USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 381 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 16 GLN : amide:sc= -5.3! K(o=-4.7!,f=0.58) USER MOD Set 1.2: A 24 THR OG1 : rot 68:sc= 0.652 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 125:sc= 0.0942 USER MOD Single : A 18 LYS NZ :NH3+ -146:sc= 1.19 (180deg=0.431) USER MOD Single : A 19 SER OG : rot -104:sc= 1.27 USER MOD Single : A 25 MET CE :methyl 141:sc= -0.019 (180deg=-1.22) USER MOD Single : A 26 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00798) USER MOD Single : A 27 LYS NZ :NH3+ -162:sc= 1.33 (180deg=1.14) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -4.96! K(o=-5!,f=-2.8) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -1 X(o=-1,f=-1.1) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -112:sc= -0.0133 (180deg=-0.252) USER MOD Single : A 47 ASN : amide:sc= -1.72! C(o=-1.7!,f=-6.5!) USER MOD Single : A 50 GLN : amide:sc= 0.719 K(o=0.72,f=-0.61) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.745) USER MOD ----------------------------------------------------------------- ATOM 94 N LEU A 8 -8.958 1.450 -1.580 1.00 0.38 N ATOM 95 CA LEU A 8 -8.036 2.158 -2.468 1.00 0.31 C ATOM 96 C LEU A 8 -7.128 3.118 -1.700 1.00 0.29 C ATOM 97 O LEU A 8 -7.584 3.968 -0.931 1.00 0.42 O ATOM 98 CB LEU A 8 -8.779 2.909 -3.579 1.00 0.33 C ATOM 99 CG LEU A 8 -9.533 2.032 -4.585 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.330 2.901 -5.542 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.571 1.143 -5.365 1.00 0.65 C ATOM 0 HA LEU A 8 -7.410 1.395 -2.931 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.490 3.593 -3.117 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -8.059 3.519 -4.125 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.217 1.390 -4.030 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -10.861 2.267 -6.252 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -11.048 3.497 -4.980 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -9.653 3.563 -6.082 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -9.132 0.531 -6.071 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -7.860 1.765 -5.909 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -8.032 0.496 -4.673 1.00 0.65 H new ATOM 112 N VAL A 9 -5.832 2.967 -1.906 1.00 0.16 N ATOM 113 CA VAL A 9 -4.858 3.894 -1.358 1.00 0.14 C ATOM 114 C VAL A 9 -4.015 4.478 -2.469 1.00 0.12 C ATOM 115 O VAL A 9 -3.672 3.796 -3.437 1.00 0.15 O ATOM 116 CB VAL A 9 -3.930 3.260 -0.295 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.611 3.206 1.063 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.487 1.870 -0.723 1.00 0.15 C ATOM 0 H VAL A 9 -5.428 2.206 -2.452 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.431 4.674 -0.857 1.00 0.14 H new ATOM 0 HB VAL A 9 -3.046 3.891 -0.207 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -3.936 2.756 1.791 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -4.867 4.216 1.382 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.519 2.607 0.991 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.835 1.445 0.040 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.362 1.232 -0.850 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.946 1.935 -1.667 1.00 0.15 H new ATOM 128 N LEU A 10 -3.694 5.743 -2.329 1.00 0.11 N ATOM 129 CA LEU A 10 -2.923 6.447 -3.326 1.00 0.10 C ATOM 130 C LEU A 10 -1.468 6.549 -2.889 1.00 0.08 C ATOM 131 O LEU A 10 -1.166 7.102 -1.828 1.00 0.10 O ATOM 132 CB LEU A 10 -3.538 7.833 -3.567 1.00 0.12 C ATOM 133 CG LEU A 10 -2.590 8.895 -4.115 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.250 8.610 -5.569 1.00 0.16 C ATOM 135 CD2 LEU A 10 -3.190 10.283 -3.957 1.00 0.17 C ATOM 0 H LEU A 10 -3.959 6.311 -1.524 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.947 5.895 -4.266 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.371 7.724 -4.261 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.953 8.194 -2.626 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.665 8.861 -3.539 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.573 9.379 -5.942 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.769 7.635 -5.646 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.164 8.612 -6.163 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.498 11.026 -4.354 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -4.132 10.336 -4.503 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.371 10.483 -2.901 1.00 0.17 H new ATOM 146 N ALA A 11 -0.579 5.977 -3.690 1.00 0.07 N ATOM 147 CA ALA A 11 0.846 6.041 -3.418 1.00 0.08 C ATOM 148 C ALA A 11 1.357 7.462 -3.634 1.00 0.08 C ATOM 149 O ALA A 11 1.359 7.964 -4.758 1.00 0.10 O ATOM 150 CB ALA A 11 1.593 5.053 -4.305 1.00 0.10 C ATOM 0 H ALA A 11 -0.823 5.462 -4.536 1.00 0.07 H new ATOM 0 HA ALA A 11 1.024 5.768 -2.378 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.661 5.109 -4.093 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.236 4.043 -4.105 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.418 5.299 -5.352 1.00 0.10 H new ATOM 156 N LEU A 12 1.766 8.114 -2.551 1.00 0.11 N ATOM 157 CA LEU A 12 2.240 9.494 -2.622 1.00 0.11 C ATOM 158 C LEU A 12 3.698 9.531 -3.032 1.00 0.11 C ATOM 159 O LEU A 12 4.113 10.367 -3.836 1.00 0.11 O ATOM 160 CB LEU A 12 2.091 10.186 -1.267 1.00 0.15 C ATOM 161 CG LEU A 12 0.708 10.083 -0.621 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.757 10.605 0.806 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.324 10.849 -1.438 1.00 0.15 C ATOM 0 H LEU A 12 1.779 7.711 -1.614 1.00 0.11 H new ATOM 0 HA LEU A 12 1.636 10.016 -3.364 1.00 0.11 H new ATOM 0 HB2 LEU A 12 2.825 9.764 -0.581 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.338 11.241 -1.389 1.00 0.15 H new ATOM 0 HG LEU A 12 0.411 9.034 -0.598 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.233 10.527 1.256 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.467 10.014 1.385 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.072 11.648 0.801 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.301 10.764 -0.962 1.00 0.15 H new ATOM 0 HD22 LEU A 12 -0.038 11.899 -1.493 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.373 10.433 -2.444 1.00 0.15 H new ATOM 174 N TYR A 13 4.470 8.621 -2.467 1.00 0.14 N ATOM 175 CA TYR A 13 5.896 8.582 -2.700 1.00 0.13 C ATOM 176 C TYR A 13 6.263 7.225 -3.285 1.00 0.15 C ATOM 177 O TYR A 13 5.527 6.253 -3.099 1.00 0.21 O ATOM 178 CB TYR A 13 6.659 8.817 -1.385 1.00 0.15 C ATOM 179 CG TYR A 13 6.023 9.844 -0.458 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.639 11.089 -0.941 1.00 0.20 C ATOM 181 CD2 TYR A 13 5.795 9.573 0.887 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.056 12.033 -0.116 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.213 10.511 1.719 1.00 0.25 C ATOM 184 CZ TYR A 13 4.873 11.710 1.267 1.00 0.24 C ATOM 185 OH TYR A 13 4.267 12.677 2.046 1.00 0.28 O ATOM 0 H TYR A 13 4.126 7.895 -1.839 1.00 0.14 H new ATOM 0 HA TYR A 13 6.173 9.370 -3.400 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.741 7.869 -0.854 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.673 9.139 -1.621 1.00 0.15 H new ATOM 0 HD1 TYR A 13 5.799 11.324 -1.983 1.00 0.20 H new ATOM 0 HD2 TYR A 13 6.078 8.611 1.289 1.00 0.21 H new ATOM 0 HE1 TYR A 13 4.746 12.991 -0.505 1.00 0.23 H new ATOM 0 HE2 TYR A 13 5.032 10.263 2.754 1.00 0.25 H new ATOM 0 HH TYR A 13 4.191 12.354 2.968 1.00 0.28 H new ATOM 194 N ASP A 14 7.381 7.151 -3.992 1.00 0.15 N ATOM 195 CA ASP A 14 7.801 5.899 -4.588 1.00 0.17 C ATOM 196 C ASP A 14 8.577 5.083 -3.568 1.00 0.15 C ATOM 197 O ASP A 14 9.407 5.612 -2.829 1.00 0.27 O ATOM 198 CB ASP A 14 8.611 6.122 -5.876 1.00 0.24 C ATOM 199 CG ASP A 14 9.825 7.023 -5.715 1.00 0.78 C ATOM 200 OD1 ASP A 14 10.890 6.525 -5.294 1.00 1.47 O ATOM 201 OD2 ASP A 14 9.728 8.223 -6.058 1.00 0.97 O ATOM 0 H ASP A 14 8.007 7.938 -4.164 1.00 0.15 H new ATOM 0 HA ASP A 14 6.913 5.338 -4.879 1.00 0.17 H new ATOM 0 HB2 ASP A 14 8.941 5.154 -6.253 1.00 0.24 H new ATOM 0 HB3 ASP A 14 7.954 6.552 -6.632 1.00 0.24 H new ATOM 205 N TYR A 15 8.280 3.796 -3.506 1.00 0.10 N ATOM 206 CA TYR A 15 8.806 2.957 -2.446 1.00 0.10 C ATOM 207 C TYR A 15 9.429 1.684 -3.001 1.00 0.11 C ATOM 208 O TYR A 15 8.937 1.111 -3.977 1.00 0.18 O ATOM 209 CB TYR A 15 7.685 2.600 -1.469 1.00 0.10 C ATOM 210 CG TYR A 15 8.170 1.978 -0.185 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.895 2.712 0.744 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.897 0.649 0.097 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.342 2.133 1.917 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.335 0.063 1.261 1.00 0.17 C ATOM 215 CZ TYR A 15 9.065 0.862 2.196 1.00 0.19 C ATOM 216 OH TYR A 15 9.502 0.208 3.329 1.00 0.22 O ATOM 0 H TYR A 15 7.680 3.312 -4.174 1.00 0.10 H new ATOM 0 HA TYR A 15 9.586 3.515 -1.927 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.120 3.502 -1.234 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.996 1.911 -1.958 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.113 3.751 0.547 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.330 0.063 -0.611 1.00 0.14 H new ATOM 0 HE1 TYR A 15 9.922 2.719 2.614 1.00 0.19 H new ATOM 0 HE2 TYR A 15 8.132 -0.978 1.465 1.00 0.17 H new ATOM 0 HH TYR A 15 8.734 -0.177 3.801 1.00 0.22 H new ATOM 225 N GLN A 16 10.507 1.244 -2.366 1.00 0.17 N ATOM 226 CA GLN A 16 11.164 0.006 -2.738 1.00 0.19 C ATOM 227 C GLN A 16 11.267 -0.939 -1.552 1.00 0.19 C ATOM 228 O GLN A 16 11.876 -0.615 -0.531 1.00 0.24 O ATOM 229 CB GLN A 16 12.550 0.272 -3.332 1.00 0.25 C ATOM 230 CG GLN A 16 12.554 0.299 -4.854 1.00 0.78 C ATOM 231 CD GLN A 16 12.391 -1.083 -5.476 1.00 0.50 C ATOM 232 OE1 GLN A 16 12.846 -1.325 -6.594 1.00 0.50 O ATOM 233 NE2 GLN A 16 11.767 -2.006 -4.751 1.00 0.45 N ATOM 0 H GLN A 16 10.945 1.733 -1.585 1.00 0.17 H new ATOM 0 HA GLN A 16 10.552 -0.472 -3.503 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.922 1.225 -2.957 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.240 -0.498 -2.987 1.00 0.25 H new ATOM 0 HG2 GLN A 16 11.748 0.945 -5.202 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.489 0.740 -5.201 1.00 0.78 H new ATOM 0 HE21 GLN A 16 11.403 -1.769 -3.828 1.00 0.45 H new ATOM 0 HE22 GLN A 16 11.653 -2.951 -5.118 1.00 0.45 H new ATOM 240 N GLU A 17 10.643 -2.099 -1.705 1.00 0.19 N ATOM 241 CA GLU A 17 10.670 -3.144 -0.693 1.00 0.21 C ATOM 242 C GLU A 17 12.097 -3.639 -0.453 1.00 0.29 C ATOM 243 O GLU A 17 12.844 -3.904 -1.399 1.00 0.33 O ATOM 244 CB GLU A 17 9.774 -4.310 -1.136 1.00 0.20 C ATOM 245 CG GLU A 17 10.308 -5.077 -2.335 1.00 0.24 C ATOM 246 CD GLU A 17 9.298 -6.028 -2.937 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.399 -5.560 -3.664 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.387 -7.245 -2.666 1.00 0.48 O ATOM 0 H GLU A 17 10.103 -2.341 -2.536 1.00 0.19 H new ATOM 0 HA GLU A 17 10.295 -2.731 0.244 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.653 -5.000 -0.301 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.784 -3.923 -1.376 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.628 -4.367 -3.098 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.191 -5.640 -2.033 1.00 0.24 H new ATOM 253 N LYS A 18 12.490 -3.728 0.810 1.00 0.35 N ATOM 254 CA LYS A 18 13.777 -4.311 1.162 1.00 0.46 C ATOM 255 C LYS A 18 13.615 -5.779 1.573 1.00 0.44 C ATOM 256 O LYS A 18 14.547 -6.573 1.450 1.00 0.57 O ATOM 257 CB LYS A 18 14.435 -3.506 2.285 1.00 0.58 C ATOM 258 CG LYS A 18 13.688 -3.590 3.592 1.00 1.30 C ATOM 259 CD LYS A 18 14.358 -2.780 4.686 1.00 1.26 C ATOM 260 CE LYS A 18 13.554 -2.822 5.975 1.00 2.20 C ATOM 261 NZ LYS A 18 12.144 -2.402 5.765 1.00 3.04 N ATOM 0 H LYS A 18 11.939 -3.405 1.605 1.00 0.35 H new ATOM 0 HA LYS A 18 14.423 -4.275 0.285 1.00 0.46 H new ATOM 0 HB2 LYS A 18 15.453 -3.865 2.432 1.00 0.58 H new ATOM 0 HB3 LYS A 18 14.506 -2.462 1.981 1.00 0.58 H new ATOM 0 HG2 LYS A 18 12.668 -3.232 3.450 1.00 1.30 H new ATOM 0 HG3 LYS A 18 13.620 -4.632 3.904 1.00 1.30 H new ATOM 0 HD2 LYS A 18 15.360 -3.168 4.867 1.00 1.26 H new ATOM 0 HD3 LYS A 18 14.471 -1.746 4.359 1.00 1.26 H new ATOM 0 HE2 LYS A 18 13.574 -3.833 6.382 1.00 2.20 H new ATOM 0 HE3 LYS A 18 14.020 -2.171 6.714 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 11.802 -1.901 6.610 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 12.089 -1.770 4.941 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 11.553 -3.241 5.597 1.00 3.04 H new ATOM 271 N SER A 19 12.427 -6.136 2.042 1.00 0.39 N ATOM 272 CA SER A 19 12.138 -7.498 2.453 1.00 0.40 C ATOM 273 C SER A 19 10.971 -8.030 1.625 1.00 0.36 C ATOM 274 O SER A 19 10.154 -7.244 1.147 1.00 0.29 O ATOM 275 CB SER A 19 11.804 -7.524 3.952 1.00 0.42 C ATOM 276 OG SER A 19 10.598 -6.830 4.223 1.00 0.85 O ATOM 0 H SER A 19 11.643 -5.492 2.147 1.00 0.39 H new ATOM 0 HA SER A 19 13.007 -8.134 2.286 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.715 -8.557 4.289 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.620 -7.073 4.517 1.00 0.42 H new ATOM 0 HG SER A 19 10.804 -5.959 4.622 1.00 0.85 H new ATOM 281 N PRO A 20 10.889 -9.356 1.401 1.00 0.45 N ATOM 282 CA PRO A 20 9.793 -9.960 0.624 1.00 0.48 C ATOM 283 C PRO A 20 8.418 -9.792 1.280 1.00 0.42 C ATOM 284 O PRO A 20 7.402 -10.187 0.710 1.00 0.66 O ATOM 285 CB PRO A 20 10.171 -11.443 0.549 1.00 0.62 C ATOM 286 CG PRO A 20 11.114 -11.658 1.680 1.00 0.63 C ATOM 287 CD PRO A 20 11.868 -10.367 1.836 1.00 0.56 C ATOM 0 HA PRO A 20 9.692 -9.479 -0.349 1.00 0.48 H new ATOM 0 HB2 PRO A 20 9.291 -12.080 0.642 1.00 0.62 H new ATOM 0 HB3 PRO A 20 10.639 -11.683 -0.406 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.577 -11.910 2.594 1.00 0.63 H new ATOM 0 HG3 PRO A 20 11.793 -12.485 1.471 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.183 -10.206 2.867 1.00 0.56 H new ATOM 0 HD3 PRO A 20 12.768 -10.348 1.221 1.00 0.56 H new ATOM 292 N ALA A 21 8.392 -9.217 2.477 1.00 0.28 N ATOM 293 CA ALA A 21 7.139 -8.942 3.163 1.00 0.24 C ATOM 294 C ALA A 21 6.633 -7.551 2.802 1.00 0.20 C ATOM 295 O ALA A 21 5.492 -7.192 3.092 1.00 0.28 O ATOM 296 CB ALA A 21 7.319 -9.072 4.665 1.00 0.27 C ATOM 0 H ALA A 21 9.226 -8.933 2.991 1.00 0.28 H new ATOM 0 HA ALA A 21 6.397 -9.673 2.841 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.373 -8.863 5.164 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.641 -10.085 4.907 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.073 -8.361 5.004 1.00 0.27 H new ATOM 302 N GLU A 22 7.499 -6.777 2.165 1.00 0.13 N ATOM 303 CA GLU A 22 7.164 -5.441 1.704 1.00 0.13 C ATOM 304 C GLU A 22 6.732 -5.492 0.246 1.00 0.16 C ATOM 305 O GLU A 22 6.800 -6.545 -0.390 1.00 0.26 O ATOM 306 CB GLU A 22 8.376 -4.521 1.851 1.00 0.15 C ATOM 307 CG GLU A 22 8.707 -4.157 3.281 1.00 0.19 C ATOM 308 CD GLU A 22 10.151 -3.744 3.450 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.645 -2.922 2.653 1.00 0.29 O ATOM 310 OE2 GLU A 22 10.809 -4.248 4.383 1.00 0.47 O ATOM 0 H GLU A 22 8.456 -7.060 1.953 1.00 0.13 H new ATOM 0 HA GLU A 22 6.344 -5.051 2.308 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.243 -5.005 1.401 1.00 0.15 H new ATOM 0 HB3 GLU A 22 8.194 -3.606 1.288 1.00 0.15 H new ATOM 0 HG2 GLU A 22 8.059 -3.343 3.605 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.497 -5.009 3.928 1.00 0.19 H new ATOM 315 N VAL A 23 6.280 -4.365 -0.279 1.00 0.15 N ATOM 316 CA VAL A 23 5.910 -4.294 -1.683 1.00 0.20 C ATOM 317 C VAL A 23 6.550 -3.085 -2.356 1.00 0.16 C ATOM 318 O VAL A 23 6.741 -2.030 -1.744 1.00 0.19 O ATOM 319 CB VAL A 23 4.363 -4.270 -1.889 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.630 -4.388 -0.567 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.911 -3.019 -2.627 1.00 0.96 C ATOM 0 H VAL A 23 6.161 -3.495 0.240 1.00 0.15 H new ATOM 0 HA VAL A 23 6.289 -5.202 -2.152 1.00 0.20 H new ATOM 0 HB VAL A 23 4.113 -5.135 -2.504 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.555 -4.368 -0.744 1.00 1.19 H new ATOM 0 HG12 VAL A 23 3.901 -5.326 -0.083 1.00 1.19 H new ATOM 0 HG13 VAL A 23 3.907 -3.554 0.078 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.828 -3.041 -2.750 1.00 0.96 H new ATOM 0 HG22 VAL A 23 4.193 -2.136 -2.053 1.00 0.96 H new ATOM 0 HG23 VAL A 23 4.387 -2.983 -3.607 1.00 0.96 H new ATOM 331 N THR A 24 6.905 -3.269 -3.614 1.00 0.17 N ATOM 332 CA THR A 24 7.397 -2.192 -4.449 1.00 0.16 C ATOM 333 C THR A 24 6.226 -1.458 -5.095 1.00 0.13 C ATOM 334 O THR A 24 5.383 -2.077 -5.746 1.00 0.16 O ATOM 335 CB THR A 24 8.326 -2.728 -5.553 1.00 0.23 C ATOM 336 OG1 THR A 24 9.377 -3.504 -4.969 1.00 0.29 O ATOM 337 CG2 THR A 24 8.921 -1.588 -6.367 1.00 0.24 C ATOM 0 H THR A 24 6.860 -4.172 -4.086 1.00 0.17 H new ATOM 0 HA THR A 24 7.962 -1.507 -3.816 1.00 0.16 H new ATOM 0 HB THR A 24 7.736 -3.356 -6.221 1.00 0.23 H new ATOM 0 HG1 THR A 24 9.003 -4.323 -4.582 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.573 -1.995 -7.140 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.119 -1.016 -6.833 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.498 -0.935 -5.712 1.00 0.24 H new ATOM 345 N MET A 25 6.176 -0.150 -4.910 1.00 0.12 N ATOM 346 CA MET A 25 5.087 0.649 -5.451 1.00 0.12 C ATOM 347 C MET A 25 5.622 1.955 -6.020 1.00 0.11 C ATOM 348 O MET A 25 6.596 2.514 -5.511 1.00 0.15 O ATOM 349 CB MET A 25 4.048 0.948 -4.365 1.00 0.12 C ATOM 350 CG MET A 25 4.542 1.921 -3.301 1.00 0.10 C ATOM 351 SD MET A 25 3.314 2.272 -2.035 1.00 0.14 S ATOM 352 CE MET A 25 4.166 3.548 -1.116 1.00 0.15 C ATOM 0 H MET A 25 6.875 0.382 -4.391 1.00 0.12 H new ATOM 0 HA MET A 25 4.610 0.080 -6.249 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.153 1.358 -4.833 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.757 0.014 -3.885 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.434 1.510 -2.828 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.837 2.854 -3.781 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.454 4.315 -0.812 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.629 3.112 -0.231 1.00 0.15 H new ATOM 0 HE3 MET A 25 4.936 3.996 -1.744 1.00 0.15 H new ATOM 360 N LYS A 26 4.998 2.421 -7.084 1.00 0.14 N ATOM 361 CA LYS A 26 5.338 3.710 -7.662 1.00 0.18 C ATOM 362 C LYS A 26 4.241 4.721 -7.368 1.00 0.15 C ATOM 363 O LYS A 26 3.052 4.414 -7.472 1.00 0.17 O ATOM 364 CB LYS A 26 5.566 3.596 -9.173 1.00 0.29 C ATOM 365 CG LYS A 26 7.009 3.304 -9.569 1.00 1.03 C ATOM 366 CD LYS A 26 7.898 4.521 -9.351 1.00 0.91 C ATOM 367 CE LYS A 26 9.315 4.289 -9.847 1.00 1.19 C ATOM 368 NZ LYS A 26 10.030 3.254 -9.058 1.00 1.82 N ATOM 0 H LYS A 26 4.250 1.925 -7.569 1.00 0.14 H new ATOM 0 HA LYS A 26 6.268 4.052 -7.207 1.00 0.18 H new ATOM 0 HB2 LYS A 26 4.926 2.806 -9.567 1.00 0.29 H new ATOM 0 HB3 LYS A 26 5.252 4.526 -9.647 1.00 0.29 H new ATOM 0 HG2 LYS A 26 7.387 2.465 -8.984 1.00 1.03 H new ATOM 0 HG3 LYS A 26 7.048 3.005 -10.617 1.00 1.03 H new ATOM 0 HD2 LYS A 26 7.469 5.380 -9.868 1.00 0.91 H new ATOM 0 HD3 LYS A 26 7.922 4.767 -8.289 1.00 0.91 H new ATOM 0 HE2 LYS A 26 9.285 3.987 -10.894 1.00 1.19 H new ATOM 0 HE3 LYS A 26 9.871 5.225 -9.801 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 11.008 3.169 -9.402 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 10.039 3.527 -8.055 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 9.545 2.340 -9.164 1.00 1.82 H new ATOM 378 N LYS A 27 4.648 5.922 -6.978 1.00 0.16 N ATOM 379 CA LYS A 27 3.695 6.970 -6.655 1.00 0.14 C ATOM 380 C LYS A 27 2.868 7.342 -7.875 1.00 0.13 C ATOM 381 O LYS A 27 3.344 7.294 -9.012 1.00 0.15 O ATOM 382 CB LYS A 27 4.383 8.211 -6.069 1.00 0.17 C ATOM 383 CG LYS A 27 5.021 9.149 -7.080 1.00 0.20 C ATOM 384 CD LYS A 27 6.370 8.643 -7.565 1.00 0.36 C ATOM 385 CE LYS A 27 7.232 9.772 -8.099 1.00 0.94 C ATOM 386 NZ LYS A 27 8.639 9.339 -8.308 1.00 1.04 N ATOM 0 H LYS A 27 5.627 6.192 -6.879 1.00 0.16 H new ATOM 0 HA LYS A 27 3.028 6.575 -5.889 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.648 8.773 -5.492 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.152 7.882 -5.370 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.353 9.270 -7.933 1.00 0.20 H new ATOM 0 HG3 LYS A 27 5.145 10.134 -6.630 1.00 0.20 H new ATOM 0 HD2 LYS A 27 6.888 8.145 -6.745 1.00 0.36 H new ATOM 0 HD3 LYS A 27 6.220 7.898 -8.347 1.00 0.36 H new ATOM 0 HE2 LYS A 27 6.818 10.131 -9.041 1.00 0.94 H new ATOM 0 HE3 LYS A 27 7.209 10.609 -7.401 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 9.253 10.175 -8.374 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 8.943 8.748 -7.508 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 8.706 8.790 -9.189 1.00 1.04 H new ATOM 396 N GLY A 28 1.626 7.703 -7.625 1.00 0.13 N ATOM 397 CA GLY A 28 0.705 7.985 -8.703 1.00 0.15 C ATOM 398 C GLY A 28 -0.183 6.795 -9.011 1.00 0.14 C ATOM 399 O GLY A 28 -1.210 6.933 -9.676 1.00 0.21 O ATOM 0 H GLY A 28 1.234 7.807 -6.689 1.00 0.13 H new ATOM 0 HA2 GLY A 28 0.086 8.842 -8.437 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.265 8.262 -9.596 1.00 0.15 H new ATOM 403 N ASP A 29 0.215 5.621 -8.534 1.00 0.13 N ATOM 404 CA ASP A 29 -0.581 4.414 -8.720 1.00 0.14 C ATOM 405 C ASP A 29 -1.637 4.282 -7.631 1.00 0.13 C ATOM 406 O ASP A 29 -1.500 4.844 -6.540 1.00 0.20 O ATOM 407 CB ASP A 29 0.302 3.163 -8.733 1.00 0.18 C ATOM 408 CG ASP A 29 0.918 2.890 -10.093 1.00 0.52 C ATOM 409 OD1 ASP A 29 0.236 2.318 -10.969 1.00 0.77 O ATOM 410 OD2 ASP A 29 2.087 3.283 -10.307 1.00 0.87 O ATOM 0 H ASP A 29 1.083 5.480 -8.017 1.00 0.13 H new ATOM 0 HA ASP A 29 -1.078 4.502 -9.686 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.097 3.278 -7.996 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.293 2.301 -8.429 1.00 0.18 H new ATOM 414 N ILE A 30 -2.687 3.536 -7.940 1.00 0.11 N ATOM 415 CA ILE A 30 -3.787 3.333 -7.011 1.00 0.11 C ATOM 416 C ILE A 30 -3.776 1.891 -6.519 1.00 0.11 C ATOM 417 O ILE A 30 -4.077 0.966 -7.275 1.00 0.18 O ATOM 418 CB ILE A 30 -5.151 3.640 -7.673 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.131 5.020 -8.347 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.274 3.563 -6.646 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.780 6.159 -7.416 1.00 0.30 C ATOM 0 H ILE A 30 -2.800 3.058 -8.834 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.654 4.018 -6.173 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.334 2.888 -8.441 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.413 5.001 -9.167 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.110 5.212 -8.785 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.226 3.782 -7.130 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.307 2.561 -6.217 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -6.094 4.291 -5.855 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.788 7.098 -7.970 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.511 6.208 -6.609 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.788 5.994 -6.997 1.00 0.30 H new ATOM 432 N LEU A 31 -3.419 1.693 -5.259 1.00 0.11 N ATOM 433 CA LEU A 31 -3.260 0.347 -4.731 1.00 0.11 C ATOM 434 C LEU A 31 -4.527 -0.089 -4.010 1.00 0.12 C ATOM 435 O LEU A 31 -5.383 0.737 -3.683 1.00 0.15 O ATOM 436 CB LEU A 31 -2.086 0.253 -3.748 1.00 0.12 C ATOM 437 CG LEU A 31 -0.907 1.213 -3.957 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.233 0.796 -3.053 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.436 1.241 -5.403 1.00 0.14 C ATOM 0 H LEU A 31 -3.235 2.440 -4.589 1.00 0.11 H new ATOM 0 HA LEU A 31 -3.060 -0.306 -5.581 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.476 0.413 -2.743 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.700 -0.766 -3.782 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.243 2.220 -3.709 1.00 0.14 H new ATOM 0 HD11 LEU A 31 1.076 1.473 -3.195 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -0.094 0.836 -2.014 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.539 -0.221 -3.299 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.399 1.934 -5.500 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.115 0.243 -5.701 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.254 1.566 -6.046 1.00 0.14 H new ATOM 450 N THR A 32 -4.641 -1.379 -3.753 1.00 0.14 N ATOM 451 CA THR A 32 -5.753 -1.904 -2.986 1.00 0.17 C ATOM 452 C THR A 32 -5.360 -2.035 -1.517 1.00 0.14 C ATOM 453 O THR A 32 -4.289 -2.554 -1.203 1.00 0.16 O ATOM 454 CB THR A 32 -6.198 -3.273 -3.528 1.00 0.25 C ATOM 455 OG1 THR A 32 -6.591 -3.144 -4.902 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.352 -3.833 -2.712 1.00 0.28 C ATOM 0 H THR A 32 -3.974 -2.084 -4.066 1.00 0.14 H new ATOM 0 HA THR A 32 -6.587 -1.208 -3.078 1.00 0.17 H new ATOM 0 HB THR A 32 -5.358 -3.964 -3.451 1.00 0.25 H new ATOM 0 HG1 THR A 32 -6.872 -4.018 -5.245 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.647 -4.801 -3.116 1.00 0.28 H new ATOM 0 HG22 THR A 32 -7.040 -3.953 -1.675 1.00 0.28 H new ATOM 0 HG23 THR A 32 -8.198 -3.147 -2.759 1.00 0.28 H new ATOM 464 N LEU A 33 -6.220 -1.553 -0.627 1.00 0.14 N ATOM 465 CA LEU A 33 -5.948 -1.604 0.798 1.00 0.15 C ATOM 466 C LEU A 33 -6.421 -2.924 1.387 1.00 0.16 C ATOM 467 O LEU A 33 -7.539 -3.370 1.134 1.00 0.30 O ATOM 468 CB LEU A 33 -6.633 -0.451 1.535 1.00 0.21 C ATOM 469 CG LEU A 33 -5.728 0.400 2.421 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.556 1.174 3.425 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.687 -0.446 3.130 1.00 0.21 C ATOM 0 H LEU A 33 -7.112 -1.123 -0.871 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.869 -1.514 0.927 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -7.103 0.199 0.797 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.432 -0.862 2.152 1.00 0.21 H new ATOM 0 HG LEU A 33 -5.199 1.105 1.780 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -5.898 1.777 4.051 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -7.252 1.825 2.897 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -7.114 0.477 4.051 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -4.061 0.193 3.752 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -5.185 -1.186 3.757 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -4.067 -0.954 2.392 1.00 0.21 H new ATOM 482 N LEU A 34 -5.565 -3.532 2.177 1.00 0.10 N ATOM 483 CA LEU A 34 -5.847 -4.815 2.788 1.00 0.11 C ATOM 484 C LEU A 34 -5.859 -4.702 4.309 1.00 0.13 C ATOM 485 O LEU A 34 -6.544 -5.461 4.997 1.00 0.23 O ATOM 486 CB LEU A 34 -4.779 -5.800 2.330 1.00 0.12 C ATOM 487 CG LEU A 34 -4.757 -6.056 0.818 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.549 -6.885 0.441 1.00 0.19 C ATOM 489 CD2 LEU A 34 -6.032 -6.743 0.359 1.00 0.17 C ATOM 0 H LEU A 34 -4.650 -3.151 2.416 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.834 -5.163 2.483 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.802 -5.426 2.637 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.933 -6.749 2.844 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.693 -5.091 0.315 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.548 -7.058 -0.635 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.640 -6.354 0.724 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.587 -7.842 0.962 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -5.987 -6.911 -0.717 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -6.135 -7.699 0.872 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.890 -6.112 0.592 1.00 0.17 H new ATOM 500 N ASN A 35 -5.095 -3.747 4.825 1.00 0.10 N ATOM 501 CA ASN A 35 -5.004 -3.508 6.262 1.00 0.13 C ATOM 502 C ASN A 35 -4.617 -2.063 6.534 1.00 0.15 C ATOM 503 O ASN A 35 -3.710 -1.530 5.894 1.00 0.16 O ATOM 504 CB ASN A 35 -3.976 -4.459 6.897 1.00 0.15 C ATOM 505 CG ASN A 35 -3.226 -3.857 8.077 1.00 0.18 C ATOM 506 OD1 ASN A 35 -3.614 -4.026 9.231 1.00 0.23 O ATOM 507 ND2 ASN A 35 -2.161 -3.116 7.792 1.00 0.18 N ATOM 0 H ASN A 35 -4.522 -3.118 4.262 1.00 0.10 H new ATOM 0 HA ASN A 35 -5.980 -3.699 6.707 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.487 -5.363 7.227 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.256 -4.760 6.136 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -1.637 -2.666 8.543 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -1.867 -2.997 6.823 1.00 0.18 H new ATOM 513 N SER A 36 -5.302 -1.435 7.473 1.00 0.20 N ATOM 514 CA SER A 36 -4.991 -0.067 7.854 1.00 0.24 C ATOM 515 C SER A 36 -4.921 0.078 9.367 1.00 0.31 C ATOM 516 O SER A 36 -4.558 1.137 9.884 1.00 0.41 O ATOM 517 CB SER A 36 -6.039 0.882 7.284 1.00 0.29 C ATOM 518 OG SER A 36 -7.350 0.403 7.537 1.00 0.74 O ATOM 0 H SER A 36 -6.079 -1.851 7.987 1.00 0.20 H new ATOM 0 HA SER A 36 -4.014 0.188 7.444 1.00 0.24 H new ATOM 0 HB2 SER A 36 -5.918 1.871 7.726 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.889 0.992 6.210 1.00 0.29 H new ATOM 0 HG SER A 36 -8.005 1.029 7.164 1.00 0.74 H new ATOM 523 N THR A 37 -5.253 -0.991 10.081 1.00 0.30 N ATOM 524 CA THR A 37 -5.294 -0.939 11.531 1.00 0.38 C ATOM 525 C THR A 37 -3.884 -0.863 12.120 1.00 0.38 C ATOM 526 O THR A 37 -3.689 -0.294 13.191 1.00 0.49 O ATOM 527 CB THR A 37 -6.071 -2.135 12.133 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.211 -1.961 13.548 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.375 -3.461 11.850 1.00 0.41 C ATOM 0 H THR A 37 -5.496 -1.897 9.680 1.00 0.30 H new ATOM 0 HA THR A 37 -5.831 -0.030 11.801 1.00 0.38 H new ATOM 0 HB THR A 37 -7.053 -2.162 11.661 1.00 0.43 H new ATOM 0 HG1 THR A 37 -6.705 -2.720 13.924 1.00 0.53 H new ATOM 0 HG21 THR A 37 -5.951 -4.275 12.289 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.299 -3.609 10.773 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.376 -3.448 12.286 1.00 0.41 H new ATOM 537 N ASN A 38 -2.901 -1.407 11.412 1.00 0.35 N ATOM 538 CA ASN A 38 -1.513 -1.313 11.857 1.00 0.36 C ATOM 539 C ASN A 38 -0.952 0.050 11.484 1.00 0.41 C ATOM 540 O ASN A 38 -0.680 0.308 10.318 1.00 0.61 O ATOM 541 CB ASN A 38 -0.654 -2.407 11.222 1.00 0.33 C ATOM 542 CG ASN A 38 0.721 -2.499 11.857 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.907 -2.141 13.017 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.688 -2.993 11.103 1.00 0.35 N ATOM 0 H ASN A 38 -3.035 -1.913 10.537 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.491 -1.444 12.939 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.162 -3.367 11.319 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.547 -2.209 10.155 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.631 -3.088 11.480 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.491 -3.279 10.144 1.00 0.35 H new ATOM 550 N LYS A 39 -0.786 0.922 12.471 1.00 0.39 N ATOM 551 CA LYS A 39 -0.383 2.306 12.208 1.00 0.49 C ATOM 552 C LYS A 39 1.026 2.407 11.618 1.00 0.43 C ATOM 553 O LYS A 39 1.418 3.465 11.126 1.00 0.51 O ATOM 554 CB LYS A 39 -0.475 3.159 13.480 1.00 0.64 C ATOM 555 CG LYS A 39 0.597 2.871 14.523 1.00 0.69 C ATOM 556 CD LYS A 39 0.543 3.897 15.636 1.00 0.97 C ATOM 557 CE LYS A 39 1.544 3.593 16.735 1.00 1.29 C ATOM 558 NZ LYS A 39 1.541 4.649 17.778 1.00 1.87 N ATOM 0 H LYS A 39 -0.922 0.701 13.457 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.081 2.691 11.465 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -0.416 4.211 13.200 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -1.454 3.005 13.934 1.00 0.64 H new ATOM 0 HG2 LYS A 39 0.454 1.872 14.934 1.00 0.69 H new ATOM 0 HG3 LYS A 39 1.581 2.885 14.055 1.00 0.69 H new ATOM 0 HD2 LYS A 39 0.743 4.887 15.227 1.00 0.97 H new ATOM 0 HD3 LYS A 39 -0.462 3.923 16.057 1.00 0.97 H new ATOM 0 HE2 LYS A 39 1.307 2.631 17.189 1.00 1.29 H new ATOM 0 HE3 LYS A 39 2.542 3.506 16.306 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 2.236 4.411 18.515 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 1.791 5.562 17.348 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 0.594 4.714 18.203 1.00 1.87 H new ATOM 568 N ASP A 40 1.781 1.319 11.665 1.00 0.36 N ATOM 569 CA ASP A 40 3.131 1.312 11.114 1.00 0.39 C ATOM 570 C ASP A 40 3.126 0.787 9.691 1.00 0.31 C ATOM 571 O ASP A 40 3.386 1.523 8.735 1.00 0.36 O ATOM 572 CB ASP A 40 4.066 0.452 11.964 1.00 0.48 C ATOM 573 CG ASP A 40 4.417 1.096 13.283 1.00 1.00 C ATOM 574 OD1 ASP A 40 3.649 0.936 14.248 1.00 1.37 O ATOM 575 OD2 ASP A 40 5.472 1.763 13.364 1.00 1.92 O ATOM 0 H ASP A 40 1.485 0.434 12.076 1.00 0.36 H new ATOM 0 HA ASP A 40 3.492 2.340 11.119 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.595 -0.513 12.150 1.00 0.48 H new ATOM 0 HB3 ASP A 40 4.981 0.257 11.405 1.00 0.48 H new ATOM 579 N TRP A 41 2.824 -0.490 9.559 1.00 0.25 N ATOM 580 CA TRP A 41 2.860 -1.153 8.272 1.00 0.20 C ATOM 581 C TRP A 41 1.459 -1.494 7.798 1.00 0.18 C ATOM 582 O TRP A 41 0.771 -2.325 8.394 1.00 0.25 O ATOM 583 CB TRP A 41 3.699 -2.424 8.364 1.00 0.23 C ATOM 584 CG TRP A 41 5.160 -2.168 8.575 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.820 -2.138 9.768 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.142 -1.905 7.565 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.152 -1.876 9.563 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.375 -1.726 8.220 1.00 0.25 C ATOM 589 CE3 TRP A 41 6.099 -1.800 6.175 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.552 -1.454 7.531 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.270 -1.531 5.490 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.482 -1.359 6.170 1.00 0.19 C ATOM 0 H TRP A 41 2.549 -1.092 10.335 1.00 0.25 H new ATOM 0 HA TRP A 41 3.311 -0.473 7.550 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.325 -3.037 9.184 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.569 -3.002 7.449 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.362 -2.297 10.733 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.861 -1.805 10.293 1.00 0.33 H new ATOM 0 HE3 TRP A 41 5.168 -1.927 5.643 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.488 -1.323 8.053 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.249 -1.452 4.413 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.379 -1.147 5.607 1.00 0.19 H new ATOM 602 N TRP A 42 1.041 -0.850 6.727 1.00 0.11 N ATOM 603 CA TRP A 42 -0.226 -1.165 6.102 1.00 0.10 C ATOM 604 C TRP A 42 -0.035 -2.288 5.099 1.00 0.09 C ATOM 605 O TRP A 42 1.072 -2.515 4.617 1.00 0.13 O ATOM 606 CB TRP A 42 -0.802 0.056 5.396 1.00 0.12 C ATOM 607 CG TRP A 42 -1.460 1.042 6.312 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.476 1.038 7.673 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.202 2.183 5.909 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.181 2.123 8.138 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.636 2.843 7.069 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.529 2.706 4.672 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.392 4.011 7.019 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.279 3.865 4.612 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.701 4.510 5.782 1.00 0.30 C ATOM 0 H TRP A 42 1.563 -0.102 6.270 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.924 -1.478 6.878 1.00 0.10 H new ATOM 0 HB2 TRP A 42 -0.002 0.559 4.854 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.529 -0.276 4.655 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -1.004 0.292 8.296 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.339 2.353 9.119 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.203 2.216 3.766 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.722 4.504 7.921 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.543 4.279 3.650 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -4.281 5.418 5.707 1.00 0.30 H new ATOM 625 N LYS A 43 -1.113 -2.978 4.774 1.00 0.08 N ATOM 626 CA LYS A 43 -1.044 -4.063 3.816 1.00 0.09 C ATOM 627 C LYS A 43 -1.739 -3.618 2.554 1.00 0.08 C ATOM 628 O LYS A 43 -2.905 -3.238 2.592 1.00 0.08 O ATOM 629 CB LYS A 43 -1.688 -5.347 4.354 1.00 0.11 C ATOM 630 CG LYS A 43 -1.178 -6.604 3.666 1.00 0.16 C ATOM 631 CD LYS A 43 -1.765 -7.859 4.294 1.00 0.20 C ATOM 632 CE LYS A 43 -1.267 -9.126 3.606 1.00 0.25 C ATOM 633 NZ LYS A 43 0.209 -9.284 3.710 1.00 1.07 N ATOM 0 H LYS A 43 -2.042 -2.807 5.158 1.00 0.08 H new ATOM 0 HA LYS A 43 0.002 -4.296 3.619 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.495 -5.422 5.424 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.769 -5.284 4.228 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.435 -6.571 2.607 1.00 0.16 H new ATOM 0 HG3 LYS A 43 -0.090 -6.639 3.729 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.502 -7.893 5.351 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.853 -7.819 4.237 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -1.755 -9.993 4.050 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.554 -9.102 2.555 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 0.637 -9.172 2.769 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 0.591 -8.561 4.352 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 0.432 -10.229 4.082 1.00 1.07 H new ATOM 643 N VAL A 44 -1.016 -3.623 1.456 1.00 0.11 N ATOM 644 CA VAL A 44 -1.564 -3.182 0.189 1.00 0.12 C ATOM 645 C VAL A 44 -1.236 -4.181 -0.903 1.00 0.13 C ATOM 646 O VAL A 44 -0.237 -4.900 -0.820 1.00 0.20 O ATOM 647 CB VAL A 44 -1.030 -1.790 -0.221 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.461 -0.727 0.778 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.486 -1.814 -0.360 1.00 0.13 C ATOM 0 H VAL A 44 -0.044 -3.928 1.413 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.644 -3.110 0.317 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.458 -1.536 -1.191 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -1.073 0.243 0.467 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.549 -0.686 0.819 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -1.070 -0.975 1.765 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.841 -0.825 -0.649 1.00 0.13 H new ATOM 0 HG22 VAL A 44 0.934 -2.096 0.593 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.770 -2.538 -1.123 1.00 0.13 H new ATOM 659 N GLU A 45 -2.086 -4.233 -1.913 1.00 0.16 N ATOM 660 CA GLU A 45 -1.846 -5.088 -3.052 1.00 0.17 C ATOM 661 C GLU A 45 -1.537 -4.246 -4.272 1.00 0.17 C ATOM 662 O GLU A 45 -2.324 -3.384 -4.671 1.00 0.18 O ATOM 663 CB GLU A 45 -3.039 -5.999 -3.333 1.00 0.24 C ATOM 664 CG GLU A 45 -2.753 -7.019 -4.426 1.00 0.36 C ATOM 665 CD GLU A 45 -3.891 -7.990 -4.668 1.00 0.54 C ATOM 666 OE1 GLU A 45 -4.034 -8.949 -3.882 1.00 0.63 O ATOM 667 OE2 GLU A 45 -4.671 -7.780 -5.623 1.00 0.77 O ATOM 0 H GLU A 45 -2.949 -3.691 -1.964 1.00 0.16 H new ATOM 0 HA GLU A 45 -0.991 -5.723 -2.821 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.316 -6.521 -2.417 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -3.895 -5.391 -3.624 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.534 -6.491 -5.354 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -1.858 -7.581 -4.160 1.00 0.36 H new ATOM 672 N VAL A 46 -0.374 -4.492 -4.837 1.00 0.20 N ATOM 673 CA VAL A 46 0.071 -3.801 -6.027 1.00 0.23 C ATOM 674 C VAL A 46 0.534 -4.854 -7.016 1.00 0.32 C ATOM 675 O VAL A 46 1.207 -5.795 -6.615 1.00 0.39 O ATOM 676 CB VAL A 46 1.230 -2.827 -5.721 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.228 -1.638 -6.664 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.177 -2.357 -4.280 1.00 0.25 C ATOM 0 H VAL A 46 0.291 -5.179 -4.482 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.749 -3.208 -6.432 1.00 0.23 H new ATOM 0 HB VAL A 46 2.160 -3.374 -5.875 1.00 0.24 H new ATOM 0 HG11 VAL A 46 2.058 -0.976 -6.417 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.336 -1.988 -7.691 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.288 -1.095 -6.563 1.00 0.27 H new ATOM 0 HG21 VAL A 46 2.004 -1.672 -4.090 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.232 -1.844 -4.099 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.257 -3.216 -3.614 1.00 0.25 H new ATOM 688 N ASN A 47 0.144 -4.702 -8.281 1.00 0.46 N ATOM 689 CA ASN A 47 0.402 -5.689 -9.341 1.00 0.62 C ATOM 690 C ASN A 47 -0.158 -7.068 -8.961 1.00 0.56 C ATOM 691 O ASN A 47 -1.270 -7.414 -9.359 1.00 0.64 O ATOM 692 CB ASN A 47 1.896 -5.745 -9.799 1.00 0.79 C ATOM 693 CG ASN A 47 2.931 -6.070 -8.723 1.00 0.78 C ATOM 694 OD1 ASN A 47 3.178 -7.232 -8.404 1.00 1.07 O ATOM 695 ND2 ASN A 47 3.575 -5.047 -8.183 1.00 0.84 N ATOM 0 H ASN A 47 -0.367 -3.882 -8.607 1.00 0.46 H new ATOM 0 HA ASN A 47 -0.140 -5.346 -10.222 1.00 0.62 H new ATOM 0 HB2 ASN A 47 1.982 -6.490 -10.590 1.00 0.79 H new ATOM 0 HB3 ASN A 47 2.153 -4.782 -10.239 1.00 0.79 H new ATOM 0 HD21 ASN A 47 4.298 -5.212 -7.482 1.00 0.84 H new ATOM 0 HD22 ASN A 47 3.348 -4.094 -8.468 1.00 0.84 H new ATOM 701 N ASP A 48 0.585 -7.848 -8.200 1.00 0.53 N ATOM 702 CA ASP A 48 0.082 -9.097 -7.646 1.00 0.55 C ATOM 703 C ASP A 48 0.673 -9.316 -6.262 1.00 0.54 C ATOM 704 O ASP A 48 0.278 -10.226 -5.533 1.00 0.72 O ATOM 705 CB ASP A 48 0.425 -10.289 -8.548 1.00 0.68 C ATOM 706 CG ASP A 48 1.862 -10.746 -8.399 1.00 1.24 C ATOM 707 OD1 ASP A 48 2.745 -10.176 -9.069 1.00 2.13 O ATOM 708 OD2 ASP A 48 2.115 -11.683 -7.613 1.00 1.63 O ATOM 0 H ASP A 48 1.551 -7.638 -7.947 1.00 0.53 H new ATOM 0 HA ASP A 48 -1.004 -9.025 -7.580 1.00 0.55 H new ATOM 0 HB2 ASP A 48 -0.241 -11.119 -8.314 1.00 0.68 H new ATOM 0 HB3 ASP A 48 0.241 -10.017 -9.587 1.00 0.68 H new ATOM 712 N ARG A 49 1.618 -8.459 -5.902 1.00 0.43 N ATOM 713 CA ARG A 49 2.326 -8.584 -4.645 1.00 0.48 C ATOM 714 C ARG A 49 1.630 -7.759 -3.576 1.00 0.34 C ATOM 715 O ARG A 49 1.579 -6.532 -3.653 1.00 0.31 O ATOM 716 CB ARG A 49 3.783 -8.139 -4.819 1.00 0.65 C ATOM 717 CG ARG A 49 4.673 -8.386 -3.608 1.00 1.12 C ATOM 718 CD ARG A 49 6.118 -8.662 -4.013 1.00 1.33 C ATOM 719 NE ARG A 49 6.781 -7.491 -4.606 1.00 1.21 N ATOM 720 CZ ARG A 49 6.965 -7.301 -5.914 1.00 1.15 C ATOM 721 NH1 ARG A 49 6.424 -8.120 -6.810 1.00 1.54 N ATOM 722 NH2 ARG A 49 7.686 -6.268 -6.323 1.00 1.51 N ATOM 0 H ARG A 49 1.911 -7.665 -6.471 1.00 0.43 H new ATOM 0 HA ARG A 49 2.322 -9.627 -4.330 1.00 0.48 H new ATOM 0 HB2 ARG A 49 4.208 -8.660 -5.677 1.00 0.65 H new ATOM 0 HB3 ARG A 49 3.798 -7.074 -5.053 1.00 0.65 H new ATOM 0 HG2 ARG A 49 4.640 -7.518 -2.949 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.287 -9.232 -3.040 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.680 -8.986 -3.137 1.00 1.33 H new ATOM 0 HD3 ARG A 49 6.139 -9.485 -4.727 1.00 1.33 H new ATOM 0 HE ARG A 49 7.126 -6.771 -3.971 1.00 1.21 H new ATOM 0 HH11 ARG A 49 5.857 -8.910 -6.502 1.00 1.54 H new ATOM 0 HH12 ARG A 49 6.576 -7.959 -7.806 1.00 1.54 H new ATOM 0 HH21 ARG A 49 8.093 -5.628 -5.641 1.00 1.51 H new ATOM 0 HH22 ARG A 49 7.834 -6.112 -7.320 1.00 1.51 H new ATOM 733 N GLN A 50 1.079 -8.446 -2.593 1.00 0.32 N ATOM 734 CA GLN A 50 0.348 -7.790 -1.529 1.00 0.28 C ATOM 735 C GLN A 50 1.032 -8.016 -0.190 1.00 0.29 C ATOM 736 O GLN A 50 0.931 -9.080 0.424 1.00 0.61 O ATOM 737 CB GLN A 50 -1.130 -8.231 -1.499 1.00 0.45 C ATOM 738 CG GLN A 50 -1.380 -9.732 -1.495 1.00 0.79 C ATOM 739 CD GLN A 50 -2.597 -10.118 -0.671 1.00 1.58 C ATOM 740 OE1 GLN A 50 -2.494 -10.336 0.539 1.00 2.23 O ATOM 741 NE2 GLN A 50 -3.755 -10.234 -1.313 1.00 1.90 N ATOM 0 H GLN A 50 1.125 -9.462 -2.511 1.00 0.32 H new ATOM 0 HA GLN A 50 0.352 -6.718 -1.729 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -1.598 -7.803 -0.613 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.634 -7.801 -2.365 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -1.515 -10.077 -2.520 1.00 0.79 H new ATOM 0 HG3 GLN A 50 -0.501 -10.242 -1.100 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -3.804 -10.046 -2.314 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -4.595 -10.511 -0.804 1.00 1.90 H new ATOM 748 N GLY A 51 1.736 -6.987 0.246 1.00 0.16 N ATOM 749 CA GLY A 51 2.524 -7.061 1.455 1.00 0.14 C ATOM 750 C GLY A 51 2.362 -5.811 2.282 1.00 0.13 C ATOM 751 O GLY A 51 1.266 -5.264 2.364 1.00 0.18 O ATOM 0 H GLY A 51 1.775 -6.084 -0.227 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.220 -7.930 2.039 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.575 -7.200 1.201 1.00 0.14 H new ATOM 755 N PHE A 52 3.443 -5.339 2.871 1.00 0.09 N ATOM 756 CA PHE A 52 3.377 -4.174 3.731 1.00 0.09 C ATOM 757 C PHE A 52 4.081 -2.963 3.126 1.00 0.10 C ATOM 758 O PHE A 52 5.059 -3.090 2.378 1.00 0.13 O ATOM 759 CB PHE A 52 3.969 -4.490 5.106 1.00 0.11 C ATOM 760 CG PHE A 52 3.122 -5.423 5.925 1.00 0.15 C ATOM 761 CD1 PHE A 52 1.901 -5.003 6.434 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.546 -6.713 6.194 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.124 -5.848 7.197 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.771 -7.565 6.956 1.00 0.34 C ATOM 765 CZ PHE A 52 1.558 -7.132 7.456 1.00 0.30 C ATOM 0 H PHE A 52 4.374 -5.742 2.770 1.00 0.09 H new ATOM 0 HA PHE A 52 2.323 -3.919 3.838 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.957 -4.931 4.974 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.106 -3.559 5.656 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.555 -4.001 6.229 1.00 0.27 H new ATOM 0 HD2 PHE A 52 4.493 -7.057 5.804 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.178 -5.506 7.591 1.00 0.32 H new ATOM 0 HE2 PHE A 52 3.113 -8.569 7.161 1.00 0.34 H new ATOM 0 HZ PHE A 52 0.950 -7.798 8.049 1.00 0.30 H new ATOM 774 N VAL A 53 3.535 -1.793 3.441 1.00 0.09 N ATOM 775 CA VAL A 53 4.137 -0.510 3.102 1.00 0.10 C ATOM 776 C VAL A 53 3.983 0.444 4.284 1.00 0.09 C ATOM 777 O VAL A 53 3.123 0.239 5.141 1.00 0.12 O ATOM 778 CB VAL A 53 3.488 0.141 1.853 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.746 -0.687 0.605 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.997 0.353 2.066 1.00 0.13 C ATOM 0 H VAL A 53 2.652 -1.709 3.945 1.00 0.09 H new ATOM 0 HA VAL A 53 5.187 -0.695 2.875 1.00 0.10 H new ATOM 0 HB VAL A 53 3.951 1.117 1.706 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.279 -0.205 -0.254 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.820 -0.767 0.437 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.324 -1.684 0.736 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.564 0.811 1.177 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.516 -0.607 2.251 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.841 1.008 2.923 1.00 0.13 H new ATOM 790 N PRO A 54 4.825 1.485 4.360 1.00 0.11 N ATOM 791 CA PRO A 54 4.712 2.509 5.398 1.00 0.11 C ATOM 792 C PRO A 54 3.410 3.297 5.275 1.00 0.12 C ATOM 793 O PRO A 54 3.078 3.809 4.201 1.00 0.12 O ATOM 794 CB PRO A 54 5.917 3.419 5.145 1.00 0.12 C ATOM 795 CG PRO A 54 6.300 3.168 3.729 1.00 0.28 C ATOM 796 CD PRO A 54 5.956 1.733 3.457 1.00 0.18 C ATOM 0 HA PRO A 54 4.700 2.079 6.400 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.661 4.466 5.305 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.738 3.185 5.823 1.00 0.12 H new ATOM 0 HG2 PRO A 54 5.761 3.833 3.055 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.363 3.351 3.574 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.681 1.575 2.414 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.795 1.070 3.670 1.00 0.18 H new ATOM 801 N ALA A 55 2.685 3.398 6.380 1.00 0.13 N ATOM 802 CA ALA A 55 1.397 4.084 6.404 1.00 0.16 C ATOM 803 C ALA A 55 1.547 5.582 6.128 1.00 0.17 C ATOM 804 O ALA A 55 0.569 6.275 5.850 1.00 0.30 O ATOM 805 CB ALA A 55 0.726 3.870 7.751 1.00 0.20 C ATOM 0 H ALA A 55 2.969 3.011 7.280 1.00 0.13 H new ATOM 0 HA ALA A 55 0.778 3.662 5.612 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.235 4.384 7.764 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.570 2.804 7.914 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.362 4.269 8.542 1.00 0.20 H new ATOM 811 N ALA A 56 2.772 6.083 6.217 1.00 0.12 N ATOM 812 CA ALA A 56 3.038 7.498 6.002 1.00 0.13 C ATOM 813 C ALA A 56 3.376 7.795 4.544 1.00 0.14 C ATOM 814 O ALA A 56 3.667 8.937 4.191 1.00 0.27 O ATOM 815 CB ALA A 56 4.169 7.958 6.908 1.00 0.14 C ATOM 0 H ALA A 56 3.599 5.528 6.437 1.00 0.12 H new ATOM 0 HA ALA A 56 2.130 8.049 6.248 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.361 9.018 6.740 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.888 7.800 7.949 1.00 0.14 H new ATOM 0 HB3 ALA A 56 5.070 7.386 6.685 1.00 0.14 H new ATOM 821 N TYR A 57 3.335 6.768 3.700 1.00 0.10 N ATOM 822 CA TYR A 57 3.687 6.926 2.287 1.00 0.11 C ATOM 823 C TYR A 57 2.465 6.833 1.386 1.00 0.11 C ATOM 824 O TYR A 57 2.484 7.302 0.246 1.00 0.16 O ATOM 825 CB TYR A 57 4.722 5.880 1.858 1.00 0.12 C ATOM 826 CG TYR A 57 6.152 6.247 2.194 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.471 6.894 3.382 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.180 5.942 1.317 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.775 7.223 3.683 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.490 6.267 1.614 1.00 0.26 C ATOM 831 CZ TYR A 57 8.782 6.908 2.799 1.00 0.31 C ATOM 832 OH TYR A 57 10.085 7.227 3.102 1.00 0.39 O ATOM 0 H TYR A 57 3.063 5.821 3.965 1.00 0.10 H new ATOM 0 HA TYR A 57 4.118 7.921 2.179 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.481 4.930 2.335 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.642 5.726 0.782 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.685 7.143 4.080 1.00 0.22 H new ATOM 0 HD2 TYR A 57 6.954 5.442 0.387 1.00 0.19 H new ATOM 0 HE1 TYR A 57 8.006 7.727 4.610 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.281 6.020 0.921 1.00 0.26 H new ATOM 0 HH TYR A 57 10.671 6.935 2.373 1.00 0.39 H new ATOM 841 N VAL A 58 1.409 6.221 1.892 1.00 0.10 N ATOM 842 CA VAL A 58 0.185 6.069 1.128 1.00 0.09 C ATOM 843 C VAL A 58 -0.940 6.862 1.779 1.00 0.12 C ATOM 844 O VAL A 58 -0.896 7.143 2.979 1.00 0.18 O ATOM 845 CB VAL A 58 -0.216 4.583 0.993 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.872 3.803 0.272 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.490 3.966 2.353 1.00 0.18 C ATOM 0 H VAL A 58 1.375 5.821 2.830 1.00 0.10 H new ATOM 0 HA VAL A 58 0.364 6.458 0.126 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.133 4.534 0.406 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.574 2.758 0.185 1.00 0.14 H new ATOM 0 HG12 VAL A 58 1.021 4.222 -0.723 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.802 3.869 0.837 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.770 2.920 2.228 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.407 4.031 2.969 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.304 4.504 2.839 1.00 0.18 H new ATOM 857 N LYS A 59 -1.927 7.245 0.987 1.00 0.10 N ATOM 858 CA LYS A 59 -3.033 8.053 1.483 1.00 0.14 C ATOM 859 C LYS A 59 -4.366 7.362 1.222 1.00 0.13 C ATOM 860 O LYS A 59 -4.522 6.657 0.221 1.00 0.13 O ATOM 861 CB LYS A 59 -3.012 9.429 0.812 1.00 0.20 C ATOM 862 CG LYS A 59 -4.068 10.393 1.332 1.00 0.26 C ATOM 863 CD LYS A 59 -4.036 11.709 0.566 1.00 0.72 C ATOM 864 CE LYS A 59 -5.213 12.615 0.915 1.00 0.75 C ATOM 865 NZ LYS A 59 -5.267 13.803 0.024 1.00 1.40 N ATOM 0 H LYS A 59 -1.987 7.010 -0.004 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.918 8.177 2.560 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -2.028 9.875 0.954 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -3.151 9.300 -0.261 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -5.055 9.940 1.240 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.901 10.582 2.392 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -3.103 12.230 0.783 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -4.044 11.503 -0.504 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -6.143 12.053 0.831 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -5.129 12.940 1.952 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -6.078 14.398 0.288 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -4.389 14.351 0.123 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -5.372 13.492 -0.963 1.00 1.40 H new ATOM 875 N LYS A 60 -5.318 7.565 2.121 1.00 0.19 N ATOM 876 CA LYS A 60 -6.650 6.996 1.973 1.00 0.26 C ATOM 877 C LYS A 60 -7.390 7.669 0.826 1.00 0.30 C ATOM 878 O LYS A 60 -7.608 8.880 0.853 1.00 0.43 O ATOM 879 CB LYS A 60 -7.473 7.186 3.255 1.00 0.37 C ATOM 880 CG LYS A 60 -6.889 6.532 4.497 1.00 0.58 C ATOM 881 CD LYS A 60 -7.153 5.034 4.543 1.00 0.38 C ATOM 882 CE LYS A 60 -8.640 4.710 4.392 1.00 0.68 C ATOM 883 NZ LYS A 60 -8.951 3.307 4.778 1.00 1.32 N ATOM 0 H LYS A 60 -5.192 8.123 2.965 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.530 5.932 1.769 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -7.583 8.254 3.443 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -8.474 6.787 3.089 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.814 6.710 4.526 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -7.314 7.000 5.385 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.592 4.542 3.748 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -6.788 4.630 5.487 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -9.224 5.393 5.009 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -8.943 4.877 3.358 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -9.453 2.836 3.998 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -8.067 2.798 4.979 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -9.552 3.306 5.627 1.00 1.32 H new ATOM 893 N LEU A 61 -7.767 6.892 -0.176 1.00 0.26 N ATOM 894 CA LEU A 61 -8.656 7.381 -1.219 1.00 0.31 C ATOM 895 C LEU A 61 -10.092 7.015 -0.864 1.00 0.43 C ATOM 896 O LEU A 61 -10.993 7.059 -1.701 1.00 0.60 O ATOM 897 CB LEU A 61 -8.282 6.786 -2.577 1.00 0.29 C ATOM 898 CG LEU A 61 -6.956 7.266 -3.186 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.604 6.407 -4.387 1.00 0.32 C ATOM 900 CD2 LEU A 61 -7.045 8.729 -3.604 1.00 0.35 C ATOM 0 H LEU A 61 -7.473 5.922 -0.290 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.559 8.464 -1.288 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.240 5.702 -2.476 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.083 7.010 -3.281 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.176 7.174 -2.430 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.663 6.750 -4.817 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.502 5.368 -4.074 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.394 6.485 -5.134 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -6.093 9.044 -4.032 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.834 8.848 -4.347 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -7.272 9.343 -2.733 1.00 0.35 H new ATOM 911 N ASP A 62 -10.282 6.661 0.396 1.00 0.49 N ATOM 912 CA ASP A 62 -11.583 6.281 0.921 1.00 0.64 C ATOM 913 C ASP A 62 -12.127 7.399 1.797 1.00 0.71 C ATOM 914 O ASP A 62 -11.576 7.606 2.901 1.00 1.41 O ATOM 915 CB ASP A 62 -11.462 4.989 1.731 1.00 0.72 C ATOM 916 CG ASP A 62 -12.772 4.575 2.378 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.587 3.901 1.713 1.00 1.00 O ATOM 918 OD2 ASP A 62 -12.987 4.904 3.564 1.00 1.11 O ATOM 919 OXT ASP A 62 -13.084 8.079 1.375 1.00 1.24 O ATOM 0 H ASP A 62 -9.533 6.629 1.088 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.270 6.112 0.092 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -11.115 4.188 1.079 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -10.705 5.120 2.505 1.00 0.72 H new