USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 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 Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 33:sc= 1.19 USER MOD Single : A 13 ASN : amide:sc= -0.285 K(o=-0.28,f=-0.87) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 140:sc= 0.362 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -1.37 F(o=-2.4!,f=-1.4) USER MOD Single : A 23 LYS NZ :NH3+ -156:sc= -0.111 (180deg=-0.7) USER MOD Single : A 27 TYR OH : rot 166:sc= -0.0035 USER MOD Single : A 28 LYS NZ :NH3+ -133:sc= 1.35 (180deg=-1.95!) USER MOD Single : A 31 HIS : no HD1:sc= -1.45 K(o=-1.4,f=-3.5!) USER MOD Single : A 37 ASN : amide:sc= -0.144 K(o=-0.14,f=-2.9!) USER MOD Single : A 39 ASN :FLIP amide:sc= -1.93! C(o=-2.9!,f=-1.9!) USER MOD Single : A 44 THR OG1 : rot 35:sc= 0.0419 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 2 2.934 -0.568 -2.971 1.00 0.00 N ATOM 16 CA LYS A 2 3.579 -1.917 -3.036 1.00 0.00 C ATOM 17 C LYS A 2 5.091 -1.777 -3.291 1.00 0.00 C ATOM 18 O LYS A 2 5.504 -1.166 -4.252 1.00 0.00 O ATOM 19 CB LYS A 2 2.886 -2.706 -4.167 1.00 0.00 C ATOM 20 CG LYS A 2 2.337 -4.060 -3.651 1.00 0.00 C ATOM 21 CD LYS A 2 3.487 -4.993 -3.230 1.00 0.00 C ATOM 22 CE LYS A 2 2.868 -6.326 -2.786 1.00 0.00 C ATOM 23 NZ LYS A 2 3.947 -7.272 -2.355 1.00 0.00 N ATOM 0 HA LYS A 2 3.466 -2.449 -2.091 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.070 -2.113 -4.580 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.594 -2.882 -4.977 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.673 -3.889 -2.804 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.743 -4.537 -4.430 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.176 -5.149 -4.060 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.062 -4.549 -2.417 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.171 -6.158 -1.965 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.296 -6.762 -3.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.520 -8.172 -2.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.596 -7.444 -3.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.475 -6.858 -1.560 1.00 0.00 H new ATOM 37 N LEU A 3 5.888 -2.351 -2.431 1.00 0.00 N ATOM 38 CA LEU A 3 7.383 -2.278 -2.577 1.00 0.00 C ATOM 39 C LEU A 3 7.864 -3.379 -3.541 1.00 0.00 C ATOM 40 O LEU A 3 7.782 -4.545 -3.200 1.00 0.00 O ATOM 41 CB LEU A 3 7.964 -2.483 -1.171 1.00 0.00 C ATOM 42 CG LEU A 3 9.483 -2.262 -1.110 1.00 0.00 C ATOM 43 CD1 LEU A 3 9.767 -0.781 -1.037 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.008 -2.954 0.124 1.00 0.00 C ATOM 0 H LEU A 3 5.567 -2.877 -1.618 1.00 0.00 H new ATOM 0 HA LEU A 3 7.706 -1.322 -2.990 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.475 -1.798 -0.479 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.736 -3.494 -0.834 1.00 0.00 H new ATOM 0 HG LEU A 3 9.969 -2.668 -1.997 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.844 -0.619 -0.993 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.361 -0.289 -1.921 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.301 -0.365 -0.144 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.087 -2.811 0.190 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.531 -2.532 1.009 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.786 -4.020 0.066 1.00 0.00 H new ATOM 56 N ILE A 4 8.357 -3.009 -4.693 1.00 0.00 N ATOM 57 CA ILE A 4 8.834 -4.055 -5.668 1.00 0.00 C ATOM 58 C ILE A 4 10.352 -3.959 -5.920 1.00 0.00 C ATOM 59 O ILE A 4 10.868 -4.583 -6.825 1.00 0.00 O ATOM 60 CB ILE A 4 8.074 -3.883 -6.999 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.434 -2.525 -7.646 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.577 -3.972 -6.807 1.00 0.00 C ATOM 63 CD1 ILE A 4 8.891 -2.851 -9.043 1.00 0.00 C ATOM 0 H ILE A 4 8.453 -2.043 -5.006 1.00 0.00 H new ATOM 0 HA ILE A 4 8.636 -5.037 -5.238 1.00 0.00 H new ATOM 0 HB ILE A 4 8.378 -4.697 -7.657 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.573 -1.857 -7.661 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.220 -2.019 -7.085 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.079 -3.846 -7.768 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.321 -4.946 -6.391 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.251 -3.188 -6.123 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.163 -1.931 -9.561 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.757 -3.511 -8.998 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.085 -3.347 -9.583 1.00 0.00 H new ATOM 75 N GLY A 5 11.039 -3.197 -5.112 1.00 0.00 N ATOM 76 CA GLY A 5 12.517 -3.057 -5.306 1.00 0.00 C ATOM 77 C GLY A 5 13.088 -1.987 -4.368 1.00 0.00 C ATOM 78 O GLY A 5 12.367 -1.320 -3.651 1.00 0.00 O ATOM 0 H GLY A 5 10.648 -2.669 -4.332 1.00 0.00 H new ATOM 0 HA2 GLY A 5 13.006 -4.013 -5.116 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.729 -2.791 -6.341 1.00 0.00 H new ATOM 82 N SER A 6 14.375 -1.826 -4.407 1.00 0.00 N ATOM 83 CA SER A 6 15.133 -0.852 -3.564 1.00 0.00 C ATOM 84 C SER A 6 15.700 0.265 -4.459 1.00 0.00 C ATOM 85 O SER A 6 15.511 0.259 -5.660 1.00 0.00 O ATOM 86 CB SER A 6 16.286 -1.661 -2.887 1.00 0.00 C ATOM 87 OG SER A 6 16.971 -0.841 -1.959 1.00 0.00 O ATOM 0 H SER A 6 14.975 -2.366 -5.031 1.00 0.00 H new ATOM 0 HA SER A 6 14.500 -0.383 -2.811 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.879 -2.536 -2.381 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.980 -2.025 -3.645 1.00 0.00 H new ATOM 0 HG SER A 6 16.342 -0.205 -1.558 1.00 0.00 H new ATOM 93 N CYS A 7 16.395 1.187 -3.851 1.00 0.00 N ATOM 94 CA CYS A 7 16.992 2.306 -4.624 1.00 0.00 C ATOM 95 C CYS A 7 18.494 2.410 -4.262 1.00 0.00 C ATOM 96 O CYS A 7 19.090 3.464 -4.334 1.00 0.00 O ATOM 97 CB CYS A 7 16.231 3.533 -4.237 1.00 0.00 C ATOM 98 SG CYS A 7 14.443 3.640 -4.470 1.00 0.00 S ATOM 0 H CYS A 7 16.574 1.211 -2.847 1.00 0.00 H new ATOM 0 HA CYS A 7 16.929 2.163 -5.703 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.425 3.706 -3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.673 4.367 -4.783 1.00 0.00 H new ATOM 103 N VAL A 8 19.089 1.303 -3.897 1.00 0.00 N ATOM 104 CA VAL A 8 20.538 1.319 -3.525 1.00 0.00 C ATOM 105 C VAL A 8 21.399 0.687 -4.634 1.00 0.00 C ATOM 106 O VAL A 8 21.647 -0.500 -4.642 1.00 0.00 O ATOM 107 CB VAL A 8 20.670 0.554 -2.179 1.00 0.00 C ATOM 108 CG1 VAL A 8 22.085 0.637 -1.658 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.726 1.160 -1.164 1.00 0.00 C ATOM 0 H VAL A 8 18.636 0.391 -3.840 1.00 0.00 H new ATOM 0 HA VAL A 8 20.901 2.340 -3.410 1.00 0.00 H new ATOM 0 HB VAL A 8 20.418 -0.493 -2.344 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.158 0.096 -0.715 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.767 0.194 -2.384 1.00 0.00 H new ATOM 0 HG13 VAL A 8 22.353 1.681 -1.498 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.816 0.625 -0.218 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.979 2.209 -1.013 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.702 1.082 -1.528 1.00 0.00 H new ATOM 119 N TRP A 9 21.810 1.506 -5.556 1.00 0.00 N ATOM 120 CA TRP A 9 22.673 1.063 -6.711 1.00 0.00 C ATOM 121 C TRP A 9 23.802 0.126 -6.193 1.00 0.00 C ATOM 122 O TRP A 9 24.831 0.588 -5.737 1.00 0.00 O ATOM 123 CB TRP A 9 23.251 2.348 -7.367 1.00 0.00 C ATOM 124 CG TRP A 9 23.405 2.193 -8.890 1.00 0.00 C ATOM 125 CD1 TRP A 9 22.431 2.494 -9.799 1.00 0.00 C ATOM 126 CD2 TRP A 9 24.499 1.751 -9.547 1.00 0.00 C ATOM 127 NE1 TRP A 9 23.000 2.217 -10.956 1.00 0.00 N ATOM 128 CE2 TRP A 9 24.242 1.763 -10.915 1.00 0.00 C ATOM 129 CE3 TRP A 9 25.742 1.322 -9.083 1.00 0.00 C ATOM 130 CZ2 TRP A 9 25.217 1.350 -11.817 1.00 0.00 C ATOM 131 CZ3 TRP A 9 26.720 0.909 -9.985 1.00 0.00 C ATOM 132 CH2 TRP A 9 26.459 0.922 -11.354 1.00 0.00 C ATOM 0 H TRP A 9 21.582 2.500 -5.567 1.00 0.00 H new ATOM 0 HA TRP A 9 22.101 0.499 -7.448 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.596 3.192 -7.152 1.00 0.00 H new ATOM 0 HB3 TRP A 9 24.221 2.577 -6.925 1.00 0.00 H new ATOM 0 HD1 TRP A 9 21.435 2.869 -9.615 1.00 0.00 H new ATOM 0 HE1 TRP A 9 22.507 2.346 -11.839 1.00 0.00 H new ATOM 0 HE3 TRP A 9 25.947 1.310 -8.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 25.011 1.361 -12.877 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 27.682 0.578 -9.623 1.00 0.00 H new ATOM 0 HH2 TRP A 9 27.217 0.601 -12.053 1.00 0.00 H new ATOM 143 N GLY A 10 23.598 -1.162 -6.269 1.00 0.00 N ATOM 144 CA GLY A 10 24.632 -2.133 -5.784 1.00 0.00 C ATOM 145 C GLY A 10 23.924 -3.304 -5.098 1.00 0.00 C ATOM 146 O GLY A 10 24.412 -4.416 -5.105 1.00 0.00 O ATOM 0 H GLY A 10 22.754 -1.590 -6.649 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.234 -2.492 -6.619 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.313 -1.643 -5.088 1.00 0.00 H new ATOM 150 N ALA A 11 22.781 -3.037 -4.520 1.00 0.00 N ATOM 151 CA ALA A 11 22.005 -4.111 -3.821 1.00 0.00 C ATOM 152 C ALA A 11 21.353 -4.995 -4.897 1.00 0.00 C ATOM 153 O ALA A 11 21.135 -4.555 -6.011 1.00 0.00 O ATOM 154 CB ALA A 11 20.915 -3.478 -2.990 1.00 0.00 C ATOM 0 H ALA A 11 22.347 -2.114 -4.501 1.00 0.00 H new ATOM 0 HA ALA A 11 22.661 -4.697 -3.178 1.00 0.00 H new ATOM 0 HB1 ALA A 11 20.348 -4.257 -2.480 1.00 0.00 H new ATOM 0 HB2 ALA A 11 21.361 -2.811 -2.252 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.248 -2.909 -3.637 1.00 0.00 H new ATOM 160 N VAL A 12 21.009 -6.209 -4.560 1.00 0.00 N ATOM 161 CA VAL A 12 20.373 -7.097 -5.588 1.00 0.00 C ATOM 162 C VAL A 12 18.843 -6.829 -5.626 1.00 0.00 C ATOM 163 O VAL A 12 18.045 -7.742 -5.635 1.00 0.00 O ATOM 164 CB VAL A 12 20.657 -8.586 -5.218 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.403 -9.494 -6.396 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.067 -8.797 -4.716 1.00 0.00 C ATOM 0 H VAL A 12 21.136 -6.623 -3.636 1.00 0.00 H new ATOM 0 HA VAL A 12 20.789 -6.889 -6.574 1.00 0.00 H new ATOM 0 HB VAL A 12 19.970 -8.837 -4.410 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.609 -10.526 -6.111 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.362 -9.404 -6.707 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.055 -9.209 -7.222 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.213 -9.849 -4.472 1.00 0.00 H new ATOM 0 HG22 VAL A 12 22.776 -8.502 -5.489 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.230 -8.192 -3.824 1.00 0.00 H new ATOM 176 N ASN A 13 18.475 -5.575 -5.642 1.00 0.00 N ATOM 177 CA ASN A 13 17.017 -5.211 -5.684 1.00 0.00 C ATOM 178 C ASN A 13 16.796 -3.821 -6.279 1.00 0.00 C ATOM 179 O ASN A 13 15.709 -3.306 -6.160 1.00 0.00 O ATOM 180 CB ASN A 13 16.375 -5.181 -4.266 1.00 0.00 C ATOM 181 CG ASN A 13 16.209 -6.553 -3.624 1.00 0.00 C ATOM 182 OD1 ASN A 13 17.132 -7.137 -3.097 1.00 0.00 O ATOM 183 ND2 ASN A 13 15.040 -7.123 -3.632 1.00 0.00 N ATOM 0 H ASN A 13 19.117 -4.783 -5.628 1.00 0.00 H new ATOM 0 HA ASN A 13 16.554 -5.982 -6.300 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.990 -4.560 -3.615 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.398 -4.703 -4.332 1.00 0.00 H new ATOM 0 HD21 ASN A 13 14.917 -8.039 -3.202 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.247 -6.654 -4.069 1.00 0.00 H new ATOM 190 N TYR A 14 17.773 -3.217 -6.903 1.00 0.00 N ATOM 191 CA TYR A 14 17.533 -1.844 -7.466 1.00 0.00 C ATOM 192 C TYR A 14 16.679 -1.961 -8.734 1.00 0.00 C ATOM 193 O TYR A 14 16.827 -2.892 -9.496 1.00 0.00 O ATOM 194 CB TYR A 14 18.907 -1.226 -7.754 1.00 0.00 C ATOM 195 CG TYR A 14 18.868 0.277 -8.116 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.879 1.227 -7.114 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.845 0.707 -9.429 1.00 0.00 C ATOM 198 CE1 TYR A 14 18.872 2.581 -7.401 1.00 0.00 C ATOM 199 CE2 TYR A 14 18.839 2.060 -9.718 1.00 0.00 C ATOM 200 CZ TYR A 14 18.855 2.998 -8.708 1.00 0.00 C ATOM 201 OH TYR A 14 18.877 4.344 -8.998 1.00 0.00 O ATOM 0 H TYR A 14 18.708 -3.599 -7.048 1.00 0.00 H new ATOM 0 HA TYR A 14 16.990 -1.205 -6.769 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.543 -1.360 -6.879 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.373 -1.773 -8.574 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.893 0.906 -6.083 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.832 -0.015 -10.232 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.880 3.306 -6.600 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.822 2.385 -10.748 1.00 0.00 H new ATOM 0 HH TYR A 14 18.862 4.470 -9.970 1.00 0.00 H new ATOM 211 N THR A 15 15.811 -1.017 -8.925 1.00 0.00 N ATOM 212 CA THR A 15 14.901 -0.977 -10.100 1.00 0.00 C ATOM 213 C THR A 15 15.186 0.181 -11.055 1.00 0.00 C ATOM 214 O THR A 15 14.782 1.288 -10.766 1.00 0.00 O ATOM 215 CB THR A 15 13.465 -0.849 -9.564 1.00 0.00 C ATOM 216 OG1 THR A 15 13.587 -0.135 -8.330 1.00 0.00 O ATOM 217 CG2 THR A 15 12.874 -2.186 -9.203 1.00 0.00 C ATOM 0 H THR A 15 15.688 -0.233 -8.284 1.00 0.00 H new ATOM 0 HA THR A 15 15.052 -1.890 -10.676 1.00 0.00 H new ATOM 0 HB THR A 15 12.837 -0.376 -10.319 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.853 0.510 -8.251 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.860 -2.046 -8.829 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.851 -2.824 -10.086 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.483 -2.657 -8.431 1.00 0.00 H new ATOM 225 N SER A 16 15.857 -0.067 -12.147 1.00 0.00 N ATOM 226 CA SER A 16 16.157 1.026 -13.140 1.00 0.00 C ATOM 227 C SER A 16 14.830 1.724 -13.513 1.00 0.00 C ATOM 228 O SER A 16 14.731 2.935 -13.560 1.00 0.00 O ATOM 229 CB SER A 16 16.797 0.382 -14.388 1.00 0.00 C ATOM 230 OG SER A 16 17.062 1.458 -15.278 1.00 0.00 O ATOM 0 H SER A 16 16.217 -0.986 -12.403 1.00 0.00 H new ATOM 0 HA SER A 16 16.843 1.763 -12.723 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.714 -0.148 -14.129 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.125 -0.346 -14.842 1.00 0.00 H new ATOM 0 HG SER A 16 17.474 1.111 -16.097 1.00 0.00 H new ATOM 236 N ASP A 17 13.825 0.923 -13.781 1.00 0.00 N ATOM 237 CA ASP A 17 12.512 1.527 -14.139 1.00 0.00 C ATOM 238 C ASP A 17 11.444 0.980 -13.195 1.00 0.00 C ATOM 239 O ASP A 17 10.760 0.007 -13.444 1.00 0.00 O ATOM 240 CB ASP A 17 12.040 1.227 -15.556 1.00 0.00 C ATOM 241 CG ASP A 17 10.790 2.126 -15.819 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.231 2.747 -14.911 1.00 0.00 O ATOM 243 OD2 ASP A 17 10.438 2.143 -16.979 1.00 0.00 O ATOM 0 H ASP A 17 13.858 -0.096 -13.767 1.00 0.00 H new ATOM 0 HA ASP A 17 12.655 2.605 -14.059 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.828 1.440 -16.278 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.786 0.172 -15.663 1.00 0.00 H new ATOM 248 N CYS A 18 11.339 1.647 -12.087 1.00 0.00 N ATOM 249 CA CYS A 18 10.342 1.264 -11.041 1.00 0.00 C ATOM 250 C CYS A 18 8.938 1.090 -11.652 1.00 0.00 C ATOM 251 O CYS A 18 8.296 0.073 -11.474 1.00 0.00 O ATOM 252 CB CYS A 18 10.322 2.350 -10.007 1.00 0.00 C ATOM 253 SG CYS A 18 9.701 2.028 -8.341 1.00 0.00 S ATOM 0 H CYS A 18 11.910 2.458 -11.851 1.00 0.00 H new ATOM 0 HA CYS A 18 10.625 0.311 -10.594 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.345 2.713 -9.903 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.733 3.171 -10.416 1.00 0.00 H new ATOM 258 N ASN A 19 8.495 2.088 -12.374 1.00 0.00 N ATOM 259 CA ASN A 19 7.134 2.002 -13.000 1.00 0.00 C ATOM 260 C ASN A 19 7.150 0.939 -14.103 1.00 0.00 C ATOM 261 O ASN A 19 6.148 0.300 -14.343 1.00 0.00 O ATOM 262 CB ASN A 19 6.740 3.360 -13.619 1.00 0.00 C ATOM 263 CG ASN A 19 5.282 3.374 -14.145 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.512 2.320 -14.115 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.808 4.391 -14.605 1.00 0.00 N flip ATOM 0 H ASN A 19 9.007 2.951 -12.558 1.00 0.00 H new ATOM 0 HA ASN A 19 6.410 1.736 -12.230 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.860 4.144 -12.872 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.420 3.593 -14.438 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.370 5.241 -14.650 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.847 4.397 -14.947 1.00 0.00 H new ATOM 272 N GLY A 20 8.262 0.768 -14.756 1.00 0.00 N ATOM 273 CA GLY A 20 8.363 -0.254 -15.848 1.00 0.00 C ATOM 274 C GLY A 20 8.007 -1.617 -15.248 1.00 0.00 C ATOM 275 O GLY A 20 7.124 -2.317 -15.715 1.00 0.00 O ATOM 0 H GLY A 20 9.118 1.295 -14.583 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.685 -0.008 -16.665 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.371 -0.271 -16.263 1.00 0.00 H new ATOM 279 N GLU A 21 8.703 -1.967 -14.201 1.00 0.00 N ATOM 280 CA GLU A 21 8.431 -3.280 -13.529 1.00 0.00 C ATOM 281 C GLU A 21 7.000 -3.255 -12.968 1.00 0.00 C ATOM 282 O GLU A 21 6.210 -4.151 -13.197 1.00 0.00 O ATOM 283 CB GLU A 21 9.501 -3.444 -12.429 1.00 0.00 C ATOM 284 CG GLU A 21 9.515 -4.873 -11.783 1.00 0.00 C ATOM 285 CD GLU A 21 9.328 -5.991 -12.822 1.00 0.00 C ATOM 286 OE1 GLU A 21 10.006 -6.030 -13.826 1.00 0.00 O ATOM 287 OE2 GLU A 21 8.476 -6.821 -12.589 1.00 0.00 O ATOM 0 H GLU A 21 9.445 -1.408 -13.780 1.00 0.00 H new ATOM 0 HA GLU A 21 8.492 -4.129 -14.210 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.483 -3.236 -12.854 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.327 -2.702 -11.649 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.459 -5.022 -11.259 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.723 -4.939 -11.037 1.00 0.00 H new ATOM 294 N CYS A 22 6.687 -2.218 -12.240 1.00 0.00 N ATOM 295 CA CYS A 22 5.322 -2.064 -11.632 1.00 0.00 C ATOM 296 C CYS A 22 4.226 -2.348 -12.690 1.00 0.00 C ATOM 297 O CYS A 22 3.325 -3.147 -12.499 1.00 0.00 O ATOM 298 CB CYS A 22 5.214 -0.647 -11.102 1.00 0.00 C ATOM 299 SG CYS A 22 3.967 -0.453 -9.814 1.00 0.00 S ATOM 0 H CYS A 22 7.329 -1.453 -12.034 1.00 0.00 H new ATOM 0 HA CYS A 22 5.179 -2.777 -10.820 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.183 -0.340 -10.708 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.979 0.024 -11.928 1.00 0.00 H new ATOM 304 N LYS A 23 4.335 -1.676 -13.807 1.00 0.00 N ATOM 305 CA LYS A 23 3.348 -1.850 -14.928 1.00 0.00 C ATOM 306 C LYS A 23 3.429 -3.329 -15.336 1.00 0.00 C ATOM 307 O LYS A 23 2.425 -3.972 -15.576 1.00 0.00 O ATOM 308 CB LYS A 23 3.754 -0.910 -16.111 1.00 0.00 C ATOM 309 CG LYS A 23 2.526 -0.423 -16.934 1.00 0.00 C ATOM 310 CD LYS A 23 1.630 0.467 -16.016 1.00 0.00 C ATOM 311 CE LYS A 23 0.671 1.366 -16.827 1.00 0.00 C ATOM 312 NZ LYS A 23 1.461 2.274 -17.720 1.00 0.00 N ATOM 0 H LYS A 23 5.076 -1.002 -13.998 1.00 0.00 H new ATOM 0 HA LYS A 23 2.330 -1.591 -14.638 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.289 -0.046 -15.717 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.443 -1.438 -16.770 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.855 0.144 -17.805 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.957 -1.276 -17.305 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.050 -0.171 -15.349 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.265 1.091 -15.387 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.003 0.750 -17.423 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.051 1.955 -16.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.896 3.117 -17.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.335 2.562 -17.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.701 1.773 -18.599 1.00 0.00 H new ATOM 326 N ARG A 24 4.631 -3.839 -15.416 1.00 0.00 N ATOM 327 CA ARG A 24 4.842 -5.268 -15.783 1.00 0.00 C ATOM 328 C ARG A 24 4.071 -6.161 -14.788 1.00 0.00 C ATOM 329 O ARG A 24 3.707 -7.277 -15.108 1.00 0.00 O ATOM 330 CB ARG A 24 6.351 -5.590 -15.694 1.00 0.00 C ATOM 331 CG ARG A 24 6.776 -6.483 -16.853 1.00 0.00 C ATOM 332 CD ARG A 24 8.197 -7.071 -16.601 1.00 0.00 C ATOM 333 NE ARG A 24 8.228 -7.724 -15.248 1.00 0.00 N ATOM 334 CZ ARG A 24 7.773 -8.919 -15.090 1.00 0.00 C ATOM 335 NH1 ARG A 24 6.482 -9.043 -15.021 1.00 0.00 N ATOM 336 NH2 ARG A 24 8.631 -9.889 -15.019 1.00 0.00 N ATOM 0 H ARG A 24 5.488 -3.315 -15.239 1.00 0.00 H new ATOM 0 HA ARG A 24 4.484 -5.452 -16.796 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.928 -4.665 -15.710 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.568 -6.085 -14.747 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.058 -7.294 -16.977 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.773 -5.910 -17.780 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.446 -7.798 -17.375 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.946 -6.280 -16.654 1.00 0.00 H new ATOM 0 HE ARG A 24 8.612 -7.218 -14.450 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.886 -8.218 -15.092 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.064 -9.965 -14.896 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.630 -9.693 -15.088 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.307 -10.848 -14.894 1.00 0.00 H new ATOM 350 N ARG A 25 3.847 -5.660 -13.599 1.00 0.00 N ATOM 351 CA ARG A 25 3.105 -6.476 -12.580 1.00 0.00 C ATOM 352 C ARG A 25 1.617 -6.148 -12.614 1.00 0.00 C ATOM 353 O ARG A 25 0.890 -6.489 -11.702 1.00 0.00 O ATOM 354 CB ARG A 25 3.644 -6.187 -11.143 1.00 0.00 C ATOM 355 CG ARG A 25 5.112 -5.727 -11.197 1.00 0.00 C ATOM 356 CD ARG A 25 5.930 -6.188 -9.999 1.00 0.00 C ATOM 357 NE ARG A 25 6.709 -7.361 -10.495 1.00 0.00 N ATOM 358 CZ ARG A 25 6.574 -8.528 -9.967 1.00 0.00 C ATOM 359 NH1 ARG A 25 5.498 -9.185 -10.263 1.00 0.00 N ATOM 360 NH2 ARG A 25 7.523 -8.942 -9.187 1.00 0.00 N ATOM 0 H ARG A 25 4.140 -4.734 -13.289 1.00 0.00 H new ATOM 0 HA ARG A 25 3.258 -7.527 -12.824 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.034 -5.419 -10.668 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.561 -7.085 -10.530 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.571 -6.106 -12.110 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.143 -4.639 -11.253 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.590 -5.397 -9.643 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.286 -6.465 -9.164 1.00 0.00 H new ATOM 0 HE ARG A 25 7.362 -7.236 -11.268 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.805 -8.774 -10.888 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.343 -10.114 -9.871 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.335 -8.350 -9.013 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.458 -9.860 -8.747 1.00 0.00 H new ATOM 374 N GLY A 26 1.179 -5.490 -13.652 1.00 0.00 N ATOM 375 CA GLY A 26 -0.267 -5.138 -13.747 1.00 0.00 C ATOM 376 C GLY A 26 -0.592 -4.013 -12.756 1.00 0.00 C ATOM 377 O GLY A 26 -1.751 -3.698 -12.559 1.00 0.00 O ATOM 0 H GLY A 26 1.756 -5.182 -14.435 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.508 -4.822 -14.762 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.879 -6.014 -13.531 1.00 0.00 H new ATOM 381 N TYR A 27 0.411 -3.417 -12.152 1.00 0.00 N ATOM 382 CA TYR A 27 0.129 -2.312 -11.177 1.00 0.00 C ATOM 383 C TYR A 27 0.001 -0.980 -11.923 1.00 0.00 C ATOM 384 O TYR A 27 0.291 -0.887 -13.099 1.00 0.00 O ATOM 385 CB TYR A 27 1.283 -2.238 -10.145 1.00 0.00 C ATOM 386 CG TYR A 27 1.246 -3.382 -9.109 1.00 0.00 C ATOM 387 CD1 TYR A 27 0.160 -4.233 -8.960 1.00 0.00 C ATOM 388 CD2 TYR A 27 2.327 -3.550 -8.266 1.00 0.00 C ATOM 389 CE1 TYR A 27 0.155 -5.214 -7.995 1.00 0.00 C ATOM 390 CE2 TYR A 27 2.320 -4.536 -7.297 1.00 0.00 C ATOM 391 CZ TYR A 27 1.236 -5.379 -7.148 1.00 0.00 C ATOM 392 OH TYR A 27 1.251 -6.346 -6.156 1.00 0.00 O ATOM 0 H TYR A 27 1.396 -3.642 -12.288 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.808 -2.511 -10.657 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.236 -2.265 -10.673 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.235 -1.282 -9.623 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.694 -4.124 -9.611 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.187 -2.904 -8.365 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.703 -5.863 -7.898 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.175 -4.649 -6.647 1.00 0.00 H new ATOM 0 HH TYR A 27 2.166 -6.458 -5.822 1.00 0.00 H new ATOM 402 N LYS A 28 -0.424 0.030 -11.216 1.00 0.00 N ATOM 403 CA LYS A 28 -0.599 1.375 -11.834 1.00 0.00 C ATOM 404 C LYS A 28 0.762 1.987 -12.171 1.00 0.00 C ATOM 405 O LYS A 28 1.115 2.158 -13.323 1.00 0.00 O ATOM 406 CB LYS A 28 -1.345 2.307 -10.839 1.00 0.00 C ATOM 407 CG LYS A 28 -2.674 1.701 -10.304 1.00 0.00 C ATOM 408 CD LYS A 28 -2.474 0.569 -9.268 1.00 0.00 C ATOM 409 CE LYS A 28 -3.806 0.426 -8.505 1.00 0.00 C ATOM 410 NZ LYS A 28 -3.936 1.553 -7.538 1.00 0.00 N ATOM 0 H LYS A 28 -0.660 -0.020 -10.225 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.178 1.268 -12.751 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.689 2.526 -9.997 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.559 3.255 -11.332 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.267 2.495 -9.850 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.250 1.314 -11.145 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.209 -0.366 -9.762 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.660 0.810 -8.584 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.642 0.431 -9.204 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.837 -0.528 -7.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.228 1.183 -6.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.021 2.038 -7.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.650 2.226 -7.883 1.00 0.00 H new ATOM 424 N GLY A 29 1.504 2.313 -11.153 1.00 0.00 N ATOM 425 CA GLY A 29 2.852 2.918 -11.358 1.00 0.00 C ATOM 426 C GLY A 29 3.681 2.746 -10.090 1.00 0.00 C ATOM 427 O GLY A 29 3.164 2.245 -9.113 1.00 0.00 O ATOM 0 H GLY A 29 1.234 2.186 -10.178 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.353 2.441 -12.201 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.755 3.976 -11.602 1.00 0.00 H new ATOM 431 N GLY A 30 4.922 3.157 -10.109 1.00 0.00 N ATOM 432 CA GLY A 30 5.793 3.020 -8.903 1.00 0.00 C ATOM 433 C GLY A 30 7.095 3.778 -9.128 1.00 0.00 C ATOM 434 O GLY A 30 7.547 3.945 -10.245 1.00 0.00 O ATOM 0 H GLY A 30 5.374 3.586 -10.916 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.280 3.410 -8.024 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.001 1.968 -8.709 1.00 0.00 H new ATOM 438 N HIS A 31 7.682 4.214 -8.051 1.00 0.00 N ATOM 439 CA HIS A 31 8.962 5.004 -8.137 1.00 0.00 C ATOM 440 C HIS A 31 9.626 5.058 -6.763 1.00 0.00 C ATOM 441 O HIS A 31 9.044 4.644 -5.778 1.00 0.00 O ATOM 442 CB HIS A 31 8.610 6.440 -8.557 1.00 0.00 C ATOM 443 CG HIS A 31 7.221 6.693 -7.894 1.00 0.00 C ATOM 444 ND1 HIS A 31 6.091 6.725 -8.557 1.00 0.00 N ATOM 445 CD2 HIS A 31 6.880 6.864 -6.540 1.00 0.00 C ATOM 446 CE1 HIS A 31 5.090 6.890 -7.750 1.00 0.00 C ATOM 447 NE2 HIS A 31 5.572 6.970 -6.547 1.00 0.00 N ATOM 0 H HIS A 31 7.336 4.061 -7.104 1.00 0.00 H new ATOM 0 HA HIS A 31 9.637 4.537 -8.854 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.356 7.153 -8.207 1.00 0.00 H new ATOM 0 HB3 HIS A 31 8.559 6.538 -9.641 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.544 6.900 -5.689 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.048 6.950 -8.027 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.004 7.099 -5.710 1.00 0.00 H new ATOM 456 N CYS A 32 10.817 5.594 -6.709 1.00 0.00 N ATOM 457 CA CYS A 32 11.498 5.676 -5.384 1.00 0.00 C ATOM 458 C CYS A 32 10.784 6.760 -4.552 1.00 0.00 C ATOM 459 O CYS A 32 9.965 7.494 -5.075 1.00 0.00 O ATOM 460 CB CYS A 32 12.984 6.030 -5.590 1.00 0.00 C ATOM 461 SG CYS A 32 14.013 5.593 -4.168 1.00 0.00 S ATOM 0 H CYS A 32 11.336 5.970 -7.502 1.00 0.00 H new ATOM 0 HA CYS A 32 11.450 4.722 -4.860 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.356 5.513 -6.475 1.00 0.00 H new ATOM 0 HB3 CYS A 32 13.075 7.099 -5.783 1.00 0.00 H new ATOM 504 N ALA A 36 17.657 9.528 0.526 1.00 0.00 N ATOM 505 CA ALA A 36 18.784 9.241 -0.423 1.00 0.00 C ATOM 506 C ALA A 36 18.444 8.071 -1.377 1.00 0.00 C ATOM 507 O ALA A 36 19.307 7.303 -1.744 1.00 0.00 O ATOM 508 CB ALA A 36 20.016 8.910 0.388 1.00 0.00 C ATOM 0 HA ALA A 36 18.959 10.121 -1.043 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.848 8.698 -0.284 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.271 9.757 1.025 1.00 0.00 H new ATOM 0 HB3 ALA A 36 19.819 8.036 1.009 1.00 0.00 H new ATOM 514 N ASN A 37 17.191 7.966 -1.760 1.00 0.00 N ATOM 515 CA ASN A 37 16.789 6.856 -2.695 1.00 0.00 C ATOM 516 C ASN A 37 17.154 5.484 -2.107 1.00 0.00 C ATOM 517 O ASN A 37 18.214 4.964 -2.385 1.00 0.00 O ATOM 518 CB ASN A 37 17.525 7.037 -4.059 1.00 0.00 C ATOM 519 CG ASN A 37 17.393 8.455 -4.617 1.00 0.00 C ATOM 520 OD1 ASN A 37 17.870 9.428 -4.066 1.00 0.00 O ATOM 521 ND2 ASN A 37 16.744 8.627 -5.729 1.00 0.00 N ATOM 0 H ASN A 37 16.437 8.590 -1.472 1.00 0.00 H new ATOM 0 HA ASN A 37 15.709 6.900 -2.838 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.581 6.798 -3.932 1.00 0.00 H new ATOM 0 HB3 ASN A 37 17.122 6.328 -4.782 1.00 0.00 H new ATOM 0 HD21 ASN A 37 16.644 9.563 -6.121 1.00 0.00 H new ATOM 0 HD22 ASN A 37 16.335 7.826 -6.210 1.00 0.00 H new ATOM 528 N VAL A 38 16.294 4.911 -1.306 1.00 0.00 N ATOM 529 CA VAL A 38 16.589 3.562 -0.704 1.00 0.00 C ATOM 530 C VAL A 38 15.497 2.516 -1.015 1.00 0.00 C ATOM 531 O VAL A 38 15.775 1.332 -1.037 1.00 0.00 O ATOM 532 CB VAL A 38 16.742 3.691 0.854 1.00 0.00 C ATOM 533 CG1 VAL A 38 18.072 4.328 1.181 1.00 0.00 C ATOM 534 CG2 VAL A 38 15.644 4.530 1.462 1.00 0.00 C ATOM 0 H VAL A 38 15.396 5.314 -1.038 1.00 0.00 H new ATOM 0 HA VAL A 38 17.519 3.216 -1.155 1.00 0.00 H new ATOM 0 HB VAL A 38 16.679 2.686 1.272 1.00 0.00 H new ATOM 0 HG11 VAL A 38 18.177 4.417 2.262 1.00 0.00 H new ATOM 0 HG12 VAL A 38 18.878 3.709 0.788 1.00 0.00 H new ATOM 0 HG13 VAL A 38 18.122 5.319 0.729 1.00 0.00 H new ATOM 0 HG21 VAL A 38 15.789 4.593 2.541 1.00 0.00 H new ATOM 0 HG22 VAL A 38 15.672 5.532 1.033 1.00 0.00 H new ATOM 0 HG23 VAL A 38 14.677 4.072 1.252 1.00 0.00 H new ATOM 544 N ASN A 39 14.286 2.958 -1.248 1.00 0.00 N ATOM 545 CA ASN A 39 13.171 1.999 -1.550 1.00 0.00 C ATOM 546 C ASN A 39 12.296 2.445 -2.722 1.00 0.00 C ATOM 547 O ASN A 39 12.143 3.634 -2.937 1.00 0.00 O ATOM 548 CB ASN A 39 12.274 1.865 -0.309 1.00 0.00 C ATOM 549 CG ASN A 39 12.760 0.769 0.632 1.00 0.00 C ATOM 550 OD1 ASN A 39 11.909 -0.115 1.060 1.00 0.00 O flip ATOM 551 ND2 ASN A 39 13.909 0.692 1.006 1.00 0.00 N flip ATOM 0 H ASN A 39 14.018 3.942 -1.243 1.00 0.00 H new ATOM 0 HA ASN A 39 13.635 1.051 -1.822 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.249 2.815 0.224 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.253 1.648 -0.622 1.00 0.00 H new ATOM 0 HD21 ASN A 39 14.597 1.373 0.685 1.00 0.00 H new ATOM 0 HD22 ASN A 39 14.189 -0.054 1.642 1.00 0.00 H new ATOM 558 N CYS A 40 11.723 1.505 -3.436 1.00 0.00 N ATOM 559 CA CYS A 40 10.844 1.863 -4.593 1.00 0.00 C ATOM 560 C CYS A 40 9.426 1.392 -4.255 1.00 0.00 C ATOM 561 O CYS A 40 9.174 0.220 -4.040 1.00 0.00 O ATOM 562 CB CYS A 40 11.357 1.178 -5.880 1.00 0.00 C ATOM 563 SG CYS A 40 11.396 2.315 -7.287 1.00 0.00 S ATOM 0 H CYS A 40 11.827 0.505 -3.267 1.00 0.00 H new ATOM 0 HA CYS A 40 10.851 2.939 -4.768 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.358 0.783 -5.706 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.716 0.329 -6.118 1.00 0.00 H new ATOM 568 N TRP A 41 8.512 2.319 -4.238 1.00 0.00 N ATOM 569 CA TRP A 41 7.093 1.981 -3.899 1.00 0.00 C ATOM 570 C TRP A 41 6.152 2.105 -5.097 1.00 0.00 C ATOM 571 O TRP A 41 6.305 2.991 -5.916 1.00 0.00 O ATOM 572 CB TRP A 41 6.608 2.937 -2.824 1.00 0.00 C ATOM 573 CG TRP A 41 7.666 3.050 -1.731 1.00 0.00 C ATOM 574 CD1 TRP A 41 8.689 3.951 -1.692 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.729 2.256 -0.662 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.319 3.634 -0.575 1.00 0.00 N ATOM 577 CE2 TRP A 41 8.815 2.616 0.128 1.00 0.00 C ATOM 578 CE3 TRP A 41 6.880 1.202 -0.317 1.00 0.00 C ATOM 579 CZ2 TRP A 41 9.049 1.896 1.301 1.00 0.00 C ATOM 580 CZ3 TRP A 41 7.121 0.488 0.851 1.00 0.00 C ATOM 581 CH2 TRP A 41 8.207 0.834 1.666 1.00 0.00 C ATOM 0 H TRP A 41 8.682 3.303 -4.445 1.00 0.00 H new ATOM 0 HA TRP A 41 7.079 0.944 -3.564 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.410 3.918 -3.257 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.669 2.580 -2.401 1.00 0.00 H new ATOM 0 HD1 TRP A 41 8.926 4.731 -2.400 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.148 4.141 -0.265 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.045 0.944 -0.951 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.885 2.158 1.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.474 -0.330 1.129 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.396 0.283 2.576 1.00 0.00 H new ATOM 592 N CYS A 42 5.185 1.233 -5.177 1.00 0.00 N ATOM 593 CA CYS A 42 4.201 1.272 -6.298 1.00 0.00 C ATOM 594 C CYS A 42 2.913 1.852 -5.732 1.00 0.00 C ATOM 595 O CYS A 42 2.724 1.883 -4.536 1.00 0.00 O ATOM 596 CB CYS A 42 3.916 -0.133 -6.834 1.00 0.00 C ATOM 597 SG CYS A 42 4.986 -0.836 -8.112 1.00 0.00 S ATOM 0 H CYS A 42 5.032 0.483 -4.503 1.00 0.00 H new ATOM 0 HA CYS A 42 4.597 1.870 -7.119 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.931 -0.815 -5.984 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.898 -0.133 -7.225 1.00 0.00 H new ATOM 602 N GLU A 43 2.041 2.281 -6.590 1.00 0.00 N ATOM 603 CA GLU A 43 0.753 2.876 -6.163 1.00 0.00 C ATOM 604 C GLU A 43 -0.418 1.885 -6.329 1.00 0.00 C ATOM 605 O GLU A 43 -1.471 2.259 -6.807 1.00 0.00 O ATOM 606 CB GLU A 43 0.615 4.121 -7.045 1.00 0.00 C ATOM 607 CG GLU A 43 1.929 5.011 -7.058 1.00 0.00 C ATOM 608 CD GLU A 43 1.940 6.182 -6.055 1.00 0.00 C ATOM 609 OE1 GLU A 43 0.904 6.482 -5.488 1.00 0.00 O ATOM 610 OE2 GLU A 43 3.030 6.732 -5.930 1.00 0.00 O ATOM 0 H GLU A 43 2.172 2.243 -7.601 1.00 0.00 H new ATOM 0 HA GLU A 43 0.731 3.128 -5.103 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.378 3.815 -8.064 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.222 4.722 -6.690 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.785 4.369 -6.851 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.066 5.413 -8.062 1.00 0.00 H new ATOM 617 N THR A 44 -0.227 0.655 -5.950 1.00 0.00 N ATOM 618 CA THR A 44 -1.315 -0.375 -6.070 1.00 0.00 C ATOM 619 C THR A 44 -2.548 0.031 -5.263 1.00 0.00 C ATOM 620 O THR A 44 -3.641 -0.324 -5.670 1.00 0.00 O ATOM 621 CB THR A 44 -0.783 -1.665 -5.540 1.00 0.00 C ATOM 622 OG1 THR A 44 -0.170 -1.267 -4.317 1.00 0.00 O ATOM 623 CG2 THR A 44 0.328 -2.153 -6.428 1.00 0.00 C ATOM 624 OXT THR A 44 -2.290 0.667 -4.259 1.00 0.00 O ATOM 0 H THR A 44 0.647 0.306 -5.555 1.00 0.00 H new ATOM 0 HA THR A 44 -1.612 -0.469 -7.115 1.00 0.00 H new ATOM 0 HB THR A 44 -1.549 -2.437 -5.458 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.688 -0.540 -3.913 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.716 -3.095 -6.041 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.053 -2.305 -7.438 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.128 -1.413 -6.450 1.00 0.00 H new