USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 479 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 42 MET CE :methyl -140:sc= -0.0332 (180deg=-3.69!) USER MOD Set 1.2: A 56 HIS : no HE2:sc= -0.0309 K(o=-0.064,f=-0.69) USER MOD Set 2.1: A 20 SER OG : rot 180:sc= 0.0488 USER MOD Set 2.2: A 21 SER OG : rot 180:sc= 0.104 USER MOD Set 3.1: A 9 SER OG : rot 180:sc= 1.08 USER MOD Set 3.2: A 32 THR OG1 : rot -90:sc= 0.789 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 143:sc= 0.0794 USER MOD Single : A 22 CYS SG : rot -169:sc= 0.863 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -5:sc= 0.24 USER MOD Single : A 28 THR OG1 : rot 79:sc= 1.25 USER MOD Single : A 29 GLN : amide:sc= -0.0263 X(o=-0.026,f=-0.026) USER MOD Single : A 33 THR OG1 : rot 150:sc= -0.0258 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.321 K(o=-0.32,f=-1.5) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -166:sc=-0.00764 (180deg=-0.149) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0569) USER MOD Single : A 65 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 67 GLN : amide:sc= -0.0398 X(o=-0.04,f=-0.092) USER MOD ----------------------------------------------------------------- ATOM 96 N SER A 9 8.787 -2.245 -2.045 1.00 0.00 N ATOM 97 CA SER A 9 7.530 -2.983 -2.078 1.00 0.00 C ATOM 98 C SER A 9 6.735 -2.526 -0.838 1.00 0.00 C ATOM 99 O SER A 9 7.307 -1.976 0.109 1.00 0.00 O ATOM 100 CB SER A 9 7.853 -4.491 -2.128 1.00 0.00 C ATOM 101 OG SER A 9 6.762 -5.355 -1.887 1.00 0.00 O ATOM 0 HA SER A 9 6.915 -2.790 -2.957 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.268 -4.723 -3.109 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.631 -4.703 -1.394 1.00 0.00 H new ATOM 0 HG SER A 9 7.064 -6.286 -1.941 1.00 0.00 H new ATOM 107 N ILE A 10 5.412 -2.724 -0.829 1.00 0.00 N ATOM 108 CA ILE A 10 4.514 -2.344 0.266 1.00 0.00 C ATOM 109 C ILE A 10 4.926 -3.073 1.541 1.00 0.00 C ATOM 110 O ILE A 10 4.597 -2.608 2.625 1.00 0.00 O ATOM 111 CB ILE A 10 3.025 -2.644 -0.071 1.00 0.00 C ATOM 112 CG1 ILE A 10 2.544 -1.914 -1.322 1.00 0.00 C ATOM 113 CG2 ILE A 10 2.070 -2.317 1.082 1.00 0.00 C ATOM 114 CD1 ILE A 10 1.193 -2.450 -1.810 1.00 0.00 C ATOM 0 H ILE A 10 4.923 -3.166 -1.607 1.00 0.00 H new ATOM 0 HA ILE A 10 4.600 -1.267 0.414 1.00 0.00 H new ATOM 0 HB ILE A 10 3.002 -3.719 -0.252 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.457 -0.848 -1.110 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.285 -2.022 -2.114 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.047 -2.548 0.784 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.337 -2.912 1.955 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.146 -1.258 1.328 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.886 -1.904 -2.702 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.286 -3.510 -2.047 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.445 -2.318 -1.028 1.00 0.00 H new ATOM 126 N VAL A 11 5.651 -4.190 1.450 1.00 0.00 N ATOM 127 CA VAL A 11 6.074 -4.939 2.632 1.00 0.00 C ATOM 128 C VAL A 11 6.724 -4.037 3.686 1.00 0.00 C ATOM 129 O VAL A 11 6.334 -4.075 4.852 1.00 0.00 O ATOM 130 CB VAL A 11 6.990 -6.112 2.261 1.00 0.00 C ATOM 131 CG1 VAL A 11 6.201 -7.188 1.503 1.00 0.00 C ATOM 132 CG2 VAL A 11 8.246 -5.760 1.450 1.00 0.00 C ATOM 0 H VAL A 11 5.958 -4.596 0.566 1.00 0.00 H new ATOM 0 HA VAL A 11 5.171 -5.354 3.079 1.00 0.00 H new ATOM 0 HB VAL A 11 7.352 -6.473 3.223 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.865 -8.013 1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.391 -7.556 2.132 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.786 -6.760 0.591 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.815 -6.668 1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.953 -5.298 0.508 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.863 -5.065 2.019 1.00 0.00 H new ATOM 142 N SER A 12 7.666 -3.188 3.274 1.00 0.00 N ATOM 143 CA SER A 12 8.340 -2.287 4.198 1.00 0.00 C ATOM 144 C SER A 12 7.346 -1.246 4.729 1.00 0.00 C ATOM 145 O SER A 12 7.385 -0.879 5.909 1.00 0.00 O ATOM 146 CB SER A 12 9.522 -1.647 3.474 1.00 0.00 C ATOM 147 OG SER A 12 10.401 -1.038 4.397 1.00 0.00 O ATOM 0 H SER A 12 7.977 -3.108 2.306 1.00 0.00 H new ATOM 0 HA SER A 12 8.722 -2.830 5.063 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.056 -2.404 2.900 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.161 -0.904 2.763 1.00 0.00 H new ATOM 0 HG SER A 12 11.153 -0.635 3.915 1.00 0.00 H new ATOM 153 N PHE A 13 6.438 -0.756 3.871 1.00 0.00 N ATOM 154 CA PHE A 13 5.459 0.227 4.329 1.00 0.00 C ATOM 155 C PHE A 13 4.585 -0.400 5.410 1.00 0.00 C ATOM 156 O PHE A 13 4.320 0.205 6.443 1.00 0.00 O ATOM 157 CB PHE A 13 4.607 0.723 3.163 1.00 0.00 C ATOM 158 CG PHE A 13 3.581 1.788 3.518 1.00 0.00 C ATOM 159 CD1 PHE A 13 2.257 1.693 3.041 1.00 0.00 C ATOM 160 CD2 PHE A 13 3.975 2.931 4.241 1.00 0.00 C ATOM 161 CE1 PHE A 13 1.342 2.741 3.260 1.00 0.00 C ATOM 162 CE2 PHE A 13 3.067 3.978 4.448 1.00 0.00 C ATOM 163 CZ PHE A 13 1.756 3.885 3.963 1.00 0.00 C ATOM 0 H PHE A 13 6.365 -1.017 2.888 1.00 0.00 H new ATOM 0 HA PHE A 13 5.982 1.088 4.746 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.269 1.121 2.394 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.086 -0.129 2.726 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.943 0.810 2.504 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.978 3.000 4.636 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.330 2.666 2.890 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.380 4.862 4.984 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.061 4.695 4.130 1.00 0.00 H new ATOM 173 N PHE A 14 4.150 -1.637 5.189 1.00 0.00 N ATOM 174 CA PHE A 14 3.326 -2.390 6.111 1.00 0.00 C ATOM 175 C PHE A 14 4.081 -2.622 7.406 1.00 0.00 C ATOM 176 O PHE A 14 3.450 -2.529 8.455 1.00 0.00 O ATOM 177 CB PHE A 14 2.824 -3.660 5.427 1.00 0.00 C ATOM 178 CG PHE A 14 1.555 -3.450 4.611 1.00 0.00 C ATOM 179 CD1 PHE A 14 0.800 -4.572 4.231 1.00 0.00 C ATOM 180 CD2 PHE A 14 1.132 -2.164 4.197 1.00 0.00 C ATOM 181 CE1 PHE A 14 -0.345 -4.422 3.434 1.00 0.00 C ATOM 182 CE2 PHE A 14 -0.021 -2.007 3.414 1.00 0.00 C ATOM 183 CZ PHE A 14 -0.755 -3.142 3.030 1.00 0.00 C ATOM 0 H PHE A 14 4.371 -2.152 4.337 1.00 0.00 H new ATOM 0 HA PHE A 14 2.434 -1.829 6.390 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.607 -4.045 4.774 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.638 -4.422 6.184 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.103 -5.557 4.555 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.703 -1.295 4.487 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.910 -5.291 3.132 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.342 -1.022 3.109 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.639 -3.029 2.421 1.00 0.00 H new ATOM 193 N ALA A 15 5.398 -2.836 7.348 1.00 0.00 N ATOM 194 CA ALA A 15 6.211 -3.019 8.542 1.00 0.00 C ATOM 195 C ALA A 15 6.146 -1.731 9.376 1.00 0.00 C ATOM 196 O ALA A 15 6.075 -1.792 10.604 1.00 0.00 O ATOM 197 CB ALA A 15 7.650 -3.401 8.178 1.00 0.00 C ATOM 0 H ALA A 15 5.923 -2.886 6.475 1.00 0.00 H new ATOM 0 HA ALA A 15 5.820 -3.845 9.136 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.234 -3.531 9.089 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.647 -4.333 7.613 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.094 -2.611 7.573 1.00 0.00 H new ATOM 203 N ARG A 16 6.152 -0.557 8.725 1.00 0.00 N ATOM 204 CA ARG A 16 6.056 0.730 9.425 1.00 0.00 C ATOM 205 C ARG A 16 4.634 0.994 9.923 1.00 0.00 C ATOM 206 O ARG A 16 4.457 1.597 10.979 1.00 0.00 O ATOM 207 CB ARG A 16 6.498 1.891 8.519 1.00 0.00 C ATOM 208 CG ARG A 16 8.005 1.830 8.235 1.00 0.00 C ATOM 209 CD ARG A 16 8.585 3.161 7.734 1.00 0.00 C ATOM 210 NE ARG A 16 8.414 4.260 8.698 1.00 0.00 N ATOM 211 CZ ARG A 16 8.681 5.557 8.494 1.00 0.00 C ATOM 212 NH1 ARG A 16 9.329 5.960 7.405 1.00 0.00 N ATOM 213 NH2 ARG A 16 8.301 6.448 9.399 1.00 0.00 N ATOM 0 H ARG A 16 6.223 -0.475 7.711 1.00 0.00 H new ATOM 0 HA ARG A 16 6.725 0.671 10.284 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.946 1.853 7.580 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.253 2.841 8.995 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.527 1.534 9.145 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.196 1.056 7.492 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.646 3.032 7.522 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.103 3.431 6.794 1.00 0.00 H new ATOM 0 HE ARG A 16 8.054 4.008 9.618 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.631 5.278 6.709 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.524 6.951 7.265 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.811 6.143 10.240 1.00 0.00 H new ATOM 0 HH22 ARG A 16 8.499 7.438 9.254 1.00 0.00 H new ATOM 227 N LEU A 17 3.612 0.590 9.166 1.00 0.00 N ATOM 228 CA LEU A 17 2.209 0.783 9.545 1.00 0.00 C ATOM 229 C LEU A 17 1.825 -0.121 10.716 1.00 0.00 C ATOM 230 O LEU A 17 1.084 0.298 11.605 1.00 0.00 O ATOM 231 CB LEU A 17 1.238 0.458 8.390 1.00 0.00 C ATOM 232 CG LEU A 17 1.195 1.431 7.199 1.00 0.00 C ATOM 233 CD1 LEU A 17 0.040 1.029 6.268 1.00 0.00 C ATOM 234 CD2 LEU A 17 0.989 2.883 7.637 1.00 0.00 C ATOM 0 H LEU A 17 3.733 0.118 8.270 1.00 0.00 H new ATOM 0 HA LEU A 17 2.123 1.835 9.816 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.491 -0.531 8.007 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.232 0.391 8.805 1.00 0.00 H new ATOM 0 HG LEU A 17 2.157 1.370 6.690 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.001 1.713 5.420 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.200 0.013 5.907 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.902 1.076 6.815 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.966 3.528 6.759 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.046 2.970 8.176 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.808 3.186 8.289 1.00 0.00 H new ATOM 246 N GLY A 18 2.282 -1.369 10.696 1.00 0.00 N ATOM 247 CA GLY A 18 2.015 -2.389 11.689 1.00 0.00 C ATOM 248 C GLY A 18 1.187 -3.529 11.090 1.00 0.00 C ATOM 249 O GLY A 18 0.717 -4.390 11.837 1.00 0.00 O ATOM 0 H GLY A 18 2.881 -1.708 9.943 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.956 -2.781 12.076 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.482 -1.951 12.533 1.00 0.00 H new ATOM 253 N CYS A 19 0.920 -3.522 9.776 1.00 0.00 N ATOM 254 CA CYS A 19 0.147 -4.580 9.136 1.00 0.00 C ATOM 255 C CYS A 19 0.958 -5.875 9.204 1.00 0.00 C ATOM 256 O CYS A 19 2.161 -5.837 8.950 1.00 0.00 O ATOM 257 CB CYS A 19 -0.145 -4.242 7.670 1.00 0.00 C ATOM 258 SG CYS A 19 -0.824 -2.574 7.442 1.00 0.00 S ATOM 0 H CYS A 19 1.232 -2.789 9.139 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.806 -4.689 9.654 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.775 -4.335 7.092 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.848 -4.972 7.269 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.349 -2.058 6.347 1.00 0.00 H new ATOM 264 N SER A 20 0.300 -7.008 9.447 1.00 0.00 N ATOM 265 CA SER A 20 0.949 -8.308 9.560 1.00 0.00 C ATOM 266 C SER A 20 0.446 -9.282 8.497 1.00 0.00 C ATOM 267 O SER A 20 1.045 -9.370 7.424 1.00 0.00 O ATOM 268 CB SER A 20 0.820 -8.793 11.010 1.00 0.00 C ATOM 269 OG SER A 20 -0.510 -8.795 11.510 1.00 0.00 O ATOM 0 H SER A 20 -0.712 -7.046 9.572 1.00 0.00 H new ATOM 0 HA SER A 20 2.015 -8.231 9.347 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.224 -9.803 11.080 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.435 -8.159 11.649 1.00 0.00 H new ATOM 0 HG SER A 20 -0.511 -9.117 12.436 1.00 0.00 H new ATOM 275 N SER A 21 -0.688 -9.938 8.735 1.00 0.00 N ATOM 276 CA SER A 21 -1.299 -10.915 7.835 1.00 0.00 C ATOM 277 C SER A 21 -1.582 -10.345 6.442 1.00 0.00 C ATOM 278 O SER A 21 -1.575 -11.075 5.455 1.00 0.00 O ATOM 279 CB SER A 21 -2.603 -11.442 8.459 1.00 0.00 C ATOM 280 OG SER A 21 -2.604 -11.308 9.874 1.00 0.00 O ATOM 0 H SER A 21 -1.226 -9.799 9.590 1.00 0.00 H new ATOM 0 HA SER A 21 -0.584 -11.727 7.705 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.451 -10.898 8.042 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.735 -12.491 8.193 1.00 0.00 H new ATOM 0 HG SER A 21 -3.448 -11.651 10.235 1.00 0.00 H new ATOM 286 N CYS A 22 -1.805 -9.031 6.338 1.00 0.00 N ATOM 287 CA CYS A 22 -2.092 -8.410 5.059 1.00 0.00 C ATOM 288 C CYS A 22 -0.867 -8.351 4.153 1.00 0.00 C ATOM 289 O CYS A 22 -1.044 -8.295 2.937 1.00 0.00 O ATOM 290 CB CYS A 22 -2.691 -7.016 5.250 1.00 0.00 C ATOM 291 SG CYS A 22 -4.107 -7.082 6.385 1.00 0.00 S ATOM 0 H CYS A 22 -1.790 -8.385 7.128 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.828 -9.041 4.561 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.933 -6.339 5.644 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.008 -6.615 4.287 1.00 0.00 H new ATOM 0 HG CYS A 22 -4.736 -5.945 6.361 1.00 0.00 H new ATOM 297 N LEU A 23 0.354 -8.293 4.705 1.00 0.00 N ATOM 298 CA LEU A 23 1.551 -8.257 3.874 1.00 0.00 C ATOM 299 C LEU A 23 1.660 -9.624 3.209 1.00 0.00 C ATOM 300 O LEU A 23 1.910 -9.686 2.015 1.00 0.00 O ATOM 301 CB LEU A 23 2.799 -7.795 4.664 1.00 0.00 C ATOM 302 CG LEU A 23 3.652 -8.865 5.377 1.00 0.00 C ATOM 303 CD1 LEU A 23 4.714 -9.473 4.451 1.00 0.00 C ATOM 304 CD2 LEU A 23 4.362 -8.231 6.579 1.00 0.00 C ATOM 0 H LEU A 23 0.531 -8.271 5.709 1.00 0.00 H new ATOM 0 HA LEU A 23 1.482 -7.501 3.092 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.449 -7.258 3.974 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.470 -7.078 5.416 1.00 0.00 H new ATOM 0 HG LEU A 23 2.977 -9.661 5.692 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.289 -10.220 4.998 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.226 -9.944 3.597 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.383 -8.687 4.099 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.965 -8.985 7.084 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.006 -7.421 6.236 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.620 -7.835 7.273 1.00 0.00 H new ATOM 316 N ASP A 24 1.389 -10.692 3.963 1.00 0.00 N ATOM 317 CA ASP A 24 1.421 -12.085 3.525 1.00 0.00 C ATOM 318 C ASP A 24 0.423 -12.269 2.377 1.00 0.00 C ATOM 319 O ASP A 24 0.755 -12.845 1.339 1.00 0.00 O ATOM 320 CB ASP A 24 1.117 -12.951 4.752 1.00 0.00 C ATOM 321 CG ASP A 24 1.176 -14.461 4.548 1.00 0.00 C ATOM 322 OD1 ASP A 24 1.728 -15.131 5.448 1.00 0.00 O ATOM 323 OD2 ASP A 24 0.579 -15.000 3.592 1.00 0.00 O ATOM 0 H ASP A 24 1.128 -10.601 4.945 1.00 0.00 H new ATOM 0 HA ASP A 24 2.393 -12.384 3.133 1.00 0.00 H new ATOM 0 HB2 ASP A 24 1.821 -12.685 5.541 1.00 0.00 H new ATOM 0 HB3 ASP A 24 0.121 -12.694 5.113 1.00 0.00 H new ATOM 328 N TYR A 25 -0.787 -11.710 2.517 1.00 0.00 N ATOM 329 CA TYR A 25 -1.805 -11.795 1.476 1.00 0.00 C ATOM 330 C TYR A 25 -1.247 -11.150 0.197 1.00 0.00 C ATOM 331 O TYR A 25 -1.293 -11.754 -0.878 1.00 0.00 O ATOM 332 CB TYR A 25 -3.108 -11.102 1.910 1.00 0.00 C ATOM 333 CG TYR A 25 -3.805 -11.589 3.176 1.00 0.00 C ATOM 334 CD1 TYR A 25 -4.700 -10.715 3.825 1.00 0.00 C ATOM 335 CD2 TYR A 25 -3.612 -12.888 3.695 1.00 0.00 C ATOM 336 CE1 TYR A 25 -5.373 -11.112 4.992 1.00 0.00 C ATOM 337 CE2 TYR A 25 -4.295 -13.298 4.857 1.00 0.00 C ATOM 338 CZ TYR A 25 -5.164 -12.404 5.519 1.00 0.00 C ATOM 339 OH TYR A 25 -5.845 -12.781 6.635 1.00 0.00 O ATOM 0 H TYR A 25 -1.080 -11.194 3.347 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.046 -12.842 1.291 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.893 -10.041 2.038 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.818 -11.186 1.087 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.870 -9.728 3.420 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.938 -13.570 3.199 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.049 -10.430 5.485 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.154 -14.297 5.242 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.596 -13.698 6.876 1.00 0.00 H new ATOM 349 N PHE A 26 -0.727 -9.920 0.296 1.00 0.00 N ATOM 350 CA PHE A 26 -0.142 -9.174 -0.810 1.00 0.00 C ATOM 351 C PHE A 26 1.034 -9.897 -1.482 1.00 0.00 C ATOM 352 O PHE A 26 1.050 -9.984 -2.714 1.00 0.00 O ATOM 353 CB PHE A 26 0.318 -7.806 -0.290 1.00 0.00 C ATOM 354 CG PHE A 26 -0.601 -6.659 -0.647 1.00 0.00 C ATOM 355 CD1 PHE A 26 -0.424 -5.952 -1.849 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.625 -6.280 0.235 1.00 0.00 C ATOM 357 CE1 PHE A 26 -1.225 -4.841 -2.155 1.00 0.00 C ATOM 358 CE2 PHE A 26 -2.449 -5.192 -0.077 1.00 0.00 C ATOM 359 CZ PHE A 26 -2.242 -4.460 -1.261 1.00 0.00 C ATOM 0 H PHE A 26 -0.704 -9.407 1.177 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.911 -9.068 -1.575 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.411 -7.856 0.795 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.312 -7.596 -0.686 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.338 -6.268 -2.546 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.777 -6.827 1.154 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.062 -4.285 -3.066 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.248 -4.913 0.594 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.864 -3.606 -1.483 1.00 0.00 H new ATOM 369 N THR A 27 2.020 -10.374 -0.718 1.00 0.00 N ATOM 370 CA THR A 27 3.189 -11.063 -1.255 1.00 0.00 C ATOM 371 C THR A 27 2.745 -12.321 -1.998 1.00 0.00 C ATOM 372 O THR A 27 3.257 -12.614 -3.084 1.00 0.00 O ATOM 373 CB THR A 27 4.214 -11.360 -0.141 1.00 0.00 C ATOM 374 OG1 THR A 27 3.630 -12.113 0.892 1.00 0.00 O ATOM 375 CG2 THR A 27 4.802 -10.086 0.478 1.00 0.00 C ATOM 0 H THR A 27 2.026 -10.291 0.299 1.00 0.00 H new ATOM 0 HA THR A 27 3.696 -10.417 -1.971 1.00 0.00 H new ATOM 0 HB THR A 27 5.016 -11.921 -0.621 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.672 -12.224 0.715 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.517 -10.356 1.256 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.308 -9.506 -0.294 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.000 -9.489 0.913 1.00 0.00 H new ATOM 383 N THR A 28 1.757 -13.043 -1.466 1.00 0.00 N ATOM 384 CA THR A 28 1.241 -14.250 -2.094 1.00 0.00 C ATOM 385 C THR A 28 0.563 -13.895 -3.428 1.00 0.00 C ATOM 386 O THR A 28 0.700 -14.646 -4.394 1.00 0.00 O ATOM 387 CB THR A 28 0.299 -14.978 -1.124 1.00 0.00 C ATOM 388 OG1 THR A 28 0.928 -15.188 0.124 1.00 0.00 O ATOM 389 CG2 THR A 28 -0.065 -16.370 -1.637 1.00 0.00 C ATOM 0 H THR A 28 1.296 -12.804 -0.588 1.00 0.00 H new ATOM 0 HA THR A 28 2.058 -14.934 -2.323 1.00 0.00 H new ATOM 0 HB THR A 28 -0.585 -14.347 -1.033 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.909 -14.357 0.644 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.733 -16.857 -0.926 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.564 -16.283 -2.602 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.841 -16.965 -1.749 1.00 0.00 H new ATOM 397 N GLN A 29 -0.130 -12.752 -3.521 1.00 0.00 N ATOM 398 CA GLN A 29 -0.802 -12.340 -4.754 1.00 0.00 C ATOM 399 C GLN A 29 0.175 -11.814 -5.816 1.00 0.00 C ATOM 400 O GLN A 29 -0.182 -11.779 -6.996 1.00 0.00 O ATOM 401 CB GLN A 29 -1.856 -11.277 -4.438 1.00 0.00 C ATOM 402 CG GLN A 29 -3.035 -11.817 -3.629 1.00 0.00 C ATOM 403 CD GLN A 29 -3.940 -12.706 -4.476 1.00 0.00 C ATOM 404 OE1 GLN A 29 -4.718 -12.222 -5.293 1.00 0.00 O ATOM 405 NE2 GLN A 29 -3.850 -14.015 -4.321 1.00 0.00 N ATOM 0 H GLN A 29 -0.238 -12.094 -2.749 1.00 0.00 H new ATOM 0 HA GLN A 29 -1.278 -13.226 -5.173 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -1.387 -10.463 -3.885 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.228 -10.855 -5.372 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.662 -12.385 -2.776 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.614 -10.984 -3.229 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.199 -14.404 -3.639 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.431 -14.636 -4.884 1.00 0.00 H new ATOM 414 N GLY A 30 1.393 -11.429 -5.431 1.00 0.00 N ATOM 415 CA GLY A 30 2.416 -10.927 -6.344 1.00 0.00 C ATOM 416 C GLY A 30 2.069 -9.567 -6.937 1.00 0.00 C ATOM 417 O GLY A 30 2.373 -9.292 -8.100 1.00 0.00 O ATOM 0 H GLY A 30 1.699 -11.459 -4.459 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.365 -10.854 -5.813 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.557 -11.644 -7.152 1.00 0.00 H new ATOM 421 N LEU A 31 1.462 -8.698 -6.129 1.00 0.00 N ATOM 422 CA LEU A 31 1.040 -7.363 -6.541 1.00 0.00 C ATOM 423 C LEU A 31 1.375 -6.264 -5.533 1.00 0.00 C ATOM 424 O LEU A 31 0.705 -5.231 -5.538 1.00 0.00 O ATOM 425 CB LEU A 31 -0.459 -7.424 -6.884 1.00 0.00 C ATOM 426 CG LEU A 31 -1.331 -8.206 -5.892 1.00 0.00 C ATOM 427 CD1 LEU A 31 -1.315 -7.644 -4.471 1.00 0.00 C ATOM 428 CD2 LEU A 31 -2.749 -8.296 -6.424 1.00 0.00 C ATOM 0 H LEU A 31 1.247 -8.907 -5.154 1.00 0.00 H new ATOM 0 HA LEU A 31 1.611 -7.074 -7.423 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.840 -6.405 -6.952 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.570 -7.872 -7.871 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.897 -9.203 -5.810 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.955 -8.252 -3.832 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.296 -7.661 -4.085 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.682 -6.618 -4.481 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.368 -8.851 -5.719 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.155 -7.292 -6.550 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.745 -8.809 -7.386 1.00 0.00 H new ATOM 440 N THR A 32 2.331 -6.468 -4.626 1.00 0.00 N ATOM 441 CA THR A 32 2.678 -5.441 -3.644 1.00 0.00 C ATOM 442 C THR A 32 3.691 -4.483 -4.253 1.00 0.00 C ATOM 443 O THR A 32 4.803 -4.888 -4.605 1.00 0.00 O ATOM 444 CB THR A 32 3.178 -6.084 -2.326 1.00 0.00 C ATOM 445 OG1 THR A 32 4.086 -5.279 -1.619 1.00 0.00 O ATOM 446 CG2 THR A 32 3.817 -7.472 -2.419 1.00 0.00 C ATOM 0 H THR A 32 2.875 -7.328 -4.551 1.00 0.00 H new ATOM 0 HA THR A 32 1.790 -4.865 -3.383 1.00 0.00 H new ATOM 0 HB THR A 32 2.227 -6.189 -1.803 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.000 -5.487 -1.906 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.120 -7.800 -1.425 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.095 -8.178 -2.830 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.691 -7.427 -3.069 1.00 0.00 H new ATOM 454 N THR A 33 3.324 -3.202 -4.344 1.00 0.00 N ATOM 455 CA THR A 33 4.203 -2.188 -4.873 1.00 0.00 C ATOM 456 C THR A 33 3.758 -0.847 -4.299 1.00 0.00 C ATOM 457 O THR A 33 2.571 -0.607 -4.091 1.00 0.00 O ATOM 458 CB THR A 33 4.122 -2.298 -6.407 1.00 0.00 C ATOM 459 OG1 THR A 33 4.366 -1.084 -7.082 1.00 0.00 O ATOM 460 CG2 THR A 33 2.802 -2.938 -6.931 1.00 0.00 C ATOM 0 H THR A 33 2.411 -2.853 -4.051 1.00 0.00 H new ATOM 0 HA THR A 33 5.251 -2.303 -4.595 1.00 0.00 H new ATOM 0 HB THR A 33 4.937 -2.982 -6.644 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.767 -1.271 -7.956 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.825 -2.979 -8.020 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.704 -3.948 -6.532 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.953 -2.336 -6.608 1.00 0.00 H new ATOM 468 N ILE A 34 4.707 0.050 -4.075 1.00 0.00 N ATOM 469 CA ILE A 34 4.432 1.374 -3.502 1.00 0.00 C ATOM 470 C ILE A 34 3.885 2.343 -4.548 1.00 0.00 C ATOM 471 O ILE A 34 2.817 2.939 -4.428 1.00 0.00 O ATOM 472 CB ILE A 34 5.666 1.935 -2.746 1.00 0.00 C ATOM 473 CG1 ILE A 34 6.238 0.852 -1.797 1.00 0.00 C ATOM 474 CG2 ILE A 34 5.282 3.223 -1.991 1.00 0.00 C ATOM 475 CD1 ILE A 34 6.932 1.359 -0.529 1.00 0.00 C ATOM 0 H ILE A 34 5.692 -0.113 -4.283 1.00 0.00 H new ATOM 0 HA ILE A 34 3.643 1.255 -2.759 1.00 0.00 H new ATOM 0 HB ILE A 34 6.448 2.196 -3.459 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.423 0.192 -1.500 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.950 0.247 -2.358 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.154 3.609 -1.464 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.928 3.970 -2.702 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.492 3.002 -1.273 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.290 0.510 0.054 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.776 1.992 -0.804 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.225 1.936 0.067 1.00 0.00 H new ATOM 487 N TYR A 35 4.656 2.455 -5.616 1.00 0.00 N ATOM 488 CA TYR A 35 4.460 3.325 -6.759 1.00 0.00 C ATOM 489 C TYR A 35 3.155 3.073 -7.503 1.00 0.00 C ATOM 490 O TYR A 35 2.708 3.909 -8.293 1.00 0.00 O ATOM 491 CB TYR A 35 5.713 3.163 -7.613 1.00 0.00 C ATOM 492 CG TYR A 35 6.984 3.279 -6.781 1.00 0.00 C ATOM 493 CD1 TYR A 35 7.731 2.132 -6.444 1.00 0.00 C ATOM 494 CD2 TYR A 35 7.326 4.519 -6.212 1.00 0.00 C ATOM 495 CE1 TYR A 35 8.846 2.239 -5.595 1.00 0.00 C ATOM 496 CE2 TYR A 35 8.464 4.638 -5.399 1.00 0.00 C ATOM 497 CZ TYR A 35 9.235 3.499 -5.086 1.00 0.00 C ATOM 498 OH TYR A 35 10.321 3.642 -4.281 1.00 0.00 O ATOM 0 H TYR A 35 5.503 1.894 -5.712 1.00 0.00 H new ATOM 0 HA TYR A 35 4.341 4.363 -6.449 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.691 2.193 -8.110 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.720 3.922 -8.395 1.00 0.00 H new ATOM 0 HD1 TYR A 35 7.446 1.168 -6.839 1.00 0.00 H new ATOM 0 HD2 TYR A 35 6.709 5.385 -6.402 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.408 1.355 -5.331 1.00 0.00 H new ATOM 0 HE2 TYR A 35 8.750 5.605 -5.012 1.00 0.00 H new ATOM 0 HH TYR A 35 10.425 4.585 -4.036 1.00 0.00 H new ATOM 508 N GLN A 36 2.550 1.915 -7.253 1.00 0.00 N ATOM 509 CA GLN A 36 1.280 1.525 -7.835 1.00 0.00 C ATOM 510 C GLN A 36 0.140 1.980 -6.927 1.00 0.00 C ATOM 511 O GLN A 36 -0.779 2.634 -7.428 1.00 0.00 O ATOM 512 CB GLN A 36 1.241 0.019 -8.079 1.00 0.00 C ATOM 513 CG GLN A 36 2.014 -0.306 -9.369 1.00 0.00 C ATOM 514 CD GLN A 36 1.556 -1.593 -10.073 1.00 0.00 C ATOM 515 OE1 GLN A 36 0.975 -2.497 -9.481 1.00 0.00 O ATOM 516 NE2 GLN A 36 1.776 -1.728 -11.365 1.00 0.00 N ATOM 0 H GLN A 36 2.941 1.211 -6.627 1.00 0.00 H new ATOM 0 HA GLN A 36 1.160 2.011 -8.803 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.682 -0.510 -7.234 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.209 -0.321 -8.164 1.00 0.00 H new ATOM 0 HG2 GLN A 36 1.910 0.530 -10.061 1.00 0.00 H new ATOM 0 HG3 GLN A 36 3.074 -0.393 -9.131 1.00 0.00 H new ATOM 0 HE21 GLN A 36 2.257 -0.991 -11.880 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.465 -2.570 -11.850 1.00 0.00 H new ATOM 525 N ILE A 37 0.189 1.681 -5.619 1.00 0.00 N ATOM 526 CA ILE A 37 -0.866 2.090 -4.686 1.00 0.00 C ATOM 527 C ILE A 37 -1.010 3.609 -4.630 1.00 0.00 C ATOM 528 O ILE A 37 -2.104 4.110 -4.368 1.00 0.00 O ATOM 529 CB ILE A 37 -0.669 1.523 -3.271 1.00 0.00 C ATOM 530 CG1 ILE A 37 0.643 1.940 -2.592 1.00 0.00 C ATOM 531 CG2 ILE A 37 -0.833 0.000 -3.286 1.00 0.00 C ATOM 532 CD1 ILE A 37 0.642 1.706 -1.085 1.00 0.00 C ATOM 0 H ILE A 37 0.950 1.157 -5.186 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.789 1.665 -5.080 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.450 1.969 -2.656 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.468 1.385 -3.039 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.826 2.996 -2.789 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.691 -0.391 -2.279 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.833 -0.255 -3.637 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.091 -0.439 -3.953 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.598 2.022 -0.667 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -0.162 2.283 -0.628 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.489 0.646 -0.881 1.00 0.00 H new ATOM 544 N GLU A 38 0.067 4.339 -4.926 1.00 0.00 N ATOM 545 CA GLU A 38 0.076 5.791 -4.937 1.00 0.00 C ATOM 546 C GLU A 38 -0.983 6.325 -5.909 1.00 0.00 C ATOM 547 O GLU A 38 -1.531 7.398 -5.670 1.00 0.00 O ATOM 548 CB GLU A 38 1.485 6.279 -5.297 1.00 0.00 C ATOM 549 CG GLU A 38 2.358 6.369 -4.037 1.00 0.00 C ATOM 550 CD GLU A 38 3.734 6.949 -4.354 1.00 0.00 C ATOM 551 OE1 GLU A 38 3.851 8.196 -4.478 1.00 0.00 O ATOM 552 OE2 GLU A 38 4.709 6.184 -4.498 1.00 0.00 O ATOM 0 H GLU A 38 0.968 3.926 -5.167 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.179 6.174 -3.949 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.941 5.597 -6.015 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.427 7.256 -5.778 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.862 6.991 -3.292 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.471 5.377 -3.599 1.00 0.00 H new ATOM 559 N HIS A 39 -1.325 5.570 -6.961 1.00 0.00 N ATOM 560 CA HIS A 39 -2.325 5.948 -7.953 1.00 0.00 C ATOM 561 C HIS A 39 -3.559 5.025 -7.944 1.00 0.00 C ATOM 562 O HIS A 39 -4.614 5.451 -8.410 1.00 0.00 O ATOM 563 CB HIS A 39 -1.630 5.993 -9.318 1.00 0.00 C ATOM 564 CG HIS A 39 -2.505 6.466 -10.447 1.00 0.00 C ATOM 565 ND1 HIS A 39 -2.709 7.773 -10.830 1.00 0.00 N ATOM 566 CD2 HIS A 39 -3.190 5.662 -11.314 1.00 0.00 C ATOM 567 CE1 HIS A 39 -3.509 7.754 -11.910 1.00 0.00 C ATOM 568 NE2 HIS A 39 -3.805 6.491 -12.257 1.00 0.00 N ATOM 0 H HIS A 39 -0.902 4.660 -7.145 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.727 6.932 -7.710 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.762 6.649 -9.248 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.259 4.996 -9.556 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.246 4.584 -11.277 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.865 8.633 -12.427 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.369 6.194 -13.054 1.00 0.00 H new ATOM 576 N TYR A 40 -3.468 3.788 -7.437 1.00 0.00 N ATOM 577 CA TYR A 40 -4.603 2.865 -7.387 1.00 0.00 C ATOM 578 C TYR A 40 -5.563 3.325 -6.282 1.00 0.00 C ATOM 579 O TYR A 40 -5.254 3.183 -5.098 1.00 0.00 O ATOM 580 CB TYR A 40 -4.143 1.401 -7.188 1.00 0.00 C ATOM 581 CG TYR A 40 -3.529 0.697 -8.398 1.00 0.00 C ATOM 582 CD1 TYR A 40 -2.464 -0.230 -8.251 1.00 0.00 C ATOM 583 CD2 TYR A 40 -4.091 0.896 -9.681 1.00 0.00 C ATOM 584 CE1 TYR A 40 -2.010 -0.945 -9.373 1.00 0.00 C ATOM 585 CE2 TYR A 40 -3.586 0.225 -10.806 1.00 0.00 C ATOM 586 CZ TYR A 40 -2.539 -0.704 -10.657 1.00 0.00 C ATOM 587 OH TYR A 40 -2.051 -1.356 -11.743 1.00 0.00 O ATOM 0 H TYR A 40 -2.606 3.402 -7.051 1.00 0.00 H new ATOM 0 HA TYR A 40 -5.127 2.883 -8.342 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -3.413 1.382 -6.379 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -5.002 0.818 -6.856 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -2.006 -0.385 -7.285 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.922 1.575 -9.797 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -1.241 -1.693 -9.249 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -4.000 0.421 -11.784 1.00 0.00 H new ATOM 0 HH TYR A 40 -2.536 -1.066 -12.544 1.00 0.00 H new ATOM 597 N SER A 41 -6.701 3.907 -6.668 1.00 0.00 N ATOM 598 CA SER A 41 -7.745 4.424 -5.784 1.00 0.00 C ATOM 599 C SER A 41 -8.541 3.309 -5.072 1.00 0.00 C ATOM 600 O SER A 41 -8.330 2.123 -5.337 1.00 0.00 O ATOM 601 CB SER A 41 -8.626 5.376 -6.605 1.00 0.00 C ATOM 602 OG SER A 41 -7.799 6.294 -7.311 1.00 0.00 O ATOM 0 H SER A 41 -6.929 4.036 -7.654 1.00 0.00 H new ATOM 0 HA SER A 41 -7.290 4.976 -4.962 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.239 4.809 -7.305 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.309 5.915 -5.948 1.00 0.00 H new ATOM 0 HG SER A 41 -8.360 6.902 -7.837 1.00 0.00 H new ATOM 608 N MET A 42 -9.480 3.668 -4.179 1.00 0.00 N ATOM 609 CA MET A 42 -10.297 2.707 -3.421 1.00 0.00 C ATOM 610 C MET A 42 -11.048 1.736 -4.330 1.00 0.00 C ATOM 611 O MET A 42 -11.238 0.582 -3.951 1.00 0.00 O ATOM 612 CB MET A 42 -11.328 3.406 -2.523 1.00 0.00 C ATOM 613 CG MET A 42 -10.725 4.275 -1.420 1.00 0.00 C ATOM 614 SD MET A 42 -9.977 3.373 -0.037 1.00 0.00 S ATOM 615 CE MET A 42 -10.150 4.655 1.237 1.00 0.00 C ATOM 0 H MET A 42 -9.694 4.641 -3.962 1.00 0.00 H new ATOM 0 HA MET A 42 -9.586 2.154 -2.807 1.00 0.00 H new ATOM 0 HB2 MET A 42 -11.971 4.027 -3.146 1.00 0.00 H new ATOM 0 HB3 MET A 42 -11.964 2.649 -2.064 1.00 0.00 H new ATOM 0 HG2 MET A 42 -9.966 4.920 -1.863 1.00 0.00 H new ATOM 0 HG3 MET A 42 -11.506 4.926 -1.027 1.00 0.00 H new ATOM 0 HE1 MET A 42 -9.253 4.677 1.856 1.00 0.00 H new ATOM 0 HE2 MET A 42 -10.286 5.626 0.760 1.00 0.00 H new ATOM 0 HE3 MET A 42 -11.016 4.433 1.861 1.00 0.00 H new ATOM 625 N ASP A 43 -11.467 2.187 -5.516 1.00 0.00 N ATOM 626 CA ASP A 43 -12.190 1.376 -6.496 1.00 0.00 C ATOM 627 C ASP A 43 -11.335 0.184 -6.911 1.00 0.00 C ATOM 628 O ASP A 43 -11.808 -0.954 -6.962 1.00 0.00 O ATOM 629 CB ASP A 43 -12.526 2.220 -7.734 1.00 0.00 C ATOM 630 CG ASP A 43 -13.869 2.914 -7.575 1.00 0.00 C ATOM 631 OD1 ASP A 43 -14.883 2.351 -8.059 1.00 0.00 O ATOM 632 OD2 ASP A 43 -13.907 4.017 -6.982 1.00 0.00 O ATOM 0 H ASP A 43 -11.309 3.146 -5.827 1.00 0.00 H new ATOM 0 HA ASP A 43 -13.115 1.020 -6.044 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.745 2.964 -7.894 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.545 1.583 -8.618 1.00 0.00 H new ATOM 637 N ASP A 44 -10.062 0.449 -7.214 1.00 0.00 N ATOM 638 CA ASP A 44 -9.115 -0.580 -7.614 1.00 0.00 C ATOM 639 C ASP A 44 -8.912 -1.526 -6.446 1.00 0.00 C ATOM 640 O ASP A 44 -8.885 -2.737 -6.645 1.00 0.00 O ATOM 641 CB ASP A 44 -7.767 0.017 -8.039 1.00 0.00 C ATOM 642 CG ASP A 44 -7.818 0.466 -9.489 1.00 0.00 C ATOM 643 OD1 ASP A 44 -8.136 1.646 -9.753 1.00 0.00 O ATOM 644 OD2 ASP A 44 -7.625 -0.382 -10.388 1.00 0.00 O ATOM 0 H ASP A 44 -9.663 1.388 -7.187 1.00 0.00 H new ATOM 0 HA ASP A 44 -9.520 -1.110 -8.476 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -7.519 0.863 -7.398 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -6.977 -0.723 -7.909 1.00 0.00 H new ATOM 649 N LEU A 45 -8.805 -0.994 -5.225 1.00 0.00 N ATOM 650 CA LEU A 45 -8.604 -1.813 -4.037 1.00 0.00 C ATOM 651 C LEU A 45 -9.795 -2.752 -3.848 1.00 0.00 C ATOM 652 O LEU A 45 -9.609 -3.934 -3.558 1.00 0.00 O ATOM 653 CB LEU A 45 -8.384 -0.968 -2.773 1.00 0.00 C ATOM 654 CG LEU A 45 -7.275 0.104 -2.795 1.00 0.00 C ATOM 655 CD1 LEU A 45 -6.767 0.265 -1.358 1.00 0.00 C ATOM 656 CD2 LEU A 45 -6.111 -0.183 -3.754 1.00 0.00 C ATOM 0 H LEU A 45 -8.855 0.007 -5.038 1.00 0.00 H new ATOM 0 HA LEU A 45 -7.696 -2.397 -4.191 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -9.324 -0.469 -2.539 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -8.171 -1.650 -1.950 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.714 1.024 -3.182 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.979 1.018 -1.333 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.589 0.579 -0.715 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.371 -0.687 -1.003 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -5.384 0.627 -3.697 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.631 -1.121 -3.474 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -6.490 -0.260 -4.773 1.00 0.00 H new ATOM 668 N ALA A 46 -11.018 -2.241 -4.008 1.00 0.00 N ATOM 669 CA ALA A 46 -12.235 -3.028 -3.876 1.00 0.00 C ATOM 670 C ALA A 46 -12.203 -4.152 -4.914 1.00 0.00 C ATOM 671 O ALA A 46 -12.506 -5.310 -4.602 1.00 0.00 O ATOM 672 CB ALA A 46 -13.464 -2.132 -4.067 1.00 0.00 C ATOM 0 H ALA A 46 -11.187 -1.261 -4.235 1.00 0.00 H new ATOM 0 HA ALA A 46 -12.297 -3.464 -2.879 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -14.370 -2.730 -3.966 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -13.462 -1.346 -3.312 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.435 -1.681 -5.059 1.00 0.00 H new ATOM 678 N SER A 47 -11.799 -3.827 -6.144 1.00 0.00 N ATOM 679 CA SER A 47 -11.709 -4.801 -7.210 1.00 0.00 C ATOM 680 C SER A 47 -10.652 -5.854 -6.885 1.00 0.00 C ATOM 681 O SER A 47 -10.878 -7.046 -7.115 1.00 0.00 O ATOM 682 CB SER A 47 -11.439 -4.095 -8.540 1.00 0.00 C ATOM 683 OG SER A 47 -11.571 -5.031 -9.587 1.00 0.00 O ATOM 0 H SER A 47 -11.528 -2.883 -6.418 1.00 0.00 H new ATOM 0 HA SER A 47 -12.660 -5.326 -7.305 1.00 0.00 H new ATOM 0 HB2 SER A 47 -12.140 -3.272 -8.679 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.437 -3.665 -8.542 1.00 0.00 H new ATOM 0 HG SER A 47 -11.401 -4.588 -10.445 1.00 0.00 H new ATOM 689 N LEU A 48 -9.532 -5.458 -6.280 1.00 0.00 N ATOM 690 CA LEU A 48 -8.419 -6.318 -5.889 1.00 0.00 C ATOM 691 C LEU A 48 -8.751 -7.156 -4.646 1.00 0.00 C ATOM 692 O LEU A 48 -7.841 -7.633 -3.963 1.00 0.00 O ATOM 693 CB LEU A 48 -7.158 -5.453 -5.712 1.00 0.00 C ATOM 694 CG LEU A 48 -6.609 -4.911 -7.047 1.00 0.00 C ATOM 695 CD1 LEU A 48 -5.625 -3.772 -6.789 1.00 0.00 C ATOM 696 CD2 LEU A 48 -5.914 -6.006 -7.868 1.00 0.00 C ATOM 0 H LEU A 48 -9.370 -4.480 -6.038 1.00 0.00 H new ATOM 0 HA LEU A 48 -8.227 -7.045 -6.678 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.388 -4.616 -5.053 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.385 -6.043 -5.220 1.00 0.00 H new ATOM 0 HG LEU A 48 -7.460 -4.545 -7.621 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.244 -3.398 -7.739 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.132 -2.966 -6.259 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.795 -4.138 -6.185 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -5.542 -5.581 -8.800 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.080 -6.414 -7.297 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.626 -6.801 -8.090 1.00 0.00 H new ATOM 708 N LYS A 49 -10.042 -7.352 -4.339 1.00 0.00 N ATOM 709 CA LYS A 49 -10.563 -8.125 -3.222 1.00 0.00 C ATOM 710 C LYS A 49 -10.238 -7.521 -1.858 1.00 0.00 C ATOM 711 O LYS A 49 -10.457 -8.190 -0.846 1.00 0.00 O ATOM 712 CB LYS A 49 -10.042 -9.577 -3.349 1.00 0.00 C ATOM 713 CG LYS A 49 -11.168 -10.601 -3.303 1.00 0.00 C ATOM 714 CD LYS A 49 -11.888 -10.734 -4.649 1.00 0.00 C ATOM 715 CE LYS A 49 -12.926 -11.860 -4.580 1.00 0.00 C ATOM 716 NZ LYS A 49 -12.291 -13.196 -4.524 1.00 0.00 N ATOM 0 H LYS A 49 -10.788 -6.947 -4.904 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.652 -8.112 -3.274 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -9.495 -9.684 -4.286 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -9.337 -9.779 -2.543 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -10.763 -11.570 -3.013 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -11.887 -10.313 -2.536 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -12.376 -9.793 -4.904 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -11.165 -10.942 -5.438 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -13.555 -11.720 -3.701 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -13.579 -11.805 -5.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -13.005 -13.928 -4.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -11.537 -13.252 -5.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -11.885 -13.348 -3.579 1.00 0.00 H new ATOM 730 N ILE A 50 -9.712 -6.301 -1.787 1.00 0.00 N ATOM 731 CA ILE A 50 -9.355 -5.711 -0.500 1.00 0.00 C ATOM 732 C ILE A 50 -10.633 -5.251 0.235 1.00 0.00 C ATOM 733 O ILE A 50 -11.372 -4.419 -0.304 1.00 0.00 O ATOM 734 CB ILE A 50 -8.307 -4.588 -0.664 1.00 0.00 C ATOM 735 CG1 ILE A 50 -7.160 -4.860 -1.669 1.00 0.00 C ATOM 736 CG2 ILE A 50 -7.667 -4.338 0.711 1.00 0.00 C ATOM 737 CD1 ILE A 50 -6.232 -6.027 -1.316 1.00 0.00 C ATOM 0 H ILE A 50 -9.525 -5.708 -2.595 1.00 0.00 H new ATOM 0 HA ILE A 50 -8.876 -6.466 0.123 1.00 0.00 H new ATOM 0 HB ILE A 50 -8.857 -3.738 -1.068 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -7.598 -5.051 -2.649 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -6.558 -3.956 -1.759 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.921 -3.548 0.627 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -8.437 -4.036 1.421 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -7.189 -5.253 1.062 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -5.466 -6.129 -2.085 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -5.757 -5.836 -0.354 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -6.812 -6.948 -1.257 1.00 0.00 H new ATOM 749 N PRO A 51 -10.939 -5.768 1.445 1.00 0.00 N ATOM 750 CA PRO A 51 -12.127 -5.372 2.196 1.00 0.00 C ATOM 751 C PRO A 51 -11.959 -3.944 2.711 1.00 0.00 C ATOM 752 O PRO A 51 -10.862 -3.569 3.123 1.00 0.00 O ATOM 753 CB PRO A 51 -12.246 -6.378 3.348 1.00 0.00 C ATOM 754 CG PRO A 51 -10.801 -6.805 3.598 1.00 0.00 C ATOM 755 CD PRO A 51 -10.171 -6.746 2.206 1.00 0.00 C ATOM 0 HA PRO A 51 -13.029 -5.381 1.584 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.689 -5.923 4.234 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.874 -7.226 3.077 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.299 -6.135 4.296 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.745 -7.807 4.023 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.123 -6.454 2.267 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -10.202 -7.723 1.724 1.00 0.00 H new ATOM 763 N GLU A 52 -13.041 -3.163 2.747 1.00 0.00 N ATOM 764 CA GLU A 52 -13.030 -1.767 3.199 1.00 0.00 C ATOM 765 C GLU A 52 -12.362 -1.576 4.565 1.00 0.00 C ATOM 766 O GLU A 52 -11.579 -0.642 4.746 1.00 0.00 O ATOM 767 CB GLU A 52 -14.452 -1.187 3.170 1.00 0.00 C ATOM 768 CG GLU A 52 -15.387 -1.788 4.230 1.00 0.00 C ATOM 769 CD GLU A 52 -16.798 -1.245 4.070 1.00 0.00 C ATOM 770 OE1 GLU A 52 -17.589 -1.872 3.335 1.00 0.00 O ATOM 771 OE2 GLU A 52 -17.103 -0.197 4.680 1.00 0.00 O ATOM 0 H GLU A 52 -13.964 -3.486 2.459 1.00 0.00 H new ATOM 0 HA GLU A 52 -12.411 -1.208 2.497 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -14.398 -0.108 3.316 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -14.882 -1.353 2.183 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -15.397 -2.874 4.140 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -15.013 -1.555 5.227 1.00 0.00 H new ATOM 778 N GLN A 53 -12.602 -2.522 5.479 1.00 0.00 N ATOM 779 CA GLN A 53 -12.103 -2.561 6.847 1.00 0.00 C ATOM 780 C GLN A 53 -10.575 -2.462 6.936 1.00 0.00 C ATOM 781 O GLN A 53 -10.043 -1.979 7.938 1.00 0.00 O ATOM 782 CB GLN A 53 -12.647 -3.857 7.470 1.00 0.00 C ATOM 783 CG GLN A 53 -12.256 -4.062 8.935 1.00 0.00 C ATOM 784 CD GLN A 53 -13.056 -5.209 9.545 1.00 0.00 C ATOM 785 OE1 GLN A 53 -12.837 -6.379 9.248 1.00 0.00 O ATOM 786 NE2 GLN A 53 -13.999 -4.898 10.413 1.00 0.00 N ATOM 0 H GLN A 53 -13.187 -3.329 5.264 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.451 -1.688 7.400 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -13.734 -3.855 7.393 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -12.287 -4.705 6.888 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -11.190 -4.276 9.007 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -12.436 -3.146 9.497 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -14.171 -3.921 10.651 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -14.556 -5.634 10.846 1.00 0.00 H new ATOM 795 N PHE A 54 -9.864 -2.875 5.889 1.00 0.00 N ATOM 796 CA PHE A 54 -8.414 -2.832 5.827 1.00 0.00 C ATOM 797 C PHE A 54 -7.950 -1.951 4.672 1.00 0.00 C ATOM 798 O PHE A 54 -7.014 -1.178 4.863 1.00 0.00 O ATOM 799 CB PHE A 54 -7.867 -4.253 5.741 1.00 0.00 C ATOM 800 CG PHE A 54 -6.498 -4.315 5.118 1.00 0.00 C ATOM 801 CD1 PHE A 54 -6.383 -4.751 3.789 1.00 0.00 C ATOM 802 CD2 PHE A 54 -5.373 -3.829 5.810 1.00 0.00 C ATOM 803 CE1 PHE A 54 -5.131 -4.751 3.159 1.00 0.00 C ATOM 804 CE2 PHE A 54 -4.126 -3.799 5.167 1.00 0.00 C ATOM 805 CZ PHE A 54 -4.009 -4.272 3.849 1.00 0.00 C ATOM 0 H PHE A 54 -10.293 -3.256 5.046 1.00 0.00 H new ATOM 0 HA PHE A 54 -8.018 -2.380 6.736 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -7.825 -4.682 6.742 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -8.554 -4.867 5.159 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -7.258 -5.086 3.252 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -5.469 -3.482 6.828 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -5.031 -5.118 2.148 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -3.259 -3.414 5.683 1.00 0.00 H new ATOM 0 HZ PHE A 54 -3.045 -4.266 3.363 1.00 0.00 H new ATOM 815 N ARG A 55 -8.594 -2.000 3.499 1.00 0.00 N ATOM 816 CA ARG A 55 -8.216 -1.183 2.346 1.00 0.00 C ATOM 817 C ARG A 55 -8.143 0.288 2.740 1.00 0.00 C ATOM 818 O ARG A 55 -7.220 0.977 2.319 1.00 0.00 O ATOM 819 CB ARG A 55 -9.136 -1.460 1.141 1.00 0.00 C ATOM 820 CG ARG A 55 -10.242 -0.432 0.889 1.00 0.00 C ATOM 821 CD ARG A 55 -11.301 -0.960 -0.080 1.00 0.00 C ATOM 822 NE ARG A 55 -12.439 -0.035 -0.122 1.00 0.00 N ATOM 823 CZ ARG A 55 -13.709 -0.338 -0.406 1.00 0.00 C ATOM 824 NH1 ARG A 55 -14.039 -1.589 -0.717 1.00 0.00 N ATOM 825 NH2 ARG A 55 -14.635 0.610 -0.340 1.00 0.00 N ATOM 0 H ARG A 55 -9.393 -2.610 3.326 1.00 0.00 H new ATOM 0 HA ARG A 55 -7.215 -1.464 2.018 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -8.518 -1.526 0.245 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -9.600 -2.436 1.281 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -10.715 -0.168 1.835 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.804 0.481 0.486 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -10.873 -1.071 -1.076 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.635 -1.949 0.235 1.00 0.00 H new ATOM 0 HE ARG A 55 -12.240 0.943 0.088 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.323 -2.315 -0.738 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -15.008 -1.822 -0.934 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.375 1.560 -0.074 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -15.607 0.389 -0.555 1.00 0.00 H new ATOM 839 N HIS A 56 -9.060 0.752 3.593 1.00 0.00 N ATOM 840 CA HIS A 56 -9.057 2.133 4.023 1.00 0.00 C ATOM 841 C HIS A 56 -7.772 2.453 4.793 1.00 0.00 C ATOM 842 O HIS A 56 -7.327 3.588 4.741 1.00 0.00 O ATOM 843 CB HIS A 56 -10.318 2.413 4.860 1.00 0.00 C ATOM 844 CG HIS A 56 -10.668 3.876 4.998 1.00 0.00 C ATOM 845 ND1 HIS A 56 -11.790 4.484 4.472 1.00 0.00 N ATOM 846 CD2 HIS A 56 -9.970 4.830 5.692 1.00 0.00 C ATOM 847 CE1 HIS A 56 -11.758 5.780 4.820 1.00 0.00 C ATOM 848 NE2 HIS A 56 -10.660 6.037 5.551 1.00 0.00 N ATOM 0 H HIS A 56 -9.808 0.185 3.993 1.00 0.00 H new ATOM 0 HA HIS A 56 -9.077 2.788 3.152 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -11.162 1.892 4.408 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -10.179 1.991 5.855 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -12.515 4.029 3.917 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -9.055 4.677 6.246 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -12.507 6.511 4.551 1.00 0.00 H new ATOM 856 N ALA A 57 -7.183 1.507 5.536 1.00 0.00 N ATOM 857 CA ALA A 57 -5.969 1.739 6.304 1.00 0.00 C ATOM 858 C ALA A 57 -4.771 1.910 5.386 1.00 0.00 C ATOM 859 O ALA A 57 -4.011 2.863 5.560 1.00 0.00 O ATOM 860 CB ALA A 57 -5.720 0.588 7.276 1.00 0.00 C ATOM 0 H ALA A 57 -7.543 0.556 5.617 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.104 2.659 6.873 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -4.808 0.780 7.841 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.562 0.504 7.963 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.612 -0.342 6.718 1.00 0.00 H new ATOM 866 N ILE A 58 -4.565 0.981 4.448 1.00 0.00 N ATOM 867 CA ILE A 58 -3.450 1.079 3.522 1.00 0.00 C ATOM 868 C ILE A 58 -3.588 2.356 2.691 1.00 0.00 C ATOM 869 O ILE A 58 -2.656 3.164 2.656 1.00 0.00 O ATOM 870 CB ILE A 58 -3.315 -0.200 2.654 1.00 0.00 C ATOM 871 CG1 ILE A 58 -2.466 0.132 1.404 1.00 0.00 C ATOM 872 CG2 ILE A 58 -4.639 -0.862 2.228 1.00 0.00 C ATOM 873 CD1 ILE A 58 -1.994 -1.048 0.561 1.00 0.00 C ATOM 0 H ILE A 58 -5.156 0.160 4.316 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.519 1.148 4.084 1.00 0.00 H new ATOM 0 HB ILE A 58 -2.832 -0.940 3.292 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -3.048 0.795 0.764 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -1.588 0.691 1.728 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -4.427 -1.746 1.626 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -5.202 -1.153 3.115 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -5.226 -0.156 1.641 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.410 -0.681 -0.283 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.376 -1.707 1.171 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -2.858 -1.600 0.192 1.00 0.00 H new ATOM 885 N TRP A 59 -4.752 2.531 2.065 1.00 0.00 N ATOM 886 CA TRP A 59 -5.014 3.673 1.208 1.00 0.00 C ATOM 887 C TRP A 59 -4.849 4.993 1.941 1.00 0.00 C ATOM 888 O TRP A 59 -4.058 5.836 1.520 1.00 0.00 O ATOM 889 CB TRP A 59 -6.382 3.560 0.543 1.00 0.00 C ATOM 890 CG TRP A 59 -6.416 4.287 -0.754 1.00 0.00 C ATOM 891 CD1 TRP A 59 -5.767 3.889 -1.865 1.00 0.00 C ATOM 892 CD2 TRP A 59 -7.022 5.564 -1.088 1.00 0.00 C ATOM 893 NE1 TRP A 59 -5.949 4.812 -2.865 1.00 0.00 N ATOM 894 CE2 TRP A 59 -6.759 5.846 -2.460 1.00 0.00 C ATOM 895 CE3 TRP A 59 -7.747 6.523 -0.362 1.00 0.00 C ATOM 896 CZ2 TRP A 59 -7.256 6.987 -3.102 1.00 0.00 C ATOM 897 CZ3 TRP A 59 -8.245 7.673 -0.994 1.00 0.00 C ATOM 898 CH2 TRP A 59 -8.020 7.898 -2.362 1.00 0.00 C ATOM 0 H TRP A 59 -5.535 1.882 2.142 1.00 0.00 H new ATOM 0 HA TRP A 59 -4.262 3.663 0.419 1.00 0.00 H new ATOM 0 HB2 TRP A 59 -6.623 2.510 0.380 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -7.146 3.963 1.208 1.00 0.00 H new ATOM 0 HD1 TRP A 59 -5.190 2.980 -1.956 1.00 0.00 H new ATOM 0 HE1 TRP A 59 -5.534 4.739 -3.794 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -7.923 6.374 0.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -7.054 7.161 -4.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -8.809 8.394 -0.421 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -8.435 8.772 -2.842 1.00 0.00 H new ATOM 909 N LYS A 60 -5.560 5.175 3.059 1.00 0.00 N ATOM 910 CA LYS A 60 -5.454 6.404 3.830 1.00 0.00 C ATOM 911 C LYS A 60 -3.997 6.638 4.205 1.00 0.00 C ATOM 912 O LYS A 60 -3.566 7.779 4.147 1.00 0.00 O ATOM 913 CB LYS A 60 -6.366 6.335 5.063 1.00 0.00 C ATOM 914 CG LYS A 60 -6.385 7.633 5.869 1.00 0.00 C ATOM 915 CD LYS A 60 -7.447 7.564 6.971 1.00 0.00 C ATOM 916 CE LYS A 60 -7.365 8.773 7.903 1.00 0.00 C ATOM 917 NZ LYS A 60 -7.518 10.057 7.188 1.00 0.00 N ATOM 0 H LYS A 60 -6.209 4.488 3.443 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.788 7.252 3.232 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.381 6.098 4.744 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -6.036 5.520 5.707 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -5.404 7.808 6.311 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -6.592 8.475 5.209 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -8.438 7.517 6.520 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -7.316 6.649 7.548 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -8.140 8.692 8.665 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -6.406 8.763 8.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -7.573 10.834 7.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -6.700 10.206 6.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -8.389 10.036 6.619 1.00 0.00 H new ATOM 931 N GLY A 61 -3.244 5.591 4.554 1.00 0.00 N ATOM 932 CA GLY A 61 -1.846 5.686 4.939 1.00 0.00 C ATOM 933 C GLY A 61 -0.974 6.274 3.844 1.00 0.00 C ATOM 934 O GLY A 61 -0.211 7.205 4.093 1.00 0.00 O ATOM 0 H GLY A 61 -3.603 4.637 4.575 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.761 6.301 5.835 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.477 4.694 5.198 1.00 0.00 H new ATOM 938 N ILE A 62 -1.060 5.749 2.623 1.00 0.00 N ATOM 939 CA ILE A 62 -0.219 6.275 1.553 1.00 0.00 C ATOM 940 C ILE A 62 -0.643 7.688 1.189 1.00 0.00 C ATOM 941 O ILE A 62 0.211 8.565 1.061 1.00 0.00 O ATOM 942 CB ILE A 62 -0.142 5.280 0.393 1.00 0.00 C ATOM 943 CG1 ILE A 62 0.999 5.588 -0.597 1.00 0.00 C ATOM 944 CG2 ILE A 62 -1.443 5.050 -0.391 1.00 0.00 C ATOM 945 CD1 ILE A 62 2.400 5.454 0.007 1.00 0.00 C ATOM 0 H ILE A 62 -1.682 4.986 2.356 1.00 0.00 H new ATOM 0 HA ILE A 62 0.812 6.378 1.891 1.00 0.00 H new ATOM 0 HB ILE A 62 0.067 4.348 0.918 1.00 0.00 H new ATOM 0 HG12 ILE A 62 0.917 4.916 -1.451 1.00 0.00 H new ATOM 0 HG13 ILE A 62 0.873 6.602 -0.976 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -1.265 4.327 -1.187 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -2.211 4.668 0.282 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -1.778 5.992 -0.825 1.00 0.00 H new ATOM 0 HD11 ILE A 62 3.147 5.687 -0.752 1.00 0.00 H new ATOM 0 HD12 ILE A 62 2.504 6.146 0.843 1.00 0.00 H new ATOM 0 HD13 ILE A 62 2.548 4.434 0.361 1.00 0.00 H new ATOM 957 N LEU A 63 -1.955 7.925 1.093 1.00 0.00 N ATOM 958 CA LEU A 63 -2.496 9.244 0.769 1.00 0.00 C ATOM 959 C LEU A 63 -2.045 10.257 1.826 1.00 0.00 C ATOM 960 O LEU A 63 -1.864 11.442 1.543 1.00 0.00 O ATOM 961 CB LEU A 63 -4.035 9.179 0.692 1.00 0.00 C ATOM 962 CG LEU A 63 -4.627 8.866 -0.697 1.00 0.00 C ATOM 963 CD1 LEU A 63 -4.560 10.086 -1.615 1.00 0.00 C ATOM 964 CD2 LEU A 63 -3.979 7.679 -1.420 1.00 0.00 C ATOM 0 H LEU A 63 -2.667 7.210 1.237 1.00 0.00 H new ATOM 0 HA LEU A 63 -2.120 9.563 -0.203 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -4.383 8.420 1.393 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -4.437 10.134 1.030 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.661 8.590 -0.489 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -4.985 9.834 -2.587 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.127 10.906 -1.173 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -3.521 10.390 -1.741 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -4.461 7.535 -2.387 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -2.918 7.879 -1.569 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -4.097 6.778 -0.818 1.00 0.00 H new ATOM 976 N ASP A 64 -1.933 9.775 3.060 1.00 0.00 N ATOM 977 CA ASP A 64 -1.521 10.528 4.246 1.00 0.00 C ATOM 978 C ASP A 64 -0.026 10.813 4.220 1.00 0.00 C ATOM 979 O ASP A 64 0.417 11.827 4.750 1.00 0.00 O ATOM 980 CB ASP A 64 -1.902 9.757 5.513 1.00 0.00 C ATOM 981 CG ASP A 64 -1.443 10.379 6.824 1.00 0.00 C ATOM 982 OD1 ASP A 64 -0.608 9.742 7.513 1.00 0.00 O ATOM 983 OD2 ASP A 64 -2.111 11.333 7.286 1.00 0.00 O ATOM 0 H ASP A 64 -2.137 8.799 3.274 1.00 0.00 H new ATOM 0 HA ASP A 64 -2.042 11.485 4.246 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -2.987 9.653 5.541 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -1.487 8.752 5.444 1.00 0.00 H new ATOM 988 N HIS A 65 0.745 9.906 3.620 1.00 0.00 N ATOM 989 CA HIS A 65 2.186 10.011 3.520 1.00 0.00 C ATOM 990 C HIS A 65 2.494 11.176 2.603 1.00 0.00 C ATOM 991 O HIS A 65 3.216 12.085 3.012 1.00 0.00 O ATOM 992 CB HIS A 65 2.797 8.677 3.067 1.00 0.00 C ATOM 993 CG HIS A 65 4.245 8.759 2.676 1.00 0.00 C ATOM 994 ND1 HIS A 65 5.284 9.180 3.471 1.00 0.00 N ATOM 995 CD2 HIS A 65 4.758 8.413 1.458 1.00 0.00 C ATOM 996 CE1 HIS A 65 6.411 9.079 2.745 1.00 0.00 C ATOM 997 NE2 HIS A 65 6.141 8.592 1.522 1.00 0.00 N ATOM 0 H HIS A 65 0.370 9.064 3.184 1.00 0.00 H new ATOM 0 HA HIS A 65 2.644 10.211 4.488 1.00 0.00 H new ATOM 0 HB2 HIS A 65 2.691 7.951 3.873 1.00 0.00 H new ATOM 0 HB3 HIS A 65 2.225 8.298 2.220 1.00 0.00 H new ATOM 0 HD2 HIS A 65 4.197 8.065 0.603 1.00 0.00 H new ATOM 0 HE1 HIS A 65 7.396 9.351 3.096 1.00 0.00 H new ATOM 0 HE2 HIS A 65 6.816 8.392 0.784 1.00 0.00 H new ATOM 1005 N ARG A 66 1.944 11.188 1.378 1.00 0.00 N ATOM 1006 CA ARG A 66 2.244 12.350 0.526 1.00 0.00 C ATOM 1007 C ARG A 66 1.569 13.607 1.068 1.00 0.00 C ATOM 1008 O ARG A 66 2.099 14.702 0.891 1.00 0.00 O ATOM 1009 CB ARG A 66 1.896 12.182 -0.945 1.00 0.00 C ATOM 1010 CG ARG A 66 0.396 12.031 -1.224 1.00 0.00 C ATOM 1011 CD ARG A 66 -0.027 10.594 -1.350 1.00 0.00 C ATOM 1012 NE ARG A 66 0.728 9.855 -2.379 1.00 0.00 N ATOM 1013 CZ ARG A 66 0.551 10.035 -3.693 1.00 0.00 C ATOM 1014 NH1 ARG A 66 -0.510 10.699 -4.137 1.00 0.00 N ATOM 1015 NH2 ARG A 66 1.432 9.570 -4.566 1.00 0.00 N ATOM 0 H ARG A 66 1.338 10.471 0.979 1.00 0.00 H new ATOM 0 HA ARG A 66 3.329 12.445 0.567 1.00 0.00 H new ATOM 0 HB2 ARG A 66 2.271 13.044 -1.496 1.00 0.00 H new ATOM 0 HB3 ARG A 66 2.416 11.305 -1.332 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -0.169 12.503 -0.420 1.00 0.00 H new ATOM 0 HG3 ARG A 66 0.146 12.561 -2.143 1.00 0.00 H new ATOM 0 HD2 ARG A 66 0.102 10.098 -0.388 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -1.090 10.554 -1.589 1.00 0.00 H new ATOM 0 HE ARG A 66 1.421 9.172 -2.073 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -1.191 11.073 -3.476 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -0.644 10.835 -5.139 1.00 0.00 H new ATOM 0 HH21 ARG A 66 2.257 9.068 -4.239 1.00 0.00 H new ATOM 0 HH22 ARG A 66 1.285 9.714 -5.565 1.00 0.00 H new ATOM 1029 N GLN A 67 0.402 13.474 1.717 1.00 0.00 N ATOM 1030 CA GLN A 67 -0.268 14.636 2.276 1.00 0.00 C ATOM 1031 C GLN A 67 0.709 15.373 3.198 1.00 0.00 C ATOM 1032 O GLN A 67 0.851 16.594 3.085 1.00 0.00 O ATOM 1033 CB GLN A 67 -1.565 14.201 2.963 1.00 0.00 C ATOM 1034 CG GLN A 67 -2.183 15.251 3.880 1.00 0.00 C ATOM 1035 CD GLN A 67 -2.366 16.613 3.214 1.00 0.00 C ATOM 1036 OE1 GLN A 67 -2.765 16.726 2.059 1.00 0.00 O ATOM 1037 NE2 GLN A 67 -2.090 17.691 3.925 1.00 0.00 N ATOM 0 H GLN A 67 -0.082 12.588 1.861 1.00 0.00 H new ATOM 0 HA GLN A 67 -0.562 15.340 1.498 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -2.293 13.933 2.198 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.368 13.301 3.545 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -3.152 14.893 4.227 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -1.552 15.369 4.761 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -1.758 17.598 4.885 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -2.209 18.617 3.514 1.00 0.00 H new ATOM 1046 N LEU A 68 1.398 14.661 4.091 1.00 0.00 N ATOM 1047 CA LEU A 68 2.360 15.279 4.979 1.00 0.00 C ATOM 1048 C LEU A 68 3.663 15.609 4.251 1.00 0.00 C ATOM 1049 O LEU A 68 4.081 16.766 4.296 1.00 0.00 O ATOM 1050 CB LEU A 68 2.635 14.381 6.195 1.00 0.00 C ATOM 1051 CG LEU A 68 1.631 14.656 7.333 1.00 0.00 C ATOM 1052 CD1 LEU A 68 0.412 13.732 7.290 1.00 0.00 C ATOM 1053 CD2 LEU A 68 2.313 14.568 8.705 1.00 0.00 C ATOM 0 H LEU A 68 1.301 13.653 4.212 1.00 0.00 H new ATOM 0 HA LEU A 68 1.928 16.216 5.330 1.00 0.00 H new ATOM 0 HB2 LEU A 68 2.573 13.334 5.898 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.650 14.551 6.554 1.00 0.00 H new ATOM 0 HG LEU A 68 1.269 15.672 7.178 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -0.257 13.974 8.115 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -0.114 13.867 6.345 1.00 0.00 H new ATOM 0 HD13 LEU A 68 0.738 12.696 7.379 1.00 0.00 H new ATOM 0 HD21 LEU A 68 1.581 14.766 9.488 1.00 0.00 H new ATOM 0 HD22 LEU A 68 2.729 13.570 8.841 1.00 0.00 H new ATOM 0 HD23 LEU A 68 3.114 15.305 8.761 1.00 0.00 H new