USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 359 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 51 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 52 HIS : +bothHN:sc= -9.71! C(o=-9.7!,f=-18!) USER MOD Set 2.1: A 17 THR OG1 : rot 130:sc= -0.0315 USER MOD Set 2.2: A 33 ASN : amide:sc= -0.669 K(o=-0.74,f=-8.1!) USER MOD Set 2.3: A 36 ASN : amide:sc= -0.0377 X(o=-0.74,f=-0.73) USER MOD Single : A 9 SER OG : rot -49:sc= 0.00586 USER MOD Single : A 11 TYR OH : rot 180:sc= -0.413 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0432 X(o=-0.043,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -157:sc= -0.0454 (180deg=-0.334) USER MOD Single : A 30 THR OG1 : rot 130:sc= -0.382 USER MOD Single : A 31 TYR OH : rot 118:sc= -0.503 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -5.24! C(o=-5.2!,f=-12!) USER MOD Single : A 44 SER OG : rot -70:sc=-0.00112 USER MOD Single : A 45 ASN : amide:sc= -0.16 X(o=-0.16,f=-0.58) USER MOD Single : A 47 THR OG1 : rot -32:sc= 0.256 USER MOD Single : A 49 THR OG1 : rot -56:sc= 0.815 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 5.114 3.927 -1.968 1.00 0.00 N ATOM 70 CA VAL A 6 5.493 2.559 -2.420 1.00 0.00 C ATOM 71 C VAL A 6 5.218 2.419 -3.919 1.00 0.00 C ATOM 72 O VAL A 6 4.325 3.045 -4.456 1.00 0.00 O ATOM 73 CB VAL A 6 4.668 1.523 -1.653 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.911 0.135 -2.248 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.088 1.525 -0.181 1.00 0.00 C ATOM 0 HA VAL A 6 6.554 2.396 -2.229 1.00 0.00 H new ATOM 0 HB VAL A 6 3.610 1.772 -1.731 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.323 -0.603 -1.702 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.614 0.132 -3.297 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.969 -0.114 -2.170 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.501 0.787 0.366 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.146 1.276 -0.104 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.916 2.514 0.245 1.00 0.00 H new ATOM 85 N ASP A 7 5.973 1.599 -4.598 1.00 0.00 N ATOM 86 CA ASP A 7 5.747 1.419 -6.061 1.00 0.00 C ATOM 87 C ASP A 7 4.335 0.879 -6.286 1.00 0.00 C ATOM 88 O ASP A 7 3.778 0.208 -5.441 1.00 0.00 O ATOM 89 CB ASP A 7 6.770 0.426 -6.618 1.00 0.00 C ATOM 90 CG ASP A 7 6.779 0.503 -8.145 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.944 -0.145 -8.756 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.621 1.205 -8.678 1.00 0.00 O ATOM 0 H ASP A 7 6.735 1.047 -4.204 1.00 0.00 H new ATOM 0 HA ASP A 7 5.860 2.376 -6.571 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.762 0.652 -6.226 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.523 -0.586 -6.296 1.00 0.00 H new ATOM 97 N CYS A 8 3.745 1.168 -7.414 1.00 0.00 N ATOM 98 CA CYS A 8 2.365 0.666 -7.667 1.00 0.00 C ATOM 99 C CYS A 8 2.150 0.459 -9.168 1.00 0.00 C ATOM 100 O CYS A 8 1.034 0.334 -9.632 1.00 0.00 O ATOM 101 CB CYS A 8 1.360 1.695 -7.133 1.00 0.00 C ATOM 102 SG CYS A 8 -0.162 0.890 -6.551 1.00 0.00 S ATOM 0 H CYS A 8 4.154 1.725 -8.165 1.00 0.00 H new ATOM 0 HA CYS A 8 2.222 -0.288 -7.160 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.812 2.258 -6.316 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.118 2.411 -7.918 1.00 0.00 H new ATOM 107 N SER A 9 3.207 0.412 -9.930 1.00 0.00 N ATOM 108 CA SER A 9 3.054 0.201 -11.396 1.00 0.00 C ATOM 109 C SER A 9 3.090 -1.299 -11.698 1.00 0.00 C ATOM 110 O SER A 9 3.175 -1.710 -12.838 1.00 0.00 O ATOM 111 CB SER A 9 4.198 0.899 -12.134 1.00 0.00 C ATOM 112 OG SER A 9 3.787 1.200 -13.460 1.00 0.00 O ATOM 0 H SER A 9 4.168 0.510 -9.602 1.00 0.00 H new ATOM 0 HA SER A 9 2.103 0.617 -11.728 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.479 1.814 -11.612 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.080 0.258 -12.151 1.00 0.00 H new ATOM 0 HG SER A 9 3.386 0.404 -13.867 1.00 0.00 H new ATOM 118 N GLU A 10 3.034 -2.122 -10.685 1.00 0.00 N ATOM 119 CA GLU A 10 3.074 -3.593 -10.920 1.00 0.00 C ATOM 120 C GLU A 10 1.858 -4.270 -10.281 1.00 0.00 C ATOM 121 O GLU A 10 1.487 -5.366 -10.652 1.00 0.00 O ATOM 122 CB GLU A 10 4.352 -4.171 -10.310 1.00 0.00 C ATOM 123 CG GLU A 10 5.538 -3.850 -11.219 1.00 0.00 C ATOM 124 CD GLU A 10 6.012 -2.421 -10.955 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.434 -2.154 -9.841 1.00 0.00 O ATOM 126 OE2 GLU A 10 5.947 -1.618 -11.869 1.00 0.00 O ATOM 0 H GLU A 10 2.962 -1.839 -9.708 1.00 0.00 H new ATOM 0 HA GLU A 10 3.058 -3.777 -11.994 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.516 -3.752 -9.317 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.254 -5.250 -10.188 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.350 -4.553 -11.036 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.249 -3.961 -12.264 1.00 0.00 H new ATOM 133 N TYR A 11 1.232 -3.640 -9.322 1.00 0.00 N ATOM 134 CA TYR A 11 0.061 -4.266 -8.679 1.00 0.00 C ATOM 135 C TYR A 11 -1.170 -4.080 -9.581 1.00 0.00 C ATOM 136 O TYR A 11 -1.229 -3.159 -10.372 1.00 0.00 O ATOM 137 CB TYR A 11 -0.172 -3.623 -7.312 1.00 0.00 C ATOM 138 CG TYR A 11 1.016 -3.920 -6.413 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.157 -3.107 -6.460 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.978 -5.014 -5.539 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.254 -3.386 -5.637 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.080 -5.294 -4.716 1.00 0.00 C ATOM 143 CZ TYR A 11 3.216 -4.480 -4.765 1.00 0.00 C ATOM 144 OH TYR A 11 4.300 -4.755 -3.957 1.00 0.00 O ATOM 0 H TYR A 11 1.488 -2.720 -8.963 1.00 0.00 H new ATOM 0 HA TYR A 11 0.237 -5.332 -8.537 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.301 -2.546 -7.420 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.088 -4.011 -6.865 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.190 -2.263 -7.133 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.100 -5.642 -5.498 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.131 -2.756 -5.675 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.051 -6.139 -4.044 1.00 0.00 H new ATOM 0 HH TYR A 11 4.109 -5.547 -3.412 1.00 0.00 H new ATOM 154 N PRO A 12 -2.099 -4.988 -9.445 1.00 0.00 N ATOM 155 CA PRO A 12 -1.986 -6.087 -8.473 1.00 0.00 C ATOM 156 C PRO A 12 -0.982 -7.150 -8.945 1.00 0.00 C ATOM 157 O PRO A 12 -0.867 -7.438 -10.119 1.00 0.00 O ATOM 158 CB PRO A 12 -3.396 -6.679 -8.441 1.00 0.00 C ATOM 159 CG PRO A 12 -4.047 -6.302 -9.795 1.00 0.00 C ATOM 160 CD PRO A 12 -3.333 -5.024 -10.261 1.00 0.00 C ATOM 0 HA PRO A 12 -1.631 -5.746 -7.500 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.362 -7.761 -8.312 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.970 -6.276 -7.606 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.928 -7.104 -10.523 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.118 -6.132 -9.680 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.106 -5.059 -11.327 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.948 -4.140 -10.095 1.00 0.00 H new ATOM 168 N LYS A 13 -0.260 -7.736 -8.024 1.00 0.00 N ATOM 169 CA LYS A 13 0.734 -8.785 -8.398 1.00 0.00 C ATOM 170 C LYS A 13 0.179 -10.156 -7.995 1.00 0.00 C ATOM 171 O LYS A 13 -0.744 -10.235 -7.208 1.00 0.00 O ATOM 172 CB LYS A 13 2.068 -8.531 -7.685 1.00 0.00 C ATOM 173 CG LYS A 13 2.125 -7.105 -7.142 1.00 0.00 C ATOM 174 CD LYS A 13 3.567 -6.598 -7.198 1.00 0.00 C ATOM 175 CE LYS A 13 4.473 -7.535 -6.397 1.00 0.00 C ATOM 176 NZ LYS A 13 5.882 -7.371 -6.853 1.00 0.00 N ATOM 0 H LYS A 13 -0.317 -7.532 -7.026 1.00 0.00 H new ATOM 0 HA LYS A 13 0.908 -8.756 -9.474 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.191 -9.242 -6.868 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.894 -8.695 -8.377 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.476 -6.455 -7.728 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.758 -7.080 -6.116 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.905 -6.546 -8.233 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.624 -5.587 -6.793 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.395 -7.312 -5.333 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.154 -8.569 -6.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.499 -8.007 -6.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.949 -7.604 -7.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.183 -6.387 -6.704 1.00 0.00 H new ATOM 190 N PRO A 14 0.751 -11.204 -8.544 1.00 0.00 N ATOM 191 CA PRO A 14 0.317 -12.588 -8.253 1.00 0.00 C ATOM 192 C PRO A 14 0.815 -13.053 -6.880 1.00 0.00 C ATOM 193 O PRO A 14 0.778 -14.226 -6.563 1.00 0.00 O ATOM 194 CB PRO A 14 0.968 -13.410 -9.365 1.00 0.00 C ATOM 195 CG PRO A 14 2.169 -12.579 -9.868 1.00 0.00 C ATOM 196 CD PRO A 14 1.870 -11.116 -9.507 1.00 0.00 C ATOM 0 HA PRO A 14 -0.768 -12.686 -8.223 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.295 -14.380 -8.991 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.261 -13.601 -10.173 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.095 -12.913 -9.399 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.297 -12.694 -10.944 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.739 -10.629 -9.065 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.593 -10.537 -10.388 1.00 0.00 H new ATOM 204 N ALA A 15 1.279 -12.150 -6.066 1.00 0.00 N ATOM 205 CA ALA A 15 1.776 -12.544 -4.717 1.00 0.00 C ATOM 206 C ALA A 15 2.198 -11.296 -3.937 1.00 0.00 C ATOM 207 O ALA A 15 2.928 -10.462 -4.433 1.00 0.00 O ATOM 208 CB ALA A 15 2.978 -13.477 -4.872 1.00 0.00 C ATOM 0 H ALA A 15 1.337 -11.153 -6.275 1.00 0.00 H new ATOM 0 HA ALA A 15 0.981 -13.056 -4.175 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.343 -13.767 -3.887 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.678 -14.368 -5.424 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.770 -12.962 -5.416 1.00 0.00 H new ATOM 214 N CYS A 16 1.745 -11.161 -2.720 1.00 0.00 N ATOM 215 CA CYS A 16 2.122 -9.967 -1.911 1.00 0.00 C ATOM 216 C CYS A 16 3.347 -10.294 -1.056 1.00 0.00 C ATOM 217 O CYS A 16 3.575 -11.431 -0.693 1.00 0.00 O ATOM 218 CB CYS A 16 0.959 -9.575 -0.997 1.00 0.00 C ATOM 219 SG CYS A 16 -0.428 -8.996 -2.002 1.00 0.00 S ATOM 0 H CYS A 16 1.130 -11.826 -2.251 1.00 0.00 H new ATOM 0 HA CYS A 16 2.353 -9.139 -2.581 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.653 -10.429 -0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.273 -8.793 -0.306 1.00 0.00 H new ATOM 224 N THR A 17 4.135 -9.306 -0.724 1.00 0.00 N ATOM 225 CA THR A 17 5.337 -9.569 0.114 1.00 0.00 C ATOM 226 C THR A 17 4.915 -10.351 1.357 1.00 0.00 C ATOM 227 O THR A 17 3.764 -10.706 1.514 1.00 0.00 O ATOM 228 CB THR A 17 5.968 -8.240 0.541 1.00 0.00 C ATOM 229 OG1 THR A 17 4.983 -7.216 0.507 1.00 0.00 O ATOM 230 CG2 THR A 17 7.113 -7.885 -0.407 1.00 0.00 C ATOM 0 H THR A 17 3.998 -8.333 -0.996 1.00 0.00 H new ATOM 0 HA THR A 17 6.064 -10.145 -0.459 1.00 0.00 H new ATOM 0 HB THR A 17 6.359 -8.334 1.554 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.994 -6.724 1.354 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.559 -6.939 -0.100 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.868 -8.670 -0.375 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.729 -7.792 -1.423 1.00 0.00 H new ATOM 238 N LEU A 18 5.829 -10.621 2.247 1.00 0.00 N ATOM 239 CA LEU A 18 5.458 -11.376 3.472 1.00 0.00 C ATOM 240 C LEU A 18 5.817 -10.553 4.711 1.00 0.00 C ATOM 241 O LEU A 18 5.113 -10.569 5.701 1.00 0.00 O ATOM 242 CB LEU A 18 6.199 -12.716 3.505 1.00 0.00 C ATOM 243 CG LEU A 18 7.708 -12.480 3.414 1.00 0.00 C ATOM 244 CD1 LEU A 18 8.448 -13.693 3.980 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.105 -12.282 1.949 1.00 0.00 C ATOM 0 H LEU A 18 6.811 -10.353 2.178 1.00 0.00 H new ATOM 0 HA LEU A 18 4.385 -11.566 3.464 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.961 -13.251 4.425 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.870 -13.344 2.677 1.00 0.00 H new ATOM 0 HG LEU A 18 7.972 -11.591 3.987 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.523 -13.526 3.916 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.165 -13.838 5.023 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.184 -14.581 3.406 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.180 -12.114 1.883 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.841 -13.172 1.377 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.577 -11.419 1.542 1.00 0.00 H new ATOM 257 N GLU A 19 6.899 -9.822 4.665 1.00 0.00 N ATOM 258 CA GLU A 19 7.277 -9.002 5.833 1.00 0.00 C ATOM 259 C GLU A 19 6.082 -8.142 6.208 1.00 0.00 C ATOM 260 O GLU A 19 5.388 -7.613 5.361 1.00 0.00 O ATOM 261 CB GLU A 19 8.482 -8.123 5.490 1.00 0.00 C ATOM 262 CG GLU A 19 8.111 -7.103 4.409 1.00 0.00 C ATOM 263 CD GLU A 19 8.918 -7.386 3.142 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.955 -8.534 2.730 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.486 -6.450 2.604 1.00 0.00 O ATOM 0 H GLU A 19 7.531 -9.763 3.867 1.00 0.00 H new ATOM 0 HA GLU A 19 7.556 -9.640 6.672 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.828 -7.605 6.384 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.307 -8.745 5.143 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.044 -7.158 4.193 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.313 -6.092 4.763 1.00 0.00 H new ATOM 272 N TYR A 20 5.816 -8.022 7.466 1.00 0.00 N ATOM 273 CA TYR A 20 4.637 -7.220 7.888 1.00 0.00 C ATOM 274 C TYR A 20 5.006 -5.750 8.028 1.00 0.00 C ATOM 275 O TYR A 20 5.939 -5.378 8.711 1.00 0.00 O ATOM 276 CB TYR A 20 4.083 -7.735 9.209 1.00 0.00 C ATOM 277 CG TYR A 20 2.743 -7.087 9.471 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.795 -6.996 8.440 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.446 -6.575 10.740 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.556 -6.393 8.680 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.206 -5.971 10.979 1.00 0.00 C ATOM 282 CZ TYR A 20 0.261 -5.880 9.949 1.00 0.00 C ATOM 283 OH TYR A 20 -0.963 -5.286 10.183 1.00 0.00 O ATOM 0 H TYR A 20 6.357 -8.440 8.223 1.00 0.00 H new ATOM 0 HA TYR A 20 3.872 -7.320 7.118 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.976 -8.819 9.174 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.775 -7.509 10.020 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.022 -7.392 7.461 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.174 -6.646 11.535 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.173 -6.323 7.886 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.978 -5.575 11.958 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.007 -4.984 11.114 1.00 0.00 H new ATOM 293 N ARG A 21 4.245 -4.925 7.381 1.00 0.00 N ATOM 294 CA ARG A 21 4.464 -3.453 7.427 1.00 0.00 C ATOM 295 C ARG A 21 3.160 -2.790 6.990 1.00 0.00 C ATOM 296 O ARG A 21 2.980 -2.491 5.829 1.00 0.00 O ATOM 297 CB ARG A 21 5.590 -3.062 6.467 1.00 0.00 C ATOM 298 CG ARG A 21 6.932 -3.512 7.046 1.00 0.00 C ATOM 299 CD ARG A 21 8.003 -2.470 6.720 1.00 0.00 C ATOM 300 NE ARG A 21 8.826 -2.942 5.570 1.00 0.00 N ATOM 301 CZ ARG A 21 9.218 -2.095 4.659 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.050 -1.139 4.971 1.00 0.00 N ATOM 303 NH2 ARG A 21 8.779 -2.206 3.436 1.00 0.00 N ATOM 0 H ARG A 21 3.455 -5.214 6.804 1.00 0.00 H new ATOM 0 HA ARG A 21 4.746 -3.135 8.431 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.429 -3.524 5.493 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.592 -1.983 6.312 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.850 -3.639 8.125 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.213 -4.480 6.631 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.535 -1.516 6.478 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.638 -2.302 7.590 1.00 0.00 H new ATOM 0 HE ARG A 21 9.082 -3.926 5.496 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.394 -1.054 5.928 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.356 -0.477 4.258 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.130 -2.954 3.193 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.085 -1.544 2.722 1.00 0.00 H new ATOM 317 N PRO A 22 2.274 -2.612 7.930 1.00 0.00 N ATOM 318 CA PRO A 22 0.940 -2.039 7.671 1.00 0.00 C ATOM 319 C PRO A 22 0.995 -0.600 7.202 1.00 0.00 C ATOM 320 O PRO A 22 1.428 0.261 7.913 1.00 0.00 O ATOM 321 CB PRO A 22 0.230 -2.138 9.027 1.00 0.00 C ATOM 322 CG PRO A 22 1.339 -2.294 10.088 1.00 0.00 C ATOM 323 CD PRO A 22 2.540 -2.913 9.354 1.00 0.00 C ATOM 0 HA PRO A 22 0.429 -2.571 6.869 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.368 -1.247 9.218 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.450 -2.989 9.048 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.602 -1.330 10.523 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.009 -2.934 10.907 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.481 -2.476 9.687 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.607 -3.986 9.531 1.00 0.00 H new ATOM 331 N LEU A 23 0.531 -0.320 6.015 1.00 0.00 N ATOM 332 CA LEU A 23 0.535 1.083 5.565 1.00 0.00 C ATOM 333 C LEU A 23 -0.903 1.586 5.588 1.00 0.00 C ATOM 334 O LEU A 23 -1.801 0.941 5.081 1.00 0.00 O ATOM 335 CB LEU A 23 1.102 1.147 4.159 1.00 0.00 C ATOM 336 CG LEU A 23 2.381 0.322 4.134 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.263 -0.767 3.077 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.559 1.229 3.809 1.00 0.00 C ATOM 0 H LEU A 23 0.156 -0.998 5.351 1.00 0.00 H new ATOM 0 HA LEU A 23 1.150 1.705 6.215 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.382 0.758 3.439 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.308 2.180 3.877 1.00 0.00 H new ATOM 0 HG LEU A 23 2.538 -0.140 5.109 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.179 -1.358 3.059 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.419 -1.414 3.314 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.107 -0.310 2.100 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.477 0.641 3.790 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.404 1.691 2.834 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.641 2.005 4.570 1.00 0.00 H new ATOM 350 N CYS A 24 -1.139 2.724 6.171 1.00 0.00 N ATOM 351 CA CYS A 24 -2.534 3.238 6.207 1.00 0.00 C ATOM 352 C CYS A 24 -2.827 3.832 4.836 1.00 0.00 C ATOM 353 O CYS A 24 -1.924 4.065 4.060 1.00 0.00 O ATOM 354 CB CYS A 24 -2.692 4.310 7.298 1.00 0.00 C ATOM 355 SG CYS A 24 -4.387 4.956 7.262 1.00 0.00 S ATOM 0 H CYS A 24 -0.438 3.314 6.619 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.231 2.433 6.440 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.474 3.884 8.277 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.979 5.118 7.136 1.00 0.00 H new ATOM 360 N GLY A 25 -4.064 4.039 4.501 1.00 0.00 N ATOM 361 CA GLY A 25 -4.362 4.578 3.149 1.00 0.00 C ATOM 362 C GLY A 25 -5.549 5.521 3.192 1.00 0.00 C ATOM 363 O GLY A 25 -6.218 5.641 4.193 1.00 0.00 O ATOM 0 H GLY A 25 -4.874 3.862 5.095 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.489 5.103 2.762 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.570 3.757 2.463 1.00 0.00 H new ATOM 367 N SER A 26 -5.784 6.233 2.122 1.00 0.00 N ATOM 368 CA SER A 26 -6.907 7.211 2.112 1.00 0.00 C ATOM 369 C SER A 26 -8.235 6.500 2.400 1.00 0.00 C ATOM 370 O SER A 26 -9.208 7.120 2.780 1.00 0.00 O ATOM 371 CB SER A 26 -6.977 7.896 0.748 1.00 0.00 C ATOM 372 OG SER A 26 -8.298 8.370 0.528 1.00 0.00 O ATOM 0 H SER A 26 -5.247 6.179 1.257 1.00 0.00 H new ATOM 0 HA SER A 26 -6.732 7.957 2.887 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.270 8.724 0.707 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.694 7.196 -0.038 1.00 0.00 H new ATOM 0 HG SER A 26 -8.346 8.811 -0.346 1.00 0.00 H new ATOM 378 N ASP A 27 -8.284 5.207 2.229 1.00 0.00 N ATOM 379 CA ASP A 27 -9.552 4.462 2.501 1.00 0.00 C ATOM 380 C ASP A 27 -9.936 4.631 3.975 1.00 0.00 C ATOM 381 O ASP A 27 -11.039 4.322 4.381 1.00 0.00 O ATOM 382 CB ASP A 27 -9.343 2.977 2.193 1.00 0.00 C ATOM 383 CG ASP A 27 -8.119 2.464 2.954 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.364 3.286 3.447 1.00 0.00 O ATOM 385 OD2 ASP A 27 -7.959 1.257 3.032 1.00 0.00 O ATOM 0 H ASP A 27 -7.503 4.632 1.913 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.350 4.855 1.871 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.227 2.408 2.479 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.205 2.833 1.121 1.00 0.00 H new ATOM 390 N ASN A 28 -9.025 5.121 4.771 1.00 0.00 N ATOM 391 CA ASN A 28 -9.290 5.330 6.222 1.00 0.00 C ATOM 392 C ASN A 28 -9.054 4.025 6.982 1.00 0.00 C ATOM 393 O ASN A 28 -9.446 3.879 8.123 1.00 0.00 O ATOM 394 CB ASN A 28 -10.733 5.797 6.434 1.00 0.00 C ATOM 395 CG ASN A 28 -10.785 6.785 7.601 1.00 0.00 C ATOM 396 OD1 ASN A 28 -11.360 6.496 8.632 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.204 7.947 7.483 1.00 0.00 N ATOM 0 H ASN A 28 -8.089 5.391 4.469 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.612 6.096 6.598 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.110 6.269 5.527 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.377 4.942 6.639 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.232 8.612 8.256 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.721 8.190 6.618 1.00 0.00 H new ATOM 404 N LYS A 29 -8.406 3.079 6.363 1.00 0.00 N ATOM 405 CA LYS A 29 -8.135 1.790 7.055 1.00 0.00 C ATOM 406 C LYS A 29 -6.645 1.468 6.957 1.00 0.00 C ATOM 407 O LYS A 29 -5.834 2.305 6.606 1.00 0.00 O ATOM 408 CB LYS A 29 -8.939 0.655 6.407 1.00 0.00 C ATOM 409 CG LYS A 29 -10.091 1.228 5.580 1.00 0.00 C ATOM 410 CD LYS A 29 -11.259 0.239 5.567 1.00 0.00 C ATOM 411 CE LYS A 29 -12.552 0.979 5.221 1.00 0.00 C ATOM 412 NZ LYS A 29 -12.989 1.790 6.393 1.00 0.00 N ATOM 0 H LYS A 29 -8.053 3.143 5.408 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.431 1.882 8.100 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.288 0.056 5.771 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.330 -0.009 7.178 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.414 2.181 5.999 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.757 1.425 4.561 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.073 -0.550 4.838 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.353 -0.242 6.541 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.394 1.625 4.357 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.330 0.266 4.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -14.011 1.971 6.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.785 1.270 7.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.477 2.695 6.399 1.00 0.00 H new ATOM 426 N THR A 30 -6.285 0.256 7.267 1.00 0.00 N ATOM 427 CA THR A 30 -4.851 -0.142 7.201 1.00 0.00 C ATOM 428 C THR A 30 -4.656 -1.146 6.065 1.00 0.00 C ATOM 429 O THR A 30 -5.604 -1.694 5.538 1.00 0.00 O ATOM 430 CB THR A 30 -4.448 -0.801 8.526 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.372 0.190 9.538 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.085 -1.485 8.378 1.00 0.00 C ATOM 0 H THR A 30 -6.925 -0.481 7.565 1.00 0.00 H new ATOM 0 HA THR A 30 -4.235 0.740 7.023 1.00 0.00 H new ATOM 0 HB THR A 30 -5.194 -1.548 8.797 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.884 -0.102 10.321 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.807 -1.950 9.324 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.143 -2.248 7.602 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.334 -0.744 8.103 1.00 0.00 H new ATOM 440 N TYR A 31 -3.434 -1.410 5.702 1.00 0.00 N ATOM 441 CA TYR A 31 -3.171 -2.397 4.629 1.00 0.00 C ATOM 442 C TYR A 31 -2.094 -3.356 5.132 1.00 0.00 C ATOM 443 O TYR A 31 -1.026 -2.938 5.523 1.00 0.00 O ATOM 444 CB TYR A 31 -2.730 -1.680 3.345 1.00 0.00 C ATOM 445 CG TYR A 31 -3.963 -1.295 2.567 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.850 -2.285 2.126 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.231 0.054 2.298 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.001 -1.928 1.415 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.384 0.410 1.588 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.269 -0.582 1.146 1.00 0.00 C ATOM 451 OH TYR A 31 -7.406 -0.231 0.450 1.00 0.00 O ATOM 0 H TYR A 31 -2.603 -0.980 6.107 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.074 -2.957 4.388 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.143 -0.794 3.588 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.092 -2.331 2.747 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.645 -3.325 2.335 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.548 0.819 2.638 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.683 -2.693 1.074 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.591 1.450 1.381 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.974 0.334 1.014 1.00 0.00 H new ATOM 461 N GLY A 32 -2.397 -4.632 5.174 1.00 0.00 N ATOM 462 CA GLY A 32 -1.428 -5.638 5.709 1.00 0.00 C ATOM 463 C GLY A 32 0.014 -5.209 5.447 1.00 0.00 C ATOM 464 O GLY A 32 0.825 -5.153 6.351 1.00 0.00 O ATOM 0 H GLY A 32 -3.284 -5.022 4.857 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.584 -5.763 6.780 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.612 -6.607 5.245 1.00 0.00 H new ATOM 468 N ASN A 33 0.348 -4.903 4.226 1.00 0.00 N ATOM 469 CA ASN A 33 1.744 -4.478 3.941 1.00 0.00 C ATOM 470 C ASN A 33 1.799 -3.670 2.651 1.00 0.00 C ATOM 471 O ASN A 33 0.799 -3.190 2.156 1.00 0.00 O ATOM 472 CB ASN A 33 2.652 -5.704 3.823 1.00 0.00 C ATOM 473 CG ASN A 33 2.186 -6.592 2.670 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.298 -6.229 1.925 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.759 -7.752 2.491 1.00 0.00 N ATOM 0 H ASN A 33 -0.278 -4.928 3.421 1.00 0.00 H new ATOM 0 HA ASN A 33 2.092 -3.853 4.764 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.682 -5.389 3.657 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.638 -6.268 4.756 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.461 -8.355 1.724 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.505 -8.055 3.118 1.00 0.00 H new ATOM 482 N LYS A 34 2.973 -3.491 2.123 1.00 0.00 N ATOM 483 CA LYS A 34 3.120 -2.687 0.884 1.00 0.00 C ATOM 484 C LYS A 34 2.193 -3.217 -0.216 1.00 0.00 C ATOM 485 O LYS A 34 1.563 -2.454 -0.920 1.00 0.00 O ATOM 486 CB LYS A 34 4.576 -2.737 0.409 1.00 0.00 C ATOM 487 CG LYS A 34 5.114 -4.167 0.513 1.00 0.00 C ATOM 488 CD LYS A 34 6.471 -4.253 -0.190 1.00 0.00 C ATOM 489 CE LYS A 34 6.261 -4.272 -1.705 1.00 0.00 C ATOM 490 NZ LYS A 34 7.252 -3.367 -2.353 1.00 0.00 N ATOM 0 H LYS A 34 3.842 -3.869 2.499 1.00 0.00 H new ATOM 0 HA LYS A 34 2.844 -1.655 1.100 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.643 -2.389 -0.622 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.187 -2.065 1.012 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.216 -4.454 1.560 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.412 -4.865 0.058 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.092 -3.403 0.091 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.000 -5.152 0.126 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.375 -5.287 -2.086 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.247 -3.952 -1.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.111 -3.379 -3.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.123 -2.399 -1.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.215 -3.692 -2.132 1.00 0.00 H new ATOM 504 N CYS A 35 2.101 -4.510 -0.381 1.00 0.00 N ATOM 505 CA CYS A 35 1.212 -5.056 -1.443 1.00 0.00 C ATOM 506 C CYS A 35 -0.236 -4.659 -1.160 1.00 0.00 C ATOM 507 O CYS A 35 -0.856 -3.955 -1.924 1.00 0.00 O ATOM 508 CB CYS A 35 1.312 -6.581 -1.463 1.00 0.00 C ATOM 509 SG CYS A 35 0.219 -7.236 -2.750 1.00 0.00 S ATOM 0 H CYS A 35 2.601 -5.207 0.171 1.00 0.00 H new ATOM 0 HA CYS A 35 1.522 -4.652 -2.407 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.341 -6.887 -1.653 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.033 -6.988 -0.491 1.00 0.00 H new ATOM 514 N ASN A 36 -0.784 -5.116 -0.071 1.00 0.00 N ATOM 515 CA ASN A 36 -2.198 -4.773 0.249 1.00 0.00 C ATOM 516 C ASN A 36 -2.400 -3.255 0.194 1.00 0.00 C ATOM 517 O ASN A 36 -3.502 -2.778 0.003 1.00 0.00 O ATOM 518 CB ASN A 36 -2.544 -5.282 1.650 1.00 0.00 C ATOM 519 CG ASN A 36 -2.756 -6.797 1.606 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.876 -7.262 1.535 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.720 -7.591 1.648 1.00 0.00 N ATOM 0 H ASN A 36 -0.316 -5.712 0.612 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.851 -5.245 -0.485 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.742 -5.037 2.346 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.445 -4.789 2.015 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.851 -8.602 1.621 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.780 -7.200 1.708 1.00 0.00 H new ATOM 528 N PHE A 37 -1.358 -2.487 0.365 1.00 0.00 N ATOM 529 CA PHE A 37 -1.518 -1.003 0.328 1.00 0.00 C ATOM 530 C PHE A 37 -1.700 -0.520 -1.114 1.00 0.00 C ATOM 531 O PHE A 37 -2.724 0.012 -1.498 1.00 0.00 O ATOM 532 CB PHE A 37 -0.262 -0.322 0.898 1.00 0.00 C ATOM 533 CG PHE A 37 -0.299 1.131 0.522 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.511 1.805 0.579 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.849 1.775 0.071 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.589 3.143 0.178 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.782 3.116 -0.324 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.443 3.799 -0.273 1.00 0.00 C ATOM 0 H PHE A 37 -0.408 -2.820 0.528 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.395 -0.746 0.923 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.229 -0.433 1.982 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.638 -0.793 0.502 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.395 1.296 0.933 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.788 1.242 0.026 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.533 3.666 0.217 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.671 3.624 -0.667 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.499 4.832 -0.583 1.00 0.00 H new ATOM 548 N CYS A 38 -0.671 -0.661 -1.880 1.00 0.00 N ATOM 549 CA CYS A 38 -0.689 -0.193 -3.295 1.00 0.00 C ATOM 550 C CYS A 38 -1.869 -0.824 -4.034 1.00 0.00 C ATOM 551 O CYS A 38 -2.586 -0.151 -4.731 1.00 0.00 O ATOM 552 CB CYS A 38 0.645 -0.559 -3.974 1.00 0.00 C ATOM 553 SG CYS A 38 0.413 -0.872 -5.748 1.00 0.00 S ATOM 0 H CYS A 38 0.207 -1.090 -1.586 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.808 0.890 -3.323 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.361 0.251 -3.835 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.068 -1.444 -3.498 1.00 0.00 H new ATOM 558 N ASN A 39 -2.080 -2.105 -3.900 1.00 0.00 N ATOM 559 CA ASN A 39 -3.225 -2.732 -4.606 1.00 0.00 C ATOM 560 C ASN A 39 -4.438 -1.825 -4.434 1.00 0.00 C ATOM 561 O ASN A 39 -5.278 -1.713 -5.298 1.00 0.00 O ATOM 562 CB ASN A 39 -3.498 -4.097 -3.986 1.00 0.00 C ATOM 563 CG ASN A 39 -2.862 -5.179 -4.845 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.102 -5.246 -6.032 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.055 -6.032 -4.294 1.00 0.00 N ATOM 0 H ASN A 39 -1.512 -2.737 -3.336 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.008 -2.862 -5.666 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.094 -4.136 -2.974 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.572 -4.265 -3.907 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.620 -6.761 -4.859 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.855 -5.973 -3.296 1.00 0.00 H new ATOM 572 N ALA A 40 -4.492 -1.137 -3.329 1.00 0.00 N ATOM 573 CA ALA A 40 -5.604 -0.184 -3.090 1.00 0.00 C ATOM 574 C ALA A 40 -5.394 0.989 -4.041 1.00 0.00 C ATOM 575 O ALA A 40 -6.282 1.400 -4.757 1.00 0.00 O ATOM 576 CB ALA A 40 -5.543 0.309 -1.642 1.00 0.00 C ATOM 0 H ALA A 40 -3.806 -1.196 -2.576 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.573 -0.654 -3.258 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.358 1.010 -1.462 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.637 -0.540 -0.964 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.590 0.809 -1.468 1.00 0.00 H new ATOM 582 N VAL A 41 -4.199 1.511 -4.051 1.00 0.00 N ATOM 583 CA VAL A 41 -3.859 2.649 -4.955 1.00 0.00 C ATOM 584 C VAL A 41 -4.206 2.294 -6.409 1.00 0.00 C ATOM 585 O VAL A 41 -5.018 2.937 -7.041 1.00 0.00 O ATOM 586 CB VAL A 41 -2.352 2.901 -4.875 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.936 3.930 -5.928 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.990 3.414 -3.486 1.00 0.00 C ATOM 0 H VAL A 41 -3.430 1.193 -3.461 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.424 3.530 -4.649 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.825 1.966 -5.064 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.862 4.103 -5.863 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.184 3.555 -6.921 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.465 4.866 -5.751 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.916 3.592 -3.432 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.523 4.345 -3.292 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.272 2.672 -2.739 1.00 0.00 H new ATOM 598 N VAL A 42 -3.560 1.292 -6.949 1.00 0.00 N ATOM 599 CA VAL A 42 -3.799 0.898 -8.357 1.00 0.00 C ATOM 600 C VAL A 42 -5.271 0.515 -8.582 1.00 0.00 C ATOM 601 O VAL A 42 -5.761 0.573 -9.692 1.00 0.00 O ATOM 602 CB VAL A 42 -2.874 -0.281 -8.700 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.901 -1.340 -7.595 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.322 -0.910 -10.008 1.00 0.00 C ATOM 0 H VAL A 42 -2.867 0.725 -6.460 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.580 1.742 -9.011 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.856 0.097 -8.793 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.238 -2.163 -7.863 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.567 -0.896 -6.657 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.917 -1.717 -7.477 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.667 -1.746 -10.253 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.346 -1.269 -9.907 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.275 -0.167 -10.804 1.00 0.00 H new ATOM 614 N GLU A 43 -5.991 0.139 -7.557 1.00 0.00 N ATOM 615 CA GLU A 43 -7.421 -0.221 -7.765 1.00 0.00 C ATOM 616 C GLU A 43 -8.288 1.016 -7.545 1.00 0.00 C ATOM 617 O GLU A 43 -9.448 1.046 -7.909 1.00 0.00 O ATOM 618 CB GLU A 43 -7.838 -1.323 -6.788 1.00 0.00 C ATOM 619 CG GLU A 43 -8.776 -2.296 -7.497 1.00 0.00 C ATOM 620 CD GLU A 43 -10.190 -2.147 -6.932 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.307 -1.840 -5.757 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.131 -2.340 -7.683 1.00 0.00 O ATOM 0 H GLU A 43 -5.654 0.067 -6.597 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.553 -0.588 -8.783 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.958 -1.851 -6.420 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.335 -0.888 -5.921 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.779 -2.099 -8.569 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.425 -3.319 -7.362 1.00 0.00 H new ATOM 629 N SER A 44 -7.740 2.036 -6.944 1.00 0.00 N ATOM 630 CA SER A 44 -8.540 3.265 -6.697 1.00 0.00 C ATOM 631 C SER A 44 -8.197 4.322 -7.747 1.00 0.00 C ATOM 632 O SER A 44 -8.622 5.456 -7.662 1.00 0.00 O ATOM 633 CB SER A 44 -8.225 3.807 -5.302 1.00 0.00 C ATOM 634 OG SER A 44 -7.097 4.670 -5.374 1.00 0.00 O ATOM 0 H SER A 44 -6.775 2.070 -6.615 1.00 0.00 H new ATOM 0 HA SER A 44 -9.601 3.025 -6.762 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.085 4.347 -4.907 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.024 2.984 -4.617 1.00 0.00 H new ATOM 0 HG SER A 44 -6.292 4.142 -5.557 1.00 0.00 H new ATOM 640 N ASN A 45 -7.425 3.963 -8.736 1.00 0.00 N ATOM 641 CA ASN A 45 -7.050 4.953 -9.783 1.00 0.00 C ATOM 642 C ASN A 45 -5.998 5.906 -9.214 1.00 0.00 C ATOM 643 O ASN A 45 -5.643 6.894 -9.825 1.00 0.00 O ATOM 644 CB ASN A 45 -8.286 5.751 -10.208 1.00 0.00 C ATOM 645 CG ASN A 45 -8.234 6.011 -11.716 1.00 0.00 C ATOM 646 OD1 ASN A 45 -7.958 5.115 -12.489 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.490 7.208 -12.170 1.00 0.00 N ATOM 0 H ASN A 45 -7.038 3.028 -8.864 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.646 4.431 -10.651 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.192 5.201 -9.954 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.325 6.696 -9.667 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.458 7.391 -13.173 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.722 7.961 -11.522 1.00 0.00 H new ATOM 654 N GLY A 46 -5.495 5.610 -8.047 1.00 0.00 N ATOM 655 CA GLY A 46 -4.463 6.485 -7.426 1.00 0.00 C ATOM 656 C GLY A 46 -5.134 7.666 -6.729 1.00 0.00 C ATOM 657 O GLY A 46 -4.511 8.671 -6.449 1.00 0.00 O ATOM 0 H GLY A 46 -5.757 4.794 -7.494 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.874 5.914 -6.708 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.773 6.846 -8.189 1.00 0.00 H new ATOM 661 N THR A 47 -6.396 7.545 -6.428 1.00 0.00 N ATOM 662 CA THR A 47 -7.102 8.653 -5.730 1.00 0.00 C ATOM 663 C THR A 47 -7.014 8.424 -4.217 1.00 0.00 C ATOM 664 O THR A 47 -7.521 9.197 -3.429 1.00 0.00 O ATOM 665 CB THR A 47 -8.571 8.672 -6.159 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.194 9.851 -5.668 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.283 7.442 -5.593 1.00 0.00 C ATOM 0 H THR A 47 -6.969 6.727 -6.635 1.00 0.00 H new ATOM 0 HA THR A 47 -6.640 9.606 -5.987 1.00 0.00 H new ATOM 0 HB THR A 47 -8.632 8.658 -7.247 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.784 10.107 -4.815 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.329 7.455 -5.898 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.805 6.539 -5.972 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.222 7.455 -4.505 1.00 0.00 H new ATOM 675 N LEU A 48 -6.377 7.357 -3.809 1.00 0.00 N ATOM 676 CA LEU A 48 -6.252 7.050 -2.370 1.00 0.00 C ATOM 677 C LEU A 48 -4.982 7.698 -1.825 1.00 0.00 C ATOM 678 O LEU A 48 -5.020 8.629 -1.047 1.00 0.00 O ATOM 679 CB LEU A 48 -6.184 5.517 -2.256 1.00 0.00 C ATOM 680 CG LEU A 48 -5.191 5.054 -1.186 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.904 4.100 -0.251 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.035 4.327 -1.863 1.00 0.00 C ATOM 0 H LEU A 48 -5.934 6.680 -4.430 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.092 7.436 -1.793 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.175 5.129 -2.020 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.898 5.096 -3.220 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.808 5.908 -0.628 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.211 3.759 0.519 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.745 4.611 0.218 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.269 3.242 -0.816 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.323 3.994 -1.108 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.417 3.464 -2.408 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.537 5.003 -2.558 1.00 0.00 H new ATOM 694 N THR A 49 -3.865 7.173 -2.224 1.00 0.00 N ATOM 695 CA THR A 49 -2.552 7.673 -1.762 1.00 0.00 C ATOM 696 C THR A 49 -2.213 7.048 -0.416 1.00 0.00 C ATOM 697 O THR A 49 -3.077 6.646 0.345 1.00 0.00 O ATOM 698 CB THR A 49 -2.552 9.187 -1.631 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.046 9.563 -0.353 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.409 9.799 -2.728 1.00 0.00 C ATOM 0 H THR A 49 -3.808 6.390 -2.875 1.00 0.00 H new ATOM 0 HA THR A 49 -1.803 7.394 -2.503 1.00 0.00 H new ATOM 0 HB THR A 49 -1.531 9.556 -1.734 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.940 9.182 -0.223 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.406 10.885 -2.629 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.006 9.522 -3.702 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.431 9.430 -2.640 1.00 0.00 H new ATOM 708 N LEU A 50 -0.952 6.963 -0.134 1.00 0.00 N ATOM 709 CA LEU A 50 -0.489 6.367 1.137 1.00 0.00 C ATOM 710 C LEU A 50 -0.786 7.334 2.291 1.00 0.00 C ATOM 711 O LEU A 50 -0.389 8.481 2.267 1.00 0.00 O ATOM 712 CB LEU A 50 1.020 6.152 1.013 1.00 0.00 C ATOM 713 CG LEU A 50 1.659 6.013 2.387 1.00 0.00 C ATOM 714 CD1 LEU A 50 1.245 4.681 3.006 1.00 0.00 C ATOM 715 CD2 LEU A 50 3.173 6.057 2.218 1.00 0.00 C ATOM 0 H LEU A 50 -0.205 7.290 -0.747 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.996 5.423 1.337 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.217 5.257 0.423 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.469 6.991 0.481 1.00 0.00 H new ATOM 0 HG LEU A 50 1.334 6.822 3.041 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.702 4.580 3.990 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.160 4.647 3.104 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.577 3.864 2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.651 5.959 3.193 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.491 5.237 1.574 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.461 7.006 1.767 1.00 0.00 H new ATOM 727 N SER A 51 -1.467 6.878 3.302 1.00 0.00 N ATOM 728 CA SER A 51 -1.775 7.767 4.457 1.00 0.00 C ATOM 729 C SER A 51 -0.553 7.860 5.342 1.00 0.00 C ATOM 730 O SER A 51 -0.347 8.832 6.035 1.00 0.00 O ATOM 731 CB SER A 51 -2.987 7.204 5.211 1.00 0.00 C ATOM 732 OG SER A 51 -3.514 8.191 6.085 1.00 0.00 O ATOM 0 H SER A 51 -1.825 5.926 3.380 1.00 0.00 H new ATOM 0 HA SER A 51 -2.026 8.773 4.121 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.752 6.888 4.502 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.695 6.321 5.780 1.00 0.00 H new ATOM 0 HG SER A 51 -4.288 7.826 6.562 1.00 0.00 H new ATOM 738 N HIS A 52 0.275 6.869 5.262 1.00 0.00 N ATOM 739 CA HIS A 52 1.546 6.848 6.057 1.00 0.00 C ATOM 740 C HIS A 52 1.936 5.399 6.361 1.00 0.00 C ATOM 741 O HIS A 52 1.204 4.476 6.067 1.00 0.00 O ATOM 742 CB HIS A 52 1.376 7.593 7.387 1.00 0.00 C ATOM 743 CG HIS A 52 0.153 7.086 8.092 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.206 6.005 8.952 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.160 7.490 8.074 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.032 5.788 9.416 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.908 6.667 8.914 1.00 0.00 N ATOM 0 H HIS A 52 0.132 6.051 4.670 1.00 0.00 H new ATOM 0 HA HIS A 52 2.320 7.339 5.468 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.256 7.447 8.013 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.287 8.664 7.207 1.00 0.00 H new ATOM 0 HD1 HIS A 52 1.040 5.468 9.191 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.551 8.316 7.499 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.291 5.001 10.109 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.908 6.723 9.105 1.00 0.00 H new ATOM 755 N PHE A 53 3.085 5.190 6.951 1.00 0.00 N ATOM 756 CA PHE A 53 3.515 3.801 7.277 1.00 0.00 C ATOM 757 C PHE A 53 2.881 3.350 8.595 1.00 0.00 C ATOM 758 O PHE A 53 2.518 4.149 9.432 1.00 0.00 O ATOM 759 CB PHE A 53 5.036 3.758 7.401 1.00 0.00 C ATOM 760 CG PHE A 53 5.638 3.911 6.030 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.724 5.180 5.450 1.00 0.00 C ATOM 762 CD2 PHE A 53 6.105 2.788 5.336 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.276 5.330 4.176 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.659 2.938 4.059 1.00 0.00 C ATOM 765 CZ PHE A 53 6.743 4.210 3.478 1.00 0.00 C ATOM 0 H PHE A 53 3.742 5.922 7.220 1.00 0.00 H new ATOM 0 HA PHE A 53 3.192 3.130 6.481 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.384 4.556 8.057 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.352 2.816 7.849 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.363 6.045 5.987 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.038 1.808 5.785 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.343 6.311 3.729 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.021 2.074 3.522 1.00 0.00 H new ATOM 0 HZ PHE A 53 7.168 4.326 2.492 1.00 0.00 H new ATOM 775 N GLY A 54 2.750 2.070 8.777 1.00 0.00 N ATOM 776 CA GLY A 54 2.136 1.534 10.028 1.00 0.00 C ATOM 777 C GLY A 54 0.608 1.532 9.894 1.00 0.00 C ATOM 778 O GLY A 54 0.063 1.847 8.854 1.00 0.00 O ATOM 0 H GLY A 54 3.044 1.360 8.107 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.496 0.522 10.217 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.435 2.143 10.881 1.00 0.00 H new ATOM 782 N LYS A 55 -0.088 1.202 10.944 1.00 0.00 N ATOM 783 CA LYS A 55 -1.576 1.198 10.880 1.00 0.00 C ATOM 784 C LYS A 55 -2.096 2.579 11.285 1.00 0.00 C ATOM 785 O LYS A 55 -1.518 3.250 12.117 1.00 0.00 O ATOM 786 CB LYS A 55 -2.146 0.139 11.836 1.00 0.00 C ATOM 787 CG LYS A 55 -1.054 -0.864 12.227 1.00 0.00 C ATOM 788 CD LYS A 55 -1.697 -2.199 12.606 1.00 0.00 C ATOM 789 CE LYS A 55 -0.675 -3.063 13.349 1.00 0.00 C ATOM 790 NZ LYS A 55 -1.387 -4.092 14.157 1.00 0.00 N ATOM 0 H LYS A 55 0.309 0.935 11.845 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.891 0.962 9.864 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.544 0.621 12.729 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.976 -0.383 11.359 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.361 -1.005 11.397 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.474 -0.477 13.065 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.571 -2.029 13.235 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.044 -2.715 11.711 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.004 -3.544 12.637 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.058 -2.440 13.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.692 -4.679 14.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.010 -3.623 14.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.957 -4.694 13.529 1.00 0.00 H new ATOM 804 N CYS A 56 -3.180 3.012 10.703 1.00 0.00 N ATOM 805 CA CYS A 56 -3.732 4.350 11.053 1.00 0.00 C ATOM 806 C CYS A 56 -4.096 4.383 12.540 1.00 0.00 C ATOM 807 O CYS A 56 -3.976 3.352 13.182 1.00 0.00 O ATOM 808 CB CYS A 56 -4.980 4.617 10.213 1.00 0.00 C ATOM 809 SG CYS A 56 -4.623 5.927 9.017 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.485 5.439 13.011 1.00 0.00 O ATOM 0 H CYS A 56 -3.708 2.496 9.999 1.00 0.00 H new ATOM 0 HA CYS A 56 -2.985 5.117 10.849 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.285 3.708 9.695 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.810 4.911 10.856 1.00 0.00 H new