 240 NH1 ARG A 17 -5.658 7.951 9.616 1.00 0.00 N ATOM 241 NH2 ARG A 17 -3.421 7.900 10.127 1.00 0.00 N ATOM 0 H ARG A 17 -6.833 2.934 6.053 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.043 5.641 7.143 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.725 3.734 6.670 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.537 5.356 7.305 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.325 3.299 8.638 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.615 3.427 9.000 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.556 5.764 9.220 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.157 4.712 10.563 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.717 5.438 10.131 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.535 7.463 9.432 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.628 8.970 9.598 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.573 7.374 10.337 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.397 8.920 10.108 1.00 0.00 H new ATOM 255 N PRO A 18 -6.688 6.851 4.976 1.00 0.00 N ATOM 256 CA PRO A 18 -6.405 7.650 3.785 1.00 0.00 C ATOM 257 C PRO A 18 -5.082 8.393 3.917 1.00 0.00 C ATOM 258 O PRO A 18 -4.709 9.195 3.038 1.00 0.00 O ATOM 259 CB PRO A 18 -7.574 8.651 3.720 1.00 0.00 C ATOM 260 CG PRO A 18 -8.481 8.308 4.859 1.00 0.00 C ATOM 261 CD PRO A 18 -7.656 7.528 5.844 1.00 0.00 C ATOM 0 HA PRO A 18 -6.318 7.034 2.890 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.214 9.676 3.804 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.099 8.575 2.768 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.883 9.210 5.319 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.331 7.720 4.514 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.167 8.178 6.569 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.261 6.819 6.409 1.00 0.00 H new ATOM 269 N SER A 19 -4.381 8.110 5.024 1.00 0.00 N ATOM 270 CA SER A 19 -3.128 8.767 5.333 1.00 0.00 C ATOM 271 C SER A 19 -1.979 7.766 5.267 1.00 0.00 C ATOM 272 O SER A 19 -1.678 7.086 6.247 1.00 0.00 O ATOM 273 CB SER A 19 -3.213 9.399 6.727 1.00 0.00 C ATOM 274 OG SER A 19 -4.352 10.243 6.834 1.00 0.00 O ATOM 0 H SER A 19 -4.674 7.423 5.718 1.00 0.00 H new ATOM 0 HA SER A 19 -2.940 9.551 4.599 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.264 8.616 7.483 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.309 9.975 6.925 1.00 0.00 H new ATOM 0 HG SER A 19 -4.386 10.634 7.732 1.00 0.00 H new ATOM 280 N CYS A 20 -1.361 7.660 4.099 1.00 0.00 N ATOM 281 CA CYS A 20 -0.230 6.763 3.917 1.00 0.00 C ATOM 282 C CYS A 20 1.077 7.539 4.038 1.00 0.00 C ATOM 283 O CYS A 20 1.374 8.395 3.203 1.00 0.00 O ATOM 284 CB CYS A 20 -0.309 6.069 2.554 1.00 0.00 C ATOM 285 SG CYS A 20 1.079 4.938 2.210 1.00 0.00 S ATOM 0 H CYS A 20 -1.624 8.184 3.264 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.262 6.000 4.695 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.242 5.509 2.498 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.346 6.829 1.773 1.00 0.00 H new ATOM 290 N PRO A 21 1.863 7.265 5.090 1.00 0.00 N ATOM 291 CA PRO A 21 3.140 7.939 5.325 1.00 0.00 C ATOM 292 C PRO A 21 4.193 7.502 4.314 1.00 0.00 C ATOM 293 O PRO A 21 4.815 6.454 4.467 1.00 0.00 O ATOM 294 CB PRO A 21 3.539 7.498 6.743 1.00 0.00 C ATOM 295 CG PRO A 21 2.350 6.784 7.302 1.00 0.00 C ATOM 296 CD PRO A 21 1.578 6.268 6.127 1.00 0.00 C ATOM 0 HA PRO A 21 3.059 9.021 5.222 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.411 6.844 6.718 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.803 8.357 7.359 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.658 5.967 7.954 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.739 7.458 7.903 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.908 5.272 5.832 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.511 6.201 6.341 1.00 0.00 H new ATOM 304 N THR A 22 4.426 8.335 3.307 1.00 0.00 N ATOM 305 CA THR A 22 5.269 7.966 2.176 1.00 0.00 C ATOM 306 C THR A 22 6.746 8.044 2.555 1.00 0.00 C ATOM 307 O THR A 22 7.625 7.634 1.791 1.00 0.00 O ATOM 308 CB THR A 22 4.983 8.884 0.960 1.00 0.00 C ATOM 309 OG1 THR A 22 5.719 8.448 -0.188 1.00 0.00 O ATOM 310 CG2 THR A 22 5.339 10.332 1.269 1.00 0.00 C ATOM 0 H THR A 22 4.040 9.277 3.251 1.00 0.00 H new ATOM 0 HA THR A 22 5.034 6.938 1.901 1.00 0.00 H new ATOM 0 HB THR A 22 3.916 8.822 0.748 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.574 8.064 0.098 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.128 10.952 0.398 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.746 10.680 2.115 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.398 10.402 1.516 1.00 0.00 H new ATOM 318 N ASP A 23 6.995 8.501 3.778 1.00 0.00 N ATOM 319 CA ASP A 23 8.346 8.686 4.292 1.00 0.00 C ATOM 320 C ASP A 23 8.956 7.355 4.706 1.00 0.00 C ATOM 321 O ASP A 23 10.110 7.291 5.125 1.00 0.00 O ATOM 322 CB ASP A 23 8.329 9.636 5.493 1.00 0.00 C ATOM 323 CG ASP A 23 7.356 9.189 6.570 1.00 0.00 C ATOM 324 OD1 ASP A 23 7.750 8.397 7.449 1.00 0.00 O ATOM 325 OD2 ASP A 23 6.189 9.630 6.539 1.00 0.00 O ATOM 0 H ASP A 23 6.263 8.754 4.442 1.00 0.00 H new ATOM 0 HA ASP A 23 8.954 9.117 3.496 1.00 0.00 H new ATOM 0 HB2 ASP A 23 9.331 9.700 5.916 1.00 0.00 H new ATOM 0 HB3 ASP A 23 8.060 10.637 5.157 1.00 0.00 H new ATOM 330 N ARG A 24 8.179 6.290 4.581 1.00 0.00 N ATOM 331 CA ARG A 24 8.668 4.952 4.871 1.00 0.00 C ATOM 332 C ARG A 24 9.191 4.294 3.601 1.00 0.00 C ATOM 333 O ARG A 24 9.297 3.071 3.518 1.00 0.00 O ATOM 334 CB ARG A 24 7.559 4.104 5.489 1.00 0.00 C ATOM 335 CG ARG A 24 7.004 4.693 6.766 1.00 0.00 C ATOM 336 CD ARG A 24 5.941 3.802 7.373 1.00 0.00 C ATOM 337 NE ARG A 24 5.255 4.471 8.469 1.00 0.00 N ATOM 338 CZ ARG A 24 4.589 3.846 9.433 1.00 0.00 C ATOM 339 NH1 ARG A 24 4.531 2.519 9.460 1.00 0.00 N ATOM 340 NH2 ARG A 24 3.989 4.556 10.376 1.00 0.00 N ATOM 0 H ARG A 24 7.205 6.327 4.280 1.00 0.00 H new ATOM 0 HA ARG A 24 9.487 5.028 5.586 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.751 3.991 4.767 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.945 3.105 5.694 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.812 4.837 7.483 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.582 5.677 6.561 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.219 3.520 6.607 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.398 2.881 7.735 1.00 0.00 H new ATOM 0 HE ARG A 24 5.288 5.490 8.498 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.000 1.973 8.737 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.018 2.046 10.204 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.041 5.575 10.358 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.475 4.084 11.120 1.00 0.00 H new ATOM 354 N GLY A 25 9.497 5.119 2.607 1.00 0.00 N ATOM 355 CA GLY A 25 10.070 4.628 1.369 1.00 0.00 C ATOM 356 C GLY A 25 9.079 3.862 0.518 1.00 0.00 C ATOM 357 O GLY A 25 9.479 2.946 -0.233 1.00 0.00 O ATOM 0 H GLY A 25 9.357 6.129 2.638 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.457 5.470 0.796 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.918 3.982 1.599 1.00 0.00 H new ATOM 361 N TYR A 26 7.789 4.237 0.621 1.00 0.00 N ATOM 362 CA TYR A 26 6.749 3.558 -0.145 1.00 0.00 C ATOM 363 C TYR A 26 6.862 3.906 -1.621 1.00 0.00 C ATOM 364 O TYR A 26 6.951 5.079 -1.984 1.00 0.00 O ATOM 365 CB TYR A 26 5.356 3.916 0.377 1.00 0.00 C ATOM 366 CG TYR A 26 5.047 3.337 1.739 1.00 0.00 C ATOM 367 CD1 TYR A 26 5.313 2.007 2.026 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.481 4.117 2.734 1.00 0.00 C ATOM 369 CE1 TYR A 26 5.027 1.471 3.267 1.00 0.00 C ATOM 370 CE2 TYR A 26 4.191 3.590 3.979 1.00 0.00 C ATOM 371 CZ TYR A 26 4.467 2.268 4.240 1.00 0.00 C ATOM 372 OH TYR A 26 4.187 1.744 5.480 1.00 0.00 O ATOM 0 H TYR A 26 7.455 4.994 1.218 1.00 0.00 H new ATOM 0 HA TYR A 26 6.892 2.484 -0.024 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.264 5.001 0.424 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.610 3.564 -0.335 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.752 1.378 1.265 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.262 5.155 2.534 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.242 0.433 3.473 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.750 4.213 4.743 1.00 0.00 H new ATOM 0 HH TYR A 26 4.823 1.027 5.683 1.00 0.00 H new ATOM 382 N THR A 27 6.852 2.882 -2.459 1.00 0.00 N ATOM 383 CA THR A 27 7.054 3.054 -3.887 1.00 0.00 C ATOM 384 C THR A 27 5.720 3.132 -4.621 1.00 0.00 C ATOM 385 O THR A 27 5.524 3.982 -5.494 1.00 0.00 O ATOM 386 CB THR A 27 7.884 1.886 -4.452 1.00 0.00 C ATOM 387 OG1 THR A 27 9.067 1.716 -3.658 1.00 0.00 O ATOM 388 CG2 THR A 27 8.275 2.128 -5.902 1.00 0.00 C ATOM 0 H THR A 27 6.705 1.915 -2.170 1.00 0.00 H new ATOM 0 HA THR A 27 7.592 3.989 -4.040 1.00 0.00 H new ATOM 0 HB THR A 27 7.272 0.985 -4.415 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.596 0.972 -4.014 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.860 1.283 -6.267 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.376 2.236 -6.508 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.870 3.038 -5.971 1.00 0.00 H new ATOM 396 N GLY A 28 4.805 2.246 -4.262 1.00 0.00 N ATOM 397 CA GLY A 28 3.517 2.215 -4.911 1.00 0.00 C ATOM 398 C GLY A 28 2.371 2.278 -3.923 1.00 0.00 C ATOM 399 O GLY A 28 2.570 2.149 -2.711 1.00 0.00 O ATOM 0 H GLY A 28 4.934 1.547 -3.531 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.442 3.053 -5.604 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.433 1.303 -5.503 1.00 0.00 H new ATOM 403 N SER A 29 1.174 2.497 -4.438 1.00 0.00 N ATOM 404 CA SER A 29 -0.025 2.538 -3.618 1.00 0.00 C ATOM 405 C SER A 29 -1.173 1.850 -4.347 1.00 0.00 C ATOM 406 O SER A 29 -1.609 2.298 -5.409 1.00 0.00 O ATOM 407 CB SER A 29 -0.378 3.986 -3.283 1.00 0.00 C ATOM 408 OG SER A 29 0.697 4.615 -2.602 1.00 0.00 O ATOM 0 H SER A 29 1.005 2.651 -5.432 1.00 0.00 H new ATOM 0 HA SER A 29 0.156 2.007 -2.684 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.606 4.532 -4.198 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.275 4.014 -2.664 1.00 0.00 H new ATOM 0 HG SER A 29 0.456 5.542 -2.396 1.00 0.00 H new ATOM 414 N CYS A 30 -1.641 0.753 -3.785 1.00 0.00 N ATOM 415 CA CYS A 30 -2.681 -0.051 -4.407 1.00 0.00 C ATOM 416 C CYS A 30 -3.922 -0.084 -3.525 1.00 0.00 C ATOM 417 O CYS A 30 -3.846 0.194 -2.327 1.00 0.00 O ATOM 418 CB CYS A 30 -2.163 -1.477 -4.630 1.00 0.00 C ATOM 419 SG CYS A 30 -0.549 -1.555 -5.477 1.00 0.00 S ATOM 0 H CYS A 30 -1.315 0.393 -2.888 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.946 0.393 -5.366 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.080 -1.978 -3.665 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.896 -2.032 -5.215 1.00 0.00 H new ATOM 424 N ARG A 31 -5.062 -0.414 -4.110 1.00 0.00 N ATOM 425 CA ARG A 31 -6.283 -0.570 -3.340 1.00 0.00 C ATOM 426 C ARG A 31 -6.416 -2.010 -2.871 1.00 0.00 C ATOM 427 O ARG A 31 -6.655 -2.920 -3.667 1.00 0.00 O ATOM 428 CB ARG A 31 -7.520 -0.165 -4.152 1.00 0.00 C ATOM 429 CG ARG A 31 -8.836 -0.497 -3.456 1.00 0.00 C ATOM 430 CD ARG A 31 -8.992 0.250 -2.139 1.00 0.00 C ATOM 431 NE ARG A 31 -9.824 -0.486 -1.182 1.00 0.00 N ATOM 432 CZ ARG A 31 -10.853 0.039 -0.520 1.00 0.00 C ATOM 433 NH1 ARG A 31 -11.238 1.286 -0.765 1.00 0.00 N ATOM 434 NH2 ARG A 31 -11.512 -0.690 0.377 1.00 0.00 N ATOM 0 H ARG A 31 -5.166 -0.578 -5.111 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.222 0.092 -2.476 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.482 0.906 -4.349 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.492 -0.668 -5.119 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.667 -0.246 -4.115 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.887 -1.570 -3.272 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.008 0.425 -1.704 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.436 1.228 -2.328 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.599 -1.466 -1.012 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.745 1.844 -1.462 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.027 1.686 -0.256 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.229 -1.653 0.559 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.300 -0.286 0.883 1.00 0.00 H new ATOM 448 N TYR A 32 -6.247 -2.208 -1.578 1.00 0.00 N ATOM 449 CA TYR A 32 -6.419 -3.514 -0.983 1.00 0.00 C ATOM 450 C TYR A 32 -7.840 -3.617 -0.456 1.00 0.00 C ATOM 451 O TYR A 32 -8.435 -2.596 -0.104 1.00 0.00 O ATOM 452 CB TYR A 32 -5.409 -3.720 0.152 1.00 0.00 C ATOM 453 CG TYR A 32 -5.193 -5.168 0.542 1.00 0.00 C ATOM 454 CD1 TYR A 32 -6.025 -5.805 1.454 1.00 0.00 C ATOM 455 CD2 TYR A 32 -4.143 -5.892 -0.002 1.00 0.00 C ATOM 456 CE1 TYR A 32 -5.813 -7.123 1.813 1.00 0.00 C ATOM 457 CE2 TYR A 32 -3.925 -7.210 0.348 1.00 0.00 C ATOM 458 CZ TYR A 32 -4.762 -7.821 1.255 1.00 0.00 C ATOM 459 OH TYR A 32 -4.538 -9.130 1.614 1.00 0.00 O ATOM 0 H TYR A 32 -5.989 -1.474 -0.918 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.245 -4.289 -1.729 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.453 -3.290 -0.146 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.748 -3.167 1.028 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.851 -5.262 1.890 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.483 -5.416 -0.713 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.466 -7.603 2.526 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.103 -7.759 -0.087 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.760 -9.474 1.128 1.00 0.00 H new ATOM 469 N PHE A 33 -8.384 -4.825 -0.419 1.00 0.00 N ATOM 470 CA PHE A 33 -9.764 -5.042 0.012 1.00 0.00 C ATOM 471 C PHE A 33 -10.101 -4.239 1.270 1.00 0.00 C ATOM 472 O PHE A 33 -11.100 -3.516 1.305 1.00 0.00 O ATOM 473 CB PHE A 33 -10.014 -6.533 0.266 1.00 0.00 C ATOM 474 CG PHE A 33 -9.803 -7.396 -0.947 1.00 0.00 C ATOM 475 CD1 PHE A 33 -10.727 -7.396 -1.980 1.00 0.00 C ATOM 476 CD2 PHE A 33 -8.680 -8.202 -1.056 1.00 0.00 C ATOM 477 CE1 PHE A 33 -10.536 -8.183 -3.099 1.00 0.00 C ATOM 478 CE2 PHE A 33 -8.483 -8.989 -2.175 1.00 0.00 C ATOM 479 CZ PHE A 33 -9.411 -8.980 -3.197 1.00 0.00 C ATOM 0 H PHE A 33 -7.890 -5.677 -0.683 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.414 -4.695 -0.791 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.352 -6.873 1.062 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -11.036 -6.666 0.622 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -11.607 -6.773 -1.909 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.952 -8.215 -0.258 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.265 -8.176 -3.896 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.603 -9.611 -2.250 1.00 0.00 H new ATOM 0 HZ PHE A 33 -9.258 -9.595 -4.072 1.00 0.00 H new ATOM 489 N LEU A 34 -9.237 -4.326 2.279 1.00 0.00 N ATOM 490 CA LEU A 34 -9.526 -3.729 3.576 1.00 0.00 C ATOM 491 C LEU A 34 -8.908 -2.336 3.751 1.00 0.00 C ATOM 492 O LEU A 34 -9.024 -1.747 4.826 1.00 0.00 O ATOM 493 CB LEU A 34 -9.052 -4.643 4.716 1.00 0.00 C ATOM 494 CG LEU A 34 -9.755 -6.003 4.836 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.265 -5.852 4.713 1.00 0.00 C ATOM 496 CD2 LEU A 34 -9.216 -6.991 3.812 1.00 0.00 C ATOM 0 H LEU A 34 -8.337 -4.802 2.222 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.609 -3.614 3.617 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.984 -4.820 4.591 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.178 -4.109 5.658 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.541 -6.403 5.827 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.737 -6.831 4.802 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.631 -5.199 5.506 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.509 -5.418 3.744 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.732 -7.945 3.920 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.382 -6.601 2.808 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.148 -7.136 3.973 1.00 0.00 H new ATOM 508 N GLY A 35 -8.252 -1.798 2.724 1.00 0.00 N ATOM 509 CA GLY A 35 -7.714 -0.455 2.861 1.00 0.00 C ATOM 510 C GLY A 35 -6.637 -0.103 1.855 1.00 0.00 C ATOM 511 O GLY A 35 -6.549 -0.695 0.782 1.00 0.00 O ATOM 0 H GLY A 35 -8.087 -2.252 1.826 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.530 0.261 2.766 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.306 -0.342 3.865 1.00 0.00 H new ATOM 515 N THR A 36 -5.809 0.865 2.224 1.00 0.00 N ATOM 516 CA THR A 36 -4.801 1.415 1.330 1.00 0.00 C ATOM 517 C THR A 36 -3.510 0.608 1.399 1.00 0.00 C ATOM 518 O THR A 36 -2.874 0.525 2.447 1.00 0.00 O ATOM 519 CB THR A 36 -4.502 2.881 1.695 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.731 3.582 1.941 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.735 3.576 0.579 1.00 0.00 C ATOM 0 H THR A 36 -5.818 1.290 3.151 1.00 0.00 H new ATOM 0 HA THR A 36 -5.196 1.365 0.315 1.00 0.00 H new ATOM 0 HB THR A 36 -3.887 2.889 2.595 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.646 4.115 2.759 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.537 4.610 0.863 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.791 3.059 0.410 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.328 3.558 -0.336 1.00 0.00 H new ATOM 529 N CYS A 37 -3.127 0.019 0.283 1.00 0.00 N ATOM 530 CA CYS A 37 -1.928 -0.795 0.222 1.00 0.00 C ATOM 531 C CYS A 37 -0.714 0.056 -0.134 1.00 0.00 C ATOM 532 O CYS A 37 -0.584 0.533 -1.261 1.00 0.00 O ATOM 533 CB CYS A 37 -2.117 -1.918 -0.799 1.00 0.00 C ATOM 534 SG CYS A 37 -0.606 -2.858 -1.171 1.00 0.00 S ATOM 0 H CYS A 37 -3.633 0.090 -0.600 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.752 -1.235 1.204 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.876 -2.606 -0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.501 -1.490 -1.725 1.00 0.00 H new ATOM 539 N CYS A 38 0.162 0.255 0.835 1.00 0.00 N ATOM 540 CA CYS A 38 1.376 1.026 0.623 1.00 0.00 C ATOM 541 C CYS A 38 2.563 0.083 0.454 1.00 0.00 C ATOM 542 O CYS A 38 3.014 -0.547 1.417 1.00 0.00 O ATOM 543 CB CYS A 38 1.599 1.977 1.801 1.00 0.00 C ATOM 544 SG CYS A 38 0.205 3.108 2.113 1.00 0.00 S ATOM 0 H CYS A 38 0.055 -0.109 1.782 1.00 0.00 H new ATOM 0 HA CYS A 38 1.276 1.621 -0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.785 1.389 2.700 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.497 2.566 1.614 1.00 0.00 H new ATOM 549 N THR A 39 3.064 -0.024 -0.768 1.00 0.00 N ATOM 550 CA THR A 39 4.088 -1.007 -1.076 1.00 0.00 C ATOM 551 C THR A 39 5.440 -0.386 -1.434 1.00 0.00 C ATOM 552 O THR A 39 5.576 0.311 -2.439 1.00 0.00 O ATOM 553 CB THR A 39 3.633 -1.919 -2.229 1.00 0.00 C ATOM 554 OG1 THR A 39 2.898 -1.155 -3.196 1.00 0.00 O ATOM 555 CG2 THR A 39 2.772 -3.063 -1.715 1.00 0.00 C ATOM 0 H THR A 39 2.779 0.555 -1.558 1.00 0.00 H new ATOM 0 HA THR A 39 4.227 -1.587 -0.163 1.00 0.00 H new ATOM 0 HB THR A 39 4.521 -2.342 -2.698 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.186 -1.709 -3.578 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.465 -3.691 -2.551 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.345 -3.659 -1.005 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.888 -2.660 -1.220 1.00 0.00 H new ATOM 563 N PRO A 40 6.453 -0.597 -0.583 1.00 0.00 N ATOM 564 CA PRO A 40 7.839 -0.376 -0.939 1.00 0.00 C ATOM 565 C PRO A 40 8.480 -1.667 -1.471 1.00 0.00 C ATOM 566 O PRO A 40 8.182 -2.098 -2.585 1.00 0.00 O ATOM 567 CB PRO A 40 8.455 0.063 0.387 1.00 0.00 C ATOM 568 CG PRO A 40 7.642 -0.621 1.443 1.00 0.00 C ATOM 569 CD PRO A 40 6.323 -1.015 0.817 1.00 0.00 C ATOM 0 HA PRO A 40 7.980 0.355 -1.735 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.504 -0.226 0.449 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.416 1.146 0.500 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.165 -1.500 1.820 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.480 0.043 2.292 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.148 -2.088 0.898 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.485 -0.517 1.306 1.00 0.00 H new ATOM 577 N ALA A 41 9.322 -2.302 -0.661 1.00 0.00 N ATOM 578 CA ALA A 41 9.922 -3.578 -1.020 1.00 0.00 C ATOM 579 C ALA A 41 10.423 -4.287 0.230 1.00 0.00 C ATOM 580 O ALA A 41 11.604 -4.615 0.342 1.00 0.00 O ATOM 581 CB ALA A 41 11.057 -3.379 -2.015 1.00 0.00 C ATOM 0 H ALA A 41 9.604 -1.949 0.253 1.00 0.00 H new ATOM 0 HA ALA A 41 9.163 -4.199 -1.495 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.491 -4.346 -2.270 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.671 -2.906 -2.918 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.823 -2.743 -1.571 1.00 0.00 H new ATOM 587 N ASP A 42 9.521 -4.506 1.176 1.00 0.00 N ATOM 588 CA ASP A 42 9.884 -5.106 2.452 1.00 0.00 C ATOM 589 C ASP A 42 9.588 -6.600 2.448 1.00 0.00 C ATOM 590 O ASP A 42 10.511 -7.383 2.143 1.00 0.00 O ATOM 591 CB ASP A 42 9.144 -4.412 3.601 1.00 0.00 C ATOM 592 CG ASP A 42 9.596 -4.901 4.963 1.00 0.00 C ATOM 593 OD1 ASP A 42 10.750 -4.617 5.349 1.00 0.00 O ATOM 594 OD2 ASP A 42 8.804 -5.565 5.662 1.00 0.00 O ATOM 595 OXT ASP A 42 8.434 -6.989 2.724 1.00 0.00 O ATOM 0 H ASP A 42 8.531 -4.277 1.084 1.00 0.00 H new ATOM 0 HA ASP A 42 10.955 -4.972 2.602 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.303 -3.336 3.534 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.073 -4.583 3.494 1.00 0.00 H new TER 600 ASP A 42