USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 234 hydrogens (2 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 Single : A 250 HIS : no HD1:sc= -3.03 K(o=-3,f=-3.7!) USER MOD Single : A 252 ASN : amide:sc= -2.37! K(o=-2.4!,f=-0.19) USER MOD Single : A 256 HIS : no HD1:sc= -0.209 X(o=-0.21,f=-0.13) USER MOD Single : A 263 SER OG : rot 180:sc= 0 USER MOD Single : A 266 ASN : amide:sc= -1.09! K(o=-1.1!,f=-0.54) USER MOD Single : A 270 THR OG1 : rot -104:sc= 0.147 USER MOD Single : A 274 TYR OH : rot 180:sc= 0 USER MOD Single : A 275 LYS NZ :NH3+ -151:sc= -1.73 (180deg=-2.41!) USER MOD Single : A 276 LYS NZ :NH3+ -146:sc= -0.199 (180deg=-0.986) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 250 57.518 -7.765 10.992 1.00 0.00 N ATOM 2 CA HIS A 250 56.820 -6.521 10.561 1.00 0.00 C ATOM 3 C HIS A 250 57.092 -5.411 11.570 1.00 0.00 C ATOM 4 O HIS A 250 56.540 -5.411 12.671 1.00 0.00 O ATOM 5 CB HIS A 250 55.316 -6.788 10.470 1.00 0.00 C ATOM 6 CG HIS A 250 54.749 -6.068 9.278 1.00 0.00 C ATOM 7 ND1 HIS A 250 53.782 -5.082 9.401 1.00 0.00 N ATOM 8 CD2 HIS A 250 55.002 -6.179 7.934 1.00 0.00 C ATOM 9 CE1 HIS A 250 53.492 -4.643 8.163 1.00 0.00 C ATOM 10 NE2 HIS A 250 54.207 -5.278 7.231 1.00 0.00 N ATOM 0 HA HIS A 250 57.189 -6.212 9.583 1.00 0.00 H new ATOM 0 HB2 HIS A 250 55.131 -7.859 10.383 1.00 0.00 H new ATOM 0 HB3 HIS A 250 54.821 -6.452 11.381 1.00 0.00 H new ATOM 0 HD2 HIS A 250 55.711 -6.862 7.489 1.00 0.00 H new ATOM 0 HE1 HIS A 250 52.768 -3.870 7.949 1.00 0.00 H new ATOM 0 HE2 HIS A 250 54.177 -5.134 6.222 1.00 0.00 H new ATOM 20 N ILE A 251 57.946 -4.467 11.189 1.00 0.00 N ATOM 21 CA ILE A 251 58.285 -3.356 12.070 1.00 0.00 C ATOM 22 C ILE A 251 57.452 -2.126 11.723 1.00 0.00 C ATOM 23 O ILE A 251 56.673 -2.140 10.770 1.00 0.00 O ATOM 24 CB ILE A 251 59.772 -3.017 11.942 1.00 0.00 C ATOM 25 CG1 ILE A 251 60.523 -4.197 11.312 1.00 0.00 C ATOM 26 CG2 ILE A 251 60.354 -2.719 13.326 1.00 0.00 C ATOM 27 CD1 ILE A 251 60.272 -5.478 12.118 1.00 0.00 C ATOM 0 H ILE A 251 58.413 -4.449 10.282 1.00 0.00 H new ATOM 0 HA ILE A 251 58.069 -3.654 13.096 1.00 0.00 H new ATOM 0 HB ILE A 251 59.884 -2.139 11.306 1.00 0.00 H new ATOM 0 HG12 ILE A 251 60.196 -4.337 10.282 1.00 0.00 H new ATOM 0 HG13 ILE A 251 61.591 -3.982 11.281 1.00 0.00 H new ATOM 0 HG21 ILE A 251 61.413 -2.478 13.231 1.00 0.00 H new ATOM 0 HG22 ILE A 251 59.827 -1.873 13.768 1.00 0.00 H new ATOM 0 HG23 ILE A 251 60.237 -3.594 13.966 1.00 0.00 H new ATOM 0 HD11 ILE A 251 60.811 -6.307 11.660 1.00 0.00 H new ATOM 0 HD12 ILE A 251 60.622 -5.339 13.141 1.00 0.00 H new ATOM 0 HD13 ILE A 251 59.205 -5.699 12.127 1.00 0.00 H new ATOM 39 N ASN A 252 57.621 -1.064 12.503 1.00 0.00 N ATOM 40 CA ASN A 252 56.879 0.170 12.269 1.00 0.00 C ATOM 41 C ASN A 252 57.508 0.964 11.129 1.00 0.00 C ATOM 42 O ASN A 252 56.845 1.784 10.495 1.00 0.00 O ATOM 43 CB ASN A 252 56.868 1.022 13.540 1.00 0.00 C ATOM 44 CG ASN A 252 55.955 0.390 14.584 1.00 0.00 C ATOM 45 OD1 ASN A 252 55.235 1.097 15.291 1.00 0.00 O ATOM 46 ND2 ASN A 252 55.941 -0.908 14.727 1.00 0.00 N ATOM 0 H ASN A 252 58.260 -1.032 13.297 1.00 0.00 H new ATOM 0 HA ASN A 252 55.856 -0.089 11.996 1.00 0.00 H new ATOM 0 HB2 ASN A 252 57.879 1.112 13.936 1.00 0.00 H new ATOM 0 HB3 ASN A 252 56.526 2.031 13.308 1.00 0.00 H new ATOM 0 HD21 ASN A 252 55.333 -1.338 15.425 1.00 0.00 H new ATOM 0 HD22 ASN A 252 56.538 -1.492 14.141 1.00 0.00 H new ATOM 53 N GLU A 253 58.792 0.712 10.879 1.00 0.00 N ATOM 54 CA GLU A 253 59.518 1.404 9.816 1.00 0.00 C ATOM 55 C GLU A 253 58.618 1.650 8.609 1.00 0.00 C ATOM 56 O GLU A 253 58.820 2.603 7.857 1.00 0.00 O ATOM 57 CB GLU A 253 60.728 0.571 9.386 1.00 0.00 C ATOM 58 CG GLU A 253 61.809 0.645 10.466 1.00 0.00 C ATOM 59 CD GLU A 253 63.028 -0.165 10.039 1.00 0.00 C ATOM 60 OE1 GLU A 253 62.978 -0.752 8.970 1.00 0.00 O ATOM 61 OE2 GLU A 253 63.992 -0.188 10.786 1.00 0.00 O ATOM 0 H GLU A 253 59.350 0.034 11.398 1.00 0.00 H new ATOM 0 HA GLU A 253 59.851 2.367 10.204 1.00 0.00 H new ATOM 0 HB2 GLU A 253 60.431 -0.465 9.225 1.00 0.00 H new ATOM 0 HB3 GLU A 253 61.120 0.941 8.439 1.00 0.00 H new ATOM 0 HG2 GLU A 253 62.094 1.683 10.637 1.00 0.00 H new ATOM 0 HG3 GLU A 253 61.419 0.262 11.409 1.00 0.00 H new ATOM 68 N LEU A 254 57.620 0.789 8.434 1.00 0.00 N ATOM 69 CA LEU A 254 56.693 0.931 7.319 1.00 0.00 C ATOM 70 C LEU A 254 55.933 2.248 7.428 1.00 0.00 C ATOM 71 O LEU A 254 55.105 2.568 6.579 1.00 0.00 O ATOM 72 CB LEU A 254 55.702 -0.234 7.311 1.00 0.00 C ATOM 73 CG LEU A 254 56.363 -1.466 6.689 1.00 0.00 C ATOM 74 CD1 LEU A 254 57.701 -1.732 7.380 1.00 0.00 C ATOM 75 CD2 LEU A 254 55.447 -2.679 6.867 1.00 0.00 C ATOM 0 H LEU A 254 57.434 -0.007 9.044 1.00 0.00 H new ATOM 0 HA LEU A 254 57.263 0.926 6.390 1.00 0.00 H new ATOM 0 HB2 LEU A 254 55.379 -0.457 8.328 1.00 0.00 H new ATOM 0 HB3 LEU A 254 54.811 0.037 6.745 1.00 0.00 H new ATOM 0 HG LEU A 254 56.533 -1.290 5.627 1.00 0.00 H new ATOM 0 HD11 LEU A 254 58.171 -2.610 6.937 1.00 0.00 H new ATOM 0 HD12 LEU A 254 58.354 -0.868 7.254 1.00 0.00 H new ATOM 0 HD13 LEU A 254 57.533 -1.908 8.442 1.00 0.00 H new ATOM 0 HD21 LEU A 254 55.916 -3.558 6.424 1.00 0.00 H new ATOM 0 HD22 LEU A 254 55.278 -2.854 7.929 1.00 0.00 H new ATOM 0 HD23 LEU A 254 54.493 -2.490 6.374 1.00 0.00 H new ATOM 87 N LEU A 255 56.224 3.002 8.485 1.00 0.00 N ATOM 88 CA LEU A 255 55.571 4.288 8.716 1.00 0.00 C ATOM 89 C LEU A 255 55.341 5.030 7.403 1.00 0.00 C ATOM 90 O LEU A 255 54.218 5.093 6.904 1.00 0.00 O ATOM 91 CB LEU A 255 56.435 5.148 9.642 1.00 0.00 C ATOM 92 CG LEU A 255 56.133 4.800 11.102 1.00 0.00 C ATOM 93 CD1 LEU A 255 57.393 5.000 11.945 1.00 0.00 C ATOM 94 CD2 LEU A 255 55.021 5.712 11.622 1.00 0.00 C ATOM 0 H LEU A 255 56.909 2.744 9.196 1.00 0.00 H new ATOM 0 HA LEU A 255 54.603 4.099 9.181 1.00 0.00 H new ATOM 0 HB2 LEU A 255 57.491 4.980 9.429 1.00 0.00 H new ATOM 0 HB3 LEU A 255 56.237 6.205 9.462 1.00 0.00 H new ATOM 0 HG LEU A 255 55.813 3.760 11.170 1.00 0.00 H new ATOM 0 HD11 LEU A 255 57.178 4.752 12.985 1.00 0.00 H new ATOM 0 HD12 LEU A 255 58.186 4.351 11.574 1.00 0.00 H new ATOM 0 HD13 LEU A 255 57.714 6.040 11.879 1.00 0.00 H new ATOM 0 HD21 LEU A 255 54.805 5.466 12.662 1.00 0.00 H new ATOM 0 HD22 LEU A 255 55.342 6.752 11.555 1.00 0.00 H new ATOM 0 HD23 LEU A 255 54.123 5.570 11.021 1.00 0.00 H new ATOM 106 N HIS A 256 56.408 5.594 6.849 1.00 0.00 N ATOM 107 CA HIS A 256 56.301 6.328 5.594 1.00 0.00 C ATOM 108 C HIS A 256 55.478 5.536 4.586 1.00 0.00 C ATOM 109 O HIS A 256 54.636 6.093 3.881 1.00 0.00 O ATOM 110 CB HIS A 256 57.694 6.593 5.021 1.00 0.00 C ATOM 111 CG HIS A 256 58.509 7.351 6.028 1.00 0.00 C ATOM 112 ND1 HIS A 256 58.354 8.713 6.230 1.00 0.00 N ATOM 113 CD2 HIS A 256 59.488 6.951 6.904 1.00 0.00 C ATOM 114 CE1 HIS A 256 59.219 9.082 7.192 1.00 0.00 C ATOM 115 NE2 HIS A 256 59.935 8.046 7.637 1.00 0.00 N ATOM 0 H HIS A 256 57.348 5.558 7.244 1.00 0.00 H new ATOM 0 HA HIS A 256 55.805 7.278 5.790 1.00 0.00 H new ATOM 0 HB2 HIS A 256 58.184 5.651 4.775 1.00 0.00 H new ATOM 0 HB3 HIS A 256 57.617 7.163 4.095 1.00 0.00 H new ATOM 0 HD2 HIS A 256 59.855 5.941 7.008 1.00 0.00 H new ATOM 0 HE1 HIS A 256 59.322 10.092 7.560 1.00 0.00 H new ATOM 0 HE2 HIS A 256 60.655 8.055 8.359 1.00 0.00 H new ATOM 123 N ILE A 257 55.727 4.233 4.525 1.00 0.00 N ATOM 124 CA ILE A 257 55.003 3.370 3.603 1.00 0.00 C ATOM 125 C ILE A 257 53.551 3.228 4.045 1.00 0.00 C ATOM 126 O ILE A 257 52.679 2.873 3.253 1.00 0.00 O ATOM 127 CB ILE A 257 55.666 1.992 3.550 1.00 0.00 C ATOM 128 CG1 ILE A 257 56.899 2.054 2.646 1.00 0.00 C ATOM 129 CG2 ILE A 257 54.681 0.964 2.989 1.00 0.00 C ATOM 130 CD1 ILE A 257 57.788 3.226 3.070 1.00 0.00 C ATOM 0 H ILE A 257 56.421 3.754 5.100 1.00 0.00 H new ATOM 0 HA ILE A 257 55.027 3.818 2.610 1.00 0.00 H new ATOM 0 HB ILE A 257 55.962 1.698 4.557 1.00 0.00 H new ATOM 0 HG12 ILE A 257 57.457 1.120 2.710 1.00 0.00 H new ATOM 0 HG13 ILE A 257 56.594 2.173 1.606 1.00 0.00 H new ATOM 0 HG21 ILE A 257 55.158 -0.015 2.953 1.00 0.00 H new ATOM 0 HG22 ILE A 257 53.801 0.916 3.630 1.00 0.00 H new ATOM 0 HG23 ILE A 257 54.381 1.258 1.983 1.00 0.00 H new ATOM 0 HD11 ILE A 257 58.666 3.269 2.425 1.00 0.00 H new ATOM 0 HD12 ILE A 257 57.228 4.157 2.983 1.00 0.00 H new ATOM 0 HD13 ILE A 257 58.104 3.088 4.104 1.00 0.00 H new ATOM 142 N LEU A 258 53.302 3.511 5.319 1.00 0.00 N ATOM 143 CA LEU A 258 51.956 3.413 5.866 1.00 0.00 C ATOM 144 C LEU A 258 51.104 4.588 5.396 1.00 0.00 C ATOM 145 O LEU A 258 50.008 4.400 4.869 1.00 0.00 O ATOM 146 CB LEU A 258 52.011 3.394 7.395 1.00 0.00 C ATOM 147 CG LEU A 258 51.127 2.264 7.926 1.00 0.00 C ATOM 148 CD1 LEU A 258 51.159 2.268 9.455 1.00 0.00 C ATOM 149 CD2 LEU A 258 49.689 2.473 7.446 1.00 0.00 C ATOM 0 H LEU A 258 54.012 3.809 5.989 1.00 0.00 H new ATOM 0 HA LEU A 258 51.505 2.486 5.512 1.00 0.00 H new ATOM 0 HB2 LEU A 258 53.039 3.254 7.730 1.00 0.00 H new ATOM 0 HB3 LEU A 258 51.674 4.351 7.793 1.00 0.00 H new ATOM 0 HG LEU A 258 51.498 1.308 7.557 1.00 0.00 H new ATOM 0 HD11 LEU A 258 50.529 1.463 9.834 1.00 0.00 H new ATOM 0 HD12 LEU A 258 52.183 2.120 9.798 1.00 0.00 H new ATOM 0 HD13 LEU A 258 50.787 3.224 9.824 1.00 0.00 H new ATOM 0 HD21 LEU A 258 49.059 1.668 7.824 1.00 0.00 H new ATOM 0 HD22 LEU A 258 49.317 3.429 7.815 1.00 0.00 H new ATOM 0 HD23 LEU A 258 49.665 2.471 6.356 1.00 0.00 H new ATOM 161 N VAL A 259 51.617 5.800 5.590 1.00 0.00 N ATOM 162 CA VAL A 259 50.895 7.001 5.184 1.00 0.00 C ATOM 163 C VAL A 259 50.471 6.905 3.723 1.00 0.00 C ATOM 164 O VAL A 259 49.285 6.781 3.421 1.00 0.00 O ATOM 165 CB VAL A 259 51.776 8.236 5.383 1.00 0.00 C ATOM 166 CG1 VAL A 259 50.925 9.499 5.240 1.00 0.00 C ATOM 167 CG2 VAL A 259 52.398 8.196 6.781 1.00 0.00 C ATOM 0 H VAL A 259 52.524 5.976 6.023 1.00 0.00 H new ATOM 0 HA VAL A 259 50.003 7.090 5.803 1.00 0.00 H new ATOM 0 HB VAL A 259 52.566 8.244 4.632 1.00 0.00 H new ATOM 0 HG11 VAL A 259 51.553 10.379 5.382 1.00 0.00 H new ATOM 0 HG12 VAL A 259 50.480 9.527 4.245 1.00 0.00 H new ATOM 0 HG13 VAL A 259 50.135 9.492 5.991 1.00 0.00 H new ATOM 0 HG21 VAL A 259 53.026 9.075 6.925 1.00 0.00 H new ATOM 0 HG22 VAL A 259 51.607 8.188 7.531 1.00 0.00 H new ATOM 0 HG23 VAL A 259 53.004 7.296 6.884 1.00 0.00 H new ATOM 177 N PHE A 260 51.442 6.957 2.818 1.00 0.00 N ATOM 178 CA PHE A 260 51.136 6.867 1.398 1.00 0.00 C ATOM 179 C PHE A 260 50.157 5.726 1.152 1.00 0.00 C ATOM 180 O PHE A 260 49.434 5.714 0.156 1.00 0.00 O ATOM 181 CB PHE A 260 52.413 6.631 0.591 1.00 0.00 C ATOM 182 CG PHE A 260 53.588 7.296 1.272 1.00 0.00 C ATOM 183 CD1 PHE A 260 53.439 8.551 1.876 1.00 0.00 C ATOM 184 CD2 PHE A 260 54.831 6.653 1.294 1.00 0.00 C ATOM 185 CE1 PHE A 260 54.532 9.161 2.501 1.00 0.00 C ATOM 186 CE2 PHE A 260 55.925 7.263 1.920 1.00 0.00 C ATOM 187 CZ PHE A 260 55.775 8.518 2.523 1.00 0.00 C ATOM 0 H PHE A 260 52.433 7.059 3.039 1.00 0.00 H new ATOM 0 HA PHE A 260 50.686 7.807 1.078 1.00 0.00 H new ATOM 0 HB2 PHE A 260 52.598 5.561 0.492 1.00 0.00 H new ATOM 0 HB3 PHE A 260 52.294 7.028 -0.417 1.00 0.00 H new ATOM 0 HD1 PHE A 260 52.480 9.048 1.859 1.00 0.00 H new ATOM 0 HD2 PHE A 260 54.946 5.686 0.828 1.00 0.00 H new ATOM 0 HE1 PHE A 260 54.417 10.129 2.967 1.00 0.00 H new ATOM 0 HE2 PHE A 260 56.884 6.766 1.938 1.00 0.00 H new ATOM 0 HZ PHE A 260 56.619 8.990 3.005 1.00 0.00 H new ATOM 197 N GLY A 261 50.143 4.769 2.074 1.00 0.00 N ATOM 198 CA GLY A 261 49.250 3.621 1.959 1.00 0.00 C ATOM 199 C GLY A 261 47.925 3.886 2.671 1.00 0.00 C ATOM 200 O GLY A 261 46.903 3.285 2.341 1.00 0.00 O ATOM 0 H GLY A 261 50.736 4.765 2.904 1.00 0.00 H new ATOM 0 HA2 GLY A 261 49.065 3.404 0.907 1.00 0.00 H new ATOM 0 HA3 GLY A 261 49.727 2.740 2.387 1.00 0.00 H new ATOM 204 N GLU A 262 47.950 4.786 3.650 1.00 0.00 N ATOM 205 CA GLU A 262 46.745 5.119 4.403 1.00 0.00 C ATOM 206 C GLU A 262 46.042 6.329 3.794 1.00 0.00 C ATOM 207 O GLU A 262 44.821 6.463 3.886 1.00 0.00 O ATOM 208 CB GLU A 262 47.109 5.392 5.874 1.00 0.00 C ATOM 209 CG GLU A 262 47.163 6.900 6.160 1.00 0.00 C ATOM 210 CD GLU A 262 47.831 7.144 7.509 1.00 0.00 C ATOM 211 OE1 GLU A 262 47.649 6.325 8.395 1.00 0.00 O ATOM 212 OE2 GLU A 262 48.523 8.140 7.631 1.00 0.00 O ATOM 0 H GLU A 262 48.786 5.295 3.939 1.00 0.00 H new ATOM 0 HA GLU A 262 46.059 4.273 4.357 1.00 0.00 H new ATOM 0 HB2 GLU A 262 46.374 4.921 6.527 1.00 0.00 H new ATOM 0 HB3 GLU A 262 48.074 4.941 6.103 1.00 0.00 H new ATOM 0 HG2 GLU A 262 47.717 7.410 5.372 1.00 0.00 H new ATOM 0 HG3 GLU A 262 46.155 7.316 6.162 1.00 0.00 H new ATOM 219 N SER A 263 46.823 7.213 3.183 1.00 0.00 N ATOM 220 CA SER A 263 46.271 8.417 2.571 1.00 0.00 C ATOM 221 C SER A 263 45.279 8.064 1.470 1.00 0.00 C ATOM 222 O SER A 263 44.138 8.526 1.479 1.00 0.00 O ATOM 223 CB SER A 263 47.400 9.267 1.988 1.00 0.00 C ATOM 224 OG SER A 263 47.319 10.583 2.520 1.00 0.00 O ATOM 0 H SER A 263 47.835 7.120 3.098 1.00 0.00 H new ATOM 0 HA SER A 263 45.746 8.981 3.342 1.00 0.00 H new ATOM 0 HB2 SER A 263 48.366 8.824 2.229 1.00 0.00 H new ATOM 0 HB3 SER A 263 47.325 9.296 0.901 1.00 0.00 H new ATOM 0 HG SER A 263 48.042 11.131 2.150 1.00 0.00 H new ATOM 230 N LEU A 264 45.721 7.252 0.517 1.00 0.00 N ATOM 231 CA LEU A 264 44.855 6.859 -0.591 1.00 0.00 C ATOM 232 C LEU A 264 43.719 5.964 -0.103 1.00 0.00 C ATOM 233 O LEU A 264 42.899 5.500 -0.895 1.00 0.00 O ATOM 234 CB LEU A 264 45.677 6.156 -1.690 1.00 0.00 C ATOM 235 CG LEU A 264 45.823 4.650 -1.416 1.00 0.00 C ATOM 236 CD1 LEU A 264 46.759 4.043 -2.461 1.00 0.00 C ATOM 237 CD2 LEU A 264 46.421 4.421 -0.024 1.00 0.00 C ATOM 0 H LEU A 264 46.661 6.857 0.487 1.00 0.00 H new ATOM 0 HA LEU A 264 44.411 7.759 -1.017 1.00 0.00 H new ATOM 0 HB2 LEU A 264 45.195 6.305 -2.656 1.00 0.00 H new ATOM 0 HB3 LEU A 264 46.665 6.612 -1.753 1.00 0.00 H new ATOM 0 HG LEU A 264 44.840 4.181 -1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 264 46.869 2.975 -2.275 1.00 0.00 H new ATOM 0 HD12 LEU A 264 46.342 4.197 -3.456 1.00 0.00 H new ATOM 0 HD13 LEU A 264 47.735 4.524 -2.398 1.00 0.00 H new ATOM 0 HD21 LEU A 264 46.519 3.351 0.158 1.00 0.00 H new ATOM 0 HD22 LEU A 264 47.403 4.890 0.032 1.00 0.00 H new ATOM 0 HD23 LEU A 264 45.766 4.859 0.730 1.00 0.00 H new ATOM 249 N LEU A 265 43.677 5.724 1.204 1.00 0.00 N ATOM 250 CA LEU A 265 42.638 4.882 1.783 1.00 0.00 C ATOM 251 C LEU A 265 41.442 5.725 2.215 1.00 0.00 C ATOM 252 O LEU A 265 40.307 5.248 2.232 1.00 0.00 O ATOM 253 CB LEU A 265 43.192 4.123 2.990 1.00 0.00 C ATOM 254 CG LEU A 265 42.380 2.845 3.208 1.00 0.00 C ATOM 255 CD1 LEU A 265 43.037 1.687 2.455 1.00 0.00 C ATOM 256 CD2 LEU A 265 42.337 2.518 4.703 1.00 0.00 C ATOM 0 H LEU A 265 44.346 6.098 1.877 1.00 0.00 H new ATOM 0 HA LEU A 265 42.311 4.170 1.025 1.00 0.00 H new ATOM 0 HB2 LEU A 265 44.241 3.876 2.827 1.00 0.00 H new ATOM 0 HB3 LEU A 265 43.147 4.751 3.880 1.00 0.00 H new ATOM 0 HG LEU A 265 41.366 2.992 2.836 1.00 0.00 H new ATOM 0 HD11 LEU A 265 42.458 0.777 2.611 1.00 0.00 H new ATOM 0 HD12 LEU A 265 43.071 1.918 1.390 1.00 0.00 H new ATOM 0 HD13 LEU A 265 44.051 1.540 2.827 1.00 0.00 H new ATOM 0 HD21 LEU A 265 41.759 1.608 4.860 1.00 0.00 H new ATOM 0 HD22 LEU A 265 43.352 2.371 5.073 1.00 0.00 H new ATOM 0 HD23 LEU A 265 41.870 3.342 5.242 1.00 0.00 H new ATOM 268 N ASN A 266 41.704 6.980 2.566 1.00 0.00 N ATOM 269 CA ASN A 266 40.642 7.880 2.998 1.00 0.00 C ATOM 270 C ASN A 266 39.992 8.559 1.796 1.00 0.00 C ATOM 271 O ASN A 266 38.977 9.242 1.932 1.00 0.00 O ATOM 272 CB ASN A 266 41.209 8.940 3.943 1.00 0.00 C ATOM 273 CG ASN A 266 41.271 10.291 3.237 1.00 0.00 C ATOM 274 OD1 ASN A 266 40.672 11.262 3.699 1.00 0.00 O ATOM 275 ND2 ASN A 266 41.965 10.411 2.139 1.00 0.00 N ATOM 0 H ASN A 266 42.636 7.394 2.560 1.00 0.00 H new ATOM 0 HA ASN A 266 39.886 7.295 3.521 1.00 0.00 H new ATOM 0 HB2 ASN A 266 40.586 9.015 4.834 1.00 0.00 H new ATOM 0 HB3 ASN A 266 42.205 8.648 4.274 1.00 0.00 H new ATOM 0 HD21 ASN A 266 42.012 11.311 1.661 1.00 0.00 H new ATOM 0 HD22 ASN A 266 42.461 9.605 1.758 1.00 0.00 H new ATOM 282 N ASP A 267 40.584 8.366 0.622 1.00 0.00 N ATOM 283 CA ASP A 267 40.053 8.965 -0.596 1.00 0.00 C ATOM 284 C ASP A 267 39.030 8.038 -1.246 1.00 0.00 C ATOM 285 O ASP A 267 38.114 8.491 -1.932 1.00 0.00 O ATOM 286 CB ASP A 267 41.190 9.241 -1.581 1.00 0.00 C ATOM 287 CG ASP A 267 41.482 10.738 -1.632 1.00 0.00 C ATOM 288 OD1 ASP A 267 42.171 11.218 -0.746 1.00 0.00 O ATOM 289 OD2 ASP A 267 41.011 11.382 -2.554 1.00 0.00 O ATOM 0 H ASP A 267 41.425 7.804 0.489 1.00 0.00 H new ATOM 0 HA ASP A 267 39.564 9.903 -0.334 1.00 0.00 H new ATOM 0 HB2 ASP A 267 42.085 8.697 -1.278 1.00 0.00 H new ATOM 0 HB3 ASP A 267 40.919 8.881 -2.573 1.00 0.00 H new ATOM 294 N ALA A 268 39.194 6.738 -1.024 1.00 0.00 N ATOM 295 CA ALA A 268 38.278 5.755 -1.592 1.00 0.00 C ATOM 296 C ALA A 268 36.918 5.829 -0.906 1.00 0.00 C ATOM 297 O ALA A 268 35.879 5.863 -1.568 1.00 0.00 O ATOM 298 CB ALA A 268 38.857 4.348 -1.428 1.00 0.00 C ATOM 0 H ALA A 268 39.946 6.343 -0.460 1.00 0.00 H new ATOM 0 HA ALA A 268 38.150 5.976 -2.652 1.00 0.00 H new ATOM 0 HB1 ALA A 268 38.168 3.619 -1.854 1.00 0.00 H new ATOM 0 HB2 ALA A 268 39.815 4.286 -1.944 1.00 0.00 H new ATOM 0 HB3 ALA A 268 39.001 4.135 -0.369 1.00 0.00 H new ATOM 304 N VAL A 269 36.931 5.853 0.421 1.00 0.00 N ATOM 305 CA VAL A 269 35.693 5.922 1.188 1.00 0.00 C ATOM 306 C VAL A 269 34.802 7.049 0.674 1.00 0.00 C ATOM 307 O VAL A 269 33.627 7.135 1.029 1.00 0.00 O ATOM 308 CB VAL A 269 36.007 6.154 2.667 1.00 0.00 C ATOM 309 CG1 VAL A 269 36.714 7.500 2.834 1.00 0.00 C ATOM 310 CG2 VAL A 269 34.704 6.162 3.470 1.00 0.00 C ATOM 0 H VAL A 269 37.780 5.826 0.986 1.00 0.00 H new ATOM 0 HA VAL A 269 35.165 4.976 1.071 1.00 0.00 H new ATOM 0 HB VAL A 269 36.654 5.355 3.030 1.00 0.00 H new ATOM 0 HG11 VAL A 269 36.938 7.665 3.888 1.00 0.00 H new ATOM 0 HG12 VAL A 269 37.642 7.497 2.262 1.00 0.00 H new ATOM 0 HG13 VAL A 269 36.067 8.298 2.471 1.00 0.00 H new ATOM 0 HG21 VAL A 269 34.927 6.327 4.524 1.00 0.00 H new ATOM 0 HG22 VAL A 269 34.057 6.961 3.106 1.00 0.00 H new ATOM 0 HG23 VAL A 269 34.198 5.204 3.352 1.00 0.00 H new ATOM 320 N THR A 270 35.370 7.912 -0.162 1.00 0.00 N ATOM 321 CA THR A 270 34.616 9.031 -0.716 1.00 0.00 C ATOM 322 C THR A 270 33.963 8.640 -2.039 1.00 0.00 C ATOM 323 O THR A 270 33.281 9.450 -2.666 1.00 0.00 O ATOM 324 CB THR A 270 35.544 10.227 -0.937 1.00 0.00 C ATOM 325 OG1 THR A 270 36.311 10.018 -2.114 1.00 0.00 O ATOM 326 CG2 THR A 270 36.478 10.379 0.264 1.00 0.00 C ATOM 0 H THR A 270 36.341 7.859 -0.469 1.00 0.00 H new ATOM 0 HA THR A 270 33.834 9.302 -0.006 1.00 0.00 H new ATOM 0 HB THR A 270 34.949 11.134 -1.048 1.00 0.00 H new ATOM 0 HG1 THR A 270 37.226 9.769 -1.868 1.00 0.00 H new ATOM 0 HG21 THR A 270 37.139 11.231 0.106 1.00 0.00 H new ATOM 0 HG22 THR A 270 35.888 10.540 1.166 1.00 0.00 H new ATOM 0 HG23 THR A 270 37.074 9.474 0.378 1.00 0.00 H new ATOM 334 N VAL A 271 34.176 7.397 -2.456 1.00 0.00 N ATOM 335 CA VAL A 271 33.601 6.918 -3.708 1.00 0.00 C ATOM 336 C VAL A 271 33.204 5.450 -3.593 1.00 0.00 C ATOM 337 O VAL A 271 32.025 5.106 -3.679 1.00 0.00 O ATOM 338 CB VAL A 271 34.609 7.086 -4.845 1.00 0.00 C ATOM 339 CG1 VAL A 271 33.910 6.859 -6.187 1.00 0.00 C ATOM 340 CG2 VAL A 271 35.187 8.503 -4.807 1.00 0.00 C ATOM 0 H VAL A 271 34.736 6.709 -1.952 1.00 0.00 H new ATOM 0 HA VAL A 271 32.709 7.507 -3.922 1.00 0.00 H new ATOM 0 HB VAL A 271 35.413 6.360 -4.727 1.00 0.00 H new ATOM 0 HG11 VAL A 271 34.630 6.979 -6.997 1.00 0.00 H new ATOM 0 HG12 VAL A 271 33.496 5.851 -6.216 1.00 0.00 H new ATOM 0 HG13 VAL A 271 33.106 7.585 -6.306 1.00 0.00 H new ATOM 0 HG21 VAL A 271 35.906 8.624 -5.617 1.00 0.00 H new ATOM 0 HG22 VAL A 271 34.381 9.228 -4.925 1.00 0.00 H new ATOM 0 HG23 VAL A 271 35.686 8.667 -3.852 1.00 0.00 H new ATOM 350 N VAL A 272 34.196 4.589 -3.403 1.00 0.00 N ATOM 351 CA VAL A 272 33.943 3.159 -3.281 1.00 0.00 C ATOM 352 C VAL A 272 32.863 2.884 -2.237 1.00 0.00 C ATOM 353 O VAL A 272 32.398 1.753 -2.095 1.00 0.00 O ATOM 354 CB VAL A 272 35.229 2.434 -2.884 1.00 0.00 C ATOM 355 CG1 VAL A 272 35.413 2.515 -1.367 1.00 0.00 C ATOM 356 CG2 VAL A 272 35.141 0.967 -3.309 1.00 0.00 C ATOM 0 H VAL A 272 35.178 4.854 -3.330 1.00 0.00 H new ATOM 0 HA VAL A 272 33.597 2.792 -4.247 1.00 0.00 H new ATOM 0 HB VAL A 272 36.078 2.905 -3.379 1.00 0.00 H new ATOM 0 HG11 VAL A 272 36.330 1.998 -1.084 1.00 0.00 H new ATOM 0 HG12 VAL A 272 35.477 3.560 -1.064 1.00 0.00 H new ATOM 0 HG13 VAL A 272 34.563 2.045 -0.872 1.00 0.00 H new ATOM 0 HG21 VAL A 272 36.058 0.450 -3.026 1.00 0.00 H new ATOM 0 HG22 VAL A 272 34.292 0.495 -2.815 1.00 0.00 H new ATOM 0 HG23 VAL A 272 35.011 0.908 -4.390 1.00 0.00 H new ATOM 366 N LEU A 273 32.475 3.922 -1.502 1.00 0.00 N ATOM 367 CA LEU A 273 31.459 3.772 -0.466 1.00 0.00 C ATOM 368 C LEU A 273 30.070 4.137 -0.992 1.00 0.00 C ATOM 369 O LEU A 273 29.192 3.280 -1.091 1.00 0.00 O ATOM 370 CB LEU A 273 31.806 4.667 0.732 1.00 0.00 C ATOM 371 CG LEU A 273 31.498 3.952 2.058 1.00 0.00 C ATOM 372 CD1 LEU A 273 30.041 3.482 2.076 1.00 0.00 C ATOM 373 CD2 LEU A 273 32.428 2.744 2.235 1.00 0.00 C ATOM 0 H LEU A 273 32.845 4.867 -1.603 1.00 0.00 H new ATOM 0 HA LEU A 273 31.443 2.727 -0.157 1.00 0.00 H new ATOM 0 HB2 LEU A 273 32.862 4.937 0.696 1.00 0.00 H new ATOM 0 HB3 LEU A 273 31.238 5.595 0.674 1.00 0.00 H new ATOM 0 HG LEU A 273 31.660 4.653 2.877 1.00 0.00 H new ATOM 0 HD11 LEU A 273 29.833 2.977 3.019 1.00 0.00 H new ATOM 0 HD12 LEU A 273 29.380 4.342 1.972 1.00 0.00 H new ATOM 0 HD13 LEU A 273 29.871 2.792 1.250 1.00 0.00 H new ATOM 0 HD21 LEU A 273 32.201 2.245 3.177 1.00 0.00 H new ATOM 0 HD22 LEU A 273 32.280 2.047 1.410 1.00 0.00 H new ATOM 0 HD23 LEU A 273 33.465 3.081 2.243 1.00 0.00 H new ATOM 385 N TYR A 274 29.870 5.415 -1.302 1.00 0.00 N ATOM 386 CA TYR A 274 28.574 5.881 -1.786 1.00 0.00 C ATOM 387 C TYR A 274 28.368 5.545 -3.266 1.00 0.00 C ATOM 388 O TYR A 274 27.635 4.613 -3.597 1.00 0.00 O ATOM 389 CB TYR A 274 28.452 7.394 -1.564 1.00 0.00 C ATOM 390 CG TYR A 274 29.243 7.785 -0.339 1.00 0.00 C ATOM 391 CD1 TYR A 274 29.094 7.062 0.851 1.00 0.00 C ATOM 392 CD2 TYR A 274 30.129 8.869 -0.393 1.00 0.00 C ATOM 393 CE1 TYR A 274 29.830 7.423 1.986 1.00 0.00 C ATOM 394 CE2 TYR A 274 30.864 9.229 0.742 1.00 0.00 C ATOM 395 CZ TYR A 274 30.714 8.506 1.932 1.00 0.00 C ATOM 396 OH TYR A 274 31.440 8.862 3.051 1.00 0.00 O ATOM 0 H TYR A 274 30.582 6.141 -1.228 1.00 0.00 H new ATOM 0 HA TYR A 274 27.798 5.365 -1.221 1.00 0.00 H new ATOM 0 HB2 TYR A 274 28.822 7.932 -2.437 1.00 0.00 H new ATOM 0 HB3 TYR A 274 27.405 7.671 -1.439 1.00 0.00 H new ATOM 0 HD1 TYR A 274 28.411 6.226 0.893 1.00 0.00 H new ATOM 0 HD2 TYR A 274 30.245 9.427 -1.311 1.00 0.00 H new ATOM 0 HE1 TYR A 274 29.715 6.865 2.904 1.00 0.00 H new ATOM 0 HE2 TYR A 274 31.547 10.065 0.700 1.00 0.00 H new ATOM 0 HH TYR A 274 32.006 9.634 2.842 1.00 0.00 H new ATOM 406 N LYS A 275 29.005 6.309 -4.148 1.00 0.00 N ATOM 407 CA LYS A 275 28.864 6.080 -5.586 1.00 0.00 C ATOM 408 C LYS A 275 28.886 4.586 -5.897 1.00 0.00 C ATOM 409 O LYS A 275 28.120 4.108 -6.733 1.00 0.00 O ATOM 410 CB LYS A 275 29.990 6.778 -6.362 1.00 0.00 C ATOM 411 CG LYS A 275 30.269 8.178 -5.787 1.00 0.00 C ATOM 412 CD LYS A 275 28.996 9.038 -5.795 1.00 0.00 C ATOM 413 CE LYS A 275 28.425 9.128 -7.215 1.00 0.00 C ATOM 414 NZ LYS A 275 29.540 9.217 -8.200 1.00 0.00 N ATOM 0 H LYS A 275 29.618 7.085 -3.898 1.00 0.00 H new ATOM 0 HA LYS A 275 27.906 6.497 -5.897 1.00 0.00 H new ATOM 0 HB2 LYS A 275 30.897 6.175 -6.316 1.00 0.00 H new ATOM 0 HB3 LYS A 275 29.715 6.861 -7.413 1.00 0.00 H new ATOM 0 HG2 LYS A 275 30.646 8.089 -4.768 1.00 0.00 H new ATOM 0 HG3 LYS A 275 31.047 8.668 -6.373 1.00 0.00 H new ATOM 0 HD2 LYS A 275 28.253 8.607 -5.124 1.00 0.00 H new ATOM 0 HD3 LYS A 275 29.221 10.037 -5.422 1.00 0.00 H new ATOM 0 HE2 LYS A 275 27.810 8.253 -7.426 1.00 0.00 H new ATOM 0 HE3 LYS A 275 27.779 10.001 -7.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 275 29.223 9.747 -9.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 275 30.348 9.707 -7.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 275 29.828 8.259 -8.486 1.00 0.00 H new ATOM 428 N LYS A 276 29.763 3.853 -5.220 1.00 0.00 N ATOM 429 CA LYS A 276 29.864 2.415 -5.438 1.00 0.00 C ATOM 430 C LYS A 276 30.537 1.741 -4.248 1.00 0.00 C ATOM 431 O LYS A 276 29.951 1.643 -3.171 1.00 0.00 O ATOM 432 CB LYS A 276 30.665 2.133 -6.711 1.00 0.00 C ATOM 433 CG LYS A 276 31.835 3.116 -6.812 1.00 0.00 C ATOM 434 CD LYS A 276 33.064 2.395 -7.369 1.00 0.00 C ATOM 435 CE LYS A 276 32.738 1.822 -8.750 1.00 0.00 C ATOM 436 NZ LYS A 276 32.586 0.343 -8.650 1.00 0.00 N ATOM 0 H LYS A 276 30.408 4.226 -4.523 1.00 0.00 H new ATOM 0 HA LYS A 276 28.858 2.011 -5.548 1.00 0.00 H new ATOM 0 HB2 LYS A 276 31.038 1.109 -6.698 1.00 0.00 H new ATOM 0 HB3 LYS A 276 30.021 2.227 -7.586 1.00 0.00 H new ATOM 0 HG2 LYS A 276 31.567 3.951 -7.459 1.00 0.00 H new ATOM 0 HG3 LYS A 276 32.059 3.532 -5.830 1.00 0.00 H new ATOM 0 HD2 LYS A 276 33.904 3.087 -7.440 1.00 0.00 H new ATOM 0 HD3 LYS A 276 33.366 1.595 -6.694 1.00 0.00 H new ATOM 0 HE2 LYS A 276 31.820 2.268 -9.133 1.00 0.00 H new ATOM 0 HE3 LYS A 276 33.531 2.070 -9.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 276 32.932 -0.101 -9.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 276 33.137 -0.009 -7.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 276 31.583 0.106 -8.514 1.00 0.00 H new HETATM 450 N NH2 A 277 31.746 1.273 -4.378 1.00 0.00 N TER 453 NH2 A 277