USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 276 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 6 SER OG : rot 43:sc= 0.804 USER MOD Set 1.2: A 39 ASN : amide:sc= 0.445 K(o=1.2,f=-4.9!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.445 K(o=-0.45,f=-1.1) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 152:sc= 0.689 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -1.04 F(o=-2.1!,f=-1) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.624 USER MOD Single : A 28 LYS NZ :NH3+ 132:sc= 0.509 (180deg=-1.09) USER MOD Single : A 31 HIS : no HD1:sc= -1.15 K(o=-1.1,f=-2.4!) USER MOD Single : A 37 ASN : amide:sc= -0.0461 X(o=-0.046,f=-0.046) USER MOD Single : A 44 THR OG1 : rot 15:sc= -1.47! USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 2 2.799 -0.502 -2.673 1.00 0.00 N ATOM 16 CA LYS A 2 3.330 -1.909 -2.707 1.00 0.00 C ATOM 17 C LYS A 2 4.858 -1.881 -2.942 1.00 0.00 C ATOM 18 O LYS A 2 5.306 -1.306 -3.915 1.00 0.00 O ATOM 19 CB LYS A 2 2.630 -2.624 -3.858 1.00 0.00 C ATOM 20 CG LYS A 2 2.640 -4.166 -3.791 1.00 0.00 C ATOM 21 CD LYS A 2 1.573 -4.669 -2.797 1.00 0.00 C ATOM 22 CE LYS A 2 1.096 -6.060 -3.292 1.00 0.00 C ATOM 23 NZ LYS A 2 0.074 -6.631 -2.360 1.00 0.00 N ATOM 0 HA LYS A 2 3.142 -2.425 -1.765 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.594 -2.287 -3.895 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.099 -2.316 -4.792 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.448 -4.580 -4.781 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.626 -4.516 -3.484 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.989 -4.741 -1.792 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.736 -3.972 -2.747 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.673 -5.970 -4.293 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.947 -6.737 -3.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.232 -7.562 -2.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.489 -6.736 -1.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.746 -5.993 -2.311 1.00 0.00 H new ATOM 37 N LEU A 3 5.623 -2.493 -2.075 1.00 0.00 N ATOM 38 CA LEU A 3 7.119 -2.512 -2.237 1.00 0.00 C ATOM 39 C LEU A 3 7.491 -3.608 -3.255 1.00 0.00 C ATOM 40 O LEU A 3 7.230 -4.773 -3.016 1.00 0.00 O ATOM 41 CB LEU A 3 7.739 -2.815 -0.854 1.00 0.00 C ATOM 42 CG LEU A 3 9.285 -2.998 -0.903 1.00 0.00 C ATOM 43 CD1 LEU A 3 9.979 -1.681 -1.151 1.00 0.00 C ATOM 44 CD2 LEU A 3 9.736 -3.577 0.416 1.00 0.00 C ATOM 0 H LEU A 3 5.277 -2.987 -1.252 1.00 0.00 H new ATOM 0 HA LEU A 3 7.495 -1.556 -2.602 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.497 -2.003 -0.168 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.285 -3.720 -0.449 1.00 0.00 H new ATOM 0 HG LEU A 3 9.544 -3.669 -1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.057 -1.838 -1.180 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.646 -1.268 -2.103 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.735 -0.985 -0.349 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.817 -3.713 0.403 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.466 -2.896 1.223 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.251 -4.540 0.576 1.00 0.00 H new ATOM 56 N ILE A 4 8.086 -3.223 -4.352 1.00 0.00 N ATOM 57 CA ILE A 4 8.468 -4.247 -5.379 1.00 0.00 C ATOM 58 C ILE A 4 9.994 -4.279 -5.595 1.00 0.00 C ATOM 59 O ILE A 4 10.475 -5.047 -6.407 1.00 0.00 O ATOM 60 CB ILE A 4 7.694 -3.914 -6.705 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.165 -2.573 -7.309 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.200 -3.878 -6.461 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.043 -2.882 -8.495 1.00 0.00 C ATOM 0 H ILE A 4 8.323 -2.258 -4.584 1.00 0.00 H new ATOM 0 HA ILE A 4 8.191 -5.244 -5.037 1.00 0.00 H new ATOM 0 HB ILE A 4 7.914 -4.706 -7.420 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.309 -1.971 -7.614 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.715 -1.993 -6.568 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.685 -3.646 -7.393 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.868 -4.849 -6.095 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.971 -3.113 -5.719 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.391 -1.951 -8.943 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.901 -3.471 -8.169 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.473 -3.448 -9.232 1.00 0.00 H new ATOM 75 N GLY A 5 10.732 -3.471 -4.869 1.00 0.00 N ATOM 76 CA GLY A 5 12.223 -3.471 -5.046 1.00 0.00 C ATOM 77 C GLY A 5 12.839 -2.340 -4.226 1.00 0.00 C ATOM 78 O GLY A 5 12.138 -1.618 -3.542 1.00 0.00 O ATOM 0 H GLY A 5 10.374 -2.820 -4.171 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.636 -4.429 -4.730 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.474 -3.348 -6.100 1.00 0.00 H new ATOM 82 N SER A 6 14.129 -2.192 -4.316 1.00 0.00 N ATOM 83 CA SER A 6 14.826 -1.115 -3.534 1.00 0.00 C ATOM 84 C SER A 6 15.166 0.061 -4.460 1.00 0.00 C ATOM 85 O SER A 6 14.627 0.179 -5.539 1.00 0.00 O ATOM 86 CB SER A 6 16.130 -1.690 -2.932 1.00 0.00 C ATOM 87 OG SER A 6 16.585 -0.729 -1.990 1.00 0.00 O ATOM 0 H SER A 6 14.739 -2.768 -4.896 1.00 0.00 H new ATOM 0 HA SER A 6 14.173 -0.764 -2.735 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.947 -2.651 -2.451 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.876 -1.859 -3.708 1.00 0.00 H new ATOM 0 HG SER A 6 15.824 -0.394 -1.471 1.00 0.00 H new ATOM 93 N CYS A 7 16.038 0.921 -4.013 1.00 0.00 N ATOM 94 CA CYS A 7 16.443 2.089 -4.857 1.00 0.00 C ATOM 95 C CYS A 7 17.888 2.503 -4.498 1.00 0.00 C ATOM 96 O CYS A 7 18.261 3.650 -4.583 1.00 0.00 O ATOM 97 CB CYS A 7 15.455 3.249 -4.621 1.00 0.00 C ATOM 98 SG CYS A 7 15.533 4.616 -5.808 1.00 0.00 S ATOM 0 H CYS A 7 16.490 0.869 -3.100 1.00 0.00 H new ATOM 0 HA CYS A 7 16.417 1.822 -5.913 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.443 2.845 -4.629 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.630 3.651 -3.623 1.00 0.00 H new ATOM 103 N VAL A 8 18.676 1.536 -4.116 1.00 0.00 N ATOM 104 CA VAL A 8 20.100 1.790 -3.730 1.00 0.00 C ATOM 105 C VAL A 8 21.068 1.077 -4.686 1.00 0.00 C ATOM 106 O VAL A 8 21.341 -0.097 -4.513 1.00 0.00 O ATOM 107 CB VAL A 8 20.304 1.271 -2.271 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.712 1.511 -1.779 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.323 1.939 -1.339 1.00 0.00 C ATOM 0 H VAL A 8 18.390 0.559 -4.053 1.00 0.00 H new ATOM 0 HA VAL A 8 20.310 2.858 -3.790 1.00 0.00 H new ATOM 0 HB VAL A 8 20.130 0.195 -2.282 1.00 0.00 H new ATOM 0 HG11 VAL A 8 21.811 1.135 -0.761 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.418 0.991 -2.427 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.925 2.580 -1.794 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.475 1.569 -0.325 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.479 3.018 -1.359 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.306 1.713 -1.659 1.00 0.00 H new ATOM 119 N TRP A 9 21.540 1.777 -5.676 1.00 0.00 N ATOM 120 CA TRP A 9 22.510 1.173 -6.661 1.00 0.00 C ATOM 121 C TRP A 9 23.603 0.346 -5.936 1.00 0.00 C ATOM 122 O TRP A 9 24.602 0.886 -5.504 1.00 0.00 O ATOM 123 CB TRP A 9 23.189 2.300 -7.481 1.00 0.00 C ATOM 124 CG TRP A 9 22.583 2.326 -8.885 1.00 0.00 C ATOM 125 CD1 TRP A 9 21.476 3.012 -9.281 1.00 0.00 C ATOM 126 CD2 TRP A 9 23.079 1.640 -9.933 1.00 0.00 C ATOM 127 NE1 TRP A 9 21.378 2.690 -10.558 1.00 0.00 N ATOM 128 CE2 TRP A 9 22.293 1.869 -11.052 1.00 0.00 C ATOM 129 CE3 TRP A 9 24.188 0.798 -10.015 1.00 0.00 C ATOM 130 CZ2 TRP A 9 22.609 1.257 -12.259 1.00 0.00 C ATOM 131 CZ3 TRP A 9 24.507 0.184 -11.221 1.00 0.00 C ATOM 132 CH2 TRP A 9 23.716 0.414 -12.343 1.00 0.00 C ATOM 0 H TRP A 9 21.300 2.752 -5.856 1.00 0.00 H new ATOM 0 HA TRP A 9 21.952 0.510 -7.322 1.00 0.00 H new ATOM 0 HB2 TRP A 9 23.044 3.262 -6.990 1.00 0.00 H new ATOM 0 HB3 TRP A 9 24.264 2.129 -7.538 1.00 0.00 H new ATOM 0 HD1 TRP A 9 20.837 3.658 -8.697 1.00 0.00 H new ATOM 0 HE1 TRP A 9 20.627 3.059 -11.141 1.00 0.00 H new ATOM 0 HE3 TRP A 9 24.799 0.623 -9.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 21.997 1.434 -13.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 25.365 -0.469 -11.287 1.00 0.00 H new ATOM 0 HH2 TRP A 9 23.961 -0.062 -13.281 1.00 0.00 H new ATOM 143 N GLY A 10 23.399 -0.939 -5.819 1.00 0.00 N ATOM 144 CA GLY A 10 24.406 -1.804 -5.128 1.00 0.00 C ATOM 145 C GLY A 10 23.706 -2.977 -4.440 1.00 0.00 C ATOM 146 O GLY A 10 24.313 -4.006 -4.217 1.00 0.00 O ATOM 0 H GLY A 10 22.578 -1.430 -6.172 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.133 -2.177 -5.849 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.958 -1.218 -4.393 1.00 0.00 H new ATOM 150 N ALA A 11 22.450 -2.813 -4.114 1.00 0.00 N ATOM 151 CA ALA A 11 21.713 -3.931 -3.438 1.00 0.00 C ATOM 152 C ALA A 11 21.198 -4.916 -4.501 1.00 0.00 C ATOM 153 O ALA A 11 20.985 -4.553 -5.642 1.00 0.00 O ATOM 154 CB ALA A 11 20.557 -3.335 -2.673 1.00 0.00 C ATOM 0 H ALA A 11 21.906 -1.967 -4.282 1.00 0.00 H new ATOM 0 HA ALA A 11 22.370 -4.469 -2.754 1.00 0.00 H new ATOM 0 HB1 ALA A 11 20.004 -4.129 -2.172 1.00 0.00 H new ATOM 0 HB2 ALA A 11 20.936 -2.632 -1.931 1.00 0.00 H new ATOM 0 HB3 ALA A 11 19.895 -2.812 -3.363 1.00 0.00 H new ATOM 160 N VAL A 12 20.971 -6.141 -4.115 1.00 0.00 N ATOM 161 CA VAL A 12 20.480 -7.155 -5.100 1.00 0.00 C ATOM 162 C VAL A 12 18.948 -7.092 -5.276 1.00 0.00 C ATOM 163 O VAL A 12 18.267 -8.094 -5.290 1.00 0.00 O ATOM 164 CB VAL A 12 21.006 -8.527 -4.558 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.373 -8.880 -3.231 1.00 0.00 C ATOM 166 CG2 VAL A 12 20.833 -9.649 -5.554 1.00 0.00 C ATOM 0 H VAL A 12 21.103 -6.486 -3.164 1.00 0.00 H new ATOM 0 HA VAL A 12 20.852 -6.976 -6.109 1.00 0.00 H new ATOM 0 HB VAL A 12 22.077 -8.403 -4.400 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.762 -9.838 -2.886 1.00 0.00 H new ATOM 0 HG12 VAL A 12 20.608 -8.108 -2.499 1.00 0.00 H new ATOM 0 HG13 VAL A 12 19.292 -8.949 -3.351 1.00 0.00 H new ATOM 0 HG21 VAL A 12 21.214 -10.577 -5.127 1.00 0.00 H new ATOM 0 HG22 VAL A 12 19.775 -9.766 -5.790 1.00 0.00 H new ATOM 0 HG23 VAL A 12 21.385 -9.415 -6.465 1.00 0.00 H new ATOM 176 N ASN A 13 18.441 -5.894 -5.389 1.00 0.00 N ATOM 177 CA ASN A 13 16.961 -5.712 -5.576 1.00 0.00 C ATOM 178 C ASN A 13 16.610 -4.343 -6.157 1.00 0.00 C ATOM 179 O ASN A 13 15.483 -3.908 -6.026 1.00 0.00 O ATOM 180 CB ASN A 13 16.209 -5.882 -4.216 1.00 0.00 C ATOM 181 CG ASN A 13 15.737 -7.332 -4.041 1.00 0.00 C ATOM 182 OD1 ASN A 13 15.276 -7.970 -4.961 1.00 0.00 O ATOM 183 ND2 ASN A 13 15.806 -7.922 -2.891 1.00 0.00 N ATOM 0 H ASN A 13 18.982 -5.030 -5.361 1.00 0.00 H new ATOM 0 HA ASN A 13 16.645 -6.479 -6.283 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.867 -5.606 -3.392 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.353 -5.208 -4.180 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.480 -8.883 -2.790 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.187 -7.426 -2.085 1.00 0.00 H new ATOM 190 N TYR A 14 17.549 -3.669 -6.775 1.00 0.00 N ATOM 191 CA TYR A 14 17.234 -2.318 -7.355 1.00 0.00 C ATOM 192 C TYR A 14 16.447 -2.506 -8.660 1.00 0.00 C ATOM 193 O TYR A 14 16.679 -3.455 -9.381 1.00 0.00 O ATOM 194 CB TYR A 14 18.545 -1.557 -7.669 1.00 0.00 C ATOM 195 CG TYR A 14 18.250 -0.158 -8.260 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.089 0.936 -7.437 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.121 0.026 -9.624 1.00 0.00 C ATOM 198 CE1 TYR A 14 17.800 2.189 -7.946 1.00 0.00 C ATOM 199 CE2 TYR A 14 17.832 1.279 -10.138 1.00 0.00 C ATOM 200 CZ TYR A 14 17.669 2.364 -9.307 1.00 0.00 C ATOM 201 OH TYR A 14 17.367 3.603 -9.832 1.00 0.00 O ATOM 0 H TYR A 14 18.509 -3.987 -6.904 1.00 0.00 H new ATOM 0 HA TYR A 14 16.647 -1.747 -6.635 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.136 -1.453 -6.759 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.144 -2.134 -8.374 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.191 0.812 -6.369 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.246 -0.813 -10.293 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.677 3.029 -7.278 1.00 0.00 H new ATOM 0 HE2 TYR A 14 17.733 1.407 -11.206 1.00 0.00 H new ATOM 0 HH TYR A 14 17.314 3.541 -10.809 1.00 0.00 H new ATOM 211 N THR A 15 15.552 -1.609 -8.944 1.00 0.00 N ATOM 212 CA THR A 15 14.734 -1.690 -10.179 1.00 0.00 C ATOM 213 C THR A 15 15.197 -0.638 -11.198 1.00 0.00 C ATOM 214 O THR A 15 15.103 0.543 -10.940 1.00 0.00 O ATOM 215 CB THR A 15 13.270 -1.447 -9.781 1.00 0.00 C ATOM 216 OG1 THR A 15 13.320 -0.439 -8.777 1.00 0.00 O ATOM 217 CG2 THR A 15 12.663 -2.622 -9.060 1.00 0.00 C ATOM 0 H THR A 15 15.348 -0.801 -8.355 1.00 0.00 H new ATOM 0 HA THR A 15 14.843 -2.669 -10.646 1.00 0.00 H new ATOM 0 HB THR A 15 12.700 -1.223 -10.682 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.488 0.079 -8.791 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.628 -2.396 -8.802 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.693 -3.500 -9.705 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.228 -2.822 -8.150 1.00 0.00 H new ATOM 225 N SER A 16 15.683 -1.074 -12.335 1.00 0.00 N ATOM 226 CA SER A 16 16.150 -0.108 -13.395 1.00 0.00 C ATOM 227 C SER A 16 14.983 0.842 -13.730 1.00 0.00 C ATOM 228 O SER A 16 15.168 2.013 -13.990 1.00 0.00 O ATOM 229 CB SER A 16 16.571 -0.906 -14.647 1.00 0.00 C ATOM 230 OG SER A 16 17.195 0.052 -15.493 1.00 0.00 O ATOM 0 H SER A 16 15.779 -2.059 -12.581 1.00 0.00 H new ATOM 0 HA SER A 16 17.003 0.474 -13.045 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.257 -1.713 -14.390 1.00 0.00 H new ATOM 0 HB3 SER A 16 15.709 -1.363 -15.134 1.00 0.00 H new ATOM 0 HG SER A 16 17.494 -0.385 -16.318 1.00 0.00 H new ATOM 236 N ASP A 17 13.796 0.295 -13.737 1.00 0.00 N ATOM 237 CA ASP A 17 12.609 1.140 -14.034 1.00 0.00 C ATOM 238 C ASP A 17 11.502 0.795 -13.031 1.00 0.00 C ATOM 239 O ASP A 17 10.731 -0.123 -13.204 1.00 0.00 O ATOM 240 CB ASP A 17 12.135 0.912 -15.478 1.00 0.00 C ATOM 241 CG ASP A 17 11.138 2.039 -15.855 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.508 2.603 -14.965 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.055 2.275 -17.045 1.00 0.00 O ATOM 0 H ASP A 17 13.601 -0.689 -13.552 1.00 0.00 H new ATOM 0 HA ASP A 17 12.869 2.194 -13.938 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.985 0.915 -16.160 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.656 -0.063 -15.570 1.00 0.00 H new ATOM 248 N CYS A 18 11.467 1.546 -11.969 1.00 0.00 N ATOM 249 CA CYS A 18 10.456 1.352 -10.895 1.00 0.00 C ATOM 250 C CYS A 18 9.035 1.202 -11.471 1.00 0.00 C ATOM 251 O CYS A 18 8.376 0.200 -11.280 1.00 0.00 O ATOM 252 CB CYS A 18 10.567 2.544 -9.992 1.00 0.00 C ATOM 253 SG CYS A 18 10.049 2.335 -8.277 1.00 0.00 S ATOM 0 H CYS A 18 12.119 2.311 -11.796 1.00 0.00 H new ATOM 0 HA CYS A 18 10.644 0.430 -10.345 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.607 2.872 -9.993 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.978 3.352 -10.426 1.00 0.00 H new ATOM 258 N ASN A 19 8.594 2.205 -12.189 1.00 0.00 N ATOM 259 CA ASN A 19 7.221 2.141 -12.780 1.00 0.00 C ATOM 260 C ASN A 19 7.194 1.113 -13.920 1.00 0.00 C ATOM 261 O ASN A 19 6.221 0.408 -14.076 1.00 0.00 O ATOM 262 CB ASN A 19 6.833 3.541 -13.305 1.00 0.00 C ATOM 263 CG ASN A 19 5.361 3.596 -13.748 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.615 2.527 -13.784 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.845 4.642 -14.077 1.00 0.00 N flip ATOM 0 H ASN A 19 9.118 3.057 -12.390 1.00 0.00 H new ATOM 0 HA ASN A 19 6.503 1.832 -12.020 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.006 4.283 -12.525 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.476 3.805 -14.145 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.389 5.505 -14.065 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.867 4.660 -14.366 1.00 0.00 H new ATOM 272 N GLY A 20 8.237 1.043 -14.696 1.00 0.00 N ATOM 273 CA GLY A 20 8.302 0.066 -15.834 1.00 0.00 C ATOM 274 C GLY A 20 8.010 -1.326 -15.263 1.00 0.00 C ATOM 275 O GLY A 20 7.157 -2.059 -15.728 1.00 0.00 O ATOM 0 H GLY A 20 9.066 1.629 -14.594 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.575 0.325 -16.604 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.285 0.089 -16.304 1.00 0.00 H new ATOM 279 N GLU A 21 8.734 -1.679 -14.238 1.00 0.00 N ATOM 280 CA GLU A 21 8.547 -3.006 -13.572 1.00 0.00 C ATOM 281 C GLU A 21 7.117 -3.056 -13.027 1.00 0.00 C ATOM 282 O GLU A 21 6.380 -3.983 -13.278 1.00 0.00 O ATOM 283 CB GLU A 21 9.558 -3.147 -12.402 1.00 0.00 C ATOM 284 CG GLU A 21 9.432 -4.540 -11.660 1.00 0.00 C ATOM 285 CD GLU A 21 9.607 -5.730 -12.618 1.00 0.00 C ATOM 286 OE1 GLU A 21 10.579 -5.706 -13.346 1.00 0.00 O ATOM 287 OE2 GLU A 21 8.783 -6.631 -12.607 1.00 0.00 O ATOM 0 H GLU A 21 9.461 -1.096 -13.824 1.00 0.00 H new ATOM 0 HA GLU A 21 8.715 -3.818 -14.279 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.572 -3.033 -12.786 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.396 -2.341 -11.686 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.182 -4.598 -10.871 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.457 -4.605 -11.178 1.00 0.00 H new ATOM 294 N CYS A 22 6.764 -2.045 -12.281 1.00 0.00 N ATOM 295 CA CYS A 22 5.393 -1.945 -11.673 1.00 0.00 C ATOM 296 C CYS A 22 4.319 -2.298 -12.728 1.00 0.00 C ATOM 297 O CYS A 22 3.462 -3.138 -12.525 1.00 0.00 O ATOM 298 CB CYS A 22 5.232 -0.514 -11.156 1.00 0.00 C ATOM 299 SG CYS A 22 4.019 -0.258 -9.842 1.00 0.00 S ATOM 0 H CYS A 22 7.379 -1.262 -12.059 1.00 0.00 H new ATOM 0 HA CYS A 22 5.270 -2.649 -10.850 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.202 -0.171 -10.795 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.962 0.124 -11.998 1.00 0.00 H new ATOM 304 N LYS A 23 4.396 -1.638 -13.851 1.00 0.00 N ATOM 305 CA LYS A 23 3.427 -1.875 -14.975 1.00 0.00 C ATOM 306 C LYS A 23 3.537 -3.356 -15.341 1.00 0.00 C ATOM 307 O LYS A 23 2.549 -4.044 -15.496 1.00 0.00 O ATOM 308 CB LYS A 23 3.819 -0.985 -16.187 1.00 0.00 C ATOM 309 CG LYS A 23 2.670 -0.920 -17.230 1.00 0.00 C ATOM 310 CD LYS A 23 1.527 -0.041 -16.662 1.00 0.00 C ATOM 311 CE LYS A 23 0.341 -0.021 -17.636 1.00 0.00 C ATOM 312 NZ LYS A 23 -0.672 0.975 -17.158 1.00 0.00 N ATOM 0 H LYS A 23 5.102 -0.929 -14.047 1.00 0.00 H new ATOM 0 HA LYS A 23 2.406 -1.624 -14.689 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.057 0.021 -15.841 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.719 -1.382 -16.657 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.036 -0.503 -18.168 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.302 -1.922 -17.449 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.206 -0.428 -15.695 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.887 0.974 -16.495 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.682 0.241 -18.638 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.108 -1.012 -17.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.478 0.993 -17.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.004 0.705 -16.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.238 1.919 -17.117 1.00 0.00 H new ATOM 326 N ARG A 24 4.751 -3.809 -15.483 1.00 0.00 N ATOM 327 CA ARG A 24 5.029 -5.233 -15.818 1.00 0.00 C ATOM 328 C ARG A 24 4.362 -6.123 -14.738 1.00 0.00 C ATOM 329 O ARG A 24 4.017 -7.263 -14.977 1.00 0.00 O ATOM 330 CB ARG A 24 6.545 -5.391 -15.789 1.00 0.00 C ATOM 331 CG ARG A 24 7.077 -6.234 -16.918 1.00 0.00 C ATOM 332 CD ARG A 24 8.612 -6.309 -16.738 1.00 0.00 C ATOM 333 NE ARG A 24 8.907 -6.915 -15.391 1.00 0.00 N ATOM 334 CZ ARG A 24 9.506 -8.058 -15.301 1.00 0.00 C ATOM 335 NH1 ARG A 24 8.982 -9.063 -15.935 1.00 0.00 N ATOM 336 NH2 ARG A 24 10.584 -8.126 -14.592 1.00 0.00 N ATOM 0 H ARG A 24 5.586 -3.233 -15.377 1.00 0.00 H new ATOM 0 HA ARG A 24 4.638 -5.522 -16.793 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.007 -4.405 -15.832 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.839 -5.840 -14.840 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.636 -7.231 -16.896 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.822 -5.794 -17.882 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.057 -6.911 -17.530 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.051 -5.314 -16.810 1.00 0.00 H new ATOM 0 HE ARG A 24 8.632 -6.420 -14.543 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.129 -8.934 -16.479 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.424 -9.981 -15.889 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.939 -7.293 -14.123 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.080 -9.013 -14.501 1.00 0.00 H new ATOM 350 N ARG A 25 4.200 -5.580 -13.556 1.00 0.00 N ATOM 351 CA ARG A 25 3.569 -6.371 -12.450 1.00 0.00 C ATOM 352 C ARG A 25 2.057 -6.206 -12.443 1.00 0.00 C ATOM 353 O ARG A 25 1.392 -6.617 -11.511 1.00 0.00 O ATOM 354 CB ARG A 25 4.103 -5.919 -11.063 1.00 0.00 C ATOM 355 CG ARG A 25 5.588 -5.565 -11.166 1.00 0.00 C ATOM 356 CD ARG A 25 6.364 -5.912 -9.906 1.00 0.00 C ATOM 357 NE ARG A 25 7.256 -7.050 -10.281 1.00 0.00 N ATOM 358 CZ ARG A 25 7.252 -8.135 -9.587 1.00 0.00 C ATOM 359 NH1 ARG A 25 7.699 -8.045 -8.369 1.00 0.00 N ATOM 360 NH2 ARG A 25 6.807 -9.217 -10.155 1.00 0.00 N ATOM 0 H ARG A 25 4.475 -4.629 -13.309 1.00 0.00 H new ATOM 0 HA ARG A 25 3.827 -7.415 -12.630 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.538 -5.056 -10.710 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.960 -6.715 -10.332 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.025 -6.093 -12.014 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.690 -4.499 -11.368 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.945 -5.058 -9.556 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.691 -6.193 -9.096 1.00 0.00 H new ATOM 0 HE ARG A 25 7.871 -6.967 -11.090 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.028 -7.148 -8.012 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.720 -8.871 -7.771 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.476 -9.188 -11.119 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.789 -10.095 -9.636 1.00 0.00 H new ATOM 374 N GLY A 26 1.528 -5.604 -13.472 1.00 0.00 N ATOM 375 CA GLY A 26 0.051 -5.408 -13.535 1.00 0.00 C ATOM 376 C GLY A 26 -0.370 -4.333 -12.534 1.00 0.00 C ATOM 377 O GLY A 26 -1.546 -4.191 -12.265 1.00 0.00 O ATOM 0 H GLY A 26 2.051 -5.241 -14.269 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.244 -5.115 -14.543 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.460 -6.345 -13.313 1.00 0.00 H new ATOM 381 N TYR A 27 0.573 -3.590 -12.007 1.00 0.00 N ATOM 382 CA TYR A 27 0.196 -2.521 -11.017 1.00 0.00 C ATOM 383 C TYR A 27 -0.073 -1.202 -11.741 1.00 0.00 C ATOM 384 O TYR A 27 0.210 -1.065 -12.914 1.00 0.00 O ATOM 385 CB TYR A 27 1.359 -2.358 -10.019 1.00 0.00 C ATOM 386 CG TYR A 27 1.432 -3.539 -9.031 1.00 0.00 C ATOM 387 CD1 TYR A 27 0.422 -4.484 -8.907 1.00 0.00 C ATOM 388 CD2 TYR A 27 2.534 -3.650 -8.210 1.00 0.00 C ATOM 389 CE1 TYR A 27 0.510 -5.501 -7.993 1.00 0.00 C ATOM 390 CE2 TYR A 27 2.619 -4.676 -7.292 1.00 0.00 C ATOM 391 CZ TYR A 27 1.612 -5.611 -7.171 1.00 0.00 C ATOM 392 OH TYR A 27 1.719 -6.627 -6.239 1.00 0.00 O ATOM 0 H TYR A 27 1.569 -3.671 -12.211 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.713 -2.804 -10.486 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.299 -2.282 -10.565 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.236 -1.427 -9.465 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.449 -4.416 -9.542 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.335 -2.930 -8.286 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.290 -6.222 -7.916 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.489 -4.749 -6.657 1.00 0.00 H new ATOM 0 HH TYR A 27 2.566 -6.539 -5.755 1.00 0.00 H new ATOM 402 N LYS A 28 -0.621 -0.251 -11.025 1.00 0.00 N ATOM 403 CA LYS A 28 -0.924 1.078 -11.646 1.00 0.00 C ATOM 404 C LYS A 28 0.380 1.744 -12.095 1.00 0.00 C ATOM 405 O LYS A 28 0.613 1.957 -13.269 1.00 0.00 O ATOM 406 CB LYS A 28 -1.618 2.031 -10.632 1.00 0.00 C ATOM 407 CG LYS A 28 -2.959 1.476 -10.105 1.00 0.00 C ATOM 408 CD LYS A 28 -2.835 0.840 -8.708 1.00 0.00 C ATOM 409 CE LYS A 28 -4.106 1.162 -7.878 1.00 0.00 C ATOM 410 NZ LYS A 28 -3.942 2.487 -7.198 1.00 0.00 N ATOM 0 H LYS A 28 -0.871 -0.336 -10.040 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.588 0.902 -12.492 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.948 2.208 -9.790 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.792 2.996 -11.109 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.691 2.283 -10.068 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.339 0.732 -10.805 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.710 -0.239 -8.798 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.950 1.222 -8.200 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.981 1.181 -8.528 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.276 0.381 -7.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.793 3.064 -7.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.804 2.339 -6.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.114 2.979 -7.591 1.00 0.00 H new ATOM 424 N GLY A 29 1.201 2.065 -11.138 1.00 0.00 N ATOM 425 CA GLY A 29 2.506 2.719 -11.442 1.00 0.00 C ATOM 426 C GLY A 29 3.284 2.868 -10.142 1.00 0.00 C ATOM 427 O GLY A 29 2.692 2.814 -9.082 1.00 0.00 O ATOM 0 H GLY A 29 1.024 1.901 -10.147 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.072 2.121 -12.156 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.344 3.694 -11.901 1.00 0.00 H new ATOM 431 N GLY A 30 4.573 3.044 -10.212 1.00 0.00 N ATOM 432 CA GLY A 30 5.366 3.191 -8.961 1.00 0.00 C ATOM 433 C GLY A 30 6.468 4.219 -9.145 1.00 0.00 C ATOM 434 O GLY A 30 6.455 4.977 -10.094 1.00 0.00 O ATOM 0 H GLY A 30 5.110 3.092 -11.078 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.712 3.493 -8.143 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.800 2.230 -8.684 1.00 0.00 H new ATOM 438 N HIS A 31 7.399 4.238 -8.235 1.00 0.00 N ATOM 439 CA HIS A 31 8.533 5.230 -8.326 1.00 0.00 C ATOM 440 C HIS A 31 9.509 4.984 -7.172 1.00 0.00 C ATOM 441 O HIS A 31 9.237 4.178 -6.297 1.00 0.00 O ATOM 442 CB HIS A 31 8.014 6.659 -8.123 1.00 0.00 C ATOM 443 CG HIS A 31 6.937 6.544 -7.009 1.00 0.00 C ATOM 444 ND1 HIS A 31 5.661 6.337 -7.233 1.00 0.00 N ATOM 445 CD2 HIS A 31 7.084 6.601 -5.604 1.00 0.00 C ATOM 446 CE1 HIS A 31 5.016 6.260 -6.106 1.00 0.00 C ATOM 447 NE2 HIS A 31 5.872 6.419 -5.141 1.00 0.00 N ATOM 0 H HIS A 31 7.434 3.615 -7.428 1.00 0.00 H new ATOM 0 HA HIS A 31 9.000 5.112 -9.304 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.818 7.332 -7.826 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.588 7.058 -9.043 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.991 6.759 -5.040 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.955 6.093 -5.992 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.631 6.404 -4.150 1.00 0.00 H new ATOM 456 N CYS A 32 10.604 5.704 -7.177 1.00 0.00 N ATOM 457 CA CYS A 32 11.586 5.516 -6.062 1.00 0.00 C ATOM 458 C CYS A 32 10.984 6.259 -4.860 1.00 0.00 C ATOM 459 O CYS A 32 10.206 7.177 -5.031 1.00 0.00 O ATOM 460 CB CYS A 32 12.938 6.130 -6.428 1.00 0.00 C ATOM 461 SG CYS A 32 14.245 6.040 -5.179 1.00 0.00 S ATOM 0 H CYS A 32 10.857 6.395 -7.883 1.00 0.00 H new ATOM 0 HA CYS A 32 11.757 4.460 -5.852 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.299 5.640 -7.332 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.778 7.179 -6.676 1.00 0.00 H new ATOM 504 N ALA A 36 17.328 10.286 -0.551 1.00 0.00 N ATOM 505 CA ALA A 36 18.499 9.701 -1.269 1.00 0.00 C ATOM 506 C ALA A 36 18.151 8.419 -2.062 1.00 0.00 C ATOM 507 O ALA A 36 19.010 7.586 -2.250 1.00 0.00 O ATOM 508 CB ALA A 36 19.563 9.414 -0.237 1.00 0.00 C ATOM 0 HA ALA A 36 18.847 10.417 -2.014 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.437 8.984 -0.726 1.00 0.00 H new ATOM 0 HB2 ALA A 36 19.845 10.341 0.262 1.00 0.00 H new ATOM 0 HB3 ALA A 36 19.176 8.709 0.499 1.00 0.00 H new ATOM 514 N ASN A 37 16.928 8.282 -2.523 1.00 0.00 N ATOM 515 CA ASN A 37 16.547 7.050 -3.308 1.00 0.00 C ATOM 516 C ASN A 37 16.971 5.768 -2.540 1.00 0.00 C ATOM 517 O ASN A 37 18.079 5.296 -2.682 1.00 0.00 O ATOM 518 CB ASN A 37 17.274 7.123 -4.697 1.00 0.00 C ATOM 519 CG ASN A 37 17.415 8.563 -5.228 1.00 0.00 C ATOM 520 OD1 ASN A 37 16.449 9.262 -5.454 1.00 0.00 O ATOM 521 ND2 ASN A 37 18.611 9.044 -5.438 1.00 0.00 N ATOM 0 H ASN A 37 16.179 8.962 -2.394 1.00 0.00 H new ATOM 0 HA ASN A 37 15.467 7.009 -3.449 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.264 6.676 -4.607 1.00 0.00 H new ATOM 0 HB3 ASN A 37 16.720 6.527 -5.422 1.00 0.00 H new ATOM 0 HD21 ASN A 37 18.724 9.996 -5.787 1.00 0.00 H new ATOM 0 HD22 ASN A 37 19.432 8.468 -5.252 1.00 0.00 H new ATOM 528 N VAL A 38 16.102 5.217 -1.740 1.00 0.00 N ATOM 529 CA VAL A 38 16.440 3.983 -0.958 1.00 0.00 C ATOM 530 C VAL A 38 15.567 2.786 -1.348 1.00 0.00 C ATOM 531 O VAL A 38 16.054 1.687 -1.520 1.00 0.00 O ATOM 532 CB VAL A 38 16.284 4.377 0.545 1.00 0.00 C ATOM 533 CG1 VAL A 38 14.921 4.954 0.859 1.00 0.00 C ATOM 534 CG2 VAL A 38 16.570 3.211 1.461 1.00 0.00 C ATOM 0 H VAL A 38 15.157 5.570 -1.589 1.00 0.00 H new ATOM 0 HA VAL A 38 17.456 3.649 -1.170 1.00 0.00 H new ATOM 0 HB VAL A 38 17.025 5.156 0.725 1.00 0.00 H new ATOM 0 HG11 VAL A 38 14.869 5.210 1.917 1.00 0.00 H new ATOM 0 HG12 VAL A 38 14.759 5.850 0.261 1.00 0.00 H new ATOM 0 HG13 VAL A 38 14.152 4.218 0.626 1.00 0.00 H new ATOM 0 HG21 VAL A 38 16.451 3.525 2.498 1.00 0.00 H new ATOM 0 HG22 VAL A 38 15.875 2.400 1.245 1.00 0.00 H new ATOM 0 HG23 VAL A 38 17.591 2.865 1.302 1.00 0.00 H new ATOM 544 N ASN A 39 14.286 3.018 -1.459 1.00 0.00 N ATOM 545 CA ASN A 39 13.368 1.902 -1.844 1.00 0.00 C ATOM 546 C ASN A 39 12.439 2.281 -2.986 1.00 0.00 C ATOM 547 O ASN A 39 12.243 3.450 -3.233 1.00 0.00 O ATOM 548 CB ASN A 39 12.560 1.471 -0.598 1.00 0.00 C ATOM 549 CG ASN A 39 13.437 0.527 0.237 1.00 0.00 C ATOM 550 OD1 ASN A 39 14.342 -0.106 -0.275 1.00 0.00 O ATOM 551 ND2 ASN A 39 13.224 0.378 1.511 1.00 0.00 N ATOM 0 H ASN A 39 13.838 3.921 -1.302 1.00 0.00 H new ATOM 0 HA ASN A 39 13.971 1.070 -2.206 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.273 2.343 -0.010 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.639 0.970 -0.896 1.00 0.00 H new ATOM 0 HD21 ASN A 39 13.808 -0.257 2.055 1.00 0.00 H new ATOM 0 HD22 ASN A 39 12.472 0.896 1.966 1.00 0.00 H new ATOM 558 N CYS A 40 11.868 1.312 -3.653 1.00 0.00 N ATOM 559 CA CYS A 40 10.950 1.615 -4.789 1.00 0.00 C ATOM 560 C CYS A 40 9.547 1.201 -4.363 1.00 0.00 C ATOM 561 O CYS A 40 9.300 0.052 -4.050 1.00 0.00 O ATOM 562 CB CYS A 40 11.405 0.831 -6.038 1.00 0.00 C ATOM 563 SG CYS A 40 11.826 1.923 -7.415 1.00 0.00 S ATOM 0 H CYS A 40 11.999 0.319 -3.458 1.00 0.00 H new ATOM 0 HA CYS A 40 10.961 2.676 -5.039 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.270 0.218 -5.785 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.612 0.150 -6.346 1.00 0.00 H new ATOM 568 N TRP A 41 8.653 2.145 -4.388 1.00 0.00 N ATOM 569 CA TRP A 41 7.252 1.844 -3.970 1.00 0.00 C ATOM 570 C TRP A 41 6.279 2.006 -5.128 1.00 0.00 C ATOM 571 O TRP A 41 6.458 2.852 -5.985 1.00 0.00 O ATOM 572 CB TRP A 41 6.858 2.795 -2.843 1.00 0.00 C ATOM 573 CG TRP A 41 7.911 2.692 -1.739 1.00 0.00 C ATOM 574 CD1 TRP A 41 9.094 3.365 -1.722 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.816 1.921 -0.642 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.643 2.953 -0.599 1.00 0.00 N ATOM 577 CE2 TRP A 41 8.960 2.080 0.131 1.00 0.00 C ATOM 578 CE3 TRP A 41 6.799 1.058 -0.230 1.00 0.00 C ATOM 579 CZ2 TRP A 41 9.085 1.370 1.325 1.00 0.00 C ATOM 580 CZ3 TRP A 41 6.928 0.352 0.962 1.00 0.00 C ATOM 581 CH2 TRP A 41 8.071 0.506 1.741 1.00 0.00 C ATOM 0 H TRP A 41 8.826 3.108 -4.677 1.00 0.00 H new ATOM 0 HA TRP A 41 7.207 0.808 -3.633 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.795 3.818 -3.214 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.873 2.536 -2.454 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.484 4.063 -2.448 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.558 3.292 -0.301 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.913 0.938 -0.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.971 1.489 1.931 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.142 -0.315 1.283 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.173 -0.042 2.666 1.00 0.00 H new ATOM 592 N CYS A 42 5.258 1.195 -5.137 1.00 0.00 N ATOM 593 CA CYS A 42 4.235 1.269 -6.217 1.00 0.00 C ATOM 594 C CYS A 42 2.925 1.764 -5.617 1.00 0.00 C ATOM 595 O CYS A 42 2.754 1.789 -4.421 1.00 0.00 O ATOM 596 CB CYS A 42 4.023 -0.118 -6.829 1.00 0.00 C ATOM 597 SG CYS A 42 5.097 -0.657 -8.180 1.00 0.00 S ATOM 0 H CYS A 42 5.087 0.476 -4.434 1.00 0.00 H new ATOM 0 HA CYS A 42 4.572 1.952 -6.996 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.114 -0.849 -6.026 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.995 -0.165 -7.188 1.00 0.00 H new ATOM 602 N GLU A 43 2.018 2.140 -6.460 1.00 0.00 N ATOM 603 CA GLU A 43 0.698 2.641 -6.002 1.00 0.00 C ATOM 604 C GLU A 43 -0.226 1.493 -5.567 1.00 0.00 C ATOM 605 O GLU A 43 -0.599 1.411 -4.415 1.00 0.00 O ATOM 606 CB GLU A 43 0.135 3.433 -7.202 1.00 0.00 C ATOM 607 CG GLU A 43 -0.119 4.894 -6.841 1.00 0.00 C ATOM 608 CD GLU A 43 -1.421 4.993 -6.028 1.00 0.00 C ATOM 609 OE1 GLU A 43 -2.415 4.483 -6.532 1.00 0.00 O ATOM 610 OE2 GLU A 43 -1.331 5.568 -4.963 1.00 0.00 O ATOM 0 H GLU A 43 2.136 2.122 -7.473 1.00 0.00 H new ATOM 0 HA GLU A 43 0.783 3.272 -5.117 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.836 3.380 -8.035 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.795 2.974 -7.538 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.716 5.289 -6.263 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.194 5.497 -7.746 1.00 0.00 H new ATOM 617 N THR A 44 -0.541 0.633 -6.501 1.00 0.00 N ATOM 618 CA THR A 44 -1.452 -0.543 -6.244 1.00 0.00 C ATOM 619 C THR A 44 -2.682 -0.201 -5.351 1.00 0.00 C ATOM 620 O THR A 44 -3.231 -1.138 -4.794 1.00 0.00 O ATOM 621 CB THR A 44 -0.632 -1.677 -5.582 1.00 0.00 C ATOM 622 OG1 THR A 44 -0.133 -1.128 -4.373 1.00 0.00 O ATOM 623 CG2 THR A 44 0.577 -1.990 -6.424 1.00 0.00 C ATOM 624 OXT THR A 44 -3.052 0.953 -5.249 1.00 0.00 O ATOM 0 H THR A 44 -0.199 0.692 -7.460 1.00 0.00 H new ATOM 0 HA THR A 44 -1.852 -0.852 -7.210 1.00 0.00 H new ATOM 0 HB THR A 44 -1.244 -2.570 -5.450 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.615 -0.301 -4.166 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.151 -2.789 -5.954 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.257 -2.309 -7.416 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.199 -1.100 -6.512 1.00 0.00 H new