USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 400 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 37 CYS SG : rot -144:sc= 0.348 USER MOD Set 1.2: A 39 MET CE :methyl 159:sc= -0.192 (180deg=-0.371) USER MOD Set 1.3: A 40 CYS SG : rot 142:sc= 0.734 USER MOD Set 1.4: A 56 HIS : no HE2:sc= 0.312 K(o=1.2,f=0.29) USER MOD Set 2.1: A 10 CYS SG : rot 80:sc= -0.11 USER MOD Set 2.2: A 13 CYS SG : rot 59:sc= 0.719! USER MOD Set 2.3: A 29 HIS : no HD1:sc= -0.127 K(o=1.6,f=-1.2) USER MOD Set 2.4: A 33 HIS :FLIP no HD1:sc= 1.07! C(o=-12!,f=1.6!) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0354) USER MOD Single : A 9 LYS NZ :NH3+ -165:sc= 1.25 (180deg=1.22) USER MOD Single : A 16 MET CE :methyl 162:sc= -0.0827 (180deg=-0.496) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-2.2) USER MOD Single : A 21 TYR OH : rot -177:sc= -0.175 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 159:sc= -0.134 (180deg=-0.67) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -156:sc= 1.18 (180deg=0.79) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0.497 X(o=0.5,f=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -3.38! C(o=-3.4!,f=-5.8!) USER MOD Single : A 51 GLN : amide:sc= -1.23 K(o=-1.2,f=-5.8!) USER MOD Single : A 58 GLN :FLIP amide:sc= -0.634 F(o=-1.3,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 86 N HIS A 7 19.172 0.886 -1.617 1.00 0.00 N ATOM 87 CA HIS A 7 17.926 1.393 -2.107 1.00 0.00 C ATOM 88 C HIS A 7 16.779 0.850 -1.291 1.00 0.00 C ATOM 89 O HIS A 7 15.611 1.033 -1.631 1.00 0.00 O ATOM 90 CB HIS A 7 17.718 1.025 -3.570 1.00 0.00 C ATOM 91 CG HIS A 7 18.795 1.474 -4.501 1.00 0.00 C ATOM 92 ND1 HIS A 7 19.787 0.645 -4.974 1.00 0.00 N ATOM 93 CD2 HIS A 7 19.020 2.683 -5.053 1.00 0.00 C ATOM 94 CE1 HIS A 7 20.578 1.358 -5.780 1.00 0.00 C ATOM 95 NE2 HIS A 7 20.153 2.613 -5.867 1.00 0.00 N ATOM 0 HA HIS A 7 17.956 2.479 -2.019 1.00 0.00 H new ATOM 0 HB2 HIS A 7 17.624 -0.058 -3.645 1.00 0.00 H new ATOM 0 HB3 HIS A 7 16.772 1.451 -3.903 1.00 0.00 H new ATOM 0 HD2 HIS A 7 18.419 3.566 -4.891 1.00 0.00 H new ATOM 0 HE1 HIS A 7 21.445 0.967 -6.291 1.00 0.00 H new ATOM 0 HE2 HIS A 7 20.567 3.368 -6.414 1.00 0.00 H new ATOM 103 N LYS A 8 17.112 0.205 -0.213 1.00 0.00 N ATOM 104 CA LYS A 8 16.132 -0.397 0.632 1.00 0.00 C ATOM 105 C LYS A 8 15.516 0.661 1.532 1.00 0.00 C ATOM 106 O LYS A 8 15.932 0.864 2.655 1.00 0.00 O ATOM 107 CB LYS A 8 16.749 -1.543 1.451 1.00 0.00 C ATOM 108 CG LYS A 8 17.285 -2.703 0.613 1.00 0.00 C ATOM 109 CD LYS A 8 16.153 -3.490 -0.033 1.00 0.00 C ATOM 110 CE LYS A 8 16.673 -4.626 -0.907 1.00 0.00 C ATOM 111 NZ LYS A 8 17.361 -4.143 -2.122 1.00 0.00 N1+ ATOM 0 H LYS A 8 18.074 0.083 0.103 1.00 0.00 H new ATOM 0 HA LYS A 8 15.343 -0.828 0.016 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.562 -1.143 2.057 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.997 -1.926 2.140 1.00 0.00 H new ATOM 0 HG2 LYS A 8 17.950 -2.319 -0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 8 17.878 -3.366 1.243 1.00 0.00 H new ATOM 0 HD2 LYS A 8 15.506 -3.897 0.744 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.543 -2.818 -0.637 1.00 0.00 H new ATOM 0 HE2 LYS A 8 17.360 -5.241 -0.326 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.840 -5.266 -1.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.604 -4.952 -2.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 16.734 -3.497 -2.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 18.230 -3.640 -1.852 1.00 0.00 H new ATOM 125 N LYS A 9 14.623 1.408 0.964 1.00 0.00 N ATOM 126 CA LYS A 9 13.857 2.395 1.656 1.00 0.00 C ATOM 127 C LYS A 9 12.451 2.237 1.245 1.00 0.00 C ATOM 128 O LYS A 9 12.180 2.039 0.057 1.00 0.00 O ATOM 129 CB LYS A 9 14.253 3.806 1.236 1.00 0.00 C ATOM 130 CG LYS A 9 15.674 4.259 1.514 1.00 0.00 C ATOM 131 CD LYS A 9 15.940 5.559 0.754 1.00 0.00 C ATOM 132 CE LYS A 9 14.994 6.701 1.188 1.00 0.00 C ATOM 133 NZ LYS A 9 15.026 7.857 0.253 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.400 1.345 -0.029 1.00 0.00 H new ATOM 0 HA LYS A 9 14.020 2.264 2.726 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.077 3.897 0.164 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.577 4.504 1.731 1.00 0.00 H new ATOM 0 HG2 LYS A 9 15.818 4.412 2.584 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.382 3.490 1.204 1.00 0.00 H new ATOM 0 HD2 LYS A 9 16.973 5.866 0.916 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.824 5.382 -0.315 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.975 6.319 1.253 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.272 7.038 2.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.585 8.682 0.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 16.012 8.081 0.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.503 7.617 -0.613 1.00 0.00 H new ATOM 147 N CYS A 10 11.565 2.309 2.187 1.00 0.00 N ATOM 148 CA CYS A 10 10.170 2.404 1.884 1.00 0.00 C ATOM 149 C CYS A 10 10.032 3.726 1.177 1.00 0.00 C ATOM 150 O CYS A 10 10.344 4.727 1.768 1.00 0.00 O ATOM 151 CB CYS A 10 9.387 2.461 3.190 1.00 0.00 C ATOM 152 SG CYS A 10 7.552 2.651 3.066 1.00 0.00 S ATOM 0 H CYS A 10 11.785 2.304 3.183 1.00 0.00 H new ATOM 0 HA CYS A 10 9.805 1.565 1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.595 1.549 3.749 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.774 3.292 3.780 1.00 0.00 H new ATOM 0 HG CYS A 10 7.013 1.498 2.801 1.00 0.00 H new ATOM 157 N PRO A 11 9.600 3.770 -0.076 1.00 0.00 N ATOM 158 CA PRO A 11 9.503 5.047 -0.813 1.00 0.00 C ATOM 159 C PRO A 11 8.469 5.964 -0.161 1.00 0.00 C ATOM 160 O PRO A 11 8.486 7.181 -0.294 1.00 0.00 O ATOM 161 CB PRO A 11 9.013 4.628 -2.210 1.00 0.00 C ATOM 162 CG PRO A 11 9.180 3.141 -2.287 1.00 0.00 C ATOM 163 CD PRO A 11 9.184 2.613 -0.888 1.00 0.00 C ATOM 0 HA PRO A 11 10.447 5.592 -0.831 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.970 4.910 -2.357 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.591 5.125 -2.990 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.369 2.694 -2.863 1.00 0.00 H new ATOM 0 HG3 PRO A 11 10.110 2.886 -2.795 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.198 2.252 -0.594 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.876 1.778 -0.778 1.00 0.00 H new ATOM 171 N LEU A 12 7.634 5.332 0.609 1.00 0.00 N ATOM 172 CA LEU A 12 6.485 5.922 1.209 1.00 0.00 C ATOM 173 C LEU A 12 6.835 6.509 2.604 1.00 0.00 C ATOM 174 O LEU A 12 6.383 7.586 2.955 1.00 0.00 O ATOM 175 CB LEU A 12 5.433 4.814 1.273 1.00 0.00 C ATOM 176 CG LEU A 12 5.437 3.888 0.014 1.00 0.00 C ATOM 177 CD1 LEU A 12 4.445 2.775 0.110 1.00 0.00 C ATOM 178 CD2 LEU A 12 5.252 4.668 -1.277 1.00 0.00 C ATOM 0 H LEU A 12 7.745 4.346 0.844 1.00 0.00 H new ATOM 0 HA LEU A 12 6.103 6.766 0.634 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.606 4.208 2.162 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.446 5.264 1.382 1.00 0.00 H new ATOM 0 HG LEU A 12 6.428 3.434 -0.011 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.493 2.166 -0.792 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.675 2.157 0.978 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.442 3.189 0.215 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.262 3.980 -2.122 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.299 5.196 -1.250 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.063 5.389 -1.386 1.00 0.00 H new ATOM 190 N CYS A 13 7.648 5.793 3.386 1.00 0.00 N ATOM 191 CA CYS A 13 8.120 6.330 4.685 1.00 0.00 C ATOM 192 C CYS A 13 9.447 7.086 4.514 1.00 0.00 C ATOM 193 O CYS A 13 9.745 8.017 5.243 1.00 0.00 O ATOM 194 CB CYS A 13 8.403 5.213 5.721 1.00 0.00 C ATOM 195 SG CYS A 13 7.048 4.294 6.375 1.00 0.00 S ATOM 0 H CYS A 13 7.992 4.860 3.158 1.00 0.00 H new ATOM 0 HA CYS A 13 7.319 6.981 5.036 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.091 4.504 5.261 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.929 5.668 6.561 1.00 0.00 H new ATOM 0 HG CYS A 13 6.412 3.709 5.404 1.00 0.00 H new ATOM 200 N GLU A 14 10.231 6.625 3.551 1.00 0.00 N ATOM 201 CA GLU A 14 11.642 6.980 3.356 1.00 0.00 C ATOM 202 C GLU A 14 12.509 6.406 4.462 1.00 0.00 C ATOM 203 O GLU A 14 13.675 6.769 4.639 1.00 0.00 O ATOM 204 CB GLU A 14 11.927 8.453 3.079 1.00 0.00 C ATOM 205 CG GLU A 14 11.494 8.897 1.695 1.00 0.00 C ATOM 206 CD GLU A 14 12.244 10.116 1.248 1.00 0.00 C ATOM 207 OE1 GLU A 14 13.412 9.960 0.806 1.00 0.00 O1- ATOM 208 OE2 GLU A 14 11.715 11.242 1.363 1.00 0.00 O ATOM 0 H GLU A 14 9.894 5.965 2.851 1.00 0.00 H new ATOM 0 HA GLU A 14 11.923 6.503 2.417 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.416 9.062 3.825 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.995 8.637 3.195 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.658 8.087 0.984 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.424 9.107 1.697 1.00 0.00 H new ATOM 215 N LEU A 15 11.934 5.447 5.153 1.00 0.00 N ATOM 216 CA LEU A 15 12.603 4.720 6.191 1.00 0.00 C ATOM 217 C LEU A 15 13.534 3.734 5.524 1.00 0.00 C ATOM 218 O LEU A 15 13.135 3.035 4.579 1.00 0.00 O ATOM 219 CB LEU A 15 11.558 4.040 7.110 1.00 0.00 C ATOM 220 CG LEU A 15 12.070 3.242 8.324 1.00 0.00 C ATOM 221 CD1 LEU A 15 10.976 3.141 9.354 1.00 0.00 C ATOM 222 CD2 LEU A 15 12.485 1.834 7.929 1.00 0.00 C ATOM 0 H LEU A 15 10.970 5.150 5.001 1.00 0.00 H new ATOM 0 HA LEU A 15 13.192 5.375 6.833 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.885 4.814 7.479 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.962 3.366 6.495 1.00 0.00 H new ATOM 0 HG LEU A 15 12.937 3.766 8.726 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.337 2.576 10.214 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.684 4.141 9.673 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.115 2.632 8.921 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.841 1.299 8.809 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.629 1.308 7.506 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.283 1.884 7.188 1.00 0.00 H new ATOM 234 N MET A 16 14.737 3.696 6.001 1.00 0.00 N ATOM 235 CA MET A 16 15.788 2.940 5.419 1.00 0.00 C ATOM 236 C MET A 16 15.914 1.587 6.090 1.00 0.00 C ATOM 237 O MET A 16 15.805 1.469 7.324 1.00 0.00 O ATOM 238 CB MET A 16 17.088 3.731 5.561 1.00 0.00 C ATOM 239 CG MET A 16 18.277 3.086 4.908 1.00 0.00 C ATOM 240 SD MET A 16 19.790 4.082 5.030 1.00 0.00 S ATOM 241 CE MET A 16 20.005 4.163 6.812 1.00 0.00 C ATOM 0 H MET A 16 15.020 4.210 6.836 1.00 0.00 H new ATOM 0 HA MET A 16 15.573 2.765 4.365 1.00 0.00 H new ATOM 0 HB2 MET A 16 16.945 4.723 5.131 1.00 0.00 H new ATOM 0 HB3 MET A 16 17.301 3.870 6.621 1.00 0.00 H new ATOM 0 HG2 MET A 16 18.452 2.113 5.368 1.00 0.00 H new ATOM 0 HG3 MET A 16 18.052 2.906 3.857 1.00 0.00 H new ATOM 0 HE1 MET A 16 21.030 4.452 7.042 1.00 0.00 H new ATOM 0 HE2 MET A 16 19.318 4.900 7.228 1.00 0.00 H new ATOM 0 HE3 MET A 16 19.797 3.186 7.248 1.00 0.00 H new ATOM 251 N PHE A 17 16.122 0.590 5.289 1.00 0.00 N ATOM 252 CA PHE A 17 16.312 -0.755 5.732 1.00 0.00 C ATOM 253 C PHE A 17 17.724 -1.153 5.350 1.00 0.00 C ATOM 254 O PHE A 17 18.315 -0.522 4.465 1.00 0.00 O ATOM 255 CB PHE A 17 15.310 -1.702 5.043 1.00 0.00 C ATOM 256 CG PHE A 17 13.862 -1.421 5.324 1.00 0.00 C ATOM 257 CD1 PHE A 17 13.250 -1.950 6.445 1.00 0.00 C ATOM 258 CD2 PHE A 17 13.109 -0.645 4.456 1.00 0.00 C ATOM 259 CE1 PHE A 17 11.913 -1.712 6.698 1.00 0.00 C ATOM 260 CE2 PHE A 17 11.776 -0.401 4.704 1.00 0.00 C ATOM 261 CZ PHE A 17 11.176 -0.935 5.827 1.00 0.00 C ATOM 0 H PHE A 17 16.166 0.693 4.275 1.00 0.00 H new ATOM 0 HA PHE A 17 16.154 -0.824 6.808 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.470 -1.652 3.966 1.00 0.00 H new ATOM 0 HB3 PHE A 17 15.531 -2.724 5.351 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.824 -2.556 7.131 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.573 -0.227 3.575 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.445 -2.133 7.576 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.201 0.207 4.021 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.131 -0.745 6.024 1.00 0.00 H new ATOM 271 N PRO A 18 18.312 -2.154 6.021 1.00 0.00 N ATOM 272 CA PRO A 18 19.635 -2.657 5.658 1.00 0.00 C ATOM 273 C PRO A 18 19.662 -3.154 4.201 1.00 0.00 C ATOM 274 O PRO A 18 18.662 -3.675 3.696 1.00 0.00 O ATOM 275 CB PRO A 18 19.854 -3.834 6.616 1.00 0.00 C ATOM 276 CG PRO A 18 18.945 -3.569 7.760 1.00 0.00 C ATOM 277 CD PRO A 18 17.762 -2.842 7.202 1.00 0.00 C ATOM 0 HA PRO A 18 20.403 -1.888 5.733 1.00 0.00 H new ATOM 0 HB2 PRO A 18 19.618 -4.784 6.136 1.00 0.00 H new ATOM 0 HB3 PRO A 18 20.893 -3.891 6.941 1.00 0.00 H new ATOM 0 HG2 PRO A 18 18.639 -4.500 8.236 1.00 0.00 H new ATOM 0 HG3 PRO A 18 19.444 -2.970 8.522 1.00 0.00 H new ATOM 0 HD2 PRO A 18 16.960 -3.528 6.930 1.00 0.00 H new ATOM 0 HD3 PRO A 18 17.348 -2.136 7.922 1.00 0.00 H new ATOM 285 N PRO A 19 20.799 -3.014 3.511 1.00 0.00 N ATOM 286 CA PRO A 19 20.943 -3.421 2.098 1.00 0.00 C ATOM 287 C PRO A 19 20.689 -4.893 1.874 1.00 0.00 C ATOM 288 O PRO A 19 20.248 -5.308 0.799 1.00 0.00 O ATOM 289 CB PRO A 19 22.402 -3.083 1.773 1.00 0.00 C ATOM 290 CG PRO A 19 23.075 -2.959 3.094 1.00 0.00 C ATOM 291 CD PRO A 19 22.041 -2.427 4.032 1.00 0.00 C ATOM 0 HA PRO A 19 20.215 -2.913 1.466 1.00 0.00 H new ATOM 0 HB2 PRO A 19 22.862 -3.864 1.168 1.00 0.00 H new ATOM 0 HB3 PRO A 19 22.475 -2.156 1.205 1.00 0.00 H new ATOM 0 HG2 PRO A 19 23.450 -3.924 3.433 1.00 0.00 H new ATOM 0 HG3 PRO A 19 23.931 -2.287 3.035 1.00 0.00 H new ATOM 0 HD2 PRO A 19 22.232 -2.732 5.061 1.00 0.00 H new ATOM 0 HD3 PRO A 19 22.009 -1.338 4.023 1.00 0.00 H new ATOM 299 N ASN A 20 20.918 -5.673 2.890 1.00 0.00 N ATOM 300 CA ASN A 20 20.772 -7.093 2.766 1.00 0.00 C ATOM 301 C ASN A 20 19.506 -7.595 3.456 1.00 0.00 C ATOM 302 O ASN A 20 19.366 -8.796 3.719 1.00 0.00 O ATOM 303 CB ASN A 20 22.029 -7.838 3.267 1.00 0.00 C ATOM 304 CG ASN A 20 23.255 -7.675 2.355 1.00 0.00 C ATOM 305 OD1 ASN A 20 23.419 -6.673 1.655 1.00 0.00 O ATOM 306 ND2 ASN A 20 24.134 -8.641 2.376 1.00 0.00 N ATOM 0 H ASN A 20 21.207 -5.350 3.813 1.00 0.00 H new ATOM 0 HA ASN A 20 20.666 -7.314 1.704 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.280 -7.477 4.264 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.797 -8.899 3.361 1.00 0.00 H new ATOM 0 HD21 ASN A 20 24.977 -8.576 1.806 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.977 -9.460 2.963 1.00 0.00 H new ATOM 313 N TYR A 21 18.568 -6.685 3.703 1.00 0.00 N ATOM 314 CA TYR A 21 17.335 -6.990 4.323 1.00 0.00 C ATOM 315 C TYR A 21 16.425 -7.674 3.331 1.00 0.00 C ATOM 316 O TYR A 21 16.514 -7.458 2.110 1.00 0.00 O ATOM 317 CB TYR A 21 16.744 -5.687 4.851 1.00 0.00 C ATOM 318 CG TYR A 21 15.381 -5.723 5.456 1.00 0.00 C ATOM 319 CD1 TYR A 21 15.207 -6.026 6.784 1.00 0.00 C ATOM 320 CD2 TYR A 21 14.282 -5.404 4.702 1.00 0.00 C ATOM 321 CE1 TYR A 21 13.955 -6.014 7.361 1.00 0.00 C ATOM 322 CE2 TYR A 21 13.012 -5.395 5.256 1.00 0.00 C ATOM 323 CZ TYR A 21 12.858 -5.700 6.595 1.00 0.00 C ATOM 324 OH TYR A 21 11.604 -5.681 7.172 1.00 0.00 O ATOM 0 H TYR A 21 18.671 -5.699 3.462 1.00 0.00 H new ATOM 0 HA TYR A 21 17.466 -7.678 5.158 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.430 -5.290 5.600 1.00 0.00 H new ATOM 0 HB3 TYR A 21 16.723 -4.973 4.027 1.00 0.00 H new ATOM 0 HD1 TYR A 21 16.067 -6.278 7.387 1.00 0.00 H new ATOM 0 HD2 TYR A 21 14.408 -5.155 3.659 1.00 0.00 H new ATOM 0 HE1 TYR A 21 13.837 -6.250 8.408 1.00 0.00 H new ATOM 0 HE2 TYR A 21 12.153 -5.152 4.649 1.00 0.00 H new ATOM 0 HH TYR A 21 10.931 -5.487 6.486 1.00 0.00 H new ATOM 334 N ASP A 22 15.599 -8.496 3.865 1.00 0.00 N ATOM 335 CA ASP A 22 14.649 -9.319 3.136 1.00 0.00 C ATOM 336 C ASP A 22 13.720 -8.499 2.283 1.00 0.00 C ATOM 337 O ASP A 22 12.898 -7.732 2.780 1.00 0.00 O ATOM 338 CB ASP A 22 13.839 -10.215 4.086 1.00 0.00 C ATOM 339 CG ASP A 22 14.668 -11.288 4.753 1.00 0.00 C ATOM 340 OD1 ASP A 22 15.153 -12.208 4.062 1.00 0.00 O ATOM 341 OD2 ASP A 22 14.846 -11.234 5.985 1.00 0.00 O1- ATOM 0 H ASP A 22 15.548 -8.635 4.874 1.00 0.00 H new ATOM 0 HA ASP A 22 15.238 -9.953 2.473 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.377 -9.594 4.853 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.030 -10.686 3.528 1.00 0.00 H new ATOM 346 N GLN A 23 13.858 -8.686 1.004 1.00 0.00 N ATOM 347 CA GLN A 23 13.057 -8.026 -0.010 1.00 0.00 C ATOM 348 C GLN A 23 11.578 -8.291 0.160 1.00 0.00 C ATOM 349 O GLN A 23 10.774 -7.393 -0.010 1.00 0.00 O ATOM 350 CB GLN A 23 13.478 -8.469 -1.385 1.00 0.00 C ATOM 351 CG GLN A 23 14.695 -7.787 -1.937 1.00 0.00 C ATOM 352 CD GLN A 23 15.044 -8.317 -3.304 1.00 0.00 C ATOM 353 OE1 GLN A 23 15.823 -9.254 -3.433 1.00 0.00 O ATOM 354 NE2 GLN A 23 14.443 -7.771 -4.319 1.00 0.00 N ATOM 0 H GLN A 23 14.553 -9.323 0.614 1.00 0.00 H new ATOM 0 HA GLN A 23 13.226 -6.956 0.109 1.00 0.00 H new ATOM 0 HB2 GLN A 23 13.664 -9.543 -1.361 1.00 0.00 H new ATOM 0 HB3 GLN A 23 12.647 -8.304 -2.071 1.00 0.00 H new ATOM 0 HG2 GLN A 23 14.518 -6.713 -1.995 1.00 0.00 H new ATOM 0 HG3 GLN A 23 15.537 -7.936 -1.261 1.00 0.00 H new ATOM 0 HE21 GLN A 23 13.801 -6.992 -4.173 1.00 0.00 H new ATOM 0 HE22 GLN A 23 14.614 -8.121 -5.262 1.00 0.00 H new ATOM 363 N SER A 24 11.228 -9.509 0.507 1.00 0.00 N ATOM 364 CA SER A 24 9.846 -9.865 0.699 1.00 0.00 C ATOM 365 C SER A 24 9.279 -9.108 1.898 1.00 0.00 C ATOM 366 O SER A 24 8.175 -8.614 1.851 1.00 0.00 O ATOM 367 CB SER A 24 9.725 -11.372 0.856 1.00 0.00 C ATOM 368 OG SER A 24 10.325 -12.020 -0.268 1.00 0.00 O ATOM 0 H SER A 24 11.888 -10.271 0.662 1.00 0.00 H new ATOM 0 HA SER A 24 9.258 -9.578 -0.173 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.213 -11.692 1.777 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.676 -11.657 0.936 1.00 0.00 H new ATOM 0 HG SER A 24 10.248 -12.992 -0.165 1.00 0.00 H new ATOM 374 N LYS A 25 10.096 -8.956 2.935 1.00 0.00 N ATOM 375 CA LYS A 25 9.722 -8.184 4.114 1.00 0.00 C ATOM 376 C LYS A 25 9.574 -6.711 3.751 1.00 0.00 C ATOM 377 O LYS A 25 8.692 -6.018 4.249 1.00 0.00 O ATOM 378 CB LYS A 25 10.772 -8.347 5.204 1.00 0.00 C ATOM 379 CG LYS A 25 10.742 -9.667 5.943 1.00 0.00 C ATOM 380 CD LYS A 25 9.441 -9.830 6.711 1.00 0.00 C ATOM 381 CE LYS A 25 9.507 -10.986 7.690 1.00 0.00 C ATOM 382 NZ LYS A 25 10.588 -10.804 8.685 1.00 0.00 N1+ ATOM 0 H LYS A 25 11.031 -9.362 2.982 1.00 0.00 H new ATOM 0 HA LYS A 25 8.767 -8.555 4.486 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.758 -8.223 4.756 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.647 -7.542 5.928 1.00 0.00 H new ATOM 0 HG2 LYS A 25 10.856 -10.487 5.234 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.585 -9.722 6.632 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.219 -8.909 7.250 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.623 -9.994 6.010 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.551 -11.081 8.205 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.668 -11.916 7.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.393 -11.391 9.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.496 -11.089 8.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.635 -9.804 8.967 1.00 0.00 H new ATOM 396 N PHE A 26 10.444 -6.259 2.879 1.00 0.00 N ATOM 397 CA PHE A 26 10.431 -4.908 2.363 1.00 0.00 C ATOM 398 C PHE A 26 9.115 -4.637 1.641 1.00 0.00 C ATOM 399 O PHE A 26 8.426 -3.664 1.929 1.00 0.00 O ATOM 400 CB PHE A 26 11.635 -4.726 1.418 1.00 0.00 C ATOM 401 CG PHE A 26 11.660 -3.442 0.647 1.00 0.00 C ATOM 402 CD1 PHE A 26 11.910 -2.243 1.277 1.00 0.00 C ATOM 403 CD2 PHE A 26 11.436 -3.444 -0.726 1.00 0.00 C ATOM 404 CE1 PHE A 26 11.934 -1.070 0.564 1.00 0.00 C ATOM 405 CE2 PHE A 26 11.460 -2.271 -1.444 1.00 0.00 C ATOM 406 CZ PHE A 26 11.708 -1.081 -0.798 1.00 0.00 C ATOM 0 H PHE A 26 11.198 -6.832 2.499 1.00 0.00 H new ATOM 0 HA PHE A 26 10.512 -4.192 3.181 1.00 0.00 H new ATOM 0 HB2 PHE A 26 12.550 -4.794 2.006 1.00 0.00 H new ATOM 0 HB3 PHE A 26 11.648 -5.555 0.710 1.00 0.00 H new ATOM 0 HD1 PHE A 26 12.089 -2.225 2.342 1.00 0.00 H new ATOM 0 HD2 PHE A 26 11.241 -4.377 -1.234 1.00 0.00 H new ATOM 0 HE1 PHE A 26 12.130 -0.136 1.070 1.00 0.00 H new ATOM 0 HE2 PHE A 26 11.285 -2.284 -2.510 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.726 -0.157 -1.356 1.00 0.00 H new ATOM 416 N GLU A 27 8.758 -5.538 0.753 1.00 0.00 N ATOM 417 CA GLU A 27 7.540 -5.441 -0.028 1.00 0.00 C ATOM 418 C GLU A 27 6.314 -5.572 0.858 1.00 0.00 C ATOM 419 O GLU A 27 5.325 -4.910 0.628 1.00 0.00 O ATOM 420 CB GLU A 27 7.523 -6.475 -1.137 1.00 0.00 C ATOM 421 CG GLU A 27 8.683 -6.349 -2.094 1.00 0.00 C ATOM 422 CD GLU A 27 8.622 -7.351 -3.198 1.00 0.00 C ATOM 423 OE1 GLU A 27 8.788 -8.558 -2.938 1.00 0.00 O ATOM 424 OE2 GLU A 27 8.436 -6.951 -4.362 1.00 0.00 O1- ATOM 0 H GLU A 27 9.311 -6.370 0.549 1.00 0.00 H new ATOM 0 HA GLU A 27 7.515 -4.454 -0.490 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.534 -7.471 -0.695 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.591 -6.384 -1.694 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.693 -5.345 -2.518 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.617 -6.473 -1.546 1.00 0.00 H new ATOM 431 N GLU A 28 6.406 -6.399 1.894 1.00 0.00 N ATOM 432 CA GLU A 28 5.329 -6.527 2.892 1.00 0.00 C ATOM 433 C GLU A 28 5.124 -5.243 3.606 1.00 0.00 C ATOM 434 O GLU A 28 4.011 -4.918 4.004 1.00 0.00 O ATOM 435 CB GLU A 28 5.587 -7.666 3.870 1.00 0.00 C ATOM 436 CG GLU A 28 5.481 -9.056 3.264 1.00 0.00 C ATOM 437 CD GLU A 28 4.074 -9.423 2.885 1.00 0.00 C ATOM 438 OE1 GLU A 28 3.302 -9.832 3.769 1.00 0.00 O1- ATOM 439 OE2 GLU A 28 3.711 -9.312 1.709 1.00 0.00 O ATOM 0 H GLU A 28 7.214 -6.996 2.072 1.00 0.00 H new ATOM 0 HA GLU A 28 4.413 -6.773 2.355 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.583 -7.544 4.295 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.878 -7.588 4.694 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.116 -9.111 2.380 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.863 -9.787 3.976 1.00 0.00 H new ATOM 446 N HIS A 29 6.164 -4.497 3.741 1.00 0.00 N ATOM 447 CA HIS A 29 6.032 -3.231 4.345 1.00 0.00 C ATOM 448 C HIS A 29 5.478 -2.218 3.325 1.00 0.00 C ATOM 449 O HIS A 29 4.602 -1.442 3.652 1.00 0.00 O ATOM 450 CB HIS A 29 7.338 -2.794 5.059 1.00 0.00 C ATOM 451 CG HIS A 29 7.394 -1.379 5.622 1.00 0.00 C ATOM 452 ND1 HIS A 29 7.365 -1.058 6.975 1.00 0.00 N ATOM 453 CD2 HIS A 29 7.624 -0.239 4.995 1.00 0.00 C ATOM 454 CE1 HIS A 29 7.588 0.281 7.092 1.00 0.00 C ATOM 455 NE2 HIS A 29 7.758 0.841 5.902 1.00 0.00 N ATOM 0 H HIS A 29 7.107 -4.745 3.442 1.00 0.00 H new ATOM 0 HA HIS A 29 5.298 -3.283 5.149 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.522 -3.489 5.878 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.161 -2.908 4.353 1.00 0.00 H new ATOM 0 HD2 HIS A 29 7.701 -0.142 3.922 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.622 0.816 8.030 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.942 1.821 5.689 1.00 0.00 H new ATOM 463 N VAL A 30 5.940 -2.281 2.080 1.00 0.00 N ATOM 464 CA VAL A 30 5.431 -1.363 1.026 1.00 0.00 C ATOM 465 C VAL A 30 3.951 -1.622 0.772 1.00 0.00 C ATOM 466 O VAL A 30 3.157 -0.691 0.793 1.00 0.00 O ATOM 467 CB VAL A 30 6.256 -1.457 -0.299 1.00 0.00 C ATOM 468 CG1 VAL A 30 5.786 -0.425 -1.320 1.00 0.00 C ATOM 469 CG2 VAL A 30 7.741 -1.264 -0.023 1.00 0.00 C ATOM 0 H VAL A 30 6.652 -2.939 1.764 1.00 0.00 H new ATOM 0 HA VAL A 30 5.553 -0.344 1.393 1.00 0.00 H new ATOM 0 HB VAL A 30 6.095 -2.452 -0.713 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.380 -0.517 -2.230 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.735 -0.597 -1.554 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.907 0.577 -0.907 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.297 -1.333 -0.958 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.904 -0.283 0.424 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.087 -2.037 0.663 1.00 0.00 H new ATOM 479 N GLU A 31 3.571 -2.880 0.643 1.00 0.00 N ATOM 480 CA GLU A 31 2.174 -3.237 0.416 1.00 0.00 C ATOM 481 C GLU A 31 1.319 -3.004 1.659 1.00 0.00 C ATOM 482 O GLU A 31 0.090 -3.043 1.592 1.00 0.00 O ATOM 483 CB GLU A 31 2.017 -4.675 -0.039 1.00 0.00 C ATOM 484 CG GLU A 31 2.698 -5.008 -1.347 1.00 0.00 C ATOM 485 CD GLU A 31 2.357 -6.393 -1.802 1.00 0.00 C ATOM 486 OE1 GLU A 31 2.935 -7.362 -1.297 1.00 0.00 O ATOM 487 OE2 GLU A 31 1.484 -6.551 -2.659 1.00 0.00 O1- ATOM 0 H GLU A 31 4.207 -3.676 0.691 1.00 0.00 H new ATOM 0 HA GLU A 31 1.825 -2.581 -0.381 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.412 -5.331 0.737 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.954 -4.897 -0.133 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.398 -4.289 -2.109 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.778 -4.917 -1.230 1.00 0.00 H new ATOM 494 N SER A 32 1.958 -2.794 2.788 1.00 0.00 N ATOM 495 CA SER A 32 1.248 -2.485 3.993 1.00 0.00 C ATOM 496 C SER A 32 0.829 -1.011 3.928 1.00 0.00 C ATOM 497 O SER A 32 -0.186 -0.610 4.503 1.00 0.00 O ATOM 498 CB SER A 32 2.125 -2.774 5.227 1.00 0.00 C ATOM 499 OG SER A 32 1.388 -2.697 6.440 1.00 0.00 O ATOM 0 H SER A 32 2.972 -2.833 2.889 1.00 0.00 H new ATOM 0 HA SER A 32 0.360 -3.111 4.086 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.565 -3.767 5.134 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.950 -2.062 5.259 1.00 0.00 H new ATOM 0 HG SER A 32 1.981 -2.888 7.196 1.00 0.00 H new ATOM 505 N HIS A 33 1.627 -0.197 3.237 1.00 0.00 N ATOM 506 CA HIS A 33 1.268 1.207 3.000 1.00 0.00 C ATOM 507 C HIS A 33 0.181 1.334 1.981 1.00 0.00 C ATOM 508 O HIS A 33 -0.640 2.260 2.056 1.00 0.00 O ATOM 509 CB HIS A 33 2.457 2.025 2.569 1.00 0.00 C ATOM 510 CG HIS A 33 3.428 2.262 3.647 1.00 0.00 C ATOM 511 ND1 HIS A 33 4.107 1.369 4.366 1.00 0.00 N flip ATOM 512 CD2 HIS A 33 3.739 3.501 4.164 1.00 0.00 C flip ATOM 513 CE1 HIS A 33 4.814 1.998 5.337 1.00 0.00 C flip ATOM 514 NE2 HIS A 33 4.591 3.296 5.178 1.00 0.00 N flip ATOM 0 H HIS A 33 2.520 -0.480 2.833 1.00 0.00 H new ATOM 0 HA HIS A 33 0.905 1.594 3.952 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.958 1.517 1.745 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.109 2.985 2.187 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.367 4.454 3.818 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.435 1.535 6.090 1.00 0.00 H new ATOM 0 HE2 HIS A 33 5.008 4.033 5.746 1.00 0.00 H new ATOM 522 N TRP A 34 0.185 0.439 1.014 1.00 0.00 N ATOM 523 CA TRP A 34 -0.810 0.378 0.048 1.00 0.00 C ATOM 524 C TRP A 34 -2.106 0.069 0.750 1.00 0.00 C ATOM 525 O TRP A 34 -2.206 -0.886 1.533 1.00 0.00 O ATOM 526 CB TRP A 34 -0.439 -0.708 -0.903 1.00 0.00 C ATOM 527 CG TRP A 34 0.786 -0.515 -1.660 1.00 0.00 C ATOM 528 CD1 TRP A 34 1.732 0.428 -1.538 1.00 0.00 C ATOM 529 CD2 TRP A 34 1.206 -1.376 -2.644 1.00 0.00 C ATOM 530 NE1 TRP A 34 2.674 0.212 -2.446 1.00 0.00 N ATOM 531 CE2 TRP A 34 2.383 -0.905 -3.152 1.00 0.00 C ATOM 532 CE3 TRP A 34 0.655 -2.487 -3.128 1.00 0.00 C ATOM 533 CZ2 TRP A 34 3.060 -1.543 -4.189 1.00 0.00 C ATOM 534 CZ3 TRP A 34 1.283 -3.168 -4.153 1.00 0.00 C ATOM 535 CH2 TRP A 34 2.489 -2.686 -4.682 1.00 0.00 C ATOM 0 H TRP A 34 0.912 -0.268 0.905 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.920 1.312 -0.502 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.350 -1.638 -0.341 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.259 -0.839 -1.609 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.727 1.232 -0.817 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.495 0.800 -2.591 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -0.276 -2.853 -2.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 3.988 -1.156 -4.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 0.845 -4.073 -4.547 1.00 0.00 H new ATOM 0 HH2 TRP A 34 2.972 -3.221 -5.486 1.00 0.00 H new ATOM 546 N LYS A 35 -3.050 0.895 0.517 1.00 0.00 N ATOM 547 CA LYS A 35 -4.302 0.845 1.199 1.00 0.00 C ATOM 548 C LYS A 35 -5.140 -0.271 0.710 1.00 0.00 C ATOM 549 O LYS A 35 -5.737 -0.214 -0.331 1.00 0.00 O ATOM 550 CB LYS A 35 -5.027 2.190 1.187 1.00 0.00 C ATOM 551 CG LYS A 35 -4.215 3.362 1.738 1.00 0.00 C ATOM 552 CD LYS A 35 -3.717 3.095 3.153 1.00 0.00 C ATOM 553 CE LYS A 35 -2.930 4.274 3.711 1.00 0.00 C ATOM 554 NZ LYS A 35 -1.819 4.681 2.822 1.00 0.00 N1+ ATOM 0 H LYS A 35 -2.982 1.647 -0.168 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.092 0.639 2.248 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.320 2.419 0.163 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.945 2.097 1.768 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.364 3.553 1.084 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.829 4.263 1.733 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.566 2.885 3.803 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.087 2.205 3.154 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.602 5.119 3.858 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.530 4.010 4.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.091 5.172 3.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.404 3.838 2.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.180 5.319 2.085 1.00 0.00 H new ATOM 568 N VAL A 36 -5.127 -1.279 1.472 1.00 0.00 N ATOM 569 CA VAL A 36 -5.799 -2.478 1.174 1.00 0.00 C ATOM 570 C VAL A 36 -7.161 -2.549 1.845 1.00 0.00 C ATOM 571 O VAL A 36 -7.310 -2.256 3.028 1.00 0.00 O ATOM 572 CB VAL A 36 -4.900 -3.682 1.550 1.00 0.00 C ATOM 573 CG1 VAL A 36 -4.505 -3.677 3.014 1.00 0.00 C ATOM 574 CG2 VAL A 36 -5.497 -5.014 1.129 1.00 0.00 C ATOM 0 H VAL A 36 -4.628 -1.299 2.361 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.993 -2.512 0.102 1.00 0.00 H new ATOM 0 HB VAL A 36 -3.982 -3.558 0.976 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -3.876 -4.542 3.224 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.954 -2.764 3.239 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.401 -3.722 3.633 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -4.824 -5.822 1.418 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.461 -5.152 1.619 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.635 -5.026 0.048 1.00 0.00 H new ATOM 584 N CYS A 37 -8.155 -2.883 1.067 1.00 0.00 N ATOM 585 CA CYS A 37 -9.457 -3.095 1.569 1.00 0.00 C ATOM 586 C CYS A 37 -9.453 -4.506 2.095 1.00 0.00 C ATOM 587 O CYS A 37 -9.219 -5.402 1.332 1.00 0.00 O ATOM 588 CB CYS A 37 -10.439 -2.964 0.417 1.00 0.00 C ATOM 589 SG CYS A 37 -12.184 -3.303 0.795 1.00 0.00 S ATOM 0 H CYS A 37 -8.068 -3.013 0.059 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.740 -2.384 2.345 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -10.367 -1.951 0.021 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -10.125 -3.641 -0.378 1.00 0.00 H new ATOM 0 HG CYS A 37 -12.743 -3.886 -0.223 1.00 0.00 H new ATOM 594 N PRO A 38 -9.706 -4.723 3.381 1.00 0.00 N ATOM 595 CA PRO A 38 -9.631 -6.067 3.991 1.00 0.00 C ATOM 596 C PRO A 38 -10.575 -7.053 3.301 1.00 0.00 C ATOM 597 O PRO A 38 -10.252 -8.215 3.096 1.00 0.00 O ATOM 598 CB PRO A 38 -10.082 -5.844 5.440 1.00 0.00 C ATOM 599 CG PRO A 38 -9.967 -4.374 5.676 1.00 0.00 C ATOM 600 CD PRO A 38 -10.105 -3.701 4.338 1.00 0.00 C ATOM 0 HA PRO A 38 -8.631 -6.493 3.907 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.106 -6.186 5.588 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.456 -6.403 6.136 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.742 -4.032 6.361 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.008 -4.131 6.133 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.128 -3.369 4.163 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.468 -2.819 4.268 1.00 0.00 H new ATOM 608 N MET A 39 -11.712 -6.545 2.890 1.00 0.00 N ATOM 609 CA MET A 39 -12.744 -7.347 2.270 1.00 0.00 C ATOM 610 C MET A 39 -12.454 -7.613 0.793 1.00 0.00 C ATOM 611 O MET A 39 -12.877 -8.632 0.248 1.00 0.00 O ATOM 612 CB MET A 39 -14.124 -6.688 2.434 1.00 0.00 C ATOM 613 CG MET A 39 -14.649 -6.611 3.877 1.00 0.00 C ATOM 614 SD MET A 39 -13.661 -5.560 4.988 1.00 0.00 S ATOM 615 CE MET A 39 -13.889 -3.935 4.273 1.00 0.00 C ATOM 0 H MET A 39 -11.951 -5.557 2.976 1.00 0.00 H new ATOM 0 HA MET A 39 -12.751 -8.309 2.783 1.00 0.00 H new ATOM 0 HB2 MET A 39 -14.076 -5.678 2.028 1.00 0.00 H new ATOM 0 HB3 MET A 39 -14.846 -7.240 1.831 1.00 0.00 H new ATOM 0 HG2 MET A 39 -15.672 -6.236 3.858 1.00 0.00 H new ATOM 0 HG3 MET A 39 -14.687 -7.619 4.290 1.00 0.00 H new ATOM 0 HE1 MET A 39 -13.672 -3.174 5.023 1.00 0.00 H new ATOM 0 HE2 MET A 39 -13.214 -3.812 3.426 1.00 0.00 H new ATOM 0 HE3 MET A 39 -14.920 -3.828 3.935 1.00 0.00 H new ATOM 625 N CYS A 40 -11.725 -6.717 0.143 1.00 0.00 N ATOM 626 CA CYS A 40 -11.428 -6.912 -1.265 1.00 0.00 C ATOM 627 C CYS A 40 -10.044 -7.503 -1.461 1.00 0.00 C ATOM 628 O CYS A 40 -9.802 -8.214 -2.435 1.00 0.00 O ATOM 629 CB CYS A 40 -11.512 -5.601 -2.021 1.00 0.00 C ATOM 630 SG CYS A 40 -13.090 -4.972 -2.406 1.00 0.00 S ATOM 0 H CYS A 40 -11.338 -5.869 0.557 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.171 -7.607 -1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.986 -4.846 -1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.964 -5.720 -2.956 1.00 0.00 H new ATOM 0 HG CYS A 40 -13.087 -3.679 -2.270 1.00 0.00 H new ATOM 635 N SER A 41 -9.156 -7.194 -0.519 1.00 0.00 N ATOM 636 CA SER A 41 -7.744 -7.521 -0.581 1.00 0.00 C ATOM 637 C SER A 41 -7.111 -6.734 -1.733 1.00 0.00 C ATOM 638 O SER A 41 -6.085 -7.109 -2.302 1.00 0.00 O ATOM 639 CB SER A 41 -7.533 -9.026 -0.702 1.00 0.00 C ATOM 640 OG SER A 41 -8.169 -9.706 0.386 1.00 0.00 O ATOM 0 H SER A 41 -9.413 -6.694 0.332 1.00 0.00 H new ATOM 0 HA SER A 41 -7.249 -7.230 0.345 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.939 -9.382 -1.649 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.467 -9.251 -0.707 1.00 0.00 H new ATOM 0 HG SER A 41 -8.028 -10.672 0.296 1.00 0.00 H new ATOM 646 N GLU A 42 -7.713 -5.575 -1.995 1.00 0.00 N ATOM 647 CA GLU A 42 -7.325 -4.718 -3.040 1.00 0.00 C ATOM 648 C GLU A 42 -6.605 -3.599 -2.417 1.00 0.00 C ATOM 649 O GLU A 42 -7.139 -2.873 -1.578 1.00 0.00 O ATOM 650 CB GLU A 42 -8.521 -4.206 -3.787 1.00 0.00 C ATOM 651 CG GLU A 42 -8.225 -3.736 -5.195 1.00 0.00 C ATOM 652 CD GLU A 42 -9.469 -3.329 -5.934 1.00 0.00 C ATOM 653 OE1 GLU A 42 -10.401 -4.158 -6.057 1.00 0.00 O ATOM 654 OE2 GLU A 42 -9.524 -2.199 -6.451 1.00 0.00 O1- ATOM 0 H GLU A 42 -8.503 -5.225 -1.453 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.699 -5.248 -3.758 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.272 -4.995 -3.831 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.958 -3.380 -3.226 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.536 -2.893 -5.157 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.723 -4.533 -5.744 1.00 0.00 H new ATOM 661 N GLN A 43 -5.420 -3.559 -2.757 1.00 0.00 N ATOM 662 CA GLN A 43 -4.456 -2.622 -2.310 1.00 0.00 C ATOM 663 C GLN A 43 -4.420 -1.456 -3.275 1.00 0.00 C ATOM 664 O GLN A 43 -4.287 -1.632 -4.486 1.00 0.00 O ATOM 665 CB GLN A 43 -3.133 -3.355 -2.321 1.00 0.00 C ATOM 666 CG GLN A 43 -3.158 -4.631 -1.491 1.00 0.00 C ATOM 667 CD GLN A 43 -1.819 -5.304 -1.324 1.00 0.00 C ATOM 668 OE1 GLN A 43 -1.562 -5.943 -0.305 1.00 0.00 O ATOM 669 NE2 GLN A 43 -0.981 -5.201 -2.298 1.00 0.00 N ATOM 0 H GLN A 43 -5.029 -4.231 -3.417 1.00 0.00 H new ATOM 0 HA GLN A 43 -4.681 -2.233 -1.317 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -2.868 -3.601 -3.349 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.354 -2.695 -1.940 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.557 -4.398 -0.504 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -3.848 -5.336 -1.955 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -1.228 -4.663 -3.128 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -0.071 -5.658 -2.238 1.00 0.00 H new ATOM 678 N PHE A 44 -4.569 -0.304 -2.742 1.00 0.00 N ATOM 679 CA PHE A 44 -4.542 0.925 -3.474 1.00 0.00 C ATOM 680 C PHE A 44 -3.195 1.583 -3.281 1.00 0.00 C ATOM 681 O PHE A 44 -2.554 1.361 -2.258 1.00 0.00 O ATOM 682 CB PHE A 44 -5.666 1.836 -2.968 1.00 0.00 C ATOM 683 CG PHE A 44 -7.054 1.379 -3.366 1.00 0.00 C ATOM 684 CD1 PHE A 44 -7.717 0.394 -2.644 1.00 0.00 C ATOM 685 CD2 PHE A 44 -7.688 1.928 -4.462 1.00 0.00 C ATOM 686 CE1 PHE A 44 -8.979 -0.028 -3.007 1.00 0.00 C ATOM 687 CE2 PHE A 44 -8.953 1.511 -4.832 1.00 0.00 C ATOM 688 CZ PHE A 44 -9.600 0.531 -4.104 1.00 0.00 C ATOM 0 H PHE A 44 -4.720 -0.174 -1.742 1.00 0.00 H new ATOM 0 HA PHE A 44 -4.694 0.738 -4.537 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -5.611 1.894 -1.881 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -5.503 2.844 -3.350 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -7.236 -0.049 -1.784 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -7.189 2.693 -5.038 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -9.479 -0.794 -2.434 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -9.436 1.952 -5.691 1.00 0.00 H new ATOM 0 HZ PHE A 44 -10.588 0.204 -4.393 1.00 0.00 H new ATOM 698 N PRO A 45 -2.747 2.414 -4.232 1.00 0.00 N ATOM 699 CA PRO A 45 -1.440 3.041 -4.146 1.00 0.00 C ATOM 700 C PRO A 45 -1.340 3.988 -2.940 1.00 0.00 C ATOM 701 O PRO A 45 -2.349 4.505 -2.453 1.00 0.00 O ATOM 702 CB PRO A 45 -1.308 3.818 -5.464 1.00 0.00 C ATOM 703 CG PRO A 45 -2.696 3.995 -5.961 1.00 0.00 C ATOM 704 CD PRO A 45 -3.489 2.835 -5.437 1.00 0.00 C ATOM 0 HA PRO A 45 -0.645 2.308 -4.005 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -0.822 4.781 -5.305 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.700 3.270 -6.184 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -3.115 4.939 -5.613 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.718 4.019 -7.051 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -4.511 3.126 -5.195 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -3.551 2.030 -6.169 1.00 0.00 H new ATOM 712 N PRO A 46 -0.124 4.231 -2.460 1.00 0.00 N ATOM 713 CA PRO A 46 0.139 5.093 -1.287 1.00 0.00 C ATOM 714 C PRO A 46 -0.270 6.550 -1.520 1.00 0.00 C ATOM 715 O PRO A 46 -0.439 7.321 -0.577 1.00 0.00 O ATOM 716 CB PRO A 46 1.663 5.024 -1.148 1.00 0.00 C ATOM 717 CG PRO A 46 2.141 4.604 -2.494 1.00 0.00 C ATOM 718 CD PRO A 46 1.117 3.674 -3.009 1.00 0.00 C ATOM 0 HA PRO A 46 -0.423 4.762 -0.414 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.080 5.990 -0.862 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.960 4.309 -0.380 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.257 5.464 -3.154 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.115 4.118 -2.430 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.103 3.649 -4.099 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.289 2.653 -2.669 1.00 0.00 H new ATOM 726 N ASP A 47 -0.421 6.915 -2.773 1.00 0.00 N ATOM 727 CA ASP A 47 -0.730 8.279 -3.137 1.00 0.00 C ATOM 728 C ASP A 47 -2.216 8.419 -3.489 1.00 0.00 C ATOM 729 O ASP A 47 -2.648 9.420 -4.070 1.00 0.00 O ATOM 730 CB ASP A 47 0.190 8.730 -4.294 1.00 0.00 C ATOM 731 CG ASP A 47 0.068 10.205 -4.644 1.00 0.00 C ATOM 732 OD1 ASP A 47 0.205 11.061 -3.744 1.00 0.00 O1- ATOM 733 OD2 ASP A 47 -0.178 10.539 -5.826 1.00 0.00 O ATOM 0 H ASP A 47 -0.334 6.278 -3.565 1.00 0.00 H new ATOM 0 HA ASP A 47 -0.543 8.935 -2.287 1.00 0.00 H new ATOM 0 HB2 ASP A 47 1.225 8.515 -4.026 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -0.040 8.137 -5.179 1.00 0.00 H new ATOM 738 N TYR A 48 -3.017 7.433 -3.083 1.00 0.00 N ATOM 739 CA TYR A 48 -4.398 7.464 -3.302 1.00 0.00 C ATOM 740 C TYR A 48 -4.993 8.397 -2.252 1.00 0.00 C ATOM 741 O TYR A 48 -4.267 8.994 -1.440 1.00 0.00 O ATOM 742 CB TYR A 48 -4.951 6.039 -3.171 1.00 0.00 C ATOM 743 CG TYR A 48 -6.248 5.799 -3.896 1.00 0.00 C ATOM 744 CD1 TYR A 48 -6.286 5.861 -5.274 1.00 0.00 C ATOM 745 CD2 TYR A 48 -7.417 5.504 -3.216 1.00 0.00 C ATOM 746 CE1 TYR A 48 -7.449 5.639 -5.966 1.00 0.00 C ATOM 747 CE2 TYR A 48 -8.591 5.274 -3.900 1.00 0.00 C ATOM 748 CZ TYR A 48 -8.599 5.343 -5.281 1.00 0.00 C ATOM 749 OH TYR A 48 -9.764 5.107 -5.976 1.00 0.00 O ATOM 0 H TYR A 48 -2.689 6.601 -2.593 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.652 7.827 -4.298 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -4.205 5.338 -3.547 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.094 5.815 -2.114 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.382 6.089 -5.819 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.409 5.454 -2.137 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.459 5.697 -7.044 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -9.498 5.042 -3.362 1.00 0.00 H new ATOM 0 HH TYR A 48 -10.487 4.910 -5.345 1.00 0.00 H new ATOM 759 N ASP A 49 -6.252 8.488 -2.220 1.00 0.00 N ATOM 760 CA ASP A 49 -6.885 9.435 -1.381 1.00 0.00 C ATOM 761 C ASP A 49 -7.572 8.724 -0.272 1.00 0.00 C ATOM 762 O ASP A 49 -8.334 7.784 -0.517 1.00 0.00 O ATOM 763 CB ASP A 49 -7.901 10.248 -2.151 1.00 0.00 C ATOM 764 CG ASP A 49 -8.225 11.531 -1.436 1.00 0.00 C ATOM 765 OD1 ASP A 49 -9.088 11.529 -0.547 1.00 0.00 O1- ATOM 766 OD2 ASP A 49 -7.579 12.563 -1.728 1.00 0.00 O ATOM 0 H ASP A 49 -6.887 7.911 -2.772 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.125 10.110 -0.987 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.514 10.470 -3.146 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.811 9.664 -2.286 1.00 0.00 H new ATOM 771 N GLN A 50 -7.319 9.158 0.931 1.00 0.00 N ATOM 772 CA GLN A 50 -7.928 8.584 2.118 1.00 0.00 C ATOM 773 C GLN A 50 -9.430 8.671 2.080 1.00 0.00 C ATOM 774 O GLN A 50 -10.097 7.731 2.412 1.00 0.00 O ATOM 775 CB GLN A 50 -7.384 9.233 3.388 1.00 0.00 C ATOM 776 CG GLN A 50 -5.958 8.835 3.682 1.00 0.00 C ATOM 777 CD GLN A 50 -5.819 7.350 3.977 1.00 0.00 C ATOM 778 OE1 GLN A 50 -4.812 6.742 3.648 1.00 0.00 O ATOM 779 NE2 GLN A 50 -6.802 6.772 4.648 1.00 0.00 N ATOM 0 H GLN A 50 -6.679 9.928 1.127 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.661 7.527 2.131 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -7.441 10.317 3.290 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.016 8.955 4.232 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -5.329 9.094 2.830 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.592 9.408 4.534 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -7.629 7.311 4.906 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.733 5.788 4.907 1.00 0.00 H new ATOM 788 N GLN A 51 -9.944 9.758 1.575 1.00 0.00 N ATOM 789 CA GLN A 51 -11.372 9.992 1.556 1.00 0.00 C ATOM 790 C GLN A 51 -12.031 9.188 0.463 1.00 0.00 C ATOM 791 O GLN A 51 -13.234 8.936 0.504 1.00 0.00 O ATOM 792 CB GLN A 51 -11.684 11.474 1.383 1.00 0.00 C ATOM 793 CG GLN A 51 -11.136 12.372 2.483 1.00 0.00 C ATOM 794 CD GLN A 51 -11.744 12.123 3.859 1.00 0.00 C ATOM 795 OE1 GLN A 51 -12.160 11.009 4.210 1.00 0.00 O ATOM 796 NE2 GLN A 51 -11.792 13.148 4.649 1.00 0.00 N ATOM 0 H GLN A 51 -9.390 10.510 1.164 1.00 0.00 H new ATOM 0 HA GLN A 51 -11.774 9.669 2.516 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -11.281 11.807 0.427 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -12.766 11.600 1.335 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -10.057 12.233 2.545 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -11.308 13.412 2.206 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -11.442 14.052 4.333 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -12.180 13.051 5.587 1.00 0.00 H new ATOM 805 N VAL A 52 -11.254 8.776 -0.514 1.00 0.00 N ATOM 806 CA VAL A 52 -11.778 7.965 -1.573 1.00 0.00 C ATOM 807 C VAL A 52 -11.695 6.503 -1.148 1.00 0.00 C ATOM 808 O VAL A 52 -12.633 5.729 -1.331 1.00 0.00 O ATOM 809 CB VAL A 52 -11.010 8.228 -2.890 1.00 0.00 C ATOM 810 CG1 VAL A 52 -11.500 7.351 -4.014 1.00 0.00 C ATOM 811 CG2 VAL A 52 -11.151 9.685 -3.286 1.00 0.00 C ATOM 0 H VAL A 52 -10.260 8.992 -0.591 1.00 0.00 H new ATOM 0 HA VAL A 52 -12.821 8.219 -1.762 1.00 0.00 H new ATOM 0 HB VAL A 52 -9.962 7.988 -2.712 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -10.933 7.569 -4.919 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.364 6.304 -3.744 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -12.558 7.545 -4.192 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -10.608 9.864 -4.214 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -12.205 9.922 -3.431 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -10.741 10.317 -2.498 1.00 0.00 H new ATOM 821 N PHE A 53 -10.584 6.157 -0.507 1.00 0.00 N ATOM 822 CA PHE A 53 -10.373 4.818 0.008 1.00 0.00 C ATOM 823 C PHE A 53 -11.355 4.517 1.128 1.00 0.00 C ATOM 824 O PHE A 53 -11.973 3.457 1.142 1.00 0.00 O ATOM 825 CB PHE A 53 -8.924 4.634 0.491 1.00 0.00 C ATOM 826 CG PHE A 53 -8.664 3.295 1.126 1.00 0.00 C ATOM 827 CD1 PHE A 53 -8.742 2.133 0.376 1.00 0.00 C ATOM 828 CD2 PHE A 53 -8.343 3.201 2.472 1.00 0.00 C ATOM 829 CE1 PHE A 53 -8.507 0.905 0.957 1.00 0.00 C ATOM 830 CE2 PHE A 53 -8.106 1.973 3.057 1.00 0.00 C ATOM 831 CZ PHE A 53 -8.189 0.826 2.299 1.00 0.00 C ATOM 0 H PHE A 53 -9.810 6.798 -0.333 1.00 0.00 H new ATOM 0 HA PHE A 53 -10.548 4.112 -0.803 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.249 4.762 -0.355 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.687 5.419 1.209 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.989 2.190 -0.674 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.278 4.098 3.069 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.571 0.005 0.363 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.856 1.912 4.106 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.005 -0.136 2.754 1.00 0.00 H new ATOM 841 N GLU A 54 -11.522 5.468 2.041 1.00 0.00 N ATOM 842 CA GLU A 54 -12.452 5.301 3.151 1.00 0.00 C ATOM 843 C GLU A 54 -13.872 5.100 2.663 1.00 0.00 C ATOM 844 O GLU A 54 -14.596 4.315 3.222 1.00 0.00 O ATOM 845 CB GLU A 54 -12.351 6.461 4.131 1.00 0.00 C ATOM 846 CG GLU A 54 -11.147 6.369 5.056 1.00 0.00 C ATOM 847 CD GLU A 54 -11.378 5.404 6.195 1.00 0.00 C ATOM 848 OE1 GLU A 54 -11.884 5.839 7.248 1.00 0.00 O ATOM 849 OE2 GLU A 54 -11.071 4.209 6.070 1.00 0.00 O1- ATOM 0 H GLU A 54 -11.027 6.360 2.034 1.00 0.00 H new ATOM 0 HA GLU A 54 -12.168 4.395 3.686 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -12.300 7.395 3.572 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -13.259 6.499 4.732 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -10.275 6.052 4.484 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -10.923 7.357 5.458 1.00 0.00 H new ATOM 856 N ARG A 55 -14.244 5.767 1.579 1.00 0.00 N ATOM 857 CA ARG A 55 -15.584 5.593 1.007 1.00 0.00 C ATOM 858 C ARG A 55 -15.774 4.184 0.484 1.00 0.00 C ATOM 859 O ARG A 55 -16.826 3.577 0.681 1.00 0.00 O ATOM 860 CB ARG A 55 -15.859 6.614 -0.087 1.00 0.00 C ATOM 861 CG ARG A 55 -16.729 7.782 0.355 1.00 0.00 C ATOM 862 CD ARG A 55 -16.169 8.503 1.574 1.00 0.00 C ATOM 863 NE ARG A 55 -17.010 9.634 1.955 1.00 0.00 N ATOM 864 CZ ARG A 55 -16.805 10.441 3.000 1.00 0.00 C ATOM 865 NH1 ARG A 55 -15.806 10.205 3.845 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -17.619 11.468 3.211 1.00 0.00 N ATOM 0 H ARG A 55 -13.649 6.427 1.079 1.00 0.00 H new ATOM 0 HA ARG A 55 -16.305 5.760 1.808 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -14.909 7.002 -0.454 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.343 6.111 -0.924 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -16.826 8.490 -0.468 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -17.731 7.418 0.582 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -16.094 7.806 2.409 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -15.160 8.854 1.360 1.00 0.00 H new ATOM 0 HE ARG A 55 -17.825 9.825 1.373 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -15.191 9.405 3.697 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -15.654 10.824 4.641 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -18.399 11.640 2.576 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -17.465 12.086 4.008 1.00 0.00 H new ATOM 880 N HIS A 56 -14.743 3.666 -0.144 1.00 0.00 N ATOM 881 CA HIS A 56 -14.748 2.314 -0.649 1.00 0.00 C ATOM 882 C HIS A 56 -14.882 1.326 0.506 1.00 0.00 C ATOM 883 O HIS A 56 -15.721 0.473 0.478 1.00 0.00 O ATOM 884 CB HIS A 56 -13.467 2.051 -1.488 1.00 0.00 C ATOM 885 CG HIS A 56 -13.256 0.620 -1.940 1.00 0.00 C ATOM 886 ND1 HIS A 56 -13.870 0.045 -3.031 1.00 0.00 N ATOM 887 CD2 HIS A 56 -12.455 -0.338 -1.417 1.00 0.00 C ATOM 888 CE1 HIS A 56 -13.441 -1.231 -3.120 1.00 0.00 C ATOM 889 NE2 HIS A 56 -12.573 -1.515 -2.154 1.00 0.00 N ATOM 0 H HIS A 56 -13.875 4.173 -0.319 1.00 0.00 H new ATOM 0 HA HIS A 56 -15.606 2.175 -1.306 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -13.496 2.690 -2.370 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.602 2.358 -0.901 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -14.531 0.502 -3.659 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -11.818 -0.209 -0.555 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -13.761 -1.931 -3.878 1.00 0.00 H new ATOM 897 N VAL A 57 -14.103 1.514 1.547 1.00 0.00 N ATOM 898 CA VAL A 57 -14.103 0.590 2.678 1.00 0.00 C ATOM 899 C VAL A 57 -15.427 0.683 3.421 1.00 0.00 C ATOM 900 O VAL A 57 -16.011 -0.337 3.822 1.00 0.00 O ATOM 901 CB VAL A 57 -12.924 0.879 3.635 1.00 0.00 C ATOM 902 CG1 VAL A 57 -12.920 -0.075 4.821 1.00 0.00 C ATOM 903 CG2 VAL A 57 -11.624 0.760 2.887 1.00 0.00 C ATOM 0 H VAL A 57 -13.457 2.298 1.642 1.00 0.00 H new ATOM 0 HA VAL A 57 -13.979 -0.423 2.295 1.00 0.00 H new ATOM 0 HB VAL A 57 -13.042 1.893 4.018 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -12.078 0.158 5.472 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -13.850 0.034 5.378 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -12.829 -1.100 4.463 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -10.795 0.964 3.564 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.526 -0.249 2.487 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -11.609 1.478 2.067 1.00 0.00 H new ATOM 913 N GLN A 58 -15.923 1.898 3.536 1.00 0.00 N ATOM 914 CA GLN A 58 -17.181 2.165 4.179 1.00 0.00 C ATOM 915 C GLN A 58 -18.343 1.464 3.539 1.00 0.00 C ATOM 916 O GLN A 58 -19.203 1.020 4.232 1.00 0.00 O ATOM 917 CB GLN A 58 -17.459 3.659 4.306 1.00 0.00 C ATOM 918 CG GLN A 58 -16.730 4.317 5.459 1.00 0.00 C ATOM 919 CD GLN A 58 -17.115 3.701 6.785 1.00 0.00 C ATOM 920 OE1 GLN A 58 -16.403 2.697 7.194 1.00 0.00 O flip ATOM 921 NE2 GLN A 58 -18.066 4.142 7.440 1.00 0.00 N flip ATOM 0 H GLN A 58 -15.455 2.732 3.180 1.00 0.00 H new ATOM 0 HA GLN A 58 -17.077 1.750 5.182 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -17.173 4.153 3.377 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -18.531 3.811 4.431 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -15.654 4.222 5.312 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -16.957 5.383 5.473 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -18.604 4.933 7.088 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -18.312 3.714 8.333 1.00 0.00 H new