USER MOD reduce.3.24.130724 H: found=0, std=0, add=386, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 387 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 23 TYR OH : rot 141:sc= 0.626 USER MOD Set 1.2: A 48 TYR OH : rot 30:sc= 0.559 USER MOD Set 2.1: A 15 TYR OH : rot -92:sc= 0.212 USER MOD Set 2.2: A 40 TYR OH : rot -31:sc= -0.161 USER MOD Set 3.1: A 29 THR OG1 : rot 136:sc= 1.22 USER MOD Set 3.2: A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc=0.000597 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0059 USER MOD Single : A 16 GLN :FLIP amide:sc= 0 F(o=-0.73,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 62:sc= 1.14 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 15:sc= -0.514 USER MOD Single : A 36 ASN :FLIP amide:sc= -0.083 F(o=-1.5!,f=-0.083) USER MOD Single : A 37 SER OG : rot -97:sc= 1.11 USER MOD Single : A 38 GLN :FLIP amide:sc= -0.0425 F(o=-1.4!,f=-0.043) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 30:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.27 K(o=-0.27,f=-7.9!) USER MOD Single : A 43 SER OG : rot -104:sc= 1.08 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.457 X(o=-0.46,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.147 K(o=-0.15,f=-0.69) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 169:sc= 1.18! (180deg=0.993) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.0545 USER MOD ----------------------------------------------------------------- ATOM 101 N ALA A 8 -12.099 -4.714 -0.426 1.00 0.00 N ATOM 102 CA ALA A 8 -12.268 -4.689 1.017 1.00 0.00 C ATOM 103 C ALA A 8 -10.955 -4.328 1.694 1.00 0.00 C ATOM 104 O ALA A 8 -9.976 -4.013 1.015 1.00 0.00 O ATOM 105 CB ALA A 8 -12.781 -6.031 1.519 1.00 0.00 C ATOM 0 HA ALA A 8 -13.007 -3.928 1.268 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -12.901 -5.993 2.602 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -13.743 -6.250 1.055 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -12.067 -6.813 1.261 1.00 0.00 H new ATOM 111 N VAL A 9 -10.930 -4.377 3.021 1.00 0.00 N ATOM 112 CA VAL A 9 -9.728 -4.024 3.769 1.00 0.00 C ATOM 113 C VAL A 9 -8.560 -4.943 3.400 1.00 0.00 C ATOM 114 O VAL A 9 -8.706 -6.167 3.334 1.00 0.00 O ATOM 115 CB VAL A 9 -9.965 -4.056 5.298 1.00 0.00 C ATOM 116 CG1 VAL A 9 -11.000 -3.016 5.700 1.00 0.00 C ATOM 117 CG2 VAL A 9 -10.398 -5.435 5.761 1.00 0.00 C ATOM 0 H VAL A 9 -11.723 -4.656 3.599 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.474 -3.001 3.491 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.019 -3.818 5.785 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.153 -3.053 6.778 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -10.648 -2.024 5.418 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.942 -3.225 5.192 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.556 -5.424 6.839 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -11.326 -5.712 5.261 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.623 -6.161 5.516 1.00 0.00 H new ATOM 127 N PRO A 10 -7.395 -4.354 3.114 1.00 0.00 N ATOM 128 CA PRO A 10 -6.208 -5.097 2.723 1.00 0.00 C ATOM 129 C PRO A 10 -5.349 -5.514 3.912 1.00 0.00 C ATOM 130 O PRO A 10 -5.061 -4.713 4.809 1.00 0.00 O ATOM 131 CB PRO A 10 -5.471 -4.093 1.842 1.00 0.00 C ATOM 132 CG PRO A 10 -5.857 -2.746 2.366 1.00 0.00 C ATOM 133 CD PRO A 10 -7.147 -2.907 3.132 1.00 0.00 C ATOM 0 HA PRO A 10 -6.450 -6.038 2.228 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.392 -4.241 1.895 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.757 -4.204 0.796 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -5.075 -2.348 3.013 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.984 -2.038 1.547 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.055 -2.531 4.151 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.962 -2.357 2.661 1.00 0.00 H new ATOM 141 N ASP A 11 -4.956 -6.779 3.915 1.00 0.00 N ATOM 142 CA ASP A 11 -4.054 -7.303 4.930 1.00 0.00 C ATOM 143 C ASP A 11 -2.624 -7.183 4.445 1.00 0.00 C ATOM 144 O ASP A 11 -2.295 -7.616 3.344 1.00 0.00 O ATOM 145 CB ASP A 11 -4.366 -8.769 5.246 1.00 0.00 C ATOM 146 CG ASP A 11 -5.691 -8.955 5.955 1.00 0.00 C ATOM 147 OD1 ASP A 11 -6.684 -9.318 5.286 1.00 0.00 O ATOM 148 OD2 ASP A 11 -5.745 -8.767 7.185 1.00 0.00 O ATOM 0 H ASP A 11 -5.250 -7.466 3.221 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.190 -6.721 5.842 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.374 -9.341 4.318 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.568 -9.179 5.866 1.00 0.00 H new ATOM 153 N THR A 12 -1.774 -6.591 5.259 1.00 0.00 N ATOM 154 CA THR A 12 -0.392 -6.377 4.876 1.00 0.00 C ATOM 155 C THR A 12 0.460 -7.610 5.153 1.00 0.00 C ATOM 156 O THR A 12 1.595 -7.715 4.690 1.00 0.00 O ATOM 157 CB THR A 12 0.186 -5.156 5.599 1.00 0.00 C ATOM 158 OG1 THR A 12 0.016 -5.302 7.015 1.00 0.00 O ATOM 159 CG2 THR A 12 -0.513 -3.892 5.126 1.00 0.00 C ATOM 0 H THR A 12 -2.015 -6.249 6.189 1.00 0.00 H new ATOM 0 HA THR A 12 -0.372 -6.190 3.802 1.00 0.00 H new ATOM 0 HB THR A 12 1.249 -5.081 5.371 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.389 -4.519 7.472 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.096 -3.029 5.645 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.366 -3.775 4.052 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.579 -3.964 5.341 1.00 0.00 H new ATOM 167 N SER A 13 -0.108 -8.553 5.893 1.00 0.00 N ATOM 168 CA SER A 13 0.583 -9.788 6.220 1.00 0.00 C ATOM 169 C SER A 13 0.661 -10.709 5.001 1.00 0.00 C ATOM 170 O SER A 13 1.426 -11.673 4.988 1.00 0.00 O ATOM 171 CB SER A 13 -0.134 -10.490 7.373 1.00 0.00 C ATOM 172 OG SER A 13 -0.337 -9.593 8.458 1.00 0.00 O ATOM 0 H SER A 13 -1.050 -8.483 6.278 1.00 0.00 H new ATOM 0 HA SER A 13 1.601 -9.548 6.525 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.094 -10.877 7.030 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.454 -11.345 7.707 1.00 0.00 H new ATOM 0 HG SER A 13 -0.799 -10.059 9.186 1.00 0.00 H new ATOM 178 N THR A 14 -0.123 -10.402 3.975 1.00 0.00 N ATOM 179 CA THR A 14 -0.133 -11.198 2.756 1.00 0.00 C ATOM 180 C THR A 14 0.645 -10.504 1.640 1.00 0.00 C ATOM 181 O THR A 14 0.485 -10.823 0.459 1.00 0.00 O ATOM 182 CB THR A 14 -1.576 -11.475 2.294 1.00 0.00 C ATOM 183 OG1 THR A 14 -2.344 -10.268 2.351 1.00 0.00 O ATOM 184 CG2 THR A 14 -2.231 -12.536 3.162 1.00 0.00 C ATOM 0 H THR A 14 -0.761 -9.606 3.964 1.00 0.00 H new ATOM 0 HA THR A 14 0.353 -12.148 2.980 1.00 0.00 H new ATOM 0 HB THR A 14 -1.541 -11.841 1.268 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.260 -10.449 2.055 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.249 -12.713 2.815 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.660 -13.462 3.098 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.255 -12.195 4.197 1.00 0.00 H new ATOM 192 N TYR A 15 1.482 -9.548 2.018 1.00 0.00 N ATOM 193 CA TYR A 15 2.314 -8.839 1.056 1.00 0.00 C ATOM 194 C TYR A 15 3.722 -9.418 1.034 1.00 0.00 C ATOM 195 O TYR A 15 4.073 -10.253 1.867 1.00 0.00 O ATOM 196 CB TYR A 15 2.371 -7.344 1.375 1.00 0.00 C ATOM 197 CG TYR A 15 1.058 -6.627 1.163 1.00 0.00 C ATOM 198 CD1 TYR A 15 0.122 -7.098 0.250 1.00 0.00 C ATOM 199 CD2 TYR A 15 0.760 -5.472 1.868 1.00 0.00 C ATOM 200 CE1 TYR A 15 -1.075 -6.443 0.053 1.00 0.00 C ATOM 201 CE2 TYR A 15 -0.436 -4.812 1.678 1.00 0.00 C ATOM 202 CZ TYR A 15 -1.349 -5.300 0.769 1.00 0.00 C ATOM 203 OH TYR A 15 -2.532 -4.636 0.568 1.00 0.00 O ATOM 0 H TYR A 15 1.603 -9.245 2.985 1.00 0.00 H new ATOM 0 HA TYR A 15 1.864 -8.966 0.071 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.682 -7.214 2.412 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.134 -6.877 0.752 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.336 -7.993 -0.315 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.475 -5.083 2.577 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.793 -6.824 -0.658 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.656 -3.916 2.240 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.407 -3.944 -0.114 1.00 0.00 H new ATOM 213 N GLN A 16 4.522 -8.968 0.078 1.00 0.00 N ATOM 214 CA GLN A 16 5.886 -9.456 -0.066 1.00 0.00 C ATOM 215 C GLN A 16 6.873 -8.370 0.334 1.00 0.00 C ATOM 216 O GLN A 16 7.088 -7.424 -0.423 1.00 0.00 O ATOM 217 CB GLN A 16 6.157 -9.881 -1.513 1.00 0.00 C ATOM 218 CG GLN A 16 5.125 -10.839 -2.081 1.00 0.00 C ATOM 219 CD GLN A 16 5.465 -11.277 -3.491 1.00 0.00 C ATOM 220 OE1 GLN A 16 5.017 -10.513 -4.476 1.00 0.00 O flip ATOM 221 NE2 GLN A 16 6.130 -12.291 -3.693 1.00 0.00 N flip ATOM 0 H GLN A 16 4.250 -8.266 -0.610 1.00 0.00 H new ATOM 0 HA GLN A 16 6.011 -10.320 0.586 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.195 -8.991 -2.141 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.140 -10.350 -1.565 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.053 -11.716 -1.438 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.146 -10.360 -2.077 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.456 -12.852 -2.906 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.356 -12.571 -4.647 1.00 0.00 H new ATOM 230 N TYR A 17 7.452 -8.489 1.520 1.00 0.00 N ATOM 231 CA TYR A 17 8.424 -7.508 1.981 1.00 0.00 C ATOM 232 C TYR A 17 9.616 -7.443 1.033 1.00 0.00 C ATOM 233 O TYR A 17 10.321 -8.430 0.828 1.00 0.00 O ATOM 234 CB TYR A 17 8.904 -7.821 3.401 1.00 0.00 C ATOM 235 CG TYR A 17 9.879 -6.791 3.940 1.00 0.00 C ATOM 236 CD1 TYR A 17 11.223 -7.096 4.120 1.00 0.00 C ATOM 237 CD2 TYR A 17 9.453 -5.507 4.252 1.00 0.00 C ATOM 238 CE1 TYR A 17 12.112 -6.152 4.604 1.00 0.00 C ATOM 239 CE2 TYR A 17 10.333 -4.559 4.737 1.00 0.00 C ATOM 240 CZ TYR A 17 11.662 -4.884 4.908 1.00 0.00 C ATOM 241 OH TYR A 17 12.543 -3.938 5.386 1.00 0.00 O ATOM 0 H TYR A 17 7.268 -9.248 2.176 1.00 0.00 H new ATOM 0 HA TYR A 17 7.927 -6.538 1.994 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.042 -7.879 4.065 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.379 -8.802 3.410 1.00 0.00 H new ATOM 0 HD1 TYR A 17 11.580 -8.086 3.878 1.00 0.00 H new ATOM 0 HD2 TYR A 17 8.415 -5.245 4.113 1.00 0.00 H new ATOM 0 HE1 TYR A 17 13.152 -6.407 4.743 1.00 0.00 H new ATOM 0 HE2 TYR A 17 9.981 -3.567 4.981 1.00 0.00 H new ATOM 0 HH TYR A 17 12.065 -3.098 5.549 1.00 0.00 H new ATOM 251 N ASP A 18 9.814 -6.273 0.451 1.00 0.00 N ATOM 252 CA ASP A 18 10.928 -6.034 -0.446 1.00 0.00 C ATOM 253 C ASP A 18 12.072 -5.422 0.340 1.00 0.00 C ATOM 254 O ASP A 18 11.989 -4.277 0.780 1.00 0.00 O ATOM 255 CB ASP A 18 10.506 -5.095 -1.578 1.00 0.00 C ATOM 256 CG ASP A 18 11.524 -5.040 -2.696 1.00 0.00 C ATOM 257 OD1 ASP A 18 12.553 -4.358 -2.534 1.00 0.00 O ATOM 258 OD2 ASP A 18 11.294 -5.668 -3.751 1.00 0.00 O ATOM 0 H ASP A 18 9.208 -5.464 0.587 1.00 0.00 H new ATOM 0 HA ASP A 18 11.249 -6.978 -0.886 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.547 -5.424 -1.980 1.00 0.00 H new ATOM 0 HB3 ASP A 18 10.357 -4.092 -1.177 1.00 0.00 H new ATOM 263 N GLU A 19 13.131 -6.186 0.525 1.00 0.00 N ATOM 264 CA GLU A 19 14.242 -5.765 1.368 1.00 0.00 C ATOM 265 C GLU A 19 15.069 -4.686 0.697 1.00 0.00 C ATOM 266 O GLU A 19 15.753 -3.904 1.357 1.00 0.00 O ATOM 267 CB GLU A 19 15.119 -6.962 1.690 1.00 0.00 C ATOM 268 CG GLU A 19 15.770 -7.591 0.472 1.00 0.00 C ATOM 269 CD GLU A 19 16.612 -8.793 0.822 1.00 0.00 C ATOM 270 OE1 GLU A 19 16.039 -9.885 1.032 1.00 0.00 O ATOM 271 OE2 GLU A 19 17.853 -8.659 0.884 1.00 0.00 O ATOM 0 H GLU A 19 13.249 -7.107 0.102 1.00 0.00 H new ATOM 0 HA GLU A 19 13.832 -5.349 2.288 1.00 0.00 H new ATOM 0 HB2 GLU A 19 15.898 -6.653 2.387 1.00 0.00 H new ATOM 0 HB3 GLU A 19 14.517 -7.715 2.198 1.00 0.00 H new ATOM 0 HG2 GLU A 19 14.997 -7.887 -0.237 1.00 0.00 H new ATOM 0 HG3 GLU A 19 16.392 -6.848 -0.027 1.00 0.00 H new ATOM 278 N SER A 20 15.000 -4.649 -0.618 1.00 0.00 N ATOM 279 CA SER A 20 15.747 -3.684 -1.392 1.00 0.00 C ATOM 280 C SER A 20 15.071 -2.318 -1.324 1.00 0.00 C ATOM 281 O SER A 20 15.726 -1.278 -1.422 1.00 0.00 O ATOM 282 CB SER A 20 15.848 -4.176 -2.832 1.00 0.00 C ATOM 283 OG SER A 20 16.570 -3.271 -3.648 1.00 0.00 O ATOM 0 H SER A 20 14.428 -5.283 -1.176 1.00 0.00 H new ATOM 0 HA SER A 20 16.752 -3.577 -0.983 1.00 0.00 H new ATOM 0 HB2 SER A 20 16.336 -5.150 -2.850 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.847 -4.314 -3.240 1.00 0.00 H new ATOM 0 HG SER A 20 16.615 -3.620 -4.563 1.00 0.00 H new ATOM 289 N SER A 21 13.759 -2.328 -1.136 1.00 0.00 N ATOM 290 CA SER A 21 12.991 -1.101 -1.096 1.00 0.00 C ATOM 291 C SER A 21 12.647 -0.714 0.344 1.00 0.00 C ATOM 292 O SER A 21 12.542 0.471 0.675 1.00 0.00 O ATOM 293 CB SER A 21 11.713 -1.281 -1.910 1.00 0.00 C ATOM 294 OG SER A 21 11.993 -1.858 -3.178 1.00 0.00 O ATOM 0 H SER A 21 13.207 -3.176 -1.009 1.00 0.00 H new ATOM 0 HA SER A 21 13.591 -0.298 -1.524 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.016 -1.916 -1.363 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.225 -0.316 -2.046 1.00 0.00 H new ATOM 0 HG SER A 21 12.388 -2.746 -3.053 1.00 0.00 H new ATOM 300 N GLY A 22 12.492 -1.718 1.201 1.00 0.00 N ATOM 301 CA GLY A 22 12.142 -1.468 2.588 1.00 0.00 C ATOM 302 C GLY A 22 10.641 -1.392 2.777 1.00 0.00 C ATOM 303 O GLY A 22 10.150 -1.083 3.863 1.00 0.00 O ATOM 0 H GLY A 22 12.603 -2.703 0.959 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.549 -2.261 3.216 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.599 -0.535 2.917 1.00 0.00 H new ATOM 307 N TYR A 23 9.919 -1.685 1.704 1.00 0.00 N ATOM 308 CA TYR A 23 8.464 -1.608 1.691 1.00 0.00 C ATOM 309 C TYR A 23 7.867 -2.994 1.512 1.00 0.00 C ATOM 310 O TYR A 23 8.548 -3.914 1.066 1.00 0.00 O ATOM 311 CB TYR A 23 7.989 -0.718 0.540 1.00 0.00 C ATOM 312 CG TYR A 23 8.125 0.762 0.797 1.00 0.00 C ATOM 313 CD1 TYR A 23 9.361 1.340 1.045 1.00 0.00 C ATOM 314 CD2 TYR A 23 7.010 1.586 0.775 1.00 0.00 C ATOM 315 CE1 TYR A 23 9.483 2.696 1.269 1.00 0.00 C ATOM 316 CE2 TYR A 23 7.122 2.943 1.000 1.00 0.00 C ATOM 317 CZ TYR A 23 8.361 3.495 1.245 1.00 0.00 C ATOM 318 OH TYR A 23 8.484 4.852 1.458 1.00 0.00 O ATOM 0 H TYR A 23 10.326 -1.983 0.817 1.00 0.00 H new ATOM 0 HA TYR A 23 8.138 -1.185 2.641 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.555 -0.972 -0.356 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.943 -0.943 0.331 1.00 0.00 H new ATOM 0 HD1 TYR A 23 10.244 0.718 1.063 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.038 1.159 0.579 1.00 0.00 H new ATOM 0 HE1 TYR A 23 10.453 3.129 1.462 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.243 3.570 0.984 1.00 0.00 H new ATOM 0 HH TYR A 23 7.881 5.334 0.855 1.00 0.00 H new ATOM 328 N TYR A 24 6.602 -3.136 1.855 1.00 0.00 N ATOM 329 CA TYR A 24 5.871 -4.360 1.573 1.00 0.00 C ATOM 330 C TYR A 24 5.230 -4.251 0.205 1.00 0.00 C ATOM 331 O TYR A 24 4.378 -3.404 -0.011 1.00 0.00 O ATOM 332 CB TYR A 24 4.796 -4.609 2.632 1.00 0.00 C ATOM 333 CG TYR A 24 5.341 -5.105 3.946 1.00 0.00 C ATOM 334 CD1 TYR A 24 5.848 -4.226 4.893 1.00 0.00 C ATOM 335 CD2 TYR A 24 5.345 -6.460 4.238 1.00 0.00 C ATOM 336 CE1 TYR A 24 6.345 -4.685 6.095 1.00 0.00 C ATOM 337 CE2 TYR A 24 5.837 -6.930 5.437 1.00 0.00 C ATOM 338 CZ TYR A 24 6.339 -6.040 6.364 1.00 0.00 C ATOM 339 OH TYR A 24 6.830 -6.503 7.564 1.00 0.00 O ATOM 0 H TYR A 24 6.056 -2.418 2.331 1.00 0.00 H new ATOM 0 HA TYR A 24 6.567 -5.199 1.592 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.247 -3.683 2.803 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.082 -5.337 2.247 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.853 -3.166 4.685 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.956 -7.160 3.513 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.737 -3.989 6.822 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.830 -7.989 5.649 1.00 0.00 H new ATOM 0 HH TYR A 24 6.752 -7.479 7.595 1.00 0.00 H new ATOM 349 N TYR A 25 5.645 -5.089 -0.724 1.00 0.00 N ATOM 350 CA TYR A 25 5.119 -5.015 -2.072 1.00 0.00 C ATOM 351 C TYR A 25 3.707 -5.575 -2.131 1.00 0.00 C ATOM 352 O TYR A 25 3.468 -6.731 -1.765 1.00 0.00 O ATOM 353 CB TYR A 25 6.018 -5.761 -3.061 1.00 0.00 C ATOM 354 CG TYR A 25 5.439 -5.806 -4.460 1.00 0.00 C ATOM 355 CD1 TYR A 25 5.419 -4.669 -5.261 1.00 0.00 C ATOM 356 CD2 TYR A 25 4.894 -6.978 -4.973 1.00 0.00 C ATOM 357 CE1 TYR A 25 4.872 -4.701 -6.529 1.00 0.00 C ATOM 358 CE2 TYR A 25 4.348 -7.018 -6.243 1.00 0.00 C ATOM 359 CZ TYR A 25 4.339 -5.876 -7.015 1.00 0.00 C ATOM 360 OH TYR A 25 3.792 -5.907 -8.276 1.00 0.00 O ATOM 0 H TYR A 25 6.338 -5.822 -0.573 1.00 0.00 H new ATOM 0 HA TYR A 25 5.094 -3.963 -2.357 1.00 0.00 H new ATOM 0 HB2 TYR A 25 6.995 -5.279 -3.092 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.176 -6.779 -2.705 1.00 0.00 H new ATOM 0 HD1 TYR A 25 5.838 -3.747 -4.886 1.00 0.00 H new ATOM 0 HD2 TYR A 25 4.897 -7.873 -4.369 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.862 -3.809 -7.138 1.00 0.00 H new ATOM 0 HE2 TYR A 25 3.932 -7.937 -6.627 1.00 0.00 H new ATOM 0 HH TYR A 25 3.462 -6.810 -8.467 1.00 0.00 H new ATOM 370 N ASP A 26 2.787 -4.733 -2.576 1.00 0.00 N ATOM 371 CA ASP A 26 1.403 -5.121 -2.817 1.00 0.00 C ATOM 372 C ASP A 26 1.289 -5.832 -4.153 1.00 0.00 C ATOM 373 O ASP A 26 1.299 -5.177 -5.194 1.00 0.00 O ATOM 374 CB ASP A 26 0.492 -3.891 -2.875 1.00 0.00 C ATOM 375 CG ASP A 26 0.117 -3.319 -1.530 1.00 0.00 C ATOM 376 OD1 ASP A 26 1.022 -2.988 -0.741 1.00 0.00 O ATOM 377 OD2 ASP A 26 -1.101 -3.172 -1.283 1.00 0.00 O ATOM 0 H ASP A 26 2.980 -3.753 -2.782 1.00 0.00 H new ATOM 0 HA ASP A 26 1.099 -5.774 -1.999 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.988 -3.116 -3.459 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.421 -4.157 -3.409 1.00 0.00 H new ATOM 382 N PRO A 27 1.163 -7.165 -4.161 1.00 0.00 N ATOM 383 CA PRO A 27 0.999 -7.927 -5.391 1.00 0.00 C ATOM 384 C PRO A 27 -0.448 -7.885 -5.860 1.00 0.00 C ATOM 385 O PRO A 27 -0.754 -8.127 -7.027 1.00 0.00 O ATOM 386 CB PRO A 27 1.404 -9.357 -5.001 1.00 0.00 C ATOM 387 CG PRO A 27 1.744 -9.318 -3.540 1.00 0.00 C ATOM 388 CD PRO A 27 1.159 -8.045 -2.992 1.00 0.00 C ATOM 0 HA PRO A 27 1.597 -7.532 -6.213 1.00 0.00 H new ATOM 0 HB2 PRO A 27 0.590 -10.057 -5.192 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.258 -9.693 -5.590 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.333 -10.186 -3.024 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.824 -9.342 -3.394 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.153 -8.196 -2.601 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.760 -7.640 -2.177 1.00 0.00 H new ATOM 396 N THR A 28 -1.332 -7.563 -4.926 1.00 0.00 N ATOM 397 CA THR A 28 -2.748 -7.468 -5.196 1.00 0.00 C ATOM 398 C THR A 28 -3.099 -6.087 -5.741 1.00 0.00 C ATOM 399 O THR A 28 -4.016 -5.938 -6.549 1.00 0.00 O ATOM 400 CB THR A 28 -3.547 -7.718 -3.904 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.917 -8.765 -3.153 1.00 0.00 O ATOM 402 CG2 THR A 28 -4.982 -8.109 -4.215 1.00 0.00 C ATOM 0 H THR A 28 -1.080 -7.361 -3.959 1.00 0.00 H new ATOM 0 HA THR A 28 -3.005 -8.222 -5.940 1.00 0.00 H new ATOM 0 HB THR A 28 -3.562 -6.796 -3.323 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.422 -8.926 -2.329 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.523 -8.279 -3.284 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.465 -7.307 -4.773 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.989 -9.022 -4.811 1.00 0.00 H new ATOM 410 N THR A 29 -2.353 -5.079 -5.298 1.00 0.00 N ATOM 411 CA THR A 29 -2.675 -3.700 -5.629 1.00 0.00 C ATOM 412 C THR A 29 -1.665 -3.086 -6.603 1.00 0.00 C ATOM 413 O THR A 29 -1.951 -2.085 -7.263 1.00 0.00 O ATOM 414 CB THR A 29 -2.734 -2.843 -4.350 1.00 0.00 C ATOM 415 OG1 THR A 29 -2.989 -3.690 -3.218 1.00 0.00 O ATOM 416 CG2 THR A 29 -3.830 -1.794 -4.455 1.00 0.00 C ATOM 0 H THR A 29 -1.526 -5.193 -4.712 1.00 0.00 H new ATOM 0 HA THR A 29 -3.650 -3.710 -6.117 1.00 0.00 H new ATOM 0 HB THR A 29 -1.777 -2.336 -4.226 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.405 -3.429 -2.476 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.854 -1.200 -3.541 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.630 -1.143 -5.306 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.793 -2.286 -4.593 1.00 0.00 H new ATOM 424 N GLY A 30 -0.491 -3.700 -6.702 1.00 0.00 N ATOM 425 CA GLY A 30 0.565 -3.165 -7.546 1.00 0.00 C ATOM 426 C GLY A 30 1.219 -1.953 -6.914 1.00 0.00 C ATOM 427 O GLY A 30 1.697 -1.053 -7.607 1.00 0.00 O ATOM 0 H GLY A 30 -0.250 -4.561 -6.212 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.316 -3.935 -7.723 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.153 -2.893 -8.518 1.00 0.00 H new ATOM 431 N LEU A 31 1.244 -1.945 -5.589 1.00 0.00 N ATOM 432 CA LEU A 31 1.707 -0.789 -4.825 1.00 0.00 C ATOM 433 C LEU A 31 2.813 -1.195 -3.857 1.00 0.00 C ATOM 434 O LEU A 31 3.271 -2.336 -3.868 1.00 0.00 O ATOM 435 CB LEU A 31 0.537 -0.173 -4.039 1.00 0.00 C ATOM 436 CG LEU A 31 -0.634 0.358 -4.879 1.00 0.00 C ATOM 437 CD1 LEU A 31 -1.665 1.021 -3.981 1.00 0.00 C ATOM 438 CD2 LEU A 31 -0.150 1.337 -5.937 1.00 0.00 C ATOM 0 H LEU A 31 0.947 -2.733 -5.014 1.00 0.00 H new ATOM 0 HA LEU A 31 2.102 -0.052 -5.524 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.152 -0.925 -3.350 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.924 0.646 -3.433 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.097 -0.487 -5.388 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.490 1.393 -4.588 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.043 0.294 -3.262 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.203 1.852 -3.448 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.000 1.696 -6.516 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.343 2.181 -5.454 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.555 0.836 -6.600 1.00 0.00 H new ATOM 450 N TYR A 32 3.254 -0.247 -3.048 1.00 0.00 N ATOM 451 CA TYR A 32 4.168 -0.533 -1.955 1.00 0.00 C ATOM 452 C TYR A 32 3.586 -0.010 -0.647 1.00 0.00 C ATOM 453 O TYR A 32 3.256 1.161 -0.538 1.00 0.00 O ATOM 454 CB TYR A 32 5.532 0.126 -2.192 1.00 0.00 C ATOM 455 CG TYR A 32 6.415 -0.572 -3.201 1.00 0.00 C ATOM 456 CD1 TYR A 32 6.522 -0.099 -4.500 1.00 0.00 C ATOM 457 CD2 TYR A 32 7.163 -1.685 -2.842 1.00 0.00 C ATOM 458 CE1 TYR A 32 7.349 -0.716 -5.417 1.00 0.00 C ATOM 459 CE2 TYR A 32 7.990 -2.312 -3.754 1.00 0.00 C ATOM 460 CZ TYR A 32 8.081 -1.822 -5.041 1.00 0.00 C ATOM 461 OH TYR A 32 8.916 -2.430 -5.952 1.00 0.00 O ATOM 0 H TYR A 32 2.991 0.735 -3.129 1.00 0.00 H new ATOM 0 HA TYR A 32 4.303 -1.613 -1.901 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.370 1.152 -2.523 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.063 0.177 -1.242 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.949 0.766 -4.799 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.097 -2.067 -1.834 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.422 -0.334 -6.425 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.562 -3.180 -3.462 1.00 0.00 H new ATOM 0 HH TYR A 32 9.360 -3.194 -5.529 1.00 0.00 H new ATOM 471 N TYR A 33 3.468 -0.873 0.334 1.00 0.00 N ATOM 472 CA TYR A 33 3.007 -0.475 1.651 1.00 0.00 C ATOM 473 C TYR A 33 4.197 -0.103 2.525 1.00 0.00 C ATOM 474 O TYR A 33 5.108 -0.910 2.724 1.00 0.00 O ATOM 475 CB TYR A 33 2.205 -1.615 2.290 1.00 0.00 C ATOM 476 CG TYR A 33 1.841 -1.385 3.742 1.00 0.00 C ATOM 477 CD1 TYR A 33 2.614 -1.927 4.765 1.00 0.00 C ATOM 478 CD2 TYR A 33 0.725 -0.636 4.087 1.00 0.00 C ATOM 479 CE1 TYR A 33 2.279 -1.733 6.090 1.00 0.00 C ATOM 480 CE2 TYR A 33 0.385 -0.435 5.411 1.00 0.00 C ATOM 481 CZ TYR A 33 1.166 -0.985 6.408 1.00 0.00 C ATOM 482 OH TYR A 33 0.820 -0.802 7.726 1.00 0.00 O ATOM 0 H TYR A 33 3.686 -1.866 0.247 1.00 0.00 H new ATOM 0 HA TYR A 33 2.358 0.396 1.557 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.289 -1.764 1.718 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.782 -2.536 2.214 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.490 -2.509 4.518 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.113 -0.204 3.309 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.885 -2.165 6.873 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.487 0.149 5.665 1.00 0.00 H new ATOM 0 HH TYR A 33 1.574 -1.052 8.300 1.00 0.00 H new ATOM 492 N ASP A 34 4.205 1.127 3.023 1.00 0.00 N ATOM 493 CA ASP A 34 5.249 1.558 3.944 1.00 0.00 C ATOM 494 C ASP A 34 4.899 1.116 5.351 1.00 0.00 C ATOM 495 O ASP A 34 3.880 1.525 5.895 1.00 0.00 O ATOM 496 CB ASP A 34 5.425 3.080 3.932 1.00 0.00 C ATOM 497 CG ASP A 34 6.581 3.525 4.811 1.00 0.00 C ATOM 498 OD1 ASP A 34 6.532 4.652 5.341 1.00 0.00 O ATOM 499 OD2 ASP A 34 7.538 2.751 4.986 1.00 0.00 O ATOM 0 H ASP A 34 3.507 1.838 2.807 1.00 0.00 H new ATOM 0 HA ASP A 34 6.184 1.102 3.620 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.596 3.417 2.910 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.505 3.554 4.275 1.00 0.00 H new ATOM 504 N PRO A 35 5.729 0.266 5.958 1.00 0.00 N ATOM 505 CA PRO A 35 5.504 -0.198 7.324 1.00 0.00 C ATOM 506 C PRO A 35 5.664 0.918 8.351 1.00 0.00 C ATOM 507 O PRO A 35 5.197 0.802 9.486 1.00 0.00 O ATOM 508 CB PRO A 35 6.584 -1.262 7.538 1.00 0.00 C ATOM 509 CG PRO A 35 7.628 -0.987 6.508 1.00 0.00 C ATOM 510 CD PRO A 35 6.933 -0.323 5.352 1.00 0.00 C ATOM 0 HA PRO A 35 4.488 -0.572 7.453 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.000 -1.201 8.544 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.174 -2.265 7.422 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.409 -0.342 6.912 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.110 -1.911 6.190 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.562 0.438 4.891 1.00 0.00 H new ATOM 0 HD3 PRO A 35 6.678 -1.041 4.572 1.00 0.00 H new ATOM 518 N ASN A 36 6.325 1.999 7.952 1.00 0.00 N ATOM 519 CA ASN A 36 6.609 3.090 8.873 1.00 0.00 C ATOM 520 C ASN A 36 5.448 4.083 8.918 1.00 0.00 C ATOM 521 O ASN A 36 4.926 4.395 9.989 1.00 0.00 O ATOM 522 CB ASN A 36 7.900 3.808 8.469 1.00 0.00 C ATOM 523 CG ASN A 36 8.490 4.616 9.606 1.00 0.00 C ATOM 524 OD1 ASN A 36 8.388 4.091 10.815 1.00 0.00 O flip ATOM 525 ND2 ASN A 36 9.055 5.691 9.398 1.00 0.00 N flip ATOM 0 H ASN A 36 6.672 2.142 7.003 1.00 0.00 H new ATOM 0 HA ASN A 36 6.737 2.666 9.869 1.00 0.00 H new ATOM 0 HB2 ASN A 36 8.631 3.073 8.131 1.00 0.00 H new ATOM 0 HB3 ASN A 36 7.697 4.467 7.625 1.00 0.00 H new ATOM 0 HD21 ASN A 36 9.112 6.062 8.450 1.00 0.00 H new ATOM 0 HD22 ASN A 36 9.465 6.210 10.174 1.00 0.00 H new ATOM 532 N SER A 37 5.036 4.572 7.756 1.00 0.00 N ATOM 533 CA SER A 37 3.949 5.542 7.685 1.00 0.00 C ATOM 534 C SER A 37 2.591 4.854 7.567 1.00 0.00 C ATOM 535 O SER A 37 1.555 5.441 7.886 1.00 0.00 O ATOM 536 CB SER A 37 4.161 6.487 6.500 1.00 0.00 C ATOM 537 OG SER A 37 4.260 5.770 5.284 1.00 0.00 O ATOM 0 H SER A 37 5.435 4.315 6.853 1.00 0.00 H new ATOM 0 HA SER A 37 3.955 6.117 8.611 1.00 0.00 H new ATOM 0 HB2 SER A 37 3.333 7.193 6.442 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.068 7.071 6.655 1.00 0.00 H new ATOM 0 HG SER A 37 5.204 5.638 5.058 1.00 0.00 H new ATOM 543 N GLN A 38 2.619 3.601 7.107 1.00 0.00 N ATOM 544 CA GLN A 38 1.417 2.796 6.882 1.00 0.00 C ATOM 545 C GLN A 38 0.584 3.344 5.724 1.00 0.00 C ATOM 546 O GLN A 38 -0.621 3.101 5.638 1.00 0.00 O ATOM 547 CB GLN A 38 0.577 2.670 8.156 1.00 0.00 C ATOM 548 CG GLN A 38 1.301 1.935 9.270 1.00 0.00 C ATOM 549 CD GLN A 38 0.405 1.608 10.447 1.00 0.00 C ATOM 550 OE1 GLN A 38 -0.873 1.383 10.184 1.00 0.00 O flip ATOM 551 NE2 GLN A 38 0.862 1.552 11.588 1.00 0.00 N flip ATOM 0 H GLN A 38 3.485 3.113 6.878 1.00 0.00 H new ATOM 0 HA GLN A 38 1.747 1.795 6.606 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.301 3.666 8.504 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.350 2.146 7.924 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.722 1.011 8.874 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.137 2.544 9.615 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.853 1.732 11.750 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.250 1.326 12.372 1.00 0.00 H new ATOM 560 N TYR A 39 1.246 4.072 4.828 1.00 0.00 N ATOM 561 CA TYR A 39 0.607 4.574 3.620 1.00 0.00 C ATOM 562 C TYR A 39 1.012 3.713 2.434 1.00 0.00 C ATOM 563 O TYR A 39 2.020 3.005 2.482 1.00 0.00 O ATOM 564 CB TYR A 39 0.991 6.033 3.361 1.00 0.00 C ATOM 565 CG TYR A 39 0.403 6.989 4.367 1.00 0.00 C ATOM 566 CD1 TYR A 39 1.190 7.566 5.351 1.00 0.00 C ATOM 567 CD2 TYR A 39 -0.949 7.302 4.343 1.00 0.00 C ATOM 568 CE1 TYR A 39 0.649 8.435 6.276 1.00 0.00 C ATOM 569 CE2 TYR A 39 -1.497 8.171 5.264 1.00 0.00 C ATOM 570 CZ TYR A 39 -0.694 8.732 6.233 1.00 0.00 C ATOM 571 OH TYR A 39 -1.232 9.606 7.154 1.00 0.00 O ATOM 0 H TYR A 39 2.229 4.327 4.919 1.00 0.00 H new ATOM 0 HA TYR A 39 -0.474 4.526 3.755 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.077 6.124 3.375 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.660 6.317 2.362 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.243 7.332 5.394 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -1.583 6.858 3.590 1.00 0.00 H new ATOM 0 HE1 TYR A 39 1.278 8.881 7.032 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.549 8.410 5.226 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.192 9.709 6.985 1.00 0.00 H new ATOM 581 N TYR A 40 0.218 3.762 1.381 1.00 0.00 N ATOM 582 CA TYR A 40 0.495 2.993 0.181 1.00 0.00 C ATOM 583 C TYR A 40 1.191 3.856 -0.857 1.00 0.00 C ATOM 584 O TYR A 40 0.856 5.022 -1.040 1.00 0.00 O ATOM 585 CB TYR A 40 -0.792 2.405 -0.394 1.00 0.00 C ATOM 586 CG TYR A 40 -1.314 1.236 0.404 1.00 0.00 C ATOM 587 CD1 TYR A 40 -0.833 -0.045 0.174 1.00 0.00 C ATOM 588 CD2 TYR A 40 -2.275 1.410 1.393 1.00 0.00 C ATOM 589 CE1 TYR A 40 -1.295 -1.121 0.902 1.00 0.00 C ATOM 590 CE2 TYR A 40 -2.744 0.335 2.126 1.00 0.00 C ATOM 591 CZ TYR A 40 -2.248 -0.928 1.877 1.00 0.00 C ATOM 592 OH TYR A 40 -2.700 -2.002 2.612 1.00 0.00 O ATOM 0 H TYR A 40 -0.628 4.329 1.332 1.00 0.00 H new ATOM 0 HA TYR A 40 1.158 2.171 0.450 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -1.555 3.182 -0.431 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.612 2.086 -1.421 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.084 -0.202 -0.588 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -2.661 2.399 1.592 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.911 -2.112 0.708 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.494 0.483 2.889 1.00 0.00 H new ATOM 0 HH TYR A 40 -2.669 -2.812 2.061 1.00 0.00 H new ATOM 602 N TYR A 41 2.163 3.273 -1.522 1.00 0.00 N ATOM 603 CA TYR A 41 2.970 3.975 -2.487 1.00 0.00 C ATOM 604 C TYR A 41 2.658 3.478 -3.885 1.00 0.00 C ATOM 605 O TYR A 41 2.862 2.306 -4.203 1.00 0.00 O ATOM 606 CB TYR A 41 4.449 3.770 -2.156 1.00 0.00 C ATOM 607 CG TYR A 41 5.406 4.408 -3.132 1.00 0.00 C ATOM 608 CD1 TYR A 41 6.246 3.627 -3.913 1.00 0.00 C ATOM 609 CD2 TYR A 41 5.477 5.786 -3.261 1.00 0.00 C ATOM 610 CE1 TYR A 41 7.137 4.203 -4.796 1.00 0.00 C ATOM 611 CE2 TYR A 41 6.360 6.372 -4.146 1.00 0.00 C ATOM 612 CZ TYR A 41 7.191 5.577 -4.910 1.00 0.00 C ATOM 613 OH TYR A 41 8.081 6.153 -5.787 1.00 0.00 O ATOM 0 H TYR A 41 2.415 2.292 -1.406 1.00 0.00 H new ATOM 0 HA TYR A 41 2.744 5.041 -2.447 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.644 4.171 -1.161 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.653 2.700 -2.114 1.00 0.00 H new ATOM 0 HD1 TYR A 41 6.202 2.551 -3.829 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.832 6.411 -2.661 1.00 0.00 H new ATOM 0 HE1 TYR A 41 7.788 3.582 -5.394 1.00 0.00 H new ATOM 0 HE2 TYR A 41 6.400 7.447 -4.240 1.00 0.00 H new ATOM 0 HH TYR A 41 8.233 5.548 -6.543 1.00 0.00 H new ATOM 623 N ASN A 42 2.140 4.367 -4.705 1.00 0.00 N ATOM 624 CA ASN A 42 1.844 4.047 -6.085 1.00 0.00 C ATOM 625 C ASN A 42 3.146 3.993 -6.867 1.00 0.00 C ATOM 626 O ASN A 42 3.771 5.021 -7.105 1.00 0.00 O ATOM 627 CB ASN A 42 0.898 5.095 -6.679 1.00 0.00 C ATOM 628 CG ASN A 42 0.358 4.699 -8.039 1.00 0.00 C ATOM 629 OD1 ASN A 42 1.031 4.037 -8.827 1.00 0.00 O ATOM 630 ND2 ASN A 42 -0.869 5.099 -8.325 1.00 0.00 N ATOM 0 H ASN A 42 1.914 5.325 -4.437 1.00 0.00 H new ATOM 0 HA ASN A 42 1.349 3.077 -6.142 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.064 5.254 -5.995 1.00 0.00 H new ATOM 0 HB3 ASN A 42 1.425 6.045 -6.766 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -1.287 4.860 -9.224 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -1.398 5.647 -7.647 1.00 0.00 H new ATOM 637 N SER A 43 3.556 2.793 -7.249 1.00 0.00 N ATOM 638 CA SER A 43 4.845 2.581 -7.894 1.00 0.00 C ATOM 639 C SER A 43 4.917 3.287 -9.249 1.00 0.00 C ATOM 640 O SER A 43 5.993 3.669 -9.705 1.00 0.00 O ATOM 641 CB SER A 43 5.072 1.084 -8.067 1.00 0.00 C ATOM 642 OG SER A 43 4.540 0.368 -6.964 1.00 0.00 O ATOM 0 H SER A 43 3.008 1.942 -7.122 1.00 0.00 H new ATOM 0 HA SER A 43 5.626 3.006 -7.263 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.602 0.744 -8.990 1.00 0.00 H new ATOM 0 HB3 SER A 43 6.139 0.881 -8.159 1.00 0.00 H new ATOM 0 HG SER A 43 5.271 0.079 -6.378 1.00 0.00 H new ATOM 648 N LEU A 44 3.763 3.472 -9.874 1.00 0.00 N ATOM 649 CA LEU A 44 3.690 4.095 -11.187 1.00 0.00 C ATOM 650 C LEU A 44 3.828 5.617 -11.094 1.00 0.00 C ATOM 651 O LEU A 44 4.645 6.224 -11.786 1.00 0.00 O ATOM 652 CB LEU A 44 2.358 3.739 -11.850 1.00 0.00 C ATOM 653 CG LEU A 44 2.147 4.315 -13.254 1.00 0.00 C ATOM 654 CD1 LEU A 44 3.128 3.706 -14.241 1.00 0.00 C ATOM 655 CD2 LEU A 44 0.714 4.088 -13.713 1.00 0.00 C ATOM 0 H LEU A 44 2.859 3.197 -9.489 1.00 0.00 H new ATOM 0 HA LEU A 44 4.518 3.717 -11.787 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.278 2.653 -11.906 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.548 4.086 -11.208 1.00 0.00 H new ATOM 0 HG LEU A 44 2.330 5.389 -13.213 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.959 4.130 -15.231 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.147 3.924 -13.922 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.983 2.626 -14.279 1.00 0.00 H new ATOM 0 HD21 LEU A 44 0.582 4.503 -14.712 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.504 3.019 -13.734 1.00 0.00 H new ATOM 0 HD23 LEU A 44 0.029 4.579 -13.022 1.00 0.00 H new ATOM 667 N THR A 45 3.033 6.226 -10.228 1.00 0.00 N ATOM 668 CA THR A 45 2.945 7.679 -10.161 1.00 0.00 C ATOM 669 C THR A 45 3.868 8.240 -9.080 1.00 0.00 C ATOM 670 O THR A 45 4.074 9.451 -8.978 1.00 0.00 O ATOM 671 CB THR A 45 1.489 8.121 -9.892 1.00 0.00 C ATOM 672 OG1 THR A 45 0.601 7.352 -10.716 1.00 0.00 O ATOM 673 CG2 THR A 45 1.293 9.600 -10.192 1.00 0.00 C ATOM 0 H THR A 45 2.438 5.737 -9.560 1.00 0.00 H new ATOM 0 HA THR A 45 3.265 8.076 -11.124 1.00 0.00 H new ATOM 0 HB THR A 45 1.272 7.954 -8.837 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.324 7.628 -10.547 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.258 9.878 -9.992 1.00 0.00 H new ATOM 0 HG22 THR A 45 1.956 10.191 -9.559 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.525 9.793 -11.240 1.00 0.00 H new ATOM 681 N GLN A 46 4.438 7.331 -8.284 1.00 0.00 N ATOM 682 CA GLN A 46 5.323 7.695 -7.181 1.00 0.00 C ATOM 683 C GLN A 46 4.555 8.540 -6.171 1.00 0.00 C ATOM 684 O GLN A 46 5.071 9.502 -5.600 1.00 0.00 O ATOM 685 CB GLN A 46 6.564 8.418 -7.718 1.00 0.00 C ATOM 686 CG GLN A 46 7.285 7.608 -8.785 1.00 0.00 C ATOM 687 CD GLN A 46 8.396 8.372 -9.482 1.00 0.00 C ATOM 688 OE1 GLN A 46 8.670 8.150 -10.662 1.00 0.00 O ATOM 689 NE2 GLN A 46 9.058 9.264 -8.759 1.00 0.00 N ATOM 0 H GLN A 46 4.298 6.326 -8.388 1.00 0.00 H new ATOM 0 HA GLN A 46 5.670 6.798 -6.669 1.00 0.00 H new ATOM 0 HB2 GLN A 46 6.269 9.382 -8.133 1.00 0.00 H new ATOM 0 HB3 GLN A 46 7.248 8.621 -6.894 1.00 0.00 H new ATOM 0 HG2 GLN A 46 7.704 6.712 -8.327 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.561 7.277 -9.529 1.00 0.00 H new ATOM 0 HE21 GLN A 46 8.803 9.421 -7.784 1.00 0.00 H new ATOM 0 HE22 GLN A 46 9.823 9.793 -9.178 1.00 0.00 H new ATOM 698 N GLN A 47 3.312 8.128 -5.958 1.00 0.00 N ATOM 699 CA GLN A 47 2.346 8.858 -5.169 1.00 0.00 C ATOM 700 C GLN A 47 2.041 8.101 -3.872 1.00 0.00 C ATOM 701 O GLN A 47 2.377 6.927 -3.747 1.00 0.00 O ATOM 702 CB GLN A 47 1.093 9.002 -6.033 1.00 0.00 C ATOM 703 CG GLN A 47 -0.133 9.483 -5.306 1.00 0.00 C ATOM 704 CD GLN A 47 -1.367 9.484 -6.185 1.00 0.00 C ATOM 705 OE1 GLN A 47 -2.103 8.500 -6.250 1.00 0.00 O ATOM 706 NE2 GLN A 47 -1.587 10.583 -6.885 1.00 0.00 N ATOM 0 H GLN A 47 2.946 7.256 -6.341 1.00 0.00 H new ATOM 0 HA GLN A 47 2.726 9.839 -4.882 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.309 9.695 -6.846 1.00 0.00 H new ATOM 0 HB3 GLN A 47 0.871 8.036 -6.487 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.310 8.847 -4.438 1.00 0.00 H new ATOM 0 HG3 GLN A 47 0.043 10.491 -4.932 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -0.952 11.377 -6.802 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -2.392 10.638 -7.509 1.00 0.00 H new ATOM 715 N TYR A 48 1.404 8.764 -2.917 1.00 0.00 N ATOM 716 CA TYR A 48 1.064 8.133 -1.649 1.00 0.00 C ATOM 717 C TYR A 48 -0.439 8.124 -1.421 1.00 0.00 C ATOM 718 O TYR A 48 -1.137 9.106 -1.689 1.00 0.00 O ATOM 719 CB TYR A 48 1.767 8.818 -0.480 1.00 0.00 C ATOM 720 CG TYR A 48 3.191 8.356 -0.293 1.00 0.00 C ATOM 721 CD1 TYR A 48 4.215 8.813 -1.115 1.00 0.00 C ATOM 722 CD2 TYR A 48 3.505 7.450 0.706 1.00 0.00 C ATOM 723 CE1 TYR A 48 5.514 8.373 -0.940 1.00 0.00 C ATOM 724 CE2 TYR A 48 4.796 7.008 0.890 1.00 0.00 C ATOM 725 CZ TYR A 48 5.798 7.470 0.064 1.00 0.00 C ATOM 726 OH TYR A 48 7.087 7.026 0.242 1.00 0.00 O ATOM 0 H TYR A 48 1.112 9.738 -2.996 1.00 0.00 H new ATOM 0 HA TYR A 48 1.411 7.101 -1.702 1.00 0.00 H new ATOM 0 HB2 TYR A 48 1.759 9.896 -0.640 1.00 0.00 H new ATOM 0 HB3 TYR A 48 1.206 8.628 0.435 1.00 0.00 H new ATOM 0 HD1 TYR A 48 3.993 9.521 -1.900 1.00 0.00 H new ATOM 0 HD2 TYR A 48 2.722 7.083 1.353 1.00 0.00 H new ATOM 0 HE1 TYR A 48 6.301 8.734 -1.585 1.00 0.00 H new ATOM 0 HE2 TYR A 48 5.022 6.304 1.677 1.00 0.00 H new ATOM 0 HH TYR A 48 7.715 7.725 -0.037 1.00 0.00 H new ATOM 736 N LEU A 49 -0.920 7.008 -0.908 1.00 0.00 N ATOM 737 CA LEU A 49 -2.340 6.790 -0.699 1.00 0.00 C ATOM 738 C LEU A 49 -2.565 6.171 0.666 1.00 0.00 C ATOM 739 O LEU A 49 -1.611 5.833 1.361 1.00 0.00 O ATOM 740 CB LEU A 49 -2.896 5.848 -1.771 1.00 0.00 C ATOM 741 CG LEU A 49 -2.742 6.332 -3.211 1.00 0.00 C ATOM 742 CD1 LEU A 49 -2.841 5.169 -4.179 1.00 0.00 C ATOM 743 CD2 LEU A 49 -3.800 7.372 -3.529 1.00 0.00 C ATOM 0 H LEU A 49 -0.335 6.223 -0.623 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.853 7.750 -0.761 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -2.400 4.882 -1.675 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -3.955 5.683 -1.572 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.757 6.786 -3.319 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.729 5.535 -5.200 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -2.053 4.448 -3.963 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -3.813 4.687 -4.071 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.680 7.710 -4.558 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -4.790 6.934 -3.404 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -3.691 8.221 -2.854 1.00 0.00 H new ATOM 755 N TYR A 50 -3.817 6.020 1.040 1.00 0.00 N ATOM 756 CA TYR A 50 -4.162 5.310 2.256 1.00 0.00 C ATOM 757 C TYR A 50 -5.517 4.655 2.089 1.00 0.00 C ATOM 758 O TYR A 50 -6.381 5.174 1.375 1.00 0.00 O ATOM 759 CB TYR A 50 -4.153 6.245 3.479 1.00 0.00 C ATOM 760 CG TYR A 50 -5.191 7.353 3.458 1.00 0.00 C ATOM 761 CD1 TYR A 50 -6.407 7.200 4.113 1.00 0.00 C ATOM 762 CD2 TYR A 50 -4.949 8.552 2.801 1.00 0.00 C ATOM 763 CE1 TYR A 50 -7.346 8.211 4.120 1.00 0.00 C ATOM 764 CE2 TYR A 50 -5.885 9.568 2.801 1.00 0.00 C ATOM 765 CZ TYR A 50 -7.082 9.392 3.460 1.00 0.00 C ATOM 766 OH TYR A 50 -8.019 10.402 3.470 1.00 0.00 O ATOM 0 H TYR A 50 -4.616 6.380 0.519 1.00 0.00 H new ATOM 0 HA TYR A 50 -3.410 4.542 2.435 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.305 5.644 4.376 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.165 6.697 3.562 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.621 6.274 4.625 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.013 8.693 2.281 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -8.283 8.078 4.640 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -5.679 10.495 2.287 1.00 0.00 H new ATOM 0 HH TYR A 50 -7.680 11.168 2.961 1.00 0.00 H new ATOM 776 N TRP A 51 -5.695 3.507 2.712 1.00 0.00 N ATOM 777 CA TRP A 51 -6.962 2.811 2.638 1.00 0.00 C ATOM 778 C TRP A 51 -7.958 3.431 3.602 1.00 0.00 C ATOM 779 O TRP A 51 -7.784 3.363 4.822 1.00 0.00 O ATOM 780 CB TRP A 51 -6.800 1.319 2.939 1.00 0.00 C ATOM 781 CG TRP A 51 -8.115 0.605 3.012 1.00 0.00 C ATOM 782 CD1 TRP A 51 -8.800 0.264 4.140 1.00 0.00 C ATOM 783 CD2 TRP A 51 -8.916 0.162 1.909 1.00 0.00 C ATOM 784 NE1 TRP A 51 -9.978 -0.353 3.812 1.00 0.00 N ATOM 785 CE2 TRP A 51 -10.072 -0.431 2.447 1.00 0.00 C ATOM 786 CE3 TRP A 51 -8.769 0.214 0.521 1.00 0.00 C ATOM 787 CZ2 TRP A 51 -11.070 -0.974 1.646 1.00 0.00 C ATOM 788 CZ3 TRP A 51 -9.761 -0.326 -0.273 1.00 0.00 C ATOM 789 CH2 TRP A 51 -10.900 -0.909 0.292 1.00 0.00 C ATOM 0 H TRP A 51 -4.982 3.039 3.272 1.00 0.00 H new ATOM 0 HA TRP A 51 -7.337 2.910 1.619 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -6.183 0.860 2.166 1.00 0.00 H new ATOM 0 HB3 TRP A 51 -6.271 1.197 3.884 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -8.462 0.453 5.148 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -10.672 -0.698 4.475 1.00 0.00 H new ATOM 0 HE3 TRP A 51 -7.895 0.668 0.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -11.948 -1.431 2.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -9.656 -0.298 -1.348 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -11.662 -1.317 -0.356 1.00 0.00 H new ATOM 800 N ASP A 52 -8.987 4.046 3.052 1.00 0.00 N ATOM 801 CA ASP A 52 -10.068 4.577 3.860 1.00 0.00 C ATOM 802 C ASP A 52 -11.151 3.516 3.998 1.00 0.00 C ATOM 803 O ASP A 52 -11.774 3.125 3.014 1.00 0.00 O ATOM 804 CB ASP A 52 -10.633 5.864 3.240 1.00 0.00 C ATOM 805 CG ASP A 52 -11.717 6.498 4.089 1.00 0.00 C ATOM 806 OD1 ASP A 52 -12.823 5.937 4.162 1.00 0.00 O ATOM 807 OD2 ASP A 52 -11.479 7.582 4.656 1.00 0.00 O ATOM 0 H ASP A 52 -9.097 4.190 2.048 1.00 0.00 H new ATOM 0 HA ASP A 52 -9.688 4.833 4.849 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -9.823 6.580 3.099 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -11.036 5.640 2.252 1.00 0.00 H new ATOM 812 N GLY A 53 -11.361 3.043 5.222 1.00 0.00 N ATOM 813 CA GLY A 53 -12.280 1.941 5.455 1.00 0.00 C ATOM 814 C GLY A 53 -13.731 2.365 5.402 1.00 0.00 C ATOM 815 O GLY A 53 -14.628 1.526 5.317 1.00 0.00 O ATOM 0 H GLY A 53 -10.909 3.405 6.062 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -12.106 1.165 4.710 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -12.071 1.500 6.429 1.00 0.00 H new ATOM 819 N GLU A 54 -13.959 3.665 5.450 1.00 0.00 N ATOM 820 CA GLU A 54 -15.302 4.217 5.377 1.00 0.00 C ATOM 821 C GLU A 54 -15.774 4.235 3.928 1.00 0.00 C ATOM 822 O GLU A 54 -16.878 3.788 3.606 1.00 0.00 O ATOM 823 CB GLU A 54 -15.302 5.639 5.951 1.00 0.00 C ATOM 824 CG GLU A 54 -16.588 6.408 5.716 1.00 0.00 C ATOM 825 CD GLU A 54 -16.438 7.878 6.045 1.00 0.00 C ATOM 826 OE1 GLU A 54 -16.892 8.302 7.127 1.00 0.00 O ATOM 827 OE2 GLU A 54 -15.857 8.618 5.223 1.00 0.00 O ATOM 0 H GLU A 54 -13.223 4.366 5.540 1.00 0.00 H new ATOM 0 HA GLU A 54 -15.983 3.597 5.960 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -15.116 5.585 7.024 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -14.474 6.196 5.511 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -16.891 6.299 4.675 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -17.383 5.979 6.326 1.00 0.00 H new ATOM 834 N LYS A 55 -14.914 4.740 3.057 1.00 0.00 N ATOM 835 CA LYS A 55 -15.230 4.874 1.642 1.00 0.00 C ATOM 836 C LYS A 55 -14.872 3.602 0.886 1.00 0.00 C ATOM 837 O LYS A 55 -15.371 3.362 -0.215 1.00 0.00 O ATOM 838 CB LYS A 55 -14.451 6.051 1.061 1.00 0.00 C ATOM 839 CG LYS A 55 -14.589 7.320 1.879 1.00 0.00 C ATOM 840 CD LYS A 55 -13.514 8.325 1.525 1.00 0.00 C ATOM 841 CE LYS A 55 -13.575 9.543 2.426 1.00 0.00 C ATOM 842 NZ LYS A 55 -13.516 9.178 3.869 1.00 0.00 N ATOM 0 H LYS A 55 -13.981 5.067 3.309 1.00 0.00 H new ATOM 0 HA LYS A 55 -16.301 5.048 1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -13.397 5.783 0.993 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -14.797 6.242 0.045 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -15.571 7.760 1.708 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -14.529 7.079 2.940 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.534 7.856 1.611 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -13.630 8.633 0.486 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.747 10.211 2.188 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -14.495 10.093 2.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -13.373 10.036 4.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.408 8.722 4.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -12.726 8.521 4.029 1.00 0.00 H new ATOM 856 N GLU A 56 -14.011 2.796 1.506 1.00 0.00 N ATOM 857 CA GLU A 56 -13.520 1.554 0.918 1.00 0.00 C ATOM 858 C GLU A 56 -12.799 1.832 -0.403 1.00 0.00 C ATOM 859 O GLU A 56 -13.204 1.363 -1.468 1.00 0.00 O ATOM 860 CB GLU A 56 -14.666 0.546 0.745 1.00 0.00 C ATOM 861 CG GLU A 56 -15.286 0.119 2.070 1.00 0.00 C ATOM 862 CD GLU A 56 -16.522 -0.743 1.903 1.00 0.00 C ATOM 863 OE1 GLU A 56 -16.429 -1.975 2.085 1.00 0.00 O ATOM 864 OE2 GLU A 56 -17.598 -0.190 1.599 1.00 0.00 O ATOM 0 H GLU A 56 -13.634 2.988 2.434 1.00 0.00 H new ATOM 0 HA GLU A 56 -12.794 1.107 1.598 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -15.438 0.986 0.114 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -14.292 -0.335 0.224 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -14.544 -0.430 2.650 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -15.546 1.008 2.645 1.00 0.00 H new ATOM 871 N THR A 57 -11.716 2.604 -0.313 1.00 0.00 N ATOM 872 CA THR A 57 -10.936 2.989 -1.480 1.00 0.00 C ATOM 873 C THR A 57 -9.574 3.539 -1.047 1.00 0.00 C ATOM 874 O THR A 57 -9.369 3.851 0.131 1.00 0.00 O ATOM 875 CB THR A 57 -11.688 4.050 -2.320 1.00 0.00 C ATOM 876 OG1 THR A 57 -10.973 4.324 -3.534 1.00 0.00 O ATOM 877 CG2 THR A 57 -11.874 5.344 -1.536 1.00 0.00 C ATOM 0 H THR A 57 -11.360 2.976 0.567 1.00 0.00 H new ATOM 0 HA THR A 57 -10.786 2.102 -2.096 1.00 0.00 H new ATOM 0 HB THR A 57 -12.671 3.646 -2.561 1.00 0.00 H new ATOM 0 HG1 THR A 57 -11.460 4.995 -4.056 1.00 0.00 H new ATOM 0 HG21 THR A 57 -12.405 6.070 -2.152 1.00 0.00 H new ATOM 0 HG22 THR A 57 -12.451 5.143 -0.633 1.00 0.00 H new ATOM 0 HG23 THR A 57 -10.899 5.746 -1.261 1.00 0.00 H new ATOM 885 N TYR A 58 -8.639 3.636 -1.994 1.00 0.00 N ATOM 886 CA TYR A 58 -7.332 4.216 -1.718 1.00 0.00 C ATOM 887 C TYR A 58 -7.323 5.674 -2.140 1.00 0.00 C ATOM 888 O TYR A 58 -7.318 5.996 -3.331 1.00 0.00 O ATOM 889 CB TYR A 58 -6.209 3.467 -2.442 1.00 0.00 C ATOM 890 CG TYR A 58 -6.160 1.986 -2.140 1.00 0.00 C ATOM 891 CD1 TYR A 58 -6.889 1.074 -2.895 1.00 0.00 C ATOM 892 CD2 TYR A 58 -5.377 1.499 -1.101 1.00 0.00 C ATOM 893 CE1 TYR A 58 -6.839 -0.279 -2.620 1.00 0.00 C ATOM 894 CE2 TYR A 58 -5.321 0.147 -0.822 1.00 0.00 C ATOM 895 CZ TYR A 58 -6.053 -0.738 -1.583 1.00 0.00 C ATOM 896 OH TYR A 58 -5.998 -2.084 -1.310 1.00 0.00 O ATOM 0 H TYR A 58 -8.766 3.320 -2.955 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.151 4.132 -0.646 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.329 3.604 -3.517 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.253 3.914 -2.169 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -7.504 1.429 -3.709 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -4.802 2.189 -0.501 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -7.413 -0.975 -3.214 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -4.706 -0.214 -0.011 1.00 0.00 H new ATOM 0 HH TYR A 58 -5.399 -2.240 -0.551 1.00 0.00 H new ATOM 906 N VAL A 59 -7.321 6.545 -1.157 1.00 0.00 N ATOM 907 CA VAL A 59 -7.384 7.974 -1.395 1.00 0.00 C ATOM 908 C VAL A 59 -6.028 8.613 -1.130 1.00 0.00 C ATOM 909 O VAL A 59 -5.278 8.148 -0.273 1.00 0.00 O ATOM 910 CB VAL A 59 -8.473 8.636 -0.520 1.00 0.00 C ATOM 911 CG1 VAL A 59 -9.824 8.563 -1.218 1.00 0.00 C ATOM 912 CG2 VAL A 59 -8.556 7.960 0.838 1.00 0.00 C ATOM 0 H VAL A 59 -7.276 6.287 -0.171 1.00 0.00 H new ATOM 0 HA VAL A 59 -7.650 8.133 -2.440 1.00 0.00 H new ATOM 0 HB VAL A 59 -8.203 9.682 -0.372 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -10.583 9.032 -0.592 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -9.768 9.084 -2.174 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -10.089 7.520 -1.389 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -9.329 8.442 1.438 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -8.803 6.907 0.706 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -7.596 8.046 1.347 1.00 0.00 H new ATOM 922 N PRO A 60 -5.682 9.662 -1.894 1.00 0.00 N ATOM 923 CA PRO A 60 -4.372 10.320 -1.802 1.00 0.00 C ATOM 924 C PRO A 60 -4.162 11.018 -0.466 1.00 0.00 C ATOM 925 O PRO A 60 -4.979 11.837 -0.042 1.00 0.00 O ATOM 926 CB PRO A 60 -4.402 11.345 -2.939 1.00 0.00 C ATOM 927 CG PRO A 60 -5.850 11.601 -3.171 1.00 0.00 C ATOM 928 CD PRO A 60 -6.540 10.294 -2.909 1.00 0.00 C ATOM 0 HA PRO A 60 -3.555 9.602 -1.879 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.876 12.259 -2.663 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -3.919 10.957 -3.836 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -6.221 12.380 -2.506 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -6.029 11.941 -4.191 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.556 10.441 -2.543 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -6.611 9.687 -3.812 1.00 0.00 H new ATOM 936 N ALA A 61 -3.052 10.709 0.184 1.00 0.00 N ATOM 937 CA ALA A 61 -2.743 11.278 1.490 1.00 0.00 C ATOM 938 C ALA A 61 -1.933 12.564 1.350 1.00 0.00 C ATOM 939 O ALA A 61 -1.056 12.838 2.169 1.00 0.00 O ATOM 940 CB ALA A 61 -1.986 10.266 2.333 1.00 0.00 C ATOM 0 H ALA A 61 -2.346 10.065 -0.172 1.00 0.00 H new ATOM 0 HA ALA A 61 -3.681 11.524 1.987 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.760 10.700 3.307 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -2.598 9.374 2.467 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -1.057 9.997 1.831 1.00 0.00 H new