USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=17 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 58 GLN : amide:sc= 0.543 K(o=1.1,f=-3.8) USER MOD Set 1.2: A 61 HIS : no HE2:sc= 0.521 K(o=1.1,f=-7.9!) USER MOD Set 2.1: A 41 SER OG : rot -135:sc= -0.0636 USER MOD Set 2.2: A 52 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 7 LYS NZ :NH3+ -167:sc= 0.527 (180deg=-0.168) USER MOD Set 3.2: A 73 TYR OH : rot 180:sc= 0.51 USER MOD Single : A 5 GLN : amide:sc= -0.0795 K(o=-0.08,f=-0.84) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 12 SER OG : rot 172:sc= 0.922 USER MOD Single : A 13 ASN : amide:sc= -0.29 K(o=-0.29,f=-2.2) USER MOD Single : A 14 LYS NZ :NH3+ -164:sc= -0.047 (180deg=-0.357) USER MOD Single : A 17 LYS NZ :NH3+ 170:sc=-0.00646 (180deg=-0.131) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -132:sc= 0.522 (180deg=0.0578) USER MOD Single : A 46 ASN : amide:sc=-0.000422 K(o=-0.00042,f=-0.62) USER MOD Single : A 51 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0102) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 59 GLN : amide:sc= 0.509 K(o=0.51,f=-4.8!) USER MOD Single : A 60 TYR OH : rot 180:sc= -1.64! USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -1.75 K(o=-1.7,f=-2.6!) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 SER OG : 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 -28:sc= 0.549 USER MOD Single : A 83 SER OG : rot -119:sc= 0.952 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 4.926 -12.306 -5.090 1.00 0.00 N ATOM 64 CA GLN A 5 5.903 -11.246 -5.236 1.00 0.00 C ATOM 65 C GLN A 5 5.925 -10.381 -3.985 1.00 0.00 C ATOM 66 O GLN A 5 4.948 -9.703 -3.668 1.00 0.00 O ATOM 67 CB GLN A 5 5.584 -10.403 -6.470 1.00 0.00 C ATOM 68 CG GLN A 5 5.708 -11.176 -7.771 1.00 0.00 C ATOM 69 CD GLN A 5 7.145 -11.527 -8.101 1.00 0.00 C ATOM 70 OE1 GLN A 5 8.070 -10.773 -7.791 1.00 0.00 O ATOM 71 NE2 GLN A 5 7.347 -12.677 -8.721 1.00 0.00 N ATOM 0 HA GLN A 5 6.891 -11.688 -5.368 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.570 -10.012 -6.383 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.256 -9.545 -6.499 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.120 -12.091 -7.704 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.286 -10.584 -8.583 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.555 -13.273 -8.961 1.00 0.00 H new ATOM 0 HE22 GLN A 5 8.295 -12.968 -8.960 1.00 0.00 H new ATOM 80 N GLN A 6 7.029 -10.441 -3.259 1.00 0.00 N ATOM 81 CA GLN A 6 7.181 -9.664 -2.040 1.00 0.00 C ATOM 82 C GLN A 6 8.145 -8.507 -2.258 1.00 0.00 C ATOM 83 O GLN A 6 9.336 -8.714 -2.498 1.00 0.00 O ATOM 84 CB GLN A 6 7.681 -10.548 -0.897 1.00 0.00 C ATOM 85 CG GLN A 6 6.702 -11.632 -0.483 1.00 0.00 C ATOM 86 CD GLN A 6 7.222 -12.472 0.667 1.00 0.00 C ATOM 87 OE1 GLN A 6 8.429 -12.674 0.811 1.00 0.00 O ATOM 88 NE2 GLN A 6 6.318 -12.961 1.500 1.00 0.00 N ATOM 0 H GLN A 6 7.835 -11.021 -3.493 1.00 0.00 H new ATOM 0 HA GLN A 6 6.204 -9.262 -1.772 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.620 -11.015 -1.196 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.898 -9.920 -0.033 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.756 -11.173 -0.195 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.496 -12.277 -1.337 1.00 0.00 H new ATOM 0 HE21 GLN A 6 5.328 -12.771 1.347 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.611 -13.528 2.296 1.00 0.00 H new ATOM 97 N LYS A 7 7.623 -7.294 -2.196 1.00 0.00 N ATOM 98 CA LYS A 7 8.445 -6.097 -2.311 1.00 0.00 C ATOM 99 C LYS A 7 8.388 -5.298 -1.023 1.00 0.00 C ATOM 100 O LYS A 7 7.323 -5.150 -0.432 1.00 0.00 O ATOM 101 CB LYS A 7 7.965 -5.209 -3.462 1.00 0.00 C ATOM 102 CG LYS A 7 8.205 -5.785 -4.845 1.00 0.00 C ATOM 103 CD LYS A 7 9.684 -5.933 -5.145 1.00 0.00 C ATOM 104 CE LYS A 7 9.912 -6.369 -6.586 1.00 0.00 C ATOM 105 NZ LYS A 7 9.171 -7.619 -6.915 1.00 0.00 N ATOM 0 H LYS A 7 6.628 -7.110 -2.066 1.00 0.00 H new ATOM 0 HA LYS A 7 9.469 -6.416 -2.508 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.898 -5.023 -3.340 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.466 -4.244 -3.393 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.719 -6.758 -4.923 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.745 -5.139 -5.593 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.191 -4.985 -4.964 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.124 -6.664 -4.467 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.597 -5.573 -7.260 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.978 -6.525 -6.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.519 -8.001 -7.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.321 -8.320 -6.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.156 -7.410 -6.996 1.00 0.00 H new ATOM 119 N GLN A 8 9.528 -4.798 -0.582 1.00 0.00 N ATOM 120 CA GLN A 8 9.547 -3.865 0.529 1.00 0.00 C ATOM 121 C GLN A 8 9.412 -2.456 -0.021 1.00 0.00 C ATOM 122 O GLN A 8 10.360 -1.903 -0.580 1.00 0.00 O ATOM 123 CB GLN A 8 10.820 -4.014 1.363 1.00 0.00 C ATOM 124 CG GLN A 8 10.938 -5.371 2.038 1.00 0.00 C ATOM 125 CD GLN A 8 12.082 -5.442 3.029 1.00 0.00 C ATOM 126 OE1 GLN A 8 13.103 -4.773 2.874 1.00 0.00 O ATOM 127 NE2 GLN A 8 11.917 -6.254 4.062 1.00 0.00 N ATOM 0 H GLN A 8 10.444 -5.020 -0.972 1.00 0.00 H new ATOM 0 HA GLN A 8 8.711 -4.079 1.195 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.687 -3.858 0.722 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.842 -3.234 2.124 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.004 -5.597 2.553 1.00 0.00 H new ATOM 0 HG3 GLN A 8 11.076 -6.139 1.277 1.00 0.00 H new ATOM 0 HE21 GLN A 8 11.056 -6.792 4.155 1.00 0.00 H new ATOM 0 HE22 GLN A 8 12.651 -6.341 4.765 1.00 0.00 H new ATOM 136 N VAL A 9 8.220 -1.901 0.107 1.00 0.00 N ATOM 137 CA VAL A 9 7.888 -0.641 -0.537 1.00 0.00 C ATOM 138 C VAL A 9 7.770 0.497 0.466 1.00 0.00 C ATOM 139 O VAL A 9 7.719 0.279 1.679 1.00 0.00 O ATOM 140 CB VAL A 9 6.569 -0.745 -1.333 1.00 0.00 C ATOM 141 CG1 VAL A 9 6.738 -1.664 -2.535 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.439 -1.237 -0.440 1.00 0.00 C ATOM 0 H VAL A 9 7.461 -2.306 0.655 1.00 0.00 H new ATOM 0 HA VAL A 9 8.708 -0.424 -1.221 1.00 0.00 H new ATOM 0 HB VAL A 9 6.311 0.250 -1.695 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.797 -1.724 -3.082 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.514 -1.268 -3.190 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.024 -2.659 -2.195 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.519 -1.303 -1.021 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.690 -2.221 -0.045 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.298 -0.540 0.386 1.00 0.00 H new ATOM 152 N VAL A 10 7.727 1.711 -0.060 1.00 0.00 N ATOM 153 CA VAL A 10 7.573 2.903 0.752 1.00 0.00 C ATOM 154 C VAL A 10 6.138 3.398 0.692 1.00 0.00 C ATOM 155 O VAL A 10 5.632 3.698 -0.389 1.00 0.00 O ATOM 156 CB VAL A 10 8.492 4.046 0.258 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.383 5.262 1.168 1.00 0.00 C ATOM 158 CG2 VAL A 10 9.934 3.586 0.150 1.00 0.00 C ATOM 0 H VAL A 10 7.798 1.895 -1.061 1.00 0.00 H new ATOM 0 HA VAL A 10 7.845 2.633 1.773 1.00 0.00 H new ATOM 0 HB VAL A 10 8.156 4.333 -0.739 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.038 6.052 0.800 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.353 5.619 1.176 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.680 4.987 2.180 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.554 4.412 -0.199 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.285 3.257 1.128 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.000 2.758 -0.556 1.00 0.00 H new ATOM 168 N VAL A 11 5.473 3.468 1.832 1.00 0.00 N ATOM 169 CA VAL A 11 4.186 4.137 1.899 1.00 0.00 C ATOM 170 C VAL A 11 4.426 5.638 1.814 1.00 0.00 C ATOM 171 O VAL A 11 4.722 6.285 2.819 1.00 0.00 O ATOM 172 CB VAL A 11 3.417 3.798 3.194 1.00 0.00 C ATOM 173 CG1 VAL A 11 2.023 4.410 3.173 1.00 0.00 C ATOM 174 CG2 VAL A 11 3.342 2.290 3.391 1.00 0.00 C ATOM 0 H VAL A 11 5.798 3.074 2.715 1.00 0.00 H new ATOM 0 HA VAL A 11 3.570 3.792 1.068 1.00 0.00 H new ATOM 0 HB VAL A 11 3.960 4.227 4.036 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.501 4.157 4.096 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.103 5.494 3.086 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.466 4.018 2.322 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.797 2.070 4.309 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.826 1.838 2.544 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.350 1.882 3.461 1.00 0.00 H new ATOM 184 N SER A 12 4.348 6.174 0.604 1.00 0.00 N ATOM 185 CA SER A 12 4.761 7.544 0.346 1.00 0.00 C ATOM 186 C SER A 12 3.797 8.552 0.953 1.00 0.00 C ATOM 187 O SER A 12 4.225 9.519 1.587 1.00 0.00 O ATOM 188 CB SER A 12 4.907 7.771 -1.160 1.00 0.00 C ATOM 189 OG SER A 12 3.775 7.286 -1.862 1.00 0.00 O ATOM 0 H SER A 12 4.001 5.678 -0.217 1.00 0.00 H new ATOM 0 HA SER A 12 5.728 7.698 0.825 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.034 8.835 -1.360 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.805 7.269 -1.521 1.00 0.00 H new ATOM 0 HG SER A 12 3.830 7.560 -2.801 1.00 0.00 H new ATOM 195 N ASN A 13 2.503 8.327 0.758 1.00 0.00 N ATOM 196 CA ASN A 13 1.480 9.231 1.269 1.00 0.00 C ATOM 197 C ASN A 13 0.092 8.699 0.937 1.00 0.00 C ATOM 198 O ASN A 13 -0.065 7.853 0.052 1.00 0.00 O ATOM 199 CB ASN A 13 1.656 10.630 0.654 1.00 0.00 C ATOM 200 CG ASN A 13 0.703 11.669 1.220 1.00 0.00 C ATOM 201 OD1 ASN A 13 0.326 11.623 2.393 1.00 0.00 O ATOM 202 ND2 ASN A 13 0.294 12.606 0.378 1.00 0.00 N ATOM 0 H ASN A 13 2.137 7.523 0.248 1.00 0.00 H new ATOM 0 HA ASN A 13 1.586 9.298 2.352 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.681 10.963 0.817 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.510 10.565 -0.424 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.357 13.325 0.693 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.630 12.608 -0.585 1.00 0.00 H new ATOM 209 N LYS A 14 -0.906 9.180 1.667 1.00 0.00 N ATOM 210 CA LYS A 14 -2.294 8.928 1.326 1.00 0.00 C ATOM 211 C LYS A 14 -2.630 9.721 0.073 1.00 0.00 C ATOM 212 O LYS A 14 -2.094 10.812 -0.139 1.00 0.00 O ATOM 213 CB LYS A 14 -3.216 9.363 2.471 1.00 0.00 C ATOM 214 CG LYS A 14 -3.161 10.858 2.755 1.00 0.00 C ATOM 215 CD LYS A 14 -4.130 11.267 3.851 1.00 0.00 C ATOM 216 CE LYS A 14 -4.051 12.761 4.133 1.00 0.00 C ATOM 217 NZ LYS A 14 -2.666 13.191 4.467 1.00 0.00 N ATOM 0 H LYS A 14 -0.775 9.750 2.503 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.440 7.862 1.154 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.241 9.084 2.228 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.943 8.818 3.375 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.148 11.134 3.046 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.392 11.409 1.843 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.146 11.004 3.557 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.907 10.711 4.762 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.402 13.314 3.262 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.717 13.010 4.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.692 14.132 4.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.241 12.509 5.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.096 13.233 3.598 1.00 0.00 H new ATOM 231 N ARG A 15 -3.496 9.192 -0.758 1.00 0.00 N ATOM 232 CA ARG A 15 -3.847 9.878 -1.981 1.00 0.00 C ATOM 233 C ARG A 15 -5.189 9.391 -2.484 1.00 0.00 C ATOM 234 O ARG A 15 -5.623 8.291 -2.152 1.00 0.00 O ATOM 235 CB ARG A 15 -2.756 9.645 -3.034 1.00 0.00 C ATOM 236 CG ARG A 15 -2.733 10.687 -4.141 1.00 0.00 C ATOM 237 CD ARG A 15 -1.520 10.511 -5.042 1.00 0.00 C ATOM 238 NE ARG A 15 -0.261 10.562 -4.295 1.00 0.00 N ATOM 239 CZ ARG A 15 0.809 9.824 -4.591 1.00 0.00 C ATOM 240 NH1 ARG A 15 0.768 8.969 -5.603 1.00 0.00 N ATOM 241 NH2 ARG A 15 1.924 9.942 -3.881 1.00 0.00 N ATOM 0 H ARG A 15 -3.967 8.299 -0.614 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.923 10.948 -1.786 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.785 9.633 -2.540 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.899 8.660 -3.479 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.644 10.610 -4.735 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.722 11.685 -3.703 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.592 9.556 -5.563 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.520 11.291 -5.804 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.199 11.200 -3.501 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.083 8.875 -6.157 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.588 8.405 -5.828 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.966 10.601 -3.103 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.739 9.374 -4.113 1.00 0.00 H new ATOM 255 N GLU A 16 -5.860 10.226 -3.247 1.00 0.00 N ATOM 256 CA GLU A 16 -7.088 9.836 -3.899 1.00 0.00 C ATOM 257 C GLU A 16 -7.146 10.475 -5.271 1.00 0.00 C ATOM 258 O GLU A 16 -7.220 11.699 -5.384 1.00 0.00 O ATOM 259 CB GLU A 16 -8.316 10.260 -3.086 1.00 0.00 C ATOM 260 CG GLU A 16 -9.625 9.752 -3.677 1.00 0.00 C ATOM 261 CD GLU A 16 -10.846 10.476 -3.149 1.00 0.00 C ATOM 262 OE1 GLU A 16 -10.785 11.711 -2.983 1.00 0.00 O ATOM 263 OE2 GLU A 16 -11.891 9.817 -2.945 1.00 0.00 O ATOM 0 H GLU A 16 -5.572 11.187 -3.431 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.100 8.749 -3.984 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.216 9.889 -2.066 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.348 11.348 -3.027 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.590 9.857 -4.761 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.722 8.688 -3.463 1.00 0.00 H new ATOM 270 N LYS A 17 -7.064 9.657 -6.307 1.00 0.00 N ATOM 271 CA LYS A 17 -7.280 10.141 -7.658 1.00 0.00 C ATOM 272 C LYS A 17 -8.725 9.876 -8.038 1.00 0.00 C ATOM 273 O LYS A 17 -9.078 8.773 -8.458 1.00 0.00 O ATOM 274 CB LYS A 17 -6.321 9.484 -8.655 1.00 0.00 C ATOM 275 CG LYS A 17 -4.872 9.910 -8.472 1.00 0.00 C ATOM 276 CD LYS A 17 -3.991 9.412 -9.609 1.00 0.00 C ATOM 277 CE LYS A 17 -4.401 10.013 -10.950 1.00 0.00 C ATOM 278 NZ LYS A 17 -4.237 11.493 -10.978 1.00 0.00 N ATOM 0 H LYS A 17 -6.851 8.662 -6.239 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.078 11.212 -7.692 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.389 8.401 -8.553 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.639 9.729 -9.668 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.816 10.997 -8.418 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.496 9.524 -7.524 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.951 9.665 -9.400 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.050 8.325 -9.665 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.801 9.568 -11.744 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.441 9.761 -11.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.363 11.838 -11.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.948 11.933 -10.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.285 11.743 -10.643 1.00 0.00 H new ATOM 580 N ARG A 37 -12.708 8.500 -0.704 1.00 0.00 N ATOM 581 CA ARG A 37 -11.983 7.246 -0.565 1.00 0.00 C ATOM 582 C ARG A 37 -10.550 7.519 -0.140 1.00 0.00 C ATOM 583 O ARG A 37 -9.934 8.478 -0.600 1.00 0.00 O ATOM 584 CB ARG A 37 -11.983 6.460 -1.882 1.00 0.00 C ATOM 585 CG ARG A 37 -13.141 5.484 -2.040 1.00 0.00 C ATOM 586 CD ARG A 37 -14.490 6.181 -2.129 1.00 0.00 C ATOM 587 NE ARG A 37 -15.564 5.225 -2.404 1.00 0.00 N ATOM 588 CZ ARG A 37 -16.862 5.478 -2.249 1.00 0.00 C ATOM 589 NH1 ARG A 37 -17.277 6.672 -1.856 1.00 0.00 N ATOM 590 NH2 ARG A 37 -17.752 4.526 -2.502 1.00 0.00 N ATOM 0 HA ARG A 37 -12.485 6.649 0.196 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.006 7.167 -2.711 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.047 5.907 -1.960 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -12.986 4.886 -2.938 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.148 4.795 -1.195 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.695 6.703 -1.194 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -14.461 6.935 -2.915 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.299 4.299 -2.738 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -16.600 7.411 -1.668 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -18.274 6.853 -1.741 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.440 3.606 -2.813 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.748 4.714 -2.385 1.00 0.00 H new ATOM 604 N TYR A 38 -10.017 6.687 0.737 1.00 0.00 N ATOM 605 CA TYR A 38 -8.646 6.851 1.188 1.00 0.00 C ATOM 606 C TYR A 38 -7.761 5.782 0.579 1.00 0.00 C ATOM 607 O TYR A 38 -7.803 4.622 0.983 1.00 0.00 O ATOM 608 CB TYR A 38 -8.558 6.800 2.713 1.00 0.00 C ATOM 609 CG TYR A 38 -9.278 7.935 3.404 1.00 0.00 C ATOM 610 CD1 TYR A 38 -9.446 9.166 2.773 1.00 0.00 C ATOM 611 CD2 TYR A 38 -9.789 7.780 4.684 1.00 0.00 C ATOM 612 CE1 TYR A 38 -10.102 10.204 3.405 1.00 0.00 C ATOM 613 CE2 TYR A 38 -10.446 8.812 5.320 1.00 0.00 C ATOM 614 CZ TYR A 38 -10.600 10.022 4.678 1.00 0.00 C ATOM 615 OH TYR A 38 -11.259 11.052 5.309 1.00 0.00 O ATOM 0 H TYR A 38 -10.509 5.895 1.150 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.298 7.830 0.860 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.973 5.854 3.060 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -7.509 6.815 3.008 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.058 9.310 1.776 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -9.670 6.834 5.192 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.224 11.153 2.905 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -10.838 8.673 6.317 1.00 0.00 H new ATOM 0 HH TYR A 38 -11.548 10.759 6.199 1.00 0.00 H new ATOM 625 N GLU A 39 -6.980 6.167 -0.411 1.00 0.00 N ATOM 626 CA GLU A 39 -6.077 5.242 -1.058 1.00 0.00 C ATOM 627 C GLU A 39 -4.654 5.500 -0.572 1.00 0.00 C ATOM 628 O GLU A 39 -4.323 6.611 -0.150 1.00 0.00 O ATOM 629 CB GLU A 39 -6.169 5.386 -2.581 1.00 0.00 C ATOM 630 CG GLU A 39 -7.590 5.266 -3.117 1.00 0.00 C ATOM 631 CD GLU A 39 -7.657 5.303 -4.633 1.00 0.00 C ATOM 632 OE1 GLU A 39 -7.376 4.264 -5.268 1.00 0.00 O ATOM 633 OE2 GLU A 39 -8.013 6.358 -5.195 1.00 0.00 O ATOM 0 H GLU A 39 -6.954 7.116 -0.784 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.358 4.221 -0.801 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.760 6.353 -2.872 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.547 4.623 -3.049 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.029 4.333 -2.762 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.195 6.077 -2.712 1.00 0.00 H new ATOM 640 N ALA A 40 -3.827 4.475 -0.616 1.00 0.00 N ATOM 641 CA ALA A 40 -2.451 4.593 -0.169 1.00 0.00 C ATOM 642 C ALA A 40 -1.504 4.311 -1.321 1.00 0.00 C ATOM 643 O ALA A 40 -1.702 3.365 -2.085 1.00 0.00 O ATOM 644 CB ALA A 40 -2.178 3.648 0.990 1.00 0.00 C ATOM 0 H ALA A 40 -4.083 3.549 -0.957 1.00 0.00 H new ATOM 0 HA ALA A 40 -2.285 5.612 0.180 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.141 3.753 1.309 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.840 3.891 1.821 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.357 2.621 0.672 1.00 0.00 H new ATOM 650 N SER A 41 -0.490 5.143 -1.450 1.00 0.00 N ATOM 651 CA SER A 41 0.455 5.019 -2.538 1.00 0.00 C ATOM 652 C SER A 41 1.699 4.263 -2.080 1.00 0.00 C ATOM 653 O SER A 41 2.359 4.653 -1.112 1.00 0.00 O ATOM 654 CB SER A 41 0.824 6.409 -3.056 1.00 0.00 C ATOM 655 OG SER A 41 1.503 6.334 -4.295 1.00 0.00 O ATOM 0 H SER A 41 -0.300 5.915 -0.811 1.00 0.00 H new ATOM 0 HA SER A 41 -0.003 4.452 -3.348 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.079 7.008 -3.170 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.453 6.917 -2.325 1.00 0.00 H new ATOM 0 HG SER A 41 2.278 6.933 -4.280 1.00 0.00 H new ATOM 661 N PHE A 42 1.998 3.166 -2.761 1.00 0.00 N ATOM 662 CA PHE A 42 3.171 2.367 -2.451 1.00 0.00 C ATOM 663 C PHE A 42 4.272 2.633 -3.467 1.00 0.00 C ATOM 664 O PHE A 42 4.068 2.490 -4.675 1.00 0.00 O ATOM 665 CB PHE A 42 2.816 0.878 -2.430 1.00 0.00 C ATOM 666 CG PHE A 42 1.774 0.525 -1.403 1.00 0.00 C ATOM 667 CD1 PHE A 42 2.133 0.279 -0.088 1.00 0.00 C ATOM 668 CD2 PHE A 42 0.437 0.440 -1.755 1.00 0.00 C ATOM 669 CE1 PHE A 42 1.178 -0.045 0.857 1.00 0.00 C ATOM 670 CE2 PHE A 42 -0.523 0.116 -0.815 1.00 0.00 C ATOM 671 CZ PHE A 42 -0.151 -0.127 0.493 1.00 0.00 C ATOM 0 H PHE A 42 1.440 2.809 -3.536 1.00 0.00 H new ATOM 0 HA PHE A 42 3.531 2.650 -1.462 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.457 0.584 -3.416 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.719 0.300 -2.234 1.00 0.00 H new ATOM 0 HD1 PHE A 42 3.171 0.341 0.202 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.141 0.629 -2.776 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.471 -0.234 1.879 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.562 0.053 -1.103 1.00 0.00 H new ATOM 0 HZ PHE A 42 -0.899 -0.381 1.230 1.00 0.00 H new ATOM 681 N LYS A 43 5.434 3.021 -2.971 1.00 0.00 N ATOM 682 CA LYS A 43 6.557 3.387 -3.816 1.00 0.00 C ATOM 683 C LYS A 43 7.494 2.203 -4.024 1.00 0.00 C ATOM 684 O LYS A 43 8.097 1.707 -3.067 1.00 0.00 O ATOM 685 CB LYS A 43 7.329 4.547 -3.181 1.00 0.00 C ATOM 686 CG LYS A 43 8.507 5.038 -4.010 1.00 0.00 C ATOM 687 CD LYS A 43 8.040 5.728 -5.277 1.00 0.00 C ATOM 688 CE LYS A 43 9.206 6.257 -6.093 1.00 0.00 C ATOM 689 NZ LYS A 43 10.009 5.169 -6.710 1.00 0.00 N ATOM 0 H LYS A 43 5.625 3.091 -1.972 1.00 0.00 H new ATOM 0 HA LYS A 43 6.167 3.693 -4.787 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.643 5.378 -3.016 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.693 4.234 -2.202 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.108 5.728 -3.418 1.00 0.00 H new ATOM 0 HG3 LYS A 43 9.149 4.196 -4.268 1.00 0.00 H new ATOM 0 HD2 LYS A 43 7.462 5.028 -5.880 1.00 0.00 H new ATOM 0 HD3 LYS A 43 7.374 6.551 -5.018 1.00 0.00 H new ATOM 0 HE2 LYS A 43 8.829 6.914 -6.876 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.849 6.861 -5.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.019 5.339 -6.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.733 4.256 -6.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 9.838 5.150 -7.736 1.00 0.00 H new ATOM 703 N PRO A 44 7.619 1.726 -5.269 1.00 0.00 N ATOM 704 CA PRO A 44 8.573 0.678 -5.618 1.00 0.00 C ATOM 705 C PRO A 44 9.999 1.219 -5.680 1.00 0.00 C ATOM 706 O PRO A 44 10.232 2.324 -6.178 1.00 0.00 O ATOM 707 CB PRO A 44 8.108 0.217 -7.000 1.00 0.00 C ATOM 708 CG PRO A 44 7.429 1.405 -7.587 1.00 0.00 C ATOM 709 CD PRO A 44 6.825 2.164 -6.434 1.00 0.00 C ATOM 0 HA PRO A 44 8.598 -0.126 -4.883 1.00 0.00 H new ATOM 0 HB2 PRO A 44 8.950 -0.102 -7.615 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.428 -0.631 -6.926 1.00 0.00 H new ATOM 0 HG2 PRO A 44 8.138 2.027 -8.132 1.00 0.00 H new ATOM 0 HG3 PRO A 44 6.660 1.101 -8.297 1.00 0.00 H new ATOM 0 HD2 PRO A 44 6.895 3.241 -6.584 1.00 0.00 H new ATOM 0 HD3 PRO A 44 5.768 1.928 -6.309 1.00 0.00 H new ATOM 717 N LEU A 45 10.943 0.443 -5.173 1.00 0.00 N ATOM 718 CA LEU A 45 12.338 0.867 -5.114 1.00 0.00 C ATOM 719 C LEU A 45 13.100 0.409 -6.351 1.00 0.00 C ATOM 720 O LEU A 45 14.207 0.871 -6.622 1.00 0.00 O ATOM 721 CB LEU A 45 13.003 0.287 -3.866 1.00 0.00 C ATOM 722 CG LEU A 45 12.323 0.635 -2.541 1.00 0.00 C ATOM 723 CD1 LEU A 45 12.939 -0.171 -1.409 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.435 2.126 -2.260 1.00 0.00 C ATOM 0 H LEU A 45 10.770 -0.488 -4.794 1.00 0.00 H new ATOM 0 HA LEU A 45 12.361 1.956 -5.074 1.00 0.00 H new ATOM 0 HB2 LEU A 45 13.037 -0.798 -3.964 1.00 0.00 H new ATOM 0 HB3 LEU A 45 14.035 0.636 -3.829 1.00 0.00 H new ATOM 0 HG LEU A 45 11.266 0.381 -2.613 1.00 0.00 H new ATOM 0 HD11 LEU A 45 12.447 0.085 -0.471 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.810 -1.235 -1.608 1.00 0.00 H new ATOM 0 HD13 LEU A 45 14.002 0.058 -1.336 1.00 0.00 H new ATOM 0 HD21 LEU A 45 11.946 2.356 -1.313 1.00 0.00 H new ATOM 0 HD22 LEU A 45 13.486 2.407 -2.203 1.00 0.00 H new ATOM 0 HD23 LEU A 45 11.953 2.685 -3.062 1.00 0.00 H new ATOM 736 N ASN A 46 12.488 -0.485 -7.110 1.00 0.00 N ATOM 737 CA ASN A 46 13.169 -1.145 -8.217 1.00 0.00 C ATOM 738 C ASN A 46 12.926 -0.415 -9.528 1.00 0.00 C ATOM 739 O ASN A 46 13.028 -1.002 -10.605 1.00 0.00 O ATOM 740 CB ASN A 46 12.695 -2.596 -8.333 1.00 0.00 C ATOM 741 CG ASN A 46 12.655 -3.302 -6.991 1.00 0.00 C ATOM 742 OD1 ASN A 46 11.614 -3.349 -6.333 1.00 0.00 O ATOM 743 ND2 ASN A 46 13.789 -3.830 -6.564 1.00 0.00 N ATOM 0 H ASN A 46 11.518 -0.773 -6.981 1.00 0.00 H new ATOM 0 HA ASN A 46 14.240 -1.128 -8.013 1.00 0.00 H new ATOM 0 HB2 ASN A 46 11.701 -2.616 -8.780 1.00 0.00 H new ATOM 0 HB3 ASN A 46 13.358 -3.139 -9.006 1.00 0.00 H new ATOM 0 HD21 ASN A 46 13.824 -4.298 -5.659 1.00 0.00 H new ATOM 0 HD22 ASN A 46 14.629 -3.769 -7.140 1.00 0.00 H new ATOM 750 N GLY A 47 12.636 0.870 -9.429 1.00 0.00 N ATOM 751 CA GLY A 47 12.344 1.658 -10.608 1.00 0.00 C ATOM 752 C GLY A 47 10.909 1.493 -11.065 1.00 0.00 C ATOM 753 O GLY A 47 10.481 0.390 -11.407 1.00 0.00 O ATOM 0 H GLY A 47 12.597 1.385 -8.550 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.538 2.710 -10.397 1.00 0.00 H new ATOM 0 HA3 GLY A 47 13.016 1.365 -11.414 1.00 0.00 H new ATOM 757 N GLY A 48 10.157 2.580 -11.056 1.00 0.00 N ATOM 758 CA GLY A 48 8.775 2.520 -11.479 1.00 0.00 C ATOM 759 C GLY A 48 7.909 3.530 -10.761 1.00 0.00 C ATOM 760 O GLY A 48 8.356 4.173 -9.807 1.00 0.00 O ATOM 0 H GLY A 48 10.478 3.503 -10.764 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.719 2.695 -12.553 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.386 1.518 -11.299 1.00 0.00 H new ATOM 764 N LEU A 49 6.671 3.668 -11.215 1.00 0.00 N ATOM 765 CA LEU A 49 5.738 4.611 -10.617 1.00 0.00 C ATOM 766 C LEU A 49 5.042 3.982 -9.417 1.00 0.00 C ATOM 767 O LEU A 49 5.003 2.757 -9.282 1.00 0.00 O ATOM 768 CB LEU A 49 4.697 5.063 -11.643 1.00 0.00 C ATOM 769 CG LEU A 49 5.260 5.784 -12.871 1.00 0.00 C ATOM 770 CD1 LEU A 49 4.136 6.175 -13.816 1.00 0.00 C ATOM 771 CD2 LEU A 49 6.057 7.013 -12.454 1.00 0.00 C ATOM 0 H LEU A 49 6.289 3.137 -11.998 1.00 0.00 H new ATOM 0 HA LEU A 49 6.302 5.482 -10.283 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.139 4.189 -11.979 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.986 5.724 -11.148 1.00 0.00 H new ATOM 0 HG LEU A 49 5.931 5.102 -13.393 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.552 6.687 -14.684 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.606 5.280 -14.142 1.00 0.00 H new ATOM 0 HD13 LEU A 49 3.442 6.840 -13.301 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.448 7.511 -13.341 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.409 7.699 -11.909 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.885 6.710 -11.813 1.00 0.00 H new ATOM 783 N GLU A 50 4.497 4.825 -8.558 1.00 0.00 N ATOM 784 CA GLU A 50 3.828 4.375 -7.345 1.00 0.00 C ATOM 785 C GLU A 50 2.566 3.581 -7.665 1.00 0.00 C ATOM 786 O GLU A 50 1.839 3.897 -8.608 1.00 0.00 O ATOM 787 CB GLU A 50 3.449 5.577 -6.491 1.00 0.00 C ATOM 788 CG GLU A 50 4.630 6.406 -6.029 1.00 0.00 C ATOM 789 CD GLU A 50 4.205 7.785 -5.584 1.00 0.00 C ATOM 790 OE1 GLU A 50 3.771 7.938 -4.424 1.00 0.00 O ATOM 791 OE2 GLU A 50 4.281 8.721 -6.406 1.00 0.00 O ATOM 0 H GLU A 50 4.504 5.838 -8.679 1.00 0.00 H new ATOM 0 HA GLU A 50 4.519 3.728 -6.805 1.00 0.00 H new ATOM 0 HB2 GLU A 50 2.772 6.214 -7.060 1.00 0.00 H new ATOM 0 HB3 GLU A 50 2.899 5.229 -5.617 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.132 5.897 -5.206 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.353 6.492 -6.840 1.00 0.00 H new ATOM 798 N LYS A 51 2.313 2.553 -6.872 1.00 0.00 N ATOM 799 CA LYS A 51 1.077 1.801 -6.976 1.00 0.00 C ATOM 800 C LYS A 51 0.116 2.246 -5.885 1.00 0.00 C ATOM 801 O LYS A 51 0.319 1.955 -4.707 1.00 0.00 O ATOM 802 CB LYS A 51 1.332 0.294 -6.874 1.00 0.00 C ATOM 803 CG LYS A 51 1.880 -0.324 -8.150 1.00 0.00 C ATOM 804 CD LYS A 51 2.000 -1.836 -8.029 1.00 0.00 C ATOM 805 CE LYS A 51 2.318 -2.485 -9.368 1.00 0.00 C ATOM 806 NZ LYS A 51 3.635 -2.050 -9.906 1.00 0.00 N ATOM 0 H LYS A 51 2.950 2.221 -6.148 1.00 0.00 H new ATOM 0 HA LYS A 51 0.636 1.998 -7.953 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.034 0.108 -6.061 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.400 -0.206 -6.611 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.226 -0.075 -8.986 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.858 0.103 -8.372 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.782 -2.083 -7.310 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.068 -2.245 -7.639 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.314 -3.569 -9.254 1.00 0.00 H new ATOM 0 HE3 LYS A 51 1.535 -2.237 -10.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.832 -2.556 -10.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.615 -1.026 -10.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.381 -2.264 -9.213 1.00 0.00 H new ATOM 820 N THR A 52 -0.907 2.984 -6.277 1.00 0.00 N ATOM 821 CA THR A 52 -1.891 3.480 -5.334 1.00 0.00 C ATOM 822 C THR A 52 -3.069 2.512 -5.239 1.00 0.00 C ATOM 823 O THR A 52 -3.724 2.222 -6.240 1.00 0.00 O ATOM 824 CB THR A 52 -2.388 4.874 -5.759 1.00 0.00 C ATOM 825 OG1 THR A 52 -1.264 5.717 -6.062 1.00 0.00 O ATOM 826 CG2 THR A 52 -3.220 5.517 -4.659 1.00 0.00 C ATOM 0 H THR A 52 -1.078 3.253 -7.246 1.00 0.00 H new ATOM 0 HA THR A 52 -1.420 3.560 -4.354 1.00 0.00 H new ATOM 0 HB THR A 52 -3.014 4.758 -6.643 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.583 6.603 -6.334 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.558 6.500 -4.986 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.085 4.890 -4.443 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.614 5.622 -3.759 1.00 0.00 H new ATOM 834 N PHE A 53 -3.320 2.000 -4.040 1.00 0.00 N ATOM 835 CA PHE A 53 -4.409 1.055 -3.828 1.00 0.00 C ATOM 836 C PHE A 53 -5.496 1.661 -2.952 1.00 0.00 C ATOM 837 O PHE A 53 -5.206 2.334 -1.961 1.00 0.00 O ATOM 838 CB PHE A 53 -3.892 -0.243 -3.201 1.00 0.00 C ATOM 839 CG PHE A 53 -3.069 -1.082 -4.139 1.00 0.00 C ATOM 840 CD1 PHE A 53 -3.684 -1.917 -5.059 1.00 0.00 C ATOM 841 CD2 PHE A 53 -1.686 -1.039 -4.101 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.934 -2.692 -5.923 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.930 -1.812 -4.962 1.00 0.00 C ATOM 844 CZ PHE A 53 -1.555 -2.640 -5.875 1.00 0.00 C ATOM 0 H PHE A 53 -2.785 2.223 -3.201 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.839 0.824 -4.803 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.292 0.001 -2.325 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.741 -0.831 -2.852 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.762 -1.962 -5.101 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.192 -0.394 -3.390 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -3.426 -3.338 -6.635 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.148 -1.769 -4.921 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.967 -3.245 -6.549 1.00 0.00 H new ATOM 854 N ARG A 54 -6.742 1.412 -3.332 1.00 0.00 N ATOM 855 CA ARG A 54 -7.899 1.935 -2.613 1.00 0.00 C ATOM 856 C ARG A 54 -8.104 1.183 -1.302 1.00 0.00 C ATOM 857 O ARG A 54 -8.187 -0.046 -1.290 1.00 0.00 O ATOM 858 CB ARG A 54 -9.149 1.806 -3.489 1.00 0.00 C ATOM 859 CG ARG A 54 -10.422 2.328 -2.841 1.00 0.00 C ATOM 860 CD ARG A 54 -11.643 1.971 -3.671 1.00 0.00 C ATOM 861 NE ARG A 54 -11.788 0.522 -3.823 1.00 0.00 N ATOM 862 CZ ARG A 54 -12.334 -0.072 -4.884 1.00 0.00 C ATOM 863 NH1 ARG A 54 -12.801 0.655 -5.893 1.00 0.00 N ATOM 864 NH2 ARG A 54 -12.408 -1.398 -4.932 1.00 0.00 N ATOM 0 H ARG A 54 -6.980 0.844 -4.145 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.722 2.986 -2.383 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.982 2.345 -4.422 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.291 0.757 -3.748 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.523 1.908 -1.840 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.359 3.410 -2.728 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.537 2.379 -3.198 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -11.563 2.434 -4.654 1.00 0.00 H new ATOM 0 HE ARG A 54 -11.449 -0.072 -3.067 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.743 1.673 -5.858 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.218 0.195 -6.703 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -12.048 -1.957 -4.159 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -12.825 -1.857 -5.742 1.00 0.00 H new ATOM 878 N LEU A 55 -8.195 1.923 -0.209 1.00 0.00 N ATOM 879 CA LEU A 55 -8.359 1.326 1.106 1.00 0.00 C ATOM 880 C LEU A 55 -9.606 1.862 1.799 1.00 0.00 C ATOM 881 O LEU A 55 -10.146 2.902 1.419 1.00 0.00 O ATOM 882 CB LEU A 55 -7.130 1.617 1.968 1.00 0.00 C ATOM 883 CG LEU A 55 -5.825 0.984 1.482 1.00 0.00 C ATOM 884 CD1 LEU A 55 -4.670 1.409 2.372 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.943 -0.534 1.455 1.00 0.00 C ATOM 0 H LEU A 55 -8.158 2.942 -0.207 1.00 0.00 H new ATOM 0 HA LEU A 55 -8.470 0.249 0.977 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.992 2.697 2.022 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -7.327 1.269 2.982 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.630 1.331 0.467 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.748 0.951 2.015 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.570 2.494 2.346 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.862 1.087 3.396 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -5.005 -0.966 1.107 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.160 -0.900 2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.749 -0.824 0.781 1.00 0.00 H new ATOM 897 N GLN A 56 -10.068 1.132 2.802 1.00 0.00 N ATOM 898 CA GLN A 56 -11.166 1.588 3.637 1.00 0.00 C ATOM 899 C GLN A 56 -10.615 2.294 4.875 1.00 0.00 C ATOM 900 O GLN A 56 -9.401 2.321 5.089 1.00 0.00 O ATOM 901 CB GLN A 56 -12.059 0.410 4.036 1.00 0.00 C ATOM 902 CG GLN A 56 -12.712 -0.280 2.848 1.00 0.00 C ATOM 903 CD GLN A 56 -13.584 -1.452 3.252 1.00 0.00 C ATOM 904 OE1 GLN A 56 -13.335 -2.115 4.261 1.00 0.00 O ATOM 905 NE2 GLN A 56 -14.615 -1.724 2.465 1.00 0.00 N ATOM 0 H GLN A 56 -9.697 0.217 3.058 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.773 2.295 3.072 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -11.464 -0.318 4.588 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.836 0.765 4.713 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -13.316 0.444 2.301 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -11.937 -0.629 2.166 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -14.790 -1.153 1.638 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -15.234 -2.504 2.686 1.00 0.00 H new ATOM 914 N ALA A 57 -11.506 2.844 5.693 1.00 0.00 N ATOM 915 CA ALA A 57 -11.107 3.662 6.836 1.00 0.00 C ATOM 916 C ALA A 57 -10.213 2.896 7.810 1.00 0.00 C ATOM 917 O ALA A 57 -9.120 3.352 8.156 1.00 0.00 O ATOM 918 CB ALA A 57 -12.336 4.194 7.557 1.00 0.00 C ATOM 0 H ALA A 57 -12.515 2.738 5.586 1.00 0.00 H new ATOM 0 HA ALA A 57 -10.524 4.498 6.449 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -12.025 4.802 8.407 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -12.925 4.803 6.871 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.940 3.359 7.911 1.00 0.00 H new ATOM 924 N GLN A 58 -10.672 1.727 8.243 1.00 0.00 N ATOM 925 CA GLN A 58 -9.934 0.937 9.222 1.00 0.00 C ATOM 926 C GLN A 58 -8.620 0.426 8.638 1.00 0.00 C ATOM 927 O GLN A 58 -7.627 0.294 9.352 1.00 0.00 O ATOM 928 CB GLN A 58 -10.790 -0.228 9.729 1.00 0.00 C ATOM 929 CG GLN A 58 -10.127 -1.046 10.830 1.00 0.00 C ATOM 930 CD GLN A 58 -9.632 -0.189 11.985 1.00 0.00 C ATOM 931 OE1 GLN A 58 -10.184 0.873 12.272 1.00 0.00 O ATOM 932 NE2 GLN A 58 -8.583 -0.645 12.650 1.00 0.00 N ATOM 0 H GLN A 58 -11.548 1.307 7.933 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.696 1.584 10.067 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.737 0.164 10.101 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -11.024 -0.886 8.892 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -10.837 -1.781 11.208 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -9.288 -1.600 10.409 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -8.154 -1.530 12.381 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -8.203 -0.111 13.432 1.00 0.00 H new ATOM 941 N GLN A 59 -8.609 0.162 7.336 1.00 0.00 N ATOM 942 CA GLN A 59 -7.399 -0.302 6.669 1.00 0.00 C ATOM 943 C GLN A 59 -6.352 0.804 6.661 1.00 0.00 C ATOM 944 O GLN A 59 -5.180 0.568 6.952 1.00 0.00 O ATOM 945 CB GLN A 59 -7.700 -0.741 5.236 1.00 0.00 C ATOM 946 CG GLN A 59 -8.757 -1.827 5.135 1.00 0.00 C ATOM 947 CD GLN A 59 -8.943 -2.318 3.716 1.00 0.00 C ATOM 948 OE1 GLN A 59 -9.737 -1.765 2.956 1.00 0.00 O ATOM 949 NE2 GLN A 59 -8.221 -3.363 3.350 1.00 0.00 N ATOM 0 H GLN A 59 -9.420 0.261 6.725 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.014 -1.161 7.219 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -8.027 0.126 4.662 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.780 -1.099 4.775 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -8.476 -2.665 5.773 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -9.705 -1.444 5.512 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -7.574 -3.792 4.011 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -8.311 -3.740 2.406 1.00 0.00 H new ATOM 958 N TYR A 60 -6.794 2.018 6.351 1.00 0.00 N ATOM 959 CA TYR A 60 -5.909 3.176 6.324 1.00 0.00 C ATOM 960 C TYR A 60 -5.325 3.459 7.709 1.00 0.00 C ATOM 961 O TYR A 60 -4.218 3.977 7.826 1.00 0.00 O ATOM 962 CB TYR A 60 -6.659 4.406 5.799 1.00 0.00 C ATOM 963 CG TYR A 60 -5.854 5.683 5.886 1.00 0.00 C ATOM 964 CD1 TYR A 60 -4.807 5.929 5.007 1.00 0.00 C ATOM 965 CD2 TYR A 60 -6.127 6.631 6.863 1.00 0.00 C ATOM 966 CE1 TYR A 60 -4.056 7.083 5.101 1.00 0.00 C ATOM 967 CE2 TYR A 60 -5.385 7.789 6.959 1.00 0.00 C ATOM 968 CZ TYR A 60 -4.349 8.010 6.078 1.00 0.00 C ATOM 969 OH TYR A 60 -3.597 9.156 6.186 1.00 0.00 O ATOM 0 H TYR A 60 -7.764 2.226 6.114 1.00 0.00 H new ATOM 0 HA TYR A 60 -5.082 2.953 5.650 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -6.942 4.234 4.761 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -7.582 4.528 6.365 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -4.577 5.206 4.238 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -6.934 6.458 7.559 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -3.243 7.259 4.412 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -5.615 8.519 7.721 1.00 0.00 H new ATOM 0 HH TYR A 60 -3.937 9.702 6.925 1.00 0.00 H new ATOM 979 N HIS A 61 -6.067 3.102 8.755 1.00 0.00 N ATOM 980 CA HIS A 61 -5.604 3.316 10.130 1.00 0.00 C ATOM 981 C HIS A 61 -4.301 2.562 10.397 1.00 0.00 C ATOM 982 O HIS A 61 -3.477 2.995 11.205 1.00 0.00 O ATOM 983 CB HIS A 61 -6.671 2.888 11.147 1.00 0.00 C ATOM 984 CG HIS A 61 -7.870 3.788 11.190 1.00 0.00 C ATOM 985 ND1 HIS A 61 -9.103 3.386 11.665 1.00 0.00 N ATOM 986 CD2 HIS A 61 -8.016 5.083 10.822 1.00 0.00 C ATOM 987 CE1 HIS A 61 -9.952 4.394 11.585 1.00 0.00 C ATOM 988 NE2 HIS A 61 -9.318 5.434 11.077 1.00 0.00 N ATOM 0 H HIS A 61 -6.986 2.666 8.681 1.00 0.00 H new ATOM 0 HA HIS A 61 -5.419 4.384 10.247 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -6.998 1.876 10.910 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -6.220 2.854 12.139 1.00 0.00 H new ATOM 0 HD1 HIS A 61 -9.323 2.456 12.022 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -7.250 5.721 10.405 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -10.989 4.371 11.885 1.00 0.00 H new ATOM 997 N ALA A 62 -4.113 1.444 9.708 1.00 0.00 N ATOM 998 CA ALA A 62 -2.912 0.637 9.876 1.00 0.00 C ATOM 999 C ALA A 62 -1.788 1.136 8.973 1.00 0.00 C ATOM 1000 O ALA A 62 -0.607 1.002 9.298 1.00 0.00 O ATOM 1001 CB ALA A 62 -3.216 -0.825 9.591 1.00 0.00 C ATOM 0 H ALA A 62 -4.777 1.075 9.027 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.579 0.730 10.910 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.310 -1.417 9.720 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.982 -1.179 10.281 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.574 -0.929 8.567 1.00 0.00 H new ATOM 1007 N LEU A 63 -2.162 1.722 7.842 1.00 0.00 N ATOM 1008 CA LEU A 63 -1.189 2.214 6.877 1.00 0.00 C ATOM 1009 C LEU A 63 -0.498 3.470 7.388 1.00 0.00 C ATOM 1010 O LEU A 63 -1.077 4.558 7.407 1.00 0.00 O ATOM 1011 CB LEU A 63 -1.850 2.485 5.520 1.00 0.00 C ATOM 1012 CG LEU A 63 -1.789 1.327 4.519 1.00 0.00 C ATOM 1013 CD1 LEU A 63 -0.344 1.001 4.174 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -2.496 0.094 5.065 1.00 0.00 C ATOM 0 H LEU A 63 -3.134 1.868 7.571 1.00 0.00 H new ATOM 0 HA LEU A 63 -0.435 1.438 6.744 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -2.896 2.743 5.689 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -1.375 3.357 5.071 1.00 0.00 H new ATOM 0 HG LEU A 63 -2.305 1.637 3.610 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.317 0.176 3.462 1.00 0.00 H new ATOM 0 HD12 LEU A 63 0.131 1.877 3.733 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.191 0.716 5.080 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -2.437 -0.713 4.334 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -2.016 -0.220 5.992 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -3.542 0.331 5.261 1.00 0.00 H new ATOM 1026 N THR A 64 0.744 3.307 7.804 1.00 0.00 N ATOM 1027 CA THR A 64 1.526 4.406 8.328 1.00 0.00 C ATOM 1028 C THR A 64 2.460 4.957 7.252 1.00 0.00 C ATOM 1029 O THR A 64 3.308 4.236 6.725 1.00 0.00 O ATOM 1030 CB THR A 64 2.341 3.949 9.554 1.00 0.00 C ATOM 1031 OG1 THR A 64 1.476 3.277 10.483 1.00 0.00 O ATOM 1032 CG2 THR A 64 3.005 5.132 10.242 1.00 0.00 C ATOM 0 H THR A 64 1.235 2.413 7.788 1.00 0.00 H new ATOM 0 HA THR A 64 0.843 5.198 8.637 1.00 0.00 H new ATOM 0 HB THR A 64 3.121 3.268 9.213 1.00 0.00 H new ATOM 0 HG1 THR A 64 1.995 2.985 11.261 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.573 4.780 11.103 1.00 0.00 H new ATOM 0 HG22 THR A 64 3.677 5.629 9.543 1.00 0.00 H new ATOM 0 HG23 THR A 64 2.241 5.835 10.574 1.00 0.00 H new ATOM 1040 N VAL A 65 2.280 6.225 6.910 1.00 0.00 N ATOM 1041 CA VAL A 65 3.107 6.873 5.898 1.00 0.00 C ATOM 1042 C VAL A 65 4.571 6.925 6.332 1.00 0.00 C ATOM 1043 O VAL A 65 4.885 7.301 7.463 1.00 0.00 O ATOM 1044 CB VAL A 65 2.591 8.296 5.589 1.00 0.00 C ATOM 1045 CG1 VAL A 65 3.577 9.067 4.721 1.00 0.00 C ATOM 1046 CG2 VAL A 65 1.238 8.217 4.903 1.00 0.00 C ATOM 0 H VAL A 65 1.567 6.828 7.319 1.00 0.00 H new ATOM 0 HA VAL A 65 3.040 6.276 4.989 1.00 0.00 H new ATOM 0 HB VAL A 65 2.487 8.832 6.532 1.00 0.00 H new ATOM 0 HG11 VAL A 65 3.184 10.064 4.522 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.531 9.150 5.241 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.722 8.539 3.778 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.880 9.224 4.688 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.334 7.659 3.971 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.528 7.711 5.557 1.00 0.00 H new ATOM 1056 N GLY A 66 5.453 6.521 5.424 1.00 0.00 N ATOM 1057 CA GLY A 66 6.875 6.494 5.709 1.00 0.00 C ATOM 1058 C GLY A 66 7.324 5.154 6.251 1.00 0.00 C ATOM 1059 O GLY A 66 8.511 4.817 6.202 1.00 0.00 O ATOM 0 H GLY A 66 5.204 6.209 4.486 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.431 6.721 4.799 1.00 0.00 H new ATOM 0 HA3 GLY A 66 7.114 7.275 6.431 1.00 0.00 H new ATOM 1063 N ASP A 67 6.375 4.377 6.753 1.00 0.00 N ATOM 1064 CA ASP A 67 6.695 3.087 7.346 1.00 0.00 C ATOM 1065 C ASP A 67 6.880 2.045 6.253 1.00 0.00 C ATOM 1066 O ASP A 67 5.919 1.446 5.774 1.00 0.00 O ATOM 1067 CB ASP A 67 5.604 2.652 8.327 1.00 0.00 C ATOM 1068 CG ASP A 67 6.081 1.575 9.282 1.00 0.00 C ATOM 1069 OD1 ASP A 67 6.824 1.913 10.231 1.00 0.00 O ATOM 1070 OD2 ASP A 67 5.699 0.399 9.107 1.00 0.00 O ATOM 0 H ASP A 67 5.383 4.615 6.762 1.00 0.00 H new ATOM 0 HA ASP A 67 7.627 3.182 7.903 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.267 3.517 8.898 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.743 2.284 7.769 1.00 0.00 H new ATOM 1075 N GLN A 68 8.122 1.898 5.813 1.00 0.00 N ATOM 1076 CA GLN A 68 8.471 0.918 4.789 1.00 0.00 C ATOM 1077 C GLN A 68 8.241 -0.504 5.291 1.00 0.00 C ATOM 1078 O GLN A 68 8.587 -0.837 6.429 1.00 0.00 O ATOM 1079 CB GLN A 68 9.933 1.083 4.375 1.00 0.00 C ATOM 1080 CG GLN A 68 10.272 2.477 3.871 1.00 0.00 C ATOM 1081 CD GLN A 68 11.724 2.614 3.455 1.00 0.00 C ATOM 1082 OE1 GLN A 68 12.054 3.402 2.574 1.00 0.00 O ATOM 1083 NE2 GLN A 68 12.604 1.850 4.087 1.00 0.00 N ATOM 0 H GLN A 68 8.911 2.449 6.151 1.00 0.00 H new ATOM 0 HA GLN A 68 7.828 1.092 3.926 1.00 0.00 H new ATOM 0 HB2 GLN A 68 10.571 0.849 5.227 1.00 0.00 H new ATOM 0 HB3 GLN A 68 10.165 0.358 3.595 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.631 2.717 3.023 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.052 3.204 4.652 1.00 0.00 H new ATOM 0 HE21 GLN A 68 12.291 1.207 4.814 1.00 0.00 H new ATOM 0 HE22 GLN A 68 13.594 1.906 3.846 1.00 0.00 H new ATOM 1092 N GLY A 69 7.687 -1.344 4.429 1.00 0.00 N ATOM 1093 CA GLY A 69 7.390 -2.705 4.809 1.00 0.00 C ATOM 1094 C GLY A 69 7.193 -3.609 3.613 1.00 0.00 C ATOM 1095 O GLY A 69 7.312 -3.169 2.470 1.00 0.00 O ATOM 0 H GLY A 69 7.438 -1.104 3.470 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.202 -3.093 5.424 1.00 0.00 H new ATOM 0 HA3 GLY A 69 6.490 -2.719 5.424 1.00 0.00 H new ATOM 1099 N THR A 70 6.875 -4.866 3.873 1.00 0.00 N ATOM 1100 CA THR A 70 6.776 -5.864 2.822 1.00 0.00 C ATOM 1101 C THR A 70 5.353 -5.932 2.270 1.00 0.00 C ATOM 1102 O THR A 70 4.377 -5.865 3.020 1.00 0.00 O ATOM 1103 CB THR A 70 7.193 -7.253 3.349 1.00 0.00 C ATOM 1104 OG1 THR A 70 8.417 -7.142 4.091 1.00 0.00 O ATOM 1105 CG2 THR A 70 7.383 -8.240 2.206 1.00 0.00 C ATOM 0 H THR A 70 6.680 -5.221 4.809 1.00 0.00 H new ATOM 0 HA THR A 70 7.452 -5.570 2.019 1.00 0.00 H new ATOM 0 HB THR A 70 6.398 -7.623 3.996 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.678 -8.025 4.426 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.677 -9.210 2.608 1.00 0.00 H new ATOM 0 HG22 THR A 70 6.448 -8.343 1.655 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.161 -7.875 1.535 1.00 0.00 H new ATOM 1113 N LEU A 71 5.244 -6.084 0.960 1.00 0.00 N ATOM 1114 CA LEU A 71 3.955 -6.132 0.297 1.00 0.00 C ATOM 1115 C LEU A 71 3.759 -7.485 -0.373 1.00 0.00 C ATOM 1116 O LEU A 71 4.619 -7.957 -1.118 1.00 0.00 O ATOM 1117 CB LEU A 71 3.858 -5.010 -0.742 1.00 0.00 C ATOM 1118 CG LEU A 71 2.549 -4.954 -1.535 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.372 -4.699 -0.609 1.00 0.00 C ATOM 1120 CD2 LEU A 71 2.625 -3.879 -2.609 1.00 0.00 C ATOM 0 H LEU A 71 6.042 -6.177 0.332 1.00 0.00 H new ATOM 0 HA LEU A 71 3.171 -5.993 1.041 1.00 0.00 H new ATOM 0 HB2 LEU A 71 3.995 -4.056 -0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.684 -5.118 -1.445 1.00 0.00 H new ATOM 0 HG LEU A 71 2.399 -5.919 -2.020 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.452 -4.663 -1.192 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.306 -5.502 0.125 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.513 -3.749 -0.094 1.00 0.00 H new ATOM 0 HD21 LEU A 71 1.687 -3.852 -3.164 1.00 0.00 H new ATOM 0 HD22 LEU A 71 2.798 -2.910 -2.142 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.444 -4.104 -3.292 1.00 0.00 H new ATOM 1132 N SER A 72 2.629 -8.104 -0.077 1.00 0.00 N ATOM 1133 CA SER A 72 2.276 -9.401 -0.621 1.00 0.00 C ATOM 1134 C SER A 72 1.310 -9.220 -1.786 1.00 0.00 C ATOM 1135 O SER A 72 0.117 -8.972 -1.584 1.00 0.00 O ATOM 1136 CB SER A 72 1.641 -10.250 0.487 1.00 0.00 C ATOM 1137 OG SER A 72 1.243 -11.525 0.022 1.00 0.00 O ATOM 0 H SER A 72 1.926 -7.716 0.553 1.00 0.00 H new ATOM 0 HA SER A 72 3.167 -9.910 -0.990 1.00 0.00 H new ATOM 0 HB2 SER A 72 2.353 -10.369 1.304 1.00 0.00 H new ATOM 0 HB3 SER A 72 0.775 -9.726 0.892 1.00 0.00 H new ATOM 0 HG SER A 72 0.845 -12.033 0.760 1.00 0.00 H new ATOM 1143 N TYR A 73 1.823 -9.302 -3.005 1.00 0.00 N ATOM 1144 CA TYR A 73 0.982 -9.170 -4.179 1.00 0.00 C ATOM 1145 C TYR A 73 1.273 -10.282 -5.175 1.00 0.00 C ATOM 1146 O TYR A 73 2.414 -10.723 -5.323 1.00 0.00 O ATOM 1147 CB TYR A 73 1.153 -7.787 -4.837 1.00 0.00 C ATOM 1148 CG TYR A 73 2.523 -7.524 -5.441 1.00 0.00 C ATOM 1149 CD1 TYR A 73 3.580 -7.073 -4.658 1.00 0.00 C ATOM 1150 CD2 TYR A 73 2.753 -7.714 -6.799 1.00 0.00 C ATOM 1151 CE1 TYR A 73 4.825 -6.826 -5.210 1.00 0.00 C ATOM 1152 CE2 TYR A 73 3.994 -7.470 -7.358 1.00 0.00 C ATOM 1153 CZ TYR A 73 5.027 -7.026 -6.559 1.00 0.00 C ATOM 1154 OH TYR A 73 6.270 -6.786 -7.112 1.00 0.00 O ATOM 0 H TYR A 73 2.811 -9.458 -3.203 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.056 -9.259 -3.859 1.00 0.00 H new ATOM 0 HB2 TYR A 73 0.402 -7.679 -5.619 1.00 0.00 H new ATOM 0 HB3 TYR A 73 0.949 -7.019 -4.091 1.00 0.00 H new ATOM 0 HD1 TYR A 73 3.427 -6.913 -3.601 1.00 0.00 H new ATOM 0 HD2 TYR A 73 1.947 -8.059 -7.429 1.00 0.00 H new ATOM 0 HE1 TYR A 73 5.635 -6.478 -4.586 1.00 0.00 H new ATOM 0 HE2 TYR A 73 4.154 -7.626 -8.415 1.00 0.00 H new ATOM 0 HH TYR A 73 6.243 -6.977 -8.073 1.00 0.00 H new ATOM 1164 N LYS A 74 0.227 -10.755 -5.829 1.00 0.00 N ATOM 1165 CA LYS A 74 0.361 -11.759 -6.869 1.00 0.00 C ATOM 1166 C LYS A 74 -0.532 -11.371 -8.033 1.00 0.00 C ATOM 1167 O LYS A 74 -1.758 -11.399 -7.919 1.00 0.00 O ATOM 1168 CB LYS A 74 -0.019 -13.147 -6.341 1.00 0.00 C ATOM 1169 CG LYS A 74 0.235 -14.268 -7.339 1.00 0.00 C ATOM 1170 CD LYS A 74 -0.238 -15.610 -6.806 1.00 0.00 C ATOM 1171 CE LYS A 74 0.580 -16.052 -5.604 1.00 0.00 C ATOM 1172 NZ LYS A 74 0.076 -17.325 -5.028 1.00 0.00 N ATOM 0 H LYS A 74 -0.733 -10.456 -5.656 1.00 0.00 H new ATOM 0 HA LYS A 74 1.399 -11.806 -7.197 1.00 0.00 H new ATOM 0 HB2 LYS A 74 0.546 -13.347 -5.430 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -1.074 -13.147 -6.068 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -0.278 -14.046 -8.275 1.00 0.00 H new ATOM 0 HG3 LYS A 74 1.300 -14.321 -7.565 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -1.289 -15.541 -6.527 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -0.166 -16.361 -7.593 1.00 0.00 H new ATOM 0 HE2 LYS A 74 1.622 -16.175 -5.899 1.00 0.00 H new ATOM 0 HE3 LYS A 74 0.555 -15.273 -4.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 0.661 -17.592 -4.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -0.910 -17.201 -4.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 0.124 -18.075 -5.747 1.00 0.00 H new ATOM 1186 N GLY A 75 0.089 -10.986 -9.137 1.00 0.00 N ATOM 1187 CA GLY A 75 -0.663 -10.439 -10.242 1.00 0.00 C ATOM 1188 C GLY A 75 -0.973 -8.976 -10.006 1.00 0.00 C ATOM 1189 O GLY A 75 -0.066 -8.148 -9.925 1.00 0.00 O ATOM 0 H GLY A 75 1.096 -11.043 -9.286 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -0.095 -10.551 -11.166 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -1.591 -10.997 -10.368 1.00 0.00 H new ATOM 1193 N THR A 76 -2.248 -8.657 -9.862 1.00 0.00 N ATOM 1194 CA THR A 76 -2.651 -7.287 -9.603 1.00 0.00 C ATOM 1195 C THR A 76 -3.525 -7.203 -8.355 1.00 0.00 C ATOM 1196 O THR A 76 -3.882 -6.109 -7.909 1.00 0.00 O ATOM 1197 CB THR A 76 -3.405 -6.678 -10.808 1.00 0.00 C ATOM 1198 OG1 THR A 76 -3.685 -5.293 -10.561 1.00 0.00 O ATOM 1199 CG2 THR A 76 -4.708 -7.424 -11.076 1.00 0.00 C ATOM 0 H THR A 76 -3.017 -9.324 -9.920 1.00 0.00 H new ATOM 0 HA THR A 76 -1.740 -6.711 -9.440 1.00 0.00 H new ATOM 0 HB THR A 76 -2.768 -6.772 -11.687 1.00 0.00 H new ATOM 0 HG1 THR A 76 -3.756 -5.141 -9.596 1.00 0.00 H new ATOM 0 HG21 THR A 76 -5.216 -6.974 -11.929 1.00 0.00 H new ATOM 0 HG22 THR A 76 -4.490 -8.470 -11.294 1.00 0.00 H new ATOM 0 HG23 THR A 76 -5.350 -7.363 -10.197 1.00 0.00 H new ATOM 1207 N ARG A 77 -3.868 -8.353 -7.786 1.00 0.00 N ATOM 1208 CA ARG A 77 -4.716 -8.380 -6.609 1.00 0.00 C ATOM 1209 C ARG A 77 -3.894 -8.229 -5.336 1.00 0.00 C ATOM 1210 O ARG A 77 -2.878 -8.904 -5.147 1.00 0.00 O ATOM 1211 CB ARG A 77 -5.544 -9.669 -6.546 1.00 0.00 C ATOM 1212 CG ARG A 77 -6.417 -9.746 -5.305 1.00 0.00 C ATOM 1213 CD ARG A 77 -7.306 -10.980 -5.291 1.00 0.00 C ATOM 1214 NE ARG A 77 -8.070 -11.063 -4.047 1.00 0.00 N ATOM 1215 CZ ARG A 77 -9.391 -11.230 -3.984 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -10.103 -11.395 -5.091 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -10.001 -11.233 -2.806 1.00 0.00 N ATOM 0 H ARG A 77 -3.573 -9.270 -8.120 1.00 0.00 H new ATOM 0 HA ARG A 77 -5.399 -7.534 -6.686 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -6.174 -9.735 -7.433 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.873 -10.528 -6.567 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -5.783 -9.750 -4.419 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -7.040 -8.853 -5.247 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -7.989 -10.950 -6.140 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -6.694 -11.875 -5.406 1.00 0.00 H new ATOM 0 HE ARG A 77 -7.558 -10.988 -3.168 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -9.640 -11.395 -6.000 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -11.113 -11.522 -5.033 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -9.459 -11.108 -1.951 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -11.012 -11.361 -2.755 1.00 0.00 H new ATOM 1231 N PHE A 78 -4.342 -7.325 -4.478 1.00 0.00 N ATOM 1232 CA PHE A 78 -3.734 -7.120 -3.174 1.00 0.00 C ATOM 1233 C PHE A 78 -3.998 -8.331 -2.282 1.00 0.00 C ATOM 1234 O PHE A 78 -5.144 -8.610 -1.921 1.00 0.00 O ATOM 1235 CB PHE A 78 -4.312 -5.847 -2.541 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.732 -5.492 -1.200 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -2.570 -4.743 -1.111 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -4.357 -5.894 -0.030 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -2.041 -4.404 0.120 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -3.833 -5.557 1.203 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.673 -4.812 1.278 1.00 0.00 C ATOM 0 H PHE A 78 -5.137 -6.714 -4.667 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.656 -7.003 -3.285 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -4.151 -5.013 -3.224 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -5.390 -5.968 -2.435 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -2.072 -4.420 -2.013 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -5.264 -6.478 -0.083 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -1.134 -3.820 0.176 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -4.330 -5.876 2.107 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.261 -4.549 2.241 1.00 0.00 H new ATOM 1251 N VAL A 79 -2.943 -9.061 -1.954 1.00 0.00 N ATOM 1252 CA VAL A 79 -3.070 -10.233 -1.100 1.00 0.00 C ATOM 1253 C VAL A 79 -2.979 -9.827 0.367 1.00 0.00 C ATOM 1254 O VAL A 79 -3.859 -10.151 1.164 1.00 0.00 O ATOM 1255 CB VAL A 79 -1.986 -11.289 -1.414 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -2.170 -12.530 -0.552 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -2.007 -11.654 -2.890 1.00 0.00 C ATOM 0 H VAL A 79 -1.992 -8.864 -2.265 1.00 0.00 H new ATOM 0 HA VAL A 79 -4.045 -10.679 -1.298 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.013 -10.856 -1.180 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -1.395 -13.258 -0.792 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -2.097 -12.256 0.500 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -3.150 -12.966 -0.746 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -1.237 -12.399 -3.092 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -2.984 -12.062 -3.150 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -1.816 -10.763 -3.488 1.00 0.00 H new ATOM 1267 N GLY A 80 -1.924 -9.102 0.708 1.00 0.00 N ATOM 1268 CA GLY A 80 -1.746 -8.641 2.070 1.00 0.00 C ATOM 1269 C GLY A 80 -0.587 -7.676 2.191 1.00 0.00 C ATOM 1270 O GLY A 80 0.182 -7.501 1.245 1.00 0.00 O ATOM 0 H GLY A 80 -1.185 -8.824 0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -2.660 -8.155 2.411 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -1.576 -9.496 2.724 1.00 0.00 H new ATOM 1274 N PHE A 81 -0.457 -7.049 3.349 1.00 0.00 N ATOM 1275 CA PHE A 81 0.623 -6.102 3.586 1.00 0.00 C ATOM 1276 C PHE A 81 1.215 -6.323 4.969 1.00 0.00 C ATOM 1277 O PHE A 81 0.513 -6.239 5.976 1.00 0.00 O ATOM 1278 CB PHE A 81 0.117 -4.663 3.445 1.00 0.00 C ATOM 1279 CG PHE A 81 1.188 -3.620 3.614 1.00 0.00 C ATOM 1280 CD1 PHE A 81 2.162 -3.443 2.645 1.00 0.00 C ATOM 1281 CD2 PHE A 81 1.217 -2.814 4.741 1.00 0.00 C ATOM 1282 CE1 PHE A 81 3.144 -2.485 2.795 1.00 0.00 C ATOM 1283 CE2 PHE A 81 2.199 -1.854 4.897 1.00 0.00 C ATOM 1284 CZ PHE A 81 3.163 -1.690 3.924 1.00 0.00 C ATOM 0 H PHE A 81 -1.086 -7.178 4.141 1.00 0.00 H new ATOM 0 HA PHE A 81 1.401 -6.266 2.840 1.00 0.00 H new ATOM 0 HB2 PHE A 81 -0.340 -4.544 2.463 1.00 0.00 H new ATOM 0 HB3 PHE A 81 -0.665 -4.489 4.184 1.00 0.00 H new ATOM 0 HD1 PHE A 81 2.153 -4.063 1.761 1.00 0.00 H new ATOM 0 HD2 PHE A 81 0.464 -2.937 5.506 1.00 0.00 H new ATOM 0 HE1 PHE A 81 3.896 -2.357 2.031 1.00 0.00 H new ATOM 0 HE2 PHE A 81 2.212 -1.233 5.780 1.00 0.00 H new ATOM 0 HZ PHE A 81 3.932 -0.941 4.045 1.00 0.00 H new ATOM 1294 N VAL A 82 2.503 -6.622 5.009 1.00 0.00 N ATOM 1295 CA VAL A 82 3.193 -6.859 6.266 1.00 0.00 C ATOM 1296 C VAL A 82 4.390 -5.925 6.376 1.00 0.00 C ATOM 1297 O VAL A 82 5.474 -6.220 5.871 1.00 0.00 O ATOM 1298 CB VAL A 82 3.670 -8.324 6.402 1.00 0.00 C ATOM 1299 CG1 VAL A 82 4.310 -8.563 7.763 1.00 0.00 C ATOM 1300 CG2 VAL A 82 2.516 -9.293 6.179 1.00 0.00 C ATOM 0 H VAL A 82 3.094 -6.707 4.182 1.00 0.00 H new ATOM 0 HA VAL A 82 2.485 -6.664 7.071 1.00 0.00 H new ATOM 0 HB VAL A 82 4.422 -8.504 5.634 1.00 0.00 H new ATOM 0 HG11 VAL A 82 4.637 -9.600 7.834 1.00 0.00 H new ATOM 0 HG12 VAL A 82 5.169 -7.903 7.882 1.00 0.00 H new ATOM 0 HG13 VAL A 82 3.583 -8.357 8.548 1.00 0.00 H new ATOM 0 HG21 VAL A 82 2.876 -10.317 6.280 1.00 0.00 H new ATOM 0 HG22 VAL A 82 1.737 -9.108 6.919 1.00 0.00 H new ATOM 0 HG23 VAL A 82 2.108 -9.149 5.179 1.00 0.00 H new ATOM 1310 N SER A 83 4.180 -4.786 7.012 1.00 0.00 N ATOM 1311 CA SER A 83 5.233 -3.799 7.158 1.00 0.00 C ATOM 1312 C SER A 83 6.152 -4.182 8.313 1.00 0.00 C ATOM 1313 O SER A 83 6.009 -5.258 8.901 1.00 0.00 O ATOM 1314 CB SER A 83 4.635 -2.407 7.386 1.00 0.00 C ATOM 1315 OG SER A 83 5.619 -1.402 7.223 1.00 0.00 O ATOM 0 H SER A 83 3.290 -4.523 7.435 1.00 0.00 H new ATOM 0 HA SER A 83 5.819 -3.773 6.239 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.818 -2.239 6.685 1.00 0.00 H new ATOM 0 HB3 SER A 83 4.212 -2.348 8.389 1.00 0.00 H new ATOM 0 HG SER A 83 5.727 -0.911 8.064 1.00 0.00 H new