USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 488 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 8 GLN : amide:sc= 0.00278 X(o=0.0061,f=-0.29) USER MOD Set 1.2: A 70 THR OG1 : rot 180:sc= 0.00333 USER MOD Set 2.1: A 7 LYS NZ :NH3+ -112:sc= 0.187 (180deg=0) USER MOD Set 2.2: A 46 ASN : amide:sc= -0.232 K(o=-0.045,f=-2.5!) USER MOD Single : A 5 GLN : amide:sc= 0.345 K(o=0.35,f=-2.4!) USER MOD Single : A 6 GLN : amide:sc= -0.0444 K(o=-0.044,f=-0.64) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.17 K(o=-0.17,f=-1.6) USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= -0.121 (180deg=-0.458) USER MOD Single : A 17 LYS NZ :NH3+ 139:sc= -1.9! (180deg=-3.64!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -132:sc= -1.21! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0407) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.594 X(o=-0.59,f=-0.89) USER MOD Single : A 58 GLN : amide:sc= -0.0266 K(o=-0.027,f=-1.1) USER MOD Single : A 59 GLN : amide:sc= 0.699 K(o=0.7,f=-6.8!) USER MOD Single : A 60 TYR OH : rot 180:sc= -0.419 USER MOD Single : A 61 HIS : no HD1:sc= -0.0468 X(o=-0.047,f=-0.23) USER MOD Single : A 64 THR OG1 : rot 112:sc= 1.03 USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 72 SER OG : rot 35:sc= 0.528 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0.0115 USER MOD Single : A 83 SER OG : rot 140:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 3.399 -12.726 -3.906 1.00 0.00 N ATOM 64 CA GLN A 5 4.625 -12.004 -4.185 1.00 0.00 C ATOM 65 C GLN A 5 4.816 -10.892 -3.167 1.00 0.00 C ATOM 66 O GLN A 5 4.045 -9.934 -3.117 1.00 0.00 O ATOM 67 CB GLN A 5 4.587 -11.437 -5.606 1.00 0.00 C ATOM 68 CG GLN A 5 4.456 -12.515 -6.673 1.00 0.00 C ATOM 69 CD GLN A 5 4.317 -11.953 -8.073 1.00 0.00 C ATOM 70 OE1 GLN A 5 3.771 -10.867 -8.275 1.00 0.00 O ATOM 71 NE2 GLN A 5 4.801 -12.698 -9.053 1.00 0.00 N ATOM 0 HA GLN A 5 5.469 -12.689 -4.110 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.750 -10.744 -5.693 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.496 -10.863 -5.787 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.331 -13.164 -6.634 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.588 -13.135 -6.449 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.246 -13.591 -8.842 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.729 -12.379 -10.019 1.00 0.00 H new ATOM 80 N GLN A 6 5.834 -11.046 -2.335 1.00 0.00 N ATOM 81 CA GLN A 6 6.090 -10.103 -1.263 1.00 0.00 C ATOM 82 C GLN A 6 7.390 -9.350 -1.505 1.00 0.00 C ATOM 83 O GLN A 6 8.469 -9.945 -1.526 1.00 0.00 O ATOM 84 CB GLN A 6 6.163 -10.829 0.082 1.00 0.00 C ATOM 85 CG GLN A 6 4.879 -11.542 0.473 1.00 0.00 C ATOM 86 CD GLN A 6 4.987 -12.227 1.823 1.00 0.00 C ATOM 87 OE1 GLN A 6 6.067 -12.660 2.228 1.00 0.00 O ATOM 88 NE2 GLN A 6 3.872 -12.329 2.530 1.00 0.00 N ATOM 0 H GLN A 6 6.498 -11.819 -2.384 1.00 0.00 H new ATOM 0 HA GLN A 6 5.267 -9.389 -1.241 1.00 0.00 H new ATOM 0 HB2 GLN A 6 6.974 -11.557 0.046 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.416 -10.108 0.859 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.060 -10.823 0.498 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.631 -12.282 -0.288 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.997 -11.958 2.159 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.888 -12.779 3.445 1.00 0.00 H new ATOM 97 N LYS A 7 7.277 -8.048 -1.697 1.00 0.00 N ATOM 98 CA LYS A 7 8.441 -7.185 -1.795 1.00 0.00 C ATOM 99 C LYS A 7 8.186 -5.933 -0.976 1.00 0.00 C ATOM 100 O LYS A 7 7.042 -5.515 -0.831 1.00 0.00 O ATOM 101 CB LYS A 7 8.738 -6.814 -3.250 1.00 0.00 C ATOM 102 CG LYS A 7 10.125 -6.218 -3.444 1.00 0.00 C ATOM 103 CD LYS A 7 10.364 -5.795 -4.881 1.00 0.00 C ATOM 104 CE LYS A 7 11.834 -5.500 -5.133 1.00 0.00 C ATOM 105 NZ LYS A 7 12.095 -5.123 -6.547 1.00 0.00 N ATOM 0 H LYS A 7 6.385 -7.562 -1.789 1.00 0.00 H new ATOM 0 HA LYS A 7 9.311 -7.716 -1.410 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.641 -7.704 -3.872 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.991 -6.100 -3.596 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.245 -5.356 -2.787 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.878 -6.949 -3.151 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.028 -6.583 -5.555 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.770 -4.909 -5.105 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.159 -4.692 -4.477 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.428 -6.377 -4.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.653 -5.870 -7.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.191 -5.007 -7.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.624 -4.228 -6.576 1.00 0.00 H new ATOM 119 N GLN A 8 9.235 -5.344 -0.426 1.00 0.00 N ATOM 120 CA GLN A 8 9.070 -4.187 0.440 1.00 0.00 C ATOM 121 C GLN A 8 8.979 -2.899 -0.367 1.00 0.00 C ATOM 122 O GLN A 8 9.669 -2.728 -1.373 1.00 0.00 O ATOM 123 CB GLN A 8 10.208 -4.103 1.454 1.00 0.00 C ATOM 124 CG GLN A 8 10.281 -5.310 2.371 1.00 0.00 C ATOM 125 CD GLN A 8 11.197 -5.087 3.553 1.00 0.00 C ATOM 126 OE1 GLN A 8 12.174 -4.339 3.470 1.00 0.00 O ATOM 127 NE2 GLN A 8 10.886 -5.732 4.664 1.00 0.00 N ATOM 0 H GLN A 8 10.201 -5.643 -0.561 1.00 0.00 H new ATOM 0 HA GLN A 8 8.132 -4.311 0.981 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.154 -4.001 0.922 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.083 -3.204 2.057 1.00 0.00 H new ATOM 0 HG2 GLN A 8 9.280 -5.549 2.731 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.630 -6.173 1.803 1.00 0.00 H new ATOM 0 HE21 GLN A 8 10.068 -6.341 4.688 1.00 0.00 H new ATOM 0 HE22 GLN A 8 11.464 -5.621 5.497 1.00 0.00 H new ATOM 136 N VAL A 9 8.107 -2.007 0.080 1.00 0.00 N ATOM 137 CA VAL A 9 7.895 -0.730 -0.585 1.00 0.00 C ATOM 138 C VAL A 9 7.778 0.394 0.438 1.00 0.00 C ATOM 139 O VAL A 9 7.740 0.148 1.647 1.00 0.00 O ATOM 140 CB VAL A 9 6.618 -0.738 -1.457 1.00 0.00 C ATOM 141 CG1 VAL A 9 6.784 -1.650 -2.662 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.410 -1.158 -0.633 1.00 0.00 C ATOM 0 H VAL A 9 7.530 -2.147 0.909 1.00 0.00 H new ATOM 0 HA VAL A 9 8.759 -0.564 -1.229 1.00 0.00 H new ATOM 0 HB VAL A 9 6.454 0.276 -1.821 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.871 -1.636 -3.257 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.619 -1.301 -3.270 1.00 0.00 H new ATOM 0 HG13 VAL A 9 6.981 -2.667 -2.324 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.521 -1.158 -1.264 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.572 -2.160 -0.235 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.270 -0.458 0.191 1.00 0.00 H new ATOM 152 N VAL A 10 7.736 1.621 -0.055 1.00 0.00 N ATOM 153 CA VAL A 10 7.530 2.783 0.793 1.00 0.00 C ATOM 154 C VAL A 10 6.133 3.346 0.578 1.00 0.00 C ATOM 155 O VAL A 10 5.780 3.734 -0.536 1.00 0.00 O ATOM 156 CB VAL A 10 8.550 3.904 0.495 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.380 5.061 1.470 1.00 0.00 C ATOM 158 CG2 VAL A 10 9.972 3.374 0.536 1.00 0.00 C ATOM 0 H VAL A 10 7.843 1.838 -1.046 1.00 0.00 H new ATOM 0 HA VAL A 10 7.660 2.451 1.823 1.00 0.00 H new ATOM 0 HB VAL A 10 8.357 4.273 -0.512 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.108 5.839 1.242 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.373 5.469 1.379 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.537 4.705 2.488 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.669 4.185 0.323 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.180 2.967 1.526 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.089 2.589 -0.211 1.00 0.00 H new ATOM 168 N VAL A 11 5.335 3.369 1.635 1.00 0.00 N ATOM 169 CA VAL A 11 4.046 4.041 1.593 1.00 0.00 C ATOM 170 C VAL A 11 4.287 5.542 1.492 1.00 0.00 C ATOM 171 O VAL A 11 4.535 6.206 2.495 1.00 0.00 O ATOM 172 CB VAL A 11 3.201 3.732 2.843 1.00 0.00 C ATOM 173 CG1 VAL A 11 1.775 4.237 2.672 1.00 0.00 C ATOM 174 CG2 VAL A 11 3.218 2.240 3.137 1.00 0.00 C ATOM 0 H VAL A 11 5.557 2.931 2.529 1.00 0.00 H new ATOM 0 HA VAL A 11 3.491 3.680 0.727 1.00 0.00 H new ATOM 0 HB VAL A 11 3.640 4.254 3.693 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.198 4.007 3.568 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.787 5.316 2.515 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.317 3.750 1.811 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.617 2.037 4.023 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.806 1.697 2.286 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.244 1.915 3.312 1.00 0.00 H new ATOM 184 N SER A 12 4.243 6.058 0.275 1.00 0.00 N ATOM 185 CA SER A 12 4.705 7.408 0.005 1.00 0.00 C ATOM 186 C SER A 12 3.671 8.453 0.407 1.00 0.00 C ATOM 187 O SER A 12 4.001 9.426 1.089 1.00 0.00 O ATOM 188 CB SER A 12 5.063 7.553 -1.477 1.00 0.00 C ATOM 189 OG SER A 12 5.722 8.784 -1.730 1.00 0.00 O ATOM 0 H SER A 12 3.891 5.561 -0.543 1.00 0.00 H new ATOM 0 HA SER A 12 5.595 7.582 0.609 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.704 6.726 -1.781 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.157 7.492 -2.080 1.00 0.00 H new ATOM 0 HG SER A 12 5.940 8.849 -2.683 1.00 0.00 H new ATOM 195 N ASN A 13 2.426 8.259 -0.004 1.00 0.00 N ATOM 196 CA ASN A 13 1.390 9.249 0.253 1.00 0.00 C ATOM 197 C ASN A 13 0.007 8.656 0.032 1.00 0.00 C ATOM 198 O ASN A 13 -0.160 7.727 -0.761 1.00 0.00 O ATOM 199 CB ASN A 13 1.582 10.461 -0.670 1.00 0.00 C ATOM 200 CG ASN A 13 0.609 11.591 -0.382 1.00 0.00 C ATOM 201 OD1 ASN A 13 0.192 11.797 0.758 1.00 0.00 O ATOM 202 ND2 ASN A 13 0.239 12.329 -1.417 1.00 0.00 N ATOM 0 H ASN A 13 2.110 7.433 -0.512 1.00 0.00 H new ATOM 0 HA ASN A 13 1.472 9.565 1.293 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.601 10.832 -0.565 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.464 10.143 -1.706 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.415 13.101 -1.285 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.608 12.126 -2.346 1.00 0.00 H new ATOM 209 N LYS A 14 -0.974 9.190 0.743 1.00 0.00 N ATOM 210 CA LYS A 14 -2.362 8.824 0.531 1.00 0.00 C ATOM 211 C LYS A 14 -2.957 9.723 -0.542 1.00 0.00 C ATOM 212 O LYS A 14 -2.526 10.864 -0.715 1.00 0.00 O ATOM 213 CB LYS A 14 -3.173 8.961 1.822 1.00 0.00 C ATOM 214 CG LYS A 14 -3.190 10.377 2.374 1.00 0.00 C ATOM 215 CD LYS A 14 -4.324 10.577 3.364 1.00 0.00 C ATOM 216 CE LYS A 14 -4.351 12.000 3.897 1.00 0.00 C ATOM 217 NZ LYS A 14 -4.391 13.013 2.808 1.00 0.00 N ATOM 0 H LYS A 14 -0.830 9.884 1.477 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.402 7.782 0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.197 8.639 1.635 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.760 8.290 2.575 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.239 10.590 2.862 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.293 11.087 1.553 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.275 10.350 2.881 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.212 9.878 4.193 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.222 12.128 4.540 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.470 12.170 4.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.645 13.940 3.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.456 13.074 2.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.100 12.734 2.100 1.00 0.00 H new ATOM 231 N ARG A 15 -3.933 9.214 -1.267 1.00 0.00 N ATOM 232 CA ARG A 15 -4.573 9.981 -2.319 1.00 0.00 C ATOM 233 C ARG A 15 -6.074 9.754 -2.308 1.00 0.00 C ATOM 234 O ARG A 15 -6.571 8.859 -1.626 1.00 0.00 O ATOM 235 CB ARG A 15 -4.019 9.591 -3.694 1.00 0.00 C ATOM 236 CG ARG A 15 -2.516 9.757 -3.838 1.00 0.00 C ATOM 237 CD ARG A 15 -2.052 9.364 -5.229 1.00 0.00 C ATOM 238 NE ARG A 15 -0.600 9.444 -5.371 1.00 0.00 N ATOM 239 CZ ARG A 15 0.038 9.419 -6.540 1.00 0.00 C ATOM 240 NH1 ARG A 15 -0.646 9.352 -7.677 1.00 0.00 N ATOM 241 NH2 ARG A 15 1.360 9.461 -6.572 1.00 0.00 N ATOM 0 H ARG A 15 -4.301 8.270 -1.147 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.363 11.034 -2.133 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.278 8.551 -3.894 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.513 10.195 -4.455 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.241 10.793 -3.639 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.007 9.144 -3.095 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.381 8.348 -5.446 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.524 10.015 -5.965 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.040 9.524 -4.522 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.665 9.319 -7.658 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.152 9.333 -8.569 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.890 9.512 -5.702 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.849 9.442 -7.467 1.00 0.00 H new ATOM 255 N GLU A 16 -6.779 10.580 -3.058 1.00 0.00 N ATOM 256 CA GLU A 16 -8.198 10.393 -3.298 1.00 0.00 C ATOM 257 C GLU A 16 -8.511 10.794 -4.731 1.00 0.00 C ATOM 258 O GLU A 16 -8.667 11.978 -5.034 1.00 0.00 O ATOM 259 CB GLU A 16 -9.042 11.221 -2.319 1.00 0.00 C ATOM 260 CG GLU A 16 -10.544 11.092 -2.542 1.00 0.00 C ATOM 261 CD GLU A 16 -11.349 12.048 -1.683 1.00 0.00 C ATOM 262 OE1 GLU A 16 -11.101 13.273 -1.763 1.00 0.00 O ATOM 263 OE2 GLU A 16 -12.235 11.587 -0.935 1.00 0.00 O ATOM 0 H GLU A 16 -6.384 11.400 -3.518 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.448 9.344 -3.141 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.807 10.912 -1.300 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.760 12.270 -2.407 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.768 11.278 -3.592 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.852 10.069 -2.326 1.00 0.00 H new ATOM 270 N LYS A 17 -8.527 9.823 -5.625 1.00 0.00 N ATOM 271 CA LYS A 17 -8.889 10.075 -7.007 1.00 0.00 C ATOM 272 C LYS A 17 -10.242 9.447 -7.310 1.00 0.00 C ATOM 273 O LYS A 17 -10.321 8.279 -7.694 1.00 0.00 O ATOM 274 CB LYS A 17 -7.829 9.516 -7.964 1.00 0.00 C ATOM 275 CG LYS A 17 -6.415 10.036 -7.717 1.00 0.00 C ATOM 276 CD LYS A 17 -6.138 11.381 -8.392 1.00 0.00 C ATOM 277 CE LYS A 17 -6.888 12.537 -7.744 1.00 0.00 C ATOM 278 NZ LYS A 17 -8.189 12.814 -8.410 1.00 0.00 N ATOM 0 H LYS A 17 -8.293 8.852 -5.419 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.948 11.153 -7.154 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.822 8.429 -7.883 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.118 9.758 -8.987 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.255 10.136 -6.644 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.697 9.301 -8.079 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.068 11.585 -8.358 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.417 11.318 -9.444 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.063 12.309 -6.692 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.268 13.433 -7.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.911 13.017 -7.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.088 13.635 -9.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.478 11.984 -8.966 1.00 0.00 H new ATOM 580 N ARG A 37 -13.102 6.062 1.471 1.00 0.00 N ATOM 581 CA ARG A 37 -12.242 5.033 0.918 1.00 0.00 C ATOM 582 C ARG A 37 -11.131 5.684 0.113 1.00 0.00 C ATOM 583 O ARG A 37 -11.306 6.004 -1.062 1.00 0.00 O ATOM 584 CB ARG A 37 -13.041 4.066 0.042 1.00 0.00 C ATOM 585 CG ARG A 37 -14.128 3.327 0.800 1.00 0.00 C ATOM 586 CD ARG A 37 -14.869 2.351 -0.095 1.00 0.00 C ATOM 587 NE ARG A 37 -15.904 1.620 0.633 1.00 0.00 N ATOM 588 CZ ARG A 37 -16.159 0.325 0.462 1.00 0.00 C ATOM 589 NH1 ARG A 37 -15.469 -0.378 -0.428 1.00 0.00 N ATOM 590 NH2 ARG A 37 -17.102 -0.267 1.184 1.00 0.00 N ATOM 0 HA ARG A 37 -11.807 4.459 1.736 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -13.494 4.621 -0.780 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -12.359 3.340 -0.401 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.686 2.789 1.639 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.833 4.045 1.218 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -15.323 2.893 -0.925 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -14.160 1.644 -0.526 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.465 2.133 1.313 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.742 0.074 -0.982 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -15.666 -1.370 -0.558 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.632 0.270 1.870 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.297 -1.260 1.053 1.00 0.00 H new ATOM 604 N TYR A 38 -10.004 5.904 0.766 1.00 0.00 N ATOM 605 CA TYR A 38 -8.891 6.607 0.153 1.00 0.00 C ATOM 606 C TYR A 38 -8.026 5.648 -0.653 1.00 0.00 C ATOM 607 O TYR A 38 -8.371 4.482 -0.836 1.00 0.00 O ATOM 608 CB TYR A 38 -8.042 7.297 1.226 1.00 0.00 C ATOM 609 CG TYR A 38 -8.815 8.266 2.093 1.00 0.00 C ATOM 610 CD1 TYR A 38 -9.246 9.488 1.590 1.00 0.00 C ATOM 611 CD2 TYR A 38 -9.111 7.959 3.414 1.00 0.00 C ATOM 612 CE1 TYR A 38 -9.950 10.375 2.381 1.00 0.00 C ATOM 613 CE2 TYR A 38 -9.813 8.841 4.212 1.00 0.00 C ATOM 614 CZ TYR A 38 -10.230 10.048 3.693 1.00 0.00 C ATOM 615 OH TYR A 38 -10.927 10.932 4.486 1.00 0.00 O ATOM 0 H TYR A 38 -9.835 5.604 1.726 1.00 0.00 H new ATOM 0 HA TYR A 38 -9.296 7.362 -0.521 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -7.591 6.536 1.863 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -7.225 7.831 0.741 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.027 9.748 0.565 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -8.787 7.014 3.825 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.280 11.320 1.975 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -10.034 8.586 5.238 1.00 0.00 H new ATOM 0 HH TYR A 38 -11.041 10.549 5.381 1.00 0.00 H new ATOM 625 N GLU A 39 -6.910 6.148 -1.141 1.00 0.00 N ATOM 626 CA GLU A 39 -5.975 5.350 -1.911 1.00 0.00 C ATOM 627 C GLU A 39 -4.566 5.582 -1.384 1.00 0.00 C ATOM 628 O GLU A 39 -4.280 6.636 -0.824 1.00 0.00 O ATOM 629 CB GLU A 39 -6.071 5.719 -3.396 1.00 0.00 C ATOM 630 CG GLU A 39 -7.471 5.553 -3.969 1.00 0.00 C ATOM 631 CD GLU A 39 -7.604 6.083 -5.381 1.00 0.00 C ATOM 632 OE1 GLU A 39 -7.526 7.314 -5.563 1.00 0.00 O ATOM 633 OE2 GLU A 39 -7.818 5.272 -6.309 1.00 0.00 O ATOM 0 H GLU A 39 -6.624 7.119 -1.016 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.220 4.293 -1.808 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.753 6.753 -3.527 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.378 5.098 -3.963 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.738 4.496 -3.958 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.184 6.069 -3.325 1.00 0.00 H new ATOM 640 N ALA A 40 -3.697 4.601 -1.536 1.00 0.00 N ATOM 641 CA ALA A 40 -2.334 4.714 -1.047 1.00 0.00 C ATOM 642 C ALA A 40 -1.335 4.489 -2.171 1.00 0.00 C ATOM 643 O ALA A 40 -1.468 3.545 -2.950 1.00 0.00 O ATOM 644 CB ALA A 40 -2.090 3.729 0.085 1.00 0.00 C ATOM 0 H ALA A 40 -3.910 3.715 -1.995 1.00 0.00 H new ATOM 0 HA ALA A 40 -2.194 5.725 -0.664 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.064 3.828 0.439 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.778 3.938 0.904 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.253 2.713 -0.275 1.00 0.00 H new ATOM 650 N SER A 41 -0.349 5.368 -2.257 1.00 0.00 N ATOM 651 CA SER A 41 0.685 5.260 -3.269 1.00 0.00 C ATOM 652 C SER A 41 1.915 4.565 -2.689 1.00 0.00 C ATOM 653 O SER A 41 2.532 5.060 -1.740 1.00 0.00 O ATOM 654 CB SER A 41 1.056 6.652 -3.791 1.00 0.00 C ATOM 655 OG SER A 41 1.872 6.570 -4.944 1.00 0.00 O ATOM 0 H SER A 41 -0.245 6.168 -1.633 1.00 0.00 H new ATOM 0 HA SER A 41 0.307 4.664 -4.100 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.148 7.209 -4.025 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.579 7.207 -3.012 1.00 0.00 H new ATOM 0 HG SER A 41 2.638 7.174 -4.847 1.00 0.00 H new ATOM 661 N PHE A 42 2.255 3.416 -3.252 1.00 0.00 N ATOM 662 CA PHE A 42 3.407 2.653 -2.798 1.00 0.00 C ATOM 663 C PHE A 42 4.573 2.837 -3.758 1.00 0.00 C ATOM 664 O PHE A 42 4.488 2.477 -4.935 1.00 0.00 O ATOM 665 CB PHE A 42 3.056 1.167 -2.681 1.00 0.00 C ATOM 666 CG PHE A 42 1.965 0.876 -1.687 1.00 0.00 C ATOM 667 CD1 PHE A 42 2.260 0.713 -0.344 1.00 0.00 C ATOM 668 CD2 PHE A 42 0.646 0.765 -2.098 1.00 0.00 C ATOM 669 CE1 PHE A 42 1.262 0.443 0.571 1.00 0.00 C ATOM 670 CE2 PHE A 42 -0.357 0.494 -1.187 1.00 0.00 C ATOM 671 CZ PHE A 42 -0.049 0.334 0.150 1.00 0.00 C ATOM 0 H PHE A 42 1.747 2.990 -4.027 1.00 0.00 H new ATOM 0 HA PHE A 42 3.696 3.022 -1.814 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.750 0.798 -3.660 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.951 0.613 -2.396 1.00 0.00 H new ATOM 0 HD1 PHE A 42 3.283 0.798 -0.008 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.399 0.892 -3.142 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.506 0.317 1.615 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.381 0.407 -1.520 1.00 0.00 H new ATOM 0 HZ PHE A 42 -0.831 0.124 0.864 1.00 0.00 H new ATOM 681 N LYS A 43 5.655 3.403 -3.250 1.00 0.00 N ATOM 682 CA LYS A 43 6.834 3.670 -4.053 1.00 0.00 C ATOM 683 C LYS A 43 7.874 2.574 -3.844 1.00 0.00 C ATOM 684 O LYS A 43 8.259 2.283 -2.709 1.00 0.00 O ATOM 685 CB LYS A 43 7.418 5.040 -3.690 1.00 0.00 C ATOM 686 CG LYS A 43 8.628 5.431 -4.521 1.00 0.00 C ATOM 687 CD LYS A 43 9.064 6.861 -4.242 1.00 0.00 C ATOM 688 CE LYS A 43 10.227 7.269 -5.135 1.00 0.00 C ATOM 689 NZ LYS A 43 10.608 8.691 -4.938 1.00 0.00 N ATOM 0 H LYS A 43 5.740 3.689 -2.274 1.00 0.00 H new ATOM 0 HA LYS A 43 6.550 3.680 -5.105 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.645 5.798 -3.813 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.698 5.038 -2.637 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.452 4.751 -4.306 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.393 5.322 -5.580 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.224 7.537 -4.403 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.355 6.957 -3.196 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.086 6.631 -4.926 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.957 7.107 -6.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.403 8.927 -5.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.797 9.302 -5.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.891 8.841 -3.948 1.00 0.00 H new ATOM 703 N PRO A 44 8.326 1.938 -4.936 1.00 0.00 N ATOM 704 CA PRO A 44 9.325 0.867 -4.877 1.00 0.00 C ATOM 705 C PRO A 44 10.679 1.363 -4.378 1.00 0.00 C ATOM 706 O PRO A 44 11.137 2.444 -4.758 1.00 0.00 O ATOM 707 CB PRO A 44 9.439 0.388 -6.330 1.00 0.00 C ATOM 708 CG PRO A 44 8.229 0.919 -7.017 1.00 0.00 C ATOM 709 CD PRO A 44 7.885 2.198 -6.314 1.00 0.00 C ATOM 0 HA PRO A 44 9.029 0.083 -4.180 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.351 0.761 -6.796 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.476 -0.700 -6.383 1.00 0.00 H new ATOM 0 HG2 PRO A 44 8.426 1.095 -8.074 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.404 0.208 -6.961 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.403 3.052 -6.751 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.818 2.413 -6.364 1.00 0.00 H new ATOM 717 N LEU A 45 11.314 0.559 -3.534 1.00 0.00 N ATOM 718 CA LEU A 45 12.614 0.896 -2.957 1.00 0.00 C ATOM 719 C LEU A 45 13.686 1.016 -4.033 1.00 0.00 C ATOM 720 O LEU A 45 14.591 1.846 -3.942 1.00 0.00 O ATOM 721 CB LEU A 45 13.031 -0.182 -1.957 1.00 0.00 C ATOM 722 CG LEU A 45 12.108 -0.347 -0.752 1.00 0.00 C ATOM 723 CD1 LEU A 45 12.451 -1.618 0.005 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.215 0.860 0.163 1.00 0.00 C ATOM 0 H LEU A 45 10.946 -0.342 -3.230 1.00 0.00 H new ATOM 0 HA LEU A 45 12.516 1.859 -2.455 1.00 0.00 H new ATOM 0 HB2 LEU A 45 13.092 -1.136 -2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 45 14.034 0.048 -1.597 1.00 0.00 H new ATOM 0 HG LEU A 45 11.080 -0.422 -1.108 1.00 0.00 H new ATOM 0 HD11 LEU A 45 11.785 -1.722 0.861 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.332 -2.478 -0.654 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.483 -1.567 0.352 1.00 0.00 H new ATOM 0 HD21 LEU A 45 11.552 0.729 1.018 1.00 0.00 H new ATOM 0 HD22 LEU A 45 13.242 0.961 0.513 1.00 0.00 H new ATOM 0 HD23 LEU A 45 11.928 1.758 -0.384 1.00 0.00 H new ATOM 736 N ASN A 46 13.569 0.189 -5.059 1.00 0.00 N ATOM 737 CA ASN A 46 14.607 0.078 -6.075 1.00 0.00 C ATOM 738 C ASN A 46 14.251 0.903 -7.297 1.00 0.00 C ATOM 739 O ASN A 46 14.755 0.662 -8.395 1.00 0.00 O ATOM 740 CB ASN A 46 14.791 -1.388 -6.478 1.00 0.00 C ATOM 741 CG ASN A 46 14.521 -2.340 -5.329 1.00 0.00 C ATOM 742 OD1 ASN A 46 13.392 -2.797 -5.147 1.00 0.00 O ATOM 743 ND2 ASN A 46 15.540 -2.634 -4.543 1.00 0.00 N ATOM 0 H ASN A 46 12.764 -0.418 -5.212 1.00 0.00 H new ATOM 0 HA ASN A 46 15.539 0.458 -5.657 1.00 0.00 H new ATOM 0 HB2 ASN A 46 14.121 -1.622 -7.305 1.00 0.00 H new ATOM 0 HB3 ASN A 46 15.808 -1.538 -6.840 1.00 0.00 H new ATOM 0 HD21 ASN A 46 15.408 -3.261 -3.750 1.00 0.00 H new ATOM 0 HD22 ASN A 46 16.460 -2.234 -4.729 1.00 0.00 H new ATOM 750 N GLY A 47 13.408 1.899 -7.092 1.00 0.00 N ATOM 751 CA GLY A 47 12.931 2.704 -8.196 1.00 0.00 C ATOM 752 C GLY A 47 11.797 2.023 -8.935 1.00 0.00 C ATOM 753 O GLY A 47 11.736 0.794 -8.997 1.00 0.00 O ATOM 0 H GLY A 47 13.043 2.167 -6.178 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.594 3.671 -7.823 1.00 0.00 H new ATOM 0 HA3 GLY A 47 13.752 2.898 -8.887 1.00 0.00 H new ATOM 757 N GLY A 48 10.893 2.811 -9.486 1.00 0.00 N ATOM 758 CA GLY A 48 9.775 2.245 -10.204 1.00 0.00 C ATOM 759 C GLY A 48 8.540 3.110 -10.119 1.00 0.00 C ATOM 760 O GLY A 48 8.586 4.225 -9.592 1.00 0.00 O ATOM 0 H GLY A 48 10.912 3.830 -9.450 1.00 0.00 H new ATOM 0 HA2 GLY A 48 10.049 2.110 -11.250 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.552 1.257 -9.803 1.00 0.00 H new ATOM 764 N LEU A 49 7.436 2.585 -10.621 1.00 0.00 N ATOM 765 CA LEU A 49 6.179 3.313 -10.651 1.00 0.00 C ATOM 766 C LEU A 49 5.471 3.226 -9.306 1.00 0.00 C ATOM 767 O LEU A 49 5.590 2.228 -8.594 1.00 0.00 O ATOM 768 CB LEU A 49 5.275 2.749 -11.747 1.00 0.00 C ATOM 769 CG LEU A 49 5.866 2.787 -13.157 1.00 0.00 C ATOM 770 CD1 LEU A 49 4.937 2.096 -14.140 1.00 0.00 C ATOM 771 CD2 LEU A 49 6.128 4.222 -13.584 1.00 0.00 C ATOM 0 H LEU A 49 7.385 1.647 -11.018 1.00 0.00 H new ATOM 0 HA LEU A 49 6.395 4.360 -10.862 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.031 1.716 -11.500 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.338 3.307 -11.747 1.00 0.00 H new ATOM 0 HG LEU A 49 6.816 2.253 -13.150 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.372 2.132 -15.139 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.799 1.057 -13.841 1.00 0.00 H new ATOM 0 HD13 LEU A 49 3.972 2.603 -14.146 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.548 4.231 -14.590 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.192 4.780 -13.577 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.832 4.685 -12.892 1.00 0.00 H new ATOM 783 N GLU A 50 4.736 4.272 -8.970 1.00 0.00 N ATOM 784 CA GLU A 50 3.994 4.311 -7.720 1.00 0.00 C ATOM 785 C GLU A 50 2.671 3.578 -7.869 1.00 0.00 C ATOM 786 O GLU A 50 1.779 4.009 -8.607 1.00 0.00 O ATOM 787 CB GLU A 50 3.757 5.757 -7.278 1.00 0.00 C ATOM 788 CG GLU A 50 5.010 6.461 -6.787 1.00 0.00 C ATOM 789 CD GLU A 50 4.744 7.890 -6.357 1.00 0.00 C ATOM 790 OE1 GLU A 50 4.251 8.103 -5.227 1.00 0.00 O ATOM 791 OE2 GLU A 50 5.039 8.816 -7.145 1.00 0.00 O ATOM 0 H GLU A 50 4.637 5.108 -9.546 1.00 0.00 H new ATOM 0 HA GLU A 50 4.585 3.811 -6.953 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.340 6.319 -8.114 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.011 5.767 -6.483 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.430 5.905 -5.949 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.759 6.457 -7.579 1.00 0.00 H new ATOM 798 N LYS A 51 2.554 2.456 -7.178 1.00 0.00 N ATOM 799 CA LYS A 51 1.350 1.650 -7.230 1.00 0.00 C ATOM 800 C LYS A 51 0.302 2.206 -6.278 1.00 0.00 C ATOM 801 O LYS A 51 0.484 2.196 -5.061 1.00 0.00 O ATOM 802 CB LYS A 51 1.659 0.192 -6.877 1.00 0.00 C ATOM 803 CG LYS A 51 2.446 -0.546 -7.946 1.00 0.00 C ATOM 804 CD LYS A 51 2.727 -1.983 -7.530 1.00 0.00 C ATOM 805 CE LYS A 51 3.339 -2.797 -8.662 1.00 0.00 C ATOM 806 NZ LYS A 51 4.628 -2.228 -9.131 1.00 0.00 N ATOM 0 H LYS A 51 3.284 2.083 -6.572 1.00 0.00 H new ATOM 0 HA LYS A 51 0.959 1.685 -8.247 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.220 0.166 -5.943 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.722 -0.335 -6.700 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.888 -0.538 -8.882 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.387 -0.028 -8.131 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.403 -1.987 -6.675 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.799 -2.454 -7.206 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.497 -3.822 -8.326 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.638 -2.840 -9.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.057 -2.868 -9.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.459 -1.300 -9.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.273 -2.116 -8.323 1.00 0.00 H new ATOM 820 N THR A 52 -0.784 2.712 -6.838 1.00 0.00 N ATOM 821 CA THR A 52 -1.854 3.284 -6.045 1.00 0.00 C ATOM 822 C THR A 52 -2.985 2.273 -5.853 1.00 0.00 C ATOM 823 O THR A 52 -3.647 1.876 -6.815 1.00 0.00 O ATOM 824 CB THR A 52 -2.405 4.560 -6.709 1.00 0.00 C ATOM 825 OG1 THR A 52 -1.320 5.444 -7.027 1.00 0.00 O ATOM 826 CG2 THR A 52 -3.389 5.274 -5.798 1.00 0.00 C ATOM 0 H THR A 52 -0.946 2.737 -7.845 1.00 0.00 H new ATOM 0 HA THR A 52 -1.443 3.544 -5.070 1.00 0.00 H new ATOM 0 HB THR A 52 -2.929 4.270 -7.620 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.672 6.254 -7.451 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.760 6.170 -6.295 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.225 4.611 -5.574 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.889 5.554 -4.871 1.00 0.00 H new ATOM 834 N PHE A 53 -3.181 1.842 -4.615 1.00 0.00 N ATOM 835 CA PHE A 53 -4.246 0.904 -4.285 1.00 0.00 C ATOM 836 C PHE A 53 -5.245 1.563 -3.343 1.00 0.00 C ATOM 837 O PHE A 53 -4.877 2.430 -2.556 1.00 0.00 O ATOM 838 CB PHE A 53 -3.671 -0.361 -3.644 1.00 0.00 C ATOM 839 CG PHE A 53 -2.717 -1.104 -4.535 1.00 0.00 C ATOM 840 CD1 PHE A 53 -3.160 -1.697 -5.705 1.00 0.00 C ATOM 841 CD2 PHE A 53 -1.377 -1.212 -4.201 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.287 -2.385 -6.525 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.499 -1.898 -5.016 1.00 0.00 C ATOM 844 CZ PHE A 53 -0.954 -2.485 -6.180 1.00 0.00 C ATOM 0 H PHE A 53 -2.613 2.129 -3.818 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.757 0.621 -5.205 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.158 -0.090 -2.721 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.491 -1.025 -3.370 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.202 -1.621 -5.980 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.015 -0.754 -3.292 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.646 -2.844 -7.434 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.543 -1.975 -4.743 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.268 -3.021 -6.819 1.00 0.00 H new ATOM 854 N ARG A 54 -6.501 1.150 -3.425 1.00 0.00 N ATOM 855 CA ARG A 54 -7.562 1.787 -2.652 1.00 0.00 C ATOM 856 C ARG A 54 -7.700 1.146 -1.272 1.00 0.00 C ATOM 857 O ARG A 54 -7.876 -0.068 -1.152 1.00 0.00 O ATOM 858 CB ARG A 54 -8.878 1.711 -3.425 1.00 0.00 C ATOM 859 CG ARG A 54 -9.986 2.576 -2.850 1.00 0.00 C ATOM 860 CD ARG A 54 -10.997 2.937 -3.922 1.00 0.00 C ATOM 861 NE ARG A 54 -10.352 3.612 -5.049 1.00 0.00 N ATOM 862 CZ ARG A 54 -10.734 3.496 -6.319 1.00 0.00 C ATOM 863 NH1 ARG A 54 -11.819 2.797 -6.637 1.00 0.00 N ATOM 864 NH2 ARG A 54 -10.032 4.095 -7.267 1.00 0.00 N ATOM 0 H ARG A 54 -6.812 0.379 -4.016 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.303 2.835 -2.499 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.698 2.009 -4.458 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.215 0.675 -3.447 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.484 2.046 -2.038 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -9.561 3.485 -2.424 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.498 2.034 -4.273 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -11.766 3.584 -3.498 1.00 0.00 H new ATOM 0 HE ARG A 54 -9.554 4.214 -4.847 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.366 2.344 -5.905 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -12.104 2.714 -7.613 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -9.205 4.640 -7.022 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -10.317 4.012 -8.243 1.00 0.00 H new ATOM 878 N LEU A 55 -7.635 1.978 -0.240 1.00 0.00 N ATOM 879 CA LEU A 55 -7.650 1.514 1.140 1.00 0.00 C ATOM 880 C LEU A 55 -8.654 2.304 1.974 1.00 0.00 C ATOM 881 O LEU A 55 -8.730 3.527 1.881 1.00 0.00 O ATOM 882 CB LEU A 55 -6.255 1.645 1.759 1.00 0.00 C ATOM 883 CG LEU A 55 -5.197 0.693 1.199 1.00 0.00 C ATOM 884 CD1 LEU A 55 -3.849 0.954 1.852 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.618 -0.754 1.411 1.00 0.00 C ATOM 0 H LEU A 55 -7.571 2.991 -0.337 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.949 0.466 1.137 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.909 2.669 1.619 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.336 1.480 2.833 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.103 0.873 0.128 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.107 0.268 1.442 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -3.542 1.981 1.654 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -3.930 0.800 2.928 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.854 -1.418 1.007 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.738 -0.946 2.477 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.564 -0.936 0.901 1.00 0.00 H new ATOM 897 N GLN A 56 -9.418 1.595 2.790 1.00 0.00 N ATOM 898 CA GLN A 56 -10.392 2.221 3.677 1.00 0.00 C ATOM 899 C GLN A 56 -9.698 2.749 4.930 1.00 0.00 C ATOM 900 O GLN A 56 -8.514 2.489 5.138 1.00 0.00 O ATOM 901 CB GLN A 56 -11.467 1.208 4.065 1.00 0.00 C ATOM 902 CG GLN A 56 -12.068 0.486 2.873 1.00 0.00 C ATOM 903 CD GLN A 56 -13.022 -0.615 3.276 1.00 0.00 C ATOM 904 OE1 GLN A 56 -12.895 -1.209 4.348 1.00 0.00 O ATOM 905 NE2 GLN A 56 -13.977 -0.903 2.414 1.00 0.00 N ATOM 0 H GLN A 56 -9.383 0.578 2.858 1.00 0.00 H new ATOM 0 HA GLN A 56 -10.860 3.056 3.155 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -11.036 0.474 4.746 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.261 1.721 4.609 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -12.595 1.205 2.246 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -11.266 0.063 2.268 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -14.046 -0.386 1.538 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -14.647 -1.643 2.624 1.00 0.00 H new ATOM 914 N ALA A 57 -10.435 3.467 5.770 1.00 0.00 N ATOM 915 CA ALA A 57 -9.867 4.051 6.986 1.00 0.00 C ATOM 916 C ALA A 57 -9.301 2.972 7.909 1.00 0.00 C ATOM 917 O ALA A 57 -8.182 3.097 8.419 1.00 0.00 O ATOM 918 CB ALA A 57 -10.914 4.879 7.715 1.00 0.00 C ATOM 0 H ALA A 57 -11.427 3.660 5.634 1.00 0.00 H new ATOM 0 HA ALA A 57 -9.045 4.704 6.692 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -10.476 5.307 8.617 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -11.261 5.682 7.064 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -11.756 4.243 7.987 1.00 0.00 H new ATOM 924 N GLN A 58 -10.075 1.911 8.115 1.00 0.00 N ATOM 925 CA GLN A 58 -9.649 0.791 8.952 1.00 0.00 C ATOM 926 C GLN A 58 -8.436 0.084 8.355 1.00 0.00 C ATOM 927 O GLN A 58 -7.571 -0.406 9.082 1.00 0.00 O ATOM 928 CB GLN A 58 -10.795 -0.207 9.127 1.00 0.00 C ATOM 929 CG GLN A 58 -11.930 0.308 9.997 1.00 0.00 C ATOM 930 CD GLN A 58 -13.155 -0.581 9.941 1.00 0.00 C ATOM 931 OE1 GLN A 58 -13.433 -1.212 8.922 1.00 0.00 O ATOM 932 NE2 GLN A 58 -13.891 -0.649 11.036 1.00 0.00 N ATOM 0 H GLN A 58 -11.006 1.802 7.712 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.368 1.192 9.926 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.191 -0.467 8.145 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -10.402 -1.124 9.565 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -11.587 0.383 11.029 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -12.201 1.314 9.677 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -13.628 -0.111 11.861 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -14.722 -1.240 11.056 1.00 0.00 H new ATOM 941 N GLN A 59 -8.368 0.049 7.032 1.00 0.00 N ATOM 942 CA GLN A 59 -7.278 -0.630 6.341 1.00 0.00 C ATOM 943 C GLN A 59 -6.023 0.235 6.344 1.00 0.00 C ATOM 944 O GLN A 59 -4.918 -0.258 6.555 1.00 0.00 O ATOM 945 CB GLN A 59 -7.683 -0.956 4.904 1.00 0.00 C ATOM 946 CG GLN A 59 -8.956 -1.781 4.800 1.00 0.00 C ATOM 947 CD GLN A 59 -9.388 -2.001 3.364 1.00 0.00 C ATOM 948 OE1 GLN A 59 -9.107 -1.181 2.489 1.00 0.00 O ATOM 949 NE2 GLN A 59 -10.092 -3.091 3.115 1.00 0.00 N ATOM 0 H GLN A 59 -9.054 0.482 6.414 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.064 -1.560 6.868 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.818 -0.025 4.354 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.870 -1.497 4.420 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -8.800 -2.746 5.281 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -9.756 -1.279 5.344 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -10.303 -3.745 3.869 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -10.424 -3.278 2.169 1.00 0.00 H new ATOM 958 N TYR A 60 -6.210 1.531 6.120 1.00 0.00 N ATOM 959 CA TYR A 60 -5.109 2.486 6.102 1.00 0.00 C ATOM 960 C TYR A 60 -4.367 2.493 7.435 1.00 0.00 C ATOM 961 O TYR A 60 -3.148 2.628 7.473 1.00 0.00 O ATOM 962 CB TYR A 60 -5.634 3.893 5.781 1.00 0.00 C ATOM 963 CG TYR A 60 -4.587 4.980 5.901 1.00 0.00 C ATOM 964 CD1 TYR A 60 -3.688 5.227 4.872 1.00 0.00 C ATOM 965 CD2 TYR A 60 -4.497 5.753 7.053 1.00 0.00 C ATOM 966 CE1 TYR A 60 -2.726 6.213 4.988 1.00 0.00 C ATOM 967 CE2 TYR A 60 -3.542 6.742 7.174 1.00 0.00 C ATOM 968 CZ TYR A 60 -2.659 6.967 6.140 1.00 0.00 C ATOM 969 OH TYR A 60 -1.697 7.943 6.267 1.00 0.00 O ATOM 0 H TYR A 60 -7.125 1.947 5.947 1.00 0.00 H new ATOM 0 HA TYR A 60 -4.408 2.181 5.325 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -6.035 3.898 4.767 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.462 4.123 6.452 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -3.741 4.640 3.967 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -5.185 5.577 7.866 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.031 6.391 4.181 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -3.487 7.336 8.074 1.00 0.00 H new ATOM 0 HH TYR A 60 -1.789 8.382 7.139 1.00 0.00 H new ATOM 979 N HIS A 61 -5.102 2.321 8.527 1.00 0.00 N ATOM 980 CA HIS A 61 -4.495 2.359 9.853 1.00 0.00 C ATOM 981 C HIS A 61 -3.896 1.014 10.251 1.00 0.00 C ATOM 982 O HIS A 61 -3.728 0.720 11.437 1.00 0.00 O ATOM 983 CB HIS A 61 -5.494 2.841 10.903 1.00 0.00 C ATOM 984 CG HIS A 61 -5.661 4.330 10.895 1.00 0.00 C ATOM 985 ND1 HIS A 61 -4.606 5.200 11.059 1.00 0.00 N ATOM 986 CD2 HIS A 61 -6.759 5.101 10.724 1.00 0.00 C ATOM 987 CE1 HIS A 61 -5.047 6.441 10.992 1.00 0.00 C ATOM 988 NE2 HIS A 61 -6.352 6.411 10.789 1.00 0.00 N ATOM 0 H HIS A 61 -6.108 2.156 8.523 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.675 3.076 9.805 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -6.460 2.369 10.724 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -5.161 2.521 11.890 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -7.768 4.751 10.566 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -4.443 7.331 11.087 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -6.958 7.226 10.696 1.00 0.00 H new ATOM 997 N ALA A 62 -3.570 0.204 9.257 1.00 0.00 N ATOM 998 CA ALA A 62 -2.779 -0.994 9.479 1.00 0.00 C ATOM 999 C ALA A 62 -1.325 -0.707 9.127 1.00 0.00 C ATOM 1000 O ALA A 62 -0.423 -1.481 9.447 1.00 0.00 O ATOM 1001 CB ALA A 62 -3.316 -2.153 8.653 1.00 0.00 C ATOM 0 H ALA A 62 -3.842 0.356 8.286 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.844 -1.279 10.529 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.709 -3.040 8.834 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.349 -2.355 8.938 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.275 -1.895 7.595 1.00 0.00 H new ATOM 1007 N LEU A 63 -1.111 0.434 8.479 1.00 0.00 N ATOM 1008 CA LEU A 63 0.215 0.848 8.047 1.00 0.00 C ATOM 1009 C LEU A 63 0.375 2.358 8.206 1.00 0.00 C ATOM 1010 O LEU A 63 -0.587 3.065 8.516 1.00 0.00 O ATOM 1011 CB LEU A 63 0.477 0.436 6.586 1.00 0.00 C ATOM 1012 CG LEU A 63 -0.499 0.992 5.538 1.00 0.00 C ATOM 1013 CD1 LEU A 63 0.122 0.925 4.155 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -1.808 0.215 5.541 1.00 0.00 C ATOM 0 H LEU A 63 -1.851 1.094 8.240 1.00 0.00 H new ATOM 0 HA LEU A 63 0.948 0.345 8.677 1.00 0.00 H new ATOM 0 HB2 LEU A 63 1.485 0.752 6.317 1.00 0.00 H new ATOM 0 HB3 LEU A 63 0.458 -0.652 6.528 1.00 0.00 H new ATOM 0 HG LEU A 63 -0.708 2.030 5.795 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.580 1.322 3.421 1.00 0.00 H new ATOM 0 HD12 LEU A 63 1.038 1.516 4.138 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.355 -0.111 3.911 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -2.479 0.630 4.790 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -1.610 -0.832 5.312 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -2.273 0.289 6.524 1.00 0.00 H new ATOM 1026 N THR A 64 1.591 2.847 8.014 1.00 0.00 N ATOM 1027 CA THR A 64 1.874 4.267 8.156 1.00 0.00 C ATOM 1028 C THR A 64 2.483 4.827 6.870 1.00 0.00 C ATOM 1029 O THR A 64 3.086 4.090 6.091 1.00 0.00 O ATOM 1030 CB THR A 64 2.855 4.510 9.322 1.00 0.00 C ATOM 1031 OG1 THR A 64 2.612 3.561 10.371 1.00 0.00 O ATOM 1032 CG2 THR A 64 2.711 5.921 9.873 1.00 0.00 C ATOM 0 H THR A 64 2.399 2.280 7.759 1.00 0.00 H new ATOM 0 HA THR A 64 0.932 4.775 8.361 1.00 0.00 H new ATOM 0 HB THR A 64 3.869 4.388 8.942 1.00 0.00 H new ATOM 0 HG1 THR A 64 3.369 2.941 10.433 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.414 6.065 10.693 1.00 0.00 H new ATOM 0 HG22 THR A 64 2.922 6.643 9.084 1.00 0.00 H new ATOM 0 HG23 THR A 64 1.694 6.068 10.237 1.00 0.00 H new ATOM 1040 N VAL A 65 2.315 6.121 6.636 1.00 0.00 N ATOM 1041 CA VAL A 65 3.028 6.782 5.553 1.00 0.00 C ATOM 1042 C VAL A 65 4.501 6.908 5.921 1.00 0.00 C ATOM 1043 O VAL A 65 4.848 7.497 6.944 1.00 0.00 O ATOM 1044 CB VAL A 65 2.437 8.173 5.228 1.00 0.00 C ATOM 1045 CG1 VAL A 65 3.355 8.959 4.303 1.00 0.00 C ATOM 1046 CG2 VAL A 65 1.064 8.022 4.597 1.00 0.00 C ATOM 0 H VAL A 65 1.698 6.728 7.175 1.00 0.00 H new ATOM 0 HA VAL A 65 2.919 6.171 4.657 1.00 0.00 H new ATOM 0 HB VAL A 65 2.344 8.727 6.162 1.00 0.00 H new ATOM 0 HG11 VAL A 65 2.912 9.933 4.093 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.324 9.097 4.783 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.487 8.411 3.370 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.657 9.008 4.372 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.148 7.445 3.676 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.400 7.505 5.290 1.00 0.00 H new ATOM 1056 N GLY A 66 5.358 6.329 5.096 1.00 0.00 N ATOM 1057 CA GLY A 66 6.771 6.269 5.410 1.00 0.00 C ATOM 1058 C GLY A 66 7.142 4.952 6.060 1.00 0.00 C ATOM 1059 O GLY A 66 8.317 4.671 6.305 1.00 0.00 O ATOM 0 H GLY A 66 5.099 5.897 4.209 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.353 6.402 4.498 1.00 0.00 H new ATOM 0 HA3 GLY A 66 7.031 7.091 6.077 1.00 0.00 H new ATOM 1063 N ASP A 67 6.132 4.134 6.331 1.00 0.00 N ATOM 1064 CA ASP A 67 6.347 2.839 6.958 1.00 0.00 C ATOM 1065 C ASP A 67 6.854 1.850 5.921 1.00 0.00 C ATOM 1066 O ASP A 67 6.070 1.227 5.206 1.00 0.00 O ATOM 1067 CB ASP A 67 5.051 2.316 7.584 1.00 0.00 C ATOM 1068 CG ASP A 67 5.271 1.596 8.901 1.00 0.00 C ATOM 1069 OD1 ASP A 67 5.705 0.428 8.890 1.00 0.00 O ATOM 1070 OD2 ASP A 67 4.983 2.200 9.960 1.00 0.00 O ATOM 0 H ASP A 67 5.156 4.346 6.126 1.00 0.00 H new ATOM 0 HA ASP A 67 7.088 2.953 7.749 1.00 0.00 H new ATOM 0 HB2 ASP A 67 4.369 3.151 7.744 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.565 1.637 6.883 1.00 0.00 H new ATOM 1075 N GLN A 68 8.169 1.772 5.791 1.00 0.00 N ATOM 1076 CA GLN A 68 8.785 0.811 4.890 1.00 0.00 C ATOM 1077 C GLN A 68 8.494 -0.604 5.370 1.00 0.00 C ATOM 1078 O GLN A 68 8.864 -0.978 6.485 1.00 0.00 O ATOM 1079 CB GLN A 68 10.296 1.034 4.815 1.00 0.00 C ATOM 1080 CG GLN A 68 10.690 2.393 4.263 1.00 0.00 C ATOM 1081 CD GLN A 68 12.193 2.573 4.201 1.00 0.00 C ATOM 1082 OE1 GLN A 68 12.931 2.010 5.011 1.00 0.00 O ATOM 1083 NE2 GLN A 68 12.660 3.362 3.249 1.00 0.00 N ATOM 0 H GLN A 68 8.830 2.362 6.297 1.00 0.00 H new ATOM 0 HA GLN A 68 8.365 0.949 3.894 1.00 0.00 H new ATOM 0 HB2 GLN A 68 10.720 0.921 5.813 1.00 0.00 H new ATOM 0 HB3 GLN A 68 10.738 0.257 4.191 1.00 0.00 H new ATOM 0 HG2 GLN A 68 10.270 2.513 3.264 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.258 3.176 4.887 1.00 0.00 H new ATOM 0 HE21 GLN A 68 12.016 3.810 2.597 1.00 0.00 H new ATOM 0 HE22 GLN A 68 13.664 3.522 3.166 1.00 0.00 H new ATOM 1092 N GLY A 69 7.842 -1.386 4.531 1.00 0.00 N ATOM 1093 CA GLY A 69 7.463 -2.722 4.926 1.00 0.00 C ATOM 1094 C GLY A 69 7.143 -3.597 3.742 1.00 0.00 C ATOM 1095 O GLY A 69 7.160 -3.138 2.598 1.00 0.00 O ATOM 0 H GLY A 69 7.568 -1.121 3.585 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.273 -3.173 5.500 1.00 0.00 H new ATOM 0 HA3 GLY A 69 6.595 -2.672 5.584 1.00 0.00 H new ATOM 1099 N THR A 70 6.851 -4.854 4.018 1.00 0.00 N ATOM 1100 CA THR A 70 6.611 -5.833 2.979 1.00 0.00 C ATOM 1101 C THR A 70 5.218 -5.660 2.379 1.00 0.00 C ATOM 1102 O THR A 70 4.248 -5.403 3.093 1.00 0.00 O ATOM 1103 CB THR A 70 6.759 -7.256 3.549 1.00 0.00 C ATOM 1104 OG1 THR A 70 7.939 -7.330 4.364 1.00 0.00 O ATOM 1105 CG2 THR A 70 6.851 -8.288 2.435 1.00 0.00 C ATOM 0 H THR A 70 6.774 -5.223 4.966 1.00 0.00 H new ATOM 0 HA THR A 70 7.349 -5.681 2.191 1.00 0.00 H new ATOM 0 HB THR A 70 5.876 -7.474 4.150 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.030 -8.236 4.727 1.00 0.00 H new ATOM 0 HG21 THR A 70 6.955 -9.283 2.868 1.00 0.00 H new ATOM 0 HG22 THR A 70 5.947 -8.249 1.828 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.717 -8.072 1.810 1.00 0.00 H new ATOM 1113 N LEU A 71 5.124 -5.806 1.071 1.00 0.00 N ATOM 1114 CA LEU A 71 3.858 -5.695 0.377 1.00 0.00 C ATOM 1115 C LEU A 71 3.522 -7.021 -0.287 1.00 0.00 C ATOM 1116 O LEU A 71 4.249 -7.493 -1.162 1.00 0.00 O ATOM 1117 CB LEU A 71 3.923 -4.581 -0.674 1.00 0.00 C ATOM 1118 CG LEU A 71 2.623 -4.318 -1.435 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.549 -3.796 -0.496 1.00 0.00 C ATOM 1120 CD2 LEU A 71 2.862 -3.337 -2.573 1.00 0.00 C ATOM 0 H LEU A 71 5.919 -6.004 0.464 1.00 0.00 H new ATOM 0 HA LEU A 71 3.079 -5.446 1.097 1.00 0.00 H new ATOM 0 HB2 LEU A 71 4.228 -3.658 -0.181 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.702 -4.830 -1.395 1.00 0.00 H new ATOM 0 HG LEU A 71 2.276 -5.260 -1.859 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.632 -3.615 -1.057 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.358 -4.533 0.284 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.885 -2.865 -0.040 1.00 0.00 H new ATOM 0 HD21 LEU A 71 1.927 -3.161 -3.104 1.00 0.00 H new ATOM 0 HD22 LEU A 71 3.233 -2.395 -2.169 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.598 -3.751 -3.262 1.00 0.00 H new ATOM 1132 N SER A 72 2.439 -7.630 0.162 1.00 0.00 N ATOM 1133 CA SER A 72 1.994 -8.901 -0.377 1.00 0.00 C ATOM 1134 C SER A 72 0.968 -8.683 -1.482 1.00 0.00 C ATOM 1135 O SER A 72 -0.155 -8.224 -1.234 1.00 0.00 O ATOM 1136 CB SER A 72 1.418 -9.767 0.744 1.00 0.00 C ATOM 1137 OG SER A 72 0.551 -9.019 1.576 1.00 0.00 O ATOM 0 H SER A 72 1.847 -7.260 0.906 1.00 0.00 H new ATOM 0 HA SER A 72 2.847 -9.421 -0.813 1.00 0.00 H new ATOM 0 HB2 SER A 72 0.876 -10.609 0.314 1.00 0.00 H new ATOM 0 HB3 SER A 72 2.231 -10.182 1.341 1.00 0.00 H new ATOM 0 HG SER A 72 0.073 -8.355 1.037 1.00 0.00 H new ATOM 1143 N TYR A 73 1.367 -8.989 -2.703 1.00 0.00 N ATOM 1144 CA TYR A 73 0.499 -8.825 -3.852 1.00 0.00 C ATOM 1145 C TYR A 73 0.650 -10.005 -4.798 1.00 0.00 C ATOM 1146 O TYR A 73 1.575 -10.803 -4.668 1.00 0.00 O ATOM 1147 CB TYR A 73 0.814 -7.509 -4.581 1.00 0.00 C ATOM 1148 CG TYR A 73 2.249 -7.384 -5.060 1.00 0.00 C ATOM 1149 CD1 TYR A 73 3.226 -6.822 -4.247 1.00 0.00 C ATOM 1150 CD2 TYR A 73 2.623 -7.822 -6.325 1.00 0.00 C ATOM 1151 CE1 TYR A 73 4.533 -6.701 -4.680 1.00 0.00 C ATOM 1152 CE2 TYR A 73 3.928 -7.703 -6.766 1.00 0.00 C ATOM 1153 CZ TYR A 73 4.879 -7.142 -5.939 1.00 0.00 C ATOM 1154 OH TYR A 73 6.182 -7.023 -6.375 1.00 0.00 O ATOM 0 H TYR A 73 2.293 -9.355 -2.924 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.533 -8.787 -3.505 1.00 0.00 H new ATOM 0 HB2 TYR A 73 0.148 -7.415 -5.439 1.00 0.00 H new ATOM 0 HB3 TYR A 73 0.593 -6.676 -3.913 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.959 -6.474 -3.260 1.00 0.00 H new ATOM 0 HD2 TYR A 73 1.881 -8.263 -6.975 1.00 0.00 H new ATOM 0 HE1 TYR A 73 5.280 -6.263 -4.035 1.00 0.00 H new ATOM 0 HE2 TYR A 73 4.201 -8.047 -7.752 1.00 0.00 H new ATOM 0 HH TYR A 73 6.257 -7.383 -7.284 1.00 0.00 H new ATOM 1164 N LYS A 74 -0.270 -10.125 -5.732 1.00 0.00 N ATOM 1165 CA LYS A 74 -0.181 -11.145 -6.762 1.00 0.00 C ATOM 1166 C LYS A 74 -0.292 -10.486 -8.126 1.00 0.00 C ATOM 1167 O LYS A 74 -1.394 -10.262 -8.632 1.00 0.00 O ATOM 1168 CB LYS A 74 -1.274 -12.206 -6.586 1.00 0.00 C ATOM 1169 CG LYS A 74 -1.198 -12.950 -5.262 1.00 0.00 C ATOM 1170 CD LYS A 74 -2.219 -14.075 -5.193 1.00 0.00 C ATOM 1171 CE LYS A 74 -2.151 -14.808 -3.861 1.00 0.00 C ATOM 1172 NZ LYS A 74 -3.063 -15.981 -3.824 1.00 0.00 N ATOM 0 H LYS A 74 -1.093 -9.527 -5.801 1.00 0.00 H new ATOM 0 HA LYS A 74 0.781 -11.650 -6.678 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -2.250 -11.727 -6.667 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -1.204 -12.926 -7.401 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -0.196 -13.359 -5.131 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -1.368 -12.253 -4.442 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -3.220 -13.668 -5.335 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -2.042 -14.779 -6.006 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -1.128 -15.138 -3.681 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -2.411 -14.121 -3.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -2.986 -16.452 -2.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -4.043 -15.664 -3.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -2.800 -16.649 -4.576 1.00 0.00 H new ATOM 1186 N GLY A 75 0.850 -10.135 -8.698 1.00 0.00 N ATOM 1187 CA GLY A 75 0.847 -9.406 -9.946 1.00 0.00 C ATOM 1188 C GLY A 75 0.356 -7.988 -9.745 1.00 0.00 C ATOM 1189 O GLY A 75 0.996 -7.193 -9.058 1.00 0.00 O ATOM 0 H GLY A 75 1.775 -10.342 -8.321 1.00 0.00 H new ATOM 0 HA2 GLY A 75 1.853 -9.390 -10.364 1.00 0.00 H new ATOM 0 HA3 GLY A 75 0.210 -9.916 -10.668 1.00 0.00 H new ATOM 1193 N THR A 76 -0.787 -7.674 -10.330 1.00 0.00 N ATOM 1194 CA THR A 76 -1.393 -6.363 -10.164 1.00 0.00 C ATOM 1195 C THR A 76 -2.418 -6.371 -9.029 1.00 0.00 C ATOM 1196 O THR A 76 -2.983 -5.336 -8.682 1.00 0.00 O ATOM 1197 CB THR A 76 -2.074 -5.913 -11.467 1.00 0.00 C ATOM 1198 OG1 THR A 76 -2.856 -6.990 -11.999 1.00 0.00 O ATOM 1199 CG2 THR A 76 -1.043 -5.467 -12.494 1.00 0.00 C ATOM 0 H THR A 76 -1.316 -8.311 -10.926 1.00 0.00 H new ATOM 0 HA THR A 76 -0.598 -5.661 -9.913 1.00 0.00 H new ATOM 0 HB THR A 76 -2.722 -5.066 -11.243 1.00 0.00 H new ATOM 0 HG1 THR A 76 -3.290 -6.700 -12.828 1.00 0.00 H new ATOM 0 HG21 THR A 76 -1.550 -5.154 -13.406 1.00 0.00 H new ATOM 0 HG22 THR A 76 -0.468 -4.632 -12.093 1.00 0.00 H new ATOM 0 HG23 THR A 76 -0.371 -6.295 -12.719 1.00 0.00 H new ATOM 1207 N ARG A 77 -2.637 -7.544 -8.442 1.00 0.00 N ATOM 1208 CA ARG A 77 -3.653 -7.709 -7.408 1.00 0.00 C ATOM 1209 C ARG A 77 -3.091 -7.434 -6.018 1.00 0.00 C ATOM 1210 O ARG A 77 -2.233 -8.170 -5.526 1.00 0.00 O ATOM 1211 CB ARG A 77 -4.233 -9.123 -7.468 1.00 0.00 C ATOM 1212 CG ARG A 77 -4.958 -9.409 -8.769 1.00 0.00 C ATOM 1213 CD ARG A 77 -5.345 -10.872 -8.904 1.00 0.00 C ATOM 1214 NE ARG A 77 -6.079 -11.114 -10.146 1.00 0.00 N ATOM 1215 CZ ARG A 77 -5.850 -12.136 -10.969 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -4.934 -13.050 -10.671 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -6.544 -12.245 -12.093 1.00 0.00 N ATOM 0 H ARG A 77 -2.123 -8.396 -8.666 1.00 0.00 H new ATOM 0 HA ARG A 77 -4.443 -6.982 -7.597 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -3.428 -9.846 -7.340 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.922 -9.263 -6.635 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -5.854 -8.792 -8.826 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -4.322 -9.125 -9.607 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -4.448 -11.491 -8.882 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -5.958 -11.169 -8.053 1.00 0.00 H new ATOM 0 HE ARG A 77 -6.816 -10.456 -10.399 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -4.399 -12.973 -9.806 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -4.765 -13.829 -11.307 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -7.251 -11.547 -12.326 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -6.371 -13.026 -12.725 1.00 0.00 H new ATOM 1231 N PHE A 78 -3.573 -6.365 -5.397 1.00 0.00 N ATOM 1232 CA PHE A 78 -3.198 -6.029 -4.031 1.00 0.00 C ATOM 1233 C PHE A 78 -3.878 -6.975 -3.049 1.00 0.00 C ATOM 1234 O PHE A 78 -5.103 -7.124 -3.064 1.00 0.00 O ATOM 1235 CB PHE A 78 -3.589 -4.580 -3.719 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.373 -4.176 -2.287 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -2.112 -3.832 -1.830 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -4.437 -4.139 -1.397 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -1.915 -3.456 -0.515 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -4.245 -3.764 -0.081 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.982 -3.424 0.361 1.00 0.00 C ATOM 0 H PHE A 78 -4.230 -5.711 -5.823 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.118 -6.134 -3.929 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -3.014 -3.914 -4.363 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -4.640 -4.437 -3.970 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -1.273 -3.858 -2.509 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -5.427 -4.406 -1.737 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -0.927 -3.187 -0.172 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -5.082 -3.737 0.601 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.829 -3.134 1.390 1.00 0.00 H new ATOM 1251 N VAL A 79 -3.088 -7.620 -2.205 1.00 0.00 N ATOM 1252 CA VAL A 79 -3.632 -8.533 -1.216 1.00 0.00 C ATOM 1253 C VAL A 79 -3.560 -7.922 0.182 1.00 0.00 C ATOM 1254 O VAL A 79 -4.557 -7.884 0.905 1.00 0.00 O ATOM 1255 CB VAL A 79 -2.898 -9.891 -1.245 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -3.486 -10.851 -0.221 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -2.956 -10.493 -2.645 1.00 0.00 C ATOM 0 H VAL A 79 -2.072 -7.528 -2.186 1.00 0.00 H new ATOM 0 HA VAL A 79 -4.678 -8.707 -1.467 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.854 -9.722 -0.982 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -2.951 -11.800 -0.262 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -3.389 -10.423 0.777 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -4.540 -11.019 -0.443 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -2.435 -11.450 -2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -3.996 -10.644 -2.933 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -2.479 -9.815 -3.353 1.00 0.00 H new ATOM 1267 N GLY A 80 -2.385 -7.425 0.555 1.00 0.00 N ATOM 1268 CA GLY A 80 -2.231 -6.807 1.858 1.00 0.00 C ATOM 1269 C GLY A 80 -0.848 -6.227 2.067 1.00 0.00 C ATOM 1270 O GLY A 80 0.025 -6.361 1.207 1.00 0.00 O ATOM 0 H GLY A 80 -1.542 -7.439 -0.018 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -2.973 -6.017 1.971 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -2.432 -7.547 2.633 1.00 0.00 H new ATOM 1274 N PHE A 81 -0.647 -5.590 3.212 1.00 0.00 N ATOM 1275 CA PHE A 81 0.634 -4.986 3.549 1.00 0.00 C ATOM 1276 C PHE A 81 1.113 -5.528 4.893 1.00 0.00 C ATOM 1277 O PHE A 81 0.339 -5.599 5.849 1.00 0.00 O ATOM 1278 CB PHE A 81 0.500 -3.461 3.602 1.00 0.00 C ATOM 1279 CG PHE A 81 1.800 -2.734 3.820 1.00 0.00 C ATOM 1280 CD1 PHE A 81 2.602 -2.391 2.745 1.00 0.00 C ATOM 1281 CD2 PHE A 81 2.213 -2.387 5.097 1.00 0.00 C ATOM 1282 CE1 PHE A 81 3.793 -1.716 2.938 1.00 0.00 C ATOM 1283 CE2 PHE A 81 3.403 -1.714 5.297 1.00 0.00 C ATOM 1284 CZ PHE A 81 4.193 -1.378 4.215 1.00 0.00 C ATOM 0 H PHE A 81 -1.363 -5.478 3.930 1.00 0.00 H new ATOM 0 HA PHE A 81 1.367 -5.239 2.783 1.00 0.00 H new ATOM 0 HB2 PHE A 81 0.055 -3.114 2.670 1.00 0.00 H new ATOM 0 HB3 PHE A 81 -0.190 -3.196 4.403 1.00 0.00 H new ATOM 0 HD1 PHE A 81 2.294 -2.654 1.744 1.00 0.00 H new ATOM 0 HD2 PHE A 81 1.597 -2.646 5.946 1.00 0.00 H new ATOM 0 HE1 PHE A 81 4.409 -1.454 2.091 1.00 0.00 H new ATOM 0 HE2 PHE A 81 3.715 -1.451 6.297 1.00 0.00 H new ATOM 0 HZ PHE A 81 5.123 -0.851 4.368 1.00 0.00 H new ATOM 1294 N VAL A 82 2.380 -5.906 4.963 1.00 0.00 N ATOM 1295 CA VAL A 82 2.927 -6.511 6.168 1.00 0.00 C ATOM 1296 C VAL A 82 4.184 -5.779 6.628 1.00 0.00 C ATOM 1297 O VAL A 82 5.275 -5.997 6.097 1.00 0.00 O ATOM 1298 CB VAL A 82 3.268 -8.005 5.952 1.00 0.00 C ATOM 1299 CG1 VAL A 82 3.804 -8.629 7.233 1.00 0.00 C ATOM 1300 CG2 VAL A 82 2.053 -8.773 5.452 1.00 0.00 C ATOM 0 H VAL A 82 3.049 -5.805 4.200 1.00 0.00 H new ATOM 0 HA VAL A 82 2.157 -6.431 6.935 1.00 0.00 H new ATOM 0 HB VAL A 82 4.046 -8.064 5.191 1.00 0.00 H new ATOM 0 HG11 VAL A 82 4.037 -9.679 7.057 1.00 0.00 H new ATOM 0 HG12 VAL A 82 4.708 -8.104 7.543 1.00 0.00 H new ATOM 0 HG13 VAL A 82 3.052 -8.551 8.018 1.00 0.00 H new ATOM 0 HG21 VAL A 82 2.319 -9.820 5.308 1.00 0.00 H new ATOM 0 HG22 VAL A 82 1.249 -8.700 6.185 1.00 0.00 H new ATOM 0 HG23 VAL A 82 1.720 -8.350 4.505 1.00 0.00 H new ATOM 1310 N SER A 83 4.025 -4.896 7.600 1.00 0.00 N ATOM 1311 CA SER A 83 5.165 -4.237 8.213 1.00 0.00 C ATOM 1312 C SER A 83 5.716 -5.131 9.319 1.00 0.00 C ATOM 1313 O SER A 83 4.985 -5.961 9.868 1.00 0.00 O ATOM 1314 CB SER A 83 4.762 -2.866 8.774 1.00 0.00 C ATOM 1315 OG SER A 83 5.880 -2.182 9.322 1.00 0.00 O ATOM 0 H SER A 83 3.120 -4.620 7.980 1.00 0.00 H new ATOM 0 HA SER A 83 5.937 -4.072 7.461 1.00 0.00 H new ATOM 0 HB2 SER A 83 4.317 -2.263 7.982 1.00 0.00 H new ATOM 0 HB3 SER A 83 4.000 -2.995 9.543 1.00 0.00 H new ATOM 0 HG SER A 83 5.826 -1.231 9.093 1.00 0.00 H new