USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 411 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 29 CYS SG : rot 93:sc= 1.02 USER MOD Set 1.2: A 31 HIS : no HD1:sc= -5.19! C(o=-8.7!,f=-13!) USER MOD Set 1.3: A 48 CYS SG : rot 135:sc= -1.54 USER MOD Set 1.4: A 51 CYS SG : rot -79:sc= -2.99! USER MOD Set 2.1: A 13 CYS SG : rot -174:sc= -2.05 USER MOD Set 2.2: A 16 CYS SG : rot -51:sc= 0.191 USER MOD Set 2.3: A 34 HIS : no HD1:sc= 0.361 K(o=-2.7,f=-9.8!) USER MOD Set 2.4: A 37 CYS SG : rot 127:sc= -1.16 USER MOD Set 3.1: A 9 MET CE :methyl -161:sc= -1.39 (180deg=-2.32!) USER MOD Set 3.2: A 20 MET CE :methyl -134:sc= -2.55 (180deg=-8.75!) USER MOD Single : A 1 ALA N :NH3+ -100:sc= 0.0332 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -82:sc= -0.389 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -2.19! C(o=-2.2!,f=-4.5!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.596 USER MOD Single : A 36 SER OG : rot 180:sc=-0.00609 USER MOD Single : A 40 SER OG : rot 95:sc= 0.0327 USER MOD Single : A 43 GLN : amide:sc= -0.0841 X(o=-0.084,f=-0.56) USER MOD Single : A 45 GLN : amide:sc= -0.03 X(o=-0.03,f=-0.18) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 162:sc= -0.48 (180deg=-0.985) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.772 -3.975 0.265 1.00 0.00 N ATOM 2 CA ALA A 1 -6.290 -3.069 -0.753 1.00 0.00 C ATOM 3 C ALA A 1 -7.635 -3.551 -1.283 1.00 0.00 C ATOM 4 O ALA A 1 -7.900 -4.753 -1.338 1.00 0.00 O ATOM 5 CB ALA A 1 -5.291 -2.928 -1.891 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.963 -3.582 1.209 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.237 -4.901 0.175 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.746 -4.089 0.139 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.440 -2.092 -0.293 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.691 -2.249 -2.644 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.353 -2.530 -1.504 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.112 -3.904 -2.341 1.00 0.00 H new ATOM 11 N THR A 2 -8.485 -2.606 -1.674 1.00 0.00 N ATOM 12 CA THR A 2 -9.805 -2.935 -2.199 1.00 0.00 C ATOM 13 C THR A 2 -9.755 -3.170 -3.704 1.00 0.00 C ATOM 14 O THR A 2 -8.873 -2.673 -4.405 1.00 0.00 O ATOM 15 CB THR A 2 -10.823 -1.818 -1.898 1.00 0.00 C ATOM 16 OG1 THR A 2 -10.180 -0.540 -1.959 1.00 0.00 O ATOM 17 CG2 THR A 2 -11.448 -2.012 -0.524 1.00 0.00 C ATOM 0 H THR A 2 -8.283 -1.607 -1.637 1.00 0.00 H new ATOM 0 HA THR A 2 -10.124 -3.851 -1.702 1.00 0.00 H new ATOM 0 HB THR A 2 -11.612 -1.863 -2.649 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.723 -0.363 -1.110 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.163 -1.212 -0.333 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.961 -2.973 -0.490 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.668 -1.990 0.237 1.00 0.00 H new ATOM 25 N PRO A 3 -10.724 -3.943 -4.216 1.00 0.00 N ATOM 26 CA PRO A 3 -10.813 -4.260 -5.645 1.00 0.00 C ATOM 27 C PRO A 3 -11.202 -3.048 -6.484 1.00 0.00 C ATOM 28 O PRO A 3 -10.896 -2.981 -7.673 1.00 0.00 O ATOM 29 CB PRO A 3 -11.909 -5.327 -5.704 1.00 0.00 C ATOM 30 CG PRO A 3 -12.747 -5.076 -4.498 1.00 0.00 C ATOM 31 CD PRO A 3 -11.808 -4.568 -3.439 1.00 0.00 C ATOM 0 HA PRO A 3 -9.856 -4.590 -6.050 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.496 -5.242 -6.619 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.485 -6.331 -5.690 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.527 -4.345 -4.710 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.245 -5.989 -4.172 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -12.296 -3.850 -2.780 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.437 -5.377 -2.810 1.00 0.00 H new ATOM 39 N GLU A 4 -11.880 -2.092 -5.855 1.00 0.00 N ATOM 40 CA GLU A 4 -12.312 -0.882 -6.546 1.00 0.00 C ATOM 41 C GLU A 4 -11.135 0.063 -6.775 1.00 0.00 C ATOM 42 O GLU A 4 -11.004 0.659 -7.844 1.00 0.00 O ATOM 43 CB GLU A 4 -13.402 -0.171 -5.744 1.00 0.00 C ATOM 44 CG GLU A 4 -14.512 0.409 -6.604 1.00 0.00 C ATOM 45 CD GLU A 4 -15.148 1.638 -5.986 1.00 0.00 C ATOM 46 OE1 GLU A 4 -15.157 1.738 -4.741 1.00 0.00 O ATOM 47 OE2 GLU A 4 -15.636 2.501 -6.746 1.00 0.00 O ATOM 0 H GLU A 4 -12.141 -2.132 -4.870 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.717 -1.173 -7.515 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.835 -0.875 -5.033 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.948 0.631 -5.162 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.110 0.667 -7.584 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.278 -0.350 -6.763 1.00 0.00 H new ATOM 54 N GLU A 5 -10.283 0.192 -5.763 1.00 0.00 N ATOM 55 CA GLU A 5 -9.119 1.066 -5.853 1.00 0.00 C ATOM 56 C GLU A 5 -8.018 0.421 -6.691 1.00 0.00 C ATOM 57 O GLU A 5 -7.248 1.109 -7.363 1.00 0.00 O ATOM 58 CB GLU A 5 -8.587 1.391 -4.456 1.00 0.00 C ATOM 59 CG GLU A 5 -9.634 1.987 -3.530 1.00 0.00 C ATOM 60 CD GLU A 5 -9.627 3.504 -3.541 1.00 0.00 C ATOM 61 OE1 GLU A 5 -8.650 4.095 -3.037 1.00 0.00 O ATOM 62 OE2 GLU A 5 -10.598 4.098 -4.054 1.00 0.00 O ATOM 0 H GLU A 5 -10.377 -0.297 -4.873 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.428 1.991 -6.340 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.192 0.480 -4.006 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.755 2.089 -4.547 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.621 1.630 -3.825 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.458 1.634 -2.514 1.00 0.00 H new ATOM 69 N LEU A 6 -7.949 -0.905 -6.646 1.00 0.00 N ATOM 70 CA LEU A 6 -6.943 -1.645 -7.399 1.00 0.00 C ATOM 71 C LEU A 6 -7.189 -1.525 -8.899 1.00 0.00 C ATOM 72 O LEU A 6 -6.278 -1.209 -9.663 1.00 0.00 O ATOM 73 CB LEU A 6 -6.949 -3.118 -6.987 1.00 0.00 C ATOM 74 CG LEU A 6 -5.977 -3.507 -5.871 1.00 0.00 C ATOM 75 CD1 LEU A 6 -6.297 -4.898 -5.345 1.00 0.00 C ATOM 76 CD2 LEU A 6 -4.541 -3.440 -6.368 1.00 0.00 C ATOM 0 H LEU A 6 -8.578 -1.490 -6.096 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.967 -1.215 -7.173 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.958 -3.382 -6.671 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.722 -3.721 -7.866 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.091 -2.797 -5.052 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.595 -5.157 -4.552 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.313 -4.913 -4.950 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.212 -5.622 -6.156 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.863 -3.720 -5.561 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.413 -4.127 -7.204 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.316 -2.425 -6.695 1.00 0.00 H new ATOM 88 N GLN A 7 -8.426 -1.778 -9.314 1.00 0.00 N ATOM 89 CA GLN A 7 -8.791 -1.697 -10.723 1.00 0.00 C ATOM 90 C GLN A 7 -8.781 -0.250 -11.205 1.00 0.00 C ATOM 91 O GLN A 7 -8.834 0.015 -12.405 1.00 0.00 O ATOM 92 CB GLN A 7 -10.174 -2.312 -10.949 1.00 0.00 C ATOM 93 CG GLN A 7 -10.213 -3.315 -12.090 1.00 0.00 C ATOM 94 CD GLN A 7 -10.154 -2.653 -13.453 1.00 0.00 C ATOM 95 OE1 GLN A 7 -11.180 -2.256 -14.007 1.00 0.00 O ATOM 96 NE2 GLN A 7 -8.952 -2.530 -14.000 1.00 0.00 N ATOM 0 H GLN A 7 -9.192 -2.041 -8.694 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.053 -2.258 -11.297 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.498 -2.804 -10.032 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -10.889 -1.514 -11.152 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.376 -4.006 -11.990 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -11.125 -3.907 -12.017 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.129 -2.873 -13.505 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.851 -2.092 -14.916 1.00 0.00 H new ATOM 105 N ALA A 8 -8.711 0.684 -10.261 1.00 0.00 N ATOM 106 CA ALA A 8 -8.692 2.103 -10.590 1.00 0.00 C ATOM 107 C ALA A 8 -7.281 2.567 -10.936 1.00 0.00 C ATOM 108 O ALA A 8 -7.073 3.715 -11.327 1.00 0.00 O ATOM 109 CB ALA A 8 -9.250 2.920 -9.434 1.00 0.00 C ATOM 0 H ALA A 8 -8.667 0.482 -9.262 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.322 2.256 -11.466 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.230 3.978 -9.693 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.277 2.615 -9.235 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.643 2.753 -8.544 1.00 0.00 H new ATOM 115 N MET A 9 -6.314 1.667 -10.787 1.00 0.00 N ATOM 116 CA MET A 9 -4.922 1.986 -11.084 1.00 0.00 C ATOM 117 C MET A 9 -4.259 0.851 -11.857 1.00 0.00 C ATOM 118 O MET A 9 -3.047 0.648 -11.764 1.00 0.00 O ATOM 119 CB MET A 9 -4.151 2.256 -9.791 1.00 0.00 C ATOM 120 CG MET A 9 -4.136 1.075 -8.834 1.00 0.00 C ATOM 121 SD MET A 9 -2.521 0.818 -8.074 1.00 0.00 S ATOM 122 CE MET A 9 -1.609 0.115 -9.446 1.00 0.00 C ATOM 0 H MET A 9 -6.468 0.712 -10.463 1.00 0.00 H new ATOM 0 HA MET A 9 -4.904 2.883 -11.703 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.124 2.525 -10.039 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.593 3.116 -9.287 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.879 1.236 -8.053 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.428 0.173 -9.372 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.727 -0.402 -9.069 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.243 -0.592 -9.981 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.301 0.911 -10.124 1.00 0.00 H new ATOM 132 N ASP A 10 -5.058 0.115 -12.621 1.00 0.00 N ATOM 133 CA ASP A 10 -4.547 -1.000 -13.411 1.00 0.00 C ATOM 134 C ASP A 10 -4.266 -2.210 -12.527 1.00 0.00 C ATOM 135 O ASP A 10 -3.938 -3.289 -13.019 1.00 0.00 O ATOM 136 CB ASP A 10 -3.275 -0.587 -14.152 1.00 0.00 C ATOM 137 CG ASP A 10 -2.972 -1.491 -15.330 1.00 0.00 C ATOM 138 OD1 ASP A 10 -3.738 -2.452 -15.554 1.00 0.00 O ATOM 139 OD2 ASP A 10 -1.969 -1.237 -16.030 1.00 0.00 O ATOM 0 H ASP A 10 -6.062 0.270 -12.710 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.309 -1.276 -14.140 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.380 0.440 -14.503 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.433 -0.603 -13.460 1.00 0.00 H new ATOM 144 N ASN A 11 -4.393 -2.021 -11.217 1.00 0.00 N ATOM 145 CA ASN A 11 -4.150 -3.098 -10.262 1.00 0.00 C ATOM 146 C ASN A 11 -2.945 -3.933 -10.681 1.00 0.00 C ATOM 147 O ASN A 11 -2.903 -5.142 -10.449 1.00 0.00 O ATOM 148 CB ASN A 11 -5.387 -3.989 -10.143 1.00 0.00 C ATOM 149 CG ASN A 11 -5.419 -5.080 -11.197 1.00 0.00 C ATOM 150 OD1 ASN A 11 -5.717 -4.822 -12.362 1.00 0.00 O ATOM 151 ND2 ASN A 11 -5.110 -6.305 -10.789 1.00 0.00 N ATOM 0 H ASN A 11 -4.662 -1.133 -10.793 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.939 -2.650 -9.291 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.410 -4.444 -9.153 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.283 -3.375 -10.232 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.114 -7.080 -11.453 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.869 -6.472 -9.812 1.00 0.00 H new ATOM 158 N VAL A 12 -1.964 -3.281 -11.298 1.00 0.00 N ATOM 159 CA VAL A 12 -0.757 -3.964 -11.747 1.00 0.00 C ATOM 160 C VAL A 12 0.483 -3.391 -11.070 1.00 0.00 C ATOM 161 O VAL A 12 0.709 -2.180 -11.086 1.00 0.00 O ATOM 162 CB VAL A 12 -0.589 -3.860 -13.275 1.00 0.00 C ATOM 163 CG1 VAL A 12 0.877 -3.989 -13.662 1.00 0.00 C ATOM 164 CG2 VAL A 12 -1.429 -4.916 -13.977 1.00 0.00 C ATOM 0 H VAL A 12 -1.982 -2.281 -11.498 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.866 -5.013 -11.471 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.939 -2.879 -13.595 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.975 -3.913 -14.745 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.450 -3.191 -13.189 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.257 -4.955 -13.330 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.298 -4.827 -15.055 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.112 -5.907 -13.653 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.480 -4.771 -13.726 1.00 0.00 H new ATOM 174 N CYS A 13 1.284 -4.267 -10.475 1.00 0.00 N ATOM 175 CA CYS A 13 2.502 -3.850 -9.792 1.00 0.00 C ATOM 176 C CYS A 13 3.542 -3.348 -10.790 1.00 0.00 C ATOM 177 O CYS A 13 4.018 -4.103 -11.638 1.00 0.00 O ATOM 178 CB CYS A 13 3.079 -5.011 -8.979 1.00 0.00 C ATOM 179 SG CYS A 13 4.646 -4.622 -8.135 1.00 0.00 S ATOM 0 H CYS A 13 1.111 -5.272 -10.452 1.00 0.00 H new ATOM 0 HA CYS A 13 2.248 -3.033 -9.117 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.345 -5.319 -8.235 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.237 -5.861 -9.642 1.00 0.00 H new ATOM 0 HG CYS A 13 5.113 -5.696 -7.570 1.00 0.00 H new ATOM 184 N ILE A 14 3.888 -2.070 -10.682 1.00 0.00 N ATOM 185 CA ILE A 14 4.871 -1.467 -11.574 1.00 0.00 C ATOM 186 C ILE A 14 6.254 -2.072 -11.356 1.00 0.00 C ATOM 187 O ILE A 14 6.946 -2.422 -12.312 1.00 0.00 O ATOM 188 CB ILE A 14 4.952 0.058 -11.373 1.00 0.00 C ATOM 189 CG1 ILE A 14 5.466 0.735 -12.645 1.00 0.00 C ATOM 190 CG2 ILE A 14 5.851 0.389 -10.192 1.00 0.00 C ATOM 191 CD1 ILE A 14 6.739 0.122 -13.185 1.00 0.00 C ATOM 0 H ILE A 14 3.502 -1.432 -9.986 1.00 0.00 H new ATOM 0 HA ILE A 14 4.543 -1.674 -12.593 1.00 0.00 H new ATOM 0 HB ILE A 14 3.952 0.435 -11.161 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.693 0.682 -13.412 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.640 1.791 -12.440 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.898 1.470 -10.063 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.447 -0.067 -9.288 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.853 0.002 -10.378 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.044 0.653 -14.087 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.526 0.198 -12.435 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.565 -0.927 -13.423 1.00 0.00 H new ATOM 203 N ILE A 15 6.649 -2.193 -10.093 1.00 0.00 N ATOM 204 CA ILE A 15 7.947 -2.759 -9.750 1.00 0.00 C ATOM 205 C ILE A 15 8.348 -3.853 -10.735 1.00 0.00 C ATOM 206 O ILE A 15 9.452 -3.839 -11.279 1.00 0.00 O ATOM 207 CB ILE A 15 7.948 -3.341 -8.324 1.00 0.00 C ATOM 208 CG1 ILE A 15 7.629 -2.248 -7.303 1.00 0.00 C ATOM 209 CG2 ILE A 15 9.293 -3.985 -8.017 1.00 0.00 C ATOM 210 CD1 ILE A 15 6.918 -2.761 -6.071 1.00 0.00 C ATOM 0 H ILE A 15 6.088 -1.906 -9.291 1.00 0.00 H new ATOM 0 HA ILE A 15 8.670 -1.945 -9.802 1.00 0.00 H new ATOM 0 HB ILE A 15 7.176 -4.108 -8.259 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.557 -1.762 -7.001 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.011 -1.487 -7.779 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.279 -4.392 -7.006 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.483 -4.788 -8.729 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.081 -3.236 -8.096 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.724 -1.931 -5.391 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.973 -3.221 -6.361 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.544 -3.501 -5.571 1.00 0.00 H new ATOM 222 N CYS A 16 7.441 -4.798 -10.960 1.00 0.00 N ATOM 223 CA CYS A 16 7.698 -5.900 -11.880 1.00 0.00 C ATOM 224 C CYS A 16 6.764 -5.831 -13.085 1.00 0.00 C ATOM 225 O CYS A 16 6.867 -6.638 -14.009 1.00 0.00 O ATOM 226 CB CYS A 16 7.527 -7.241 -11.163 1.00 0.00 C ATOM 227 SG CYS A 16 5.880 -7.483 -10.424 1.00 0.00 S ATOM 0 H CYS A 16 6.522 -4.823 -10.518 1.00 0.00 H new ATOM 0 HA CYS A 16 8.725 -5.814 -12.234 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.718 -8.047 -11.872 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.281 -7.321 -10.379 1.00 0.00 H new ATOM 0 HG CYS A 16 5.574 -6.449 -9.697 1.00 0.00 H new ATOM 232 N ARG A 17 5.854 -4.864 -13.066 1.00 0.00 N ATOM 233 CA ARG A 17 4.900 -4.690 -14.155 1.00 0.00 C ATOM 234 C ARG A 17 4.221 -6.013 -14.500 1.00 0.00 C ATOM 235 O ARG A 17 4.359 -6.519 -15.614 1.00 0.00 O ATOM 236 CB ARG A 17 5.603 -4.128 -15.393 1.00 0.00 C ATOM 237 CG ARG A 17 5.855 -2.631 -15.322 1.00 0.00 C ATOM 238 CD ARG A 17 5.709 -1.977 -16.688 1.00 0.00 C ATOM 239 NE ARG A 17 6.720 -2.448 -17.630 1.00 0.00 N ATOM 240 CZ ARG A 17 6.676 -2.206 -18.936 1.00 0.00 C ATOM 241 NH1 ARG A 17 5.676 -1.505 -19.451 1.00 0.00 N ATOM 242 NH2 ARG A 17 7.635 -2.668 -19.729 1.00 0.00 N ATOM 0 H ARG A 17 5.757 -4.188 -12.308 1.00 0.00 H new ATOM 0 HA ARG A 17 4.137 -3.984 -13.826 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.555 -4.642 -15.525 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.999 -4.345 -16.274 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.154 -2.176 -14.622 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.857 -2.447 -14.934 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.716 -2.187 -17.086 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.788 -0.895 -16.582 1.00 0.00 H new ATOM 0 HE ARG A 17 7.502 -2.992 -17.266 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.937 -1.149 -18.845 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.645 -1.321 -20.454 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.405 -3.209 -19.336 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.601 -2.482 -20.731 1.00 0.00 H new ATOM 256 N GLU A 18 3.492 -6.566 -13.537 1.00 0.00 N ATOM 257 CA GLU A 18 2.794 -7.831 -13.740 1.00 0.00 C ATOM 258 C GLU A 18 1.299 -7.674 -13.481 1.00 0.00 C ATOM 259 O GLU A 18 0.543 -7.284 -14.371 1.00 0.00 O ATOM 260 CB GLU A 18 3.370 -8.910 -12.820 1.00 0.00 C ATOM 261 CG GLU A 18 4.726 -9.430 -13.268 1.00 0.00 C ATOM 262 CD GLU A 18 4.698 -9.999 -14.673 1.00 0.00 C ATOM 263 OE1 GLU A 18 4.062 -11.055 -14.873 1.00 0.00 O ATOM 264 OE2 GLU A 18 5.311 -9.388 -15.574 1.00 0.00 O ATOM 0 H GLU A 18 3.369 -6.159 -12.610 1.00 0.00 H new ATOM 0 HA GLU A 18 2.937 -8.133 -14.778 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.460 -8.506 -11.812 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.669 -9.743 -12.768 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.454 -8.620 -13.222 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.062 -10.201 -12.575 1.00 0.00 H new ATOM 271 N GLU A 19 0.879 -7.982 -12.258 1.00 0.00 N ATOM 272 CA GLU A 19 -0.527 -7.876 -11.883 1.00 0.00 C ATOM 273 C GLU A 19 -0.703 -8.053 -10.378 1.00 0.00 C ATOM 274 O GLU A 19 0.080 -8.743 -9.727 1.00 0.00 O ATOM 275 CB GLU A 19 -1.356 -8.921 -12.632 1.00 0.00 C ATOM 276 CG GLU A 19 -2.444 -8.322 -13.508 1.00 0.00 C ATOM 277 CD GLU A 19 -3.602 -9.275 -13.734 1.00 0.00 C ATOM 278 OE1 GLU A 19 -3.380 -10.341 -14.344 1.00 0.00 O ATOM 279 OE2 GLU A 19 -4.728 -8.954 -13.302 1.00 0.00 O ATOM 0 H GLU A 19 1.492 -8.307 -11.510 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.877 -6.881 -12.157 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.692 -9.523 -13.253 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.814 -9.596 -11.909 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.816 -7.408 -13.045 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.017 -8.041 -14.470 1.00 0.00 H new ATOM 286 N MET A 20 -1.738 -7.423 -9.832 1.00 0.00 N ATOM 287 CA MET A 20 -2.018 -7.511 -8.404 1.00 0.00 C ATOM 288 C MET A 20 -3.467 -7.922 -8.158 1.00 0.00 C ATOM 289 O MET A 20 -4.349 -7.074 -8.024 1.00 0.00 O ATOM 290 CB MET A 20 -1.734 -6.171 -7.723 1.00 0.00 C ATOM 291 CG MET A 20 -0.283 -5.996 -7.306 1.00 0.00 C ATOM 292 SD MET A 20 0.067 -4.341 -6.681 1.00 0.00 S ATOM 293 CE MET A 20 -0.536 -3.335 -8.035 1.00 0.00 C ATOM 0 H MET A 20 -2.396 -6.847 -10.356 1.00 0.00 H new ATOM 0 HA MET A 20 -1.365 -8.273 -7.978 1.00 0.00 H new ATOM 0 HB2 MET A 20 -2.008 -5.363 -8.401 1.00 0.00 H new ATOM 0 HB3 MET A 20 -2.370 -6.078 -6.843 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.039 -6.729 -6.537 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.363 -6.202 -8.159 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.197 -2.563 -8.269 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.695 -3.963 -8.912 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.477 -2.866 -7.749 1.00 0.00 H new ATOM 303 N VAL A 21 -3.705 -9.229 -8.100 1.00 0.00 N ATOM 304 CA VAL A 21 -5.045 -9.753 -7.870 1.00 0.00 C ATOM 305 C VAL A 21 -5.343 -9.865 -6.379 1.00 0.00 C ATOM 306 O VAL A 21 -6.487 -9.714 -5.950 1.00 0.00 O ATOM 307 CB VAL A 21 -5.229 -11.134 -8.525 1.00 0.00 C ATOM 308 CG1 VAL A 21 -5.282 -11.005 -10.040 1.00 0.00 C ATOM 309 CG2 VAL A 21 -4.112 -12.077 -8.102 1.00 0.00 C ATOM 0 H VAL A 21 -2.986 -9.944 -8.209 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.742 -9.049 -8.325 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.177 -11.553 -8.187 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.412 -11.992 -10.485 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.119 -10.366 -10.322 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.352 -10.565 -10.400 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.258 -13.049 -8.574 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.151 -11.664 -8.410 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.126 -12.194 -7.018 1.00 0.00 H new ATOM 319 N THR A 22 -4.305 -10.132 -5.593 1.00 0.00 N ATOM 320 CA THR A 22 -4.455 -10.267 -4.149 1.00 0.00 C ATOM 321 C THR A 22 -3.096 -10.332 -3.460 1.00 0.00 C ATOM 322 O THR A 22 -2.129 -10.843 -4.021 1.00 0.00 O ATOM 323 CB THR A 22 -5.265 -11.525 -3.783 1.00 0.00 C ATOM 324 OG1 THR A 22 -5.476 -11.575 -2.368 1.00 0.00 O ATOM 325 CG2 THR A 22 -4.544 -12.784 -4.239 1.00 0.00 C ATOM 0 H THR A 22 -3.351 -10.259 -5.932 1.00 0.00 H new ATOM 0 HA THR A 22 -4.994 -9.385 -3.803 1.00 0.00 H new ATOM 0 HB THR A 22 -6.227 -11.473 -4.292 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.993 -12.376 -2.142 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.135 -13.659 -3.970 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.410 -12.755 -5.320 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.569 -12.841 -3.754 1.00 0.00 H new ATOM 333 N GLY A 23 -3.033 -9.810 -2.239 1.00 0.00 N ATOM 334 CA GLY A 23 -1.788 -9.820 -1.492 1.00 0.00 C ATOM 335 C GLY A 23 -0.931 -8.603 -1.777 1.00 0.00 C ATOM 336 O GLY A 23 0.223 -8.730 -2.186 1.00 0.00 O ATOM 0 H GLY A 23 -3.821 -9.381 -1.754 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.008 -9.864 -0.425 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.227 -10.721 -1.739 1.00 0.00 H new ATOM 340 N ALA A 24 -1.497 -7.420 -1.565 1.00 0.00 N ATOM 341 CA ALA A 24 -0.777 -6.175 -1.802 1.00 0.00 C ATOM 342 C ALA A 24 -1.233 -5.085 -0.838 1.00 0.00 C ATOM 343 O ALA A 24 -2.298 -5.185 -0.229 1.00 0.00 O ATOM 344 CB ALA A 24 -0.966 -5.722 -3.242 1.00 0.00 C ATOM 0 H ALA A 24 -2.452 -7.297 -1.229 1.00 0.00 H new ATOM 0 HA ALA A 24 0.283 -6.358 -1.627 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.423 -4.791 -3.405 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.584 -6.488 -3.917 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.026 -5.562 -3.437 1.00 0.00 H new ATOM 350 N LYS A 25 -0.419 -4.043 -0.703 1.00 0.00 N ATOM 351 CA LYS A 25 -0.738 -2.933 0.187 1.00 0.00 C ATOM 352 C LYS A 25 -0.985 -1.653 -0.607 1.00 0.00 C ATOM 353 O LYS A 25 -0.881 -1.643 -1.834 1.00 0.00 O ATOM 354 CB LYS A 25 0.397 -2.712 1.188 1.00 0.00 C ATOM 355 CG LYS A 25 0.997 -4.001 1.721 1.00 0.00 C ATOM 356 CD LYS A 25 -0.003 -4.777 2.562 1.00 0.00 C ATOM 357 CE LYS A 25 0.430 -4.848 4.019 1.00 0.00 C ATOM 358 NZ LYS A 25 -0.737 -4.861 4.944 1.00 0.00 N ATOM 0 H LYS A 25 0.467 -3.944 -1.199 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.649 -3.186 0.730 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.182 -2.126 0.711 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.023 -2.122 2.025 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.330 -4.620 0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.878 -3.772 2.321 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.982 -4.303 2.495 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.110 -5.786 2.163 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.029 -5.745 4.177 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.068 -3.995 4.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.400 -4.910 5.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.295 -3.993 4.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.332 -5.689 4.740 1.00 0.00 H new ATOM 372 N ARG A 26 -1.312 -0.577 0.101 1.00 0.00 N ATOM 373 CA ARG A 26 -1.574 0.707 -0.537 1.00 0.00 C ATOM 374 C ARG A 26 -0.700 1.803 0.067 1.00 0.00 C ATOM 375 O ARG A 26 -0.568 1.905 1.287 1.00 0.00 O ATOM 376 CB ARG A 26 -3.050 1.081 -0.394 1.00 0.00 C ATOM 377 CG ARG A 26 -3.435 2.345 -1.145 1.00 0.00 C ATOM 378 CD ARG A 26 -4.600 3.057 -0.477 1.00 0.00 C ATOM 379 NE ARG A 26 -4.347 3.316 0.938 1.00 0.00 N ATOM 380 CZ ARG A 26 -5.303 3.592 1.817 1.00 0.00 C ATOM 381 NH1 ARG A 26 -6.570 3.646 1.430 1.00 0.00 N ATOM 382 NH2 ARG A 26 -4.993 3.816 3.088 1.00 0.00 N ATOM 0 H ARG A 26 -1.402 -0.569 1.117 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.331 0.614 -1.595 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.662 0.254 -0.754 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.282 1.212 0.663 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.577 3.016 -1.194 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.702 2.093 -2.171 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.790 4.000 -0.989 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.501 2.452 -0.579 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.383 3.283 1.269 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.813 3.475 0.454 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.302 3.858 2.108 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.020 3.776 3.390 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.728 4.028 3.763 1.00 0.00 H new ATOM 396 N LEU A 27 -0.105 2.620 -0.795 1.00 0.00 N ATOM 397 CA LEU A 27 0.756 3.709 -0.347 1.00 0.00 C ATOM 398 C LEU A 27 -0.051 4.982 -0.115 1.00 0.00 C ATOM 399 O LEU A 27 -1.102 5.199 -0.719 1.00 0.00 O ATOM 400 CB LEU A 27 1.858 3.970 -1.377 1.00 0.00 C ATOM 401 CG LEU A 27 2.915 2.875 -1.520 1.00 0.00 C ATOM 402 CD1 LEU A 27 3.896 3.222 -2.630 1.00 0.00 C ATOM 403 CD2 LEU A 27 3.648 2.666 -0.203 1.00 0.00 C ATOM 0 H LEU A 27 -0.203 2.549 -1.808 1.00 0.00 H new ATOM 0 HA LEU A 27 1.212 3.414 0.598 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.390 4.125 -2.349 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.361 4.901 -1.114 1.00 0.00 H new ATOM 0 HG LEU A 27 2.413 1.944 -1.785 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.641 2.431 -2.717 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.358 3.320 -3.573 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.392 4.164 -2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.397 1.883 -0.324 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.138 3.594 0.092 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.935 2.371 0.567 1.00 0.00 H new ATOM 415 N PRO A 28 0.452 5.846 0.779 1.00 0.00 N ATOM 416 CA PRO A 28 -0.206 7.114 1.109 1.00 0.00 C ATOM 417 C PRO A 28 -0.144 8.116 -0.038 1.00 0.00 C ATOM 418 O PRO A 28 -0.638 9.237 0.075 1.00 0.00 O ATOM 419 CB PRO A 28 0.595 7.626 2.310 1.00 0.00 C ATOM 420 CG PRO A 28 1.938 6.996 2.166 1.00 0.00 C ATOM 421 CD PRO A 28 1.699 5.652 1.537 1.00 0.00 C ATOM 0 HA PRO A 28 -1.269 6.981 1.312 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.665 8.714 2.304 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.123 7.342 3.251 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.591 7.608 1.544 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.426 6.892 3.135 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.523 5.361 0.886 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.595 4.870 2.289 1.00 0.00 H new ATOM 429 N CYS A 29 0.465 7.703 -1.145 1.00 0.00 N ATOM 430 CA CYS A 29 0.592 8.563 -2.315 1.00 0.00 C ATOM 431 C CYS A 29 -0.353 8.113 -3.426 1.00 0.00 C ATOM 432 O CYS A 29 -0.396 8.713 -4.499 1.00 0.00 O ATOM 433 CB CYS A 29 2.034 8.559 -2.824 1.00 0.00 C ATOM 434 SG CYS A 29 2.772 6.897 -2.953 1.00 0.00 S ATOM 0 H CYS A 29 0.878 6.777 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 29 0.322 9.577 -2.020 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.064 9.035 -3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.646 9.166 -2.156 1.00 0.00 H new ATOM 0 HG CYS A 29 2.589 6.433 -4.153 1.00 0.00 H new ATOM 439 N ASN A 30 -1.109 7.054 -3.159 1.00 0.00 N ATOM 440 CA ASN A 30 -2.053 6.523 -4.136 1.00 0.00 C ATOM 441 C ASN A 30 -1.348 5.604 -5.130 1.00 0.00 C ATOM 442 O ASN A 30 -1.469 5.776 -6.344 1.00 0.00 O ATOM 443 CB ASN A 30 -2.744 7.666 -4.882 1.00 0.00 C ATOM 444 CG ASN A 30 -4.121 7.279 -5.385 1.00 0.00 C ATOM 445 OD1 ASN A 30 -4.309 6.197 -5.941 1.00 0.00 O ATOM 446 ND2 ASN A 30 -5.091 8.164 -5.193 1.00 0.00 N ATOM 0 H ASN A 30 -1.087 6.546 -2.275 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.804 5.942 -3.600 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.831 8.528 -4.220 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.125 7.972 -5.725 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.038 7.960 -5.511 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.889 9.049 -4.727 1.00 0.00 H new ATOM 453 N HIS A 31 -0.612 4.628 -4.606 1.00 0.00 N ATOM 454 CA HIS A 31 0.111 3.682 -5.449 1.00 0.00 C ATOM 455 C HIS A 31 0.282 2.343 -4.736 1.00 0.00 C ATOM 456 O HIS A 31 0.979 2.252 -3.725 1.00 0.00 O ATOM 457 CB HIS A 31 1.479 4.248 -5.830 1.00 0.00 C ATOM 458 CG HIS A 31 1.403 5.540 -6.584 1.00 0.00 C ATOM 459 ND1 HIS A 31 2.065 6.682 -6.189 1.00 0.00 N ATOM 460 CD2 HIS A 31 0.739 5.865 -7.719 1.00 0.00 C ATOM 461 CE1 HIS A 31 1.811 7.655 -7.046 1.00 0.00 C ATOM 462 NE2 HIS A 31 1.008 7.184 -7.984 1.00 0.00 N ATOM 0 H HIS A 31 -0.501 4.472 -3.604 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.472 3.521 -6.356 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.066 4.399 -4.924 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.011 3.514 -6.435 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.114 5.208 -8.306 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.194 8.663 -6.990 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.647 7.715 -8.776 1.00 0.00 H new ATOM 470 N ILE A 32 -0.359 1.308 -5.270 1.00 0.00 N ATOM 471 CA ILE A 32 -0.276 -0.024 -4.686 1.00 0.00 C ATOM 472 C ILE A 32 0.744 -0.886 -5.422 1.00 0.00 C ATOM 473 O ILE A 32 0.872 -0.809 -6.644 1.00 0.00 O ATOM 474 CB ILE A 32 -1.643 -0.734 -4.711 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.608 -0.067 -3.728 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.479 -2.211 -4.380 1.00 0.00 C ATOM 477 CD1 ILE A 32 -4.006 0.107 -4.279 1.00 0.00 C ATOM 0 H ILE A 32 -0.941 1.367 -6.106 1.00 0.00 H new ATOM 0 HA ILE A 32 0.041 0.105 -3.651 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.061 -0.650 -5.714 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.657 -0.664 -2.817 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.212 0.909 -3.448 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.453 -2.699 -4.402 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.823 -2.678 -5.115 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.043 -2.315 -3.386 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.636 0.586 -3.529 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.970 0.729 -5.173 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.421 -0.868 -4.532 1.00 0.00 H new ATOM 489 N PHE A 33 1.470 -1.706 -4.669 1.00 0.00 N ATOM 490 CA PHE A 33 2.480 -2.583 -5.250 1.00 0.00 C ATOM 491 C PHE A 33 2.626 -3.862 -4.430 1.00 0.00 C ATOM 492 O PHE A 33 2.322 -3.886 -3.237 1.00 0.00 O ATOM 493 CB PHE A 33 3.826 -1.860 -5.334 1.00 0.00 C ATOM 494 CG PHE A 33 3.750 -0.528 -6.022 1.00 0.00 C ATOM 495 CD1 PHE A 33 3.680 0.644 -5.287 1.00 0.00 C ATOM 496 CD2 PHE A 33 3.746 -0.448 -7.406 1.00 0.00 C ATOM 497 CE1 PHE A 33 3.610 1.872 -5.918 1.00 0.00 C ATOM 498 CE2 PHE A 33 3.677 0.777 -8.043 1.00 0.00 C ATOM 499 CZ PHE A 33 3.607 1.938 -7.298 1.00 0.00 C ATOM 0 H PHE A 33 1.378 -1.781 -3.656 1.00 0.00 H new ATOM 0 HA PHE A 33 2.157 -2.852 -6.256 1.00 0.00 H new ATOM 0 HB2 PHE A 33 4.216 -1.717 -4.326 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.537 -2.494 -5.864 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.680 0.598 -4.208 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.797 -1.353 -7.993 1.00 0.00 H new ATOM 0 HE1 PHE A 33 3.558 2.778 -5.333 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.678 0.826 -9.122 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.550 2.896 -7.793 1.00 0.00 H new ATOM 509 N HIS A 34 3.094 -4.923 -5.078 1.00 0.00 N ATOM 510 CA HIS A 34 3.281 -6.206 -4.411 1.00 0.00 C ATOM 511 C HIS A 34 3.935 -6.018 -3.045 1.00 0.00 C ATOM 512 O HIS A 34 4.926 -5.298 -2.914 1.00 0.00 O ATOM 513 CB HIS A 34 4.135 -7.135 -5.274 1.00 0.00 C ATOM 514 CG HIS A 34 3.401 -7.701 -6.452 1.00 0.00 C ATOM 515 ND1 HIS A 34 3.973 -7.843 -7.698 1.00 0.00 N ATOM 516 CD2 HIS A 34 2.134 -8.164 -6.566 1.00 0.00 C ATOM 517 CE1 HIS A 34 3.089 -8.366 -8.529 1.00 0.00 C ATOM 518 NE2 HIS A 34 1.966 -8.571 -7.867 1.00 0.00 N ATOM 0 H HIS A 34 3.351 -4.920 -6.065 1.00 0.00 H new ATOM 0 HA HIS A 34 2.300 -6.658 -4.266 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.008 -6.587 -5.629 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.502 -7.955 -4.657 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.394 -8.206 -5.781 1.00 0.00 H new ATOM 0 HE1 HIS A 34 3.257 -8.588 -9.573 1.00 0.00 H new ATOM 0 HE2 HIS A 34 1.112 -8.968 -8.258 1.00 0.00 H new ATOM 526 N THR A 35 3.374 -6.668 -2.030 1.00 0.00 N ATOM 527 CA THR A 35 3.902 -6.571 -0.676 1.00 0.00 C ATOM 528 C THR A 35 5.330 -7.100 -0.601 1.00 0.00 C ATOM 529 O THR A 35 6.056 -6.825 0.354 1.00 0.00 O ATOM 530 CB THR A 35 3.026 -7.347 0.326 1.00 0.00 C ATOM 531 OG1 THR A 35 1.671 -6.891 0.249 1.00 0.00 O ATOM 532 CG2 THR A 35 3.544 -7.176 1.746 1.00 0.00 C ATOM 0 H THR A 35 2.554 -7.267 -2.121 1.00 0.00 H new ATOM 0 HA THR A 35 3.896 -5.514 -0.411 1.00 0.00 H new ATOM 0 HB THR A 35 3.068 -8.405 0.066 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.121 -7.391 0.888 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.909 -7.733 2.435 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.565 -7.553 1.809 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.530 -6.119 2.014 1.00 0.00 H new ATOM 540 N SER A 36 5.727 -7.860 -1.617 1.00 0.00 N ATOM 541 CA SER A 36 7.068 -8.432 -1.665 1.00 0.00 C ATOM 542 C SER A 36 8.009 -7.540 -2.468 1.00 0.00 C ATOM 543 O SER A 36 9.196 -7.429 -2.157 1.00 0.00 O ATOM 544 CB SER A 36 7.027 -9.833 -2.277 1.00 0.00 C ATOM 545 OG SER A 36 7.004 -9.770 -3.693 1.00 0.00 O ATOM 0 H SER A 36 5.140 -8.094 -2.417 1.00 0.00 H new ATOM 0 HA SER A 36 7.444 -8.502 -0.644 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.897 -10.402 -1.949 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.145 -10.364 -1.919 1.00 0.00 H new ATOM 0 HG SER A 36 6.980 -10.678 -4.061 1.00 0.00 H new ATOM 551 N CYS A 37 7.471 -6.907 -3.506 1.00 0.00 N ATOM 552 CA CYS A 37 8.262 -6.025 -4.357 1.00 0.00 C ATOM 553 C CYS A 37 8.588 -4.722 -3.635 1.00 0.00 C ATOM 554 O CYS A 37 9.612 -4.090 -3.903 1.00 0.00 O ATOM 555 CB CYS A 37 7.509 -5.727 -5.655 1.00 0.00 C ATOM 556 SG CYS A 37 7.275 -7.180 -6.730 1.00 0.00 S ATOM 0 H CYS A 37 6.491 -6.988 -3.778 1.00 0.00 H new ATOM 0 HA CYS A 37 9.197 -6.532 -4.595 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.533 -5.310 -5.408 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.052 -4.962 -6.210 1.00 0.00 H new ATOM 0 HG CYS A 37 6.015 -7.301 -7.028 1.00 0.00 H new ATOM 561 N LEU A 38 7.712 -4.324 -2.719 1.00 0.00 N ATOM 562 CA LEU A 38 7.906 -3.095 -1.958 1.00 0.00 C ATOM 563 C LEU A 38 9.022 -3.262 -0.930 1.00 0.00 C ATOM 564 O LEU A 38 9.986 -2.497 -0.917 1.00 0.00 O ATOM 565 CB LEU A 38 6.607 -2.695 -1.255 1.00 0.00 C ATOM 566 CG LEU A 38 5.560 -2.001 -2.127 1.00 0.00 C ATOM 567 CD1 LEU A 38 4.351 -1.605 -1.295 1.00 0.00 C ATOM 568 CD2 LEU A 38 6.160 -0.782 -2.812 1.00 0.00 C ATOM 0 H LEU A 38 6.860 -4.835 -2.485 1.00 0.00 H new ATOM 0 HA LEU A 38 8.192 -2.307 -2.655 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.158 -3.591 -0.826 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.855 -2.034 -0.424 1.00 0.00 H new ATOM 0 HG LEU A 38 5.233 -2.701 -2.896 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.616 -1.112 -1.932 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.907 -2.496 -0.851 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.661 -0.922 -0.504 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.401 -0.301 -3.428 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.515 -0.079 -2.058 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.995 -1.092 -3.441 1.00 0.00 H new ATOM 580 N ARG A 39 8.884 -4.267 -0.073 1.00 0.00 N ATOM 581 CA ARG A 39 9.880 -4.536 0.958 1.00 0.00 C ATOM 582 C ARG A 39 11.250 -4.789 0.336 1.00 0.00 C ATOM 583 O ARG A 39 12.281 -4.497 0.941 1.00 0.00 O ATOM 584 CB ARG A 39 9.460 -5.740 1.803 1.00 0.00 C ATOM 585 CG ARG A 39 8.142 -5.542 2.533 1.00 0.00 C ATOM 586 CD ARG A 39 7.905 -6.636 3.561 1.00 0.00 C ATOM 587 NE ARG A 39 9.000 -7.602 3.596 1.00 0.00 N ATOM 588 CZ ARG A 39 9.114 -8.615 2.744 1.00 0.00 C ATOM 589 NH1 ARG A 39 8.204 -8.794 1.796 1.00 0.00 N ATOM 590 NH2 ARG A 39 10.140 -9.451 2.840 1.00 0.00 N ATOM 0 H ARG A 39 8.092 -4.909 -0.071 1.00 0.00 H new ATOM 0 HA ARG A 39 9.948 -3.658 1.600 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.381 -6.615 1.158 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.242 -5.951 2.533 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.141 -4.570 3.027 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.324 -5.534 1.813 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.786 -6.187 4.547 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.973 -7.153 3.332 1.00 0.00 H new ATOM 0 HE ARG A 39 9.716 -7.493 4.314 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.414 -8.153 1.720 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.294 -9.573 1.143 1.00 0.00 H new ATOM 0 HH21 ARG A 39 10.841 -9.316 3.568 1.00 0.00 H new ATOM 0 HH22 ARG A 39 10.227 -10.229 2.186 1.00 0.00 H new ATOM 604 N SER A 40 11.253 -5.335 -0.876 1.00 0.00 N ATOM 605 CA SER A 40 12.495 -5.633 -1.578 1.00 0.00 C ATOM 606 C SER A 40 12.960 -4.430 -2.394 1.00 0.00 C ATOM 607 O SER A 40 14.140 -4.305 -2.718 1.00 0.00 O ATOM 608 CB SER A 40 12.310 -6.844 -2.495 1.00 0.00 C ATOM 609 OG SER A 40 12.210 -8.041 -1.743 1.00 0.00 O ATOM 0 H SER A 40 10.408 -5.580 -1.392 1.00 0.00 H new ATOM 0 HA SER A 40 13.258 -5.863 -0.834 1.00 0.00 H new ATOM 0 HB2 SER A 40 11.412 -6.714 -3.099 1.00 0.00 H new ATOM 0 HB3 SER A 40 13.151 -6.913 -3.185 1.00 0.00 H new ATOM 0 HG SER A 40 11.265 -8.257 -1.595 1.00 0.00 H new ATOM 615 N TRP A 41 12.022 -3.548 -2.722 1.00 0.00 N ATOM 616 CA TRP A 41 12.335 -2.356 -3.499 1.00 0.00 C ATOM 617 C TRP A 41 12.910 -1.260 -2.609 1.00 0.00 C ATOM 618 O TRP A 41 13.876 -0.590 -2.978 1.00 0.00 O ATOM 619 CB TRP A 41 11.082 -1.843 -4.212 1.00 0.00 C ATOM 620 CG TRP A 41 11.281 -0.521 -4.888 1.00 0.00 C ATOM 621 CD1 TRP A 41 11.142 0.716 -4.326 1.00 0.00 C ATOM 622 CD2 TRP A 41 11.653 -0.304 -6.253 1.00 0.00 C ATOM 623 NE1 TRP A 41 11.405 1.690 -5.260 1.00 0.00 N ATOM 624 CE2 TRP A 41 11.723 1.089 -6.450 1.00 0.00 C ATOM 625 CE3 TRP A 41 11.937 -1.150 -7.328 1.00 0.00 C ATOM 626 CZ2 TRP A 41 12.063 1.652 -7.677 1.00 0.00 C ATOM 627 CZ3 TRP A 41 12.275 -0.591 -8.546 1.00 0.00 C ATOM 628 CH2 TRP A 41 12.336 0.799 -8.712 1.00 0.00 C ATOM 0 H TRP A 41 11.040 -3.637 -2.462 1.00 0.00 H new ATOM 0 HA TRP A 41 13.085 -2.626 -4.243 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.768 -2.578 -4.953 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.272 -1.754 -3.488 1.00 0.00 H new ATOM 0 HD1 TRP A 41 10.866 0.902 -3.299 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.369 2.696 -5.094 1.00 0.00 H new ATOM 0 HE3 TRP A 41 11.893 -2.223 -7.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 12.110 2.723 -7.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 12.496 -1.236 -9.384 1.00 0.00 H new ATOM 0 HH2 TRP A 41 12.604 1.205 -9.676 1.00 0.00 H new ATOM 639 N PHE A 42 12.314 -1.084 -1.435 1.00 0.00 N ATOM 640 CA PHE A 42 12.769 -0.068 -0.492 1.00 0.00 C ATOM 641 C PHE A 42 14.062 -0.502 0.193 1.00 0.00 C ATOM 642 O PHE A 42 14.778 0.319 0.767 1.00 0.00 O ATOM 643 CB PHE A 42 11.689 0.202 0.558 1.00 0.00 C ATOM 644 CG PHE A 42 10.435 0.800 -0.011 1.00 0.00 C ATOM 645 CD1 PHE A 42 10.498 1.882 -0.875 1.00 0.00 C ATOM 646 CD2 PHE A 42 9.193 0.282 0.317 1.00 0.00 C ATOM 647 CE1 PHE A 42 9.346 2.435 -1.401 1.00 0.00 C ATOM 648 CE2 PHE A 42 8.038 0.830 -0.206 1.00 0.00 C ATOM 649 CZ PHE A 42 8.114 1.909 -1.065 1.00 0.00 C ATOM 0 H PHE A 42 11.515 -1.631 -1.113 1.00 0.00 H new ATOM 0 HA PHE A 42 12.963 0.849 -1.049 1.00 0.00 H new ATOM 0 HB2 PHE A 42 11.440 -0.733 1.060 1.00 0.00 H new ATOM 0 HB3 PHE A 42 12.091 0.874 1.316 1.00 0.00 H new ATOM 0 HD1 PHE A 42 11.459 2.298 -1.140 1.00 0.00 H new ATOM 0 HD2 PHE A 42 9.127 -0.560 0.990 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.409 3.277 -2.074 1.00 0.00 H new ATOM 0 HE2 PHE A 42 7.076 0.415 0.057 1.00 0.00 H new ATOM 0 HZ PHE A 42 7.212 2.340 -1.473 1.00 0.00 H new ATOM 659 N GLN A 43 14.355 -1.797 0.126 1.00 0.00 N ATOM 660 CA GLN A 43 15.561 -2.340 0.740 1.00 0.00 C ATOM 661 C GLN A 43 16.810 -1.682 0.159 1.00 0.00 C ATOM 662 O GLN A 43 17.813 -1.515 0.852 1.00 0.00 O ATOM 663 CB GLN A 43 15.625 -3.853 0.536 1.00 0.00 C ATOM 664 CG GLN A 43 15.132 -4.650 1.733 1.00 0.00 C ATOM 665 CD GLN A 43 16.199 -5.562 2.307 1.00 0.00 C ATOM 666 OE1 GLN A 43 17.378 -5.210 2.344 1.00 0.00 O ATOM 667 NE2 GLN A 43 15.790 -6.742 2.758 1.00 0.00 N ATOM 0 H GLN A 43 13.774 -2.489 -0.347 1.00 0.00 H new ATOM 0 HA GLN A 43 15.523 -2.127 1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 43 15.029 -4.119 -0.337 1.00 0.00 H new ATOM 0 HB3 GLN A 43 16.654 -4.139 0.319 1.00 0.00 H new ATOM 0 HG2 GLN A 43 14.792 -3.962 2.507 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.270 -5.247 1.437 1.00 0.00 H new ATOM 0 HE21 GLN A 43 14.803 -6.993 2.708 1.00 0.00 H new ATOM 0 HE22 GLN A 43 16.463 -7.398 3.155 1.00 0.00 H new ATOM 676 N ARG A 44 16.740 -1.313 -1.116 1.00 0.00 N ATOM 677 CA ARG A 44 17.866 -0.677 -1.789 1.00 0.00 C ATOM 678 C ARG A 44 17.517 0.751 -2.200 1.00 0.00 C ATOM 679 O ARG A 44 18.398 1.597 -2.345 1.00 0.00 O ATOM 680 CB ARG A 44 18.276 -1.487 -3.020 1.00 0.00 C ATOM 681 CG ARG A 44 18.127 -2.989 -2.837 1.00 0.00 C ATOM 682 CD ARG A 44 19.289 -3.743 -3.465 1.00 0.00 C ATOM 683 NE ARG A 44 20.539 -3.523 -2.743 1.00 0.00 N ATOM 684 CZ ARG A 44 20.854 -4.144 -1.613 1.00 0.00 C ATOM 685 NH1 ARG A 44 20.015 -5.021 -1.077 1.00 0.00 N ATOM 686 NH2 ARG A 44 22.012 -3.890 -1.015 1.00 0.00 N ATOM 0 H ARG A 44 15.916 -1.443 -1.703 1.00 0.00 H new ATOM 0 HA ARG A 44 18.702 -0.642 -1.090 1.00 0.00 H new ATOM 0 HB2 ARG A 44 17.672 -1.171 -3.870 1.00 0.00 H new ATOM 0 HB3 ARG A 44 19.314 -1.260 -3.265 1.00 0.00 H new ATOM 0 HG2 ARG A 44 18.071 -3.224 -1.774 1.00 0.00 H new ATOM 0 HG3 ARG A 44 17.191 -3.321 -3.286 1.00 0.00 H new ATOM 0 HD2 ARG A 44 19.063 -4.809 -3.481 1.00 0.00 H new ATOM 0 HD3 ARG A 44 19.409 -3.427 -4.501 1.00 0.00 H new ATOM 0 HE ARG A 44 21.207 -2.855 -3.128 1.00 0.00 H new ATOM 0 HH11 ARG A 44 19.125 -5.220 -1.533 1.00 0.00 H new ATOM 0 HH12 ARG A 44 20.260 -5.496 -0.209 1.00 0.00 H new ATOM 0 HH21 ARG A 44 22.660 -3.217 -1.424 1.00 0.00 H new ATOM 0 HH22 ARG A 44 22.253 -4.368 -0.147 1.00 0.00 H new ATOM 700 N GLN A 45 16.226 1.009 -2.385 1.00 0.00 N ATOM 701 CA GLN A 45 15.762 2.333 -2.781 1.00 0.00 C ATOM 702 C GLN A 45 14.910 2.962 -1.683 1.00 0.00 C ATOM 703 O GLN A 45 14.598 2.317 -0.682 1.00 0.00 O ATOM 704 CB GLN A 45 14.958 2.248 -4.079 1.00 0.00 C ATOM 705 CG GLN A 45 15.811 2.366 -5.331 1.00 0.00 C ATOM 706 CD GLN A 45 16.709 1.162 -5.541 1.00 0.00 C ATOM 707 OE1 GLN A 45 17.912 1.218 -5.283 1.00 0.00 O ATOM 708 NE2 GLN A 45 16.127 0.065 -6.012 1.00 0.00 N ATOM 0 H GLN A 45 15.484 0.319 -2.267 1.00 0.00 H new ATOM 0 HA GLN A 45 16.637 2.963 -2.944 1.00 0.00 H new ATOM 0 HB2 GLN A 45 14.421 1.299 -4.103 1.00 0.00 H new ATOM 0 HB3 GLN A 45 14.208 3.039 -4.085 1.00 0.00 H new ATOM 0 HG2 GLN A 45 15.162 2.486 -6.198 1.00 0.00 H new ATOM 0 HG3 GLN A 45 16.424 3.265 -5.265 1.00 0.00 H new ATOM 0 HE21 GLN A 45 15.127 0.064 -6.212 1.00 0.00 H new ATOM 0 HE22 GLN A 45 16.680 -0.776 -6.174 1.00 0.00 H new ATOM 717 N GLN A 46 14.538 4.223 -1.877 1.00 0.00 N ATOM 718 CA GLN A 46 13.725 4.938 -0.901 1.00 0.00 C ATOM 719 C GLN A 46 12.737 5.870 -1.596 1.00 0.00 C ATOM 720 O GLN A 46 12.488 6.984 -1.134 1.00 0.00 O ATOM 721 CB GLN A 46 14.616 5.738 0.050 1.00 0.00 C ATOM 722 CG GLN A 46 14.016 5.924 1.434 1.00 0.00 C ATOM 723 CD GLN A 46 14.836 6.853 2.307 1.00 0.00 C ATOM 724 OE1 GLN A 46 15.566 6.408 3.194 1.00 0.00 O ATOM 725 NE2 GLN A 46 14.722 8.153 2.059 1.00 0.00 N ATOM 0 H GLN A 46 14.787 4.770 -2.701 1.00 0.00 H new ATOM 0 HA GLN A 46 13.162 4.203 -0.326 1.00 0.00 H new ATOM 0 HB2 GLN A 46 15.577 5.233 0.145 1.00 0.00 H new ATOM 0 HB3 GLN A 46 14.812 6.717 -0.387 1.00 0.00 H new ATOM 0 HG2 GLN A 46 13.005 6.321 1.337 1.00 0.00 H new ATOM 0 HG3 GLN A 46 13.932 4.953 1.922 1.00 0.00 H new ATOM 0 HE21 GLN A 46 14.105 8.478 1.314 1.00 0.00 H new ATOM 0 HE22 GLN A 46 15.251 8.826 2.613 1.00 0.00 H new ATOM 734 N THR A 47 12.176 5.406 -2.708 1.00 0.00 N ATOM 735 CA THR A 47 11.216 6.199 -3.468 1.00 0.00 C ATOM 736 C THR A 47 10.224 5.305 -4.203 1.00 0.00 C ATOM 737 O THR A 47 10.562 4.194 -4.615 1.00 0.00 O ATOM 738 CB THR A 47 11.923 7.111 -4.488 1.00 0.00 C ATOM 739 OG1 THR A 47 13.337 6.889 -4.446 1.00 0.00 O ATOM 740 CG2 THR A 47 11.625 8.575 -4.203 1.00 0.00 C ATOM 0 H THR A 47 12.369 4.486 -3.103 1.00 0.00 H new ATOM 0 HA THR A 47 10.679 6.819 -2.750 1.00 0.00 H new ATOM 0 HB THR A 47 11.547 6.868 -5.482 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.779 7.471 -5.099 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.135 9.200 -4.936 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.550 8.746 -4.265 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.976 8.830 -3.203 1.00 0.00 H new ATOM 748 N CYS A 48 9.001 5.795 -4.366 1.00 0.00 N ATOM 749 CA CYS A 48 7.959 5.041 -5.053 1.00 0.00 C ATOM 750 C CYS A 48 8.454 4.536 -6.405 1.00 0.00 C ATOM 751 O CYS A 48 9.137 5.243 -7.147 1.00 0.00 O ATOM 752 CB CYS A 48 6.714 5.910 -5.245 1.00 0.00 C ATOM 753 SG CYS A 48 5.147 5.052 -4.887 1.00 0.00 S ATOM 0 H CYS A 48 8.706 6.712 -4.031 1.00 0.00 H new ATOM 0 HA CYS A 48 7.702 4.180 -4.436 1.00 0.00 H new ATOM 0 HB2 CYS A 48 6.792 6.786 -4.601 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.691 6.272 -6.273 1.00 0.00 H new ATOM 0 HG CYS A 48 4.388 5.819 -4.163 1.00 0.00 H new ATOM 758 N PRO A 49 8.103 3.285 -6.734 1.00 0.00 N ATOM 759 CA PRO A 49 8.500 2.657 -7.997 1.00 0.00 C ATOM 760 C PRO A 49 7.794 3.276 -9.199 1.00 0.00 C ATOM 761 O PRO A 49 7.987 2.844 -10.336 1.00 0.00 O ATOM 762 CB PRO A 49 8.073 1.198 -7.819 1.00 0.00 C ATOM 763 CG PRO A 49 6.966 1.246 -6.824 1.00 0.00 C ATOM 764 CD PRO A 49 7.291 2.385 -5.897 1.00 0.00 C ATOM 0 HA PRO A 49 9.564 2.782 -8.197 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.739 0.765 -8.762 1.00 0.00 H new ATOM 0 HB3 PRO A 49 8.900 0.584 -7.462 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.006 1.405 -7.316 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.892 0.306 -6.277 1.00 0.00 H new ATOM 0 HD2 PRO A 49 6.389 2.878 -5.535 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.842 2.045 -5.020 1.00 0.00 H new ATOM 772 N THR A 50 6.973 4.289 -8.940 1.00 0.00 N ATOM 773 CA THR A 50 6.237 4.967 -10.000 1.00 0.00 C ATOM 774 C THR A 50 6.314 6.481 -9.842 1.00 0.00 C ATOM 775 O THR A 50 6.655 7.198 -10.783 1.00 0.00 O ATOM 776 CB THR A 50 4.758 4.538 -10.019 1.00 0.00 C ATOM 777 OG1 THR A 50 4.120 5.033 -11.202 1.00 0.00 O ATOM 778 CG2 THR A 50 4.029 5.055 -8.789 1.00 0.00 C ATOM 0 H THR A 50 6.801 4.658 -8.005 1.00 0.00 H new ATOM 0 HA THR A 50 6.703 4.680 -10.942 1.00 0.00 H new ATOM 0 HB THR A 50 4.718 3.449 -10.014 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.180 4.755 -11.208 1.00 0.00 H new ATOM 0 HG21 THR A 50 2.986 4.739 -8.825 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.499 4.653 -7.892 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.078 6.144 -8.768 1.00 0.00 H new ATOM 786 N CYS A 51 5.994 6.963 -8.645 1.00 0.00 N ATOM 787 CA CYS A 51 6.027 8.393 -8.362 1.00 0.00 C ATOM 788 C CYS A 51 7.336 8.782 -7.681 1.00 0.00 C ATOM 789 O CYS A 51 7.592 9.961 -7.435 1.00 0.00 O ATOM 790 CB CYS A 51 4.842 8.786 -7.477 1.00 0.00 C ATOM 791 SG CYS A 51 5.123 8.518 -5.697 1.00 0.00 S ATOM 0 H CYS A 51 5.709 6.384 -7.855 1.00 0.00 H new ATOM 0 HA CYS A 51 5.958 8.928 -9.309 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.611 9.838 -7.643 1.00 0.00 H new ATOM 0 HB3 CYS A 51 3.966 8.215 -7.786 1.00 0.00 H new ATOM 0 HG CYS A 51 4.955 7.260 -5.416 1.00 0.00 H new ATOM 796 N ARG A 52 8.161 7.784 -7.381 1.00 0.00 N ATOM 797 CA ARG A 52 9.442 8.022 -6.727 1.00 0.00 C ATOM 798 C ARG A 52 9.347 9.194 -5.755 1.00 0.00 C ATOM 799 O ARG A 52 10.006 10.217 -5.934 1.00 0.00 O ATOM 800 CB ARG A 52 10.527 8.300 -7.771 1.00 0.00 C ATOM 801 CG ARG A 52 10.350 7.511 -9.059 1.00 0.00 C ATOM 802 CD ARG A 52 10.898 6.098 -8.925 1.00 0.00 C ATOM 803 NE ARG A 52 12.063 5.881 -9.779 1.00 0.00 N ATOM 804 CZ ARG A 52 11.994 5.760 -11.100 1.00 0.00 C ATOM 805 NH1 ARG A 52 10.821 5.835 -11.715 1.00 0.00 N ATOM 806 NH2 ARG A 52 13.098 5.564 -11.808 1.00 0.00 N ATOM 0 H ARG A 52 7.965 6.803 -7.580 1.00 0.00 H new ATOM 0 HA ARG A 52 9.707 7.126 -6.165 1.00 0.00 H new ATOM 0 HB2 ARG A 52 10.530 9.365 -8.005 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.501 8.065 -7.342 1.00 0.00 H new ATOM 0 HG2 ARG A 52 9.292 7.469 -9.319 1.00 0.00 H new ATOM 0 HG3 ARG A 52 10.859 8.024 -9.875 1.00 0.00 H new ATOM 0 HD2 ARG A 52 11.170 5.911 -7.886 1.00 0.00 H new ATOM 0 HD3 ARG A 52 10.119 5.381 -9.184 1.00 0.00 H new ATOM 0 HE ARG A 52 12.980 5.819 -9.337 1.00 0.00 H new ATOM 0 HH11 ARG A 52 9.970 5.986 -11.173 1.00 0.00 H new ATOM 0 HH12 ARG A 52 10.770 5.742 -12.729 1.00 0.00 H new ATOM 0 HH21 ARG A 52 14.002 5.506 -11.338 1.00 0.00 H new ATOM 0 HH22 ARG A 52 13.044 5.471 -12.822 1.00 0.00 H new ATOM 820 N MET A 53 8.524 9.034 -4.724 1.00 0.00 N ATOM 821 CA MET A 53 8.343 10.077 -3.721 1.00 0.00 C ATOM 822 C MET A 53 8.553 9.523 -2.315 1.00 0.00 C ATOM 823 O MET A 53 7.847 8.611 -1.886 1.00 0.00 O ATOM 824 CB MET A 53 6.946 10.689 -3.837 1.00 0.00 C ATOM 825 CG MET A 53 6.843 12.087 -3.245 1.00 0.00 C ATOM 826 SD MET A 53 5.141 12.575 -2.908 1.00 0.00 S ATOM 827 CE MET A 53 4.695 11.395 -1.638 1.00 0.00 C ATOM 0 H MET A 53 7.972 8.192 -4.561 1.00 0.00 H new ATOM 0 HA MET A 53 9.088 10.852 -3.901 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.661 10.727 -4.888 1.00 0.00 H new ATOM 0 HB3 MET A 53 6.230 10.037 -3.336 1.00 0.00 H new ATOM 0 HG2 MET A 53 7.419 12.129 -2.320 1.00 0.00 H new ATOM 0 HG3 MET A 53 7.293 12.803 -3.933 1.00 0.00 H new ATOM 0 HE1 MET A 53 3.813 11.750 -1.104 1.00 0.00 H new ATOM 0 HE2 MET A 53 4.477 10.431 -2.098 1.00 0.00 H new ATOM 0 HE3 MET A 53 5.523 11.284 -0.938 1.00 0.00 H new