USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 266 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASN : amide:sc= 0.597 K(o=0.6,f=-6.7!) USER MOD Single : A 1 ASN N :NH3+ 172:sc= 1.16 (180deg=1.05) USER MOD Single : A 8 GLN :FLIP amide:sc= -1.35 F(o=-5.7!,f=-1.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.0423 K(o=-0.042,f=-1.4!) USER MOD Single : A 15 GLN : amide:sc= -0.682 X(o=-0.68,f=-1.1) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -72:sc= -0.35 USER MOD Single : A 23 CYS SG : rot -81:sc= -5.37! USER MOD Single : A 24 GLN : amide:sc= -6.29! C(o=-6.3!,f=-6.5!) USER MOD Single : A 25 HIS : no HD1:sc= -0.112 X(o=-0.11,f=-0.0033) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 64:sc= -4.16! USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -25.088 -0.257 0.017 1.00 0.00 N ATOM 2 CA ASN A 1 -25.847 0.257 1.192 1.00 0.00 C ATOM 3 C ASN A 1 -25.320 -0.404 2.467 1.00 0.00 C ATOM 4 O ASN A 1 -25.059 0.252 3.455 1.00 0.00 O ATOM 5 CB ASN A 1 -27.333 -0.070 1.023 1.00 0.00 C ATOM 6 CG ASN A 1 -27.849 0.558 -0.272 1.00 0.00 C ATOM 7 OD1 ASN A 1 -27.151 0.592 -1.265 1.00 0.00 O ATOM 8 ND2 ASN A 1 -29.053 1.060 -0.304 1.00 0.00 N ATOM 0 H1 ASN A 1 -25.531 0.085 -0.859 1.00 0.00 H new ATOM 0 H2 ASN A 1 -24.106 0.081 0.063 1.00 0.00 H new ATOM 0 H3 ASN A 1 -25.097 -1.297 0.026 1.00 0.00 H new ATOM 0 HA ASN A 1 -25.720 1.337 1.263 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -27.478 -1.150 0.999 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -27.899 0.309 1.874 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -29.407 1.481 -1.163 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -29.640 1.032 0.530 1.00 0.00 H new ATOM 17 N GLU A 2 -25.165 -1.699 2.453 1.00 0.00 N ATOM 18 CA GLU A 2 -24.657 -2.401 3.664 1.00 0.00 C ATOM 19 C GLU A 2 -23.156 -2.142 3.815 1.00 0.00 C ATOM 20 O GLU A 2 -22.733 -1.343 4.627 1.00 0.00 O ATOM 21 CB GLU A 2 -24.909 -3.905 3.527 1.00 0.00 C ATOM 22 CG GLU A 2 -24.639 -4.594 4.867 1.00 0.00 C ATOM 23 CD GLU A 2 -25.776 -4.277 5.841 1.00 0.00 C ATOM 24 OE1 GLU A 2 -26.813 -4.910 5.738 1.00 0.00 O ATOM 25 OE2 GLU A 2 -25.589 -3.406 6.675 1.00 0.00 O ATOM 0 H GLU A 2 -25.368 -2.301 1.655 1.00 0.00 H new ATOM 0 HA GLU A 2 -25.178 -2.026 4.545 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -25.938 -4.085 3.215 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -24.264 -4.323 2.755 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -24.558 -5.672 4.724 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -23.688 -4.254 5.278 1.00 0.00 H new ATOM 32 N LEU A 3 -22.351 -2.812 3.042 1.00 0.00 N ATOM 33 CA LEU A 3 -20.879 -2.610 3.141 1.00 0.00 C ATOM 34 C LEU A 3 -20.522 -1.170 2.808 1.00 0.00 C ATOM 35 O LEU A 3 -21.247 -0.479 2.119 1.00 0.00 O ATOM 36 CB LEU A 3 -20.155 -3.499 2.130 1.00 0.00 C ATOM 37 CG LEU A 3 -20.616 -4.962 2.241 1.00 0.00 C ATOM 38 CD1 LEU A 3 -19.574 -5.857 1.575 1.00 0.00 C ATOM 39 CD2 LEU A 3 -20.759 -5.384 3.709 1.00 0.00 C ATOM 0 H LEU A 3 -22.649 -3.493 2.344 1.00 0.00 H new ATOM 0 HA LEU A 3 -20.578 -2.857 4.159 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -20.342 -3.132 1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -19.079 -3.441 2.296 1.00 0.00 H new ATOM 0 HG LEU A 3 -21.585 -5.060 1.752 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -19.889 -6.898 1.647 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -19.474 -5.580 0.526 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.614 -5.733 2.076 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -21.086 -6.423 3.759 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.798 -5.282 4.212 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -21.495 -4.748 4.200 1.00 0.00 H new ATOM 51 N ASP A 4 -19.379 -0.729 3.245 1.00 0.00 N ATOM 52 CA ASP A 4 -18.948 0.638 2.900 1.00 0.00 C ATOM 53 C ASP A 4 -18.609 0.623 1.417 1.00 0.00 C ATOM 54 O ASP A 4 -18.818 -0.368 0.745 1.00 0.00 O ATOM 55 CB ASP A 4 -17.720 1.023 3.729 1.00 0.00 C ATOM 56 CG ASP A 4 -18.156 1.658 5.055 1.00 0.00 C ATOM 57 OD1 ASP A 4 -19.247 1.349 5.506 1.00 0.00 O ATOM 58 OD2 ASP A 4 -17.390 2.440 5.595 1.00 0.00 O ATOM 0 H ASP A 4 -18.729 -1.260 3.825 1.00 0.00 H new ATOM 0 HA ASP A 4 -19.729 1.368 3.112 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -17.111 0.140 3.923 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -17.099 1.722 3.169 1.00 0.00 H new ATOM 63 N VAL A 5 -18.124 1.709 0.892 1.00 0.00 N ATOM 64 CA VAL A 5 -17.808 1.766 -0.565 1.00 0.00 C ATOM 65 C VAL A 5 -16.291 1.721 -0.814 1.00 0.00 C ATOM 66 O VAL A 5 -15.823 0.866 -1.539 1.00 0.00 O ATOM 67 CB VAL A 5 -18.475 3.033 -1.125 1.00 0.00 C ATOM 68 CG1 VAL A 5 -17.733 3.555 -2.365 1.00 0.00 C ATOM 69 CG2 VAL A 5 -19.930 2.691 -1.474 1.00 0.00 C ATOM 0 H VAL A 5 -17.930 2.566 1.409 1.00 0.00 H new ATOM 0 HA VAL A 5 -18.201 0.893 -1.085 1.00 0.00 H new ATOM 0 HB VAL A 5 -18.440 3.824 -0.376 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -18.230 4.451 -2.736 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.704 3.795 -2.099 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -17.738 2.790 -3.141 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -20.426 3.575 -1.874 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -19.948 1.896 -2.220 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -20.451 2.358 -0.576 1.00 0.00 H new ATOM 79 N PRO A 6 -15.517 2.603 -0.244 1.00 0.00 N ATOM 80 CA PRO A 6 -14.047 2.604 -0.451 1.00 0.00 C ATOM 81 C PRO A 6 -13.345 1.674 0.522 1.00 0.00 C ATOM 82 O PRO A 6 -12.196 1.841 0.841 1.00 0.00 O ATOM 83 CB PRO A 6 -13.704 4.050 -0.160 1.00 0.00 C ATOM 84 CG PRO A 6 -14.580 4.371 0.990 1.00 0.00 C ATOM 85 CD PRO A 6 -15.913 3.701 0.657 1.00 0.00 C ATOM 0 HA PRO A 6 -13.741 2.257 -1.438 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.650 4.173 0.088 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.908 4.694 -1.016 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -14.166 3.988 1.923 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -14.697 5.448 1.111 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -16.412 3.329 1.552 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -16.602 4.392 0.172 1.00 0.00 H new ATOM 93 N GLU A 7 -14.038 0.702 1.000 1.00 0.00 N ATOM 94 CA GLU A 7 -13.418 -0.237 1.972 1.00 0.00 C ATOM 95 C GLU A 7 -12.095 -0.760 1.401 1.00 0.00 C ATOM 96 O GLU A 7 -11.146 -0.968 2.127 1.00 0.00 O ATOM 97 CB GLU A 7 -14.404 -1.394 2.270 1.00 0.00 C ATOM 98 CG GLU A 7 -14.541 -1.610 3.784 1.00 0.00 C ATOM 99 CD GLU A 7 -13.159 -1.786 4.416 1.00 0.00 C ATOM 100 OE1 GLU A 7 -12.506 -2.765 4.103 1.00 0.00 O ATOM 101 OE2 GLU A 7 -12.779 -0.936 5.206 1.00 0.00 O ATOM 0 H GLU A 7 -15.011 0.508 0.765 1.00 0.00 H new ATOM 0 HA GLU A 7 -13.204 0.276 2.909 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.380 -1.168 1.840 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.052 -2.310 1.797 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -15.051 -0.759 4.236 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -15.154 -2.490 3.980 1.00 0.00 H new ATOM 108 N GLN A 8 -12.005 -0.945 0.109 1.00 0.00 N ATOM 109 CA GLN A 8 -10.714 -1.420 -0.472 1.00 0.00 C ATOM 110 C GLN A 8 -9.609 -0.520 0.061 1.00 0.00 C ATOM 111 O GLN A 8 -8.587 -0.967 0.524 1.00 0.00 O ATOM 112 CB GLN A 8 -10.759 -1.328 -1.991 1.00 0.00 C ATOM 113 CG GLN A 8 -12.070 -1.919 -2.490 1.00 0.00 C ATOM 114 CD GLN A 8 -12.271 -3.324 -1.912 1.00 0.00 C ATOM 115 OE1 GLN A 8 -12.636 -3.460 -0.667 1.00 0.00 O flip ATOM 116 NE2 GLN A 8 -12.094 -4.308 -2.602 1.00 0.00 N flip ATOM 0 H GLN A 8 -12.758 -0.790 -0.561 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.534 -2.459 -0.195 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.671 -0.288 -2.307 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -9.916 -1.865 -2.425 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -12.901 -1.276 -2.200 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -12.066 -1.963 -3.579 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -11.809 -4.204 -3.576 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.231 -5.239 -2.208 1.00 0.00 H new ATOM 125 N VAL A 9 -9.843 0.757 0.022 1.00 0.00 N ATOM 126 CA VAL A 9 -8.855 1.733 0.554 1.00 0.00 C ATOM 127 C VAL A 9 -8.338 1.241 1.898 1.00 0.00 C ATOM 128 O VAL A 9 -7.213 0.815 2.041 1.00 0.00 O ATOM 129 CB VAL A 9 -9.560 3.065 0.792 1.00 0.00 C ATOM 130 CG1 VAL A 9 -8.582 4.072 1.401 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.127 3.582 -0.528 1.00 0.00 C ATOM 0 H VAL A 9 -10.691 1.174 -0.362 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.035 1.844 -0.156 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.382 2.926 1.494 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.093 5.020 1.568 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.209 3.689 2.351 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.746 4.226 0.719 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.631 4.534 -0.360 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.316 3.722 -1.242 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.840 2.859 -0.926 1.00 0.00 H new ATOM 141 N ASP A 10 -9.178 1.288 2.884 1.00 0.00 N ATOM 142 CA ASP A 10 -8.780 0.830 4.237 1.00 0.00 C ATOM 143 C ASP A 10 -8.031 -0.495 4.128 1.00 0.00 C ATOM 144 O ASP A 10 -7.079 -0.732 4.834 1.00 0.00 O ATOM 145 CB ASP A 10 -10.044 0.663 5.070 1.00 0.00 C ATOM 146 CG ASP A 10 -9.705 0.005 6.409 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.353 -1.163 6.400 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.803 0.680 7.421 1.00 0.00 O ATOM 0 H ASP A 10 -10.137 1.629 2.810 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.120 1.557 4.711 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.508 1.634 5.240 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.768 0.054 4.529 1.00 0.00 H new ATOM 153 N LYS A 11 -8.431 -1.339 3.223 1.00 0.00 N ATOM 154 CA LYS A 11 -7.712 -2.633 3.050 1.00 0.00 C ATOM 155 C LYS A 11 -6.402 -2.352 2.325 1.00 0.00 C ATOM 156 O LYS A 11 -5.365 -2.885 2.656 1.00 0.00 O ATOM 157 CB LYS A 11 -8.542 -3.604 2.210 1.00 0.00 C ATOM 158 CG LYS A 11 -9.867 -3.912 2.901 1.00 0.00 C ATOM 159 CD LYS A 11 -10.665 -4.890 2.032 1.00 0.00 C ATOM 160 CE LYS A 11 -12.101 -4.997 2.547 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.727 -6.240 2.013 1.00 0.00 N ATOM 0 H LYS A 11 -9.222 -1.192 2.596 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.534 -3.082 4.027 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.730 -3.174 1.226 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.984 -4.527 2.053 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.687 -4.343 3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.435 -2.994 3.054 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.666 -4.551 0.996 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.191 -5.871 2.046 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.108 -5.012 3.637 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.676 -4.125 2.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.704 -6.314 2.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.733 -6.207 0.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.182 -7.067 2.330 1.00 0.00 H new ATOM 175 N LEU A 12 -6.445 -1.496 1.348 1.00 0.00 N ATOM 176 CA LEU A 12 -5.214 -1.151 0.610 1.00 0.00 C ATOM 177 C LEU A 12 -4.207 -0.648 1.626 1.00 0.00 C ATOM 178 O LEU A 12 -3.121 -1.171 1.756 1.00 0.00 O ATOM 179 CB LEU A 12 -5.530 -0.068 -0.399 1.00 0.00 C ATOM 180 CG LEU A 12 -6.398 -0.563 -1.600 1.00 0.00 C ATOM 181 CD1 LEU A 12 -5.697 -0.194 -2.892 1.00 0.00 C ATOM 182 CD2 LEU A 12 -6.633 -2.086 -1.632 1.00 0.00 C ATOM 0 H LEU A 12 -7.289 -1.019 1.030 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.813 -2.013 0.077 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.053 0.745 0.105 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.596 0.343 -0.782 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.370 -0.083 -1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.293 -0.534 -3.739 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.576 0.888 -2.944 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.717 -0.670 -2.923 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.244 -2.342 -2.497 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.675 -2.601 -1.700 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.147 -2.394 -0.721 1.00 0.00 H new ATOM 194 N ILE A 13 -4.583 0.348 2.373 1.00 0.00 N ATOM 195 CA ILE A 13 -3.701 0.893 3.423 1.00 0.00 C ATOM 196 C ILE A 13 -2.986 -0.257 4.160 1.00 0.00 C ATOM 197 O ILE A 13 -1.782 -0.248 4.325 1.00 0.00 O ATOM 198 CB ILE A 13 -4.603 1.668 4.395 1.00 0.00 C ATOM 199 CG1 ILE A 13 -4.719 3.128 3.948 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.042 1.612 5.819 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.418 3.224 2.594 1.00 0.00 C ATOM 0 H ILE A 13 -5.487 0.814 2.294 1.00 0.00 H new ATOM 0 HA ILE A 13 -2.935 1.542 2.999 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.590 1.205 4.389 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.276 3.698 4.692 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.726 3.574 3.883 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.697 2.168 6.490 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.983 0.574 6.146 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.046 2.055 5.835 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.490 4.270 2.295 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.845 2.672 1.849 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.419 2.799 2.670 1.00 0.00 H new ATOM 213 N GLN A 14 -3.726 -1.230 4.619 1.00 0.00 N ATOM 214 CA GLN A 14 -3.101 -2.349 5.359 1.00 0.00 C ATOM 215 C GLN A 14 -1.940 -2.908 4.555 1.00 0.00 C ATOM 216 O GLN A 14 -0.856 -3.099 5.068 1.00 0.00 O ATOM 217 CB GLN A 14 -4.133 -3.445 5.608 1.00 0.00 C ATOM 218 CG GLN A 14 -5.218 -2.923 6.546 1.00 0.00 C ATOM 219 CD GLN A 14 -6.085 -4.085 7.027 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.605 -5.187 7.205 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.355 -3.881 7.248 1.00 0.00 N ATOM 0 H GLN A 14 -4.738 -1.293 4.510 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.731 -1.984 6.317 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.576 -3.763 4.664 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.651 -4.320 6.044 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.763 -2.419 7.399 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.834 -2.186 6.031 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.756 -2.955 7.098 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.946 -4.647 7.571 1.00 0.00 H new ATOM 230 N GLN A 15 -2.143 -3.165 3.296 1.00 0.00 N ATOM 231 CA GLN A 15 -1.017 -3.702 2.480 1.00 0.00 C ATOM 232 C GLN A 15 -0.126 -2.538 2.049 1.00 0.00 C ATOM 233 O GLN A 15 1.083 -2.647 2.012 1.00 0.00 O ATOM 234 CB GLN A 15 -1.543 -4.445 1.248 1.00 0.00 C ATOM 235 CG GLN A 15 -2.591 -3.602 0.532 1.00 0.00 C ATOM 236 CD GLN A 15 -3.070 -4.338 -0.721 1.00 0.00 C ATOM 237 OE1 GLN A 15 -3.087 -5.552 -0.757 1.00 0.00 O ATOM 238 NE2 GLN A 15 -3.463 -3.648 -1.757 1.00 0.00 N ATOM 0 H GLN A 15 -3.024 -3.030 2.800 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.444 -4.410 3.079 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.719 -4.668 0.570 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.976 -5.399 1.547 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.433 -3.408 1.197 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.170 -2.634 0.259 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.448 -2.629 -1.726 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.785 -4.128 -2.597 1.00 0.00 H new ATOM 247 N ALA A 16 -0.718 -1.421 1.739 1.00 0.00 N ATOM 248 CA ALA A 16 0.082 -0.236 1.318 1.00 0.00 C ATOM 249 C ALA A 16 1.206 0.016 2.331 1.00 0.00 C ATOM 250 O ALA A 16 2.350 0.197 1.968 1.00 0.00 O ATOM 251 CB ALA A 16 -0.840 0.992 1.254 1.00 0.00 C ATOM 0 H ALA A 16 -1.727 -1.275 1.759 1.00 0.00 H new ATOM 0 HA ALA A 16 0.521 -0.419 0.337 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.263 1.864 0.947 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.637 0.811 0.533 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.275 1.172 2.237 1.00 0.00 H new ATOM 257 N THR A 17 0.888 0.032 3.600 1.00 0.00 N ATOM 258 CA THR A 17 1.928 0.275 4.620 1.00 0.00 C ATOM 259 C THR A 17 3.094 -0.688 4.372 1.00 0.00 C ATOM 260 O THR A 17 4.245 -0.304 4.413 1.00 0.00 O ATOM 261 CB THR A 17 1.300 0.045 6.005 1.00 0.00 C ATOM 262 OG1 THR A 17 0.671 1.244 6.435 1.00 0.00 O ATOM 263 CG2 THR A 17 2.364 -0.358 7.019 1.00 0.00 C ATOM 0 H THR A 17 -0.053 -0.114 3.966 1.00 0.00 H new ATOM 0 HA THR A 17 2.309 1.295 4.568 1.00 0.00 H new ATOM 0 HB THR A 17 0.568 -0.759 5.931 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.267 1.103 7.317 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.898 -0.516 7.992 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.846 -1.280 6.694 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.110 0.433 7.098 1.00 0.00 H new ATOM 271 N SER A 18 2.803 -1.930 4.108 1.00 0.00 N ATOM 272 CA SER A 18 3.894 -2.903 3.854 1.00 0.00 C ATOM 273 C SER A 18 4.640 -2.488 2.583 1.00 0.00 C ATOM 274 O SER A 18 5.851 -2.407 2.565 1.00 0.00 O ATOM 275 CB SER A 18 3.299 -4.303 3.683 1.00 0.00 C ATOM 276 OG SER A 18 3.006 -4.529 2.313 1.00 0.00 O ATOM 0 H SER A 18 1.858 -2.311 4.058 1.00 0.00 H new ATOM 0 HA SER A 18 4.588 -2.916 4.694 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.001 -5.055 4.044 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.392 -4.400 4.280 1.00 0.00 H new ATOM 0 HG SER A 18 2.229 -3.992 2.052 1.00 0.00 H new ATOM 282 N ILE A 19 3.924 -2.202 1.526 1.00 0.00 N ATOM 283 CA ILE A 19 4.581 -1.775 0.270 1.00 0.00 C ATOM 284 C ILE A 19 5.558 -0.633 0.595 1.00 0.00 C ATOM 285 O ILE A 19 6.597 -0.498 -0.019 1.00 0.00 O ATOM 286 CB ILE A 19 3.482 -1.291 -0.701 1.00 0.00 C ATOM 287 CG1 ILE A 19 2.872 -2.479 -1.473 1.00 0.00 C ATOM 288 CG2 ILE A 19 4.058 -0.290 -1.699 1.00 0.00 C ATOM 289 CD1 ILE A 19 1.881 -3.233 -0.591 1.00 0.00 C ATOM 0 H ILE A 19 2.906 -2.248 1.486 1.00 0.00 H new ATOM 0 HA ILE A 19 5.135 -2.593 -0.189 1.00 0.00 H new ATOM 0 HB ILE A 19 2.702 -0.810 -0.110 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.369 -2.118 -2.370 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.663 -3.153 -1.801 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.271 0.042 -2.377 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.460 0.569 -1.162 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.854 -0.765 -2.272 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.459 -4.068 -1.150 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.395 -3.610 0.293 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.080 -2.560 -0.285 1.00 0.00 H new ATOM 301 N GLU A 20 5.221 0.191 1.548 1.00 0.00 N ATOM 302 CA GLU A 20 6.111 1.327 1.906 1.00 0.00 C ATOM 303 C GLU A 20 7.507 0.795 2.247 1.00 0.00 C ATOM 304 O GLU A 20 8.510 1.336 1.823 1.00 0.00 O ATOM 305 CB GLU A 20 5.512 2.066 3.116 1.00 0.00 C ATOM 306 CG GLU A 20 5.962 3.535 3.135 1.00 0.00 C ATOM 307 CD GLU A 20 7.426 3.622 3.572 1.00 0.00 C ATOM 308 OE1 GLU A 20 7.936 2.630 4.069 1.00 0.00 O ATOM 309 OE2 GLU A 20 8.011 4.679 3.407 1.00 0.00 O ATOM 0 H GLU A 20 4.363 0.125 2.096 1.00 0.00 H new ATOM 0 HA GLU A 20 6.195 2.017 1.066 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.424 2.015 3.077 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.822 1.574 4.038 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.842 3.975 2.145 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.334 4.109 3.817 1.00 0.00 H new ATOM 316 N ARG A 21 7.577 -0.261 3.007 1.00 0.00 N ATOM 317 CA ARG A 21 8.902 -0.829 3.374 1.00 0.00 C ATOM 318 C ARG A 21 9.500 -1.561 2.168 1.00 0.00 C ATOM 319 O ARG A 21 10.679 -1.460 1.892 1.00 0.00 O ATOM 320 CB ARG A 21 8.736 -1.822 4.528 1.00 0.00 C ATOM 321 CG ARG A 21 8.283 -1.089 5.809 1.00 0.00 C ATOM 322 CD ARG A 21 6.757 -0.834 5.817 1.00 0.00 C ATOM 323 NE ARG A 21 6.181 -1.381 7.080 1.00 0.00 N ATOM 324 CZ ARG A 21 6.007 -2.667 7.215 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.335 -3.476 6.245 1.00 0.00 N ATOM 326 NH2 ARG A 21 5.506 -3.145 8.320 1.00 0.00 N ATOM 0 H ARG A 21 6.772 -0.756 3.390 1.00 0.00 H new ATOM 0 HA ARG A 21 9.565 -0.019 3.679 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.003 -2.583 4.259 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.679 -2.338 4.711 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.557 -1.681 6.682 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.811 -0.139 5.890 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.553 0.234 5.742 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.291 -1.309 4.954 1.00 0.00 H new ATOM 0 HE ARG A 21 5.923 -0.749 7.838 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.728 -3.103 5.381 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.199 -4.481 6.351 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.250 -2.513 9.079 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.370 -4.150 8.425 1.00 0.00 H new ATOM 340 N LEU A 22 8.699 -2.305 1.453 1.00 0.00 N ATOM 341 CA LEU A 22 9.225 -3.050 0.272 1.00 0.00 C ATOM 342 C LEU A 22 9.732 -2.064 -0.781 1.00 0.00 C ATOM 343 O LEU A 22 10.895 -2.057 -1.132 1.00 0.00 O ATOM 344 CB LEU A 22 8.107 -3.900 -0.339 1.00 0.00 C ATOM 345 CG LEU A 22 7.402 -4.740 0.733 1.00 0.00 C ATOM 346 CD1 LEU A 22 6.658 -5.892 0.063 1.00 0.00 C ATOM 347 CD2 LEU A 22 8.406 -5.322 1.739 1.00 0.00 C ATOM 0 H LEU A 22 7.703 -2.429 1.636 1.00 0.00 H new ATOM 0 HA LEU A 22 10.044 -3.693 0.595 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.382 -3.252 -0.833 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.522 -4.556 -1.104 1.00 0.00 H new ATOM 0 HG LEU A 22 6.709 -4.091 1.268 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.156 -6.491 0.822 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.919 -5.493 -0.632 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.367 -6.516 -0.481 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.873 -5.912 2.485 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.119 -5.958 1.215 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.939 -4.509 2.232 1.00 0.00 H new ATOM 359 N CYS A 23 8.859 -1.244 -1.293 1.00 0.00 N ATOM 360 CA CYS A 23 9.263 -0.259 -2.338 1.00 0.00 C ATOM 361 C CYS A 23 10.596 0.401 -1.970 1.00 0.00 C ATOM 362 O CYS A 23 11.536 0.391 -2.741 1.00 0.00 O ATOM 363 CB CYS A 23 8.185 0.815 -2.450 1.00 0.00 C ATOM 364 SG CYS A 23 7.995 1.653 -0.860 1.00 0.00 S ATOM 0 H CYS A 23 7.874 -1.212 -1.031 1.00 0.00 H new ATOM 0 HA CYS A 23 9.381 -0.779 -3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 23 8.454 1.536 -3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.239 0.365 -2.750 1.00 0.00 H new ATOM 0 HG CYS A 23 7.238 0.939 -0.081 1.00 0.00 H new ATOM 370 N GLN A 24 10.683 0.987 -0.808 1.00 0.00 N ATOM 371 CA GLN A 24 11.944 1.655 -0.400 1.00 0.00 C ATOM 372 C GLN A 24 13.114 0.677 -0.529 1.00 0.00 C ATOM 373 O GLN A 24 14.248 1.071 -0.712 1.00 0.00 O ATOM 374 CB GLN A 24 11.801 2.115 1.054 1.00 0.00 C ATOM 375 CG GLN A 24 10.993 3.416 1.108 1.00 0.00 C ATOM 376 CD GLN A 24 10.705 3.781 2.565 1.00 0.00 C ATOM 377 OE1 GLN A 24 9.986 4.721 2.837 1.00 0.00 O ATOM 378 NE2 GLN A 24 11.239 3.070 3.520 1.00 0.00 N ATOM 0 H GLN A 24 9.929 1.030 -0.122 1.00 0.00 H new ATOM 0 HA GLN A 24 12.138 2.514 -1.042 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.305 1.343 1.642 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.786 2.269 1.495 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.547 4.220 0.624 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.058 3.298 0.560 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.843 2.280 3.291 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.052 3.304 4.495 1.00 0.00 H new ATOM 387 N HIS A 25 12.848 -0.596 -0.428 1.00 0.00 N ATOM 388 CA HIS A 25 13.939 -1.610 -0.536 1.00 0.00 C ATOM 389 C HIS A 25 14.022 -2.132 -1.974 1.00 0.00 C ATOM 390 O HIS A 25 15.003 -1.951 -2.668 1.00 0.00 O ATOM 391 CB HIS A 25 13.611 -2.778 0.413 1.00 0.00 C ATOM 392 CG HIS A 25 14.878 -3.455 0.869 1.00 0.00 C ATOM 393 ND1 HIS A 25 15.039 -4.832 0.823 1.00 0.00 N ATOM 394 CD2 HIS A 25 16.049 -2.957 1.385 1.00 0.00 C ATOM 395 CE1 HIS A 25 16.268 -5.113 1.298 1.00 0.00 C ATOM 396 NE2 HIS A 25 16.921 -4.006 1.653 1.00 0.00 N ATOM 0 H HIS A 25 11.916 -0.981 -0.274 1.00 0.00 H new ATOM 0 HA HIS A 25 14.894 -1.159 -0.267 1.00 0.00 H new ATOM 0 HB2 HIS A 25 13.057 -2.409 1.276 1.00 0.00 H new ATOM 0 HB3 HIS A 25 12.969 -3.498 -0.094 1.00 0.00 H new ATOM 0 HD2 HIS A 25 16.260 -1.912 1.556 1.00 0.00 H new ATOM 0 HE1 HIS A 25 16.674 -6.110 1.381 1.00 0.00 H new ATOM 0 HE2 HIS A 25 17.863 -3.942 2.040 1.00 0.00 H new ATOM 405 N TYR A 26 12.996 -2.808 -2.399 1.00 0.00 N ATOM 406 CA TYR A 26 12.974 -3.396 -3.767 1.00 0.00 C ATOM 407 C TYR A 26 13.368 -2.367 -4.840 1.00 0.00 C ATOM 408 O TYR A 26 14.387 -2.506 -5.487 1.00 0.00 O ATOM 409 CB TYR A 26 11.561 -3.926 -4.055 1.00 0.00 C ATOM 410 CG TYR A 26 11.372 -5.274 -3.390 1.00 0.00 C ATOM 411 CD1 TYR A 26 11.122 -5.347 -2.014 1.00 0.00 C ATOM 412 CD2 TYR A 26 11.451 -6.447 -4.150 1.00 0.00 C ATOM 413 CE1 TYR A 26 10.950 -6.594 -1.400 1.00 0.00 C ATOM 414 CE2 TYR A 26 11.280 -7.693 -3.536 1.00 0.00 C ATOM 415 CZ TYR A 26 11.030 -7.767 -2.160 1.00 0.00 C ATOM 416 OH TYR A 26 10.862 -8.995 -1.554 1.00 0.00 O ATOM 0 H TYR A 26 12.156 -2.982 -1.848 1.00 0.00 H new ATOM 0 HA TYR A 26 13.704 -4.205 -3.805 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.816 -3.221 -3.686 1.00 0.00 H new ATOM 0 HB3 TYR A 26 11.409 -4.017 -5.131 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.062 -4.443 -1.427 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.644 -6.390 -5.211 1.00 0.00 H new ATOM 0 HE1 TYR A 26 10.755 -6.651 -0.339 1.00 0.00 H new ATOM 0 HE2 TYR A 26 11.341 -8.597 -4.123 1.00 0.00 H new ATOM 0 HH TYR A 26 10.947 -9.705 -2.224 1.00 0.00 H new ATOM 426 N ILE A 27 12.558 -1.359 -5.069 1.00 0.00 N ATOM 427 CA ILE A 27 12.877 -0.363 -6.135 1.00 0.00 C ATOM 428 C ILE A 27 13.511 0.894 -5.527 1.00 0.00 C ATOM 429 O ILE A 27 14.468 1.428 -6.053 1.00 0.00 O ATOM 430 CB ILE A 27 11.572 -0.010 -6.856 1.00 0.00 C ATOM 431 CG1 ILE A 27 11.870 0.777 -8.130 1.00 0.00 C ATOM 432 CG2 ILE A 27 10.690 0.818 -5.940 1.00 0.00 C ATOM 433 CD1 ILE A 27 10.587 0.913 -8.952 1.00 0.00 C ATOM 0 H ILE A 27 11.690 -1.186 -4.562 1.00 0.00 H new ATOM 0 HA ILE A 27 13.594 -0.785 -6.839 1.00 0.00 H new ATOM 0 HB ILE A 27 11.055 -0.932 -7.122 1.00 0.00 H new ATOM 0 HG12 ILE A 27 12.261 1.763 -7.879 1.00 0.00 H new ATOM 0 HG13 ILE A 27 12.638 0.269 -8.714 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.763 1.067 -6.456 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.462 0.247 -5.040 1.00 0.00 H new ATOM 0 HG23 ILE A 27 11.211 1.735 -5.665 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.796 1.475 -9.863 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.216 -0.078 -9.214 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.834 1.439 -8.366 1.00 0.00 H new ATOM 445 N GLY A 28 12.979 1.378 -4.430 1.00 0.00 N ATOM 446 CA GLY A 28 13.536 2.612 -3.780 1.00 0.00 C ATOM 447 C GLY A 28 12.412 3.637 -3.630 1.00 0.00 C ATOM 448 O GLY A 28 12.237 4.239 -2.589 1.00 0.00 O ATOM 0 H GLY A 28 12.176 0.969 -3.952 1.00 0.00 H new ATOM 0 HA2 GLY A 28 13.957 2.368 -2.805 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.345 3.024 -4.383 1.00 0.00 H new ATOM 452 N TRP A 29 11.643 3.822 -4.668 1.00 0.00 N ATOM 453 CA TRP A 29 10.496 4.789 -4.626 1.00 0.00 C ATOM 454 C TRP A 29 9.194 3.988 -4.730 1.00 0.00 C ATOM 455 O TRP A 29 9.223 2.801 -4.948 1.00 0.00 O ATOM 456 CB TRP A 29 10.609 5.772 -5.797 1.00 0.00 C ATOM 457 CG TRP A 29 10.439 5.041 -7.088 1.00 0.00 C ATOM 458 CD1 TRP A 29 11.350 4.201 -7.625 1.00 0.00 C ATOM 459 CD2 TRP A 29 9.314 5.070 -8.012 1.00 0.00 C ATOM 460 NE1 TRP A 29 10.850 3.703 -8.814 1.00 0.00 N ATOM 461 CE2 TRP A 29 9.600 4.208 -9.095 1.00 0.00 C ATOM 462 CE3 TRP A 29 8.084 5.748 -8.013 1.00 0.00 C ATOM 463 CZ2 TRP A 29 8.700 4.024 -10.142 1.00 0.00 C ATOM 464 CZ3 TRP A 29 7.172 5.566 -9.066 1.00 0.00 C ATOM 465 CH2 TRP A 29 7.480 4.704 -10.129 1.00 0.00 C ATOM 0 H TRP A 29 11.758 3.339 -5.559 1.00 0.00 H new ATOM 0 HA TRP A 29 10.509 5.358 -3.696 1.00 0.00 H new ATOM 0 HB2 TRP A 29 9.850 6.549 -5.706 1.00 0.00 H new ATOM 0 HB3 TRP A 29 11.579 6.269 -5.775 1.00 0.00 H new ATOM 0 HD1 TRP A 29 12.311 3.958 -7.196 1.00 0.00 H new ATOM 0 HE1 TRP A 29 11.347 3.042 -9.411 1.00 0.00 H new ATOM 0 HE3 TRP A 29 7.838 6.414 -7.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.944 3.360 -10.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.229 6.092 -9.057 1.00 0.00 H new ATOM 0 HH2 TRP A 29 6.775 4.566 -10.936 1.00 0.00 H new ATOM 476 N CYS A 30 8.060 4.613 -4.571 1.00 0.00 N ATOM 477 CA CYS A 30 6.769 3.857 -4.649 1.00 0.00 C ATOM 478 C CYS A 30 6.406 3.599 -6.130 1.00 0.00 C ATOM 479 O CYS A 30 6.120 4.531 -6.853 1.00 0.00 O ATOM 480 CB CYS A 30 5.670 4.708 -3.985 1.00 0.00 C ATOM 481 SG CYS A 30 6.069 6.463 -4.186 1.00 0.00 S ATOM 0 H CYS A 30 7.967 5.613 -4.391 1.00 0.00 H new ATOM 0 HA CYS A 30 6.862 2.899 -4.138 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.702 4.489 -4.436 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.592 4.460 -2.927 1.00 0.00 H new ATOM 0 HG CYS A 30 6.046 6.771 -5.449 1.00 0.00 H new ATOM 487 N PRO A 31 6.405 2.356 -6.599 1.00 0.00 N ATOM 488 CA PRO A 31 6.065 2.066 -8.026 1.00 0.00 C ATOM 489 C PRO A 31 4.709 2.669 -8.416 1.00 0.00 C ATOM 490 O PRO A 31 4.499 3.102 -9.532 1.00 0.00 O ATOM 491 CB PRO A 31 5.997 0.528 -8.104 1.00 0.00 C ATOM 492 CG PRO A 31 6.784 0.028 -6.937 1.00 0.00 C ATOM 493 CD PRO A 31 6.705 1.112 -5.854 1.00 0.00 C ATOM 0 HA PRO A 31 6.799 2.497 -8.707 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.965 0.179 -8.059 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.415 0.165 -9.043 1.00 0.00 H new ATOM 0 HG2 PRO A 31 6.377 -0.915 -6.571 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.819 -0.161 -7.221 1.00 0.00 H new ATOM 0 HD2 PRO A 31 5.927 0.889 -5.124 1.00 0.00 H new ATOM 0 HD3 PRO A 31 7.643 1.194 -5.305 1.00 0.00 H new ATOM 501 N PHE A 32 3.785 2.667 -7.495 1.00 0.00 N ATOM 502 CA PHE A 32 2.430 3.197 -7.771 1.00 0.00 C ATOM 503 C PHE A 32 2.415 4.715 -7.595 1.00 0.00 C ATOM 504 O PHE A 32 2.328 5.460 -8.550 1.00 0.00 O ATOM 505 CB PHE A 32 1.454 2.557 -6.782 1.00 0.00 C ATOM 506 CG PHE A 32 1.200 1.118 -7.173 1.00 0.00 C ATOM 507 CD1 PHE A 32 0.329 0.822 -8.229 1.00 0.00 C ATOM 508 CD2 PHE A 32 1.837 0.081 -6.480 1.00 0.00 C ATOM 509 CE1 PHE A 32 0.095 -0.510 -8.591 1.00 0.00 C ATOM 510 CE2 PHE A 32 1.603 -1.251 -6.842 1.00 0.00 C ATOM 511 CZ PHE A 32 0.731 -1.546 -7.897 1.00 0.00 C ATOM 0 H PHE A 32 3.919 2.313 -6.548 1.00 0.00 H new ATOM 0 HA PHE A 32 2.141 2.962 -8.796 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.862 2.603 -5.772 1.00 0.00 H new ATOM 0 HB3 PHE A 32 0.516 3.112 -6.772 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.162 1.621 -8.764 1.00 0.00 H new ATOM 0 HD2 PHE A 32 2.509 0.309 -5.666 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -0.576 -0.738 -9.406 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.095 -2.050 -6.308 1.00 0.00 H new ATOM 0 HZ PHE A 32 0.549 -2.573 -8.175 1.00 0.00 H new ATOM 521 N TRP A 33 2.497 5.179 -6.377 1.00 0.00 N ATOM 522 CA TRP A 33 2.483 6.649 -6.126 1.00 0.00 C ATOM 523 C TRP A 33 3.924 7.167 -6.071 1.00 0.00 C ATOM 524 O TRP A 33 4.127 8.241 -5.530 1.00 0.00 O ATOM 525 CB TRP A 33 1.770 6.928 -4.796 1.00 0.00 C ATOM 526 CG TRP A 33 2.085 5.846 -3.814 1.00 0.00 C ATOM 527 CD1 TRP A 33 3.091 5.886 -2.913 1.00 0.00 C ATOM 528 CD2 TRP A 33 1.406 4.572 -3.616 1.00 0.00 C ATOM 529 NE1 TRP A 33 3.076 4.715 -2.173 1.00 0.00 N ATOM 530 CE2 TRP A 33 2.056 3.875 -2.571 1.00 0.00 C ATOM 531 CE3 TRP A 33 0.303 3.959 -4.234 1.00 0.00 C ATOM 532 CZ2 TRP A 33 1.629 2.616 -2.153 1.00 0.00 C ATOM 533 CZ3 TRP A 33 -0.132 2.689 -3.818 1.00 0.00 C ATOM 534 CH2 TRP A 33 0.531 2.020 -2.778 1.00 0.00 C ATOM 535 OXT TRP A 33 4.799 6.479 -6.572 1.00 0.00 O ATOM 0 H TRP A 33 2.573 4.600 -5.541 1.00 0.00 H new ATOM 0 HA TRP A 33 1.952 7.159 -6.930 1.00 0.00 H new ATOM 0 HB2 TRP A 33 2.085 7.894 -4.400 1.00 0.00 H new ATOM 0 HB3 TRP A 33 0.693 6.984 -4.955 1.00 0.00 H new ATOM 0 HD1 TRP A 33 3.792 6.698 -2.790 1.00 0.00 H new ATOM 0 HE1 TRP A 33 3.737 4.500 -1.426 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -0.214 4.467 -5.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 2.143 2.105 -1.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.980 2.226 -4.301 1.00 0.00 H new ATOM 0 HH2 TRP A 33 0.193 1.045 -2.461 1.00 0.00 H new TER 546 TRP A 33