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 64 THR OG1 : rot 106:sc= 0.692 USER MOD Set 1.2: A 83 SER OG : rot -46:sc= 1.39 USER MOD Set 2.1: A 7 LYS NZ :NH3+ -152:sc= -1.3! (180deg=-3.31!) USER MOD Set 2.2: A 73 TYR OH : rot 30:sc= 0.578 USER MOD Set 3.1: A 14 LYS NZ :NH3+ -143:sc= -1.75! (180deg=-5.02!) USER MOD Set 3.2: A 60 TYR OH : rot 180:sc= 0.768 USER MOD Set 4.1: A 13 ASN : amide:sc= -0.198 K(o=2.2,f=-2.1!) USER MOD Set 4.2: A 41 SER OG : rot 131:sc= 1.41 USER MOD Set 4.3: A 52 THR OG1 : rot -89:sc= 1.03 USER MOD Single : A 5 GLN : amide:sc= -0.196 K(o=-0.2,f=-0.7) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot -171:sc= 1.21 USER MOD Single : A 17 LYS NZ :NH3+ 179:sc= 1.24 (180deg=1.17) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 51 LYS NZ :NH3+ -147:sc= -0.914 (180deg=-1.77) USER MOD Single : A 56 GLN : amide:sc= -0.614 K(o=-0.61,f=-3.6!) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 59 GLN : amide:sc= 0.0605 K(o=0.06,f=-5.9!) USER MOD Single : A 61 HIS : no HD1:sc= 0 X(o=0,f=-0.0052) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 34:sc= 0.465 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 3.860 -12.367 -4.515 1.00 0.00 N ATOM 64 CA GLN A 5 5.039 -11.573 -4.792 1.00 0.00 C ATOM 65 C GLN A 5 5.231 -10.531 -3.703 1.00 0.00 C ATOM 66 O GLN A 5 4.413 -9.626 -3.537 1.00 0.00 O ATOM 67 CB GLN A 5 4.937 -10.909 -6.167 1.00 0.00 C ATOM 68 CG GLN A 5 6.217 -10.208 -6.599 1.00 0.00 C ATOM 69 CD GLN A 5 7.407 -11.150 -6.674 1.00 0.00 C ATOM 70 OE1 GLN A 5 7.263 -12.338 -6.958 1.00 0.00 O ATOM 71 NE2 GLN A 5 8.594 -10.624 -6.411 1.00 0.00 N ATOM 0 HA GLN A 5 5.908 -12.231 -4.803 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.678 -11.665 -6.908 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.123 -10.185 -6.152 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.062 -9.747 -7.575 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.440 -9.403 -5.898 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.673 -9.634 -6.179 1.00 0.00 H new ATOM 0 HE22 GLN A 5 9.429 -11.209 -6.440 1.00 0.00 H new ATOM 80 N GLN A 6 6.306 -10.683 -2.949 1.00 0.00 N ATOM 81 CA GLN A 6 6.601 -9.789 -1.848 1.00 0.00 C ATOM 82 C GLN A 6 7.652 -8.769 -2.257 1.00 0.00 C ATOM 83 O GLN A 6 8.740 -9.131 -2.709 1.00 0.00 O ATOM 84 CB GLN A 6 7.084 -10.585 -0.636 1.00 0.00 C ATOM 85 CG GLN A 6 6.086 -11.627 -0.158 1.00 0.00 C ATOM 86 CD GLN A 6 6.609 -12.444 1.006 1.00 0.00 C ATOM 87 OE1 GLN A 6 7.813 -12.662 1.137 1.00 0.00 O ATOM 88 NE2 GLN A 6 5.709 -12.901 1.862 1.00 0.00 N ATOM 0 H GLN A 6 6.993 -11.425 -3.083 1.00 0.00 H new ATOM 0 HA GLN A 6 5.688 -9.258 -1.580 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.022 -11.080 -0.887 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.296 -9.895 0.181 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.162 -11.131 0.138 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.840 -12.294 -0.984 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.720 -12.698 1.718 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.005 -13.456 2.665 1.00 0.00 H new ATOM 97 N LYS A 7 7.318 -7.499 -2.115 1.00 0.00 N ATOM 98 CA LYS A 7 8.235 -6.420 -2.447 1.00 0.00 C ATOM 99 C LYS A 7 8.307 -5.433 -1.294 1.00 0.00 C ATOM 100 O LYS A 7 7.279 -5.067 -0.732 1.00 0.00 O ATOM 101 CB LYS A 7 7.756 -5.697 -3.710 1.00 0.00 C ATOM 102 CG LYS A 7 8.670 -4.568 -4.167 1.00 0.00 C ATOM 103 CD LYS A 7 9.958 -5.085 -4.794 1.00 0.00 C ATOM 104 CE LYS A 7 9.741 -5.590 -6.218 1.00 0.00 C ATOM 105 NZ LYS A 7 8.950 -6.848 -6.271 1.00 0.00 N ATOM 0 H LYS A 7 6.411 -7.186 -1.769 1.00 0.00 H new ATOM 0 HA LYS A 7 9.225 -6.839 -2.627 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.662 -6.423 -4.517 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.760 -5.292 -3.528 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.142 -3.945 -4.889 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.913 -3.933 -3.315 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.702 -4.289 -4.802 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.361 -5.891 -4.181 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.230 -4.821 -6.797 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.709 -5.755 -6.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.215 -7.389 -7.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.145 -7.417 -5.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.936 -6.619 -6.309 1.00 0.00 H new ATOM 119 N GLN A 8 9.510 -5.020 -0.925 1.00 0.00 N ATOM 120 CA GLN A 8 9.656 -3.989 0.087 1.00 0.00 C ATOM 121 C GLN A 8 9.441 -2.625 -0.553 1.00 0.00 C ATOM 122 O GLN A 8 10.216 -2.189 -1.409 1.00 0.00 O ATOM 123 CB GLN A 8 11.023 -4.071 0.766 1.00 0.00 C ATOM 124 CG GLN A 8 11.189 -3.085 1.910 1.00 0.00 C ATOM 125 CD GLN A 8 12.404 -3.379 2.764 1.00 0.00 C ATOM 126 OE1 GLN A 8 13.500 -2.893 2.494 1.00 0.00 O ATOM 127 NE2 GLN A 8 12.217 -4.179 3.802 1.00 0.00 N ATOM 0 H GLN A 8 10.386 -5.377 -1.305 1.00 0.00 H new ATOM 0 HA GLN A 8 8.905 -4.142 0.862 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.173 -5.083 1.143 1.00 0.00 H new ATOM 0 HB3 GLN A 8 11.800 -3.889 0.024 1.00 0.00 H new ATOM 0 HG2 GLN A 8 11.270 -2.076 1.506 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.297 -3.107 2.535 1.00 0.00 H new ATOM 0 HE21 GLN A 8 11.290 -4.561 3.991 1.00 0.00 H new ATOM 0 HE22 GLN A 8 12.999 -4.413 4.413 1.00 0.00 H new ATOM 136 N VAL A 9 8.365 -1.968 -0.154 1.00 0.00 N ATOM 137 CA VAL A 9 7.964 -0.715 -0.767 1.00 0.00 C ATOM 138 C VAL A 9 7.881 0.403 0.260 1.00 0.00 C ATOM 139 O VAL A 9 7.888 0.161 1.470 1.00 0.00 O ATOM 140 CB VAL A 9 6.594 -0.841 -1.473 1.00 0.00 C ATOM 141 CG1 VAL A 9 6.660 -1.847 -2.612 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.508 -1.228 -0.479 1.00 0.00 C ATOM 0 H VAL A 9 7.751 -2.285 0.596 1.00 0.00 H new ATOM 0 HA VAL A 9 8.729 -0.474 -1.505 1.00 0.00 H new ATOM 0 HB VAL A 9 6.342 0.132 -1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.684 -1.917 -3.092 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.401 -1.522 -3.342 1.00 0.00 H new ATOM 0 HG13 VAL A 9 6.942 -2.824 -2.219 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.553 -1.311 -0.998 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.757 -2.186 -0.022 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.435 -0.465 0.296 1.00 0.00 H new ATOM 152 N VAL A 10 7.819 1.624 -0.237 1.00 0.00 N ATOM 153 CA VAL A 10 7.635 2.792 0.601 1.00 0.00 C ATOM 154 C VAL A 10 6.230 3.343 0.421 1.00 0.00 C ATOM 155 O VAL A 10 5.842 3.704 -0.690 1.00 0.00 O ATOM 156 CB VAL A 10 8.633 3.909 0.238 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.516 5.078 1.205 1.00 0.00 C ATOM 158 CG2 VAL A 10 10.055 3.375 0.206 1.00 0.00 C ATOM 0 H VAL A 10 7.895 1.833 -1.232 1.00 0.00 H new ATOM 0 HA VAL A 10 7.801 2.481 1.632 1.00 0.00 H new ATOM 0 HB VAL A 10 8.385 4.271 -0.760 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.231 5.853 0.927 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.506 5.485 1.164 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.728 4.735 2.218 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.741 4.182 -0.052 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.316 2.977 1.186 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.130 2.583 -0.539 1.00 0.00 H new ATOM 168 N VAL A 11 5.459 3.387 1.492 1.00 0.00 N ATOM 169 CA VAL A 11 4.168 4.047 1.441 1.00 0.00 C ATOM 170 C VAL A 11 4.383 5.553 1.477 1.00 0.00 C ATOM 171 O VAL A 11 4.579 6.135 2.546 1.00 0.00 O ATOM 172 CB VAL A 11 3.248 3.631 2.605 1.00 0.00 C ATOM 173 CG1 VAL A 11 1.860 4.229 2.430 1.00 0.00 C ATOM 174 CG2 VAL A 11 3.169 2.120 2.709 1.00 0.00 C ATOM 0 H VAL A 11 5.700 2.980 2.396 1.00 0.00 H new ATOM 0 HA VAL A 11 3.675 3.746 0.516 1.00 0.00 H new ATOM 0 HB VAL A 11 3.673 4.016 3.532 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.225 3.924 3.262 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.932 5.316 2.409 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.427 3.876 1.494 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.515 1.846 3.537 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.770 1.712 1.780 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.166 1.715 2.885 1.00 0.00 H new ATOM 184 N SER A 12 4.390 6.165 0.302 1.00 0.00 N ATOM 185 CA SER A 12 4.677 7.585 0.179 1.00 0.00 C ATOM 186 C SER A 12 3.593 8.427 0.831 1.00 0.00 C ATOM 187 O SER A 12 3.879 9.279 1.677 1.00 0.00 O ATOM 188 CB SER A 12 4.817 7.975 -1.296 1.00 0.00 C ATOM 189 OG SER A 12 5.819 7.211 -1.949 1.00 0.00 O ATOM 0 H SER A 12 4.199 5.697 -0.584 1.00 0.00 H new ATOM 0 HA SER A 12 5.618 7.778 0.695 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.862 7.832 -1.802 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.061 9.035 -1.370 1.00 0.00 H new ATOM 0 HG SER A 12 5.986 7.584 -2.840 1.00 0.00 H new ATOM 195 N ASN A 13 2.349 8.182 0.446 1.00 0.00 N ATOM 196 CA ASN A 13 1.238 8.990 0.918 1.00 0.00 C ATOM 197 C ASN A 13 -0.096 8.335 0.607 1.00 0.00 C ATOM 198 O ASN A 13 -0.156 7.273 -0.019 1.00 0.00 O ATOM 199 CB ASN A 13 1.284 10.390 0.291 1.00 0.00 C ATOM 200 CG ASN A 13 1.363 10.380 -1.232 1.00 0.00 C ATOM 201 OD1 ASN A 13 0.828 9.493 -1.901 1.00 0.00 O ATOM 202 ND2 ASN A 13 2.048 11.368 -1.786 1.00 0.00 N ATOM 0 H ASN A 13 2.085 7.431 -0.191 1.00 0.00 H new ATOM 0 HA ASN A 13 1.335 9.077 2.000 1.00 0.00 H new ATOM 0 HB2 ASN A 13 0.396 10.944 0.596 1.00 0.00 H new ATOM 0 HB3 ASN A 13 2.146 10.927 0.687 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.147 11.414 -2.800 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.476 12.084 -1.199 1.00 0.00 H new ATOM 209 N LYS A 14 -1.157 8.980 1.061 1.00 0.00 N ATOM 210 CA LYS A 14 -2.509 8.547 0.780 1.00 0.00 C ATOM 211 C LYS A 14 -3.098 9.398 -0.338 1.00 0.00 C ATOM 212 O LYS A 14 -3.340 10.592 -0.154 1.00 0.00 O ATOM 213 CB LYS A 14 -3.360 8.672 2.044 1.00 0.00 C ATOM 214 CG LYS A 14 -4.842 8.440 1.817 1.00 0.00 C ATOM 215 CD LYS A 14 -5.683 8.866 3.017 1.00 0.00 C ATOM 216 CE LYS A 14 -5.594 10.365 3.295 1.00 0.00 C ATOM 217 NZ LYS A 14 -4.332 10.749 3.994 1.00 0.00 N ATOM 0 H LYS A 14 -1.102 9.821 1.636 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.499 7.505 0.462 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.000 7.957 2.784 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.219 9.667 2.467 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.164 8.994 0.935 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.015 7.384 1.611 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.724 8.594 2.841 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.355 8.317 3.899 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.663 10.909 2.353 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.447 10.669 3.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.531 11.506 4.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.947 9.922 4.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.638 11.086 3.297 1.00 0.00 H new ATOM 231 N ARG A 15 -3.309 8.793 -1.492 1.00 0.00 N ATOM 232 CA ARG A 15 -3.883 9.504 -2.621 1.00 0.00 C ATOM 233 C ARG A 15 -5.338 9.116 -2.804 1.00 0.00 C ATOM 234 O ARG A 15 -5.716 7.964 -2.604 1.00 0.00 O ATOM 235 CB ARG A 15 -3.101 9.232 -3.908 1.00 0.00 C ATOM 236 CG ARG A 15 -1.749 9.924 -3.960 1.00 0.00 C ATOM 237 CD ARG A 15 -1.030 9.641 -5.269 1.00 0.00 C ATOM 238 NE ARG A 15 0.268 10.312 -5.338 1.00 0.00 N ATOM 239 CZ ARG A 15 1.397 9.718 -5.730 1.00 0.00 C ATOM 240 NH1 ARG A 15 1.393 8.437 -6.082 1.00 0.00 N ATOM 241 NH2 ARG A 15 2.529 10.406 -5.773 1.00 0.00 N ATOM 0 H ARG A 15 -3.092 7.813 -1.673 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.822 10.571 -2.408 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.953 8.157 -4.012 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.698 9.556 -4.761 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.884 10.999 -3.843 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.134 9.587 -3.125 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.889 8.566 -5.380 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.652 9.968 -6.102 1.00 0.00 H new ATOM 0 HE ARG A 15 0.313 11.295 -5.070 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.524 7.903 -6.053 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.258 7.988 -6.381 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.538 11.390 -5.506 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.391 9.951 -6.073 1.00 0.00 H new ATOM 255 N GLU A 16 -6.148 10.089 -3.167 1.00 0.00 N ATOM 256 CA GLU A 16 -7.565 9.863 -3.384 1.00 0.00 C ATOM 257 C GLU A 16 -7.935 10.230 -4.814 1.00 0.00 C ATOM 258 O GLU A 16 -7.907 11.404 -5.187 1.00 0.00 O ATOM 259 CB GLU A 16 -8.381 10.699 -2.396 1.00 0.00 C ATOM 260 CG GLU A 16 -8.130 10.336 -0.940 1.00 0.00 C ATOM 261 CD GLU A 16 -8.707 11.358 0.018 1.00 0.00 C ATOM 262 OE1 GLU A 16 -9.781 11.918 -0.277 1.00 0.00 O ATOM 263 OE2 GLU A 16 -8.073 11.626 1.062 1.00 0.00 O ATOM 0 H GLU A 16 -5.848 11.052 -3.319 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.789 8.808 -3.223 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.147 11.753 -2.545 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.441 10.574 -2.616 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.567 9.359 -0.731 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.057 10.248 -0.770 1.00 0.00 H new ATOM 270 N LYS A 17 -8.260 9.231 -5.621 1.00 0.00 N ATOM 271 CA LYS A 17 -8.632 9.481 -7.005 1.00 0.00 C ATOM 272 C LYS A 17 -10.136 9.696 -7.116 1.00 0.00 C ATOM 273 O LYS A 17 -10.924 8.846 -6.698 1.00 0.00 O ATOM 274 CB LYS A 17 -8.231 8.319 -7.921 1.00 0.00 C ATOM 275 CG LYS A 17 -6.773 7.907 -7.826 1.00 0.00 C ATOM 276 CD LYS A 17 -6.377 7.038 -9.012 1.00 0.00 C ATOM 277 CE LYS A 17 -5.153 6.187 -8.715 1.00 0.00 C ATOM 278 NZ LYS A 17 -5.484 5.042 -7.826 1.00 0.00 N ATOM 0 H LYS A 17 -8.274 8.249 -5.345 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.098 10.376 -7.324 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.854 7.456 -7.684 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.449 8.596 -8.952 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.141 8.795 -7.793 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.605 7.361 -6.898 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.212 6.390 -9.281 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.176 7.673 -9.875 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.734 5.813 -9.649 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.386 6.803 -8.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.629 4.474 -7.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.845 5.400 -6.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.210 4.450 -8.278 1.00 0.00 H new ATOM 580 N ARG A 37 -13.117 6.813 -0.838 1.00 0.00 N ATOM 581 CA ARG A 37 -12.213 5.707 -0.582 1.00 0.00 C ATOM 582 C ARG A 37 -10.770 6.186 -0.588 1.00 0.00 C ATOM 583 O ARG A 37 -10.330 6.848 -1.527 1.00 0.00 O ATOM 584 CB ARG A 37 -12.422 4.621 -1.636 1.00 0.00 C ATOM 585 CG ARG A 37 -13.842 4.080 -1.663 1.00 0.00 C ATOM 586 CD ARG A 37 -14.082 3.197 -2.872 1.00 0.00 C ATOM 587 NE ARG A 37 -15.415 2.599 -2.865 1.00 0.00 N ATOM 588 CZ ARG A 37 -15.815 1.660 -3.724 1.00 0.00 C ATOM 589 NH1 ARG A 37 -15.027 1.302 -4.734 1.00 0.00 N ATOM 590 NH2 ARG A 37 -17.017 1.111 -3.597 1.00 0.00 N ATOM 0 HA ARG A 37 -12.427 5.292 0.403 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.175 5.024 -2.618 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.731 3.800 -1.445 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -14.032 3.511 -0.753 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.548 4.911 -1.673 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.955 3.786 -3.780 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.332 2.407 -2.897 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.080 2.919 -2.161 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.116 1.746 -4.852 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -15.334 0.584 -5.390 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.636 1.407 -2.842 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.322 0.393 -4.254 1.00 0.00 H new ATOM 604 N TYR A 38 -10.043 5.853 0.467 1.00 0.00 N ATOM 605 CA TYR A 38 -8.664 6.283 0.608 1.00 0.00 C ATOM 606 C TYR A 38 -7.723 5.238 0.030 1.00 0.00 C ATOM 607 O TYR A 38 -7.815 4.056 0.361 1.00 0.00 O ATOM 608 CB TYR A 38 -8.337 6.526 2.083 1.00 0.00 C ATOM 609 CG TYR A 38 -9.307 7.461 2.771 1.00 0.00 C ATOM 610 CD1 TYR A 38 -9.390 8.798 2.407 1.00 0.00 C ATOM 611 CD2 TYR A 38 -10.144 7.003 3.782 1.00 0.00 C ATOM 612 CE1 TYR A 38 -10.278 9.653 3.029 1.00 0.00 C ATOM 613 CE2 TYR A 38 -11.035 7.854 4.408 1.00 0.00 C ATOM 614 CZ TYR A 38 -11.098 9.177 4.028 1.00 0.00 C ATOM 615 OH TYR A 38 -11.983 10.028 4.651 1.00 0.00 O ATOM 0 H TYR A 38 -10.388 5.284 1.240 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.531 7.215 0.058 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.332 5.571 2.608 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -7.331 6.938 2.161 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.749 9.176 1.624 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -10.097 5.967 4.083 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.329 10.691 2.733 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -11.679 7.484 5.192 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.488 9.535 5.331 1.00 0.00 H new ATOM 625 N GLU A 39 -6.832 5.670 -0.844 1.00 0.00 N ATOM 626 CA GLU A 39 -5.869 4.774 -1.453 1.00 0.00 C ATOM 627 C GLU A 39 -4.466 5.103 -0.956 1.00 0.00 C ATOM 628 O GLU A 39 -4.214 6.207 -0.476 1.00 0.00 O ATOM 629 CB GLU A 39 -5.927 4.878 -2.978 1.00 0.00 C ATOM 630 CG GLU A 39 -7.310 4.643 -3.562 1.00 0.00 C ATOM 631 CD GLU A 39 -7.297 4.607 -5.075 1.00 0.00 C ATOM 632 OE1 GLU A 39 -6.835 5.586 -5.692 1.00 0.00 O ATOM 633 OE2 GLU A 39 -7.749 3.594 -5.660 1.00 0.00 O ATOM 0 H GLU A 39 -6.756 6.641 -1.148 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.116 3.751 -1.169 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.581 5.867 -3.278 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.235 4.154 -3.408 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.707 3.702 -3.182 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.983 5.432 -3.225 1.00 0.00 H new ATOM 640 N ALA A 40 -3.557 4.151 -1.072 1.00 0.00 N ATOM 641 CA ALA A 40 -2.193 4.346 -0.608 1.00 0.00 C ATOM 642 C ALA A 40 -1.204 4.189 -1.747 1.00 0.00 C ATOM 643 O ALA A 40 -1.347 3.297 -2.584 1.00 0.00 O ATOM 644 CB ALA A 40 -1.869 3.365 0.504 1.00 0.00 C ATOM 0 H ALA A 40 -3.738 3.235 -1.483 1.00 0.00 H new ATOM 0 HA ALA A 40 -2.110 5.361 -0.220 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.845 3.523 0.841 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.554 3.521 1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.976 2.346 0.133 1.00 0.00 H new ATOM 650 N SER A 41 -0.203 5.053 -1.781 1.00 0.00 N ATOM 651 CA SER A 41 0.811 4.999 -2.817 1.00 0.00 C ATOM 652 C SER A 41 2.015 4.193 -2.351 1.00 0.00 C ATOM 653 O SER A 41 2.725 4.598 -1.428 1.00 0.00 O ATOM 654 CB SER A 41 1.243 6.413 -3.194 1.00 0.00 C ATOM 655 OG SER A 41 0.120 7.216 -3.507 1.00 0.00 O ATOM 0 H SER A 41 -0.072 5.801 -1.100 1.00 0.00 H new ATOM 0 HA SER A 41 0.386 4.507 -3.692 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.797 6.861 -2.369 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.919 6.376 -4.049 1.00 0.00 H new ATOM 0 HG SER A 41 0.178 8.064 -3.018 1.00 0.00 H new ATOM 661 N PHE A 42 2.236 3.055 -2.988 1.00 0.00 N ATOM 662 CA PHE A 42 3.363 2.200 -2.658 1.00 0.00 C ATOM 663 C PHE A 42 4.458 2.365 -3.698 1.00 0.00 C ATOM 664 O PHE A 42 4.314 1.938 -4.848 1.00 0.00 O ATOM 665 CB PHE A 42 2.928 0.732 -2.593 1.00 0.00 C ATOM 666 CG PHE A 42 1.809 0.465 -1.624 1.00 0.00 C ATOM 667 CD1 PHE A 42 2.071 0.268 -0.279 1.00 0.00 C ATOM 668 CD2 PHE A 42 0.495 0.407 -2.062 1.00 0.00 C ATOM 669 CE1 PHE A 42 1.044 0.017 0.612 1.00 0.00 C ATOM 670 CE2 PHE A 42 -0.535 0.157 -1.177 1.00 0.00 C ATOM 671 CZ PHE A 42 -0.261 -0.038 0.162 1.00 0.00 C ATOM 0 H PHE A 42 1.646 2.701 -3.741 1.00 0.00 H new ATOM 0 HA PHE A 42 3.744 2.493 -1.680 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.617 0.412 -3.588 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.787 0.122 -2.316 1.00 0.00 H new ATOM 0 HD1 PHE A 42 3.089 0.311 0.078 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.274 0.559 -3.108 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.262 -0.136 1.659 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.554 0.114 -1.532 1.00 0.00 H new ATOM 0 HZ PHE A 42 -1.065 -0.233 0.856 1.00 0.00 H new ATOM 681 N LYS A 43 5.538 3.007 -3.293 1.00 0.00 N ATOM 682 CA LYS A 43 6.677 3.224 -4.164 1.00 0.00 C ATOM 683 C LYS A 43 7.711 2.131 -3.937 1.00 0.00 C ATOM 684 O LYS A 43 8.341 2.069 -2.882 1.00 0.00 O ATOM 685 CB LYS A 43 7.284 4.600 -3.891 1.00 0.00 C ATOM 686 CG LYS A 43 8.442 4.966 -4.805 1.00 0.00 C ATOM 687 CD LYS A 43 8.921 6.379 -4.530 1.00 0.00 C ATOM 688 CE LYS A 43 10.067 6.780 -5.441 1.00 0.00 C ATOM 689 NZ LYS A 43 10.491 8.184 -5.199 1.00 0.00 N ATOM 0 H LYS A 43 5.650 3.391 -2.355 1.00 0.00 H new ATOM 0 HA LYS A 43 6.351 3.188 -5.203 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.504 5.355 -3.992 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.628 4.634 -2.857 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.263 4.264 -4.658 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.131 4.879 -5.846 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.092 7.075 -4.663 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.240 6.458 -3.491 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.912 6.111 -5.280 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.763 6.665 -6.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.275 8.425 -5.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.691 8.824 -5.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.804 8.287 -4.213 1.00 0.00 H new ATOM 703 N PRO A 44 7.879 1.235 -4.915 1.00 0.00 N ATOM 704 CA PRO A 44 8.815 0.121 -4.803 1.00 0.00 C ATOM 705 C PRO A 44 10.262 0.574 -4.928 1.00 0.00 C ATOM 706 O PRO A 44 10.584 1.440 -5.744 1.00 0.00 O ATOM 707 CB PRO A 44 8.429 -0.785 -5.971 1.00 0.00 C ATOM 708 CG PRO A 44 7.828 0.129 -6.981 1.00 0.00 C ATOM 709 CD PRO A 44 7.178 1.247 -6.212 1.00 0.00 C ATOM 0 HA PRO A 44 8.755 -0.371 -3.832 1.00 0.00 H new ATOM 0 HB2 PRO A 44 9.299 -1.302 -6.374 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.719 -1.551 -5.659 1.00 0.00 H new ATOM 0 HG2 PRO A 44 8.591 0.515 -7.657 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.096 -0.397 -7.594 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.295 2.204 -6.721 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.108 1.079 -6.090 1.00 0.00 H new ATOM 717 N LEU A 45 11.128 -0.004 -4.111 1.00 0.00 N ATOM 718 CA LEU A 45 12.546 0.321 -4.155 1.00 0.00 C ATOM 719 C LEU A 45 13.182 -0.250 -5.416 1.00 0.00 C ATOM 720 O LEU A 45 14.135 0.310 -5.955 1.00 0.00 O ATOM 721 CB LEU A 45 13.245 -0.206 -2.901 1.00 0.00 C ATOM 722 CG LEU A 45 12.734 0.394 -1.588 1.00 0.00 C ATOM 723 CD1 LEU A 45 13.332 -0.331 -0.395 1.00 0.00 C ATOM 724 CD2 LEU A 45 13.054 1.880 -1.520 1.00 0.00 C ATOM 0 H LEU A 45 10.875 -0.700 -3.410 1.00 0.00 H new ATOM 0 HA LEU A 45 12.661 1.405 -4.181 1.00 0.00 H new ATOM 0 HB2 LEU A 45 13.125 -1.289 -2.862 1.00 0.00 H new ATOM 0 HB3 LEU A 45 14.313 -0.007 -2.985 1.00 0.00 H new ATOM 0 HG LEU A 45 11.652 0.270 -1.557 1.00 0.00 H new ATOM 0 HD11 LEU A 45 12.955 0.112 0.527 1.00 0.00 H new ATOM 0 HD12 LEU A 45 13.053 -1.384 -0.432 1.00 0.00 H new ATOM 0 HD13 LEU A 45 14.418 -0.242 -0.422 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.683 2.289 -0.580 1.00 0.00 H new ATOM 0 HD22 LEU A 45 14.133 2.023 -1.578 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.575 2.394 -2.353 1.00 0.00 H new ATOM 736 N ASN A 46 12.640 -1.363 -5.883 1.00 0.00 N ATOM 737 CA ASN A 46 13.051 -1.938 -7.154 1.00 0.00 C ATOM 738 C ASN A 46 11.843 -2.523 -7.869 1.00 0.00 C ATOM 739 O ASN A 46 11.555 -3.711 -7.749 1.00 0.00 O ATOM 740 CB ASN A 46 14.117 -3.021 -6.953 1.00 0.00 C ATOM 741 CG ASN A 46 14.648 -3.559 -8.270 1.00 0.00 C ATOM 742 OD1 ASN A 46 14.721 -2.837 -9.266 1.00 0.00 O ATOM 743 ND2 ASN A 46 15.025 -4.829 -8.285 1.00 0.00 N ATOM 0 H ASN A 46 11.912 -1.888 -5.399 1.00 0.00 H new ATOM 0 HA ASN A 46 13.486 -1.145 -7.763 1.00 0.00 H new ATOM 0 HB2 ASN A 46 14.943 -2.611 -6.371 1.00 0.00 H new ATOM 0 HB3 ASN A 46 13.694 -3.841 -6.372 1.00 0.00 H new ATOM 0 HD21 ASN A 46 15.392 -5.242 -9.143 1.00 0.00 H new ATOM 0 HD22 ASN A 46 14.949 -5.394 -7.439 1.00 0.00 H new ATOM 750 N GLY A 47 11.103 -1.673 -8.564 1.00 0.00 N ATOM 751 CA GLY A 47 9.939 -2.142 -9.288 1.00 0.00 C ATOM 752 C GLY A 47 9.463 -1.164 -10.340 1.00 0.00 C ATOM 753 O GLY A 47 9.147 -1.559 -11.464 1.00 0.00 O ATOM 0 H GLY A 47 11.285 -0.672 -8.640 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.174 -3.094 -9.764 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.130 -2.330 -8.582 1.00 0.00 H new ATOM 757 N GLY A 48 9.414 0.110 -9.988 1.00 0.00 N ATOM 758 CA GLY A 48 8.919 1.109 -10.909 1.00 0.00 C ATOM 759 C GLY A 48 8.254 2.267 -10.198 1.00 0.00 C ATOM 760 O GLY A 48 8.708 2.694 -9.136 1.00 0.00 O ATOM 0 H GLY A 48 9.708 0.470 -9.080 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.745 1.483 -11.514 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.206 0.648 -11.593 1.00 0.00 H new ATOM 764 N LEU A 49 7.159 2.751 -10.769 1.00 0.00 N ATOM 765 CA LEU A 49 6.480 3.937 -10.264 1.00 0.00 C ATOM 766 C LEU A 49 5.629 3.616 -9.033 1.00 0.00 C ATOM 767 O LEU A 49 5.341 2.448 -8.742 1.00 0.00 O ATOM 768 CB LEU A 49 5.605 4.539 -11.370 1.00 0.00 C ATOM 769 CG LEU A 49 4.967 5.893 -11.047 1.00 0.00 C ATOM 770 CD1 LEU A 49 6.037 6.946 -10.809 1.00 0.00 C ATOM 771 CD2 LEU A 49 4.034 6.323 -12.168 1.00 0.00 C ATOM 0 H LEU A 49 6.719 2.336 -11.590 1.00 0.00 H new ATOM 0 HA LEU A 49 7.237 4.660 -9.962 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.212 4.649 -12.269 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.811 3.831 -11.606 1.00 0.00 H new ATOM 0 HG LEU A 49 4.382 5.788 -10.133 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.563 7.901 -10.581 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.665 6.643 -9.971 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.651 7.050 -11.704 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.589 7.287 -11.922 1.00 0.00 H new ATOM 0 HD22 LEU A 49 4.597 6.410 -13.097 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.245 5.580 -12.290 1.00 0.00 H new ATOM 783 N GLU A 50 5.241 4.667 -8.313 1.00 0.00 N ATOM 784 CA GLU A 50 4.386 4.541 -7.142 1.00 0.00 C ATOM 785 C GLU A 50 3.024 3.989 -7.539 1.00 0.00 C ATOM 786 O GLU A 50 2.314 4.589 -8.345 1.00 0.00 O ATOM 787 CB GLU A 50 4.195 5.908 -6.475 1.00 0.00 C ATOM 788 CG GLU A 50 5.489 6.658 -6.215 1.00 0.00 C ATOM 789 CD GLU A 50 5.250 8.032 -5.622 1.00 0.00 C ATOM 790 OE1 GLU A 50 4.669 8.889 -6.322 1.00 0.00 O ATOM 791 OE2 GLU A 50 5.634 8.259 -4.455 1.00 0.00 O ATOM 0 H GLU A 50 5.512 5.627 -8.527 1.00 0.00 H new ATOM 0 HA GLU A 50 4.866 3.857 -6.442 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.553 6.522 -7.107 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.672 5.769 -5.529 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.113 6.076 -5.537 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.041 6.759 -7.149 1.00 0.00 H new ATOM 798 N LYS A 51 2.662 2.852 -6.975 1.00 0.00 N ATOM 799 CA LYS A 51 1.377 2.242 -7.265 1.00 0.00 C ATOM 800 C LYS A 51 0.387 2.536 -6.150 1.00 0.00 C ATOM 801 O LYS A 51 0.545 2.065 -5.024 1.00 0.00 O ATOM 802 CB LYS A 51 1.532 0.736 -7.467 1.00 0.00 C ATOM 803 CG LYS A 51 2.210 0.371 -8.778 1.00 0.00 C ATOM 804 CD LYS A 51 2.428 -1.129 -8.903 1.00 0.00 C ATOM 805 CE LYS A 51 3.494 -1.622 -7.940 1.00 0.00 C ATOM 806 NZ LYS A 51 4.798 -0.945 -8.167 1.00 0.00 N ATOM 0 H LYS A 51 3.239 2.332 -6.314 1.00 0.00 H new ATOM 0 HA LYS A 51 0.990 2.672 -8.189 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.110 0.323 -6.640 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.548 0.269 -7.433 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.601 0.720 -9.612 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.169 0.885 -8.847 1.00 0.00 H new ATOM 0 HD2 LYS A 51 1.491 -1.651 -8.708 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.720 -1.371 -9.925 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.167 -1.447 -6.915 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.618 -2.699 -8.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.573 -1.605 -7.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.863 -0.640 -9.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.871 -0.115 -7.545 1.00 0.00 H new ATOM 820 N THR A 52 -0.611 3.343 -6.463 1.00 0.00 N ATOM 821 CA THR A 52 -1.624 3.722 -5.495 1.00 0.00 C ATOM 822 C THR A 52 -2.825 2.777 -5.569 1.00 0.00 C ATOM 823 O THR A 52 -3.613 2.834 -6.517 1.00 0.00 O ATOM 824 CB THR A 52 -2.084 5.176 -5.734 1.00 0.00 C ATOM 825 OG1 THR A 52 -0.944 6.048 -5.793 1.00 0.00 O ATOM 826 CG2 THR A 52 -3.018 5.643 -4.629 1.00 0.00 C ATOM 0 H THR A 52 -0.742 3.751 -7.388 1.00 0.00 H new ATOM 0 HA THR A 52 -1.184 3.650 -4.500 1.00 0.00 H new ATOM 0 HB THR A 52 -2.622 5.207 -6.681 1.00 0.00 H new ATOM 0 HG1 THR A 52 -0.732 6.371 -4.892 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.326 6.670 -4.823 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.897 5.000 -4.600 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.501 5.594 -3.671 1.00 0.00 H new ATOM 834 N PHE A 53 -2.950 1.903 -4.573 1.00 0.00 N ATOM 835 CA PHE A 53 -4.033 0.922 -4.539 1.00 0.00 C ATOM 836 C PHE A 53 -5.098 1.327 -3.527 1.00 0.00 C ATOM 837 O PHE A 53 -4.801 2.003 -2.542 1.00 0.00 O ATOM 838 CB PHE A 53 -3.494 -0.469 -4.193 1.00 0.00 C ATOM 839 CG PHE A 53 -2.526 -1.013 -5.205 1.00 0.00 C ATOM 840 CD1 PHE A 53 -2.927 -1.246 -6.512 1.00 0.00 C ATOM 841 CD2 PHE A 53 -1.219 -1.300 -4.849 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.041 -1.752 -7.443 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.328 -1.805 -5.775 1.00 0.00 C ATOM 844 CZ PHE A 53 -0.740 -2.033 -7.074 1.00 0.00 C ATOM 0 H PHE A 53 -2.314 1.854 -3.777 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.484 0.889 -5.531 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.003 -0.427 -3.221 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.332 -1.160 -4.097 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -3.944 -1.029 -6.805 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.892 -1.127 -3.834 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.365 -1.928 -8.458 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.689 -2.021 -5.484 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.046 -2.430 -7.800 1.00 0.00 H new ATOM 854 N ARG A 54 -6.333 0.896 -3.771 1.00 0.00 N ATOM 855 CA ARG A 54 -7.469 1.281 -2.940 1.00 0.00 C ATOM 856 C ARG A 54 -7.478 0.530 -1.612 1.00 0.00 C ATOM 857 O ARG A 54 -7.298 -0.689 -1.572 1.00 0.00 O ATOM 858 CB ARG A 54 -8.783 1.021 -3.678 1.00 0.00 C ATOM 859 CG ARG A 54 -10.004 1.509 -2.916 1.00 0.00 C ATOM 860 CD ARG A 54 -11.299 1.156 -3.626 1.00 0.00 C ATOM 861 NE ARG A 54 -11.563 -0.284 -3.638 1.00 0.00 N ATOM 862 CZ ARG A 54 -12.242 -0.923 -2.683 1.00 0.00 C ATOM 863 NH1 ARG A 54 -12.616 -0.274 -1.586 1.00 0.00 N ATOM 864 NH2 ARG A 54 -12.529 -2.214 -2.813 1.00 0.00 N ATOM 0 H ARG A 54 -6.573 0.275 -4.544 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.369 2.346 -2.731 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.749 1.512 -4.651 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -8.882 -0.048 -3.864 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.007 1.071 -1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -9.944 2.590 -2.789 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.128 1.669 -3.138 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -11.257 1.522 -4.652 1.00 0.00 H new ATOM 0 HE ARG A 54 -11.207 -0.831 -4.422 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.384 0.713 -1.473 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.135 -0.763 -0.856 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -12.230 -2.722 -3.646 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -13.048 -2.697 -2.080 1.00 0.00 H new ATOM 878 N LEU A 55 -7.708 1.265 -0.533 1.00 0.00 N ATOM 879 CA LEU A 55 -7.793 0.680 0.794 1.00 0.00 C ATOM 880 C LEU A 55 -9.108 1.059 1.466 1.00 0.00 C ATOM 881 O LEU A 55 -9.853 1.909 0.970 1.00 0.00 O ATOM 882 CB LEU A 55 -6.624 1.157 1.662 1.00 0.00 C ATOM 883 CG LEU A 55 -5.241 0.667 1.231 1.00 0.00 C ATOM 884 CD1 LEU A 55 -4.176 1.196 2.177 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.205 -0.853 1.187 1.00 0.00 C ATOM 0 H LEU A 55 -7.840 2.276 -0.554 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.747 -0.404 0.688 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.619 2.247 1.667 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.801 0.835 2.688 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.035 1.045 0.230 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.197 0.839 1.858 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.187 2.286 2.164 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.379 0.843 3.188 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.214 -1.185 0.878 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.429 -1.251 2.177 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.946 -1.214 0.474 1.00 0.00 H new ATOM 897 N GLN A 56 -9.399 0.406 2.581 1.00 0.00 N ATOM 898 CA GLN A 56 -10.526 0.786 3.419 1.00 0.00 C ATOM 899 C GLN A 56 -10.082 1.871 4.389 1.00 0.00 C ATOM 900 O GLN A 56 -8.887 2.137 4.520 1.00 0.00 O ATOM 901 CB GLN A 56 -11.042 -0.413 4.219 1.00 0.00 C ATOM 902 CG GLN A 56 -11.439 -1.613 3.377 1.00 0.00 C ATOM 903 CD GLN A 56 -11.824 -2.806 4.233 1.00 0.00 C ATOM 904 OE1 GLN A 56 -11.332 -2.968 5.351 1.00 0.00 O ATOM 905 NE2 GLN A 56 -12.691 -3.655 3.712 1.00 0.00 N ATOM 0 H GLN A 56 -8.868 -0.393 2.927 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.328 1.150 2.777 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -10.271 -0.721 4.925 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -11.904 -0.097 4.806 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -12.276 -1.343 2.733 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -10.611 -1.888 2.724 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -13.076 -3.485 2.783 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -12.976 -4.481 4.239 1.00 0.00 H new ATOM 914 N ALA A 57 -11.027 2.479 5.089 1.00 0.00 N ATOM 915 CA ALA A 57 -10.691 3.462 6.107 1.00 0.00 C ATOM 916 C ALA A 57 -10.060 2.757 7.299 1.00 0.00 C ATOM 917 O ALA A 57 -9.127 3.262 7.924 1.00 0.00 O ATOM 918 CB ALA A 57 -11.925 4.243 6.530 1.00 0.00 C ATOM 0 H ALA A 57 -12.026 2.311 4.972 1.00 0.00 H new ATOM 0 HA ALA A 57 -9.976 4.174 5.695 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -11.650 4.972 7.292 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -12.342 4.760 5.666 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.668 3.557 6.936 1.00 0.00 H new ATOM 924 N GLN A 58 -10.568 1.564 7.586 1.00 0.00 N ATOM 925 CA GLN A 58 -10.035 0.742 8.663 1.00 0.00 C ATOM 926 C GLN A 58 -8.672 0.175 8.276 1.00 0.00 C ATOM 927 O GLN A 58 -7.778 0.059 9.114 1.00 0.00 O ATOM 928 CB GLN A 58 -11.014 -0.386 8.998 1.00 0.00 C ATOM 929 CG GLN A 58 -12.407 0.115 9.352 1.00 0.00 C ATOM 930 CD GLN A 58 -13.367 -1.002 9.711 1.00 0.00 C ATOM 931 OE1 GLN A 58 -13.242 -2.128 9.231 1.00 0.00 O ATOM 932 NE2 GLN A 58 -14.341 -0.693 10.552 1.00 0.00 N ATOM 0 H GLN A 58 -11.351 1.144 7.085 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.906 1.364 9.549 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.084 -1.063 8.146 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -10.620 -0.965 9.833 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -12.335 0.808 10.190 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -12.810 0.676 8.509 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -14.410 0.253 10.928 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -15.023 -1.401 10.825 1.00 0.00 H new ATOM 941 N GLN A 59 -8.509 -0.156 6.995 1.00 0.00 N ATOM 942 CA GLN A 59 -7.225 -0.636 6.488 1.00 0.00 C ATOM 943 C GLN A 59 -6.200 0.488 6.492 1.00 0.00 C ATOM 944 O GLN A 59 -5.010 0.254 6.699 1.00 0.00 O ATOM 945 CB GLN A 59 -7.366 -1.202 5.074 1.00 0.00 C ATOM 946 CG GLN A 59 -8.091 -2.536 5.019 1.00 0.00 C ATOM 947 CD GLN A 59 -8.204 -3.077 3.608 1.00 0.00 C ATOM 948 OE1 GLN A 59 -8.277 -2.318 2.641 1.00 0.00 O ATOM 949 NE2 GLN A 59 -8.224 -4.393 3.479 1.00 0.00 N ATOM 0 H GLN A 59 -9.247 -0.101 6.293 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.885 -1.435 7.147 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.902 -0.482 4.456 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.374 -1.320 4.639 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.563 -3.259 5.641 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -9.089 -2.421 5.442 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -8.161 -4.987 4.305 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -8.302 -4.814 2.553 1.00 0.00 H new ATOM 958 N TYR A 60 -6.671 1.706 6.261 1.00 0.00 N ATOM 959 CA TYR A 60 -5.824 2.889 6.329 1.00 0.00 C ATOM 960 C TYR A 60 -5.296 3.078 7.751 1.00 0.00 C ATOM 961 O TYR A 60 -4.157 3.497 7.954 1.00 0.00 O ATOM 962 CB TYR A 60 -6.613 4.120 5.874 1.00 0.00 C ATOM 963 CG TYR A 60 -5.844 5.420 5.951 1.00 0.00 C ATOM 964 CD1 TYR A 60 -4.652 5.591 5.259 1.00 0.00 C ATOM 965 CD2 TYR A 60 -6.324 6.481 6.707 1.00 0.00 C ATOM 966 CE1 TYR A 60 -3.958 6.784 5.321 1.00 0.00 C ATOM 967 CE2 TYR A 60 -5.636 7.675 6.775 1.00 0.00 C ATOM 968 CZ TYR A 60 -4.455 7.822 6.081 1.00 0.00 C ATOM 969 OH TYR A 60 -3.775 9.019 6.138 1.00 0.00 O ATOM 0 H TYR A 60 -7.643 1.901 6.023 1.00 0.00 H new ATOM 0 HA TYR A 60 -4.971 2.758 5.663 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -6.941 3.966 4.846 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -7.511 4.207 6.485 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -4.262 4.779 4.663 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -7.251 6.370 7.250 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -3.032 6.903 4.778 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -6.021 8.490 7.369 1.00 0.00 H new ATOM 0 HH TYR A 60 -4.261 9.644 6.716 1.00 0.00 H new ATOM 979 N HIS A 61 -6.127 2.740 8.731 1.00 0.00 N ATOM 980 CA HIS A 61 -5.720 2.787 10.134 1.00 0.00 C ATOM 981 C HIS A 61 -4.622 1.754 10.405 1.00 0.00 C ATOM 982 O HIS A 61 -3.832 1.902 11.335 1.00 0.00 O ATOM 983 CB HIS A 61 -6.932 2.541 11.049 1.00 0.00 C ATOM 984 CG HIS A 61 -6.617 2.574 12.519 1.00 0.00 C ATOM 985 ND1 HIS A 61 -7.120 1.656 13.417 1.00 0.00 N ATOM 986 CD2 HIS A 61 -5.852 3.423 13.246 1.00 0.00 C ATOM 987 CE1 HIS A 61 -6.678 1.940 14.627 1.00 0.00 C ATOM 988 NE2 HIS A 61 -5.907 3.004 14.553 1.00 0.00 N ATOM 0 H HIS A 61 -7.087 2.430 8.581 1.00 0.00 H new ATOM 0 HA HIS A 61 -5.320 3.778 10.349 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -7.692 3.293 10.836 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -7.366 1.571 10.804 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -5.301 4.272 12.868 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -6.910 1.391 15.528 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -5.428 3.445 15.338 1.00 0.00 H new ATOM 997 N ALA A 62 -4.567 0.723 9.573 1.00 0.00 N ATOM 998 CA ALA A 62 -3.569 -0.329 9.718 1.00 0.00 C ATOM 999 C ALA A 62 -2.407 -0.117 8.749 1.00 0.00 C ATOM 1000 O ALA A 62 -1.573 -1.003 8.551 1.00 0.00 O ATOM 1001 CB ALA A 62 -4.208 -1.691 9.493 1.00 0.00 C ATOM 0 H ALA A 62 -5.204 0.592 8.787 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.173 -0.289 10.733 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.453 -2.470 9.604 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.000 -1.847 10.225 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.629 -1.734 8.488 1.00 0.00 H new ATOM 1007 N LEU A 63 -2.358 1.062 8.148 1.00 0.00 N ATOM 1008 CA LEU A 63 -1.297 1.402 7.212 1.00 0.00 C ATOM 1009 C LEU A 63 -0.280 2.319 7.883 1.00 0.00 C ATOM 1010 O LEU A 63 -0.636 3.130 8.739 1.00 0.00 O ATOM 1011 CB LEU A 63 -1.878 2.094 5.979 1.00 0.00 C ATOM 1012 CG LEU A 63 -0.860 2.441 4.895 1.00 0.00 C ATOM 1013 CD1 LEU A 63 -0.389 1.187 4.179 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -1.448 3.432 3.912 1.00 0.00 C ATOM 0 H LEU A 63 -3.044 1.803 8.293 1.00 0.00 H new ATOM 0 HA LEU A 63 -0.801 0.482 6.902 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -2.643 1.449 5.545 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -2.376 3.010 6.296 1.00 0.00 H new ATOM 0 HG LEU A 63 0.004 2.904 5.371 1.00 0.00 H new ATOM 0 HD11 LEU A 63 0.336 1.457 3.411 1.00 0.00 H new ATOM 0 HD12 LEU A 63 0.077 0.512 4.896 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -1.242 0.691 3.715 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -0.709 3.668 3.147 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -2.331 2.998 3.442 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -1.728 4.344 4.439 1.00 0.00 H new ATOM 1026 N THR A 64 0.981 2.185 7.506 1.00 0.00 N ATOM 1027 CA THR A 64 2.028 3.012 8.079 1.00 0.00 C ATOM 1028 C THR A 64 2.786 3.777 6.991 1.00 0.00 C ATOM 1029 O THR A 64 3.672 3.230 6.333 1.00 0.00 O ATOM 1030 CB THR A 64 3.011 2.152 8.894 1.00 0.00 C ATOM 1031 OG1 THR A 64 2.321 1.013 9.431 1.00 0.00 O ATOM 1032 CG2 THR A 64 3.613 2.959 10.035 1.00 0.00 C ATOM 0 H THR A 64 1.303 1.514 6.808 1.00 0.00 H new ATOM 0 HA THR A 64 1.553 3.735 8.742 1.00 0.00 H new ATOM 0 HB THR A 64 3.814 1.824 8.234 1.00 0.00 H new ATOM 0 HG1 THR A 64 2.577 0.210 8.931 1.00 0.00 H new ATOM 0 HG21 THR A 64 4.305 2.333 10.598 1.00 0.00 H new ATOM 0 HG22 THR A 64 4.148 3.818 9.630 1.00 0.00 H new ATOM 0 HG23 THR A 64 2.818 3.305 10.695 1.00 0.00 H new ATOM 1040 N VAL A 65 2.419 5.039 6.788 1.00 0.00 N ATOM 1041 CA VAL A 65 3.077 5.878 5.790 1.00 0.00 C ATOM 1042 C VAL A 65 4.508 6.202 6.211 1.00 0.00 C ATOM 1043 O VAL A 65 4.753 6.646 7.334 1.00 0.00 O ATOM 1044 CB VAL A 65 2.286 7.185 5.535 1.00 0.00 C ATOM 1045 CG1 VAL A 65 3.134 8.214 4.800 1.00 0.00 C ATOM 1046 CG2 VAL A 65 1.029 6.886 4.736 1.00 0.00 C ATOM 0 H VAL A 65 1.670 5.504 7.301 1.00 0.00 H new ATOM 0 HA VAL A 65 3.105 5.313 4.858 1.00 0.00 H new ATOM 0 HB VAL A 65 2.010 7.603 6.503 1.00 0.00 H new ATOM 0 HG11 VAL A 65 2.548 9.119 4.637 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.014 8.454 5.397 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.448 7.807 3.839 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.480 7.811 4.562 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.303 6.441 3.779 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.401 6.191 5.293 1.00 0.00 H new ATOM 1056 N GLY A 66 5.445 5.964 5.302 1.00 0.00 N ATOM 1057 CA GLY A 66 6.846 6.199 5.589 1.00 0.00 C ATOM 1058 C GLY A 66 7.538 4.956 6.107 1.00 0.00 C ATOM 1059 O GLY A 66 8.764 4.836 6.028 1.00 0.00 O ATOM 0 H GLY A 66 5.257 5.610 4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.348 6.543 4.685 1.00 0.00 H new ATOM 0 HA3 GLY A 66 6.936 6.997 6.326 1.00 0.00 H new ATOM 1063 N ASP A 67 6.758 4.017 6.622 1.00 0.00 N ATOM 1064 CA ASP A 67 7.327 2.796 7.169 1.00 0.00 C ATOM 1065 C ASP A 67 7.616 1.819 6.048 1.00 0.00 C ATOM 1066 O ASP A 67 6.740 1.066 5.625 1.00 0.00 O ATOM 1067 CB ASP A 67 6.395 2.158 8.202 1.00 0.00 C ATOM 1068 CG ASP A 67 7.082 1.078 9.022 1.00 0.00 C ATOM 1069 OD1 ASP A 67 8.039 1.408 9.754 1.00 0.00 O ATOM 1070 OD2 ASP A 67 6.654 -0.092 8.971 1.00 0.00 O ATOM 0 H ASP A 67 5.741 4.076 6.672 1.00 0.00 H new ATOM 0 HA ASP A 67 8.257 3.051 7.676 1.00 0.00 H new ATOM 0 HB2 ASP A 67 6.017 2.931 8.871 1.00 0.00 H new ATOM 0 HB3 ASP A 67 5.533 1.728 7.692 1.00 0.00 H new ATOM 1075 N GLN A 68 8.830 1.896 5.521 1.00 0.00 N ATOM 1076 CA GLN A 68 9.273 0.981 4.480 1.00 0.00 C ATOM 1077 C GLN A 68 9.121 -0.456 4.956 1.00 0.00 C ATOM 1078 O GLN A 68 9.671 -0.833 5.992 1.00 0.00 O ATOM 1079 CB GLN A 68 10.732 1.254 4.110 1.00 0.00 C ATOM 1080 CG GLN A 68 11.011 2.708 3.764 1.00 0.00 C ATOM 1081 CD GLN A 68 12.428 2.929 3.273 1.00 0.00 C ATOM 1082 OE1 GLN A 68 13.353 2.212 3.657 1.00 0.00 O ATOM 1083 NE2 GLN A 68 12.607 3.929 2.424 1.00 0.00 N ATOM 0 H GLN A 68 9.528 2.586 5.799 1.00 0.00 H new ATOM 0 HA GLN A 68 8.655 1.135 3.595 1.00 0.00 H new ATOM 0 HB2 GLN A 68 11.371 0.959 4.943 1.00 0.00 H new ATOM 0 HB3 GLN A 68 11.006 0.628 3.261 1.00 0.00 H new ATOM 0 HG2 GLN A 68 10.309 3.036 2.997 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.834 3.327 4.643 1.00 0.00 H new ATOM 0 HE21 GLN A 68 11.813 4.498 2.132 1.00 0.00 H new ATOM 0 HE22 GLN A 68 13.539 4.130 2.062 1.00 0.00 H new ATOM 1092 N GLY A 69 8.394 -1.255 4.199 1.00 0.00 N ATOM 1093 CA GLY A 69 8.099 -2.600 4.633 1.00 0.00 C ATOM 1094 C GLY A 69 7.668 -3.489 3.495 1.00 0.00 C ATOM 1095 O GLY A 69 7.740 -3.099 2.329 1.00 0.00 O ATOM 0 H GLY A 69 8.003 -0.998 3.293 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.981 -3.027 5.110 1.00 0.00 H new ATOM 0 HA3 GLY A 69 7.312 -2.571 5.386 1.00 0.00 H new ATOM 1099 N THR A 70 7.203 -4.675 3.833 1.00 0.00 N ATOM 1100 CA THR A 70 6.930 -5.697 2.843 1.00 0.00 C ATOM 1101 C THR A 70 5.486 -5.627 2.347 1.00 0.00 C ATOM 1102 O THR A 70 4.548 -5.498 3.131 1.00 0.00 O ATOM 1103 CB THR A 70 7.215 -7.093 3.428 1.00 0.00 C ATOM 1104 OG1 THR A 70 8.515 -7.097 4.037 1.00 0.00 O ATOM 1105 CG2 THR A 70 7.157 -8.166 2.349 1.00 0.00 C ATOM 0 H THR A 70 7.005 -4.956 4.793 1.00 0.00 H new ATOM 0 HA THR A 70 7.588 -5.518 1.992 1.00 0.00 H new ATOM 0 HB THR A 70 6.450 -7.316 4.172 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.698 -7.984 4.412 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.362 -9.140 2.793 1.00 0.00 H new ATOM 0 HG22 THR A 70 6.165 -8.175 1.898 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.902 -7.952 1.583 1.00 0.00 H new ATOM 1113 N LEU A 71 5.316 -5.723 1.039 1.00 0.00 N ATOM 1114 CA LEU A 71 3.997 -5.704 0.439 1.00 0.00 C ATOM 1115 C LEU A 71 3.733 -7.024 -0.270 1.00 0.00 C ATOM 1116 O LEU A 71 4.457 -7.402 -1.194 1.00 0.00 O ATOM 1117 CB LEU A 71 3.882 -4.542 -0.557 1.00 0.00 C ATOM 1118 CG LEU A 71 2.522 -4.400 -1.247 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.440 -4.060 -0.236 1.00 0.00 C ATOM 1120 CD2 LEU A 71 2.585 -3.342 -2.340 1.00 0.00 C ATOM 0 H LEU A 71 6.081 -5.815 0.371 1.00 0.00 H new ATOM 0 HA LEU A 71 3.255 -5.565 1.225 1.00 0.00 H new ATOM 0 HB2 LEU A 71 4.103 -3.613 -0.032 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.648 -4.665 -1.323 1.00 0.00 H new ATOM 0 HG LEU A 71 2.271 -5.356 -1.707 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.482 -3.964 -0.747 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.376 -4.853 0.509 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.685 -3.119 0.256 1.00 0.00 H new ATOM 0 HD21 LEU A 71 1.610 -3.255 -2.819 1.00 0.00 H new ATOM 0 HD22 LEU A 71 2.861 -2.383 -1.902 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.329 -3.630 -3.082 1.00 0.00 H new ATOM 1132 N SER A 72 2.720 -7.735 0.198 1.00 0.00 N ATOM 1133 CA SER A 72 2.307 -8.983 -0.417 1.00 0.00 C ATOM 1134 C SER A 72 1.178 -8.726 -1.408 1.00 0.00 C ATOM 1135 O SER A 72 0.066 -8.337 -1.022 1.00 0.00 O ATOM 1136 CB SER A 72 1.876 -9.976 0.664 1.00 0.00 C ATOM 1137 OG SER A 72 1.049 -9.358 1.635 1.00 0.00 O ATOM 0 H SER A 72 2.165 -7.464 1.010 1.00 0.00 H new ATOM 0 HA SER A 72 3.146 -9.414 -0.963 1.00 0.00 H new ATOM 0 HB2 SER A 72 1.341 -10.807 0.204 1.00 0.00 H new ATOM 0 HB3 SER A 72 2.758 -10.394 1.149 1.00 0.00 H new ATOM 0 HG SER A 72 0.496 -8.673 1.205 1.00 0.00 H new ATOM 1143 N TYR A 73 1.470 -8.911 -2.684 1.00 0.00 N ATOM 1144 CA TYR A 73 0.495 -8.654 -3.727 1.00 0.00 C ATOM 1145 C TYR A 73 0.495 -9.767 -4.763 1.00 0.00 C ATOM 1146 O TYR A 73 1.502 -10.445 -4.971 1.00 0.00 O ATOM 1147 CB TYR A 73 0.771 -7.300 -4.400 1.00 0.00 C ATOM 1148 CG TYR A 73 2.189 -7.135 -4.912 1.00 0.00 C ATOM 1149 CD1 TYR A 73 2.542 -7.538 -6.194 1.00 0.00 C ATOM 1150 CD2 TYR A 73 3.173 -6.572 -4.110 1.00 0.00 C ATOM 1151 CE1 TYR A 73 3.835 -7.386 -6.660 1.00 0.00 C ATOM 1152 CE2 TYR A 73 4.467 -6.416 -4.568 1.00 0.00 C ATOM 1153 CZ TYR A 73 4.794 -6.825 -5.842 1.00 0.00 C ATOM 1154 OH TYR A 73 6.085 -6.674 -6.302 1.00 0.00 O ATOM 0 H TYR A 73 2.375 -9.238 -3.022 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.491 -8.621 -3.264 1.00 0.00 H new ATOM 0 HB2 TYR A 73 0.079 -7.174 -5.233 1.00 0.00 H new ATOM 0 HB3 TYR A 73 0.560 -6.503 -3.687 1.00 0.00 H new ATOM 0 HD1 TYR A 73 1.794 -7.977 -6.837 1.00 0.00 H new ATOM 0 HD2 TYR A 73 2.922 -6.250 -3.110 1.00 0.00 H new ATOM 0 HE1 TYR A 73 4.093 -7.705 -7.659 1.00 0.00 H new ATOM 0 HE2 TYR A 73 5.219 -5.975 -3.930 1.00 0.00 H new ATOM 0 HH TYR A 73 6.073 -6.545 -7.273 1.00 0.00 H new ATOM 1164 N LYS A 74 -0.651 -9.962 -5.390 1.00 0.00 N ATOM 1165 CA LYS A 74 -0.775 -10.906 -6.487 1.00 0.00 C ATOM 1166 C LYS A 74 -1.195 -10.153 -7.737 1.00 0.00 C ATOM 1167 O LYS A 74 -2.381 -9.893 -7.957 1.00 0.00 O ATOM 1168 CB LYS A 74 -1.784 -12.008 -6.150 1.00 0.00 C ATOM 1169 CG LYS A 74 -1.338 -12.902 -5.004 1.00 0.00 C ATOM 1170 CD LYS A 74 -2.389 -13.945 -4.663 1.00 0.00 C ATOM 1171 CE LYS A 74 -1.923 -14.852 -3.533 1.00 0.00 C ATOM 1172 NZ LYS A 74 -2.966 -15.833 -3.140 1.00 0.00 N ATOM 0 H LYS A 74 -1.516 -9.475 -5.156 1.00 0.00 H new ATOM 0 HA LYS A 74 0.187 -11.389 -6.659 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -2.739 -11.550 -5.894 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -1.952 -12.621 -7.036 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -0.406 -13.399 -5.272 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -1.133 -12.291 -4.125 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -3.316 -13.449 -4.375 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -2.609 -14.545 -5.546 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -1.024 -15.384 -3.843 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -1.653 -14.245 -2.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -2.607 -16.430 -2.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -3.816 -15.326 -2.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -3.206 -16.430 -3.957 1.00 0.00 H new ATOM 1186 N GLY A 75 -0.206 -9.766 -8.530 1.00 0.00 N ATOM 1187 CA GLY A 75 -0.468 -8.907 -9.663 1.00 0.00 C ATOM 1188 C GLY A 75 -0.593 -7.467 -9.224 1.00 0.00 C ATOM 1189 O GLY A 75 0.369 -6.869 -8.744 1.00 0.00 O ATOM 0 H GLY A 75 0.771 -10.032 -8.408 1.00 0.00 H new ATOM 0 HA2 GLY A 75 0.337 -9.002 -10.391 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -1.386 -9.222 -10.160 1.00 0.00 H new ATOM 1193 N THR A 76 -1.781 -6.907 -9.382 1.00 0.00 N ATOM 1194 CA THR A 76 -2.062 -5.571 -8.888 1.00 0.00 C ATOM 1195 C THR A 76 -3.048 -5.632 -7.727 1.00 0.00 C ATOM 1196 O THR A 76 -3.538 -4.608 -7.250 1.00 0.00 O ATOM 1197 CB THR A 76 -2.631 -4.671 -10.003 1.00 0.00 C ATOM 1198 OG1 THR A 76 -3.731 -5.329 -10.647 1.00 0.00 O ATOM 1199 CG2 THR A 76 -1.558 -4.333 -11.028 1.00 0.00 C ATOM 0 H THR A 76 -2.567 -7.359 -9.850 1.00 0.00 H new ATOM 0 HA THR A 76 -1.122 -5.141 -8.543 1.00 0.00 H new ATOM 0 HB THR A 76 -2.979 -3.742 -9.551 1.00 0.00 H new ATOM 0 HG1 THR A 76 -4.089 -4.752 -11.353 1.00 0.00 H new ATOM 0 HG21 THR A 76 -1.984 -3.697 -11.804 1.00 0.00 H new ATOM 0 HG22 THR A 76 -0.739 -3.807 -10.537 1.00 0.00 H new ATOM 0 HG23 THR A 76 -1.182 -5.252 -11.477 1.00 0.00 H new ATOM 1207 N ARG A 77 -3.336 -6.846 -7.274 1.00 0.00 N ATOM 1208 CA ARG A 77 -4.276 -7.047 -6.186 1.00 0.00 C ATOM 1209 C ARG A 77 -3.569 -6.988 -4.838 1.00 0.00 C ATOM 1210 O ARG A 77 -2.679 -7.794 -4.548 1.00 0.00 O ATOM 1211 CB ARG A 77 -5.020 -8.375 -6.348 1.00 0.00 C ATOM 1212 CG ARG A 77 -5.844 -8.770 -5.131 1.00 0.00 C ATOM 1213 CD ARG A 77 -6.809 -9.900 -5.453 1.00 0.00 C ATOM 1214 NE ARG A 77 -7.951 -9.432 -6.237 1.00 0.00 N ATOM 1215 CZ ARG A 77 -8.375 -10.009 -7.360 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -7.702 -11.027 -7.883 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -9.464 -9.553 -7.970 1.00 0.00 N ATOM 0 H ARG A 77 -2.930 -7.705 -7.646 1.00 0.00 H new ATOM 0 HA ARG A 77 -5.008 -6.240 -6.221 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -5.678 -8.309 -7.215 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.296 -9.163 -6.557 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -5.179 -9.077 -4.324 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -6.402 -7.905 -4.772 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -6.284 -10.680 -6.005 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -7.164 -10.350 -4.526 1.00 0.00 H new ATOM 0 HE ARG A 77 -8.455 -8.611 -5.902 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -6.858 -11.369 -7.425 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -8.029 -11.467 -8.743 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -9.974 -8.762 -7.578 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -9.789 -9.994 -8.830 1.00 0.00 H new ATOM 1231 N PHE A 78 -3.970 -6.014 -4.036 1.00 0.00 N ATOM 1232 CA PHE A 78 -3.452 -5.840 -2.689 1.00 0.00 C ATOM 1233 C PHE A 78 -3.940 -6.971 -1.789 1.00 0.00 C ATOM 1234 O PHE A 78 -5.136 -7.087 -1.520 1.00 0.00 O ATOM 1235 CB PHE A 78 -3.914 -4.480 -2.146 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.507 -4.192 -0.727 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -2.282 -3.611 -0.447 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -4.360 -4.487 0.328 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -1.915 -3.328 0.853 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -3.996 -4.209 1.630 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.771 -3.629 1.893 1.00 0.00 C ATOM 0 H PHE A 78 -4.667 -5.319 -4.303 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.363 -5.867 -2.708 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -3.516 -3.695 -2.789 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -5.001 -4.428 -2.214 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -1.605 -3.376 -1.256 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -5.320 -4.939 0.127 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -0.958 -2.871 1.057 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -4.668 -4.445 2.442 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.483 -3.411 2.911 1.00 0.00 H new ATOM 1251 N VAL A 79 -3.020 -7.819 -1.351 1.00 0.00 N ATOM 1252 CA VAL A 79 -3.365 -8.897 -0.435 1.00 0.00 C ATOM 1253 C VAL A 79 -3.176 -8.429 1.002 1.00 0.00 C ATOM 1254 O VAL A 79 -3.978 -8.736 1.887 1.00 0.00 O ATOM 1255 CB VAL A 79 -2.508 -10.158 -0.692 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -2.910 -11.291 0.242 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -2.627 -10.595 -2.144 1.00 0.00 C ATOM 0 H VAL A 79 -2.035 -7.782 -1.613 1.00 0.00 H new ATOM 0 HA VAL A 79 -4.409 -9.162 -0.604 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.467 -9.907 -0.489 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -2.292 -12.166 0.040 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -2.768 -10.977 1.276 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -3.958 -11.542 0.079 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -2.018 -11.484 -2.308 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -3.669 -10.822 -2.371 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -2.280 -9.793 -2.795 1.00 0.00 H new ATOM 1267 N GLY A 80 -2.115 -7.668 1.220 1.00 0.00 N ATOM 1268 CA GLY A 80 -1.848 -7.123 2.530 1.00 0.00 C ATOM 1269 C GLY A 80 -0.525 -6.395 2.578 1.00 0.00 C ATOM 1270 O GLY A 80 0.402 -6.731 1.839 1.00 0.00 O ATOM 0 H GLY A 80 -1.431 -7.418 0.506 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -2.649 -6.439 2.809 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -1.846 -7.928 3.265 1.00 0.00 H new ATOM 1274 N PHE A 81 -0.440 -5.385 3.427 1.00 0.00 N ATOM 1275 CA PHE A 81 0.801 -4.658 3.620 1.00 0.00 C ATOM 1276 C PHE A 81 1.381 -4.990 4.982 1.00 0.00 C ATOM 1277 O PHE A 81 0.755 -4.739 6.015 1.00 0.00 O ATOM 1278 CB PHE A 81 0.579 -3.149 3.485 1.00 0.00 C ATOM 1279 CG PHE A 81 1.822 -2.336 3.721 1.00 0.00 C ATOM 1280 CD1 PHE A 81 2.947 -2.513 2.931 1.00 0.00 C ATOM 1281 CD2 PHE A 81 1.863 -1.394 4.736 1.00 0.00 C ATOM 1282 CE1 PHE A 81 4.089 -1.767 3.150 1.00 0.00 C ATOM 1283 CE2 PHE A 81 3.000 -0.643 4.958 1.00 0.00 C ATOM 1284 CZ PHE A 81 4.115 -0.831 4.164 1.00 0.00 C ATOM 0 H PHE A 81 -1.218 -5.050 3.995 1.00 0.00 H new ATOM 0 HA PHE A 81 1.507 -4.962 2.847 1.00 0.00 H new ATOM 0 HB2 PHE A 81 0.198 -2.934 2.487 1.00 0.00 H new ATOM 0 HB3 PHE A 81 -0.189 -2.838 4.193 1.00 0.00 H new ATOM 0 HD1 PHE A 81 2.931 -3.243 2.135 1.00 0.00 H new ATOM 0 HD2 PHE A 81 0.995 -1.245 5.361 1.00 0.00 H new ATOM 0 HE1 PHE A 81 4.960 -1.916 2.529 1.00 0.00 H new ATOM 0 HE2 PHE A 81 3.018 0.090 5.751 1.00 0.00 H new ATOM 0 HZ PHE A 81 5.006 -0.246 4.337 1.00 0.00 H new ATOM 1294 N VAL A 82 2.566 -5.570 4.978 1.00 0.00 N ATOM 1295 CA VAL A 82 3.230 -5.953 6.205 1.00 0.00 C ATOM 1296 C VAL A 82 4.308 -4.938 6.545 1.00 0.00 C ATOM 1297 O VAL A 82 5.417 -4.990 6.010 1.00 0.00 O ATOM 1298 CB VAL A 82 3.858 -7.361 6.102 1.00 0.00 C ATOM 1299 CG1 VAL A 82 4.455 -7.787 7.435 1.00 0.00 C ATOM 1300 CG2 VAL A 82 2.830 -8.375 5.624 1.00 0.00 C ATOM 0 H VAL A 82 3.090 -5.787 4.130 1.00 0.00 H new ATOM 0 HA VAL A 82 2.479 -5.978 6.995 1.00 0.00 H new ATOM 0 HB VAL A 82 4.663 -7.320 5.368 1.00 0.00 H new ATOM 0 HG11 VAL A 82 4.891 -8.781 7.337 1.00 0.00 H new ATOM 0 HG12 VAL A 82 5.229 -7.079 7.730 1.00 0.00 H new ATOM 0 HG13 VAL A 82 3.673 -7.807 8.194 1.00 0.00 H new ATOM 0 HG21 VAL A 82 3.293 -9.360 5.559 1.00 0.00 H new ATOM 0 HG22 VAL A 82 1.999 -8.411 6.329 1.00 0.00 H new ATOM 0 HG23 VAL A 82 2.460 -8.082 4.642 1.00 0.00 H new ATOM 1310 N SER A 83 3.962 -3.992 7.401 1.00 0.00 N ATOM 1311 CA SER A 83 4.910 -2.998 7.869 1.00 0.00 C ATOM 1312 C SER A 83 6.017 -3.668 8.683 1.00 0.00 C ATOM 1313 O SER A 83 5.988 -4.880 8.914 1.00 0.00 O ATOM 1314 CB SER A 83 4.181 -1.963 8.729 1.00 0.00 C ATOM 1315 OG SER A 83 3.012 -1.484 8.085 1.00 0.00 O ATOM 0 H SER A 83 3.024 -3.892 7.788 1.00 0.00 H new ATOM 0 HA SER A 83 5.361 -2.501 7.010 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.913 -2.408 9.687 1.00 0.00 H new ATOM 0 HB3 SER A 83 4.849 -1.128 8.941 1.00 0.00 H new ATOM 0 HG SER A 83 3.218 -1.269 7.151 1.00 0.00 H new