USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 454 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 MET CE :methyl 151:sc= -0.365 (180deg=-1.33!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 124:sc= 0.833 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 173:sc= -0.256 USER MOD Single : A 24 ASN :FLIP amide:sc= -2.52! C(o=-3.4!,f=-2.5!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.352 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -0.0214 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN :FLIP amide:sc= -0.64 F(o=-1.6!,f=-0.64) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot -20:sc= 0.495 USER MOD Single : A 65 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 -5.694 -7.650 3.084 1.00 0.00 N ATOM 67 CA ARG A 8 -6.884 -6.860 2.794 1.00 0.00 C ATOM 68 C ARG A 8 -6.657 -5.959 1.583 1.00 0.00 C ATOM 69 O ARG A 8 -5.559 -5.441 1.380 1.00 0.00 O ATOM 70 CB ARG A 8 -7.269 -6.014 4.008 1.00 0.00 C ATOM 71 CG ARG A 8 -6.354 -4.821 4.234 1.00 0.00 C ATOM 72 CD ARG A 8 -6.272 -4.452 5.707 1.00 0.00 C ATOM 73 NE ARG A 8 -5.226 -5.199 6.400 1.00 0.00 N ATOM 74 CZ ARG A 8 -4.993 -5.099 7.704 1.00 0.00 C ATOM 75 NH1 ARG A 8 -5.728 -4.287 8.452 1.00 0.00 N ATOM 76 NH2 ARG A 8 -4.023 -5.812 8.262 1.00 0.00 N ATOM 0 HA ARG A 8 -7.699 -7.547 2.566 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.292 -5.658 3.883 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.257 -6.644 4.898 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.356 -5.050 3.859 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.720 -3.967 3.664 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.079 -3.384 5.803 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.233 -4.646 6.184 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.642 -5.832 5.853 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.474 -3.737 8.026 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.547 -4.212 9.453 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.456 -6.437 7.690 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.845 -5.735 9.263 1.00 0.00 H new ATOM 90 N ARG A 9 -7.703 -5.778 0.783 1.00 0.00 N ATOM 91 CA ARG A 9 -7.617 -4.942 -0.408 1.00 0.00 C ATOM 92 C ARG A 9 -7.874 -3.477 -0.063 1.00 0.00 C ATOM 93 O ARG A 9 -9.020 -3.062 0.110 1.00 0.00 O ATOM 94 CB ARG A 9 -8.621 -5.413 -1.461 1.00 0.00 C ATOM 95 CG ARG A 9 -8.142 -6.608 -2.269 1.00 0.00 C ATOM 96 CD ARG A 9 -9.281 -7.251 -3.043 1.00 0.00 C ATOM 97 NE ARG A 9 -8.846 -8.439 -3.772 1.00 0.00 N ATOM 98 CZ ARG A 9 -9.605 -9.079 -4.655 1.00 0.00 C ATOM 99 NH1 ARG A 9 -10.830 -8.645 -4.918 1.00 0.00 N ATOM 100 NH2 ARG A 9 -9.138 -10.154 -5.277 1.00 0.00 N ATOM 0 H ARG A 9 -8.619 -6.199 0.938 1.00 0.00 H new ATOM 0 HA ARG A 9 -6.609 -5.031 -0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.558 -5.671 -0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -8.835 -4.588 -2.141 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.363 -6.291 -2.963 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -7.694 -7.344 -1.601 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -10.080 -7.522 -2.353 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.696 -6.527 -3.744 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.908 -8.797 -3.594 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.191 -7.818 -4.442 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.411 -9.138 -5.596 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.196 -10.490 -5.077 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.721 -10.645 -5.955 1.00 0.00 H new ATOM 114 N MET A 10 -6.800 -2.701 0.034 1.00 0.00 N ATOM 115 CA MET A 10 -6.910 -1.283 0.357 1.00 0.00 C ATOM 116 C MET A 10 -7.068 -0.447 -0.909 1.00 0.00 C ATOM 117 O MET A 10 -6.666 -0.866 -1.995 1.00 0.00 O ATOM 118 CB MET A 10 -5.679 -0.819 1.138 1.00 0.00 C ATOM 119 CG MET A 10 -5.110 -1.883 2.063 1.00 0.00 C ATOM 120 SD MET A 10 -4.147 -1.182 3.417 1.00 0.00 S ATOM 121 CE MET A 10 -5.399 -0.215 4.258 1.00 0.00 C ATOM 0 H MET A 10 -5.845 -3.029 -0.106 1.00 0.00 H new ATOM 0 HA MET A 10 -7.797 -1.145 0.975 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.907 -0.511 0.433 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.942 0.060 1.727 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.927 -2.477 2.473 1.00 0.00 H new ATOM 0 HG3 MET A 10 -4.480 -2.561 1.487 1.00 0.00 H new ATOM 0 HE1 MET A 10 -5.157 -0.150 5.319 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.432 0.787 3.831 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.371 -0.694 4.137 1.00 0.00 H new ATOM 131 N VAL A 11 -7.656 0.736 -0.763 1.00 0.00 N ATOM 132 CA VAL A 11 -7.866 1.630 -1.895 1.00 0.00 C ATOM 133 C VAL A 11 -7.040 2.904 -1.749 1.00 0.00 C ATOM 134 O VAL A 11 -7.112 3.589 -0.729 1.00 0.00 O ATOM 135 CB VAL A 11 -9.351 2.008 -2.043 1.00 0.00 C ATOM 136 CG1 VAL A 11 -9.862 2.677 -0.776 1.00 0.00 C ATOM 137 CG2 VAL A 11 -9.553 2.912 -3.251 1.00 0.00 C ATOM 0 H VAL A 11 -7.995 1.097 0.128 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.545 1.093 -2.787 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.926 1.095 -2.200 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -10.913 2.937 -0.900 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.754 1.993 0.066 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.285 3.582 -0.584 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.608 3.169 -3.340 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.967 3.822 -3.126 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.229 2.392 -4.153 1.00 0.00 H new ATOM 147 N ALA A 12 -6.258 3.216 -2.777 1.00 0.00 N ATOM 148 CA ALA A 12 -5.421 4.409 -2.765 1.00 0.00 C ATOM 149 C ALA A 12 -6.265 5.671 -2.620 1.00 0.00 C ATOM 150 O ALA A 12 -7.107 5.968 -3.468 1.00 0.00 O ATOM 151 CB ALA A 12 -4.581 4.477 -4.032 1.00 0.00 C ATOM 0 H ALA A 12 -6.187 2.659 -3.629 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.756 4.347 -1.904 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.961 5.373 -4.010 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.943 3.595 -4.093 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.237 4.511 -4.902 1.00 0.00 H new ATOM 157 N LEU A 13 -6.035 6.409 -1.539 1.00 0.00 N ATOM 158 CA LEU A 13 -6.776 7.639 -1.282 1.00 0.00 C ATOM 159 C LEU A 13 -6.159 8.813 -2.035 1.00 0.00 C ATOM 160 O LEU A 13 -6.848 9.775 -2.377 1.00 0.00 O ATOM 161 CB LEU A 13 -6.801 7.938 0.218 1.00 0.00 C ATOM 162 CG LEU A 13 -7.476 6.888 1.101 1.00 0.00 C ATOM 163 CD1 LEU A 13 -7.198 7.165 2.570 1.00 0.00 C ATOM 164 CD2 LEU A 13 -8.975 6.853 0.837 1.00 0.00 C ATOM 0 H LEU A 13 -5.342 6.177 -0.827 1.00 0.00 H new ATOM 0 HA LEU A 13 -7.797 7.500 -1.636 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.774 8.065 0.560 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.308 8.891 0.370 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.060 5.912 0.853 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.687 6.407 3.182 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.123 7.138 2.748 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.585 8.149 2.834 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.439 6.100 1.474 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.406 7.830 1.056 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.155 6.604 -0.209 1.00 0.00 H new ATOM 176 N TYR A 14 -4.859 8.727 -2.293 1.00 0.00 N ATOM 177 CA TYR A 14 -4.150 9.783 -3.006 1.00 0.00 C ATOM 178 C TYR A 14 -2.935 9.223 -3.741 1.00 0.00 C ATOM 179 O TYR A 14 -2.131 8.490 -3.165 1.00 0.00 O ATOM 180 CB TYR A 14 -3.710 10.878 -2.033 1.00 0.00 C ATOM 181 CG TYR A 14 -4.799 11.310 -1.077 1.00 0.00 C ATOM 182 CD1 TYR A 14 -5.694 12.315 -1.421 1.00 0.00 C ATOM 183 CD2 TYR A 14 -4.930 10.715 0.172 1.00 0.00 C ATOM 184 CE1 TYR A 14 -6.690 12.714 -0.550 1.00 0.00 C ATOM 185 CE2 TYR A 14 -5.924 11.106 1.048 1.00 0.00 C ATOM 186 CZ TYR A 14 -6.801 12.106 0.683 1.00 0.00 C ATOM 187 OH TYR A 14 -7.790 12.500 1.555 1.00 0.00 O ATOM 0 H TYR A 14 -4.275 7.937 -2.019 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.832 10.211 -3.741 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.855 10.521 -1.459 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.373 11.744 -2.602 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.610 12.793 -2.386 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.243 9.934 0.463 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.377 13.497 -0.833 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.014 10.631 2.014 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.730 11.971 2.378 1.00 0.00 H new ATOM 197 N ASP A 15 -2.810 9.574 -5.016 1.00 0.00 N ATOM 198 CA ASP A 15 -1.694 9.109 -5.831 1.00 0.00 C ATOM 199 C ASP A 15 -0.391 9.140 -5.037 1.00 0.00 C ATOM 200 O ASP A 15 -0.097 10.116 -4.346 1.00 0.00 O ATOM 201 CB ASP A 15 -1.560 9.968 -7.088 1.00 0.00 C ATOM 202 CG ASP A 15 -0.129 10.049 -7.585 1.00 0.00 C ATOM 203 OD1 ASP A 15 0.558 9.005 -7.588 1.00 0.00 O ATOM 204 OD2 ASP A 15 0.303 11.154 -7.972 1.00 0.00 O ATOM 0 H ASP A 15 -3.468 10.179 -5.508 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.895 8.079 -6.125 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.192 9.556 -7.875 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.926 10.973 -6.878 1.00 0.00 H new ATOM 209 N TYR A 16 0.384 8.066 -5.140 1.00 0.00 N ATOM 210 CA TYR A 16 1.653 7.969 -4.429 1.00 0.00 C ATOM 211 C TYR A 16 2.827 8.012 -5.402 1.00 0.00 C ATOM 212 O TYR A 16 2.660 7.803 -6.603 1.00 0.00 O ATOM 213 CB TYR A 16 1.704 6.680 -3.607 1.00 0.00 C ATOM 214 CG TYR A 16 3.037 6.444 -2.932 1.00 0.00 C ATOM 215 CD1 TYR A 16 3.477 7.278 -1.912 1.00 0.00 C ATOM 216 CD2 TYR A 16 3.855 5.389 -3.315 1.00 0.00 C ATOM 217 CE1 TYR A 16 4.694 7.067 -1.292 1.00 0.00 C ATOM 218 CE2 TYR A 16 5.072 5.170 -2.700 1.00 0.00 C ATOM 219 CZ TYR A 16 5.488 6.012 -1.690 1.00 0.00 C ATOM 220 OH TYR A 16 6.701 5.797 -1.076 1.00 0.00 O ATOM 0 H TYR A 16 0.156 7.251 -5.709 1.00 0.00 H new ATOM 0 HA TYR A 16 1.730 8.824 -3.757 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.923 6.712 -2.848 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.481 5.835 -4.258 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.858 8.105 -1.598 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.534 4.729 -4.107 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.021 7.725 -0.500 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.695 4.343 -3.008 1.00 0.00 H new ATOM 0 HH TYR A 16 6.731 4.884 -0.721 1.00 0.00 H new ATOM 230 N ASP A 17 4.015 8.284 -4.873 1.00 0.00 N ATOM 231 CA ASP A 17 5.219 8.353 -5.693 1.00 0.00 C ATOM 232 C ASP A 17 6.472 8.311 -4.823 1.00 0.00 C ATOM 233 O ASP A 17 6.834 9.287 -4.166 1.00 0.00 O ATOM 234 CB ASP A 17 5.213 9.627 -6.539 1.00 0.00 C ATOM 235 CG ASP A 17 4.543 9.426 -7.884 1.00 0.00 C ATOM 236 OD1 ASP A 17 5.207 8.911 -8.808 1.00 0.00 O ATOM 237 OD2 ASP A 17 3.353 9.782 -8.012 1.00 0.00 O ATOM 0 H ASP A 17 4.170 8.460 -3.880 1.00 0.00 H new ATOM 0 HA ASP A 17 5.229 7.487 -6.355 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.698 10.419 -5.995 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.239 9.962 -6.694 1.00 0.00 H new ATOM 242 N PRO A 18 7.150 7.154 -4.818 1.00 0.00 N ATOM 243 CA PRO A 18 8.373 6.957 -4.033 1.00 0.00 C ATOM 244 C PRO A 18 9.549 7.757 -4.581 1.00 0.00 C ATOM 245 O PRO A 18 10.647 7.724 -4.025 1.00 0.00 O ATOM 246 CB PRO A 18 8.640 5.455 -4.164 1.00 0.00 C ATOM 247 CG PRO A 18 7.985 5.064 -5.443 1.00 0.00 C ATOM 248 CD PRO A 18 6.777 5.949 -5.578 1.00 0.00 C ATOM 0 HA PRO A 18 8.255 7.295 -3.003 1.00 0.00 H new ATOM 0 HB2 PRO A 18 9.709 5.243 -4.186 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.223 4.904 -3.321 1.00 0.00 H new ATOM 0 HG2 PRO A 18 8.663 5.198 -6.286 1.00 0.00 H new ATOM 0 HG3 PRO A 18 7.699 4.012 -5.429 1.00 0.00 H new ATOM 0 HD2 PRO A 18 6.564 6.182 -6.621 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.884 5.476 -5.168 1.00 0.00 H new ATOM 256 N ARG A 19 9.313 8.475 -5.674 1.00 0.00 N ATOM 257 CA ARG A 19 10.354 9.283 -6.298 1.00 0.00 C ATOM 258 C ARG A 19 10.348 10.703 -5.738 1.00 0.00 C ATOM 259 O ARG A 19 11.313 11.448 -5.902 1.00 0.00 O ATOM 260 CB ARG A 19 10.160 9.321 -7.814 1.00 0.00 C ATOM 261 CG ARG A 19 10.474 8.002 -8.502 1.00 0.00 C ATOM 262 CD ARG A 19 10.249 8.089 -10.003 1.00 0.00 C ATOM 263 NE ARG A 19 10.132 6.768 -10.616 1.00 0.00 N ATOM 264 CZ ARG A 19 10.014 6.573 -11.925 1.00 0.00 C ATOM 265 NH1 ARG A 19 9.999 7.608 -12.754 1.00 0.00 N ATOM 266 NH2 ARG A 19 9.913 5.341 -12.407 1.00 0.00 N ATOM 0 H ARG A 19 8.410 8.514 -6.146 1.00 0.00 H new ATOM 0 HA ARG A 19 11.318 8.826 -6.074 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.129 9.599 -8.033 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.796 10.100 -8.234 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.509 7.724 -8.304 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.847 7.214 -8.084 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.343 8.662 -10.201 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.076 8.630 -10.463 1.00 0.00 H new ATOM 0 HE ARG A 19 10.141 5.951 -10.006 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.078 8.556 -12.387 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.908 7.456 -13.758 1.00 0.00 H new ATOM 0 HH21 ARG A 19 9.926 4.542 -11.772 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.822 5.192 -13.412 1.00 0.00 H new ATOM 280 N GLU A 20 9.254 11.069 -5.077 1.00 0.00 N ATOM 281 CA GLU A 20 9.124 12.399 -4.494 1.00 0.00 C ATOM 282 C GLU A 20 8.834 12.312 -2.999 1.00 0.00 C ATOM 283 O GLU A 20 9.569 12.864 -2.180 1.00 0.00 O ATOM 284 CB GLU A 20 8.011 13.180 -5.197 1.00 0.00 C ATOM 285 CG GLU A 20 8.263 13.398 -6.679 1.00 0.00 C ATOM 286 CD GLU A 20 9.271 14.498 -6.945 1.00 0.00 C ATOM 287 OE1 GLU A 20 9.059 15.629 -6.460 1.00 0.00 O ATOM 288 OE2 GLU A 20 10.274 14.228 -7.639 1.00 0.00 O ATOM 0 H GLU A 20 8.446 10.464 -4.932 1.00 0.00 H new ATOM 0 HA GLU A 20 10.070 12.923 -4.632 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.069 12.646 -5.072 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.895 14.148 -4.710 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.620 12.469 -7.123 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.322 13.646 -7.171 1.00 0.00 H new ATOM 295 N SER A 21 7.756 11.616 -2.651 1.00 0.00 N ATOM 296 CA SER A 21 7.365 11.460 -1.254 1.00 0.00 C ATOM 297 C SER A 21 8.453 10.743 -0.462 1.00 0.00 C ATOM 298 O SER A 21 8.925 11.242 0.559 1.00 0.00 O ATOM 299 CB SER A 21 6.050 10.685 -1.155 1.00 0.00 C ATOM 300 OG SER A 21 5.497 10.784 0.146 1.00 0.00 O ATOM 0 H SER A 21 7.138 11.151 -3.316 1.00 0.00 H new ATOM 0 HA SER A 21 7.226 12.453 -0.828 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.340 11.072 -1.886 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.222 9.637 -1.402 1.00 0.00 H new ATOM 0 HG SER A 21 4.656 10.282 0.183 1.00 0.00 H new ATOM 306 N SER A 22 8.848 9.567 -0.941 1.00 0.00 N ATOM 307 CA SER A 22 9.878 8.777 -0.277 1.00 0.00 C ATOM 308 C SER A 22 11.257 9.395 -0.489 1.00 0.00 C ATOM 309 O SER A 22 11.569 9.930 -1.553 1.00 0.00 O ATOM 310 CB SER A 22 9.864 7.340 -0.800 1.00 0.00 C ATOM 311 OG SER A 22 10.811 6.539 -0.114 1.00 0.00 O ATOM 0 H SER A 22 8.470 9.141 -1.787 1.00 0.00 H new ATOM 0 HA SER A 22 9.663 8.769 0.792 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.868 6.915 -0.679 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.085 7.336 -1.867 1.00 0.00 H new ATOM 0 HG SER A 22 10.701 5.602 -0.380 1.00 0.00 H new ATOM 317 N PRO A 23 12.104 9.319 0.548 1.00 0.00 N ATOM 318 CA PRO A 23 13.464 9.864 0.501 1.00 0.00 C ATOM 319 C PRO A 23 14.375 9.069 -0.428 1.00 0.00 C ATOM 320 O PRO A 23 15.586 9.284 -0.459 1.00 0.00 O ATOM 321 CB PRO A 23 13.943 9.747 1.950 1.00 0.00 C ATOM 322 CG PRO A 23 13.139 8.633 2.526 1.00 0.00 C ATOM 323 CD PRO A 23 11.799 8.695 1.847 1.00 0.00 C ATOM 0 HA PRO A 23 13.482 10.882 0.113 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.010 9.531 1.998 1.00 0.00 H new ATOM 0 HB3 PRO A 23 13.781 10.676 2.497 1.00 0.00 H new ATOM 0 HG2 PRO A 23 13.622 7.672 2.350 1.00 0.00 H new ATOM 0 HG3 PRO A 23 13.035 8.744 3.605 1.00 0.00 H new ATOM 0 HD2 PRO A 23 11.364 7.703 1.724 1.00 0.00 H new ATOM 0 HD3 PRO A 23 11.085 9.287 2.420 1.00 0.00 H new ATOM 331 N ASN A 24 13.785 8.149 -1.184 1.00 0.00 N ATOM 332 CA ASN A 24 14.544 7.321 -2.114 1.00 0.00 C ATOM 333 C ASN A 24 15.330 6.246 -1.369 1.00 0.00 C ATOM 334 O ASN A 24 16.507 6.018 -1.646 1.00 0.00 O ATOM 335 CB ASN A 24 15.499 8.188 -2.938 1.00 0.00 C ATOM 336 CG ASN A 24 14.961 9.588 -3.162 1.00 0.00 C ATOM 337 OD1 ASN A 24 15.646 10.580 -2.607 1.00 0.00 O flip ATOM 338 ND2 ASN A 24 13.942 9.774 -3.827 1.00 0.00 N flip ATOM 0 H ASN A 24 12.783 7.958 -1.171 1.00 0.00 H new ATOM 0 HA ASN A 24 13.838 6.831 -2.784 1.00 0.00 H new ATOM 0 HB2 ASN A 24 16.461 8.248 -2.429 1.00 0.00 H new ATOM 0 HB3 ASN A 24 15.678 7.712 -3.902 1.00 0.00 H new ATOM 0 HD21 ASN A 24 13.447 8.981 -4.235 1.00 0.00 H new ATOM 0 HD22 ASN A 24 13.592 10.721 -3.970 1.00 0.00 H new ATOM 345 N VAL A 25 14.669 5.588 -0.421 1.00 0.00 N ATOM 346 CA VAL A 25 15.305 4.536 0.363 1.00 0.00 C ATOM 347 C VAL A 25 14.893 3.155 -0.134 1.00 0.00 C ATOM 348 O VAL A 25 13.902 2.588 0.326 1.00 0.00 O ATOM 349 CB VAL A 25 14.950 4.658 1.857 1.00 0.00 C ATOM 350 CG1 VAL A 25 15.771 5.758 2.513 1.00 0.00 C ATOM 351 CG2 VAL A 25 13.461 4.917 2.032 1.00 0.00 C ATOM 0 H VAL A 25 13.694 5.765 -0.178 1.00 0.00 H new ATOM 0 HA VAL A 25 16.381 4.657 0.241 1.00 0.00 H new ATOM 0 HB VAL A 25 15.192 3.715 2.348 1.00 0.00 H new ATOM 0 HG11 VAL A 25 15.507 5.829 3.568 1.00 0.00 H new ATOM 0 HG12 VAL A 25 16.832 5.525 2.420 1.00 0.00 H new ATOM 0 HG13 VAL A 25 15.564 6.709 2.022 1.00 0.00 H new ATOM 0 HG21 VAL A 25 13.228 5.000 3.094 1.00 0.00 H new ATOM 0 HG22 VAL A 25 13.191 5.845 1.528 1.00 0.00 H new ATOM 0 HG23 VAL A 25 12.895 4.092 1.600 1.00 0.00 H new ATOM 361 N ASP A 26 15.661 2.619 -1.076 1.00 0.00 N ATOM 362 CA ASP A 26 15.377 1.302 -1.636 1.00 0.00 C ATOM 363 C ASP A 26 14.030 1.295 -2.351 1.00 0.00 C ATOM 364 O ASP A 26 13.373 0.258 -2.448 1.00 0.00 O ATOM 365 CB ASP A 26 15.390 0.242 -0.534 1.00 0.00 C ATOM 366 CG ASP A 26 16.773 -0.333 -0.300 1.00 0.00 C ATOM 367 OD1 ASP A 26 17.759 0.426 -0.412 1.00 0.00 O ATOM 368 OD2 ASP A 26 16.870 -1.542 -0.004 1.00 0.00 O ATOM 0 H ASP A 26 16.485 3.075 -1.468 1.00 0.00 H new ATOM 0 HA ASP A 26 16.155 1.068 -2.363 1.00 0.00 H new ATOM 0 HB2 ASP A 26 15.021 0.681 0.393 1.00 0.00 H new ATOM 0 HB3 ASP A 26 14.705 -0.563 -0.800 1.00 0.00 H new ATOM 373 N VAL A 27 13.623 2.458 -2.849 1.00 0.00 N ATOM 374 CA VAL A 27 12.354 2.585 -3.555 1.00 0.00 C ATOM 375 C VAL A 27 12.158 1.442 -4.544 1.00 0.00 C ATOM 376 O VAL A 27 11.030 1.110 -4.908 1.00 0.00 O ATOM 377 CB VAL A 27 12.263 3.925 -4.310 1.00 0.00 C ATOM 378 CG1 VAL A 27 12.270 5.090 -3.333 1.00 0.00 C ATOM 379 CG2 VAL A 27 13.403 4.050 -5.310 1.00 0.00 C ATOM 0 H VAL A 27 14.154 3.326 -2.777 1.00 0.00 H new ATOM 0 HA VAL A 27 11.568 2.547 -2.801 1.00 0.00 H new ATOM 0 HB VAL A 27 11.322 3.950 -4.860 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.205 6.028 -3.885 1.00 0.00 H new ATOM 0 HG12 VAL A 27 11.417 5.005 -2.660 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.193 5.073 -2.753 1.00 0.00 H new ATOM 0 HG21 VAL A 27 13.324 5.002 -5.835 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.356 4.004 -4.783 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.347 3.233 -6.030 1.00 0.00 H new ATOM 389 N GLU A 28 13.264 0.844 -4.975 1.00 0.00 N ATOM 390 CA GLU A 28 13.213 -0.263 -5.923 1.00 0.00 C ATOM 391 C GLU A 28 12.211 -1.321 -5.471 1.00 0.00 C ATOM 392 O GLU A 28 11.743 -2.130 -6.272 1.00 0.00 O ATOM 393 CB GLU A 28 14.599 -0.892 -6.082 1.00 0.00 C ATOM 394 CG GLU A 28 15.533 -0.089 -6.972 1.00 0.00 C ATOM 395 CD GLU A 28 14.897 0.289 -8.295 1.00 0.00 C ATOM 396 OE1 GLU A 28 14.701 -0.610 -9.139 1.00 0.00 O ATOM 397 OE2 GLU A 28 14.595 1.486 -8.487 1.00 0.00 O ATOM 0 H GLU A 28 14.205 1.107 -4.683 1.00 0.00 H new ATOM 0 HA GLU A 28 12.889 0.132 -6.886 1.00 0.00 H new ATOM 0 HB2 GLU A 28 15.054 -1.002 -5.098 1.00 0.00 H new ATOM 0 HB3 GLU A 28 14.489 -1.894 -6.496 1.00 0.00 H new ATOM 0 HG2 GLU A 28 15.838 0.817 -6.448 1.00 0.00 H new ATOM 0 HG3 GLU A 28 16.437 -0.668 -7.160 1.00 0.00 H new ATOM 404 N ALA A 29 11.887 -1.309 -4.182 1.00 0.00 N ATOM 405 CA ALA A 29 10.940 -2.265 -3.623 1.00 0.00 C ATOM 406 C ALA A 29 9.567 -1.631 -3.433 1.00 0.00 C ATOM 407 O ALA A 29 8.542 -2.298 -3.570 1.00 0.00 O ATOM 408 CB ALA A 29 11.460 -2.811 -2.301 1.00 0.00 C ATOM 0 H ALA A 29 12.267 -0.647 -3.505 1.00 0.00 H new ATOM 0 HA ALA A 29 10.835 -3.090 -4.328 1.00 0.00 H new ATOM 0 HB1 ALA A 29 10.743 -3.524 -1.894 1.00 0.00 H new ATOM 0 HB2 ALA A 29 12.415 -3.310 -2.464 1.00 0.00 H new ATOM 0 HB3 ALA A 29 11.595 -1.990 -1.596 1.00 0.00 H new ATOM 414 N GLU A 30 9.555 -0.340 -3.116 1.00 0.00 N ATOM 415 CA GLU A 30 8.306 0.382 -2.906 1.00 0.00 C ATOM 416 C GLU A 30 7.387 0.245 -4.117 1.00 0.00 C ATOM 417 O GLU A 30 7.849 0.036 -5.239 1.00 0.00 O ATOM 418 CB GLU A 30 8.586 1.861 -2.629 1.00 0.00 C ATOM 419 CG GLU A 30 8.949 2.151 -1.182 1.00 0.00 C ATOM 420 CD GLU A 30 8.923 3.633 -0.860 1.00 0.00 C ATOM 421 OE1 GLU A 30 9.667 4.394 -1.514 1.00 0.00 O ATOM 422 OE2 GLU A 30 8.160 4.031 0.044 1.00 0.00 O ATOM 0 H GLU A 30 10.395 0.227 -2.999 1.00 0.00 H new ATOM 0 HA GLU A 30 7.806 -0.054 -2.041 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.400 2.195 -3.273 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.706 2.445 -2.898 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.254 1.628 -0.525 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.943 1.755 -0.974 1.00 0.00 H new ATOM 429 N LEU A 31 6.085 0.365 -3.881 1.00 0.00 N ATOM 430 CA LEU A 31 5.101 0.254 -4.952 1.00 0.00 C ATOM 431 C LEU A 31 4.570 1.628 -5.347 1.00 0.00 C ATOM 432 O LEU A 31 4.155 2.415 -4.495 1.00 0.00 O ATOM 433 CB LEU A 31 3.943 -0.646 -4.516 1.00 0.00 C ATOM 434 CG LEU A 31 4.261 -2.138 -4.398 1.00 0.00 C ATOM 435 CD1 LEU A 31 3.115 -2.875 -3.723 1.00 0.00 C ATOM 436 CD2 LEU A 31 4.545 -2.732 -5.770 1.00 0.00 C ATOM 0 H LEU A 31 5.687 0.539 -2.958 1.00 0.00 H new ATOM 0 HA LEU A 31 5.592 -0.189 -5.819 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.580 -0.295 -3.550 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.126 -0.524 -5.227 1.00 0.00 H new ATOM 0 HG LEU A 31 5.153 -2.253 -3.782 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.358 -3.935 -3.647 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.958 -2.467 -2.725 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.206 -2.752 -4.312 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.769 -3.794 -5.667 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.671 -2.606 -6.409 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.398 -2.223 -6.218 1.00 0.00 H new ATOM 448 N THR A 32 4.584 1.911 -6.646 1.00 0.00 N ATOM 449 CA THR A 32 4.103 3.189 -7.155 1.00 0.00 C ATOM 450 C THR A 32 2.692 3.061 -7.718 1.00 0.00 C ATOM 451 O THR A 32 2.506 2.677 -8.873 1.00 0.00 O ATOM 452 CB THR A 32 5.033 3.743 -8.251 1.00 0.00 C ATOM 453 OG1 THR A 32 6.399 3.633 -7.837 1.00 0.00 O ATOM 454 CG2 THR A 32 4.705 5.197 -8.555 1.00 0.00 C ATOM 0 H THR A 32 4.923 1.272 -7.365 1.00 0.00 H new ATOM 0 HA THR A 32 4.093 3.881 -6.313 1.00 0.00 H new ATOM 0 HB THR A 32 4.881 3.156 -9.157 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.983 3.986 -8.540 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.375 5.566 -9.332 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.673 5.273 -8.899 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.832 5.795 -7.652 1.00 0.00 H new ATOM 462 N PHE A 33 1.700 3.386 -6.896 1.00 0.00 N ATOM 463 CA PHE A 33 0.305 3.307 -7.312 1.00 0.00 C ATOM 464 C PHE A 33 -0.289 4.701 -7.493 1.00 0.00 C ATOM 465 O PHE A 33 0.397 5.708 -7.311 1.00 0.00 O ATOM 466 CB PHE A 33 -0.512 2.522 -6.285 1.00 0.00 C ATOM 467 CG PHE A 33 -0.221 2.910 -4.864 1.00 0.00 C ATOM 468 CD1 PHE A 33 0.941 2.485 -4.240 1.00 0.00 C ATOM 469 CD2 PHE A 33 -1.109 3.700 -4.151 1.00 0.00 C ATOM 470 CE1 PHE A 33 1.212 2.840 -2.932 1.00 0.00 C ATOM 471 CE2 PHE A 33 -0.842 4.060 -2.844 1.00 0.00 C ATOM 472 CZ PHE A 33 0.319 3.628 -2.233 1.00 0.00 C ATOM 0 H PHE A 33 1.836 3.707 -5.937 1.00 0.00 H new ATOM 0 HA PHE A 33 0.267 2.788 -8.270 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.573 2.673 -6.484 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.313 1.458 -6.411 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.643 1.869 -4.782 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -2.020 4.038 -4.622 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.121 2.502 -2.457 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.541 4.679 -2.300 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.528 3.906 -1.211 1.00 0.00 H new ATOM 482 N CYS A 34 -1.567 4.752 -7.852 1.00 0.00 N ATOM 483 CA CYS A 34 -2.253 6.022 -8.058 1.00 0.00 C ATOM 484 C CYS A 34 -3.596 6.038 -7.335 1.00 0.00 C ATOM 485 O CYS A 34 -4.064 5.009 -6.847 1.00 0.00 O ATOM 486 CB CYS A 34 -2.462 6.276 -9.552 1.00 0.00 C ATOM 487 SG CYS A 34 -1.046 7.043 -10.375 1.00 0.00 S ATOM 0 H CYS A 34 -2.149 3.929 -8.006 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.629 6.815 -7.646 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.685 5.329 -10.043 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.335 6.916 -9.682 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.317 7.216 -11.635 1.00 0.00 H new ATOM 493 N THR A 35 -4.212 7.214 -7.268 1.00 0.00 N ATOM 494 CA THR A 35 -5.500 7.366 -6.602 1.00 0.00 C ATOM 495 C THR A 35 -6.502 6.331 -7.101 1.00 0.00 C ATOM 496 O THR A 35 -6.749 6.220 -8.301 1.00 0.00 O ATOM 497 CB THR A 35 -6.082 8.775 -6.820 1.00 0.00 C ATOM 498 OG1 THR A 35 -5.078 9.764 -6.572 1.00 0.00 O ATOM 499 CG2 THR A 35 -7.274 9.015 -5.906 1.00 0.00 C ATOM 0 H THR A 35 -3.840 8.076 -7.667 1.00 0.00 H new ATOM 0 HA THR A 35 -5.325 7.214 -5.537 1.00 0.00 H new ATOM 0 HB THR A 35 -6.416 8.850 -7.855 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.456 10.657 -6.715 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.668 10.017 -6.078 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.049 8.279 -6.118 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.960 8.922 -4.866 1.00 0.00 H new ATOM 507 N GLY A 36 -7.077 5.575 -6.171 1.00 0.00 N ATOM 508 CA GLY A 36 -8.047 4.559 -6.537 1.00 0.00 C ATOM 509 C GLY A 36 -7.425 3.183 -6.664 1.00 0.00 C ATOM 510 O GLY A 36 -8.055 2.176 -6.340 1.00 0.00 O ATOM 0 H GLY A 36 -6.889 5.648 -5.171 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -8.838 4.529 -5.787 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -8.515 4.832 -7.483 1.00 0.00 H new ATOM 514 N ASP A 37 -6.185 3.138 -7.140 1.00 0.00 N ATOM 515 CA ASP A 37 -5.477 1.874 -7.311 1.00 0.00 C ATOM 516 C ASP A 37 -5.605 1.006 -6.063 1.00 0.00 C ATOM 517 O ASP A 37 -5.235 1.423 -4.965 1.00 0.00 O ATOM 518 CB ASP A 37 -4.001 2.130 -7.620 1.00 0.00 C ATOM 519 CG ASP A 37 -3.790 2.681 -9.017 1.00 0.00 C ATOM 520 OD1 ASP A 37 -4.419 3.706 -9.352 1.00 0.00 O ATOM 521 OD2 ASP A 37 -2.994 2.087 -9.774 1.00 0.00 O ATOM 0 H ASP A 37 -5.650 3.962 -7.414 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.929 1.343 -8.149 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.596 2.832 -6.891 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.443 1.200 -7.511 1.00 0.00 H new ATOM 526 N ILE A 38 -6.132 -0.201 -6.239 1.00 0.00 N ATOM 527 CA ILE A 38 -6.308 -1.126 -5.127 1.00 0.00 C ATOM 528 C ILE A 38 -5.029 -1.911 -4.857 1.00 0.00 C ATOM 529 O ILE A 38 -4.377 -2.393 -5.783 1.00 0.00 O ATOM 530 CB ILE A 38 -7.457 -2.116 -5.396 1.00 0.00 C ATOM 531 CG1 ILE A 38 -8.750 -1.359 -5.706 1.00 0.00 C ATOM 532 CG2 ILE A 38 -7.651 -3.039 -4.202 1.00 0.00 C ATOM 533 CD1 ILE A 38 -9.518 -0.944 -4.472 1.00 0.00 C ATOM 0 H ILE A 38 -6.444 -0.561 -7.141 1.00 0.00 H new ATOM 0 HA ILE A 38 -6.554 -0.525 -4.252 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.197 -2.724 -6.263 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.510 -0.471 -6.290 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.389 -1.987 -6.328 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.466 -3.733 -4.407 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -6.734 -3.600 -4.023 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -7.892 -2.446 -3.319 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.422 -0.413 -4.768 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -9.789 -1.830 -3.897 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -8.897 -0.290 -3.860 1.00 0.00 H new ATOM 545 N ILE A 39 -4.677 -2.036 -3.582 1.00 0.00 N ATOM 546 CA ILE A 39 -3.477 -2.765 -3.189 1.00 0.00 C ATOM 547 C ILE A 39 -3.772 -3.739 -2.054 1.00 0.00 C ATOM 548 O ILE A 39 -4.414 -3.383 -1.065 1.00 0.00 O ATOM 549 CB ILE A 39 -2.355 -1.806 -2.748 1.00 0.00 C ATOM 550 CG1 ILE A 39 -1.834 -1.010 -3.947 1.00 0.00 C ATOM 551 CG2 ILE A 39 -1.224 -2.582 -2.089 1.00 0.00 C ATOM 552 CD1 ILE A 39 -1.314 0.362 -3.581 1.00 0.00 C ATOM 0 H ILE A 39 -5.205 -1.642 -2.803 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.145 -3.322 -4.065 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.762 -1.105 -2.019 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -1.036 -1.575 -4.429 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -2.636 -0.903 -4.678 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.439 -1.891 -1.783 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.605 -3.108 -1.214 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.817 -3.303 -2.797 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.961 0.869 -4.479 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.115 0.945 -3.126 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.491 0.262 -2.874 1.00 0.00 H new ATOM 564 N THR A 40 -3.299 -4.973 -2.202 1.00 0.00 N ATOM 565 CA THR A 40 -3.511 -6.000 -1.190 1.00 0.00 C ATOM 566 C THR A 40 -2.346 -6.053 -0.208 1.00 0.00 C ATOM 567 O THR A 40 -1.255 -6.512 -0.549 1.00 0.00 O ATOM 568 CB THR A 40 -3.694 -7.389 -1.829 1.00 0.00 C ATOM 569 OG1 THR A 40 -4.757 -7.352 -2.787 1.00 0.00 O ATOM 570 CG2 THR A 40 -3.996 -8.437 -0.769 1.00 0.00 C ATOM 0 H THR A 40 -2.766 -5.285 -3.014 1.00 0.00 H new ATOM 0 HA THR A 40 -4.422 -5.733 -0.654 1.00 0.00 H new ATOM 0 HB THR A 40 -2.764 -7.659 -2.330 1.00 0.00 H new ATOM 0 HG1 THR A 40 -4.865 -8.239 -3.190 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.121 -9.410 -1.244 1.00 0.00 H new ATOM 0 HG22 THR A 40 -3.171 -8.484 -0.058 1.00 0.00 H new ATOM 0 HG23 THR A 40 -4.913 -8.169 -0.243 1.00 0.00 H new ATOM 578 N VAL A 41 -2.584 -5.583 1.012 1.00 0.00 N ATOM 579 CA VAL A 41 -1.554 -5.579 2.044 1.00 0.00 C ATOM 580 C VAL A 41 -1.589 -6.867 2.860 1.00 0.00 C ATOM 581 O VAL A 41 -2.649 -7.461 3.056 1.00 0.00 O ATOM 582 CB VAL A 41 -1.716 -4.378 2.994 1.00 0.00 C ATOM 583 CG1 VAL A 41 -1.585 -3.070 2.228 1.00 0.00 C ATOM 584 CG2 VAL A 41 -3.051 -4.449 3.720 1.00 0.00 C ATOM 0 H VAL A 41 -3.481 -5.200 1.310 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.594 -5.502 1.533 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.921 -4.416 3.739 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.702 -2.232 2.916 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.602 -3.020 1.759 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.357 -3.019 1.460 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -3.148 -3.592 4.387 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.862 -4.436 2.992 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.100 -5.369 4.302 1.00 0.00 H new ATOM 594 N PHE A 42 -0.423 -7.292 3.334 1.00 0.00 N ATOM 595 CA PHE A 42 -0.319 -8.510 4.129 1.00 0.00 C ATOM 596 C PHE A 42 0.376 -8.234 5.459 1.00 0.00 C ATOM 597 O PHE A 42 1.497 -7.729 5.493 1.00 0.00 O ATOM 598 CB PHE A 42 0.445 -9.587 3.355 1.00 0.00 C ATOM 599 CG PHE A 42 -0.120 -9.859 1.990 1.00 0.00 C ATOM 600 CD1 PHE A 42 -1.254 -10.641 1.838 1.00 0.00 C ATOM 601 CD2 PHE A 42 0.483 -9.332 0.859 1.00 0.00 C ATOM 602 CE1 PHE A 42 -1.775 -10.893 0.583 1.00 0.00 C ATOM 603 CE2 PHE A 42 -0.034 -9.581 -0.399 1.00 0.00 C ATOM 604 CZ PHE A 42 -1.165 -10.362 -0.536 1.00 0.00 C ATOM 0 H PHE A 42 0.463 -6.811 3.181 1.00 0.00 H new ATOM 0 HA PHE A 42 -1.328 -8.867 4.334 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.486 -9.281 3.254 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.439 -10.511 3.933 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.736 -11.058 2.710 1.00 0.00 H new ATOM 0 HD2 PHE A 42 1.367 -8.720 0.961 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.659 -11.505 0.478 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.446 -9.166 -1.273 1.00 0.00 H new ATOM 0 HZ PHE A 42 -1.572 -10.557 -1.517 1.00 0.00 H new ATOM 614 N GLY A 43 -0.300 -8.569 6.554 1.00 0.00 N ATOM 615 CA GLY A 43 0.266 -8.350 7.872 1.00 0.00 C ATOM 616 C GLY A 43 0.076 -6.926 8.355 1.00 0.00 C ATOM 617 O GLY A 43 -0.522 -6.104 7.661 1.00 0.00 O ATOM 0 H GLY A 43 -1.230 -8.988 6.551 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.197 -9.036 8.581 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.330 -8.584 7.851 1.00 0.00 H new ATOM 621 N GLU A 44 0.584 -6.634 9.548 1.00 0.00 N ATOM 622 CA GLU A 44 0.464 -5.300 10.124 1.00 0.00 C ATOM 623 C GLU A 44 1.603 -4.400 9.653 1.00 0.00 C ATOM 624 O GLU A 44 2.524 -4.852 8.973 1.00 0.00 O ATOM 625 CB GLU A 44 0.458 -5.378 11.652 1.00 0.00 C ATOM 626 CG GLU A 44 1.767 -5.878 12.240 1.00 0.00 C ATOM 627 CD GLU A 44 1.612 -6.385 13.661 1.00 0.00 C ATOM 628 OE1 GLU A 44 0.966 -7.438 13.847 1.00 0.00 O ATOM 629 OE2 GLU A 44 2.135 -5.730 14.586 1.00 0.00 O ATOM 0 H GLU A 44 1.083 -7.303 10.134 1.00 0.00 H new ATOM 0 HA GLU A 44 -0.479 -4.870 9.787 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.241 -4.390 12.057 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.349 -6.037 11.971 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.160 -6.679 11.613 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.500 -5.071 12.224 1.00 0.00 H new ATOM 636 N ILE A 45 1.532 -3.125 10.020 1.00 0.00 N ATOM 637 CA ILE A 45 2.557 -2.162 9.637 1.00 0.00 C ATOM 638 C ILE A 45 3.937 -2.615 10.099 1.00 0.00 C ATOM 639 O ILE A 45 4.076 -3.250 11.145 1.00 0.00 O ATOM 640 CB ILE A 45 2.264 -0.767 10.220 1.00 0.00 C ATOM 641 CG1 ILE A 45 0.924 -0.244 9.701 1.00 0.00 C ATOM 642 CG2 ILE A 45 3.387 0.199 9.871 1.00 0.00 C ATOM 643 CD1 ILE A 45 0.385 0.928 10.491 1.00 0.00 C ATOM 0 H ILE A 45 0.775 -2.735 10.582 1.00 0.00 H new ATOM 0 HA ILE A 45 2.543 -2.102 8.549 1.00 0.00 H new ATOM 0 HB ILE A 45 2.205 -0.848 11.305 1.00 0.00 H new ATOM 0 HG12 ILE A 45 1.038 0.053 8.659 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.194 -1.053 9.724 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.166 1.181 10.290 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.326 -0.169 10.285 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.475 0.278 8.787 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.567 1.246 10.066 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.238 0.630 11.529 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.095 1.754 10.448 1.00 0.00 H new ATOM 655 N ASP A 46 4.956 -2.283 9.314 1.00 0.00 N ATOM 656 CA ASP A 46 6.328 -2.653 9.644 1.00 0.00 C ATOM 657 C ASP A 46 6.888 -1.745 10.735 1.00 0.00 C ATOM 658 O ASP A 46 6.188 -0.874 11.251 1.00 0.00 O ATOM 659 CB ASP A 46 7.212 -2.580 8.398 1.00 0.00 C ATOM 660 CG ASP A 46 6.817 -3.599 7.348 1.00 0.00 C ATOM 661 OD1 ASP A 46 5.607 -3.718 7.062 1.00 0.00 O ATOM 662 OD2 ASP A 46 7.718 -4.277 6.812 1.00 0.00 O ATOM 0 H ASP A 46 4.858 -1.758 8.445 1.00 0.00 H new ATOM 0 HA ASP A 46 6.323 -3.677 10.016 1.00 0.00 H new ATOM 0 HB2 ASP A 46 7.150 -1.579 7.970 1.00 0.00 H new ATOM 0 HB3 ASP A 46 8.252 -2.741 8.684 1.00 0.00 H new ATOM 667 N GLU A 47 8.154 -1.955 11.080 1.00 0.00 N ATOM 668 CA GLU A 47 8.807 -1.156 12.111 1.00 0.00 C ATOM 669 C GLU A 47 8.849 0.316 11.713 1.00 0.00 C ATOM 670 O GLU A 47 8.605 1.200 12.535 1.00 0.00 O ATOM 671 CB GLU A 47 10.227 -1.669 12.362 1.00 0.00 C ATOM 672 CG GLU A 47 10.285 -2.871 13.289 1.00 0.00 C ATOM 673 CD GLU A 47 11.696 -3.393 13.480 1.00 0.00 C ATOM 674 OE1 GLU A 47 12.409 -2.870 14.362 1.00 0.00 O ATOM 675 OE2 GLU A 47 12.087 -4.325 12.746 1.00 0.00 O ATOM 0 H GLU A 47 8.748 -2.671 10.661 1.00 0.00 H new ATOM 0 HA GLU A 47 8.227 -1.250 13.029 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.682 -1.934 11.408 1.00 0.00 H new ATOM 0 HB3 GLU A 47 10.825 -0.863 12.788 1.00 0.00 H new ATOM 0 HG2 GLU A 47 9.868 -2.598 14.258 1.00 0.00 H new ATOM 0 HG3 GLU A 47 9.659 -3.667 12.886 1.00 0.00 H new ATOM 682 N ASP A 48 9.161 0.572 10.447 1.00 0.00 N ATOM 683 CA ASP A 48 9.235 1.937 9.939 1.00 0.00 C ATOM 684 C ASP A 48 7.856 2.588 9.929 1.00 0.00 C ATOM 685 O ASP A 48 7.632 3.601 10.590 1.00 0.00 O ATOM 686 CB ASP A 48 9.827 1.947 8.528 1.00 0.00 C ATOM 687 CG ASP A 48 11.343 1.937 8.537 1.00 0.00 C ATOM 688 OD1 ASP A 48 11.927 1.071 9.221 1.00 0.00 O ATOM 689 OD2 ASP A 48 11.946 2.797 7.861 1.00 0.00 O ATOM 0 H ASP A 48 9.367 -0.148 9.754 1.00 0.00 H new ATOM 0 HA ASP A 48 9.883 2.511 10.601 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.464 1.078 7.978 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.475 2.831 7.996 1.00 0.00 H new ATOM 694 N GLY A 49 6.933 2.000 9.173 1.00 0.00 N ATOM 695 CA GLY A 49 5.588 2.538 9.091 1.00 0.00 C ATOM 696 C GLY A 49 4.980 2.370 7.712 1.00 0.00 C ATOM 697 O GLY A 49 4.378 3.299 7.174 1.00 0.00 O ATOM 0 H GLY A 49 7.093 1.161 8.616 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.956 2.041 9.827 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.607 3.597 9.350 1.00 0.00 H new ATOM 701 N PHE A 50 5.139 1.182 7.138 1.00 0.00 N ATOM 702 CA PHE A 50 4.603 0.897 5.812 1.00 0.00 C ATOM 703 C PHE A 50 3.935 -0.475 5.779 1.00 0.00 C ATOM 704 O PHE A 50 4.080 -1.271 6.707 1.00 0.00 O ATOM 705 CB PHE A 50 5.717 0.959 4.764 1.00 0.00 C ATOM 706 CG PHE A 50 6.256 2.344 4.544 1.00 0.00 C ATOM 707 CD1 PHE A 50 7.097 2.930 5.476 1.00 0.00 C ATOM 708 CD2 PHE A 50 5.920 3.060 3.406 1.00 0.00 C ATOM 709 CE1 PHE A 50 7.595 4.204 5.276 1.00 0.00 C ATOM 710 CE2 PHE A 50 6.415 4.334 3.201 1.00 0.00 C ATOM 711 CZ PHE A 50 7.253 4.907 4.138 1.00 0.00 C ATOM 0 H PHE A 50 5.634 0.402 7.570 1.00 0.00 H new ATOM 0 HA PHE A 50 3.853 1.653 5.580 1.00 0.00 H new ATOM 0 HB2 PHE A 50 6.533 0.305 5.073 1.00 0.00 H new ATOM 0 HB3 PHE A 50 5.338 0.571 3.819 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.367 2.385 6.369 1.00 0.00 H new ATOM 0 HD2 PHE A 50 5.264 2.617 2.671 1.00 0.00 H new ATOM 0 HE1 PHE A 50 8.251 4.649 6.009 1.00 0.00 H new ATOM 0 HE2 PHE A 50 6.147 4.881 2.309 1.00 0.00 H new ATOM 0 HZ PHE A 50 7.640 5.903 3.981 1.00 0.00 H new ATOM 721 N TYR A 51 3.203 -0.744 4.704 1.00 0.00 N ATOM 722 CA TYR A 51 2.509 -2.017 4.551 1.00 0.00 C ATOM 723 C TYR A 51 3.115 -2.833 3.413 1.00 0.00 C ATOM 724 O TYR A 51 3.590 -2.280 2.421 1.00 0.00 O ATOM 725 CB TYR A 51 1.021 -1.783 4.289 1.00 0.00 C ATOM 726 CG TYR A 51 0.187 -1.725 5.549 1.00 0.00 C ATOM 727 CD1 TYR A 51 0.349 -2.668 6.557 1.00 0.00 C ATOM 728 CD2 TYR A 51 -0.765 -0.729 5.731 1.00 0.00 C ATOM 729 CE1 TYR A 51 -0.411 -2.620 7.709 1.00 0.00 C ATOM 730 CE2 TYR A 51 -1.529 -0.673 6.881 1.00 0.00 C ATOM 731 CZ TYR A 51 -1.348 -1.620 7.867 1.00 0.00 C ATOM 732 OH TYR A 51 -2.108 -1.568 9.013 1.00 0.00 O ATOM 0 H TYR A 51 3.075 -0.098 3.926 1.00 0.00 H new ATOM 0 HA TYR A 51 2.623 -2.578 5.478 1.00 0.00 H new ATOM 0 HB2 TYR A 51 0.900 -0.849 3.740 1.00 0.00 H new ATOM 0 HB3 TYR A 51 0.643 -2.581 3.649 1.00 0.00 H new ATOM 0 HD1 TYR A 51 1.082 -3.452 6.437 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -0.910 0.014 4.961 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.273 -3.361 8.482 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -2.264 0.108 7.007 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.719 -0.803 8.966 1.00 0.00 H new ATOM 742 N TYR A 52 3.093 -4.153 3.563 1.00 0.00 N ATOM 743 CA TYR A 52 3.640 -5.047 2.550 1.00 0.00 C ATOM 744 C TYR A 52 2.525 -5.691 1.731 1.00 0.00 C ATOM 745 O TYR A 52 1.944 -6.696 2.135 1.00 0.00 O ATOM 746 CB TYR A 52 4.497 -6.131 3.206 1.00 0.00 C ATOM 747 CG TYR A 52 5.630 -6.620 2.331 1.00 0.00 C ATOM 748 CD1 TYR A 52 5.403 -6.997 1.014 1.00 0.00 C ATOM 749 CD2 TYR A 52 6.927 -6.703 2.822 1.00 0.00 C ATOM 750 CE1 TYR A 52 6.434 -7.445 0.211 1.00 0.00 C ATOM 751 CE2 TYR A 52 7.965 -7.148 2.027 1.00 0.00 C ATOM 752 CZ TYR A 52 7.713 -7.519 0.722 1.00 0.00 C ATOM 753 OH TYR A 52 8.744 -7.963 -0.075 1.00 0.00 O ATOM 0 H TYR A 52 2.702 -4.627 4.377 1.00 0.00 H new ATOM 0 HA TYR A 52 4.263 -4.456 1.879 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.910 -5.742 4.137 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.861 -6.976 3.468 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.403 -6.939 0.610 1.00 0.00 H new ATOM 0 HD2 TYR A 52 7.127 -6.414 3.843 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.240 -7.736 -0.811 1.00 0.00 H new ATOM 0 HE2 TYR A 52 8.968 -7.205 2.424 1.00 0.00 H new ATOM 0 HH TYR A 52 9.580 -7.954 0.436 1.00 0.00 H new ATOM 763 N GLY A 53 2.233 -5.102 0.575 1.00 0.00 N ATOM 764 CA GLY A 53 1.190 -5.630 -0.284 1.00 0.00 C ATOM 765 C GLY A 53 1.662 -5.836 -1.709 1.00 0.00 C ATOM 766 O GLY A 53 2.827 -5.598 -2.024 1.00 0.00 O ATOM 0 H GLY A 53 2.701 -4.269 0.218 1.00 0.00 H new ATOM 0 HA2 GLY A 53 0.837 -6.579 0.119 1.00 0.00 H new ATOM 0 HA3 GLY A 53 0.341 -4.947 -0.281 1.00 0.00 H new ATOM 770 N GLU A 54 0.754 -6.281 -2.573 1.00 0.00 N ATOM 771 CA GLU A 54 1.086 -6.521 -3.973 1.00 0.00 C ATOM 772 C GLU A 54 0.198 -5.688 -4.893 1.00 0.00 C ATOM 773 O GLU A 54 -0.907 -5.293 -4.517 1.00 0.00 O ATOM 774 CB GLU A 54 0.936 -8.007 -4.308 1.00 0.00 C ATOM 775 CG GLU A 54 1.795 -8.457 -5.477 1.00 0.00 C ATOM 776 CD GLU A 54 1.256 -9.704 -6.151 1.00 0.00 C ATOM 777 OE1 GLU A 54 0.019 -9.869 -6.193 1.00 0.00 O ATOM 778 OE2 GLU A 54 2.073 -10.514 -6.637 1.00 0.00 O ATOM 0 H GLU A 54 -0.216 -6.482 -2.328 1.00 0.00 H new ATOM 0 HA GLU A 54 2.123 -6.223 -4.131 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.196 -8.597 -3.429 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.109 -8.216 -4.535 1.00 0.00 H new ATOM 0 HG2 GLU A 54 1.857 -7.651 -6.208 1.00 0.00 H new ATOM 0 HG3 GLU A 54 2.809 -8.648 -5.126 1.00 0.00 H new ATOM 785 N LEU A 55 0.688 -5.426 -6.099 1.00 0.00 N ATOM 786 CA LEU A 55 -0.060 -4.640 -7.074 1.00 0.00 C ATOM 787 C LEU A 55 0.381 -4.974 -8.496 1.00 0.00 C ATOM 788 O LEU A 55 1.567 -5.163 -8.760 1.00 0.00 O ATOM 789 CB LEU A 55 0.130 -3.145 -6.807 1.00 0.00 C ATOM 790 CG LEU A 55 -0.468 -2.197 -7.847 1.00 0.00 C ATOM 791 CD1 LEU A 55 -1.987 -2.264 -7.821 1.00 0.00 C ATOM 792 CD2 LEU A 55 0.009 -0.772 -7.605 1.00 0.00 C ATOM 0 H LEU A 55 1.600 -5.746 -6.425 1.00 0.00 H new ATOM 0 HA LEU A 55 -1.116 -4.890 -6.972 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -0.308 -2.911 -5.837 1.00 0.00 H new ATOM 0 HB3 LEU A 55 1.198 -2.943 -6.732 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.129 -2.511 -8.834 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -2.394 -1.582 -8.568 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.310 -3.281 -8.043 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.347 -1.977 -6.833 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -0.426 -0.111 -8.354 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.301 -0.448 -6.611 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.096 -0.735 -7.676 1.00 0.00 H new ATOM 804 N ASN A 56 -0.584 -5.042 -9.408 1.00 0.00 N ATOM 805 CA ASN A 56 -0.295 -5.351 -10.804 1.00 0.00 C ATOM 806 C ASN A 56 0.765 -6.443 -10.911 1.00 0.00 C ATOM 807 O ASN A 56 1.548 -6.472 -11.860 1.00 0.00 O ATOM 808 CB ASN A 56 0.174 -4.095 -11.540 1.00 0.00 C ATOM 809 CG ASN A 56 -0.882 -3.007 -11.558 1.00 0.00 C ATOM 810 OD1 ASN A 56 -0.549 -1.850 -10.997 1.00 0.00 O flip ATOM 811 ND2 ASN A 56 -1.984 -3.204 -12.070 1.00 0.00 N flip ATOM 0 H ASN A 56 -1.572 -4.887 -9.206 1.00 0.00 H new ATOM 0 HA ASN A 56 -1.213 -5.713 -11.267 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.077 -3.713 -11.063 1.00 0.00 H new ATOM 0 HB3 ASN A 56 0.441 -4.356 -12.564 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -2.197 -4.109 -12.490 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -2.684 -2.462 -12.074 1.00 0.00 H new ATOM 818 N GLY A 57 0.784 -7.341 -9.930 1.00 0.00 N ATOM 819 CA GLY A 57 1.751 -8.423 -9.933 1.00 0.00 C ATOM 820 C GLY A 57 3.125 -7.973 -9.478 1.00 0.00 C ATOM 821 O GLY A 57 4.139 -8.408 -10.022 1.00 0.00 O ATOM 0 H GLY A 57 0.147 -7.338 -9.134 1.00 0.00 H new ATOM 0 HA2 GLY A 57 1.399 -9.222 -9.281 1.00 0.00 H new ATOM 0 HA3 GLY A 57 1.823 -8.840 -10.938 1.00 0.00 H new ATOM 825 N GLN A 58 3.158 -7.098 -8.478 1.00 0.00 N ATOM 826 CA GLN A 58 4.419 -6.588 -7.951 1.00 0.00 C ATOM 827 C GLN A 58 4.358 -6.448 -6.434 1.00 0.00 C ATOM 828 O GLN A 58 3.535 -5.705 -5.900 1.00 0.00 O ATOM 829 CB GLN A 58 4.751 -5.236 -8.587 1.00 0.00 C ATOM 830 CG GLN A 58 5.419 -5.352 -9.947 1.00 0.00 C ATOM 831 CD GLN A 58 6.283 -4.151 -10.277 1.00 0.00 C ATOM 832 OE1 GLN A 58 5.800 -3.152 -10.812 1.00 0.00 O ATOM 833 NE2 GLN A 58 7.569 -4.241 -9.959 1.00 0.00 N ATOM 0 H GLN A 58 2.327 -6.728 -8.017 1.00 0.00 H new ATOM 0 HA GLN A 58 5.204 -7.302 -8.200 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.833 -4.657 -8.690 1.00 0.00 H new ATOM 0 HB3 GLN A 58 5.405 -4.679 -7.916 1.00 0.00 H new ATOM 0 HG2 GLN A 58 6.032 -6.253 -9.971 1.00 0.00 H new ATOM 0 HG3 GLN A 58 4.654 -5.466 -10.715 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.927 -5.088 -9.517 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.199 -3.464 -10.157 1.00 0.00 H new ATOM 842 N LYS A 59 5.236 -7.169 -5.743 1.00 0.00 N ATOM 843 CA LYS A 59 5.284 -7.125 -4.287 1.00 0.00 C ATOM 844 C LYS A 59 6.236 -6.035 -3.806 1.00 0.00 C ATOM 845 O LYS A 59 7.363 -5.925 -4.286 1.00 0.00 O ATOM 846 CB LYS A 59 5.722 -8.482 -3.730 1.00 0.00 C ATOM 847 CG LYS A 59 4.756 -9.610 -4.046 1.00 0.00 C ATOM 848 CD LYS A 59 5.293 -10.952 -3.578 1.00 0.00 C ATOM 849 CE LYS A 59 4.312 -12.078 -3.869 1.00 0.00 C ATOM 850 NZ LYS A 59 4.531 -13.249 -2.976 1.00 0.00 N ATOM 0 H LYS A 59 5.924 -7.791 -6.169 1.00 0.00 H new ATOM 0 HA LYS A 59 4.283 -6.895 -3.922 1.00 0.00 H new ATOM 0 HB2 LYS A 59 6.703 -8.731 -4.134 1.00 0.00 H new ATOM 0 HB3 LYS A 59 5.833 -8.403 -2.649 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.797 -9.414 -3.567 1.00 0.00 H new ATOM 0 HG3 LYS A 59 4.574 -9.644 -5.120 1.00 0.00 H new ATOM 0 HD2 LYS A 59 6.242 -11.158 -4.073 1.00 0.00 H new ATOM 0 HD3 LYS A 59 5.494 -10.911 -2.508 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.293 -11.713 -3.745 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.415 -12.390 -4.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.843 -13.994 -3.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 5.495 -13.614 -3.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 4.408 -12.958 -1.985 1.00 0.00 H new ATOM 864 N GLY A 60 5.775 -5.231 -2.852 1.00 0.00 N ATOM 865 CA GLY A 60 6.599 -4.161 -2.321 1.00 0.00 C ATOM 866 C GLY A 60 6.026 -3.564 -1.051 1.00 0.00 C ATOM 867 O GLY A 60 5.398 -4.263 -0.256 1.00 0.00 O ATOM 0 H GLY A 60 4.846 -5.302 -2.438 1.00 0.00 H new ATOM 0 HA2 GLY A 60 7.600 -4.543 -2.120 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.702 -3.378 -3.073 1.00 0.00 H new ATOM 871 N LEU A 61 6.244 -2.268 -0.858 1.00 0.00 N ATOM 872 CA LEU A 61 5.747 -1.576 0.326 1.00 0.00 C ATOM 873 C LEU A 61 4.803 -0.443 -0.062 1.00 0.00 C ATOM 874 O LEU A 61 4.943 0.159 -1.127 1.00 0.00 O ATOM 875 CB LEU A 61 6.914 -1.025 1.147 1.00 0.00 C ATOM 876 CG LEU A 61 7.788 -2.063 1.851 1.00 0.00 C ATOM 877 CD1 LEU A 61 9.068 -1.422 2.366 1.00 0.00 C ATOM 878 CD2 LEU A 61 7.023 -2.720 2.991 1.00 0.00 C ATOM 0 H LEU A 61 6.762 -1.675 -1.506 1.00 0.00 H new ATOM 0 HA LEU A 61 5.193 -2.294 0.931 1.00 0.00 H new ATOM 0 HB2 LEU A 61 7.548 -0.432 0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 61 6.514 -0.346 1.900 1.00 0.00 H new ATOM 0 HG LEU A 61 8.057 -2.834 1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 61 9.678 -2.176 2.864 1.00 0.00 H new ATOM 0 HD12 LEU A 61 9.625 -0.999 1.530 1.00 0.00 H new ATOM 0 HD13 LEU A 61 8.820 -0.631 3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.661 -3.456 3.481 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.724 -1.961 3.714 1.00 0.00 H new ATOM 0 HD23 LEU A 61 6.135 -3.214 2.596 1.00 0.00 H new ATOM 890 N VAL A 62 3.842 -0.155 0.811 1.00 0.00 N ATOM 891 CA VAL A 62 2.877 0.909 0.562 1.00 0.00 C ATOM 892 C VAL A 62 2.550 1.667 1.844 1.00 0.00 C ATOM 893 O VAL A 62 2.294 1.077 2.894 1.00 0.00 O ATOM 894 CB VAL A 62 1.572 0.354 -0.040 1.00 0.00 C ATOM 895 CG1 VAL A 62 1.766 0.007 -1.508 1.00 0.00 C ATOM 896 CG2 VAL A 62 1.099 -0.860 0.745 1.00 0.00 C ATOM 0 H VAL A 62 3.712 -0.644 1.697 1.00 0.00 H new ATOM 0 HA VAL A 62 3.337 1.592 -0.153 1.00 0.00 H new ATOM 0 HB VAL A 62 0.804 1.125 0.028 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.834 -0.383 -1.916 1.00 0.00 H new ATOM 0 HG12 VAL A 62 2.056 0.902 -2.058 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.548 -0.747 -1.603 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.176 -1.240 0.307 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.863 -1.636 0.710 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.918 -0.575 1.781 1.00 0.00 H new ATOM 906 N PRO A 63 2.558 3.005 1.759 1.00 0.00 N ATOM 907 CA PRO A 63 2.263 3.873 2.903 1.00 0.00 C ATOM 908 C PRO A 63 0.797 3.810 3.316 1.00 0.00 C ATOM 909 O PRO A 63 -0.094 4.131 2.529 1.00 0.00 O ATOM 910 CB PRO A 63 2.614 5.271 2.387 1.00 0.00 C ATOM 911 CG PRO A 63 2.462 5.178 0.908 1.00 0.00 C ATOM 912 CD PRO A 63 2.854 3.775 0.539 1.00 0.00 C ATOM 0 HA PRO A 63 2.821 3.579 3.792 1.00 0.00 H new ATOM 0 HB2 PRO A 63 1.949 6.026 2.807 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.630 5.552 2.664 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.436 5.388 0.607 1.00 0.00 H new ATOM 0 HG3 PRO A 63 3.097 5.906 0.404 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.283 3.410 -0.315 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.908 3.710 0.269 1.00 0.00 H new ATOM 920 N SER A 64 0.553 3.394 4.555 1.00 0.00 N ATOM 921 CA SER A 64 -0.806 3.286 5.071 1.00 0.00 C ATOM 922 C SER A 64 -1.492 4.649 5.086 1.00 0.00 C ATOM 923 O SER A 64 -2.703 4.744 5.275 1.00 0.00 O ATOM 924 CB SER A 64 -0.793 2.693 6.481 1.00 0.00 C ATOM 925 OG SER A 64 -2.089 2.713 7.055 1.00 0.00 O ATOM 0 H SER A 64 1.279 3.126 5.220 1.00 0.00 H new ATOM 0 HA SER A 64 -1.367 2.624 4.411 1.00 0.00 H new ATOM 0 HB2 SER A 64 -0.424 1.668 6.444 1.00 0.00 H new ATOM 0 HB3 SER A 64 -0.105 3.257 7.110 1.00 0.00 H new ATOM 0 HG SER A 64 -2.642 3.375 6.591 1.00 0.00 H new ATOM 931 N ASN A 65 -0.705 5.702 4.886 1.00 0.00 N ATOM 932 CA ASN A 65 -1.235 7.061 4.878 1.00 0.00 C ATOM 933 C ASN A 65 -1.780 7.423 3.499 1.00 0.00 C ATOM 934 O ASN A 65 -2.200 8.556 3.264 1.00 0.00 O ATOM 935 CB ASN A 65 -0.148 8.057 5.287 1.00 0.00 C ATOM 936 CG ASN A 65 0.332 7.836 6.708 1.00 0.00 C ATOM 937 OD1 ASN A 65 1.313 7.130 6.941 1.00 0.00 O ATOM 938 ND2 ASN A 65 -0.360 8.441 7.667 1.00 0.00 N ATOM 0 H ASN A 65 0.301 5.640 4.728 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.052 7.111 5.597 1.00 0.00 H new ATOM 0 HB2 ASN A 65 0.696 7.970 4.603 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -0.534 9.072 5.190 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -0.084 8.329 8.643 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -1.167 9.017 7.428 1.00 0.00 H new ATOM 945 N PHE A 66 -1.770 6.453 2.591 1.00 0.00 N ATOM 946 CA PHE A 66 -2.263 6.669 1.236 1.00 0.00 C ATOM 947 C PHE A 66 -3.238 5.568 0.829 1.00 0.00 C ATOM 948 O PHE A 66 -3.653 5.487 -0.328 1.00 0.00 O ATOM 949 CB PHE A 66 -1.095 6.722 0.249 1.00 0.00 C ATOM 950 CG PHE A 66 -0.205 7.918 0.437 1.00 0.00 C ATOM 951 CD1 PHE A 66 0.522 8.079 1.605 1.00 0.00 C ATOM 952 CD2 PHE A 66 -0.096 8.879 -0.555 1.00 0.00 C ATOM 953 CE1 PHE A 66 1.343 9.177 1.781 1.00 0.00 C ATOM 954 CE2 PHE A 66 0.723 9.980 -0.384 1.00 0.00 C ATOM 955 CZ PHE A 66 1.442 10.129 0.785 1.00 0.00 C ATOM 0 H PHE A 66 -1.426 5.509 2.769 1.00 0.00 H new ATOM 0 HA PHE A 66 -2.791 7.622 1.216 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.499 5.815 0.355 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -1.489 6.728 -0.767 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.446 7.338 2.387 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -0.656 8.767 -1.471 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.906 9.290 2.696 1.00 0.00 H new ATOM 0 HE2 PHE A 66 0.800 10.723 -1.164 1.00 0.00 H new ATOM 0 HZ PHE A 66 2.081 10.989 0.921 1.00 0.00 H new ATOM 965 N LEU A 67 -3.600 4.723 1.788 1.00 0.00 N ATOM 966 CA LEU A 67 -4.526 3.625 1.531 1.00 0.00 C ATOM 967 C LEU A 67 -5.684 3.647 2.523 1.00 0.00 C ATOM 968 O LEU A 67 -5.618 4.315 3.554 1.00 0.00 O ATOM 969 CB LEU A 67 -3.794 2.285 1.614 1.00 0.00 C ATOM 970 CG LEU A 67 -2.430 2.221 0.924 1.00 0.00 C ATOM 971 CD1 LEU A 67 -1.685 0.959 1.330 1.00 0.00 C ATOM 972 CD2 LEU A 67 -2.594 2.282 -0.588 1.00 0.00 C ATOM 0 H LEU A 67 -3.267 4.777 2.750 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.930 3.750 0.526 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.659 2.032 2.666 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.434 1.517 1.181 1.00 0.00 H new ATOM 0 HG LEU A 67 -1.843 3.083 1.241 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.717 0.931 0.829 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.535 0.956 2.410 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.268 0.084 1.042 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.614 2.235 -1.062 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -3.200 1.440 -0.923 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.086 3.215 -0.863 1.00 0.00 H new ATOM 984 N GLU A 68 -6.743 2.910 2.204 1.00 0.00 N ATOM 985 CA GLU A 68 -7.916 2.844 3.069 1.00 0.00 C ATOM 986 C GLU A 68 -8.597 1.483 2.959 1.00 0.00 C ATOM 987 O GLU A 68 -8.771 0.952 1.863 1.00 0.00 O ATOM 988 CB GLU A 68 -8.906 3.953 2.708 1.00 0.00 C ATOM 989 CG GLU A 68 -10.074 4.064 3.674 1.00 0.00 C ATOM 990 CD GLU A 68 -9.767 4.958 4.860 1.00 0.00 C ATOM 991 OE1 GLU A 68 -8.675 4.811 5.447 1.00 0.00 O ATOM 992 OE2 GLU A 68 -10.620 5.804 5.200 1.00 0.00 O ATOM 0 H GLU A 68 -6.813 2.351 1.354 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.585 2.983 4.098 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -8.377 4.906 2.680 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -9.291 3.772 1.704 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -10.943 4.455 3.144 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -10.340 3.070 4.033 1.00 0.00 H new ATOM 999 N GLU A 69 -8.979 0.924 4.104 1.00 0.00 N ATOM 1000 CA GLU A 69 -9.639 -0.375 4.136 1.00 0.00 C ATOM 1001 C GLU A 69 -10.939 -0.345 3.338 1.00 0.00 C ATOM 1002 O GLU A 69 -11.873 0.381 3.679 1.00 0.00 O ATOM 1003 CB GLU A 69 -9.925 -0.791 5.581 1.00 0.00 C ATOM 1004 CG GLU A 69 -10.226 -2.272 5.739 1.00 0.00 C ATOM 1005 CD GLU A 69 -10.031 -2.758 7.162 1.00 0.00 C ATOM 1006 OE1 GLU A 69 -8.869 -2.990 7.556 1.00 0.00 O ATOM 1007 OE2 GLU A 69 -11.040 -2.905 7.882 1.00 0.00 O ATOM 0 H GLU A 69 -8.842 1.351 5.020 1.00 0.00 H new ATOM 0 HA GLU A 69 -8.970 -1.105 3.680 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -9.066 -0.535 6.201 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -10.771 -0.215 5.956 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -11.253 -2.465 5.431 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -9.580 -2.843 5.072 1.00 0.00 H new