USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 323 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 30 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 34 HIS : no HE2:sc= 1.09 K(o=1.1,f=-3.6!) USER MOD Set 2.1: A 21 ASN : amide:sc= 2.11 K(o=3.4,f=0.67) USER MOD Set 2.2: A 23 TYR OH : rot -78:sc= 1.28 USER MOD Single : A 1 PHE N :NH3+ -124:sc= 1.19 (180deg=0.157) USER MOD Single : A 2 GLN : amide:sc= 1.09 K(o=1.1,f=-0.13) USER MOD Single : A 4 ASN : amide:sc= 1.07 K(o=1.1,f=-0.023) USER MOD Single : A 13 HIS : no HE2:sc= 0.688 K(o=0.69,f=-3.1!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -92:sc= 1.19 USER MOD Single : A 25 ASN : amide:sc= 1.83 K(o=1.8,f=-6.5!) USER MOD Single : A 28 MET CE :methyl 175:sc= 0 (180deg=-0.0655) USER MOD Single : A 33 LYS NZ :NH3+ -164:sc= -0.0251 (180deg=-0.226) USER MOD Single : A 37 ASN : amide:sc=-0.00253 K(o=-0.0025,f=-0.64) USER MOD Single : A 42 GLN : amide:sc= -1.07 K(o=-1.1,f=-1.8) USER MOD Single : A 44 HIS : no HE2:sc= 0.964 K(o=0.96,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -14.816 6.004 4.522 1.00 0.00 N ATOM 2 CA PHE A 1 -13.551 5.317 4.198 1.00 0.00 C ATOM 3 C PHE A 1 -12.775 6.232 3.258 1.00 0.00 C ATOM 4 O PHE A 1 -13.083 6.270 2.076 1.00 0.00 O ATOM 5 CB PHE A 1 -13.810 3.905 3.636 1.00 0.00 C ATOM 6 CG PHE A 1 -15.225 3.383 3.825 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.579 2.688 4.997 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.210 3.680 2.861 1.00 0.00 C ATOM 9 CE1 PHE A 1 -16.916 2.310 5.214 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.546 3.306 3.084 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.902 2.630 4.263 1.00 0.00 C ATOM 0 H1 PHE A 1 -14.906 6.098 5.554 1.00 0.00 H new ATOM 0 H2 PHE A 1 -14.819 6.949 4.087 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.616 5.450 4.154 1.00 0.00 H new ATOM 0 HA PHE A 1 -12.947 5.142 5.089 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.580 3.908 2.571 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.117 3.210 4.110 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -14.824 2.445 5.730 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -15.938 4.195 1.951 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.186 1.774 6.112 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.301 3.539 2.347 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.932 2.356 4.439 1.00 0.00 H new ATOM 23 N GLN A 2 -11.843 7.031 3.806 1.00 0.00 N ATOM 24 CA GLN A 2 -10.725 7.669 3.100 1.00 0.00 C ATOM 25 C GLN A 2 -9.885 8.408 4.144 1.00 0.00 C ATOM 26 O GLN A 2 -8.825 7.955 4.568 1.00 0.00 O ATOM 27 CB GLN A 2 -11.203 8.597 1.951 1.00 0.00 C ATOM 28 CG GLN A 2 -10.733 8.118 0.566 1.00 0.00 C ATOM 29 CD GLN A 2 -11.852 8.147 -0.474 1.00 0.00 C ATOM 30 OE1 GLN A 2 -12.398 9.201 -0.781 1.00 0.00 O ATOM 31 NE2 GLN A 2 -12.199 7.004 -1.044 1.00 0.00 N ATOM 0 H GLN A 2 -11.852 7.258 4.800 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.116 6.913 2.605 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.292 8.651 1.962 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -10.832 9.607 2.127 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -9.910 8.748 0.227 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -10.344 7.103 0.649 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.733 6.138 -0.775 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.933 6.989 -1.752 1.00 0.00 H new ATOM 40 N GLY A 3 -10.444 9.519 4.621 1.00 0.00 N ATOM 41 CA GLY A 3 -9.841 10.477 5.549 1.00 0.00 C ATOM 42 C GLY A 3 -9.932 10.005 6.995 1.00 0.00 C ATOM 43 O GLY A 3 -10.449 10.713 7.857 1.00 0.00 O ATOM 0 H GLY A 3 -11.390 9.792 4.353 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.795 10.631 5.283 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.340 11.441 5.450 1.00 0.00 H new ATOM 47 N ASN A 4 -9.484 8.775 7.236 1.00 0.00 N ATOM 48 CA ASN A 4 -9.336 8.133 8.534 1.00 0.00 C ATOM 49 C ASN A 4 -8.340 6.985 8.376 1.00 0.00 C ATOM 50 O ASN A 4 -7.339 6.995 9.086 1.00 0.00 O ATOM 51 CB ASN A 4 -10.684 7.648 9.108 1.00 0.00 C ATOM 52 CG ASN A 4 -11.067 8.398 10.383 1.00 0.00 C ATOM 53 OD1 ASN A 4 -11.321 7.787 11.412 1.00 0.00 O ATOM 54 ND2 ASN A 4 -11.124 9.721 10.335 1.00 0.00 N ATOM 0 H ASN A 4 -9.196 8.161 6.475 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.961 8.857 9.257 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.466 7.782 8.360 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.625 6.580 9.319 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -11.384 10.251 11.167 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -10.908 10.210 9.466 1.00 0.00 H new ATOM 61 N PRO A 5 -8.532 6.044 7.422 1.00 0.00 N ATOM 62 CA PRO A 5 -7.473 5.115 7.058 1.00 0.00 C ATOM 63 C PRO A 5 -6.223 5.839 6.536 1.00 0.00 C ATOM 64 O PRO A 5 -5.118 5.459 6.915 1.00 0.00 O ATOM 65 CB PRO A 5 -8.097 4.165 6.037 1.00 0.00 C ATOM 66 CG PRO A 5 -9.349 4.834 5.519 1.00 0.00 C ATOM 67 CD PRO A 5 -9.761 5.719 6.695 1.00 0.00 C ATOM 0 HA PRO A 5 -7.106 4.559 7.921 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.402 3.964 5.222 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.334 3.206 6.497 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.155 5.418 4.620 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.122 4.108 5.267 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.255 6.625 6.344 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.468 5.200 7.342 1.00 0.00 H new ATOM 75 N CYS A 6 -6.373 6.872 5.694 1.00 0.00 N ATOM 76 CA CYS A 6 -5.258 7.664 5.187 1.00 0.00 C ATOM 77 C CYS A 6 -5.174 8.981 5.956 1.00 0.00 C ATOM 78 O CYS A 6 -5.878 9.937 5.631 1.00 0.00 O ATOM 79 CB CYS A 6 -5.403 7.939 3.683 1.00 0.00 C ATOM 80 SG CYS A 6 -4.842 6.639 2.550 1.00 0.00 S ATOM 0 H CYS A 6 -7.282 7.179 5.347 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.340 7.095 5.333 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.454 8.139 3.475 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.853 8.851 3.451 1.00 0.00 H new ATOM 85 N GLU A 7 -4.263 9.044 6.928 1.00 0.00 N ATOM 86 CA GLU A 7 -3.738 10.293 7.465 1.00 0.00 C ATOM 87 C GLU A 7 -2.224 10.095 7.606 1.00 0.00 C ATOM 88 O GLU A 7 -1.725 9.742 8.671 1.00 0.00 O ATOM 89 CB GLU A 7 -4.473 10.680 8.761 1.00 0.00 C ATOM 90 CG GLU A 7 -4.151 12.126 9.163 1.00 0.00 C ATOM 91 CD GLU A 7 -5.011 12.599 10.339 1.00 0.00 C ATOM 92 OE1 GLU A 7 -6.218 12.835 10.106 1.00 0.00 O ATOM 93 OE2 GLU A 7 -4.450 12.740 11.448 1.00 0.00 O ATOM 0 H GLU A 7 -3.865 8.214 7.369 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.912 11.146 6.809 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.548 10.568 8.621 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.184 10.002 9.564 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.097 12.202 9.431 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.311 12.784 8.309 1.00 0.00 H new ATOM 100 N CYS A 8 -1.508 10.199 6.478 1.00 0.00 N ATOM 101 CA CYS A 8 -0.122 9.760 6.336 1.00 0.00 C ATOM 102 C CYS A 8 0.574 10.513 5.192 1.00 0.00 C ATOM 103 O CYS A 8 -0.108 11.149 4.387 1.00 0.00 O ATOM 104 CB CYS A 8 -0.122 8.248 6.066 1.00 0.00 C ATOM 105 SG CYS A 8 0.423 7.275 7.488 1.00 0.00 S ATOM 0 H CYS A 8 -1.890 10.601 5.622 1.00 0.00 H new ATOM 0 HA CYS A 8 0.429 9.975 7.251 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.127 7.935 5.783 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.529 8.036 5.217 1.00 0.00 H new ATOM 110 N PRO A 9 1.917 10.442 5.097 1.00 0.00 N ATOM 111 CA PRO A 9 2.680 11.171 4.090 1.00 0.00 C ATOM 112 C PRO A 9 2.649 10.475 2.722 1.00 0.00 C ATOM 113 O PRO A 9 2.458 9.262 2.619 1.00 0.00 O ATOM 114 CB PRO A 9 4.108 11.205 4.647 1.00 0.00 C ATOM 115 CG PRO A 9 4.220 9.886 5.408 1.00 0.00 C ATOM 116 CD PRO A 9 2.816 9.700 5.978 1.00 0.00 C ATOM 0 HA PRO A 9 2.266 12.164 3.917 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.849 11.274 3.850 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.264 12.062 5.302 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.501 9.063 4.751 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.972 9.937 6.195 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.546 8.645 6.011 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.758 10.076 7.000 1.00 0.00 H new ATOM 124 N ARG A 10 2.983 11.231 1.667 1.00 0.00 N ATOM 125 CA ARG A 10 3.273 10.717 0.323 1.00 0.00 C ATOM 126 C ARG A 10 4.664 10.054 0.272 1.00 0.00 C ATOM 127 O ARG A 10 5.453 10.313 -0.634 1.00 0.00 O ATOM 128 CB ARG A 10 3.146 11.856 -0.709 1.00 0.00 C ATOM 129 CG ARG A 10 1.694 12.297 -0.949 1.00 0.00 C ATOM 130 CD ARG A 10 1.590 13.492 -1.911 1.00 0.00 C ATOM 131 NE ARG A 10 2.132 13.202 -3.257 1.00 0.00 N ATOM 132 CZ ARG A 10 3.316 13.588 -3.763 1.00 0.00 C ATOM 133 NH1 ARG A 10 4.184 14.286 -3.032 1.00 0.00 N ATOM 134 NH2 ARG A 10 3.635 13.270 -5.017 1.00 0.00 N ATOM 0 H ARG A 10 3.061 12.246 1.728 1.00 0.00 H new ATOM 0 HA ARG A 10 2.544 9.946 0.073 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.727 12.713 -0.368 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.581 11.531 -1.654 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.126 11.459 -1.353 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.236 12.562 0.004 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.545 13.787 -2.003 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.125 14.341 -1.486 1.00 0.00 H new ATOM 0 HE ARG A 10 1.539 12.645 -3.872 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.955 14.537 -2.070 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.077 14.570 -3.434 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.982 12.735 -5.590 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.533 13.561 -5.404 1.00 0.00 H new ATOM 148 N ALA A 11 4.997 9.238 1.273 1.00 0.00 N ATOM 149 CA ALA A 11 6.249 8.530 1.368 1.00 0.00 C ATOM 150 C ALA A 11 6.374 7.507 0.246 1.00 0.00 C ATOM 151 O ALA A 11 5.447 6.722 0.022 1.00 0.00 O ATOM 152 CB ALA A 11 6.371 7.863 2.743 1.00 0.00 C ATOM 0 H ALA A 11 4.374 9.054 2.059 1.00 0.00 H new ATOM 0 HA ALA A 11 7.067 9.242 1.259 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.320 7.330 2.806 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.330 8.625 3.522 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.550 7.159 2.880 1.00 0.00 H new ATOM 158 N LEU A 12 7.518 7.508 -0.442 1.00 0.00 N ATOM 159 CA LEU A 12 7.986 6.483 -1.369 1.00 0.00 C ATOM 160 C LEU A 12 8.729 5.367 -0.604 1.00 0.00 C ATOM 161 O LEU A 12 9.762 4.867 -1.054 1.00 0.00 O ATOM 162 CB LEU A 12 8.908 7.217 -2.362 1.00 0.00 C ATOM 163 CG LEU A 12 8.209 7.919 -3.538 1.00 0.00 C ATOM 164 CD1 LEU A 12 7.845 6.918 -4.644 1.00 0.00 C ATOM 165 CD2 LEU A 12 6.982 8.774 -3.193 1.00 0.00 C ATOM 0 H LEU A 12 8.183 8.277 -0.359 1.00 0.00 H new ATOM 0 HA LEU A 12 7.167 5.991 -1.894 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.484 7.961 -1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.620 6.497 -2.766 1.00 0.00 H new ATOM 0 HG LEU A 12 8.959 8.630 -3.885 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.352 7.443 -5.462 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.752 6.439 -5.014 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.173 6.160 -4.242 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.578 9.216 -4.104 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.222 8.148 -2.726 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.273 9.567 -2.504 1.00 0.00 H new ATOM 177 N HIS A 13 8.201 4.927 0.538 1.00 0.00 N ATOM 178 CA HIS A 13 8.768 3.847 1.344 1.00 0.00 C ATOM 179 C HIS A 13 8.106 2.537 0.902 1.00 0.00 C ATOM 180 O HIS A 13 7.358 1.933 1.665 1.00 0.00 O ATOM 181 CB HIS A 13 8.593 4.172 2.839 1.00 0.00 C ATOM 182 CG HIS A 13 9.494 3.347 3.729 1.00 0.00 C ATOM 183 ND1 HIS A 13 9.275 2.063 4.188 1.00 0.00 N ATOM 184 CD2 HIS A 13 10.723 3.737 4.196 1.00 0.00 C ATOM 185 CE1 HIS A 13 10.351 1.695 4.900 1.00 0.00 C ATOM 186 NE2 HIS A 13 11.258 2.684 4.941 1.00 0.00 N ATOM 0 H HIS A 13 7.349 5.320 0.937 1.00 0.00 H new ATOM 0 HA HIS A 13 9.842 3.738 1.193 1.00 0.00 H new ATOM 0 HB2 HIS A 13 8.799 5.230 3.002 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.555 4.002 3.124 1.00 0.00 H new ATOM 0 HD1 HIS A 13 8.444 1.496 4.017 1.00 0.00 H new ATOM 0 HD2 HIS A 13 11.195 4.692 4.019 1.00 0.00 H new ATOM 0 HE1 HIS A 13 10.471 0.733 5.376 1.00 0.00 H new ATOM 194 N ARG A 14 8.299 2.176 -0.373 1.00 0.00 N ATOM 195 CA ARG A 14 7.432 1.243 -1.100 1.00 0.00 C ATOM 196 C ARG A 14 7.332 -0.137 -0.448 1.00 0.00 C ATOM 197 O ARG A 14 8.336 -0.676 0.010 1.00 0.00 O ATOM 198 CB ARG A 14 7.920 1.087 -2.541 1.00 0.00 C ATOM 199 CG ARG A 14 7.638 2.311 -3.423 1.00 0.00 C ATOM 200 CD ARG A 14 8.304 2.184 -4.800 1.00 0.00 C ATOM 201 NE ARG A 14 8.000 0.893 -5.447 1.00 0.00 N ATOM 202 CZ ARG A 14 7.968 0.641 -6.768 1.00 0.00 C ATOM 203 NH1 ARG A 14 8.131 1.602 -7.678 1.00 0.00 N ATOM 204 NH2 ARG A 14 7.771 -0.595 -7.195 1.00 0.00 N ATOM 0 H ARG A 14 9.073 2.529 -0.936 1.00 0.00 H new ATOM 0 HA ARG A 14 6.433 1.678 -1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.993 0.895 -2.533 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.443 0.213 -2.984 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.562 2.429 -3.549 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.001 3.210 -2.925 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.967 2.999 -5.441 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.383 2.289 -4.691 1.00 0.00 H new ATOM 0 HE ARG A 14 7.792 0.110 -4.828 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.286 2.565 -7.380 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.101 1.374 -8.672 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.644 -1.352 -6.524 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.746 -0.791 -8.196 1.00 0.00 H new ATOM 218 N VAL A 15 6.134 -0.740 -0.491 1.00 0.00 N ATOM 219 CA VAL A 15 5.849 -2.044 0.118 1.00 0.00 C ATOM 220 C VAL A 15 4.883 -2.865 -0.713 1.00 0.00 C ATOM 221 O VAL A 15 4.192 -2.297 -1.546 1.00 0.00 O ATOM 222 CB VAL A 15 5.253 -1.909 1.518 1.00 0.00 C ATOM 223 CG1 VAL A 15 6.065 -0.961 2.365 1.00 0.00 C ATOM 224 CG2 VAL A 15 3.799 -1.424 1.531 1.00 0.00 C ATOM 0 H VAL A 15 5.326 -0.328 -0.957 1.00 0.00 H new ATOM 0 HA VAL A 15 6.814 -2.548 0.172 1.00 0.00 H new ATOM 0 HB VAL A 15 5.277 -2.919 1.927 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.618 -0.884 3.356 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.085 -1.336 2.455 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.080 0.023 1.897 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.448 -1.354 2.561 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.738 -0.443 1.059 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.175 -2.130 0.982 1.00 0.00 H new ATOM 234 N CYS A 16 4.726 -4.157 -0.407 1.00 0.00 N ATOM 235 CA CYS A 16 3.825 -5.035 -1.135 1.00 0.00 C ATOM 236 C CYS A 16 2.660 -5.519 -0.277 1.00 0.00 C ATOM 237 O CYS A 16 2.850 -5.877 0.886 1.00 0.00 O ATOM 238 CB CYS A 16 4.658 -6.192 -1.661 1.00 0.00 C ATOM 239 SG CYS A 16 3.779 -7.341 -2.728 1.00 0.00 S ATOM 0 H CYS A 16 5.224 -4.617 0.355 1.00 0.00 H new ATOM 0 HA CYS A 16 3.361 -4.491 -1.958 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.508 -5.787 -2.211 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.061 -6.744 -0.812 1.00 0.00 H new ATOM 244 N GLY A 17 1.449 -5.509 -0.855 1.00 0.00 N ATOM 245 CA GLY A 17 0.349 -6.328 -0.376 1.00 0.00 C ATOM 246 C GLY A 17 0.229 -7.627 -1.188 1.00 0.00 C ATOM 247 O GLY A 17 0.706 -7.716 -2.315 1.00 0.00 O ATOM 0 H GLY A 17 1.216 -4.932 -1.663 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.501 -6.567 0.677 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.583 -5.766 -0.444 1.00 0.00 H new ATOM 251 N SER A 18 -0.503 -8.600 -0.637 1.00 0.00 N ATOM 252 CA SER A 18 -0.493 -10.012 -1.056 1.00 0.00 C ATOM 253 C SER A 18 -0.730 -10.346 -2.532 1.00 0.00 C ATOM 254 O SER A 18 -0.216 -11.362 -2.996 1.00 0.00 O ATOM 255 CB SER A 18 -1.448 -10.831 -0.177 1.00 0.00 C ATOM 256 OG SER A 18 -2.810 -10.567 -0.456 1.00 0.00 O ATOM 0 H SER A 18 -1.141 -8.424 0.139 1.00 0.00 H new ATOM 0 HA SER A 18 0.552 -10.288 -0.914 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.250 -11.893 -0.325 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.247 -10.612 0.872 1.00 0.00 H new ATOM 0 HG SER A 18 -3.376 -11.114 0.128 1.00 0.00 H new ATOM 262 N ASP A 19 -1.453 -9.509 -3.275 1.00 0.00 N ATOM 263 CA ASP A 19 -1.654 -9.654 -4.718 1.00 0.00 C ATOM 264 C ASP A 19 -0.340 -9.475 -5.512 1.00 0.00 C ATOM 265 O ASP A 19 -0.283 -9.828 -6.686 1.00 0.00 O ATOM 266 CB ASP A 19 -2.757 -8.658 -5.138 1.00 0.00 C ATOM 267 CG ASP A 19 -2.692 -8.187 -6.597 1.00 0.00 C ATOM 268 OD1 ASP A 19 -2.037 -7.141 -6.826 1.00 0.00 O ATOM 269 OD2 ASP A 19 -3.356 -8.826 -7.440 1.00 0.00 O ATOM 0 H ASP A 19 -1.925 -8.694 -2.884 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.976 -10.668 -4.954 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.728 -9.122 -4.966 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.702 -7.785 -4.488 1.00 0.00 H new ATOM 274 N GLY A 20 0.726 -8.950 -4.886 1.00 0.00 N ATOM 275 CA GLY A 20 1.854 -8.338 -5.591 1.00 0.00 C ATOM 276 C GLY A 20 1.685 -6.818 -5.676 1.00 0.00 C ATOM 277 O GLY A 20 2.580 -6.114 -6.153 1.00 0.00 O ATOM 0 H GLY A 20 0.826 -8.940 -3.871 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.784 -8.576 -5.074 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.931 -8.756 -6.595 1.00 0.00 H new ATOM 281 N ASN A 21 0.547 -6.323 -5.173 1.00 0.00 N ATOM 282 CA ASN A 21 0.059 -4.957 -5.194 1.00 0.00 C ATOM 283 C ASN A 21 1.028 -4.102 -4.384 1.00 0.00 C ATOM 284 O ASN A 21 0.907 -3.995 -3.163 1.00 0.00 O ATOM 285 CB ASN A 21 -1.379 -4.922 -4.614 1.00 0.00 C ATOM 286 CG ASN A 21 -2.353 -4.092 -5.443 1.00 0.00 C ATOM 287 OD1 ASN A 21 -2.871 -3.074 -4.985 1.00 0.00 O ATOM 288 ND2 ASN A 21 -2.659 -4.547 -6.648 1.00 0.00 N ATOM 0 H ASN A 21 -0.113 -6.938 -4.696 1.00 0.00 H new ATOM 0 HA ASN A 21 0.010 -4.562 -6.209 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.756 -5.942 -4.539 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.343 -4.520 -3.601 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.340 -4.051 -7.223 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.214 -5.394 -7.002 1.00 0.00 H new ATOM 295 N THR A 22 2.077 -3.590 -5.030 1.00 0.00 N ATOM 296 CA THR A 22 2.967 -2.661 -4.386 1.00 0.00 C ATOM 297 C THR A 22 2.198 -1.358 -4.102 1.00 0.00 C ATOM 298 O THR A 22 1.402 -0.909 -4.925 1.00 0.00 O ATOM 299 CB THR A 22 4.280 -2.521 -5.173 1.00 0.00 C ATOM 300 OG1 THR A 22 4.845 -3.823 -5.329 1.00 0.00 O ATOM 301 CG2 THR A 22 5.294 -1.630 -4.437 1.00 0.00 C ATOM 0 H THR A 22 2.319 -3.811 -5.996 1.00 0.00 H new ATOM 0 HA THR A 22 3.298 -3.027 -3.414 1.00 0.00 H new ATOM 0 HB THR A 22 4.060 -2.059 -6.135 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.684 -3.757 -5.831 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.208 -1.556 -5.026 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.871 -0.635 -4.298 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.523 -2.066 -3.465 1.00 0.00 H new ATOM 309 N TYR A 23 2.488 -0.722 -2.968 1.00 0.00 N ATOM 310 CA TYR A 23 1.994 0.570 -2.537 1.00 0.00 C ATOM 311 C TYR A 23 3.200 1.447 -2.228 1.00 0.00 C ATOM 312 O TYR A 23 4.271 0.947 -1.875 1.00 0.00 O ATOM 313 CB TYR A 23 1.130 0.405 -1.277 1.00 0.00 C ATOM 314 CG TYR A 23 -0.205 -0.263 -1.537 1.00 0.00 C ATOM 315 CD1 TYR A 23 -0.300 -1.664 -1.483 1.00 0.00 C ATOM 316 CD2 TYR A 23 -1.332 0.506 -1.891 1.00 0.00 C ATOM 317 CE1 TYR A 23 -1.502 -2.304 -1.823 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.529 -0.130 -2.261 1.00 0.00 C ATOM 319 CZ TYR A 23 -2.610 -1.539 -2.253 1.00 0.00 C ATOM 320 OH TYR A 23 -3.727 -2.150 -2.742 1.00 0.00 O ATOM 0 H TYR A 23 3.121 -1.132 -2.282 1.00 0.00 H new ATOM 0 HA TYR A 23 1.381 1.024 -3.316 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.683 -0.181 -0.543 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.955 1.386 -0.836 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.555 -2.250 -1.179 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.275 1.584 -1.878 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.580 -3.379 -1.756 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.386 0.459 -2.551 1.00 0.00 H new ATOM 0 HH TYR A 23 -3.565 -2.438 -3.665 1.00 0.00 H new ATOM 330 N SER A 24 3.002 2.766 -2.306 1.00 0.00 N ATOM 331 CA SER A 24 4.026 3.759 -2.013 1.00 0.00 C ATOM 332 C SER A 24 4.575 3.625 -0.591 1.00 0.00 C ATOM 333 O SER A 24 5.729 3.965 -0.371 1.00 0.00 O ATOM 334 CB SER A 24 3.455 5.164 -2.239 1.00 0.00 C ATOM 335 OG SER A 24 4.477 6.136 -2.307 1.00 0.00 O ATOM 0 H SER A 24 2.109 3.175 -2.580 1.00 0.00 H new ATOM 0 HA SER A 24 4.862 3.588 -2.691 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.877 5.178 -3.163 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.769 5.413 -1.430 1.00 0.00 H new ATOM 0 HG SER A 24 4.633 6.510 -1.415 1.00 0.00 H new ATOM 341 N ASN A 25 3.777 3.145 0.369 1.00 0.00 N ATOM 342 CA ASN A 25 4.151 2.977 1.768 1.00 0.00 C ATOM 343 C ASN A 25 3.130 2.046 2.437 1.00 0.00 C ATOM 344 O ASN A 25 2.023 1.886 1.907 1.00 0.00 O ATOM 345 CB ASN A 25 4.239 4.354 2.467 1.00 0.00 C ATOM 346 CG ASN A 25 3.008 5.220 2.277 1.00 0.00 C ATOM 347 OD1 ASN A 25 1.988 4.968 2.902 1.00 0.00 O ATOM 348 ND2 ASN A 25 3.087 6.248 1.445 1.00 0.00 N ATOM 0 H ASN A 25 2.818 2.853 0.181 1.00 0.00 H new ATOM 0 HA ASN A 25 5.138 2.522 1.850 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.401 4.199 3.534 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.109 4.889 2.087 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.281 6.858 1.310 1.00 0.00 H new ATOM 0 HD22 ASN A 25 3.954 6.429 0.939 1.00 0.00 H new ATOM 355 N PRO A 26 3.463 1.426 3.588 1.00 0.00 N ATOM 356 CA PRO A 26 2.566 0.487 4.257 1.00 0.00 C ATOM 357 C PRO A 26 1.352 1.198 4.859 1.00 0.00 C ATOM 358 O PRO A 26 0.325 0.563 5.102 1.00 0.00 O ATOM 359 CB PRO A 26 3.416 -0.225 5.306 1.00 0.00 C ATOM 360 CG PRO A 26 4.505 0.776 5.637 1.00 0.00 C ATOM 361 CD PRO A 26 4.699 1.575 4.353 1.00 0.00 C ATOM 0 HA PRO A 26 2.142 -0.233 3.557 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.829 -0.482 6.188 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.833 -1.155 4.918 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.211 1.422 6.465 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.426 0.275 5.935 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.896 2.624 4.574 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.553 1.202 3.788 1.00 0.00 H new ATOM 369 N CYS A 27 1.447 2.520 5.052 1.00 0.00 N ATOM 370 CA CYS A 27 0.334 3.326 5.503 1.00 0.00 C ATOM 371 C CYS A 27 -0.752 3.388 4.430 1.00 0.00 C ATOM 372 O CYS A 27 -1.915 3.187 4.745 1.00 0.00 O ATOM 373 CB CYS A 27 0.803 4.724 5.899 1.00 0.00 C ATOM 374 SG CYS A 27 -0.351 5.451 7.088 1.00 0.00 S ATOM 0 H CYS A 27 2.304 3.050 4.896 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.095 2.858 6.389 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.801 4.672 6.334 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.873 5.357 5.014 1.00 0.00 H new ATOM 379 N MET A 28 -0.399 3.624 3.163 1.00 0.00 N ATOM 380 CA MET A 28 -1.346 3.619 2.049 1.00 0.00 C ATOM 381 C MET A 28 -1.989 2.240 1.862 1.00 0.00 C ATOM 382 O MET A 28 -3.187 2.176 1.590 1.00 0.00 O ATOM 383 CB MET A 28 -0.668 4.111 0.763 1.00 0.00 C ATOM 384 CG MET A 28 -0.577 5.643 0.768 1.00 0.00 C ATOM 385 SD MET A 28 0.372 6.396 -0.583 1.00 0.00 S ATOM 386 CE MET A 28 -0.510 5.760 -2.034 1.00 0.00 C ATOM 0 H MET A 28 0.560 3.825 2.882 1.00 0.00 H new ATOM 0 HA MET A 28 -2.153 4.312 2.287 1.00 0.00 H new ATOM 0 HB2 MET A 28 0.330 3.680 0.681 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.233 3.775 -0.107 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.589 6.046 0.741 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.134 5.956 1.713 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.096 6.209 -2.937 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.397 4.677 -2.082 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.568 6.012 -1.956 1.00 0.00 H new ATOM 396 N LEU A 29 -1.231 1.152 2.060 1.00 0.00 N ATOM 397 CA LEU A 29 -1.765 -0.211 2.105 1.00 0.00 C ATOM 398 C LEU A 29 -2.774 -0.332 3.228 1.00 0.00 C ATOM 399 O LEU A 29 -3.955 -0.528 2.974 1.00 0.00 O ATOM 400 CB LEU A 29 -0.603 -1.202 2.229 1.00 0.00 C ATOM 401 CG LEU A 29 -0.797 -2.676 2.526 1.00 0.00 C ATOM 402 CD1 LEU A 29 0.444 -3.449 2.061 1.00 0.00 C ATOM 403 CD2 LEU A 29 -1.143 -3.055 3.974 1.00 0.00 C ATOM 0 H LEU A 29 -0.221 1.197 2.194 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.297 -0.448 1.184 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.049 -1.147 1.292 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.051 -0.814 3.009 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.691 -2.955 1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.312 -4.510 2.271 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.581 -3.306 0.989 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.322 -3.081 2.592 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.255 -4.137 4.050 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.343 -2.725 4.637 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.077 -2.573 4.263 1.00 0.00 H new ATOM 415 N THR A 30 -2.336 -0.221 4.475 1.00 0.00 N ATOM 416 CA THR A 30 -3.256 -0.419 5.594 1.00 0.00 C ATOM 417 C THR A 30 -4.442 0.548 5.503 1.00 0.00 C ATOM 418 O THR A 30 -5.547 0.186 5.901 1.00 0.00 O ATOM 419 CB THR A 30 -2.523 -0.316 6.930 1.00 0.00 C ATOM 420 OG1 THR A 30 -3.092 -1.197 7.877 1.00 0.00 O ATOM 421 CG2 THR A 30 -2.550 1.094 7.490 1.00 0.00 C ATOM 0 H THR A 30 -1.375 -0.001 4.737 1.00 0.00 H new ATOM 0 HA THR A 30 -3.662 -1.429 5.533 1.00 0.00 H new ATOM 0 HB THR A 30 -1.485 -0.591 6.740 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.610 -1.120 8.727 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.017 1.118 8.440 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.069 1.774 6.787 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.583 1.404 7.646 1.00 0.00 H new ATOM 429 N CYS A 31 -4.222 1.757 4.970 1.00 0.00 N ATOM 430 CA CYS A 31 -5.253 2.720 4.696 1.00 0.00 C ATOM 431 C CYS A 31 -6.279 2.047 3.799 1.00 0.00 C ATOM 432 O CYS A 31 -7.355 1.708 4.272 1.00 0.00 O ATOM 433 CB CYS A 31 -4.697 3.999 4.046 1.00 0.00 C ATOM 434 SG CYS A 31 -5.888 4.989 3.092 1.00 0.00 S ATOM 0 H CYS A 31 -3.290 2.084 4.717 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.712 3.040 5.631 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.277 4.629 4.830 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.875 3.720 3.386 1.00 0.00 H new ATOM 439 N ALA A 32 -5.908 1.791 2.543 1.00 0.00 N ATOM 440 CA ALA A 32 -6.663 1.036 1.553 1.00 0.00 C ATOM 441 C ALA A 32 -7.405 -0.135 2.175 1.00 0.00 C ATOM 442 O ALA A 32 -8.584 -0.332 1.915 1.00 0.00 O ATOM 443 CB ALA A 32 -5.740 0.569 0.446 1.00 0.00 C ATOM 0 H ALA A 32 -5.019 2.127 2.172 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.418 1.698 1.129 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.312 0.005 -0.291 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.282 1.433 -0.035 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.961 -0.068 0.866 1.00 0.00 H new ATOM 449 N LYS A 33 -6.668 -0.964 2.910 1.00 0.00 N ATOM 450 CA LYS A 33 -7.156 -2.154 3.581 1.00 0.00 C ATOM 451 C LYS A 33 -8.415 -1.846 4.372 1.00 0.00 C ATOM 452 O LYS A 33 -9.488 -2.355 4.053 1.00 0.00 O ATOM 453 CB LYS A 33 -6.043 -2.771 4.433 1.00 0.00 C ATOM 454 CG LYS A 33 -6.478 -4.148 4.909 1.00 0.00 C ATOM 455 CD LYS A 33 -5.345 -4.860 5.621 1.00 0.00 C ATOM 456 CE LYS A 33 -5.939 -6.076 6.335 1.00 0.00 C ATOM 457 NZ LYS A 33 -6.742 -5.741 7.531 1.00 0.00 N ATOM 0 H LYS A 33 -5.670 -0.813 3.057 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.438 -2.902 2.840 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.125 -2.848 3.851 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.826 -2.130 5.288 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.331 -4.052 5.581 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.808 -4.743 4.058 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.580 -5.170 4.909 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.863 -4.193 6.336 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.565 -6.626 5.633 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.129 -6.743 6.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.881 -6.596 8.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.244 -5.022 8.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.667 -5.369 7.235 1.00 0.00 H new ATOM 471 N HIS A 34 -8.262 -0.992 5.378 1.00 0.00 N ATOM 472 CA HIS A 34 -9.347 -0.514 6.211 1.00 0.00 C ATOM 473 C HIS A 34 -10.367 0.307 5.422 1.00 0.00 C ATOM 474 O HIS A 34 -11.521 0.393 5.835 1.00 0.00 O ATOM 475 CB HIS A 34 -8.735 0.357 7.301 1.00 0.00 C ATOM 476 CG HIS A 34 -7.920 -0.418 8.309 1.00 0.00 C ATOM 477 ND1 HIS A 34 -6.551 -0.516 8.301 1.00 0.00 N ATOM 478 CD2 HIS A 34 -8.383 -1.211 9.325 1.00 0.00 C ATOM 479 CE1 HIS A 34 -6.184 -1.337 9.295 1.00 0.00 C ATOM 480 NE2 HIS A 34 -7.269 -1.799 9.939 1.00 0.00 N ATOM 0 H HIS A 34 -7.355 -0.606 5.639 1.00 0.00 H new ATOM 0 HA HIS A 34 -9.879 -1.371 6.624 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -8.101 1.112 6.837 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.533 0.887 7.822 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -5.922 -0.045 7.651 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -9.417 -1.356 9.602 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.164 -1.590 9.542 1.00 0.00 H new ATOM 488 N GLU A 35 -9.935 0.935 4.327 1.00 0.00 N ATOM 489 CA GLU A 35 -10.790 1.778 3.501 1.00 0.00 C ATOM 490 C GLU A 35 -11.807 0.897 2.755 1.00 0.00 C ATOM 491 O GLU A 35 -13.010 1.015 2.978 1.00 0.00 O ATOM 492 CB GLU A 35 -9.933 2.697 2.599 1.00 0.00 C ATOM 493 CG GLU A 35 -10.578 4.006 2.133 1.00 0.00 C ATOM 494 CD GLU A 35 -11.272 3.913 0.763 1.00 0.00 C ATOM 495 OE1 GLU A 35 -12.065 2.972 0.565 1.00 0.00 O ATOM 496 OE2 GLU A 35 -11.002 4.801 -0.080 1.00 0.00 O ATOM 0 H GLU A 35 -8.975 0.870 3.989 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.378 2.460 4.115 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.017 2.942 3.137 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.641 2.129 1.716 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.308 4.323 2.877 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -9.812 4.780 2.088 1.00 0.00 H new ATOM 503 N GLY A 36 -11.321 -0.040 1.935 1.00 0.00 N ATOM 504 CA GLY A 36 -12.142 -0.887 1.080 1.00 0.00 C ATOM 505 C GLY A 36 -11.417 -2.128 0.555 1.00 0.00 C ATOM 506 O GLY A 36 -11.851 -2.678 -0.455 1.00 0.00 O ATOM 0 H GLY A 36 -10.323 -0.231 1.849 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.024 -1.202 1.637 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.494 -0.298 0.233 1.00 0.00 H new ATOM 510 N ASN A 37 -10.332 -2.581 1.202 1.00 0.00 N ATOM 511 CA ASN A 37 -9.588 -3.775 0.796 1.00 0.00 C ATOM 512 C ASN A 37 -9.382 -4.689 2.011 1.00 0.00 C ATOM 513 O ASN A 37 -8.242 -5.020 2.295 1.00 0.00 O ATOM 514 CB ASN A 37 -8.233 -3.364 0.143 1.00 0.00 C ATOM 515 CG ASN A 37 -7.705 -4.371 -0.871 1.00 0.00 C ATOM 516 OD1 ASN A 37 -8.132 -5.517 -0.926 1.00 0.00 O ATOM 517 ND2 ASN A 37 -6.734 -3.962 -1.678 1.00 0.00 N ATOM 0 H ASN A 37 -9.946 -2.123 2.028 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.156 -4.330 0.049 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.356 -2.399 -0.348 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.489 -3.230 0.928 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.331 -4.606 -2.358 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.391 -3.003 -1.618 1.00 0.00 H new ATOM 524 N PRO A 38 -10.398 -5.119 2.785 1.00 0.00 N ATOM 525 CA PRO A 38 -10.148 -5.816 4.056 1.00 0.00 C ATOM 526 C PRO A 38 -9.328 -7.112 3.884 1.00 0.00 C ATOM 527 O PRO A 38 -8.642 -7.535 4.814 1.00 0.00 O ATOM 528 CB PRO A 38 -11.532 -6.053 4.670 1.00 0.00 C ATOM 529 CG PRO A 38 -12.489 -5.975 3.479 1.00 0.00 C ATOM 530 CD PRO A 38 -11.820 -4.969 2.544 1.00 0.00 C ATOM 0 HA PRO A 38 -9.524 -5.216 4.718 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.588 -7.023 5.163 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.769 -5.300 5.421 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.613 -6.946 3.000 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.481 -5.641 3.783 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -12.067 -5.174 1.502 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.151 -3.952 2.756 1.00 0.00 H new ATOM 538 N ASP A 39 -9.363 -7.658 2.667 1.00 0.00 N ATOM 539 CA ASP A 39 -8.641 -8.769 2.064 1.00 0.00 C ATOM 540 C ASP A 39 -7.126 -8.571 1.930 1.00 0.00 C ATOM 541 O ASP A 39 -6.369 -9.544 1.934 1.00 0.00 O ATOM 542 CB ASP A 39 -9.195 -8.859 0.637 1.00 0.00 C ATOM 543 CG ASP A 39 -10.658 -9.296 0.608 1.00 0.00 C ATOM 544 OD1 ASP A 39 -11.501 -8.404 0.866 1.00 0.00 O ATOM 545 OD2 ASP A 39 -10.907 -10.496 0.365 1.00 0.00 O ATOM 0 H ASP A 39 -10.003 -7.262 1.979 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.778 -9.645 2.698 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.099 -7.888 0.151 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.596 -9.565 0.061 1.00 0.00 H new ATOM 550 N LEU A 40 -6.683 -7.325 1.759 1.00 0.00 N ATOM 551 CA LEU A 40 -5.273 -6.945 1.661 1.00 0.00 C ATOM 552 C LEU A 40 -4.616 -7.239 3.000 1.00 0.00 C ATOM 553 O LEU A 40 -5.287 -7.349 4.016 1.00 0.00 O ATOM 554 CB LEU A 40 -5.197 -5.468 1.200 1.00 0.00 C ATOM 555 CG LEU A 40 -4.070 -4.545 1.674 1.00 0.00 C ATOM 556 CD1 LEU A 40 -2.672 -4.983 1.268 1.00 0.00 C ATOM 557 CD2 LEU A 40 -4.259 -3.091 1.193 1.00 0.00 C ATOM 0 H LEU A 40 -7.315 -6.528 1.683 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.721 -7.518 0.916 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.165 -5.476 0.111 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.137 -4.996 1.487 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.145 -4.608 2.760 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.942 -4.268 1.648 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.465 -5.969 1.683 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.605 -5.026 0.181 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.434 -2.478 1.556 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.277 -3.068 0.103 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.200 -2.699 1.580 1.00 0.00 H new ATOM 569 N VAL A 41 -3.295 -7.381 3.009 1.00 0.00 N ATOM 570 CA VAL A 41 -2.461 -7.612 4.167 1.00 0.00 C ATOM 571 C VAL A 41 -1.071 -7.072 3.863 1.00 0.00 C ATOM 572 O VAL A 41 -0.660 -7.039 2.699 1.00 0.00 O ATOM 573 CB VAL A 41 -2.371 -9.119 4.443 1.00 0.00 C ATOM 574 CG1 VAL A 41 -3.713 -9.706 4.856 1.00 0.00 C ATOM 575 CG2 VAL A 41 -1.875 -9.920 3.238 1.00 0.00 C ATOM 0 H VAL A 41 -2.750 -7.334 2.148 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.882 -7.115 5.041 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.651 -9.204 5.257 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.601 -10.774 5.041 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -4.061 -9.215 5.765 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.439 -9.550 4.058 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.833 -10.978 3.497 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.558 -9.778 2.400 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.880 -9.576 2.957 1.00 0.00 H new ATOM 585 N GLN A 42 -0.319 -6.731 4.909 1.00 0.00 N ATOM 586 CA GLN A 42 1.108 -6.511 4.794 1.00 0.00 C ATOM 587 C GLN A 42 1.776 -7.886 4.686 1.00 0.00 C ATOM 588 O GLN A 42 2.145 -8.472 5.701 1.00 0.00 O ATOM 589 CB GLN A 42 1.603 -5.701 6.006 1.00 0.00 C ATOM 590 CG GLN A 42 2.992 -5.098 5.758 1.00 0.00 C ATOM 591 CD GLN A 42 2.906 -3.932 4.777 1.00 0.00 C ATOM 592 OE1 GLN A 42 2.177 -2.976 5.009 1.00 0.00 O ATOM 593 NE2 GLN A 42 3.610 -3.979 3.659 1.00 0.00 N ATOM 0 H GLN A 42 -0.687 -6.602 5.852 1.00 0.00 H new ATOM 0 HA GLN A 42 1.361 -5.929 3.908 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.894 -4.903 6.224 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.638 -6.345 6.884 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.419 -4.756 6.701 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.661 -5.863 5.364 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.216 -4.778 3.471 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.547 -3.216 2.985 1.00 0.00 H new ATOM 602 N VAL A 43 1.909 -8.417 3.466 1.00 0.00 N ATOM 603 CA VAL A 43 2.716 -9.605 3.210 1.00 0.00 C ATOM 604 C VAL A 43 4.128 -9.401 3.727 1.00 0.00 C ATOM 605 O VAL A 43 4.656 -10.253 4.439 1.00 0.00 O ATOM 606 CB VAL A 43 2.732 -10.060 1.737 1.00 0.00 C ATOM 607 CG1 VAL A 43 1.541 -10.964 1.492 1.00 0.00 C ATOM 608 CG2 VAL A 43 2.633 -8.915 0.722 1.00 0.00 C ATOM 0 H VAL A 43 1.460 -8.034 2.634 1.00 0.00 H new ATOM 0 HA VAL A 43 2.235 -10.417 3.755 1.00 0.00 H new ATOM 0 HB VAL A 43 3.691 -10.556 1.590 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.541 -11.293 0.453 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.603 -11.833 2.147 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.621 -10.418 1.699 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.651 -9.322 -0.289 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.701 -8.371 0.877 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.476 -8.237 0.855 1.00 0.00 H new ATOM 618 N HIS A 44 4.721 -8.261 3.372 1.00 0.00 N ATOM 619 CA HIS A 44 6.006 -7.824 3.864 1.00 0.00 C ATOM 620 C HIS A 44 6.124 -6.317 3.622 1.00 0.00 C ATOM 621 O HIS A 44 5.443 -5.777 2.747 1.00 0.00 O ATOM 622 CB HIS A 44 7.094 -8.639 3.154 1.00 0.00 C ATOM 623 CG HIS A 44 7.126 -8.525 1.651 1.00 0.00 C ATOM 624 ND1 HIS A 44 7.677 -7.493 0.928 1.00 0.00 N ATOM 625 CD2 HIS A 44 6.699 -9.472 0.762 1.00 0.00 C ATOM 626 CE1 HIS A 44 7.583 -7.808 -0.373 1.00 0.00 C ATOM 627 NE2 HIS A 44 6.980 -9.000 -0.522 1.00 0.00 N ATOM 0 H HIS A 44 4.300 -7.605 2.715 1.00 0.00 H new ATOM 0 HA HIS A 44 6.121 -7.991 4.935 1.00 0.00 H new ATOM 0 HB2 HIS A 44 8.064 -8.330 3.543 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.964 -9.689 3.417 1.00 0.00 H new ATOM 0 HD1 HIS A 44 8.084 -6.640 1.312 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.230 -10.413 1.008 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.941 -7.192 -1.185 1.00 0.00 H new ATOM 635 N GLU A 45 6.957 -5.628 4.405 1.00 0.00 N ATOM 636 CA GLU A 45 7.467 -4.297 4.064 1.00 0.00 C ATOM 637 C GLU A 45 8.526 -4.493 2.951 1.00 0.00 C ATOM 638 O GLU A 45 8.884 -5.632 2.624 1.00 0.00 O ATOM 639 CB GLU A 45 8.020 -3.637 5.349 1.00 0.00 C ATOM 640 CG GLU A 45 7.460 -2.223 5.607 1.00 0.00 C ATOM 641 CD GLU A 45 8.127 -1.088 4.815 1.00 0.00 C ATOM 642 OE1 GLU A 45 9.108 -1.354 4.090 1.00 0.00 O ATOM 643 OE2 GLU A 45 7.639 0.059 4.914 1.00 0.00 O ATOM 0 H GLU A 45 7.299 -5.980 5.299 1.00 0.00 H new ATOM 0 HA GLU A 45 6.699 -3.624 3.682 1.00 0.00 H new ATOM 0 HB2 GLU A 45 7.787 -4.273 6.203 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.106 -3.582 5.280 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.395 -2.226 5.375 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.554 -2.003 6.670 1.00 0.00 H new ATOM 650 N GLY A 46 9.003 -3.418 2.326 1.00 0.00 N ATOM 651 CA GLY A 46 9.696 -3.464 1.038 1.00 0.00 C ATOM 652 C GLY A 46 8.793 -4.009 -0.089 1.00 0.00 C ATOM 653 O GLY A 46 7.794 -4.688 0.173 1.00 0.00 O ATOM 0 H GLY A 46 8.918 -2.475 2.706 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.038 -2.463 0.775 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.583 -4.091 1.126 1.00 0.00 H new ATOM 657 N PRO A 47 9.065 -3.684 -1.363 1.00 0.00 N ATOM 658 CA PRO A 47 8.085 -3.888 -2.423 1.00 0.00 C ATOM 659 C PRO A 47 8.197 -5.257 -3.108 1.00 0.00 C ATOM 660 O PRO A 47 9.206 -5.948 -2.974 1.00 0.00 O ATOM 661 CB PRO A 47 8.391 -2.760 -3.391 1.00 0.00 C ATOM 662 CG PRO A 47 9.915 -2.668 -3.344 1.00 0.00 C ATOM 663 CD PRO A 47 10.186 -2.887 -1.853 1.00 0.00 C ATOM 0 HA PRO A 47 7.065 -3.879 -2.038 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.031 -2.982 -4.396 1.00 0.00 H new ATOM 0 HB3 PRO A 47 7.921 -1.826 -3.083 1.00 0.00 H new ATOM 0 HG2 PRO A 47 10.391 -3.428 -3.964 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.279 -1.700 -3.690 1.00 0.00 H new ATOM 0 HD2 PRO A 47 11.132 -3.405 -1.699 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.253 -1.937 -1.323 1.00 0.00 H new ATOM 671 N CYS A 48 7.154 -5.635 -3.861 1.00 0.00 N ATOM 672 CA CYS A 48 7.194 -6.769 -4.779 1.00 0.00 C ATOM 673 C CYS A 48 7.754 -6.308 -6.120 1.00 0.00 C ATOM 674 O CYS A 48 8.710 -6.895 -6.621 1.00 0.00 O ATOM 675 CB CYS A 48 5.805 -7.398 -4.953 1.00 0.00 C ATOM 676 SG CYS A 48 5.270 -8.427 -3.566 1.00 0.00 S ATOM 0 H CYS A 48 6.254 -5.155 -3.846 1.00 0.00 H new ATOM 0 HA CYS A 48 7.843 -7.538 -4.361 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.075 -6.602 -5.101 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.805 -8.003 -5.859 1.00 0.00 H new