USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 270 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 ASN : amide:sc= -0.743 K(o=-1.6,f=-13!) USER MOD Set 1.2: A 7 ASN : amide:sc= -1.66! C(o=-1.6!,f=-4.6!) USER MOD Set 1.3: A 8 THR OG1 : rot 72:sc= 0.793 USER MOD Single : A 1 CYS N :NH3+ 152:sc= 0.238 (180deg=0.0205) USER MOD Single : A 2 THR OG1 : rot -26:sc= 0.919 USER MOD Single : A 5 ASN : amide:sc= -0.0749! K(o=-0.075!,f=-2) USER MOD Single : A 10 LYS NZ :NH3+ 163:sc= 1.27 (180deg=1.18) USER MOD Single : A 11 SER OG : rot 71:sc= 1.16 USER MOD Single : A 13 HIS : no HD1:sc= -2.87 K(o=-2.9,f=-1.8) USER MOD Single : A 21 TYR OH : rot 180:sc= 1 USER MOD Single : A 22 THR OG1 : rot -61:sc= 1.18 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0188 USER MOD Single : A 32 GLN : amide:sc= 0.62 K(o=0.62,f=-0.39) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.047) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.700 -6.587 -3.506 1.00 0.00 N ATOM 2 CA CYS A 1 4.934 -5.239 -4.024 1.00 0.00 C ATOM 3 C CYS A 1 4.872 -4.154 -2.929 1.00 0.00 C ATOM 4 O CYS A 1 4.633 -4.397 -1.744 1.00 0.00 O ATOM 5 CB CYS A 1 3.856 -4.888 -5.079 1.00 0.00 C ATOM 6 SG CYS A 1 3.530 -6.088 -6.404 1.00 0.00 S ATOM 0 H1 CYS A 1 4.290 -7.180 -4.255 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.602 -7.000 -3.192 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.042 -6.541 -2.702 1.00 0.00 H new ATOM 0 HA CYS A 1 5.936 -5.249 -4.452 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.919 -4.711 -4.551 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.141 -3.945 -5.546 1.00 0.00 H new ATOM 12 N THR A 2 5.039 -2.903 -3.370 1.00 0.00 N ATOM 13 CA THR A 2 4.777 -1.683 -2.607 1.00 0.00 C ATOM 14 C THR A 2 4.570 -0.492 -3.556 1.00 0.00 C ATOM 15 O THR A 2 5.083 -0.445 -4.675 1.00 0.00 O ATOM 16 CB THR A 2 5.848 -1.355 -1.560 1.00 0.00 C ATOM 17 OG1 THR A 2 6.275 -2.472 -0.814 1.00 0.00 O ATOM 18 CG2 THR A 2 5.420 -0.285 -0.551 1.00 0.00 C ATOM 0 H THR A 2 5.376 -2.707 -4.312 1.00 0.00 H new ATOM 0 HA THR A 2 3.862 -1.873 -2.045 1.00 0.00 H new ATOM 0 HB THR A 2 6.668 -0.981 -2.173 1.00 0.00 H new ATOM 0 HG1 THR A 2 5.559 -3.140 -0.786 1.00 0.00 H new ATOM 0 HG21 THR A 2 6.230 -0.108 0.157 1.00 0.00 H new ATOM 0 HG22 THR A 2 5.190 0.641 -1.078 1.00 0.00 H new ATOM 0 HG23 THR A 2 4.536 -0.626 -0.013 1.00 0.00 H new ATOM 26 N ARG A 3 3.861 0.509 -3.046 1.00 0.00 N ATOM 27 CA ARG A 3 3.620 1.826 -3.636 1.00 0.00 C ATOM 28 C ARG A 3 4.036 2.964 -2.653 1.00 0.00 C ATOM 29 O ARG A 3 3.194 3.764 -2.226 1.00 0.00 O ATOM 30 CB ARG A 3 2.139 1.785 -4.078 1.00 0.00 C ATOM 31 CG ARG A 3 1.515 3.116 -4.521 1.00 0.00 C ATOM 32 CD ARG A 3 0.383 3.497 -3.555 1.00 0.00 C ATOM 33 NE ARG A 3 -0.012 4.900 -3.763 1.00 0.00 N ATOM 34 CZ ARG A 3 0.651 5.964 -3.358 1.00 0.00 C ATOM 35 NH1 ARG A 3 1.574 5.869 -2.431 1.00 0.00 N ATOM 36 NH2 ARG A 3 0.427 7.119 -3.941 1.00 0.00 N ATOM 0 H ARG A 3 3.403 0.416 -2.139 1.00 0.00 H new ATOM 0 HA ARG A 3 4.234 2.056 -4.507 1.00 0.00 H new ATOM 0 HB2 ARG A 3 2.049 1.076 -4.901 1.00 0.00 H new ATOM 0 HB3 ARG A 3 1.548 1.390 -3.252 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.274 3.899 -4.536 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.127 3.028 -5.536 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -0.475 2.843 -3.712 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.710 3.352 -2.525 1.00 0.00 H new ATOM 0 HE ARG A 3 -0.882 5.064 -4.269 1.00 0.00 H new ATOM 0 HH11 ARG A 3 1.786 4.963 -2.014 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.079 6.701 -2.127 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -0.254 7.185 -4.698 1.00 0.00 H new ATOM 0 HH22 ARG A 3 0.934 7.950 -3.637 1.00 0.00 H new ATOM 50 N PRO A 4 5.332 3.066 -2.268 1.00 0.00 N ATOM 51 CA PRO A 4 5.829 3.954 -1.216 1.00 0.00 C ATOM 52 C PRO A 4 6.558 5.172 -1.814 1.00 0.00 C ATOM 53 O PRO A 4 6.597 5.356 -3.031 1.00 0.00 O ATOM 54 CB PRO A 4 6.810 3.061 -0.447 1.00 0.00 C ATOM 55 CG PRO A 4 7.463 2.234 -1.561 1.00 0.00 C ATOM 56 CD PRO A 4 6.486 2.305 -2.744 1.00 0.00 C ATOM 0 HA PRO A 4 5.034 4.364 -0.593 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.545 3.648 0.104 1.00 0.00 H new ATOM 0 HB3 PRO A 4 6.298 2.429 0.279 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.438 2.639 -1.831 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.623 1.203 -1.244 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.948 2.793 -3.603 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.189 1.307 -3.066 1.00 0.00 H new ATOM 64 N ASN A 5 7.196 5.994 -0.972 1.00 0.00 N ATOM 65 CA ASN A 5 8.100 7.106 -1.319 1.00 0.00 C ATOM 66 C ASN A 5 7.797 7.924 -2.605 1.00 0.00 C ATOM 67 O ASN A 5 8.701 8.480 -3.226 1.00 0.00 O ATOM 68 CB ASN A 5 9.574 6.657 -1.181 1.00 0.00 C ATOM 69 CG ASN A 5 10.064 5.425 -1.956 1.00 0.00 C ATOM 70 OD1 ASN A 5 11.160 4.946 -1.711 1.00 0.00 O ATOM 71 ND2 ASN A 5 9.320 4.849 -2.883 1.00 0.00 N ATOM 0 H ASN A 5 7.090 5.896 0.038 1.00 0.00 H new ATOM 0 HA ASN A 5 7.886 7.873 -0.574 1.00 0.00 H new ATOM 0 HB2 ASN A 5 10.201 7.499 -1.475 1.00 0.00 H new ATOM 0 HB3 ASN A 5 9.762 6.474 -0.123 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.665 4.025 -3.374 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.400 5.229 -3.107 1.00 0.00 H new ATOM 78 N ASN A 6 6.509 8.094 -2.927 1.00 0.00 N ATOM 79 CA ASN A 6 5.937 8.974 -3.967 1.00 0.00 C ATOM 80 C ASN A 6 5.064 10.128 -3.396 1.00 0.00 C ATOM 81 O ASN A 6 4.468 10.893 -4.145 1.00 0.00 O ATOM 82 CB ASN A 6 5.147 8.101 -4.964 1.00 0.00 C ATOM 83 CG ASN A 6 4.011 7.331 -4.290 1.00 0.00 C ATOM 84 OD1 ASN A 6 2.978 7.898 -3.936 1.00 0.00 O ATOM 85 ND2 ASN A 6 4.213 6.059 -3.985 1.00 0.00 N ATOM 0 H ASN A 6 5.779 7.582 -2.432 1.00 0.00 H new ATOM 0 HA ASN A 6 6.759 9.477 -4.476 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.737 8.734 -5.751 1.00 0.00 H new ATOM 0 HB3 ASN A 6 5.826 7.396 -5.443 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.511 5.544 -3.454 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.071 5.594 -4.281 1.00 0.00 H new ATOM 92 N ASN A 7 4.967 10.217 -2.062 1.00 0.00 N ATOM 93 CA ASN A 7 4.109 11.110 -1.274 1.00 0.00 C ATOM 94 C ASN A 7 4.873 11.552 0.003 1.00 0.00 C ATOM 95 O ASN A 7 5.399 12.665 0.096 1.00 0.00 O ATOM 96 CB ASN A 7 2.762 10.387 -0.998 1.00 0.00 C ATOM 97 CG ASN A 7 2.958 8.997 -0.384 1.00 0.00 C ATOM 98 OD1 ASN A 7 2.943 8.831 0.828 1.00 0.00 O ATOM 99 ND2 ASN A 7 3.351 8.014 -1.179 1.00 0.00 N ATOM 0 H ASN A 7 5.532 9.618 -1.459 1.00 0.00 H new ATOM 0 HA ASN A 7 3.866 12.026 -1.812 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.158 10.996 -0.326 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.206 10.294 -1.931 1.00 0.00 H new ATOM 0 HD21 ASN A 7 3.640 7.121 -0.781 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.364 8.150 -2.190 1.00 0.00 H new ATOM 106 N THR A 8 5.032 10.637 0.964 1.00 0.00 N ATOM 107 CA THR A 8 5.831 10.755 2.186 1.00 0.00 C ATOM 108 C THR A 8 7.318 10.545 1.848 1.00 0.00 C ATOM 109 O THR A 8 7.933 9.579 2.289 1.00 0.00 O ATOM 110 CB THR A 8 5.317 9.720 3.216 1.00 0.00 C ATOM 111 OG1 THR A 8 3.908 9.810 3.354 1.00 0.00 O ATOM 112 CG2 THR A 8 5.915 9.930 4.611 1.00 0.00 C ATOM 0 H THR A 8 4.572 9.729 0.903 1.00 0.00 H new ATOM 0 HA THR A 8 5.732 11.749 2.622 1.00 0.00 H new ATOM 0 HB THR A 8 5.621 8.746 2.832 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.477 9.451 2.550 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.520 9.177 5.293 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.000 9.840 4.559 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.651 10.923 4.974 1.00 0.00 H new ATOM 120 N ARG A 9 7.871 11.420 0.995 1.00 0.00 N ATOM 121 CA ARG A 9 9.250 11.307 0.501 1.00 0.00 C ATOM 122 C ARG A 9 10.065 12.577 0.839 1.00 0.00 C ATOM 123 O ARG A 9 10.618 12.687 1.927 1.00 0.00 O ATOM 124 CB ARG A 9 9.283 11.005 -1.020 1.00 0.00 C ATOM 125 CG ARG A 9 8.132 11.559 -1.882 1.00 0.00 C ATOM 126 CD ARG A 9 8.613 12.061 -3.253 1.00 0.00 C ATOM 127 NE ARG A 9 9.262 10.993 -4.038 1.00 0.00 N ATOM 128 CZ ARG A 9 9.883 11.078 -5.199 1.00 0.00 C ATOM 129 NH1 ARG A 9 9.956 12.228 -5.826 1.00 0.00 N ATOM 130 NH2 ARG A 9 10.418 9.991 -5.713 1.00 0.00 N ATOM 0 H ARG A 9 7.371 12.229 0.627 1.00 0.00 H new ATOM 0 HA ARG A 9 9.717 10.465 1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.219 11.394 -1.420 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.307 9.923 -1.147 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.383 10.780 -2.026 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.644 12.376 -1.350 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.765 12.457 -3.812 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.314 12.884 -3.112 1.00 0.00 H new ATOM 0 HE ARG A 9 9.225 10.061 -3.626 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.532 13.060 -5.416 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.437 12.290 -6.723 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.348 9.104 -5.215 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.902 10.036 -6.610 1.00 0.00 H new ATOM 144 N LYS A 10 10.153 13.528 -0.109 1.00 0.00 N ATOM 145 CA LYS A 10 11.041 14.702 -0.125 1.00 0.00 C ATOM 146 C LYS A 10 12.424 14.480 0.536 1.00 0.00 C ATOM 147 O LYS A 10 12.914 15.320 1.288 1.00 0.00 O ATOM 148 CB LYS A 10 10.292 15.967 0.331 1.00 0.00 C ATOM 149 CG LYS A 10 9.764 15.937 1.778 1.00 0.00 C ATOM 150 CD LYS A 10 8.232 16.066 1.829 1.00 0.00 C ATOM 151 CE LYS A 10 7.490 14.812 1.351 1.00 0.00 C ATOM 152 NZ LYS A 10 6.022 14.989 1.426 1.00 0.00 N ATOM 0 H LYS A 10 9.564 13.493 -0.941 1.00 0.00 H new ATOM 0 HA LYS A 10 11.320 14.871 -1.165 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.959 16.822 0.223 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.450 16.133 -0.342 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.067 15.005 2.256 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.216 16.749 2.347 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.929 16.288 2.852 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.927 16.914 1.215 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.778 14.586 0.324 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.786 13.958 1.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.555 14.265 0.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.711 14.892 2.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.768 15.934 1.074 1.00 0.00 H new ATOM 166 N SER A 11 13.061 13.341 0.221 1.00 0.00 N ATOM 167 CA SER A 11 14.301 12.866 0.849 1.00 0.00 C ATOM 168 C SER A 11 15.268 12.186 -0.136 1.00 0.00 C ATOM 169 O SER A 11 15.865 11.146 0.136 1.00 0.00 O ATOM 170 CB SER A 11 13.950 11.990 2.066 1.00 0.00 C ATOM 171 OG SER A 11 13.192 10.859 1.668 1.00 0.00 O ATOM 0 H SER A 11 12.716 12.707 -0.500 1.00 0.00 H new ATOM 0 HA SER A 11 14.861 13.733 1.199 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.864 11.665 2.562 1.00 0.00 H new ATOM 0 HB3 SER A 11 13.385 12.576 2.791 1.00 0.00 H new ATOM 0 HG SER A 11 13.768 10.234 1.181 1.00 0.00 H new ATOM 177 N ILE A 12 15.474 12.854 -1.274 1.00 0.00 N ATOM 178 CA ILE A 12 16.493 12.564 -2.297 1.00 0.00 C ATOM 179 C ILE A 12 17.892 13.139 -1.955 1.00 0.00 C ATOM 180 O ILE A 12 18.915 12.778 -2.550 1.00 0.00 O ATOM 181 CB ILE A 12 15.941 13.034 -3.650 1.00 0.00 C ATOM 182 CG1 ILE A 12 14.700 12.202 -4.059 1.00 0.00 C ATOM 183 CG2 ILE A 12 16.998 13.027 -4.762 1.00 0.00 C ATOM 184 CD1 ILE A 12 13.895 12.819 -5.211 1.00 0.00 C ATOM 0 H ILE A 12 14.902 13.660 -1.525 1.00 0.00 H new ATOM 0 HA ILE A 12 16.677 11.490 -2.338 1.00 0.00 H new ATOM 0 HB ILE A 12 15.638 14.073 -3.518 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.023 11.202 -4.348 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.048 12.088 -3.193 1.00 0.00 H new ATOM 0 HG21 ILE A 12 16.548 13.369 -5.694 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.817 13.692 -4.489 1.00 0.00 H new ATOM 0 HG23 ILE A 12 17.381 12.015 -4.894 1.00 0.00 H new ATOM 0 HD11 ILE A 12 13.042 12.181 -5.441 1.00 0.00 H new ATOM 0 HD12 ILE A 12 13.540 13.807 -4.919 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.530 12.908 -6.092 1.00 0.00 H new ATOM 196 N HIS A 13 17.924 14.031 -0.964 1.00 0.00 N ATOM 197 CA HIS A 13 19.017 14.848 -0.493 1.00 0.00 C ATOM 198 C HIS A 13 20.251 14.039 -0.064 1.00 0.00 C ATOM 199 O HIS A 13 21.040 13.626 -0.915 1.00 0.00 O ATOM 200 CB HIS A 13 18.416 15.763 0.595 1.00 0.00 C ATOM 201 CG HIS A 13 17.639 15.129 1.740 1.00 0.00 C ATOM 202 ND1 HIS A 13 16.994 15.897 2.699 1.00 0.00 N ATOM 203 CD2 HIS A 13 17.364 13.826 2.091 1.00 0.00 C ATOM 204 CE1 HIS A 13 16.384 15.058 3.552 1.00 0.00 C ATOM 205 NE2 HIS A 13 16.574 13.777 3.234 1.00 0.00 N ATOM 0 H HIS A 13 17.082 14.210 -0.417 1.00 0.00 H new ATOM 0 HA HIS A 13 19.436 15.457 -1.295 1.00 0.00 H new ATOM 0 HB2 HIS A 13 19.233 16.339 1.030 1.00 0.00 H new ATOM 0 HB3 HIS A 13 17.753 16.473 0.100 1.00 0.00 H new ATOM 0 HD2 HIS A 13 17.715 12.959 1.551 1.00 0.00 H new ATOM 0 HE1 HIS A 13 15.803 15.385 4.402 1.00 0.00 H new ATOM 0 HE2 HIS A 13 16.221 12.951 3.718 1.00 0.00 H new ATOM 214 N ILE A 14 20.423 13.848 1.247 1.00 0.00 N ATOM 215 CA ILE A 14 21.626 13.295 1.903 1.00 0.00 C ATOM 216 C ILE A 14 22.915 13.778 1.188 1.00 0.00 C ATOM 217 O ILE A 14 23.059 14.973 0.933 1.00 0.00 O ATOM 218 CB ILE A 14 21.544 11.759 2.114 1.00 0.00 C ATOM 219 CG1 ILE A 14 20.140 11.208 2.422 1.00 0.00 C ATOM 220 CG2 ILE A 14 22.495 11.305 3.243 1.00 0.00 C ATOM 221 CD1 ILE A 14 19.504 11.756 3.707 1.00 0.00 C ATOM 0 H ILE A 14 19.694 14.085 1.920 1.00 0.00 H new ATOM 0 HA ILE A 14 21.673 13.695 2.916 1.00 0.00 H new ATOM 0 HB ILE A 14 21.840 11.349 1.148 1.00 0.00 H new ATOM 0 HG12 ILE A 14 19.483 11.435 1.582 1.00 0.00 H new ATOM 0 HG13 ILE A 14 20.199 10.122 2.496 1.00 0.00 H new ATOM 0 HG21 ILE A 14 22.419 10.225 3.371 1.00 0.00 H new ATOM 0 HG22 ILE A 14 23.520 11.568 2.983 1.00 0.00 H new ATOM 0 HG23 ILE A 14 22.218 11.801 4.173 1.00 0.00 H new ATOM 0 HD11 ILE A 14 18.518 11.313 3.842 1.00 0.00 H new ATOM 0 HD12 ILE A 14 20.135 11.506 4.560 1.00 0.00 H new ATOM 0 HD13 ILE A 14 19.408 12.839 3.632 1.00 0.00 H new ATOM 233 N GLY A 15 23.857 12.882 0.863 1.00 0.00 N ATOM 234 CA GLY A 15 24.976 13.232 -0.008 1.00 0.00 C ATOM 235 C GLY A 15 25.841 12.035 -0.410 1.00 0.00 C ATOM 236 O GLY A 15 25.466 11.320 -1.348 1.00 0.00 O ATOM 0 H GLY A 15 23.863 11.916 1.190 1.00 0.00 H new ATOM 0 HA2 GLY A 15 24.589 13.708 -0.909 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.602 13.968 0.497 1.00 0.00 H new ATOM 240 N PRO A 16 26.971 11.799 0.289 1.00 0.00 N ATOM 241 CA PRO A 16 27.753 10.571 0.167 1.00 0.00 C ATOM 242 C PRO A 16 26.977 9.392 0.760 1.00 0.00 C ATOM 243 O PRO A 16 26.785 8.354 0.135 1.00 0.00 O ATOM 244 CB PRO A 16 29.064 10.834 0.918 1.00 0.00 C ATOM 245 CG PRO A 16 28.687 11.886 1.965 1.00 0.00 C ATOM 246 CD PRO A 16 27.554 12.676 1.303 1.00 0.00 C ATOM 0 HA PRO A 16 27.955 10.309 -0.872 1.00 0.00 H new ATOM 0 HB2 PRO A 16 29.446 9.926 1.384 1.00 0.00 H new ATOM 0 HB3 PRO A 16 29.842 11.199 0.247 1.00 0.00 H new ATOM 0 HG2 PRO A 16 28.360 11.423 2.896 1.00 0.00 H new ATOM 0 HG3 PRO A 16 29.533 12.529 2.208 1.00 0.00 H new ATOM 0 HD2 PRO A 16 26.805 12.970 2.039 1.00 0.00 H new ATOM 0 HD3 PRO A 16 27.933 13.593 0.851 1.00 0.00 H new ATOM 254 N GLY A 17 26.428 9.622 1.950 1.00 0.00 N ATOM 255 CA GLY A 17 25.591 8.694 2.699 1.00 0.00 C ATOM 256 C GLY A 17 24.199 8.477 2.096 1.00 0.00 C ATOM 257 O GLY A 17 23.296 7.995 2.776 1.00 0.00 O ATOM 0 H GLY A 17 26.563 10.506 2.441 1.00 0.00 H new ATOM 0 HA2 GLY A 17 26.101 7.733 2.763 1.00 0.00 H new ATOM 0 HA3 GLY A 17 25.480 9.064 3.718 1.00 0.00 H new ATOM 261 N ARG A 18 23.992 8.783 0.805 1.00 0.00 N ATOM 262 CA ARG A 18 22.712 8.519 0.166 1.00 0.00 C ATOM 263 C ARG A 18 22.368 7.006 0.129 1.00 0.00 C ATOM 264 O ARG A 18 21.207 6.633 0.013 1.00 0.00 O ATOM 265 CB ARG A 18 22.650 9.199 -1.192 1.00 0.00 C ATOM 266 CG ARG A 18 23.674 8.708 -2.221 1.00 0.00 C ATOM 267 CD ARG A 18 23.495 9.500 -3.518 1.00 0.00 C ATOM 268 NE ARG A 18 23.561 10.953 -3.264 1.00 0.00 N ATOM 269 CZ ARG A 18 22.577 11.819 -3.054 1.00 0.00 C ATOM 270 NH1 ARG A 18 21.296 11.518 -3.145 1.00 0.00 N ATOM 271 NH2 ARG A 18 22.912 13.020 -2.654 1.00 0.00 N ATOM 0 H ARG A 18 24.692 9.208 0.197 1.00 0.00 H new ATOM 0 HA ARG A 18 21.924 8.961 0.776 1.00 0.00 H new ATOM 0 HB2 ARG A 18 21.651 9.059 -1.604 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.789 10.271 -1.049 1.00 0.00 H new ATOM 0 HG2 ARG A 18 24.686 8.838 -1.837 1.00 0.00 H new ATOM 0 HG3 ARG A 18 23.539 7.643 -2.408 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.269 9.216 -4.231 1.00 0.00 H new ATOM 0 HD3 ARG A 18 22.536 9.250 -3.972 1.00 0.00 H new ATOM 0 HE ARG A 18 24.501 11.350 -3.247 1.00 0.00 H new ATOM 0 HH11 ARG A 18 21.011 10.570 -3.390 1.00 0.00 H new ATOM 0 HH12 ARG A 18 20.590 12.233 -2.970 1.00 0.00 H new ATOM 0 HH21 ARG A 18 23.895 13.256 -2.517 1.00 0.00 H new ATOM 0 HH22 ARG A 18 22.190 13.719 -2.480 1.00 0.00 H new ATOM 285 N ALA A 19 23.358 6.130 0.378 1.00 0.00 N ATOM 286 CA ALA A 19 23.166 4.689 0.580 1.00 0.00 C ATOM 287 C ALA A 19 22.495 4.337 1.931 1.00 0.00 C ATOM 288 O ALA A 19 22.185 3.176 2.186 1.00 0.00 O ATOM 289 CB ALA A 19 24.522 3.985 0.419 1.00 0.00 C ATOM 0 H ALA A 19 24.335 6.415 0.445 1.00 0.00 H new ATOM 0 HA ALA A 19 22.468 4.333 -0.178 1.00 0.00 H new ATOM 0 HB1 ALA A 19 24.395 2.913 0.567 1.00 0.00 H new ATOM 0 HB2 ALA A 19 24.911 4.170 -0.582 1.00 0.00 H new ATOM 0 HB3 ALA A 19 25.223 4.372 1.158 1.00 0.00 H new ATOM 295 N PHE A 20 22.217 5.344 2.768 1.00 0.00 N ATOM 296 CA PHE A 20 21.366 5.300 3.944 1.00 0.00 C ATOM 297 C PHE A 20 20.313 6.418 3.774 1.00 0.00 C ATOM 298 O PHE A 20 20.011 7.165 4.702 1.00 0.00 O ATOM 299 CB PHE A 20 22.184 5.313 5.246 1.00 0.00 C ATOM 300 CG PHE A 20 23.364 6.264 5.316 1.00 0.00 C ATOM 301 CD1 PHE A 20 23.199 7.544 5.888 1.00 0.00 C ATOM 302 CD2 PHE A 20 24.657 5.786 5.009 1.00 0.00 C ATOM 303 CE1 PHE A 20 24.331 8.321 6.207 1.00 0.00 C ATOM 304 CE2 PHE A 20 25.789 6.556 5.338 1.00 0.00 C ATOM 305 CZ PHE A 20 25.622 7.814 5.952 1.00 0.00 C ATOM 0 H PHE A 20 22.613 6.273 2.623 1.00 0.00 H new ATOM 0 HA PHE A 20 20.826 4.357 4.034 1.00 0.00 H new ATOM 0 HB2 PHE A 20 21.508 5.553 6.067 1.00 0.00 H new ATOM 0 HB3 PHE A 20 22.554 4.303 5.422 1.00 0.00 H new ATOM 0 HD1 PHE A 20 22.208 7.927 6.081 1.00 0.00 H new ATOM 0 HD2 PHE A 20 24.778 4.830 4.522 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.210 9.301 6.645 1.00 0.00 H new ATOM 0 HE2 PHE A 20 26.780 6.185 5.121 1.00 0.00 H new ATOM 0 HZ PHE A 20 26.490 8.394 6.229 1.00 0.00 H new ATOM 315 N TYR A 21 19.710 6.459 2.568 1.00 0.00 N ATOM 316 CA TYR A 21 18.603 7.262 2.004 1.00 0.00 C ATOM 317 C TYR A 21 17.331 7.480 2.846 1.00 0.00 C ATOM 318 O TYR A 21 16.340 8.005 2.341 1.00 0.00 O ATOM 319 CB TYR A 21 18.145 6.531 0.709 1.00 0.00 C ATOM 320 CG TYR A 21 18.369 7.271 -0.583 1.00 0.00 C ATOM 321 CD1 TYR A 21 18.277 8.681 -0.640 1.00 0.00 C ATOM 322 CD2 TYR A 21 18.791 6.560 -1.733 1.00 0.00 C ATOM 323 CE1 TYR A 21 18.805 9.375 -1.747 1.00 0.00 C ATOM 324 CE2 TYR A 21 19.272 7.256 -2.862 1.00 0.00 C ATOM 325 CZ TYR A 21 19.338 8.661 -2.835 1.00 0.00 C ATOM 326 OH TYR A 21 19.956 9.333 -3.850 1.00 0.00 O ATOM 0 H TYR A 21 20.048 5.820 1.848 1.00 0.00 H new ATOM 0 HA TYR A 21 19.028 8.260 1.895 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.666 5.575 0.652 1.00 0.00 H new ATOM 0 HB3 TYR A 21 17.081 6.310 0.798 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.803 9.225 0.164 1.00 0.00 H new ATOM 0 HD2 TYR A 21 18.744 5.481 -1.746 1.00 0.00 H new ATOM 0 HE1 TYR A 21 18.800 10.455 -1.760 1.00 0.00 H new ATOM 0 HE2 TYR A 21 19.587 6.714 -3.741 1.00 0.00 H new ATOM 0 HH TYR A 21 20.269 8.693 -4.523 1.00 0.00 H new ATOM 336 N THR A 22 17.359 7.045 4.098 1.00 0.00 N ATOM 337 CA THR A 22 16.254 6.862 5.038 1.00 0.00 C ATOM 338 C THR A 22 15.612 5.502 4.758 1.00 0.00 C ATOM 339 O THR A 22 15.112 5.229 3.670 1.00 0.00 O ATOM 340 CB THR A 22 15.206 7.996 5.105 1.00 0.00 C ATOM 341 OG1 THR A 22 14.286 7.975 4.040 1.00 0.00 O ATOM 342 CG2 THR A 22 15.827 9.391 5.201 1.00 0.00 C ATOM 0 H THR A 22 18.246 6.784 4.528 1.00 0.00 H new ATOM 0 HA THR A 22 16.690 6.900 6.036 1.00 0.00 H new ATOM 0 HB THR A 22 14.666 7.791 6.030 1.00 0.00 H new ATOM 0 HG1 THR A 22 14.764 8.094 3.193 1.00 0.00 H new ATOM 0 HG21 THR A 22 15.036 10.139 5.244 1.00 0.00 H new ATOM 0 HG22 THR A 22 16.438 9.456 6.101 1.00 0.00 H new ATOM 0 HG23 THR A 22 16.450 9.573 4.326 1.00 0.00 H new ATOM 350 N THR A 23 15.589 4.650 5.781 1.00 0.00 N ATOM 351 CA THR A 23 15.205 3.231 5.721 1.00 0.00 C ATOM 352 C THR A 23 13.844 3.064 5.055 1.00 0.00 C ATOM 353 O THR A 23 13.738 2.438 4.006 1.00 0.00 O ATOM 354 CB THR A 23 15.181 2.615 7.127 1.00 0.00 C ATOM 355 OG1 THR A 23 14.573 3.495 8.052 1.00 0.00 O ATOM 356 CG2 THR A 23 16.620 2.295 7.548 1.00 0.00 C ATOM 0 H THR A 23 15.850 4.940 6.724 1.00 0.00 H new ATOM 0 HA THR A 23 15.951 2.708 5.122 1.00 0.00 H new ATOM 0 HB THR A 23 14.591 1.698 7.112 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.567 3.082 8.941 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.618 1.856 8.546 1.00 0.00 H new ATOM 0 HG22 THR A 23 17.057 1.589 6.842 1.00 0.00 H new ATOM 0 HG23 THR A 23 17.209 3.212 7.556 1.00 0.00 H new ATOM 364 N GLY A 24 12.822 3.692 5.633 1.00 0.00 N ATOM 365 CA GLY A 24 11.497 3.868 5.025 1.00 0.00 C ATOM 366 C GLY A 24 11.504 4.088 3.490 1.00 0.00 C ATOM 367 O GLY A 24 10.632 3.562 2.801 1.00 0.00 O ATOM 0 H GLY A 24 12.891 4.105 6.563 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.892 2.989 5.248 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.008 4.720 5.497 1.00 0.00 H new ATOM 371 N GLU A 25 12.493 4.817 2.938 1.00 0.00 N ATOM 372 CA GLU A 25 12.679 4.966 1.485 1.00 0.00 C ATOM 373 C GLU A 25 13.278 3.704 0.862 1.00 0.00 C ATOM 374 O GLU A 25 12.623 2.964 0.131 1.00 0.00 O ATOM 375 CB GLU A 25 13.599 6.166 1.208 1.00 0.00 C ATOM 376 CG GLU A 25 13.472 6.705 -0.228 1.00 0.00 C ATOM 377 CD GLU A 25 14.506 7.785 -0.544 1.00 0.00 C ATOM 378 OE1 GLU A 25 15.278 7.653 -1.486 1.00 0.00 O ATOM 379 OE2 GLU A 25 14.506 8.870 0.262 1.00 0.00 O ATOM 0 H GLU A 25 13.187 5.320 3.491 1.00 0.00 H new ATOM 0 HA GLU A 25 11.701 5.131 1.033 1.00 0.00 H new ATOM 0 HB2 GLU A 25 13.366 6.965 1.912 1.00 0.00 H new ATOM 0 HB3 GLU A 25 14.633 5.873 1.390 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.586 5.881 -0.933 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.471 7.112 -0.372 1.00 0.00 H new ATOM 387 N ILE A 26 14.551 3.457 1.188 1.00 0.00 N ATOM 388 CA ILE A 26 15.397 2.418 0.605 1.00 0.00 C ATOM 389 C ILE A 26 14.720 1.040 0.710 1.00 0.00 C ATOM 390 O ILE A 26 14.555 0.327 -0.276 1.00 0.00 O ATOM 391 CB ILE A 26 16.811 2.410 1.261 1.00 0.00 C ATOM 392 CG1 ILE A 26 17.008 3.386 2.432 1.00 0.00 C ATOM 393 CG2 ILE A 26 17.879 2.663 0.198 1.00 0.00 C ATOM 394 CD1 ILE A 26 18.318 3.250 3.212 1.00 0.00 C ATOM 0 H ILE A 26 15.039 4.003 1.898 1.00 0.00 H new ATOM 0 HA ILE A 26 15.530 2.644 -0.453 1.00 0.00 H new ATOM 0 HB ILE A 26 16.910 1.416 1.698 1.00 0.00 H new ATOM 0 HG12 ILE A 26 16.944 4.403 2.045 1.00 0.00 H new ATOM 0 HG13 ILE A 26 16.180 3.257 3.129 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.865 2.656 0.664 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.830 1.881 -0.560 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.705 3.632 -0.269 1.00 0.00 H new ATOM 0 HD11 ILE A 26 18.344 3.990 4.012 1.00 0.00 H new ATOM 0 HD12 ILE A 26 18.384 2.250 3.640 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.160 3.413 2.540 1.00 0.00 H new ATOM 406 N ILE A 27 14.267 0.706 1.919 1.00 0.00 N ATOM 407 CA ILE A 27 13.542 -0.521 2.241 1.00 0.00 C ATOM 408 C ILE A 27 12.147 -0.510 1.583 1.00 0.00 C ATOM 409 O ILE A 27 11.755 -1.515 0.989 1.00 0.00 O ATOM 410 CB ILE A 27 13.516 -0.779 3.765 1.00 0.00 C ATOM 411 CG1 ILE A 27 14.890 -1.209 4.337 1.00 0.00 C ATOM 412 CG2 ILE A 27 12.511 -1.888 4.122 1.00 0.00 C ATOM 413 CD1 ILE A 27 16.080 -0.312 3.971 1.00 0.00 C ATOM 0 H ILE A 27 14.401 1.307 2.732 1.00 0.00 H new ATOM 0 HA ILE A 27 14.074 -1.372 1.817 1.00 0.00 H new ATOM 0 HB ILE A 27 13.228 0.175 4.206 1.00 0.00 H new ATOM 0 HG12 ILE A 27 14.812 -1.251 5.423 1.00 0.00 H new ATOM 0 HG13 ILE A 27 15.104 -2.221 3.994 1.00 0.00 H new ATOM 0 HG21 ILE A 27 12.514 -2.048 5.200 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.512 -1.591 3.802 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.794 -2.812 3.617 1.00 0.00 H new ATOM 0 HD11 ILE A 27 16.988 -0.709 4.425 1.00 0.00 H new ATOM 0 HD12 ILE A 27 16.197 -0.287 2.888 1.00 0.00 H new ATOM 0 HD13 ILE A 27 15.901 0.698 4.340 1.00 0.00 H new ATOM 425 N GLY A 28 11.413 0.619 1.625 1.00 0.00 N ATOM 426 CA GLY A 28 10.132 0.750 0.912 1.00 0.00 C ATOM 427 C GLY A 28 10.250 0.385 -0.580 1.00 0.00 C ATOM 428 O GLY A 28 9.473 -0.402 -1.127 1.00 0.00 O ATOM 0 H GLY A 28 11.687 1.452 2.146 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.390 0.106 1.383 1.00 0.00 H new ATOM 0 HA3 GLY A 28 9.771 1.774 1.005 1.00 0.00 H new ATOM 432 N ASP A 29 11.272 0.932 -1.241 1.00 0.00 N ATOM 433 CA ASP A 29 11.612 0.617 -2.618 1.00 0.00 C ATOM 434 C ASP A 29 12.098 -0.820 -2.819 1.00 0.00 C ATOM 435 O ASP A 29 11.709 -1.493 -3.770 1.00 0.00 O ATOM 436 CB ASP A 29 12.609 1.642 -3.177 1.00 0.00 C ATOM 437 CG ASP A 29 12.076 2.283 -4.461 1.00 0.00 C ATOM 438 OD1 ASP A 29 12.736 2.236 -5.490 1.00 0.00 O ATOM 439 OD2 ASP A 29 10.827 2.821 -4.398 1.00 0.00 O ATOM 0 H ASP A 29 11.896 1.620 -0.819 1.00 0.00 H new ATOM 0 HA ASP A 29 10.686 0.686 -3.189 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.798 2.415 -2.432 1.00 0.00 H new ATOM 0 HB3 ASP A 29 13.563 1.154 -3.379 1.00 0.00 H new ATOM 445 N ILE A 30 12.943 -1.306 -1.915 1.00 0.00 N ATOM 446 CA ILE A 30 13.353 -2.705 -1.919 1.00 0.00 C ATOM 447 C ILE A 30 12.143 -3.677 -1.899 1.00 0.00 C ATOM 448 O ILE A 30 12.112 -4.587 -2.727 1.00 0.00 O ATOM 449 CB ILE A 30 14.405 -2.926 -0.821 1.00 0.00 C ATOM 450 CG1 ILE A 30 15.774 -2.366 -1.275 1.00 0.00 C ATOM 451 CG2 ILE A 30 14.543 -4.403 -0.446 1.00 0.00 C ATOM 452 CD1 ILE A 30 16.776 -2.193 -0.125 1.00 0.00 C ATOM 0 H ILE A 30 13.358 -0.749 -1.168 1.00 0.00 H new ATOM 0 HA ILE A 30 13.839 -2.950 -2.863 1.00 0.00 H new ATOM 0 HB ILE A 30 14.067 -2.391 0.067 1.00 0.00 H new ATOM 0 HG12 ILE A 30 16.202 -3.035 -2.022 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.621 -1.402 -1.761 1.00 0.00 H new ATOM 0 HG21 ILE A 30 15.297 -4.512 0.333 1.00 0.00 H new ATOM 0 HG22 ILE A 30 13.587 -4.776 -0.080 1.00 0.00 H new ATOM 0 HG23 ILE A 30 14.844 -4.975 -1.324 1.00 0.00 H new ATOM 0 HD11 ILE A 30 17.713 -1.797 -0.516 1.00 0.00 H new ATOM 0 HD12 ILE A 30 16.368 -1.501 0.612 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.959 -3.159 0.347 1.00 0.00 H new ATOM 464 N ARG A 31 11.108 -3.492 -1.049 1.00 0.00 N ATOM 465 CA ARG A 31 9.878 -4.286 -1.200 1.00 0.00 C ATOM 466 C ARG A 31 9.145 -4.010 -2.536 1.00 0.00 C ATOM 467 O ARG A 31 8.766 -4.960 -3.223 1.00 0.00 O ATOM 468 CB ARG A 31 8.920 -4.264 0.013 1.00 0.00 C ATOM 469 CG ARG A 31 8.953 -3.051 0.959 1.00 0.00 C ATOM 470 CD ARG A 31 9.758 -3.321 2.234 1.00 0.00 C ATOM 471 NE ARG A 31 9.115 -4.403 2.988 1.00 0.00 N ATOM 472 CZ ARG A 31 9.402 -4.896 4.177 1.00 0.00 C ATOM 473 NH1 ARG A 31 10.391 -4.389 4.869 1.00 0.00 N ATOM 474 NH2 ARG A 31 8.685 -5.897 4.642 1.00 0.00 N ATOM 0 H ARG A 31 11.101 -2.823 -0.279 1.00 0.00 H new ATOM 0 HA ARG A 31 10.239 -5.314 -1.235 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.903 -4.359 -0.367 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.121 -5.154 0.609 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.384 -2.198 0.435 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.933 -2.777 1.229 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.782 -3.596 1.981 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.812 -2.419 2.843 1.00 0.00 H new ATOM 0 HE ARG A 31 8.323 -4.842 2.520 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.936 -3.616 4.488 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.616 -4.767 5.789 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.921 -6.279 4.085 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.893 -6.290 5.560 1.00 0.00 H new ATOM 488 N GLN A 32 8.987 -2.743 -2.956 1.00 0.00 N ATOM 489 CA GLN A 32 8.502 -2.401 -4.306 1.00 0.00 C ATOM 490 C GLN A 32 9.181 -3.212 -5.436 1.00 0.00 C ATOM 491 O GLN A 32 8.516 -3.685 -6.353 1.00 0.00 O ATOM 492 CB GLN A 32 8.615 -0.886 -4.542 1.00 0.00 C ATOM 493 CG GLN A 32 8.120 -0.439 -5.925 1.00 0.00 C ATOM 494 CD GLN A 32 7.933 1.075 -5.983 1.00 0.00 C ATOM 495 OE1 GLN A 32 8.883 1.845 -6.094 1.00 0.00 O ATOM 496 NE2 GLN A 32 6.698 1.531 -5.873 1.00 0.00 N ATOM 0 H GLN A 32 9.190 -1.931 -2.374 1.00 0.00 H new ATOM 0 HA GLN A 32 7.451 -2.688 -4.346 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.043 -0.364 -3.775 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.656 -0.585 -4.424 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.835 -0.749 -6.687 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.176 -0.933 -6.153 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.920 0.878 -5.782 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.523 2.536 -5.880 1.00 0.00 H new ATOM 505 N ALA A 33 10.499 -3.416 -5.357 1.00 0.00 N ATOM 506 CA ALA A 33 11.274 -4.205 -6.317 1.00 0.00 C ATOM 507 C ALA A 33 11.115 -5.737 -6.214 1.00 0.00 C ATOM 508 O ALA A 33 11.611 -6.456 -7.079 1.00 0.00 O ATOM 509 CB ALA A 33 12.742 -3.800 -6.190 1.00 0.00 C ATOM 0 H ALA A 33 11.070 -3.028 -4.606 1.00 0.00 H new ATOM 0 HA ALA A 33 10.872 -3.974 -7.303 1.00 0.00 H new ATOM 0 HB1 ALA A 33 13.341 -4.375 -6.896 1.00 0.00 H new ATOM 0 HB2 ALA A 33 12.846 -2.737 -6.407 1.00 0.00 H new ATOM 0 HB3 ALA A 33 13.088 -3.999 -5.176 1.00 0.00 H new ATOM 515 N HIS A 34 10.385 -6.244 -5.213 1.00 0.00 N ATOM 516 CA HIS A 34 10.019 -7.651 -5.056 1.00 0.00 C ATOM 517 C HIS A 34 8.630 -7.987 -5.646 1.00 0.00 C ATOM 518 O HIS A 34 8.104 -9.078 -5.439 1.00 0.00 O ATOM 519 CB HIS A 34 10.165 -8.056 -3.577 1.00 0.00 C ATOM 520 CG HIS A 34 11.557 -7.846 -3.020 1.00 0.00 C ATOM 521 ND1 HIS A 34 11.791 -7.605 -1.676 1.00 0.00 N ATOM 522 CD2 HIS A 34 12.801 -7.827 -3.610 1.00 0.00 C ATOM 523 CE1 HIS A 34 13.116 -7.445 -1.522 1.00 0.00 C ATOM 524 NE2 HIS A 34 13.791 -7.586 -2.662 1.00 0.00 N ATOM 0 H HIS A 34 10.020 -5.659 -4.462 1.00 0.00 H new ATOM 0 HA HIS A 34 10.711 -8.253 -5.645 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.455 -7.482 -2.981 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.896 -9.107 -3.469 1.00 0.00 H new ATOM 0 HD2 HIS A 34 12.983 -7.978 -4.664 1.00 0.00 H new ATOM 0 HE1 HIS A 34 13.585 -7.225 -0.574 1.00 0.00 H new ATOM 0 HE2 HIS A 34 14.799 -7.530 -2.806 1.00 0.00 H new ATOM 533 N CYS A 35 8.042 -7.052 -6.403 1.00 0.00 N ATOM 534 CA CYS A 35 6.714 -7.120 -6.998 1.00 0.00 C ATOM 535 C CYS A 35 6.573 -8.198 -8.094 1.00 0.00 C ATOM 536 O CYS A 35 5.616 -8.964 -8.098 1.00 0.00 O ATOM 537 CB CYS A 35 6.396 -5.712 -7.522 1.00 0.00 C ATOM 538 SG CYS A 35 4.695 -5.406 -8.046 1.00 0.00 S ATOM 539 OXT CYS A 35 7.534 -8.248 -9.049 1.00 0.00 O ATOM 0 H CYS A 35 8.515 -6.177 -6.626 1.00 0.00 H new ATOM 0 HA CYS A 35 5.993 -7.432 -6.242 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.646 -4.994 -6.741 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.054 -5.506 -8.366 1.00 0.00 H new TER 544 CYS A 35