USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 470 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 43 LYS NZ :NH3+ -179:sc= -0.159 (180deg=-0.184) USER MOD Set 1.2: A 50 GLN : amide:sc= 0.991 K(o=0.83,f=-3.5) USER MOD Set 2.1: A 16 GLN : amide:sc= -0.345 X(o=-0.085,f=-0.37) USER MOD Set 2.2: A 24 THR OG1 : rot 83:sc= 0.26 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 77:sc= -1.14! USER MOD Single : A 18 LYS NZ :NH3+ 154:sc= -0.861! (180deg=-2.85!) USER MOD Single : A 19 SER OG : rot -111:sc= 1.46 USER MOD Single : A 25 MET CE :methyl -178:sc= -11.2! (180deg=-11.3!) USER MOD Single : A 26 LYS NZ :NH3+ 159:sc= 1.8 (180deg=0.692) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0.161 K(o=0.16,f=-12!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -41:sc= 0.00463 USER MOD Single : A 38 ASN : amide:sc= 0.0404 K(o=0.04,f=-9.6!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.56 K(o=-2.6,f=-3.1) USER MOD Single : A 57 TYR OH : rot 23:sc= 1.02 USER MOD Single : A 59 LYS NZ :NH3+ 140:sc= 0.922 (180deg=-0.0636) USER MOD Single : A 60 LYS NZ :NH3+ -176:sc= 0.371 (180deg=0.214) USER MOD ----------------------------------------------------------------- ATOM 90 N GLU A 7 -11.312 0.272 5.793 1.00 0.40 N ATOM 91 CA GLU A 7 -10.421 1.352 6.187 1.00 0.30 C ATOM 92 C GLU A 7 -9.683 1.848 4.950 1.00 0.21 C ATOM 93 O GLU A 7 -8.940 1.098 4.326 1.00 0.27 O ATOM 94 CB GLU A 7 -9.435 0.849 7.240 1.00 0.41 C ATOM 95 CG GLU A 7 -8.858 1.937 8.123 1.00 0.62 C ATOM 96 CD GLU A 7 -8.026 1.367 9.248 1.00 0.89 C ATOM 97 OE1 GLU A 7 -6.834 1.085 9.022 1.00 1.75 O ATOM 98 OE2 GLU A 7 -8.557 1.203 10.367 1.00 1.62 O ATOM 0 HA GLU A 7 -10.991 2.174 6.621 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -9.937 0.114 7.870 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.617 0.333 6.738 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -8.244 2.606 7.520 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -9.669 2.536 8.538 1.00 0.62 H new ATOM 105 N LEU A 8 -9.903 3.096 4.582 1.00 0.28 N ATOM 106 CA LEU A 8 -9.282 3.640 3.386 1.00 0.22 C ATOM 107 C LEU A 8 -8.045 4.469 3.676 1.00 0.18 C ATOM 108 O LEU A 8 -7.884 5.049 4.752 1.00 0.23 O ATOM 109 CB LEU A 8 -10.290 4.478 2.605 1.00 0.25 C ATOM 110 CG LEU A 8 -11.467 3.680 2.044 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.550 4.598 1.492 1.00 0.38 C ATOM 112 CD2 LEU A 8 -10.990 2.708 0.972 1.00 0.32 C ATOM 0 H LEU A 8 -10.502 3.749 5.088 1.00 0.28 H new ATOM 0 HA LEU A 8 -8.959 2.786 2.791 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.675 5.263 3.256 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.775 4.972 1.781 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.903 3.109 2.864 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.372 3.998 1.101 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.920 5.244 2.288 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.135 5.210 0.691 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.841 2.148 0.584 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.520 3.263 0.160 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.267 2.016 1.404 1.00 0.32 H new ATOM 124 N VAL A 9 -7.179 4.500 2.680 1.00 0.13 N ATOM 125 CA VAL A 9 -5.939 5.254 2.731 1.00 0.12 C ATOM 126 C VAL A 9 -5.728 6.002 1.431 1.00 0.11 C ATOM 127 O VAL A 9 -6.282 5.641 0.392 1.00 0.11 O ATOM 128 CB VAL A 9 -4.705 4.366 2.967 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.522 4.076 4.436 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.796 3.081 2.170 1.00 0.13 C ATOM 0 H VAL A 9 -7.318 3.997 1.803 1.00 0.13 H new ATOM 0 HA VAL A 9 -6.038 5.939 3.573 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.829 4.914 2.619 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.643 3.447 4.576 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.388 5.012 4.978 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.403 3.559 4.817 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.910 2.474 2.357 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.685 2.528 2.472 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.858 3.316 1.107 1.00 0.13 H new ATOM 140 N LEU A 10 -4.923 7.037 1.495 1.00 0.11 N ATOM 141 CA LEU A 10 -4.619 7.846 0.329 1.00 0.11 C ATOM 142 C LEU A 10 -3.192 7.591 -0.112 1.00 0.11 C ATOM 143 O LEU A 10 -2.289 7.532 0.722 1.00 0.12 O ATOM 144 CB LEU A 10 -4.801 9.329 0.643 1.00 0.13 C ATOM 145 CG LEU A 10 -4.478 10.276 -0.512 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.677 10.412 -1.440 1.00 0.16 C ATOM 147 CD2 LEU A 10 -4.041 11.634 0.019 1.00 0.18 C ATOM 0 H LEU A 10 -4.460 7.344 2.351 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.304 7.572 -0.473 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.833 9.496 0.953 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.168 9.586 1.492 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.652 9.856 -1.086 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.430 11.090 -2.257 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.936 9.434 -1.846 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.525 10.810 -0.883 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.815 12.296 -0.817 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.843 12.066 0.617 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.152 11.514 0.637 1.00 0.18 H new ATOM 159 N ALA A 11 -2.991 7.419 -1.408 1.00 0.11 N ATOM 160 CA ALA A 11 -1.659 7.183 -1.934 1.00 0.12 C ATOM 161 C ALA A 11 -0.955 8.512 -2.191 1.00 0.12 C ATOM 162 O ALA A 11 -1.346 9.273 -3.082 1.00 0.14 O ATOM 163 CB ALA A 11 -1.731 6.360 -3.207 1.00 0.13 C ATOM 0 H ALA A 11 -3.730 7.438 -2.111 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.084 6.622 -1.198 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.724 6.192 -3.589 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.203 5.401 -2.994 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.317 6.895 -3.954 1.00 0.13 H new ATOM 169 N LEU A 12 0.069 8.790 -1.396 1.00 0.13 N ATOM 170 CA LEU A 12 0.823 10.029 -1.498 1.00 0.14 C ATOM 171 C LEU A 12 1.755 10.059 -2.704 1.00 0.15 C ATOM 172 O LEU A 12 1.959 11.112 -3.304 1.00 0.19 O ATOM 173 CB LEU A 12 1.650 10.245 -0.230 1.00 0.16 C ATOM 174 CG LEU A 12 0.860 10.764 0.973 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.102 9.714 1.488 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.800 11.223 2.088 1.00 0.21 C ATOM 0 H LEU A 12 0.399 8.162 -0.663 1.00 0.13 H new ATOM 0 HA LEU A 12 0.091 10.827 -1.623 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.122 9.301 0.043 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.451 10.950 -0.452 1.00 0.16 H new ATOM 0 HG LEU A 12 0.278 11.624 0.641 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.650 10.110 2.343 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.805 9.446 0.699 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.455 8.828 1.793 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.213 11.587 2.931 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.418 10.385 2.411 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.440 12.024 1.718 1.00 0.21 H new ATOM 188 N TYR A 13 2.336 8.921 -3.047 1.00 0.15 N ATOM 189 CA TYR A 13 3.269 8.867 -4.169 1.00 0.17 C ATOM 190 C TYR A 13 3.004 7.648 -5.037 1.00 0.16 C ATOM 191 O TYR A 13 2.245 6.758 -4.661 1.00 0.16 O ATOM 192 CB TYR A 13 4.725 8.828 -3.671 1.00 0.19 C ATOM 193 CG TYR A 13 4.963 9.574 -2.375 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.171 10.946 -2.368 1.00 0.20 C ATOM 195 CD2 TYR A 13 4.972 8.902 -1.161 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.381 11.629 -1.186 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.183 9.577 0.025 1.00 0.19 C ATOM 198 CZ TYR A 13 5.386 10.940 0.007 1.00 0.21 C ATOM 199 OH TYR A 13 5.598 11.614 1.187 1.00 0.24 O ATOM 0 H TYR A 13 2.183 8.030 -2.574 1.00 0.15 H new ATOM 0 HA TYR A 13 3.118 9.768 -4.763 1.00 0.17 H new ATOM 0 HB2 TYR A 13 5.023 7.788 -3.537 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.371 9.248 -4.442 1.00 0.19 H new ATOM 0 HD1 TYR A 13 5.169 11.488 -3.302 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.811 7.834 -1.143 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.540 12.697 -1.197 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.189 9.040 0.962 1.00 0.19 H new ATOM 0 HH TYR A 13 5.569 10.981 1.935 1.00 0.24 H new ATOM 209 N ASP A 14 3.634 7.622 -6.202 1.00 0.17 N ATOM 210 CA ASP A 14 3.499 6.517 -7.125 1.00 0.17 C ATOM 211 C ASP A 14 4.437 5.408 -6.697 1.00 0.16 C ATOM 212 O ASP A 14 5.593 5.656 -6.344 1.00 0.21 O ATOM 213 CB ASP A 14 3.824 6.961 -8.554 1.00 0.23 C ATOM 214 CG ASP A 14 3.603 5.864 -9.578 1.00 1.05 C ATOM 215 OD1 ASP A 14 4.496 5.012 -9.754 1.00 1.06 O ATOM 216 OD2 ASP A 14 2.531 5.854 -10.216 1.00 2.02 O ATOM 0 H ASP A 14 4.250 8.366 -6.529 1.00 0.17 H new ATOM 0 HA ASP A 14 2.470 6.159 -7.111 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.206 7.821 -8.811 1.00 0.23 H new ATOM 0 HB3 ASP A 14 4.862 7.290 -8.600 1.00 0.23 H new ATOM 221 N TYR A 15 3.942 4.197 -6.722 1.00 0.13 N ATOM 222 CA TYR A 15 4.733 3.049 -6.320 1.00 0.12 C ATOM 223 C TYR A 15 4.585 1.907 -7.316 1.00 0.14 C ATOM 224 O TYR A 15 3.502 1.675 -7.852 1.00 0.18 O ATOM 225 CB TYR A 15 4.324 2.570 -4.922 1.00 0.13 C ATOM 226 CG TYR A 15 5.072 1.335 -4.475 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.437 1.382 -4.239 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.417 0.118 -4.312 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.134 0.257 -3.848 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.108 -1.015 -3.923 1.00 0.26 C ATOM 231 CZ TYR A 15 6.466 -0.939 -3.693 1.00 0.29 C ATOM 232 OH TYR A 15 7.165 -2.061 -3.306 1.00 0.37 O ATOM 0 H TYR A 15 2.991 3.974 -7.017 1.00 0.13 H new ATOM 0 HA TYR A 15 5.777 3.361 -6.298 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.498 3.372 -4.205 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.254 2.362 -4.915 1.00 0.13 H new ATOM 0 HD1 TYR A 15 6.965 2.316 -4.363 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.354 0.057 -4.492 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.197 0.313 -3.664 1.00 0.27 H new ATOM 0 HE2 TYR A 15 4.588 -1.953 -3.800 1.00 0.26 H new ATOM 0 HH TYR A 15 7.352 -2.015 -2.345 1.00 0.37 H new ATOM 242 N GLN A 16 5.680 1.198 -7.540 1.00 0.14 N ATOM 243 CA GLN A 16 5.717 0.068 -8.452 1.00 0.18 C ATOM 244 C GLN A 16 6.032 -1.189 -7.651 1.00 0.16 C ATOM 245 O GLN A 16 6.983 -1.207 -6.872 1.00 0.18 O ATOM 246 CB GLN A 16 6.811 0.292 -9.510 1.00 0.25 C ATOM 247 CG GLN A 16 6.330 0.427 -10.953 1.00 0.65 C ATOM 248 CD GLN A 16 5.387 -0.680 -11.379 1.00 0.91 C ATOM 249 OE1 GLN A 16 4.383 -0.431 -12.047 1.00 1.25 O ATOM 250 NE2 GLN A 16 5.721 -1.917 -11.035 1.00 1.92 N ATOM 0 H GLN A 16 6.574 1.393 -7.090 1.00 0.14 H new ATOM 0 HA GLN A 16 4.755 -0.038 -8.954 1.00 0.18 H new ATOM 0 HB2 GLN A 16 7.364 1.194 -9.247 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.514 -0.540 -9.459 1.00 0.25 H new ATOM 0 HG2 GLN A 16 5.829 1.387 -11.073 1.00 0.65 H new ATOM 0 HG3 GLN A 16 7.194 0.434 -11.617 1.00 0.65 H new ATOM 0 HE21 GLN A 16 6.561 -2.083 -10.481 1.00 1.92 H new ATOM 0 HE22 GLN A 16 5.138 -2.702 -11.325 1.00 1.92 H new ATOM 259 N GLU A 17 5.226 -2.227 -7.822 1.00 0.16 N ATOM 260 CA GLU A 17 5.437 -3.482 -7.105 1.00 0.17 C ATOM 261 C GLU A 17 6.771 -4.108 -7.488 1.00 0.19 C ATOM 262 O GLU A 17 7.175 -4.054 -8.648 1.00 0.24 O ATOM 263 CB GLU A 17 4.308 -4.464 -7.405 1.00 0.19 C ATOM 264 CG GLU A 17 4.145 -4.768 -8.884 1.00 0.25 C ATOM 265 CD GLU A 17 2.832 -5.442 -9.193 1.00 0.31 C ATOM 266 OE1 GLU A 17 1.781 -4.779 -9.080 1.00 0.41 O ATOM 267 OE2 GLU A 17 2.843 -6.641 -9.535 1.00 0.56 O ATOM 0 H GLU A 17 4.421 -2.228 -8.449 1.00 0.16 H new ATOM 0 HA GLU A 17 5.446 -3.260 -6.038 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.495 -5.395 -6.870 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.372 -4.058 -7.021 1.00 0.19 H new ATOM 0 HG2 GLU A 17 4.216 -3.841 -9.452 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.964 -5.407 -9.213 1.00 0.25 H new ATOM 274 N LYS A 18 7.455 -4.694 -6.517 1.00 0.23 N ATOM 275 CA LYS A 18 8.739 -5.329 -6.789 1.00 0.27 C ATOM 276 C LYS A 18 8.597 -6.844 -6.722 1.00 0.36 C ATOM 277 O LYS A 18 9.098 -7.566 -7.584 1.00 0.47 O ATOM 278 CB LYS A 18 9.808 -4.857 -5.797 1.00 0.33 C ATOM 279 CG LYS A 18 9.934 -3.335 -5.700 1.00 0.32 C ATOM 280 CD LYS A 18 10.860 -2.908 -4.565 1.00 0.43 C ATOM 281 CE LYS A 18 10.181 -3.004 -3.199 1.00 0.53 C ATOM 282 NZ LYS A 18 10.024 -4.410 -2.741 1.00 0.63 N ATOM 0 H LYS A 18 7.149 -4.744 -5.545 1.00 0.23 H new ATOM 0 HA LYS A 18 9.055 -5.042 -7.792 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.575 -5.256 -4.810 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.772 -5.274 -6.090 1.00 0.33 H new ATOM 0 HG2 LYS A 18 10.312 -2.942 -6.644 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.947 -2.899 -5.546 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.752 -3.535 -4.570 1.00 0.43 H new ATOM 0 HD3 LYS A 18 11.190 -1.883 -4.734 1.00 0.43 H new ATOM 0 HE2 LYS A 18 10.766 -2.449 -2.466 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.201 -2.530 -3.249 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 9.986 -4.434 -1.702 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.144 -4.805 -3.129 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.832 -4.975 -3.071 1.00 0.63 H new ATOM 296 N SER A 19 7.889 -7.319 -5.706 1.00 0.38 N ATOM 297 CA SER A 19 7.680 -8.746 -5.522 1.00 0.47 C ATOM 298 C SER A 19 6.207 -9.098 -5.733 1.00 0.34 C ATOM 299 O SER A 19 5.357 -8.206 -5.799 1.00 0.25 O ATOM 300 CB SER A 19 8.133 -9.163 -4.114 1.00 0.62 C ATOM 301 OG SER A 19 7.117 -8.923 -3.151 1.00 0.71 O ATOM 0 H SER A 19 7.449 -6.734 -4.996 1.00 0.38 H new ATOM 0 HA SER A 19 8.273 -9.288 -6.258 1.00 0.47 H new ATOM 0 HB2 SER A 19 8.395 -10.221 -4.113 1.00 0.62 H new ATOM 0 HB3 SER A 19 9.033 -8.611 -3.841 1.00 0.62 H new ATOM 0 HG SER A 19 7.398 -8.200 -2.552 1.00 0.71 H new ATOM 307 N PRO A 20 5.884 -10.403 -5.847 1.00 0.41 N ATOM 308 CA PRO A 20 4.504 -10.881 -6.032 1.00 0.39 C ATOM 309 C PRO A 20 3.602 -10.567 -4.836 1.00 0.30 C ATOM 310 O PRO A 20 2.397 -10.823 -4.869 1.00 0.37 O ATOM 311 CB PRO A 20 4.677 -12.398 -6.177 1.00 0.49 C ATOM 312 CG PRO A 20 6.086 -12.574 -6.601 1.00 0.62 C ATOM 313 CD PRO A 20 6.835 -11.527 -5.847 1.00 0.58 C ATOM 0 HA PRO A 20 4.021 -10.400 -6.883 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.479 -12.911 -5.236 1.00 0.49 H new ATOM 0 HB3 PRO A 20 3.987 -12.807 -6.915 1.00 0.49 H new ATOM 0 HG2 PRO A 20 6.451 -13.573 -6.362 1.00 0.62 H new ATOM 0 HG3 PRO A 20 6.196 -12.443 -7.678 1.00 0.62 H new ATOM 0 HD2 PRO A 20 7.082 -11.851 -4.836 1.00 0.58 H new ATOM 0 HD3 PRO A 20 7.774 -11.266 -6.336 1.00 0.58 H new ATOM 321 N ALA A 21 4.189 -10.019 -3.779 1.00 0.24 N ATOM 322 CA ALA A 21 3.438 -9.667 -2.587 1.00 0.24 C ATOM 323 C ALA A 21 3.199 -8.170 -2.529 1.00 0.19 C ATOM 324 O ALA A 21 2.688 -7.656 -1.544 1.00 0.30 O ATOM 325 CB ALA A 21 4.162 -10.127 -1.332 1.00 0.39 C ATOM 0 H ALA A 21 5.186 -9.809 -3.726 1.00 0.24 H new ATOM 0 HA ALA A 21 2.475 -10.176 -2.636 1.00 0.24 H new ATOM 0 HB1 ALA A 21 3.579 -9.851 -0.454 1.00 0.39 H new ATOM 0 HB2 ALA A 21 4.286 -11.210 -1.360 1.00 0.39 H new ATOM 0 HB3 ALA A 21 5.141 -9.651 -1.282 1.00 0.39 H new ATOM 331 N GLU A 22 3.562 -7.477 -3.595 1.00 0.22 N ATOM 332 CA GLU A 22 3.392 -6.030 -3.657 1.00 0.16 C ATOM 333 C GLU A 22 2.383 -5.658 -4.730 1.00 0.13 C ATOM 334 O GLU A 22 2.159 -6.421 -5.675 1.00 0.17 O ATOM 335 CB GLU A 22 4.723 -5.317 -3.945 1.00 0.22 C ATOM 336 CG GLU A 22 5.591 -5.071 -2.717 1.00 0.20 C ATOM 337 CD GLU A 22 6.957 -5.695 -2.845 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.715 -5.315 -3.758 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.277 -6.577 -2.030 1.00 0.66 O ATOM 0 H GLU A 22 3.976 -7.890 -4.430 1.00 0.22 H new ATOM 0 HA GLU A 22 3.028 -5.705 -2.682 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.290 -5.911 -4.661 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.511 -4.360 -4.421 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.698 -3.998 -2.560 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.092 -5.474 -1.836 1.00 0.20 H new ATOM 346 N VAL A 23 1.772 -4.490 -4.580 1.00 0.10 N ATOM 347 CA VAL A 23 0.809 -4.004 -5.555 1.00 0.10 C ATOM 348 C VAL A 23 1.167 -2.592 -5.988 1.00 0.11 C ATOM 349 O VAL A 23 1.601 -1.768 -5.182 1.00 0.18 O ATOM 350 CB VAL A 23 -0.655 -4.043 -5.043 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.247 -5.428 -5.218 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.762 -3.586 -3.595 1.00 0.11 C ATOM 0 H VAL A 23 1.927 -3.862 -3.791 1.00 0.10 H new ATOM 0 HA VAL A 23 0.863 -4.682 -6.407 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.231 -3.342 -5.646 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.274 -5.434 -4.853 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.236 -5.698 -6.274 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.657 -6.150 -4.653 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.803 -3.628 -3.276 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -0.162 -4.239 -2.962 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.398 -2.562 -3.509 1.00 0.11 H new ATOM 362 N THR A 24 1.011 -2.332 -7.269 1.00 0.13 N ATOM 363 CA THR A 24 1.329 -1.032 -7.827 1.00 0.13 C ATOM 364 C THR A 24 0.196 -0.034 -7.585 1.00 0.14 C ATOM 365 O THR A 24 -0.969 -0.309 -7.888 1.00 0.19 O ATOM 366 CB THR A 24 1.619 -1.158 -9.331 1.00 0.16 C ATOM 367 OG1 THR A 24 2.730 -2.042 -9.527 1.00 0.21 O ATOM 368 CG2 THR A 24 1.911 0.191 -9.958 1.00 0.17 C ATOM 0 H THR A 24 0.663 -3.008 -7.949 1.00 0.13 H new ATOM 0 HA THR A 24 2.220 -0.656 -7.324 1.00 0.13 H new ATOM 0 HB THR A 24 0.732 -1.562 -9.819 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.417 -2.970 -9.508 1.00 0.21 H new ATOM 0 HG21 THR A 24 2.111 0.062 -11.022 1.00 0.17 H new ATOM 0 HG22 THR A 24 1.050 0.847 -9.828 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.782 0.635 -9.476 1.00 0.17 H new ATOM 376 N MET A 25 0.552 1.120 -7.033 1.00 0.14 N ATOM 377 CA MET A 25 -0.414 2.173 -6.731 1.00 0.15 C ATOM 378 C MET A 25 0.001 3.482 -7.399 1.00 0.15 C ATOM 379 O MET A 25 1.118 3.600 -7.908 1.00 0.18 O ATOM 380 CB MET A 25 -0.525 2.372 -5.214 1.00 0.18 C ATOM 381 CG MET A 25 0.720 2.987 -4.588 1.00 0.20 C ATOM 382 SD MET A 25 0.419 3.705 -2.961 1.00 0.30 S ATOM 383 CE MET A 25 -0.599 2.448 -2.201 1.00 0.56 C ATOM 0 H MET A 25 1.513 1.353 -6.783 1.00 0.14 H new ATOM 0 HA MET A 25 -1.387 1.872 -7.120 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.382 3.011 -5.001 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.721 1.409 -4.743 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.491 2.222 -4.503 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.109 3.759 -5.252 1.00 0.20 H new ATOM 0 HE1 MET A 25 -0.892 2.772 -1.202 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.491 2.287 -2.807 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.036 1.517 -2.130 1.00 0.56 H new ATOM 393 N LYS A 26 -0.902 4.456 -7.400 1.00 0.17 N ATOM 394 CA LYS A 26 -0.632 5.766 -7.999 1.00 0.19 C ATOM 395 C LYS A 26 -1.052 6.881 -7.048 1.00 0.18 C ATOM 396 O LYS A 26 -2.019 6.732 -6.303 1.00 0.19 O ATOM 397 CB LYS A 26 -1.361 5.949 -9.346 1.00 0.23 C ATOM 398 CG LYS A 26 -0.592 5.410 -10.542 1.00 0.43 C ATOM 399 CD LYS A 26 -0.773 3.911 -10.704 1.00 0.70 C ATOM 400 CE LYS A 26 0.378 3.298 -11.484 1.00 1.43 C ATOM 401 NZ LYS A 26 1.677 3.457 -10.774 1.00 2.63 N ATOM 0 H LYS A 26 -1.832 4.366 -6.992 1.00 0.17 H new ATOM 0 HA LYS A 26 0.441 5.816 -8.182 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.329 5.451 -9.294 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -1.557 7.010 -9.501 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -0.928 5.916 -11.447 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.468 5.637 -10.424 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -0.840 3.442 -9.722 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -1.712 3.709 -11.219 1.00 0.70 H new ATOM 0 HE2 LYS A 26 0.182 2.239 -11.648 1.00 1.43 H new ATOM 0 HE3 LYS A 26 0.441 3.767 -12.466 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 2.354 2.750 -11.126 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 2.052 4.412 -10.946 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 1.534 3.320 -9.753 1.00 2.63 H new ATOM 415 N LYS A 27 -0.323 7.989 -7.081 1.00 0.20 N ATOM 416 CA LYS A 27 -0.632 9.137 -6.228 1.00 0.21 C ATOM 417 C LYS A 27 -1.999 9.700 -6.598 1.00 0.20 C ATOM 418 O LYS A 27 -2.290 9.922 -7.778 1.00 0.23 O ATOM 419 CB LYS A 27 0.461 10.227 -6.345 1.00 0.28 C ATOM 420 CG LYS A 27 -0.065 11.660 -6.408 1.00 0.30 C ATOM 421 CD LYS A 27 -0.257 12.265 -5.027 1.00 0.43 C ATOM 422 CE LYS A 27 -0.604 13.744 -5.113 1.00 0.98 C ATOM 423 NZ LYS A 27 -0.210 14.481 -3.883 1.00 1.29 N ATOM 0 H LYS A 27 0.486 8.120 -7.688 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.655 8.804 -5.190 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.134 10.139 -5.492 1.00 0.28 H new ATOM 0 HB3 LYS A 27 1.053 10.033 -7.239 1.00 0.28 H new ATOM 0 HG2 LYS A 27 0.631 12.275 -6.978 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -1.014 11.673 -6.943 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -1.051 11.733 -4.502 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.654 12.137 -4.442 1.00 0.43 H new ATOM 0 HE2 LYS A 27 -0.103 14.184 -5.975 1.00 0.98 H new ATOM 0 HE3 LYS A 27 -1.676 13.856 -5.275 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 -0.464 15.484 -3.983 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 -0.707 14.078 -3.063 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 0.817 14.396 -3.742 1.00 1.29 H new ATOM 437 N GLY A 28 -2.836 9.914 -5.592 1.00 0.21 N ATOM 438 CA GLY A 28 -4.169 10.443 -5.842 1.00 0.23 C ATOM 439 C GLY A 28 -5.215 9.344 -5.883 1.00 0.23 C ATOM 440 O GLY A 28 -6.396 9.598 -6.121 1.00 0.29 O ATOM 0 H GLY A 28 -2.621 9.733 -4.611 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.427 11.161 -5.063 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.173 10.984 -6.788 1.00 0.23 H new ATOM 444 N ASP A 29 -4.774 8.115 -5.659 1.00 0.21 N ATOM 445 CA ASP A 29 -5.662 6.966 -5.667 1.00 0.22 C ATOM 446 C ASP A 29 -6.065 6.612 -4.249 1.00 0.19 C ATOM 447 O ASP A 29 -5.307 6.844 -3.302 1.00 0.20 O ATOM 448 CB ASP A 29 -4.983 5.764 -6.326 1.00 0.24 C ATOM 449 CG ASP A 29 -5.391 5.584 -7.774 1.00 0.46 C ATOM 450 OD1 ASP A 29 -5.349 6.578 -8.534 1.00 0.80 O ATOM 451 OD2 ASP A 29 -5.754 4.455 -8.166 1.00 0.77 O ATOM 0 H ASP A 29 -3.798 7.889 -5.468 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.552 7.223 -6.242 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -3.901 5.887 -6.270 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -5.230 4.861 -5.768 1.00 0.24 H new ATOM 456 N ILE A 30 -7.256 6.065 -4.100 1.00 0.19 N ATOM 457 CA ILE A 30 -7.751 5.675 -2.792 1.00 0.18 C ATOM 458 C ILE A 30 -7.579 4.171 -2.618 1.00 0.17 C ATOM 459 O ILE A 30 -8.215 3.365 -3.305 1.00 0.23 O ATOM 460 CB ILE A 30 -9.238 6.091 -2.589 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.366 7.581 -2.222 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.897 5.244 -1.510 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.739 8.534 -3.221 1.00 0.22 C ATOM 0 H ILE A 30 -7.900 5.880 -4.869 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.171 6.198 -2.032 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.748 5.924 -3.538 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.423 7.827 -2.120 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.905 7.742 -1.247 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.935 5.554 -1.387 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.864 4.194 -1.801 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.365 5.376 -0.568 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.877 9.560 -2.881 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.674 8.321 -3.308 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.215 8.407 -4.193 1.00 0.22 H new ATOM 475 N LEU A 31 -6.692 3.806 -1.712 1.00 0.15 N ATOM 476 CA LEU A 31 -6.390 2.408 -1.443 1.00 0.15 C ATOM 477 C LEU A 31 -7.191 1.910 -0.251 1.00 0.14 C ATOM 478 O LEU A 31 -7.587 2.692 0.615 1.00 0.17 O ATOM 479 CB LEU A 31 -4.892 2.237 -1.155 1.00 0.16 C ATOM 480 CG LEU A 31 -3.980 2.015 -2.373 1.00 0.17 C ATOM 481 CD1 LEU A 31 -4.097 0.593 -2.896 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.278 3.020 -3.478 1.00 0.18 C ATOM 0 H LEU A 31 -6.161 4.465 -1.143 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.660 1.825 -2.323 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.543 3.123 -0.625 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.769 1.392 -0.478 1.00 0.16 H new ATOM 0 HG LEU A 31 -2.953 2.171 -2.044 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.441 0.467 -3.757 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -3.807 -0.108 -2.113 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.127 0.398 -3.194 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.617 2.836 -4.325 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.315 2.913 -3.797 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -4.116 4.031 -3.104 1.00 0.18 H new ATOM 494 N THR A 32 -7.440 0.620 -0.217 1.00 0.16 N ATOM 495 CA THR A 32 -8.168 0.020 0.880 1.00 0.16 C ATOM 496 C THR A 32 -7.199 -0.736 1.783 1.00 0.14 C ATOM 497 O THR A 32 -6.460 -1.596 1.312 1.00 0.15 O ATOM 498 CB THR A 32 -9.256 -0.938 0.364 1.00 0.19 C ATOM 499 OG1 THR A 32 -10.014 -0.306 -0.682 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.180 -1.344 1.498 1.00 0.20 C ATOM 0 H THR A 32 -7.148 -0.037 -0.940 1.00 0.16 H new ATOM 0 HA THR A 32 -8.655 0.814 1.446 1.00 0.16 H new ATOM 0 HB THR A 32 -8.774 -1.831 -0.035 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.703 -0.923 -1.006 1.00 0.27 H new ATOM 0 HG21 THR A 32 -10.945 -2.022 1.119 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.603 -1.846 2.275 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.656 -0.456 1.915 1.00 0.20 H new ATOM 508 N LEU A 33 -7.198 -0.411 3.069 1.00 0.13 N ATOM 509 CA LEU A 33 -6.302 -1.057 4.017 1.00 0.12 C ATOM 510 C LEU A 33 -6.812 -2.435 4.400 1.00 0.13 C ATOM 511 O LEU A 33 -7.997 -2.617 4.688 1.00 0.20 O ATOM 512 CB LEU A 33 -6.130 -0.214 5.279 1.00 0.13 C ATOM 513 CG LEU A 33 -4.794 0.521 5.398 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.723 1.269 6.715 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.616 -0.436 5.276 1.00 0.13 C ATOM 0 H LEU A 33 -7.808 0.296 3.479 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.335 -1.159 3.524 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -6.934 0.520 5.318 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.248 -0.862 6.148 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.733 1.234 4.576 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -3.767 1.788 6.788 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.535 1.995 6.765 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -4.816 0.563 7.540 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.684 0.121 5.365 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.670 -1.182 6.069 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.650 -0.933 4.307 1.00 0.13 H new ATOM 527 N LEU A 34 -5.906 -3.393 4.390 1.00 0.13 N ATOM 528 CA LEU A 34 -6.230 -4.766 4.731 1.00 0.14 C ATOM 529 C LEU A 34 -5.482 -5.193 5.993 1.00 0.16 C ATOM 530 O LEU A 34 -6.023 -5.904 6.839 1.00 0.19 O ATOM 531 CB LEU A 34 -5.864 -5.684 3.564 1.00 0.15 C ATOM 532 CG LEU A 34 -6.401 -5.245 2.198 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.933 -6.201 1.115 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.923 -5.156 2.216 1.00 0.20 C ATOM 0 H LEU A 34 -4.927 -3.243 4.146 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.300 -4.840 4.924 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.778 -5.755 3.504 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.237 -6.685 3.779 1.00 0.15 H new ATOM 0 HG LEU A 34 -6.008 -4.252 1.978 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -6.322 -5.876 0.150 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.844 -6.209 1.083 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.297 -7.205 1.334 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -8.281 -4.843 1.235 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.342 -6.132 2.460 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.236 -4.429 2.966 1.00 0.20 H new ATOM 546 N ASN A 35 -4.234 -4.751 6.109 1.00 0.15 N ATOM 547 CA ASN A 35 -3.398 -5.078 7.259 1.00 0.17 C ATOM 548 C ASN A 35 -2.300 -4.032 7.416 1.00 0.16 C ATOM 549 O ASN A 35 -1.476 -3.849 6.520 1.00 0.24 O ATOM 550 CB ASN A 35 -2.778 -6.472 7.093 1.00 0.20 C ATOM 551 CG ASN A 35 -2.041 -6.944 8.336 1.00 0.26 C ATOM 552 OD1 ASN A 35 -1.479 -6.151 9.092 1.00 0.48 O ATOM 553 ND2 ASN A 35 -2.036 -8.245 8.556 1.00 0.56 N ATOM 0 H ASN A 35 -3.776 -4.161 5.415 1.00 0.15 H new ATOM 0 HA ASN A 35 -4.020 -5.080 8.154 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.564 -7.187 6.849 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -2.087 -6.459 6.250 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -1.556 -8.622 9.373 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -2.512 -8.874 7.909 1.00 0.56 H new ATOM 560 N SER A 36 -2.290 -3.348 8.549 1.00 0.17 N ATOM 561 CA SER A 36 -1.294 -2.328 8.813 1.00 0.17 C ATOM 562 C SER A 36 -0.531 -2.632 10.104 1.00 0.21 C ATOM 563 O SER A 36 -0.190 -1.726 10.867 1.00 0.26 O ATOM 564 CB SER A 36 -1.969 -0.957 8.895 1.00 0.21 C ATOM 565 OG SER A 36 -3.281 -1.061 9.429 1.00 0.29 O ATOM 0 H SER A 36 -2.965 -3.483 9.302 1.00 0.17 H new ATOM 0 HA SER A 36 -0.574 -2.321 7.995 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.372 -0.291 9.518 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.012 -0.510 7.902 1.00 0.21 H new ATOM 0 HG SER A 36 -3.688 -0.171 9.472 1.00 0.29 H new ATOM 571 N THR A 37 -0.262 -3.915 10.338 1.00 0.23 N ATOM 572 CA THR A 37 0.462 -4.335 11.532 1.00 0.30 C ATOM 573 C THR A 37 1.962 -4.078 11.376 1.00 0.28 C ATOM 574 O THR A 37 2.730 -4.165 12.334 1.00 0.32 O ATOM 575 CB THR A 37 0.200 -5.822 11.862 1.00 0.36 C ATOM 576 OG1 THR A 37 0.459 -6.075 13.250 1.00 0.44 O ATOM 577 CG2 THR A 37 1.051 -6.759 11.009 1.00 0.37 C ATOM 0 H THR A 37 -0.534 -4.678 9.718 1.00 0.23 H new ATOM 0 HA THR A 37 0.091 -3.739 12.366 1.00 0.30 H new ATOM 0 HB THR A 37 -0.848 -6.020 11.637 1.00 0.36 H new ATOM 0 HG1 THR A 37 1.264 -5.589 13.526 1.00 0.44 H new ATOM 0 HG21 THR A 37 0.833 -7.793 11.276 1.00 0.37 H new ATOM 0 HG22 THR A 37 0.822 -6.600 9.955 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.107 -6.554 11.186 1.00 0.37 H new ATOM 585 N ASN A 38 2.368 -3.749 10.158 1.00 0.22 N ATOM 586 CA ASN A 38 3.761 -3.461 9.851 1.00 0.21 C ATOM 587 C ASN A 38 3.924 -1.947 9.793 1.00 0.20 C ATOM 588 O ASN A 38 2.987 -1.238 9.434 1.00 0.23 O ATOM 589 CB ASN A 38 4.139 -4.135 8.524 1.00 0.21 C ATOM 590 CG ASN A 38 5.640 -4.159 8.229 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.382 -3.247 8.596 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.096 -5.200 7.540 1.00 0.27 N ATOM 0 H ASN A 38 1.742 -3.674 9.356 1.00 0.22 H new ATOM 0 HA ASN A 38 4.430 -3.856 10.616 1.00 0.21 H new ATOM 0 HB2 ASN A 38 3.767 -5.160 8.533 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.630 -3.618 7.711 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.086 -5.259 7.301 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.456 -5.940 7.250 1.00 0.27 H new ATOM 599 N LYS A 39 5.085 -1.446 10.169 1.00 0.20 N ATOM 600 CA LYS A 39 5.332 -0.033 10.201 1.00 0.23 C ATOM 601 C LYS A 39 5.893 0.496 8.887 1.00 0.18 C ATOM 602 O LYS A 39 5.710 1.666 8.555 1.00 0.25 O ATOM 603 CB LYS A 39 6.325 0.214 11.330 1.00 0.38 C ATOM 604 CG LYS A 39 5.716 0.313 12.726 1.00 1.06 C ATOM 605 CD LYS A 39 6.784 0.213 13.801 1.00 1.56 C ATOM 606 CE LYS A 39 6.172 0.342 15.185 1.00 2.65 C ATOM 607 NZ LYS A 39 7.108 -0.090 16.252 1.00 3.36 N ATOM 0 H LYS A 39 5.880 -2.016 10.460 1.00 0.20 H new ATOM 0 HA LYS A 39 4.392 0.494 10.361 1.00 0.23 H new ATOM 0 HB2 LYS A 39 7.059 -0.592 11.328 1.00 0.38 H new ATOM 0 HB3 LYS A 39 6.865 1.138 11.121 1.00 0.38 H new ATOM 0 HG2 LYS A 39 5.183 1.258 12.827 1.00 1.06 H new ATOM 0 HG3 LYS A 39 4.983 -0.482 12.863 1.00 1.06 H new ATOM 0 HD2 LYS A 39 7.303 -0.742 13.716 1.00 1.56 H new ATOM 0 HD3 LYS A 39 7.529 0.995 13.654 1.00 1.56 H new ATOM 0 HE2 LYS A 39 5.881 1.378 15.357 1.00 2.65 H new ATOM 0 HE3 LYS A 39 5.263 -0.257 15.236 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 6.649 0.015 17.179 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 7.367 -1.086 16.104 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 7.965 0.498 16.221 1.00 3.36 H new ATOM 621 N ASP A 40 6.573 -0.354 8.143 1.00 0.17 N ATOM 622 CA ASP A 40 7.173 0.074 6.880 1.00 0.16 C ATOM 623 C ASP A 40 6.342 -0.352 5.680 1.00 0.13 C ATOM 624 O ASP A 40 6.416 0.263 4.614 1.00 0.14 O ATOM 625 CB ASP A 40 8.587 -0.490 6.720 1.00 0.22 C ATOM 626 CG ASP A 40 9.564 0.046 7.740 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.864 1.256 7.704 1.00 0.56 O ATOM 628 OD2 ASP A 40 10.043 -0.747 8.578 1.00 0.64 O ATOM 0 H ASP A 40 6.727 -1.334 8.381 1.00 0.17 H new ATOM 0 HA ASP A 40 7.211 1.163 6.915 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.548 -1.576 6.800 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.952 -0.257 5.720 1.00 0.22 H new ATOM 633 N TRP A 41 5.538 -1.385 5.855 1.00 0.11 N ATOM 634 CA TRP A 41 4.734 -1.913 4.760 1.00 0.11 C ATOM 635 C TRP A 41 3.287 -2.138 5.179 1.00 0.10 C ATOM 636 O TRP A 41 3.020 -2.710 6.230 1.00 0.13 O ATOM 637 CB TRP A 41 5.339 -3.230 4.264 1.00 0.11 C ATOM 638 CG TRP A 41 6.690 -3.069 3.630 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.899 -3.122 4.260 1.00 0.18 C ATOM 640 CD2 TRP A 41 6.968 -2.827 2.245 1.00 0.14 C ATOM 641 NE1 TRP A 41 8.912 -2.925 3.353 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.367 -2.741 2.112 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.174 -2.673 1.107 1.00 0.14 C ATOM 644 CZ2 TRP A 41 8.984 -2.509 0.886 1.00 0.22 C ATOM 645 CZ3 TRP A 41 6.788 -2.444 -0.107 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.182 -2.363 -0.210 1.00 0.20 C ATOM 0 H TRP A 41 5.422 -1.876 6.741 1.00 0.11 H new ATOM 0 HA TRP A 41 4.738 -1.176 3.957 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.420 -3.921 5.103 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.660 -3.683 3.542 1.00 0.11 H new ATOM 0 HD1 TRP A 41 8.039 -3.294 5.317 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.909 -2.917 3.570 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.098 -2.732 1.176 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.059 -2.447 0.804 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.183 -2.325 -0.994 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.632 -2.182 -1.175 1.00 0.20 H new ATOM 657 N TRP A 42 2.354 -1.684 4.356 1.00 0.09 N ATOM 658 CA TRP A 42 0.940 -1.851 4.645 1.00 0.10 C ATOM 659 C TRP A 42 0.270 -2.652 3.536 1.00 0.11 C ATOM 660 O TRP A 42 0.496 -2.400 2.351 1.00 0.12 O ATOM 661 CB TRP A 42 0.250 -0.487 4.806 1.00 0.10 C ATOM 662 CG TRP A 42 0.453 0.136 6.157 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.234 -0.337 7.160 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.134 1.348 6.651 1.00 0.12 C ATOM 665 NE1 TRP A 42 1.173 0.496 8.245 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.343 1.543 7.955 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.011 2.287 6.117 1.00 0.14 C ATOM 668 CZ2 TRP A 42 -0.028 2.638 8.729 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.381 3.379 6.883 1.00 0.17 C ATOM 670 CH2 TRP A 42 -0.889 3.543 8.176 1.00 0.19 C ATOM 0 H TRP A 42 2.552 -1.197 3.482 1.00 0.09 H new ATOM 0 HA TRP A 42 0.843 -2.395 5.584 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.626 0.193 4.042 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.819 -0.607 4.628 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.821 -1.242 7.110 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.667 0.358 9.127 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.399 2.165 5.116 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.351 2.768 9.732 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.059 4.113 6.473 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.195 4.403 8.753 1.00 0.19 H new ATOM 681 N LYS A 43 -0.531 -3.633 3.924 1.00 0.12 N ATOM 682 CA LYS A 43 -1.244 -4.457 2.963 1.00 0.15 C ATOM 683 C LYS A 43 -2.509 -3.733 2.542 1.00 0.12 C ATOM 684 O LYS A 43 -3.345 -3.403 3.383 1.00 0.13 O ATOM 685 CB LYS A 43 -1.600 -5.818 3.571 1.00 0.22 C ATOM 686 CG LYS A 43 -2.163 -6.816 2.560 1.00 0.27 C ATOM 687 CD LYS A 43 -2.554 -8.126 3.233 1.00 0.43 C ATOM 688 CE LYS A 43 -2.887 -9.225 2.226 1.00 1.04 C ATOM 689 NZ LYS A 43 -3.905 -8.800 1.227 1.00 1.83 N ATOM 0 H LYS A 43 -0.703 -3.877 4.899 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.606 -4.630 2.097 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.709 -6.245 4.031 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.330 -5.670 4.367 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -3.034 -6.384 2.066 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.421 -7.010 1.786 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -1.737 -8.460 3.873 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -3.416 -7.956 3.878 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.977 -9.524 1.706 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.252 -10.103 2.760 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -4.106 -9.588 0.579 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -4.779 -8.524 1.718 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -3.542 -7.990 0.685 1.00 1.83 H new ATOM 703 N VAL A 44 -2.643 -3.481 1.254 1.00 0.12 N ATOM 704 CA VAL A 44 -3.799 -2.778 0.736 1.00 0.12 C ATOM 705 C VAL A 44 -4.393 -3.500 -0.468 1.00 0.12 C ATOM 706 O VAL A 44 -3.837 -4.488 -0.958 1.00 0.17 O ATOM 707 CB VAL A 44 -3.445 -1.333 0.326 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.176 -0.469 1.549 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.245 -1.325 -0.610 1.00 0.17 C ATOM 0 H VAL A 44 -1.962 -3.754 0.545 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.534 -2.752 1.540 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.300 -0.911 -0.202 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -2.929 0.544 1.232 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -4.064 -0.445 2.180 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.342 -0.886 2.113 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -2.009 -0.298 -0.890 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.387 -1.771 -0.106 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.478 -1.900 -1.506 1.00 0.17 H new ATOM 719 N GLU A 45 -5.526 -2.998 -0.927 1.00 0.13 N ATOM 720 CA GLU A 45 -6.221 -3.563 -2.068 1.00 0.16 C ATOM 721 C GLU A 45 -6.572 -2.466 -3.068 1.00 0.16 C ATOM 722 O GLU A 45 -7.146 -1.438 -2.693 1.00 0.18 O ATOM 723 CB GLU A 45 -7.493 -4.271 -1.592 1.00 0.27 C ATOM 724 CG GLU A 45 -8.259 -4.999 -2.687 1.00 0.40 C ATOM 725 CD GLU A 45 -9.333 -5.913 -2.126 1.00 0.77 C ATOM 726 OE1 GLU A 45 -9.927 -5.577 -1.078 1.00 1.35 O ATOM 727 OE2 GLU A 45 -9.571 -6.987 -2.717 1.00 0.93 O ATOM 0 H GLU A 45 -5.990 -2.187 -0.518 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.571 -4.285 -2.562 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.225 -4.988 -0.816 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.153 -3.535 -1.133 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -8.718 -4.269 -3.354 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.563 -5.585 -3.287 1.00 0.40 H new ATOM 734 N VAL A 46 -6.193 -2.670 -4.326 1.00 0.18 N ATOM 735 CA VAL A 46 -6.488 -1.710 -5.385 1.00 0.21 C ATOM 736 C VAL A 46 -7.314 -2.369 -6.450 1.00 0.24 C ATOM 737 O VAL A 46 -6.817 -3.265 -7.114 1.00 0.25 O ATOM 738 CB VAL A 46 -5.242 -1.159 -6.102 1.00 0.21 C ATOM 739 CG1 VAL A 46 -5.138 0.344 -5.938 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.994 -1.878 -5.647 1.00 0.26 C ATOM 0 H VAL A 46 -5.679 -3.494 -4.638 1.00 0.18 H new ATOM 0 HA VAL A 46 -7.000 -0.888 -4.885 1.00 0.21 H new ATOM 0 HB VAL A 46 -5.346 -1.352 -7.170 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -4.249 0.706 -6.454 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -6.023 0.818 -6.363 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -5.068 0.590 -4.879 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -3.128 -1.470 -6.169 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.867 -1.743 -4.573 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -4.084 -2.941 -5.871 1.00 0.26 H new ATOM 750 N ASN A 47 -8.552 -1.906 -6.593 1.00 0.31 N ATOM 751 CA ASN A 47 -9.531 -2.380 -7.580 1.00 0.40 C ATOM 752 C ASN A 47 -9.824 -3.872 -7.483 1.00 0.46 C ATOM 753 O ASN A 47 -10.965 -4.284 -7.265 1.00 0.94 O ATOM 754 CB ASN A 47 -9.138 -1.976 -9.021 1.00 0.46 C ATOM 755 CG ASN A 47 -7.833 -2.551 -9.565 1.00 0.92 C ATOM 756 OD1 ASN A 47 -7.798 -3.683 -10.048 1.00 1.69 O ATOM 757 ND2 ASN A 47 -6.758 -1.765 -9.526 1.00 0.88 N ATOM 0 H ASN A 47 -8.921 -1.160 -6.003 1.00 0.31 H new ATOM 0 HA ASN A 47 -10.463 -1.874 -7.330 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.946 -2.274 -9.690 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -9.074 -0.889 -9.064 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.870 -2.096 -9.904 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -6.823 -0.832 -9.118 1.00 0.88 H new ATOM 764 N ASP A 48 -8.794 -4.654 -7.620 1.00 0.33 N ATOM 765 CA ASP A 48 -8.897 -6.113 -7.578 1.00 0.32 C ATOM 766 C ASP A 48 -7.578 -6.768 -7.172 1.00 0.28 C ATOM 767 O ASP A 48 -7.529 -7.967 -6.911 1.00 0.33 O ATOM 768 CB ASP A 48 -9.317 -6.643 -8.954 1.00 0.38 C ATOM 769 CG ASP A 48 -9.712 -8.106 -8.928 1.00 0.47 C ATOM 770 OD1 ASP A 48 -10.821 -8.418 -8.441 1.00 0.62 O ATOM 771 OD2 ASP A 48 -8.923 -8.949 -9.404 1.00 0.52 O ATOM 0 H ASP A 48 -7.845 -4.311 -7.766 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.646 -6.366 -6.828 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -10.155 -6.052 -9.325 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.495 -6.506 -9.657 1.00 0.38 H new ATOM 776 N ARG A 49 -6.514 -5.982 -7.102 1.00 0.23 N ATOM 777 CA ARG A 49 -5.201 -6.508 -6.759 1.00 0.21 C ATOM 778 C ARG A 49 -4.887 -6.266 -5.293 1.00 0.19 C ATOM 779 O ARG A 49 -4.973 -5.138 -4.806 1.00 0.30 O ATOM 780 CB ARG A 49 -4.116 -5.863 -7.626 1.00 0.25 C ATOM 781 CG ARG A 49 -4.272 -6.120 -9.122 1.00 0.31 C ATOM 782 CD ARG A 49 -4.117 -7.598 -9.476 1.00 0.35 C ATOM 783 NE ARG A 49 -5.379 -8.343 -9.383 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.457 -9.659 -9.166 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.352 -10.377 -8.987 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.638 -10.256 -9.120 1.00 0.51 N ATOM 0 H ARG A 49 -6.534 -4.978 -7.278 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.216 -7.582 -6.945 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -4.120 -4.787 -7.452 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -3.143 -6.234 -7.305 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -5.252 -5.772 -9.448 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.529 -5.538 -9.668 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.724 -7.685 -10.489 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.383 -8.051 -8.809 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.250 -7.824 -9.491 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.439 -9.923 -9.015 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.418 -11.381 -8.822 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.490 -9.711 -9.250 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -6.695 -11.261 -8.954 1.00 0.51 H new ATOM 800 N GLN A 50 -4.539 -7.330 -4.593 1.00 0.15 N ATOM 801 CA GLN A 50 -4.191 -7.236 -3.188 1.00 0.14 C ATOM 802 C GLN A 50 -2.693 -7.419 -3.006 1.00 0.12 C ATOM 803 O GLN A 50 -2.077 -8.256 -3.670 1.00 0.18 O ATOM 804 CB GLN A 50 -4.935 -8.292 -2.374 1.00 0.18 C ATOM 805 CG GLN A 50 -6.417 -8.019 -2.223 1.00 0.24 C ATOM 806 CD GLN A 50 -7.090 -8.991 -1.265 1.00 0.38 C ATOM 807 OE1 GLN A 50 -6.421 -9.609 -0.432 1.00 1.21 O ATOM 808 NE2 GLN A 50 -8.414 -9.106 -1.333 1.00 1.19 N ATOM 0 H GLN A 50 -4.490 -8.274 -4.977 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.482 -6.248 -2.832 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.801 -9.264 -2.849 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.485 -8.357 -1.383 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.561 -7.000 -1.864 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.897 -8.084 -3.199 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -8.936 -8.581 -2.034 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -8.907 -9.720 -0.684 1.00 1.19 H new ATOM 817 N GLY A 51 -2.110 -6.623 -2.125 1.00 0.10 N ATOM 818 CA GLY A 51 -0.689 -6.728 -1.857 1.00 0.10 C ATOM 819 C GLY A 51 -0.181 -5.638 -0.950 1.00 0.09 C ATOM 820 O GLY A 51 -0.965 -4.879 -0.390 1.00 0.11 O ATOM 0 H GLY A 51 -2.595 -5.904 -1.589 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.481 -7.697 -1.404 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.143 -6.693 -2.800 1.00 0.10 H new ATOM 824 N PHE A 52 1.123 -5.569 -0.797 1.00 0.09 N ATOM 825 CA PHE A 52 1.740 -4.614 0.100 1.00 0.09 C ATOM 826 C PHE A 52 2.329 -3.403 -0.608 1.00 0.09 C ATOM 827 O PHE A 52 2.759 -3.475 -1.762 1.00 0.09 O ATOM 828 CB PHE A 52 2.839 -5.320 0.884 1.00 0.11 C ATOM 829 CG PHE A 52 2.320 -6.300 1.891 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.778 -7.511 1.483 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.379 -6.014 3.243 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.302 -8.417 2.411 1.00 0.19 C ATOM 833 CE2 PHE A 52 1.905 -6.916 4.175 1.00 0.16 C ATOM 834 CZ PHE A 52 1.368 -8.117 3.757 1.00 0.19 C ATOM 0 H PHE A 52 1.784 -6.170 -1.288 1.00 0.09 H new ATOM 0 HA PHE A 52 0.955 -4.238 0.756 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.495 -5.841 0.186 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.447 -4.573 1.395 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.728 -7.747 0.430 1.00 0.16 H new ATOM 0 HD2 PHE A 52 2.800 -5.076 3.573 1.00 0.14 H new ATOM 0 HE1 PHE A 52 0.880 -9.356 2.085 1.00 0.19 H new ATOM 0 HE2 PHE A 52 1.954 -6.682 5.228 1.00 0.16 H new ATOM 0 HZ PHE A 52 0.998 -8.824 4.485 1.00 0.19 H new ATOM 844 N VAL A 53 2.311 -2.285 0.108 1.00 0.10 N ATOM 845 CA VAL A 53 2.869 -1.027 -0.358 1.00 0.10 C ATOM 846 C VAL A 53 3.559 -0.330 0.808 1.00 0.10 C ATOM 847 O VAL A 53 3.288 -0.645 1.970 1.00 0.10 O ATOM 848 CB VAL A 53 1.793 -0.075 -0.925 1.00 0.11 C ATOM 849 CG1 VAL A 53 1.033 -0.730 -2.056 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.842 0.381 0.172 1.00 0.11 C ATOM 0 H VAL A 53 1.902 -2.229 1.041 1.00 0.10 H new ATOM 0 HA VAL A 53 3.570 -1.259 -1.160 1.00 0.10 H new ATOM 0 HB VAL A 53 2.298 0.805 -1.324 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.281 -0.039 -2.438 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.725 -0.991 -2.856 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.543 -1.633 -1.691 1.00 0.12 H new ATOM 0 HG21 VAL A 53 0.093 1.051 -0.251 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.348 -0.487 0.609 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.403 0.906 0.945 1.00 0.11 H new ATOM 860 N PRO A 54 4.481 0.596 0.527 1.00 0.10 N ATOM 861 CA PRO A 54 5.176 1.349 1.570 1.00 0.11 C ATOM 862 C PRO A 54 4.196 2.151 2.421 1.00 0.10 C ATOM 863 O PRO A 54 3.388 2.912 1.891 1.00 0.10 O ATOM 864 CB PRO A 54 6.079 2.300 0.782 1.00 0.11 C ATOM 865 CG PRO A 54 6.250 1.644 -0.542 1.00 0.12 C ATOM 866 CD PRO A 54 4.943 0.964 -0.817 1.00 0.12 C ATOM 0 HA PRO A 54 5.717 0.700 2.258 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.624 3.285 0.680 1.00 0.11 H new ATOM 0 HB3 PRO A 54 7.038 2.441 1.281 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.484 2.375 -1.316 1.00 0.12 H new ATOM 0 HG3 PRO A 54 7.070 0.927 -0.523 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.239 1.628 -1.319 1.00 0.12 H new ATOM 0 HD3 PRO A 54 5.068 0.090 -1.456 1.00 0.12 H new ATOM 874 N ALA A 55 4.264 1.978 3.733 1.00 0.11 N ATOM 875 CA ALA A 55 3.377 2.695 4.642 1.00 0.11 C ATOM 876 C ALA A 55 3.583 4.204 4.523 1.00 0.12 C ATOM 877 O ALA A 55 2.647 4.982 4.690 1.00 0.16 O ATOM 878 CB ALA A 55 3.617 2.245 6.069 1.00 0.12 C ATOM 0 H ALA A 55 4.922 1.349 4.193 1.00 0.11 H new ATOM 0 HA ALA A 55 2.347 2.467 4.367 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.949 2.787 6.739 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.423 1.175 6.151 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.652 2.448 6.346 1.00 0.12 H new ATOM 884 N ALA A 56 4.815 4.603 4.216 1.00 0.12 N ATOM 885 CA ALA A 56 5.160 6.016 4.059 1.00 0.15 C ATOM 886 C ALA A 56 4.581 6.589 2.772 1.00 0.14 C ATOM 887 O ALA A 56 4.642 7.795 2.534 1.00 0.17 O ATOM 888 CB ALA A 56 6.674 6.193 4.062 1.00 0.17 C ATOM 0 H ALA A 56 5.596 3.964 4.070 1.00 0.12 H new ATOM 0 HA ALA A 56 4.728 6.558 4.901 1.00 0.15 H new ATOM 0 HB1 ALA A 56 6.917 7.249 3.944 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.081 5.830 5.006 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.108 5.627 3.238 1.00 0.17 H new ATOM 894 N TYR A 57 4.006 5.722 1.953 1.00 0.12 N ATOM 895 CA TYR A 57 3.434 6.137 0.676 1.00 0.12 C ATOM 896 C TYR A 57 1.926 6.222 0.778 1.00 0.12 C ATOM 897 O TYR A 57 1.241 6.555 -0.189 1.00 0.13 O ATOM 898 CB TYR A 57 3.799 5.146 -0.437 1.00 0.11 C ATOM 899 CG TYR A 57 5.186 5.329 -1.007 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.305 5.364 -0.185 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.371 5.462 -2.374 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.568 5.528 -0.710 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.630 5.626 -2.910 1.00 0.14 C ATOM 904 CZ TYR A 57 7.728 5.660 -2.075 1.00 0.14 C ATOM 905 OH TYR A 57 8.986 5.821 -2.605 1.00 0.17 O ATOM 0 H TYR A 57 3.922 4.724 2.148 1.00 0.12 H new ATOM 0 HA TYR A 57 3.845 7.117 0.433 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.711 4.132 -0.047 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.073 5.241 -1.244 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.183 5.261 0.883 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.514 5.437 -3.031 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.428 5.553 -0.057 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.757 5.727 -3.978 1.00 0.14 H new ATOM 0 HH TYR A 57 9.652 5.470 -1.978 1.00 0.17 H new ATOM 915 N VAL A 58 1.415 5.944 1.961 1.00 0.13 N ATOM 916 CA VAL A 58 -0.012 5.942 2.182 1.00 0.13 C ATOM 917 C VAL A 58 -0.364 6.652 3.494 1.00 0.16 C ATOM 918 O VAL A 58 0.436 6.679 4.430 1.00 0.19 O ATOM 919 CB VAL A 58 -0.513 4.481 2.162 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.217 4.098 3.440 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.398 4.221 0.957 1.00 0.12 C ATOM 0 H VAL A 58 1.972 5.716 2.785 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.512 6.496 1.388 1.00 0.13 H new ATOM 0 HB VAL A 58 0.370 3.847 2.082 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.550 3.062 3.376 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.531 4.207 4.280 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -2.079 4.748 3.589 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.735 3.185 0.970 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.262 4.884 0.990 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.833 4.407 0.044 1.00 0.12 H new ATOM 931 N LYS A 59 -1.547 7.251 3.542 1.00 0.16 N ATOM 932 CA LYS A 59 -1.999 7.970 4.729 1.00 0.21 C ATOM 933 C LYS A 59 -3.447 7.616 5.073 1.00 0.17 C ATOM 934 O LYS A 59 -4.289 7.489 4.182 1.00 0.16 O ATOM 935 CB LYS A 59 -1.858 9.485 4.491 1.00 0.28 C ATOM 936 CG LYS A 59 -2.865 10.338 5.245 1.00 0.25 C ATOM 937 CD LYS A 59 -3.501 11.368 4.328 1.00 0.43 C ATOM 938 CE LYS A 59 -5.005 11.447 4.531 1.00 0.29 C ATOM 939 NZ LYS A 59 -5.357 12.003 5.863 1.00 0.53 N ATOM 0 H LYS A 59 -2.214 7.254 2.770 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.378 7.674 5.575 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -0.853 9.793 4.778 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -1.960 9.683 3.424 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.638 9.700 5.673 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.371 10.842 6.076 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.057 12.346 4.515 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -3.287 11.113 3.290 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.444 12.069 3.751 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.438 10.452 4.427 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -6.171 12.643 5.768 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -5.601 11.226 6.510 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.545 12.530 6.245 1.00 0.53 H new ATOM 953 N LYS A 60 -3.719 7.442 6.369 1.00 0.18 N ATOM 954 CA LYS A 60 -5.073 7.121 6.850 1.00 0.18 C ATOM 955 C LYS A 60 -6.052 8.211 6.430 1.00 0.20 C ATOM 956 O LYS A 60 -5.851 9.384 6.735 1.00 0.25 O ATOM 957 CB LYS A 60 -5.138 7.009 8.394 1.00 0.20 C ATOM 958 CG LYS A 60 -5.300 5.603 8.975 1.00 0.59 C ATOM 959 CD LYS A 60 -4.160 4.688 8.595 1.00 0.19 C ATOM 960 CE LYS A 60 -3.903 3.622 9.664 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.107 2.803 9.973 1.00 0.84 N ATOM 0 H LYS A 60 -3.020 7.517 7.108 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.336 6.159 6.410 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.227 7.444 8.805 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -5.970 7.620 8.745 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.364 5.667 10.061 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.239 5.174 8.625 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.385 4.203 7.645 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.256 5.278 8.445 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.101 2.965 9.328 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -3.557 4.107 10.577 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -4.890 2.146 10.749 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -5.889 3.428 10.256 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -5.385 2.262 9.129 1.00 0.84 H new ATOM 975 N LEU A 61 -7.105 7.824 5.735 1.00 0.22 N ATOM 976 CA LEU A 61 -8.117 8.789 5.304 1.00 0.27 C ATOM 977 C LEU A 61 -9.146 9.002 6.405 1.00 0.42 C ATOM 978 O LEU A 61 -9.891 9.983 6.405 1.00 0.54 O ATOM 979 CB LEU A 61 -8.825 8.318 4.036 1.00 0.24 C ATOM 980 CG LEU A 61 -8.047 8.501 2.739 1.00 0.21 C ATOM 981 CD1 LEU A 61 -8.706 7.696 1.640 1.00 0.24 C ATOM 982 CD2 LEU A 61 -7.976 9.970 2.351 1.00 0.26 C ATOM 0 H LEU A 61 -7.287 6.860 5.456 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.608 9.729 5.091 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.066 7.261 4.148 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.771 8.853 3.950 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.027 8.145 2.886 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.151 7.826 0.711 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -8.712 6.641 1.915 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -9.731 8.040 1.501 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.416 10.074 1.422 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -8.985 10.359 2.212 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.477 10.531 3.141 1.00 0.26 H new ATOM 1081 N PRO B 6 11.399 0.561 2.841 1.00 0.27 N ATOM 1082 CA PRO B 6 11.094 0.772 1.423 1.00 0.25 C ATOM 1083 C PRO B 6 11.849 1.972 0.845 1.00 0.23 C ATOM 1084 O PRO B 6 12.406 2.773 1.596 1.00 0.29 O ATOM 1085 CB PRO B 6 9.588 1.037 1.435 1.00 0.38 C ATOM 1086 CG PRO B 6 9.324 1.648 2.765 1.00 0.50 C ATOM 1087 CD PRO B 6 10.304 1.018 3.717 1.00 0.44 C ATOM 0 HA PRO B 6 11.389 -0.073 0.801 1.00 0.25 H new ATOM 0 HB2 PRO B 6 9.297 1.707 0.626 1.00 0.38 H new ATOM 0 HB3 PRO B 6 9.022 0.115 1.303 1.00 0.38 H new ATOM 0 HG2 PRO B 6 9.456 2.729 2.730 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.298 1.462 3.082 1.00 0.50 H new ATOM 0 HD2 PRO B 6 10.657 1.734 4.459 1.00 0.44 H new ATOM 0 HD3 PRO B 6 9.855 0.188 4.263 1.00 0.44 H new ATOM 1095 N PRO B 7 11.888 2.104 -0.493 1.00 0.31 N ATOM 1096 CA PRO B 7 12.577 3.216 -1.160 1.00 0.38 C ATOM 1097 C PRO B 7 12.020 4.575 -0.733 1.00 0.30 C ATOM 1098 O PRO B 7 10.803 4.777 -0.726 1.00 0.32 O ATOM 1099 CB PRO B 7 12.305 2.975 -2.654 1.00 0.54 C ATOM 1100 CG PRO B 7 11.149 2.037 -2.695 1.00 0.61 C ATOM 1101 CD PRO B 7 11.265 1.190 -1.462 1.00 0.47 C ATOM 0 HA PRO B 7 13.638 3.243 -0.910 1.00 0.38 H new ATOM 0 HB2 PRO B 7 12.073 3.908 -3.167 1.00 0.54 H new ATOM 0 HB3 PRO B 7 13.177 2.547 -3.149 1.00 0.54 H new ATOM 0 HG2 PRO B 7 10.205 2.581 -2.708 1.00 0.61 H new ATOM 0 HG3 PRO B 7 11.176 1.423 -3.595 1.00 0.61 H new ATOM 0 HD2 PRO B 7 10.291 0.840 -1.119 1.00 0.47 H new ATOM 0 HD3 PRO B 7 11.878 0.306 -1.635 1.00 0.47 H new