USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 342 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 16 CYS SG : rot 178:sc= 0 USER MOD Set 1.2: A 26 CYS SG : rot 7:sc= 0.0742 USER MOD Single : A 1 VAL N :NH3+ -164:sc= -0.0593 (180deg=-0.455) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot -137:sc= 1.32 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0903 USER MOD Single : A 12 SER OG : rot 49:sc= 0.305 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.267 USER MOD Single : A 17 GLN : amide:sc= -0.915 K(o=-0.92,f=-0.38) USER MOD Single : A 19 THR OG1 : rot 2:sc= 0.509 USER MOD Single : A 20 SER OG : rot -43:sc= 0.113 USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.0391 USER MOD Single : A 37 HIS : no HE2:sc= -3.18! C(o=-3.2!,f=-3.9!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 CYS SG : rot 180:sc= 0.173 USER MOD Single : A 43 GLN : amide:sc= -1.18! K(o=-1.2!,f=-0.2) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.202 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 54 GLN : amide:sc= -0.634 K(o=-0.63,f=-1.7!) USER MOD Single : A 55 LYS NZ :NH3+ -145:sc= -0.23 (180deg=-1.37!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.698 -8.396 4.970 1.00 0.00 N ATOM 2 CA VAL A 1 -9.619 -7.018 5.520 1.00 0.00 C ATOM 3 C VAL A 1 -10.984 -6.547 6.022 1.00 0.00 C ATOM 4 O VAL A 1 -11.910 -6.356 5.233 1.00 0.00 O ATOM 5 CB VAL A 1 -9.107 -6.022 4.460 1.00 0.00 C ATOM 6 CG1 VAL A 1 -9.022 -4.617 5.039 1.00 0.00 C ATOM 7 CG2 VAL A 1 -7.755 -6.465 3.921 1.00 0.00 C ATOM 0 H1 VAL A 1 -8.740 -8.793 4.889 1.00 0.00 H new ATOM 0 H2 VAL A 1 -10.267 -8.991 5.605 1.00 0.00 H new ATOM 0 H3 VAL A 1 -10.142 -8.370 4.030 1.00 0.00 H new ATOM 0 HA VAL A 1 -8.917 -7.048 6.353 1.00 0.00 H new ATOM 0 HB VAL A 1 -9.817 -6.006 3.633 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -8.659 -3.930 4.275 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -10.010 -4.300 5.372 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -8.336 -4.613 5.886 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -7.409 -5.750 3.174 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -7.035 -6.513 4.738 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -7.851 -7.450 3.464 1.00 0.00 H new ATOM 17 N PRO A 2 -11.128 -6.351 7.346 1.00 0.00 N ATOM 18 CA PRO A 2 -12.386 -5.900 7.949 1.00 0.00 C ATOM 19 C PRO A 2 -12.726 -4.466 7.561 1.00 0.00 C ATOM 20 O PRO A 2 -13.898 -4.103 7.453 1.00 0.00 O ATOM 21 CB PRO A 2 -12.130 -5.997 9.461 1.00 0.00 C ATOM 22 CG PRO A 2 -10.882 -6.804 9.605 1.00 0.00 C ATOM 23 CD PRO A 2 -10.084 -6.551 8.361 1.00 0.00 C ATOM 0 HA PRO A 2 -13.231 -6.501 7.614 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -12.010 -5.008 9.903 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -12.967 -6.475 9.971 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.325 -6.507 10.494 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -11.112 -7.864 9.713 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.443 -5.675 8.462 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.437 -7.393 8.116 1.00 0.00 H new ATOM 31 N CYS A 3 -11.689 -3.656 7.352 1.00 0.00 N ATOM 32 CA CYS A 3 -11.864 -2.257 6.973 1.00 0.00 C ATOM 33 C CYS A 3 -12.710 -1.510 8.003 1.00 0.00 C ATOM 34 O CYS A 3 -12.186 -1.002 8.996 1.00 0.00 O ATOM 35 CB CYS A 3 -12.507 -2.156 5.588 1.00 0.00 C ATOM 36 SG CYS A 3 -11.381 -1.557 4.288 1.00 0.00 S ATOM 0 H CYS A 3 -10.715 -3.947 7.440 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.879 -1.792 6.940 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -12.885 -3.138 5.302 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -13.366 -1.488 5.646 1.00 0.00 H new ATOM 41 N ASP A 4 -14.016 -1.444 7.763 1.00 0.00 N ATOM 42 CA ASP A 4 -14.927 -0.758 8.670 1.00 0.00 C ATOM 43 C ASP A 4 -16.081 -1.669 9.073 1.00 0.00 C ATOM 44 O ASP A 4 -16.171 -2.101 10.223 1.00 0.00 O ATOM 45 CB ASP A 4 -15.470 0.516 8.018 1.00 0.00 C ATOM 46 CG ASP A 4 -15.218 1.749 8.862 1.00 0.00 C ATOM 47 OD1 ASP A 4 -14.093 1.892 9.385 1.00 0.00 O ATOM 48 OD2 ASP A 4 -16.147 2.573 9.001 1.00 0.00 O ATOM 0 H ASP A 4 -14.467 -1.858 6.947 1.00 0.00 H new ATOM 0 HA ASP A 4 -14.370 -0.488 9.567 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -15.006 0.647 7.041 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -16.541 0.407 7.850 1.00 0.00 H new ATOM 53 N ASN A 5 -16.961 -1.958 8.120 1.00 0.00 N ATOM 54 CA ASN A 5 -18.112 -2.819 8.373 1.00 0.00 C ATOM 55 C ASN A 5 -18.836 -3.156 7.074 1.00 0.00 C ATOM 56 O ASN A 5 -19.392 -4.244 6.927 1.00 0.00 O ATOM 57 CB ASN A 5 -19.078 -2.142 9.347 1.00 0.00 C ATOM 58 CG ASN A 5 -20.360 -2.928 9.530 1.00 0.00 C ATOM 59 OD1 ASN A 5 -20.349 -4.042 10.053 1.00 0.00 O ATOM 60 ND2 ASN A 5 -21.476 -2.352 9.098 1.00 0.00 N ATOM 0 H ASN A 5 -16.899 -1.608 7.164 1.00 0.00 H new ATOM 0 HA ASN A 5 -17.749 -3.746 8.817 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -18.589 -2.020 10.313 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -19.317 -1.143 8.982 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -22.369 -2.835 9.194 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -21.440 -1.427 8.670 1.00 0.00 H new ATOM 67 N VAL A 6 -18.826 -2.216 6.134 1.00 0.00 N ATOM 68 CA VAL A 6 -19.484 -2.413 4.848 1.00 0.00 C ATOM 69 C VAL A 6 -18.466 -2.571 3.723 1.00 0.00 C ATOM 70 O VAL A 6 -18.816 -2.514 2.545 1.00 0.00 O ATOM 71 CB VAL A 6 -20.421 -1.238 4.511 1.00 0.00 C ATOM 72 CG1 VAL A 6 -21.693 -1.313 5.342 1.00 0.00 C ATOM 73 CG2 VAL A 6 -19.712 0.091 4.726 1.00 0.00 C ATOM 0 H VAL A 6 -18.369 -1.310 6.239 1.00 0.00 H new ATOM 0 HA VAL A 6 -20.071 -3.327 4.933 1.00 0.00 H new ATOM 0 HB VAL A 6 -20.697 -1.309 3.459 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -22.342 -0.475 5.090 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -22.211 -2.249 5.131 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -21.439 -1.269 6.401 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -20.390 0.909 4.483 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -19.403 0.174 5.768 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -18.834 0.144 4.082 1.00 0.00 H new ATOM 83 N SER A 7 -17.205 -2.769 4.095 1.00 0.00 N ATOM 84 CA SER A 7 -16.138 -2.935 3.115 1.00 0.00 C ATOM 85 C SER A 7 -15.477 -4.303 3.251 1.00 0.00 C ATOM 86 O SER A 7 -14.866 -4.609 4.275 1.00 0.00 O ATOM 87 CB SER A 7 -15.092 -1.831 3.279 1.00 0.00 C ATOM 88 OG SER A 7 -13.903 -2.145 2.575 1.00 0.00 O ATOM 0 H SER A 7 -16.898 -2.818 5.066 1.00 0.00 H new ATOM 0 HA SER A 7 -16.579 -2.865 2.121 1.00 0.00 H new ATOM 0 HB2 SER A 7 -15.496 -0.887 2.914 1.00 0.00 H new ATOM 0 HB3 SER A 7 -14.866 -1.694 4.337 1.00 0.00 H new ATOM 0 HG SER A 7 -13.126 -1.933 3.134 1.00 0.00 H new ATOM 94 N SER A 8 -15.602 -5.120 2.210 1.00 0.00 N ATOM 95 CA SER A 8 -15.016 -6.455 2.209 1.00 0.00 C ATOM 96 C SER A 8 -14.349 -6.750 0.869 1.00 0.00 C ATOM 97 O SER A 8 -15.019 -6.855 -0.159 1.00 0.00 O ATOM 98 CB SER A 8 -16.087 -7.506 2.505 1.00 0.00 C ATOM 99 OG SER A 8 -15.513 -8.681 3.052 1.00 0.00 O ATOM 0 H SER A 8 -16.105 -4.880 1.355 1.00 0.00 H new ATOM 0 HA SER A 8 -14.257 -6.495 2.990 1.00 0.00 H new ATOM 0 HB2 SER A 8 -16.819 -7.097 3.201 1.00 0.00 H new ATOM 0 HB3 SER A 8 -16.622 -7.752 1.588 1.00 0.00 H new ATOM 0 HG SER A 8 -16.219 -9.336 3.234 1.00 0.00 H new ATOM 105 N CYS A 9 -13.025 -6.877 0.887 1.00 0.00 N ATOM 106 CA CYS A 9 -12.266 -7.154 -0.329 1.00 0.00 C ATOM 107 C CYS A 9 -11.263 -8.285 -0.105 1.00 0.00 C ATOM 108 O CYS A 9 -10.825 -8.521 1.021 1.00 0.00 O ATOM 109 CB CYS A 9 -11.535 -5.893 -0.792 1.00 0.00 C ATOM 110 SG CYS A 9 -11.733 -5.527 -2.568 1.00 0.00 S ATOM 0 H CYS A 9 -12.456 -6.793 1.729 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.968 -7.467 -1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -11.898 -5.043 -0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -10.473 -5.999 -0.570 1.00 0.00 H new ATOM 115 N PRO A 10 -10.884 -9.002 -1.181 1.00 0.00 N ATOM 116 CA PRO A 10 -9.938 -10.102 -1.106 1.00 0.00 C ATOM 117 C PRO A 10 -8.501 -9.644 -1.333 1.00 0.00 C ATOM 118 O PRO A 10 -8.260 -8.505 -1.737 1.00 0.00 O ATOM 119 CB PRO A 10 -10.399 -11.016 -2.239 1.00 0.00 C ATOM 120 CG PRO A 10 -11.058 -10.116 -3.243 1.00 0.00 C ATOM 121 CD PRO A 10 -11.349 -8.797 -2.560 1.00 0.00 C ATOM 0 HA PRO A 10 -9.927 -10.579 -0.126 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.556 -11.546 -2.682 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.095 -11.772 -1.874 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.408 -9.965 -4.105 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.979 -10.566 -3.613 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.822 -7.973 -3.041 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.412 -8.557 -2.592 1.00 0.00 H new ATOM 129 N SER A 11 -7.550 -10.538 -1.071 1.00 0.00 N ATOM 130 CA SER A 11 -6.134 -10.228 -1.244 1.00 0.00 C ATOM 131 C SER A 11 -5.749 -8.981 -0.454 1.00 0.00 C ATOM 132 O SER A 11 -6.453 -8.578 0.472 1.00 0.00 O ATOM 133 CB SER A 11 -5.807 -10.027 -2.726 1.00 0.00 C ATOM 134 OG SER A 11 -6.824 -10.567 -3.552 1.00 0.00 O ATOM 0 H SER A 11 -7.735 -11.484 -0.738 1.00 0.00 H new ATOM 0 HA SER A 11 -5.557 -11.071 -0.864 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.691 -8.963 -2.935 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.854 -10.503 -2.959 1.00 0.00 H new ATOM 0 HG SER A 11 -6.591 -10.424 -4.493 1.00 0.00 H new ATOM 140 N SER A 12 -4.627 -8.372 -0.828 1.00 0.00 N ATOM 141 CA SER A 12 -4.149 -7.170 -0.156 1.00 0.00 C ATOM 142 C SER A 12 -4.806 -5.925 -0.747 1.00 0.00 C ATOM 143 O SER A 12 -4.308 -5.347 -1.713 1.00 0.00 O ATOM 144 CB SER A 12 -2.628 -7.064 -0.277 1.00 0.00 C ATOM 145 OG SER A 12 -2.210 -7.230 -1.622 1.00 0.00 O ATOM 0 H SER A 12 -4.033 -8.692 -1.593 1.00 0.00 H new ATOM 0 HA SER A 12 -4.418 -7.238 0.898 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.297 -6.093 0.093 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.157 -7.821 0.350 1.00 0.00 H new ATOM 0 HG SER A 12 -2.752 -6.660 -2.206 1.00 0.00 H new ATOM 151 N ASP A 13 -5.929 -5.520 -0.161 1.00 0.00 N ATOM 152 CA ASP A 13 -6.655 -4.347 -0.632 1.00 0.00 C ATOM 153 C ASP A 13 -6.765 -3.293 0.466 1.00 0.00 C ATOM 154 O ASP A 13 -6.971 -3.618 1.635 1.00 0.00 O ATOM 155 CB ASP A 13 -8.050 -4.748 -1.115 1.00 0.00 C ATOM 156 CG ASP A 13 -8.285 -4.382 -2.567 1.00 0.00 C ATOM 157 OD1 ASP A 13 -7.528 -4.872 -3.433 1.00 0.00 O ATOM 158 OD2 ASP A 13 -9.224 -3.607 -2.840 1.00 0.00 O ATOM 0 H ASP A 13 -6.355 -5.987 0.640 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.099 -3.916 -1.464 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.181 -5.823 -0.988 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.801 -4.260 -0.494 1.00 0.00 H new ATOM 163 N THR A 14 -6.624 -2.029 0.078 1.00 0.00 N ATOM 164 CA THR A 14 -6.706 -0.921 1.024 1.00 0.00 C ATOM 165 C THR A 14 -8.111 -0.329 1.060 1.00 0.00 C ATOM 166 O THR A 14 -8.894 -0.504 0.125 1.00 0.00 O ATOM 167 CB THR A 14 -5.699 0.193 0.672 1.00 0.00 C ATOM 168 OG1 THR A 14 -5.956 1.356 1.467 1.00 0.00 O ATOM 169 CG2 THR A 14 -5.785 0.553 -0.804 1.00 0.00 C ATOM 0 H THR A 14 -6.452 -1.746 -0.887 1.00 0.00 H new ATOM 0 HA THR A 14 -6.462 -1.325 2.006 1.00 0.00 H new ATOM 0 HB THR A 14 -4.695 -0.176 0.883 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.311 2.058 1.238 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.066 1.341 -1.029 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.560 -0.327 -1.407 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.791 0.903 -1.035 1.00 0.00 H new ATOM 177 N CYS A 15 -8.420 0.372 2.148 1.00 0.00 N ATOM 178 CA CYS A 15 -9.729 0.992 2.318 1.00 0.00 C ATOM 179 C CYS A 15 -9.781 2.360 1.647 1.00 0.00 C ATOM 180 O CYS A 15 -8.989 3.250 1.962 1.00 0.00 O ATOM 181 CB CYS A 15 -10.060 1.131 3.805 1.00 0.00 C ATOM 182 SG CYS A 15 -11.683 0.449 4.272 1.00 0.00 S ATOM 0 H CYS A 15 -7.779 0.524 2.927 1.00 0.00 H new ATOM 0 HA CYS A 15 -10.469 0.348 1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.286 0.630 4.387 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -10.030 2.186 4.076 1.00 0.00 H new ATOM 187 N CYS A 16 -10.724 2.520 0.725 1.00 0.00 N ATOM 188 CA CYS A 16 -10.892 3.779 0.008 1.00 0.00 C ATOM 189 C CYS A 16 -12.309 4.311 0.189 1.00 0.00 C ATOM 190 O CYS A 16 -13.240 3.876 -0.490 1.00 0.00 O ATOM 191 CB CYS A 16 -10.587 3.590 -1.479 1.00 0.00 C ATOM 192 SG CYS A 16 -9.963 5.077 -2.298 1.00 0.00 S ATOM 0 H CYS A 16 -11.385 1.792 0.456 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.192 4.505 0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.853 2.792 -1.590 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -11.494 3.262 -1.986 1.00 0.00 H new ATOM 0 HG CYS A 16 -9.693 4.807 -3.541 1.00 0.00 H new ATOM 198 N GLN A 17 -12.466 5.252 1.113 1.00 0.00 N ATOM 199 CA GLN A 17 -13.769 5.842 1.392 1.00 0.00 C ATOM 200 C GLN A 17 -13.963 7.133 0.604 1.00 0.00 C ATOM 201 O GLN A 17 -13.181 8.075 0.733 1.00 0.00 O ATOM 202 CB GLN A 17 -13.915 6.113 2.889 1.00 0.00 C ATOM 203 CG GLN A 17 -15.308 6.572 3.291 1.00 0.00 C ATOM 204 CD GLN A 17 -15.289 7.572 4.431 1.00 0.00 C ATOM 205 OE1 GLN A 17 -16.086 7.484 5.365 1.00 0.00 O ATOM 206 NE2 GLN A 17 -14.375 8.533 4.361 1.00 0.00 N ATOM 0 H GLN A 17 -11.705 5.623 1.682 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.537 5.134 1.082 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -13.667 5.206 3.440 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -13.192 6.873 3.185 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.801 7.020 2.428 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -15.901 5.706 3.583 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -13.733 8.570 3.569 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -14.315 9.234 5.099 1.00 0.00 H new ATOM 215 N LEU A 18 -15.014 7.167 -0.210 1.00 0.00 N ATOM 216 CA LEU A 18 -15.317 8.343 -1.020 1.00 0.00 C ATOM 217 C LEU A 18 -16.136 9.353 -0.223 1.00 0.00 C ATOM 218 O LEU A 18 -16.920 8.980 0.651 1.00 0.00 O ATOM 219 CB LEU A 18 -16.078 7.940 -2.287 1.00 0.00 C ATOM 220 CG LEU A 18 -16.005 6.455 -2.653 1.00 0.00 C ATOM 221 CD1 LEU A 18 -17.078 6.104 -3.673 1.00 0.00 C ATOM 222 CD2 LEU A 18 -14.625 6.104 -3.189 1.00 0.00 C ATOM 0 H LEU A 18 -15.670 6.394 -0.326 1.00 0.00 H new ATOM 0 HA LEU A 18 -14.373 8.807 -1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -17.125 8.215 -2.164 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -15.691 8.522 -3.123 1.00 0.00 H new ATOM 0 HG LEU A 18 -16.182 5.870 -1.751 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -17.011 5.045 -3.921 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -18.062 6.317 -3.254 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -16.931 6.698 -4.575 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -14.592 5.045 -3.444 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -14.419 6.698 -4.079 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -13.874 6.318 -2.428 1.00 0.00 H new ATOM 234 N THR A 19 -15.950 10.632 -0.532 1.00 0.00 N ATOM 235 CA THR A 19 -16.672 11.698 0.153 1.00 0.00 C ATOM 236 C THR A 19 -18.164 11.646 -0.167 1.00 0.00 C ATOM 237 O THR A 19 -18.968 12.333 0.462 1.00 0.00 O ATOM 238 CB THR A 19 -16.124 13.085 -0.232 1.00 0.00 C ATOM 239 OG1 THR A 19 -16.949 14.113 0.329 1.00 0.00 O ATOM 240 CG2 THR A 19 -16.068 13.243 -1.745 1.00 0.00 C ATOM 0 H THR A 19 -15.305 10.956 -1.253 1.00 0.00 H new ATOM 0 HA THR A 19 -16.527 11.542 1.222 1.00 0.00 H new ATOM 0 HB THR A 19 -15.113 13.174 0.166 1.00 0.00 H new ATOM 0 HG1 THR A 19 -17.662 13.705 0.864 1.00 0.00 H new ATOM 0 HG21 THR A 19 -15.678 14.230 -1.994 1.00 0.00 H new ATOM 0 HG22 THR A 19 -15.416 12.478 -2.167 1.00 0.00 H new ATOM 0 HG23 THR A 19 -17.070 13.134 -2.160 1.00 0.00 H new ATOM 248 N SER A 20 -18.524 10.827 -1.151 1.00 0.00 N ATOM 249 CA SER A 20 -19.917 10.684 -1.561 1.00 0.00 C ATOM 250 C SER A 20 -20.709 9.874 -0.540 1.00 0.00 C ATOM 251 O SER A 20 -21.914 9.672 -0.696 1.00 0.00 O ATOM 252 CB SER A 20 -20.000 10.013 -2.933 1.00 0.00 C ATOM 253 OG SER A 20 -21.265 10.235 -3.533 1.00 0.00 O ATOM 0 H SER A 20 -17.869 10.251 -1.680 1.00 0.00 H new ATOM 0 HA SER A 20 -20.353 11.681 -1.622 1.00 0.00 H new ATOM 0 HB2 SER A 20 -19.214 10.402 -3.580 1.00 0.00 H new ATOM 0 HB3 SER A 20 -19.826 8.942 -2.829 1.00 0.00 H new ATOM 0 HG SER A 20 -21.970 10.124 -2.861 1.00 0.00 H new ATOM 259 N GLY A 21 -20.027 9.410 0.502 1.00 0.00 N ATOM 260 CA GLY A 21 -20.686 8.626 1.531 1.00 0.00 C ATOM 261 C GLY A 21 -20.761 7.155 1.174 1.00 0.00 C ATOM 262 O GLY A 21 -21.836 6.555 1.203 1.00 0.00 O ATOM 0 H GLY A 21 -19.030 9.563 0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -20.149 8.742 2.473 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -21.693 9.011 1.689 1.00 0.00 H new ATOM 266 N GLU A 22 -19.615 6.573 0.831 1.00 0.00 N ATOM 267 CA GLU A 22 -19.551 5.164 0.462 1.00 0.00 C ATOM 268 C GLU A 22 -18.153 4.603 0.709 1.00 0.00 C ATOM 269 O GLU A 22 -17.155 5.308 0.562 1.00 0.00 O ATOM 270 CB GLU A 22 -19.943 4.986 -1.008 1.00 0.00 C ATOM 271 CG GLU A 22 -19.519 3.653 -1.604 1.00 0.00 C ATOM 272 CD GLU A 22 -20.574 3.061 -2.518 1.00 0.00 C ATOM 273 OE1 GLU A 22 -20.726 3.561 -3.652 1.00 0.00 O ATOM 274 OE2 GLU A 22 -21.248 2.096 -2.099 1.00 0.00 O ATOM 0 H GLU A 22 -18.718 7.057 0.801 1.00 0.00 H new ATOM 0 HA GLU A 22 -20.255 4.612 1.085 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -21.025 5.086 -1.100 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -19.498 5.792 -1.592 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -18.593 3.787 -2.163 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -19.306 2.950 -0.798 1.00 0.00 H new ATOM 281 N TRP A 23 -18.092 3.329 1.081 1.00 0.00 N ATOM 282 CA TRP A 23 -16.819 2.669 1.347 1.00 0.00 C ATOM 283 C TRP A 23 -16.487 1.669 0.245 1.00 0.00 C ATOM 284 O TRP A 23 -17.266 0.758 -0.035 1.00 0.00 O ATOM 285 CB TRP A 23 -16.862 1.958 2.700 1.00 0.00 C ATOM 286 CG TRP A 23 -16.878 2.897 3.866 1.00 0.00 C ATOM 287 CD1 TRP A 23 -17.948 3.605 4.334 1.00 0.00 C ATOM 288 CD2 TRP A 23 -15.772 3.235 4.712 1.00 0.00 C ATOM 289 NE1 TRP A 23 -17.576 4.361 5.420 1.00 0.00 N ATOM 290 CE2 TRP A 23 -16.245 4.150 5.671 1.00 0.00 C ATOM 291 CE3 TRP A 23 -14.429 2.850 4.752 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -15.421 4.686 6.658 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -13.613 3.383 5.732 1.00 0.00 C ATOM 294 CH2 TRP A 23 -14.111 4.291 6.673 1.00 0.00 C ATOM 0 H TRP A 23 -18.910 2.732 1.205 1.00 0.00 H new ATOM 0 HA TRP A 23 -16.040 3.431 1.370 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -17.748 1.325 2.741 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -15.996 1.301 2.784 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -18.942 3.575 3.912 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -18.190 4.978 5.952 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -14.036 2.149 4.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -15.802 5.388 7.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.573 3.094 5.772 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.448 4.688 7.427 1.00 0.00 H new ATOM 305 N GLY A 24 -15.326 1.845 -0.377 1.00 0.00 N ATOM 306 CA GLY A 24 -14.913 0.950 -1.442 1.00 0.00 C ATOM 307 C GLY A 24 -13.466 0.515 -1.313 1.00 0.00 C ATOM 308 O GLY A 24 -12.602 1.312 -0.947 1.00 0.00 O ATOM 0 H GLY A 24 -14.664 2.591 -0.163 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.555 0.069 -1.440 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.055 1.445 -2.403 1.00 0.00 H new ATOM 312 N CYS A 25 -13.203 -0.750 -1.618 1.00 0.00 N ATOM 313 CA CYS A 25 -11.852 -1.291 -1.539 1.00 0.00 C ATOM 314 C CYS A 25 -11.087 -1.015 -2.830 1.00 0.00 C ATOM 315 O CYS A 25 -11.670 -1.007 -3.915 1.00 0.00 O ATOM 316 CB CYS A 25 -11.897 -2.796 -1.275 1.00 0.00 C ATOM 317 SG CYS A 25 -12.713 -3.754 -2.591 1.00 0.00 S ATOM 0 H CYS A 25 -13.908 -1.421 -1.923 1.00 0.00 H new ATOM 0 HA CYS A 25 -11.336 -0.800 -0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -10.878 -3.163 -1.150 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -12.417 -2.974 -0.334 1.00 0.00 H new ATOM 322 N CYS A 26 -9.783 -0.788 -2.708 1.00 0.00 N ATOM 323 CA CYS A 26 -8.947 -0.509 -3.872 1.00 0.00 C ATOM 324 C CYS A 26 -7.602 -1.223 -3.764 1.00 0.00 C ATOM 325 O CYS A 26 -7.125 -1.496 -2.663 1.00 0.00 O ATOM 326 CB CYS A 26 -8.730 0.998 -4.016 1.00 0.00 C ATOM 327 SG CYS A 26 -10.215 1.914 -4.491 1.00 0.00 S ATOM 0 H CYS A 26 -9.283 -0.791 -1.819 1.00 0.00 H new ATOM 0 HA CYS A 26 -9.462 -0.883 -4.757 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -8.359 1.393 -3.070 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.954 1.173 -4.761 1.00 0.00 H new ATOM 0 HG CYS A 26 -11.241 1.116 -4.476 1.00 0.00 H new ATOM 333 N PRO A 27 -6.966 -1.535 -4.909 1.00 0.00 N ATOM 334 CA PRO A 27 -5.668 -2.218 -4.928 1.00 0.00 C ATOM 335 C PRO A 27 -4.573 -1.381 -4.275 1.00 0.00 C ATOM 336 O PRO A 27 -4.242 -0.294 -4.751 1.00 0.00 O ATOM 337 CB PRO A 27 -5.378 -2.415 -6.421 1.00 0.00 C ATOM 338 CG PRO A 27 -6.226 -1.404 -7.115 1.00 0.00 C ATOM 339 CD PRO A 27 -7.456 -1.246 -6.269 1.00 0.00 C ATOM 0 HA PRO A 27 -5.691 -3.152 -4.367 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.322 -2.262 -6.641 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -5.628 -3.426 -6.742 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.698 -0.456 -7.217 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -6.484 -1.735 -8.121 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -7.870 -0.240 -6.343 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -8.243 -1.937 -6.569 1.00 0.00 H new ATOM 347 N ILE A 28 -4.022 -1.891 -3.178 1.00 0.00 N ATOM 348 CA ILE A 28 -2.973 -1.194 -2.448 1.00 0.00 C ATOM 349 C ILE A 28 -1.816 -0.805 -3.358 1.00 0.00 C ATOM 350 O ILE A 28 -1.601 -1.409 -4.410 1.00 0.00 O ATOM 351 CB ILE A 28 -2.422 -2.041 -1.288 1.00 0.00 C ATOM 352 CG1 ILE A 28 -1.711 -3.282 -1.826 1.00 0.00 C ATOM 353 CG2 ILE A 28 -3.538 -2.422 -0.334 1.00 0.00 C ATOM 354 CD1 ILE A 28 -0.960 -4.057 -0.767 1.00 0.00 C ATOM 0 H ILE A 28 -4.288 -2.789 -2.775 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.436 -0.293 -2.046 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.694 -1.447 -0.735 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -2.446 -3.938 -2.292 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.013 -2.980 -2.607 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.131 -3.021 0.481 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.994 -1.519 0.072 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -4.292 -3.000 -0.868 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -0.481 -4.924 -1.222 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -0.201 -3.417 -0.317 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.656 -4.390 0.003 1.00 0.00 H new ATOM 366 N PRO A 29 -1.061 0.222 -2.954 1.00 0.00 N ATOM 367 CA PRO A 29 0.082 0.737 -3.699 1.00 0.00 C ATOM 368 C PRO A 29 1.357 -0.038 -3.390 1.00 0.00 C ATOM 369 O PRO A 29 2.377 0.550 -3.028 1.00 0.00 O ATOM 370 CB PRO A 29 0.202 2.183 -3.181 1.00 0.00 C ATOM 371 CG PRO A 29 -0.928 2.363 -2.214 1.00 0.00 C ATOM 372 CD PRO A 29 -1.259 0.994 -1.733 1.00 0.00 C ATOM 0 HA PRO A 29 -0.052 0.658 -4.778 1.00 0.00 H new ATOM 0 HB2 PRO A 29 1.164 2.346 -2.694 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.134 2.899 -4.000 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.638 3.010 -1.387 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -1.788 2.828 -2.696 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.601 0.669 -0.927 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -2.281 0.923 -1.360 1.00 0.00 H new ATOM 380 N GLU A 30 1.290 -1.360 -3.520 1.00 0.00 N ATOM 381 CA GLU A 30 2.440 -2.213 -3.238 1.00 0.00 C ATOM 382 C GLU A 30 2.917 -1.994 -1.806 1.00 0.00 C ATOM 383 O GLU A 30 4.059 -1.593 -1.573 1.00 0.00 O ATOM 384 CB GLU A 30 3.578 -1.926 -4.222 1.00 0.00 C ATOM 385 CG GLU A 30 3.142 -1.927 -5.678 1.00 0.00 C ATOM 386 CD GLU A 30 3.281 -0.564 -6.329 1.00 0.00 C ATOM 387 OE1 GLU A 30 4.413 -0.204 -6.719 1.00 0.00 O ATOM 388 OE2 GLU A 30 2.260 0.144 -6.449 1.00 0.00 O ATOM 0 H GLU A 30 0.454 -1.863 -3.818 1.00 0.00 H new ATOM 0 HA GLU A 30 2.136 -3.253 -3.355 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.016 -0.957 -3.984 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.361 -2.672 -4.086 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.738 -2.652 -6.232 1.00 0.00 H new ATOM 0 HG3 GLU A 30 2.104 -2.252 -5.742 1.00 0.00 H new ATOM 395 N ALA A 31 2.028 -2.248 -0.850 1.00 0.00 N ATOM 396 CA ALA A 31 2.349 -2.067 0.561 1.00 0.00 C ATOM 397 C ALA A 31 3.060 -3.291 1.128 1.00 0.00 C ATOM 398 O ALA A 31 3.160 -4.326 0.467 1.00 0.00 O ATOM 399 CB ALA A 31 1.084 -1.778 1.355 1.00 0.00 C ATOM 0 H ALA A 31 1.080 -2.580 -1.027 1.00 0.00 H new ATOM 0 HA ALA A 31 3.025 -1.216 0.646 1.00 0.00 H new ATOM 0 HB1 ALA A 31 1.337 -1.645 2.407 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.616 -0.869 0.976 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.391 -2.613 1.251 1.00 0.00 H new ATOM 405 N VAL A 32 3.554 -3.164 2.356 1.00 0.00 N ATOM 406 CA VAL A 32 4.258 -4.258 3.017 1.00 0.00 C ATOM 407 C VAL A 32 3.311 -5.061 3.905 1.00 0.00 C ATOM 408 O VAL A 32 2.511 -4.494 4.650 1.00 0.00 O ATOM 409 CB VAL A 32 5.436 -3.735 3.865 1.00 0.00 C ATOM 410 CG1 VAL A 32 4.950 -2.743 4.911 1.00 0.00 C ATOM 411 CG2 VAL A 32 6.178 -4.890 4.520 1.00 0.00 C ATOM 0 H VAL A 32 3.480 -2.313 2.914 1.00 0.00 H new ATOM 0 HA VAL A 32 4.650 -4.907 2.234 1.00 0.00 H new ATOM 0 HB VAL A 32 6.129 -3.215 3.203 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.798 -2.388 5.497 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.471 -1.898 4.416 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.233 -3.232 5.570 1.00 0.00 H new ATOM 0 HG21 VAL A 32 7.005 -4.501 5.114 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.495 -5.441 5.166 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.566 -5.557 3.750 1.00 0.00 H new ATOM 421 N CYS A 33 3.407 -6.384 3.819 1.00 0.00 N ATOM 422 CA CYS A 33 2.558 -7.266 4.613 1.00 0.00 C ATOM 423 C CYS A 33 3.329 -8.499 5.073 1.00 0.00 C ATOM 424 O CYS A 33 3.668 -9.367 4.268 1.00 0.00 O ATOM 425 CB CYS A 33 1.330 -7.691 3.807 1.00 0.00 C ATOM 426 SG CYS A 33 1.351 -7.147 2.084 1.00 0.00 S ATOM 0 H CYS A 33 4.064 -6.869 3.208 1.00 0.00 H new ATOM 0 HA CYS A 33 2.232 -6.714 5.495 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.251 -8.778 3.832 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.437 -7.295 4.291 1.00 0.00 H new ATOM 0 HG CYS A 33 0.272 -7.557 1.486 1.00 0.00 H new ATOM 432 N CYS A 34 3.602 -8.569 6.372 1.00 0.00 N ATOM 433 CA CYS A 34 4.331 -9.697 6.941 1.00 0.00 C ATOM 434 C CYS A 34 3.670 -10.175 8.229 1.00 0.00 C ATOM 435 O CYS A 34 2.646 -9.636 8.651 1.00 0.00 O ATOM 436 CB CYS A 34 5.784 -9.307 7.214 1.00 0.00 C ATOM 437 SG CYS A 34 6.245 -7.659 6.588 1.00 0.00 S ATOM 0 H CYS A 34 3.329 -7.858 7.050 1.00 0.00 H new ATOM 0 HA CYS A 34 4.312 -10.513 6.218 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.961 -9.337 8.289 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.439 -10.051 6.762 1.00 0.00 H new ATOM 442 N SER A 35 4.262 -11.191 8.849 1.00 0.00 N ATOM 443 CA SER A 35 3.730 -11.744 10.089 1.00 0.00 C ATOM 444 C SER A 35 4.847 -11.970 11.104 1.00 0.00 C ATOM 445 O SER A 35 5.947 -11.435 10.957 1.00 0.00 O ATOM 446 CB SER A 35 3.001 -13.061 9.811 1.00 0.00 C ATOM 447 OG SER A 35 3.904 -14.152 9.783 1.00 0.00 O ATOM 0 H SER A 35 5.110 -11.648 8.513 1.00 0.00 H new ATOM 0 HA SER A 35 3.023 -11.027 10.507 1.00 0.00 H new ATOM 0 HB2 SER A 35 2.246 -13.230 10.579 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.477 -12.995 8.858 1.00 0.00 H new ATOM 0 HG SER A 35 3.411 -14.980 9.605 1.00 0.00 H new ATOM 453 N ASP A 36 4.555 -12.764 12.132 1.00 0.00 N ATOM 454 CA ASP A 36 5.528 -13.068 13.178 1.00 0.00 C ATOM 455 C ASP A 36 5.905 -11.812 13.961 1.00 0.00 C ATOM 456 O ASP A 36 6.941 -11.774 14.626 1.00 0.00 O ATOM 457 CB ASP A 36 6.782 -13.707 12.574 1.00 0.00 C ATOM 458 CG ASP A 36 7.133 -15.028 13.231 1.00 0.00 C ATOM 459 OD1 ASP A 36 7.151 -15.084 14.479 1.00 0.00 O ATOM 460 OD2 ASP A 36 7.389 -16.005 12.498 1.00 0.00 O ATOM 0 H ASP A 36 3.647 -13.210 12.263 1.00 0.00 H new ATOM 0 HA ASP A 36 5.067 -13.775 13.868 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.627 -13.865 11.507 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.622 -13.019 12.676 1.00 0.00 H new ATOM 465 N HIS A 37 5.056 -10.791 13.886 1.00 0.00 N ATOM 466 CA HIS A 37 5.301 -9.539 14.596 1.00 0.00 C ATOM 467 C HIS A 37 4.030 -8.689 14.666 1.00 0.00 C ATOM 468 O HIS A 37 2.931 -9.219 14.830 1.00 0.00 O ATOM 469 CB HIS A 37 6.436 -8.756 13.925 1.00 0.00 C ATOM 470 CG HIS A 37 6.284 -8.604 12.441 1.00 0.00 C ATOM 471 ND1 HIS A 37 7.359 -8.461 11.590 1.00 0.00 N ATOM 472 CD2 HIS A 37 5.179 -8.565 11.657 1.00 0.00 C ATOM 473 CE1 HIS A 37 6.922 -8.340 10.348 1.00 0.00 C ATOM 474 NE2 HIS A 37 5.605 -8.400 10.362 1.00 0.00 N ATOM 0 H HIS A 37 4.194 -10.806 13.342 1.00 0.00 H new ATOM 0 HA HIS A 37 5.601 -9.781 15.616 1.00 0.00 H new ATOM 0 HB2 HIS A 37 6.495 -7.766 14.376 1.00 0.00 H new ATOM 0 HB3 HIS A 37 7.381 -9.258 14.133 1.00 0.00 H new ATOM 0 HD1 HIS A 37 8.339 -8.450 11.874 1.00 0.00 H new ATOM 0 HD2 HIS A 37 4.155 -8.648 11.989 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.539 -8.213 9.471 1.00 0.00 H new ATOM 483 N GLN A 38 4.185 -7.371 14.546 1.00 0.00 N ATOM 484 CA GLN A 38 3.048 -6.457 14.603 1.00 0.00 C ATOM 485 C GLN A 38 2.345 -6.362 13.249 1.00 0.00 C ATOM 486 O GLN A 38 1.971 -5.275 12.810 1.00 0.00 O ATOM 487 CB GLN A 38 3.509 -5.068 15.051 1.00 0.00 C ATOM 488 CG GLN A 38 2.591 -4.427 16.079 1.00 0.00 C ATOM 489 CD GLN A 38 2.923 -4.849 17.497 1.00 0.00 C ATOM 490 OE1 GLN A 38 3.822 -4.293 18.128 1.00 0.00 O ATOM 491 NE2 GLN A 38 2.197 -5.839 18.005 1.00 0.00 N ATOM 0 H GLN A 38 5.086 -6.914 14.409 1.00 0.00 H new ATOM 0 HA GLN A 38 2.336 -6.851 15.328 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.513 -5.144 15.469 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.576 -4.417 14.179 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.663 -3.342 16.000 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.558 -4.695 15.856 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.461 -6.271 17.446 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.375 -6.167 18.954 1.00 0.00 H new ATOM 500 N HIS A 39 2.165 -7.510 12.601 1.00 0.00 N ATOM 501 CA HIS A 39 1.500 -7.564 11.302 1.00 0.00 C ATOM 502 C HIS A 39 2.168 -6.619 10.300 1.00 0.00 C ATOM 503 O HIS A 39 3.373 -6.709 10.062 1.00 0.00 O ATOM 504 CB HIS A 39 0.016 -7.226 11.459 1.00 0.00 C ATOM 505 CG HIS A 39 -0.893 -8.163 10.724 1.00 0.00 C ATOM 506 ND1 HIS A 39 -0.825 -8.366 9.362 1.00 0.00 N ATOM 507 CD2 HIS A 39 -1.895 -8.958 11.171 1.00 0.00 C ATOM 508 CE1 HIS A 39 -1.746 -9.243 9.002 1.00 0.00 C ATOM 509 NE2 HIS A 39 -2.406 -9.617 10.081 1.00 0.00 N ATOM 0 H HIS A 39 2.471 -8.417 12.955 1.00 0.00 H new ATOM 0 HA HIS A 39 1.590 -8.577 10.911 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.241 -7.240 12.518 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.157 -6.211 11.102 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.229 -9.055 12.193 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -1.927 -9.593 7.997 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -3.173 -10.289 10.102 1.00 0.00 H new ATOM 518 N CYS A 40 1.385 -5.715 9.710 1.00 0.00 N ATOM 519 CA CYS A 40 1.910 -4.765 8.735 1.00 0.00 C ATOM 520 C CYS A 40 3.030 -3.921 9.336 1.00 0.00 C ATOM 521 O CYS A 40 2.988 -3.563 10.514 1.00 0.00 O ATOM 522 CB CYS A 40 0.792 -3.854 8.225 1.00 0.00 C ATOM 523 SG CYS A 40 -0.498 -3.512 9.445 1.00 0.00 S ATOM 0 H CYS A 40 0.386 -5.623 9.892 1.00 0.00 H new ATOM 0 HA CYS A 40 2.318 -5.335 7.900 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.228 -2.910 7.899 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.335 -4.314 7.349 1.00 0.00 H new ATOM 0 HG CYS A 40 -1.396 -2.732 8.920 1.00 0.00 H new ATOM 529 N CYS A 41 4.028 -3.605 8.516 1.00 0.00 N ATOM 530 CA CYS A 41 5.161 -2.799 8.958 1.00 0.00 C ATOM 531 C CYS A 41 4.977 -1.339 8.550 1.00 0.00 C ATOM 532 O CYS A 41 4.347 -1.048 7.534 1.00 0.00 O ATOM 533 CB CYS A 41 6.462 -3.343 8.364 1.00 0.00 C ATOM 534 SG CYS A 41 7.617 -4.026 9.595 1.00 0.00 S ATOM 0 H CYS A 41 4.075 -3.896 7.539 1.00 0.00 H new ATOM 0 HA CYS A 41 5.214 -2.854 10.045 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.220 -4.120 7.639 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.962 -2.543 7.818 1.00 0.00 H new ATOM 539 N PRO A 42 5.530 -0.396 9.336 1.00 0.00 N ATOM 540 CA PRO A 42 5.420 1.036 9.039 1.00 0.00 C ATOM 541 C PRO A 42 6.033 1.390 7.688 1.00 0.00 C ATOM 542 O PRO A 42 6.947 0.714 7.214 1.00 0.00 O ATOM 543 CB PRO A 42 6.199 1.710 10.175 1.00 0.00 C ATOM 544 CG PRO A 42 7.064 0.638 10.746 1.00 0.00 C ATOM 545 CD PRO A 42 6.302 -0.643 10.564 1.00 0.00 C ATOM 0 HA PRO A 42 4.380 1.358 8.978 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.797 2.542 9.803 1.00 0.00 H new ATOM 0 HB3 PRO A 42 5.524 2.115 10.929 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.025 0.597 10.234 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.272 0.823 11.800 1.00 0.00 H new ATOM 0 HD2 PRO A 42 6.969 -1.498 10.456 1.00 0.00 H new ATOM 0 HD3 PRO A 42 5.653 -0.851 11.414 1.00 0.00 H new ATOM 553 N GLN A 43 5.517 2.448 7.070 1.00 0.00 N ATOM 554 CA GLN A 43 6.004 2.893 5.768 1.00 0.00 C ATOM 555 C GLN A 43 7.513 3.113 5.789 1.00 0.00 C ATOM 556 O GLN A 43 8.026 3.882 6.602 1.00 0.00 O ATOM 557 CB GLN A 43 5.299 4.184 5.352 1.00 0.00 C ATOM 558 CG GLN A 43 4.681 4.120 3.965 1.00 0.00 C ATOM 559 CD GLN A 43 5.655 4.522 2.873 1.00 0.00 C ATOM 560 OE1 GLN A 43 5.694 3.909 1.806 1.00 0.00 O ATOM 561 NE2 GLN A 43 6.448 5.555 3.134 1.00 0.00 N ATOM 0 H GLN A 43 4.759 3.015 7.451 1.00 0.00 H new ATOM 0 HA GLN A 43 5.781 2.110 5.043 1.00 0.00 H new ATOM 0 HB2 GLN A 43 4.519 4.412 6.078 1.00 0.00 H new ATOM 0 HB3 GLN A 43 6.015 5.006 5.384 1.00 0.00 H new ATOM 0 HG2 GLN A 43 4.327 3.107 3.776 1.00 0.00 H new ATOM 0 HG3 GLN A 43 3.810 4.774 3.929 1.00 0.00 H new ATOM 0 HE21 GLN A 43 6.382 6.034 4.032 1.00 0.00 H new ATOM 0 HE22 GLN A 43 7.123 5.869 2.437 1.00 0.00 H new ATOM 570 N GLY A 44 8.219 2.437 4.886 1.00 0.00 N ATOM 571 CA GLY A 44 9.661 2.580 4.816 1.00 0.00 C ATOM 572 C GLY A 44 10.390 1.250 4.870 1.00 0.00 C ATOM 573 O GLY A 44 11.203 0.946 3.997 1.00 0.00 O ATOM 0 H GLY A 44 7.818 1.794 4.203 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.925 3.096 3.893 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.999 3.208 5.640 1.00 0.00 H new ATOM 577 N TYR A 45 10.105 0.460 5.902 1.00 0.00 N ATOM 578 CA TYR A 45 10.748 -0.839 6.071 1.00 0.00 C ATOM 579 C TYR A 45 9.942 -1.949 5.402 1.00 0.00 C ATOM 580 O TYR A 45 8.776 -1.763 5.054 1.00 0.00 O ATOM 581 CB TYR A 45 10.928 -1.150 7.559 1.00 0.00 C ATOM 582 CG TYR A 45 11.422 0.028 8.369 1.00 0.00 C ATOM 583 CD1 TYR A 45 12.782 0.259 8.535 1.00 0.00 C ATOM 584 CD2 TYR A 45 10.529 0.908 8.968 1.00 0.00 C ATOM 585 CE1 TYR A 45 13.238 1.334 9.275 1.00 0.00 C ATOM 586 CE2 TYR A 45 10.977 1.986 9.709 1.00 0.00 C ATOM 587 CZ TYR A 45 12.332 2.194 9.859 1.00 0.00 C ATOM 588 OH TYR A 45 12.783 3.265 10.596 1.00 0.00 O ATOM 0 H TYR A 45 9.434 0.697 6.633 1.00 0.00 H new ATOM 0 HA TYR A 45 11.726 -0.793 5.591 1.00 0.00 H new ATOM 0 HB2 TYR A 45 9.976 -1.488 7.969 1.00 0.00 H new ATOM 0 HB3 TYR A 45 11.632 -1.975 7.666 1.00 0.00 H new ATOM 0 HD1 TYR A 45 13.494 -0.412 8.079 1.00 0.00 H new ATOM 0 HD2 TYR A 45 9.467 0.747 8.853 1.00 0.00 H new ATOM 0 HE1 TYR A 45 14.298 1.499 9.395 1.00 0.00 H new ATOM 0 HE2 TYR A 45 10.270 2.661 10.168 1.00 0.00 H new ATOM 0 HH TYR A 45 12.017 3.772 10.938 1.00 0.00 H new ATOM 598 N THR A 46 10.576 -3.106 5.232 1.00 0.00 N ATOM 599 CA THR A 46 9.931 -4.258 4.612 1.00 0.00 C ATOM 600 C THR A 46 10.336 -5.547 5.320 1.00 0.00 C ATOM 601 O THR A 46 11.204 -5.538 6.192 1.00 0.00 O ATOM 602 CB THR A 46 10.286 -4.365 3.116 1.00 0.00 C ATOM 603 OG1 THR A 46 9.514 -5.404 2.501 1.00 0.00 O ATOM 604 CG2 THR A 46 11.769 -4.650 2.927 1.00 0.00 C ATOM 0 H THR A 46 11.541 -3.270 5.517 1.00 0.00 H new ATOM 0 HA THR A 46 8.854 -4.115 4.705 1.00 0.00 H new ATOM 0 HB THR A 46 10.053 -3.411 2.643 1.00 0.00 H new ATOM 0 HG1 THR A 46 9.745 -5.464 1.550 1.00 0.00 H new ATOM 0 HG21 THR A 46 11.993 -4.721 1.863 1.00 0.00 H new ATOM 0 HG22 THR A 46 12.354 -3.843 3.368 1.00 0.00 H new ATOM 0 HG23 THR A 46 12.024 -5.591 3.415 1.00 0.00 H new ATOM 612 N CYS A 47 9.703 -6.655 4.942 1.00 0.00 N ATOM 613 CA CYS A 47 10.003 -7.948 5.551 1.00 0.00 C ATOM 614 C CYS A 47 11.202 -8.606 4.877 1.00 0.00 C ATOM 615 O CYS A 47 11.407 -8.463 3.672 1.00 0.00 O ATOM 616 CB CYS A 47 8.786 -8.873 5.467 1.00 0.00 C ATOM 617 SG CYS A 47 7.266 -8.060 4.881 1.00 0.00 S ATOM 0 H CYS A 47 8.983 -6.684 4.220 1.00 0.00 H new ATOM 0 HA CYS A 47 10.248 -7.776 6.599 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.020 -9.703 4.800 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.599 -9.299 6.453 1.00 0.00 H new ATOM 622 N VAL A 48 11.991 -9.327 5.668 1.00 0.00 N ATOM 623 CA VAL A 48 13.171 -10.012 5.159 1.00 0.00 C ATOM 624 C VAL A 48 13.242 -11.432 5.702 1.00 0.00 C ATOM 625 O VAL A 48 12.319 -11.890 6.376 1.00 0.00 O ATOM 626 CB VAL A 48 14.465 -9.264 5.539 1.00 0.00 C ATOM 627 CG1 VAL A 48 14.550 -7.932 4.809 1.00 0.00 C ATOM 628 CG2 VAL A 48 14.541 -9.060 7.043 1.00 0.00 C ATOM 0 H VAL A 48 11.832 -9.451 6.668 1.00 0.00 H new ATOM 0 HA VAL A 48 13.085 -10.038 4.073 1.00 0.00 H new ATOM 0 HB VAL A 48 15.316 -9.873 5.233 1.00 0.00 H new ATOM 0 HG11 VAL A 48 15.470 -7.420 5.091 1.00 0.00 H new ATOM 0 HG12 VAL A 48 14.547 -8.106 3.733 1.00 0.00 H new ATOM 0 HG13 VAL A 48 13.694 -7.314 5.079 1.00 0.00 H new ATOM 0 HG21 VAL A 48 15.461 -8.531 7.292 1.00 0.00 H new ATOM 0 HG22 VAL A 48 13.684 -8.474 7.374 1.00 0.00 H new ATOM 0 HG23 VAL A 48 14.533 -10.029 7.542 1.00 0.00 H new ATOM 638 N ALA A 49 14.339 -12.123 5.408 1.00 0.00 N ATOM 639 CA ALA A 49 14.530 -13.491 5.874 1.00 0.00 C ATOM 640 C ALA A 49 14.192 -13.611 7.355 1.00 0.00 C ATOM 641 O ALA A 49 13.502 -14.540 7.774 1.00 0.00 O ATOM 642 CB ALA A 49 15.962 -13.932 5.630 1.00 0.00 C ATOM 0 H ALA A 49 15.109 -11.757 4.849 1.00 0.00 H new ATOM 0 HA ALA A 49 13.857 -14.140 5.314 1.00 0.00 H new ATOM 0 HB1 ALA A 49 16.093 -14.955 5.982 1.00 0.00 H new ATOM 0 HB2 ALA A 49 16.181 -13.885 4.563 1.00 0.00 H new ATOM 0 HB3 ALA A 49 16.643 -13.273 6.169 1.00 0.00 H new ATOM 648 N GLU A 50 14.683 -12.657 8.140 1.00 0.00 N ATOM 649 CA GLU A 50 14.436 -12.647 9.576 1.00 0.00 C ATOM 650 C GLU A 50 13.017 -12.187 9.885 1.00 0.00 C ATOM 651 O GLU A 50 12.316 -11.669 9.016 1.00 0.00 O ATOM 652 CB GLU A 50 15.445 -11.738 10.282 1.00 0.00 C ATOM 653 CG GLU A 50 16.885 -12.203 10.143 1.00 0.00 C ATOM 654 CD GLU A 50 17.541 -11.694 8.875 1.00 0.00 C ATOM 655 OE1 GLU A 50 17.691 -10.461 8.739 1.00 0.00 O ATOM 656 OE2 GLU A 50 17.905 -12.527 8.019 1.00 0.00 O ATOM 0 H GLU A 50 15.254 -11.881 7.805 1.00 0.00 H new ATOM 0 HA GLU A 50 14.554 -13.666 9.944 1.00 0.00 H new ATOM 0 HB2 GLU A 50 15.357 -10.729 9.878 1.00 0.00 H new ATOM 0 HB3 GLU A 50 15.191 -11.681 11.340 1.00 0.00 H new ATOM 0 HG2 GLU A 50 17.458 -11.863 11.006 1.00 0.00 H new ATOM 0 HG3 GLU A 50 16.914 -13.293 10.151 1.00 0.00 H new ATOM 663 N GLY A 51 12.600 -12.377 11.133 1.00 0.00 N ATOM 664 CA GLY A 51 11.268 -11.974 11.541 1.00 0.00 C ATOM 665 C GLY A 51 11.192 -10.497 11.879 1.00 0.00 C ATOM 666 O GLY A 51 10.361 -10.082 12.687 1.00 0.00 O ATOM 0 H GLY A 51 13.162 -12.804 11.869 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.562 -12.198 10.741 1.00 0.00 H new ATOM 0 HA3 GLY A 51 10.963 -12.559 12.409 1.00 0.00 H new ATOM 670 N GLN A 52 12.062 -9.703 11.260 1.00 0.00 N ATOM 671 CA GLN A 52 12.089 -8.265 11.503 1.00 0.00 C ATOM 672 C GLN A 52 11.963 -7.488 10.196 1.00 0.00 C ATOM 673 O GLN A 52 11.911 -8.075 9.115 1.00 0.00 O ATOM 674 CB GLN A 52 13.382 -7.872 12.219 1.00 0.00 C ATOM 675 CG GLN A 52 13.172 -7.417 13.654 1.00 0.00 C ATOM 676 CD GLN A 52 14.118 -6.304 14.057 1.00 0.00 C ATOM 677 OE1 GLN A 52 15.301 -6.325 13.716 1.00 0.00 O ATOM 678 NE2 GLN A 52 13.601 -5.321 14.785 1.00 0.00 N ATOM 0 H GLN A 52 12.756 -10.031 10.588 1.00 0.00 H new ATOM 0 HA GLN A 52 11.239 -8.014 12.137 1.00 0.00 H new ATOM 0 HB2 GLN A 52 14.063 -8.723 12.213 1.00 0.00 H new ATOM 0 HB3 GLN A 52 13.867 -7.071 11.661 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.144 -7.077 13.777 1.00 0.00 H new ATOM 0 HG3 GLN A 52 13.309 -8.266 14.324 1.00 0.00 H new ATOM 0 HE21 GLN A 52 12.615 -5.343 15.045 1.00 0.00 H new ATOM 0 HE22 GLN A 52 14.190 -4.544 15.084 1.00 0.00 H new ATOM 687 N CYS A 53 11.913 -6.162 10.304 1.00 0.00 N ATOM 688 CA CYS A 53 11.791 -5.304 9.132 1.00 0.00 C ATOM 689 C CYS A 53 13.084 -4.535 8.880 1.00 0.00 C ATOM 690 O CYS A 53 13.678 -3.979 9.804 1.00 0.00 O ATOM 691 CB CYS A 53 10.625 -4.328 9.309 1.00 0.00 C ATOM 692 SG CYS A 53 9.094 -4.843 8.467 1.00 0.00 S ATOM 0 H CYS A 53 11.955 -5.661 11.191 1.00 0.00 H new ATOM 0 HA CYS A 53 11.596 -5.938 8.267 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.421 -4.211 10.373 1.00 0.00 H new ATOM 0 HB3 CYS A 53 10.923 -3.350 8.932 1.00 0.00 H new ATOM 697 N GLN A 54 13.515 -4.509 7.622 1.00 0.00 N ATOM 698 CA GLN A 54 14.740 -3.808 7.247 1.00 0.00 C ATOM 699 C GLN A 54 14.422 -2.579 6.395 1.00 0.00 C ATOM 700 O GLN A 54 13.351 -2.487 5.797 1.00 0.00 O ATOM 701 CB GLN A 54 15.690 -4.766 6.508 1.00 0.00 C ATOM 702 CG GLN A 54 16.155 -4.276 5.145 1.00 0.00 C ATOM 703 CD GLN A 54 17.499 -3.574 5.203 1.00 0.00 C ATOM 704 OE1 GLN A 54 17.651 -2.457 4.709 1.00 0.00 O ATOM 705 NE2 GLN A 54 18.483 -4.228 5.809 1.00 0.00 N ATOM 0 H GLN A 54 13.035 -4.964 6.846 1.00 0.00 H new ATOM 0 HA GLN A 54 15.238 -3.461 8.153 1.00 0.00 H new ATOM 0 HB2 GLN A 54 16.565 -4.942 7.133 1.00 0.00 H new ATOM 0 HB3 GLN A 54 15.190 -5.726 6.382 1.00 0.00 H new ATOM 0 HG2 GLN A 54 16.221 -5.123 4.462 1.00 0.00 H new ATOM 0 HG3 GLN A 54 15.410 -3.593 4.735 1.00 0.00 H new ATOM 0 HE21 GLN A 54 18.313 -5.153 6.205 1.00 0.00 H new ATOM 0 HE22 GLN A 54 19.409 -3.806 5.879 1.00 0.00 H new ATOM 714 N LYS A 55 15.358 -1.634 6.356 1.00 0.00 N ATOM 715 CA LYS A 55 15.176 -0.404 5.591 1.00 0.00 C ATOM 716 C LYS A 55 15.166 -0.668 4.086 1.00 0.00 C ATOM 717 O LYS A 55 16.190 -0.536 3.416 1.00 0.00 O ATOM 718 CB LYS A 55 16.278 0.599 5.936 1.00 0.00 C ATOM 719 CG LYS A 55 15.964 2.022 5.500 1.00 0.00 C ATOM 720 CD LYS A 55 14.745 2.572 6.225 1.00 0.00 C ATOM 721 CE LYS A 55 13.625 2.905 5.254 1.00 0.00 C ATOM 722 NZ LYS A 55 14.108 3.725 4.109 1.00 0.00 N ATOM 0 H LYS A 55 16.251 -1.697 6.846 1.00 0.00 H new ATOM 0 HA LYS A 55 14.206 0.012 5.863 1.00 0.00 H new ATOM 0 HB2 LYS A 55 16.445 0.586 7.013 1.00 0.00 H new ATOM 0 HB3 LYS A 55 17.208 0.280 5.465 1.00 0.00 H new ATOM 0 HG2 LYS A 55 16.824 2.662 5.696 1.00 0.00 H new ATOM 0 HG3 LYS A 55 15.789 2.044 4.424 1.00 0.00 H new ATOM 0 HD2 LYS A 55 14.392 1.841 6.953 1.00 0.00 H new ATOM 0 HD3 LYS A 55 15.024 3.467 6.782 1.00 0.00 H new ATOM 0 HE2 LYS A 55 13.184 1.982 4.879 1.00 0.00 H new ATOM 0 HE3 LYS A 55 12.837 3.444 5.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 13.367 4.397 3.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 14.961 4.249 4.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 14.335 3.102 3.307 1.00 0.00 H new TER 736 LYS A 55