USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=16 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 6 GLN : amide:sc= 0.649 K(o=1.2,f=0.67) USER MOD Set 1.2: A 72 SER OG : rot 150:sc= 0.571 USER MOD Set 2.1: A 14 LYS NZ :NH3+ -140:sc= -0.536 (180deg=-3.54!) USER MOD Set 2.2: A 60 TYR OH : rot 180:sc= 0.865 USER MOD Set 3.1: A 7 LYS NZ :NH3+ -165:sc= 1.23 (180deg=0) USER MOD Set 3.2: A 46 ASN : amide:sc= 1.03 K(o=2.3,f=-4.1) USER MOD Set 4.1: A 5 GLN : amide:sc= 1.02 K(o=2.2,f=-0.0017) USER MOD Set 4.2: A 51 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.012) USER MOD Set 4.3: A 73 TYR OH : rot 91:sc= 1.2 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 12 SER OG : rot -143:sc= 1.29 USER MOD Single : A 13 ASN : amide:sc= -0.0811 K(o=-0.081,f=-2.8!) USER MOD Single : A 17 LYS NZ :NH3+ 138:sc= 0.311 (180deg=-0.502) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc=-0.000682 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 59 GLN : amide:sc= 0.742 K(o=0.74,f=-6.8!) USER MOD Single : A 61 HIS : no HD1:sc= 0 X(o=0,f=-2.6e-05) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -0.547 K(o=-0.55,f=-1.2!) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.011) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot -104:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 3.896 -10.561 -5.798 1.00 0.00 N ATOM 64 CA GLN A 5 5.159 -9.897 -5.562 1.00 0.00 C ATOM 65 C GLN A 5 5.218 -9.412 -4.129 1.00 0.00 C ATOM 66 O GLN A 5 4.403 -8.590 -3.706 1.00 0.00 O ATOM 67 CB GLN A 5 5.373 -8.731 -6.527 1.00 0.00 C ATOM 68 CG GLN A 5 5.573 -9.161 -7.971 1.00 0.00 C ATOM 69 CD GLN A 5 6.040 -8.022 -8.857 1.00 0.00 C ATOM 70 OE1 GLN A 5 5.731 -6.856 -8.609 1.00 0.00 O ATOM 71 NE2 GLN A 5 6.801 -8.347 -9.890 1.00 0.00 N ATOM 0 HA GLN A 5 5.959 -10.616 -5.737 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.513 -8.063 -6.472 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.243 -8.159 -6.204 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.304 -9.969 -8.008 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.637 -9.560 -8.361 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.036 -9.324 -10.063 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.153 -7.620 -10.513 1.00 0.00 H new ATOM 80 N GLN A 6 6.148 -9.966 -3.374 1.00 0.00 N ATOM 81 CA GLN A 6 6.396 -9.509 -2.025 1.00 0.00 C ATOM 82 C GLN A 6 7.632 -8.629 -2.026 1.00 0.00 C ATOM 83 O GLN A 6 8.750 -9.106 -2.229 1.00 0.00 O ATOM 84 CB GLN A 6 6.569 -10.691 -1.070 1.00 0.00 C ATOM 85 CG GLN A 6 5.397 -11.661 -1.091 1.00 0.00 C ATOM 86 CD GLN A 6 5.483 -12.698 0.008 1.00 0.00 C ATOM 87 OE1 GLN A 6 6.083 -13.759 -0.168 1.00 0.00 O ATOM 88 NE2 GLN A 6 4.871 -12.405 1.144 1.00 0.00 N ATOM 0 H GLN A 6 6.745 -10.736 -3.676 1.00 0.00 H new ATOM 0 HA GLN A 6 5.540 -8.933 -1.675 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.481 -11.229 -1.330 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.700 -10.313 -0.056 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.466 -11.103 -0.988 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.362 -12.163 -2.058 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.386 -11.514 1.247 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.885 -13.070 1.917 1.00 0.00 H new ATOM 97 N LYS A 7 7.419 -7.343 -1.831 1.00 0.00 N ATOM 98 CA LYS A 7 8.486 -6.364 -1.922 1.00 0.00 C ATOM 99 C LYS A 7 8.413 -5.403 -0.749 1.00 0.00 C ATOM 100 O LYS A 7 7.327 -4.981 -0.357 1.00 0.00 O ATOM 101 CB LYS A 7 8.364 -5.594 -3.245 1.00 0.00 C ATOM 102 CG LYS A 7 9.330 -4.423 -3.389 1.00 0.00 C ATOM 103 CD LYS A 7 10.763 -4.878 -3.625 1.00 0.00 C ATOM 104 CE LYS A 7 10.916 -5.568 -4.973 1.00 0.00 C ATOM 105 NZ LYS A 7 12.343 -5.822 -5.302 1.00 0.00 N ATOM 0 H LYS A 7 6.506 -6.948 -1.606 1.00 0.00 H new ATOM 0 HA LYS A 7 9.448 -6.876 -1.893 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.528 -6.287 -4.070 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.344 -5.221 -3.340 1.00 0.00 H new ATOM 0 HG2 LYS A 7 9.011 -3.792 -4.219 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.290 -3.810 -2.489 1.00 0.00 H new ATOM 0 HD2 LYS A 7 11.431 -4.018 -3.578 1.00 0.00 H new ATOM 0 HD3 LYS A 7 11.065 -5.560 -2.830 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.371 -6.512 -4.962 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.468 -4.950 -5.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.431 -6.053 -6.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.904 -4.972 -5.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.694 -6.619 -4.733 1.00 0.00 H new ATOM 119 N GLN A 8 9.563 -5.081 -0.174 1.00 0.00 N ATOM 120 CA GLN A 8 9.622 -4.066 0.861 1.00 0.00 C ATOM 121 C GLN A 8 9.519 -2.691 0.213 1.00 0.00 C ATOM 122 O GLN A 8 10.443 -2.240 -0.466 1.00 0.00 O ATOM 123 CB GLN A 8 10.912 -4.190 1.676 1.00 0.00 C ATOM 124 CG GLN A 8 11.095 -5.564 2.307 1.00 0.00 C ATOM 125 CD GLN A 8 12.269 -5.624 3.266 1.00 0.00 C ATOM 126 OE1 GLN A 8 13.247 -4.891 3.123 1.00 0.00 O ATOM 127 NE2 GLN A 8 12.186 -6.514 4.242 1.00 0.00 N ATOM 0 H GLN A 8 10.461 -5.506 -0.406 1.00 0.00 H new ATOM 0 HA GLN A 8 8.788 -4.204 1.549 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.764 -3.978 1.030 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.912 -3.434 2.461 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.184 -5.838 2.839 1.00 0.00 H new ATOM 0 HG3 GLN A 8 11.238 -6.303 1.519 1.00 0.00 H new ATOM 0 HE21 GLN A 8 11.357 -7.103 4.326 1.00 0.00 H new ATOM 0 HE22 GLN A 8 12.951 -6.611 4.910 1.00 0.00 H new ATOM 136 N VAL A 9 8.376 -2.052 0.391 1.00 0.00 N ATOM 137 CA VAL A 9 8.096 -0.787 -0.270 1.00 0.00 C ATOM 138 C VAL A 9 7.955 0.343 0.733 1.00 0.00 C ATOM 139 O VAL A 9 7.820 0.115 1.937 1.00 0.00 O ATOM 140 CB VAL A 9 6.806 -0.855 -1.112 1.00 0.00 C ATOM 141 CG1 VAL A 9 6.977 -1.798 -2.292 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.626 -1.281 -0.249 1.00 0.00 C ATOM 0 H VAL A 9 7.623 -2.389 0.990 1.00 0.00 H new ATOM 0 HA VAL A 9 8.945 -0.592 -0.926 1.00 0.00 H new ATOM 0 HB VAL A 9 6.603 0.142 -1.504 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.053 -1.829 -2.870 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.790 -1.444 -2.926 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.210 -2.798 -1.927 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.725 -1.323 -0.860 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.823 -2.265 0.176 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.485 -0.560 0.556 1.00 0.00 H new ATOM 152 N VAL A 10 7.995 1.561 0.224 1.00 0.00 N ATOM 153 CA VAL A 10 7.785 2.740 1.039 1.00 0.00 C ATOM 154 C VAL A 10 6.373 3.263 0.834 1.00 0.00 C ATOM 155 O VAL A 10 5.994 3.602 -0.287 1.00 0.00 O ATOM 156 CB VAL A 10 8.775 3.865 0.675 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.661 5.024 1.654 1.00 0.00 C ATOM 158 CG2 VAL A 10 10.199 3.340 0.623 1.00 0.00 C ATOM 0 H VAL A 10 8.173 1.759 -0.761 1.00 0.00 H new ATOM 0 HA VAL A 10 7.943 2.451 2.078 1.00 0.00 H new ATOM 0 HB VAL A 10 8.516 4.233 -0.318 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.369 5.805 1.377 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.648 5.426 1.626 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.884 4.673 2.661 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.877 4.153 0.364 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.473 2.935 1.597 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.270 2.555 -0.130 1.00 0.00 H new ATOM 168 N VAL A 11 5.589 3.300 1.900 1.00 0.00 N ATOM 169 CA VAL A 11 4.294 3.957 1.848 1.00 0.00 C ATOM 170 C VAL A 11 4.520 5.449 1.648 1.00 0.00 C ATOM 171 O VAL A 11 4.876 6.169 2.583 1.00 0.00 O ATOM 172 CB VAL A 11 3.467 3.708 3.125 1.00 0.00 C ATOM 173 CG1 VAL A 11 2.071 4.295 2.984 1.00 0.00 C ATOM 174 CG2 VAL A 11 3.397 2.219 3.427 1.00 0.00 C ATOM 0 H VAL A 11 5.824 2.887 2.803 1.00 0.00 H new ATOM 0 HA VAL A 11 3.723 3.542 1.017 1.00 0.00 H new ATOM 0 HB VAL A 11 3.961 4.206 3.959 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.504 4.108 3.896 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.143 5.369 2.815 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.564 3.829 2.139 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.810 2.058 4.331 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.926 1.700 2.592 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.404 1.830 3.575 1.00 0.00 H new ATOM 184 N SER A 12 4.345 5.890 0.416 1.00 0.00 N ATOM 185 CA SER A 12 4.775 7.213 0.004 1.00 0.00 C ATOM 186 C SER A 12 3.709 8.271 0.262 1.00 0.00 C ATOM 187 O SER A 12 3.914 9.186 1.060 1.00 0.00 O ATOM 188 CB SER A 12 5.152 7.174 -1.480 1.00 0.00 C ATOM 189 OG SER A 12 5.609 8.430 -1.943 1.00 0.00 O ATOM 0 H SER A 12 3.903 5.344 -0.324 1.00 0.00 H new ATOM 0 HA SER A 12 5.643 7.494 0.601 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.928 6.425 -1.637 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.287 6.864 -2.066 1.00 0.00 H new ATOM 0 HG SER A 12 5.297 8.574 -2.861 1.00 0.00 H new ATOM 195 N ASN A 13 2.573 8.144 -0.403 1.00 0.00 N ATOM 196 CA ASN A 13 1.546 9.171 -0.342 1.00 0.00 C ATOM 197 C ASN A 13 0.166 8.549 -0.505 1.00 0.00 C ATOM 198 O ASN A 13 0.043 7.418 -0.976 1.00 0.00 O ATOM 199 CB ASN A 13 1.802 10.212 -1.441 1.00 0.00 C ATOM 200 CG ASN A 13 0.861 11.400 -1.374 1.00 0.00 C ATOM 201 OD1 ASN A 13 0.403 11.790 -0.299 1.00 0.00 O ATOM 202 ND2 ASN A 13 0.567 11.980 -2.525 1.00 0.00 N ATOM 0 H ASN A 13 2.339 7.343 -0.989 1.00 0.00 H new ATOM 0 HA ASN A 13 1.583 9.662 0.630 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.830 10.567 -1.363 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.703 9.733 -2.415 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.062 12.783 -2.546 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.969 11.624 -3.393 1.00 0.00 H new ATOM 209 N LYS A 14 -0.862 9.277 -0.103 1.00 0.00 N ATOM 210 CA LYS A 14 -2.229 8.814 -0.251 1.00 0.00 C ATOM 211 C LYS A 14 -2.842 9.394 -1.520 1.00 0.00 C ATOM 212 O LYS A 14 -2.631 10.563 -1.852 1.00 0.00 O ATOM 213 CB LYS A 14 -3.060 9.210 0.972 1.00 0.00 C ATOM 214 CG LYS A 14 -4.528 8.835 0.862 1.00 0.00 C ATOM 215 CD LYS A 14 -5.341 9.281 2.072 1.00 0.00 C ATOM 216 CE LYS A 14 -5.343 10.796 2.259 1.00 0.00 C ATOM 217 NZ LYS A 14 -4.108 11.297 2.928 1.00 0.00 N ATOM 0 H LYS A 14 -0.773 10.196 0.331 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.226 7.727 -0.328 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.638 8.733 1.857 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.980 10.287 1.121 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.947 9.285 -0.038 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.615 7.754 0.749 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.368 8.932 1.963 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.938 8.810 2.968 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.445 11.277 1.286 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.213 11.084 2.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.359 12.046 3.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.646 10.515 3.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.457 11.680 2.213 1.00 0.00 H new ATOM 231 N ARG A 15 -3.583 8.570 -2.238 1.00 0.00 N ATOM 232 CA ARG A 15 -4.239 8.998 -3.461 1.00 0.00 C ATOM 233 C ARG A 15 -5.737 8.773 -3.348 1.00 0.00 C ATOM 234 O ARG A 15 -6.210 7.645 -3.437 1.00 0.00 O ATOM 235 CB ARG A 15 -3.678 8.231 -4.662 1.00 0.00 C ATOM 236 CG ARG A 15 -2.194 8.467 -4.921 1.00 0.00 C ATOM 237 CD ARG A 15 -1.923 9.816 -5.575 1.00 0.00 C ATOM 238 NE ARG A 15 -2.279 10.948 -4.719 1.00 0.00 N ATOM 239 CZ ARG A 15 -2.581 12.161 -5.184 1.00 0.00 C ATOM 240 NH1 ARG A 15 -2.529 12.406 -6.489 1.00 0.00 N ATOM 241 NH2 ARG A 15 -2.908 13.132 -4.342 1.00 0.00 N ATOM 0 H ARG A 15 -3.747 7.593 -1.993 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.050 10.061 -3.610 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.842 7.165 -4.506 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.239 8.513 -5.553 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.650 8.408 -3.978 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.809 7.673 -5.561 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.866 9.882 -5.835 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.485 9.881 -6.507 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.297 10.801 -3.710 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.258 11.666 -7.136 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.760 13.334 -6.843 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.929 12.951 -3.338 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.139 14.060 -4.698 1.00 0.00 H new ATOM 255 N GLU A 16 -6.477 9.841 -3.115 1.00 0.00 N ATOM 256 CA GLU A 16 -7.923 9.743 -3.011 1.00 0.00 C ATOM 257 C GLU A 16 -8.557 9.901 -4.382 1.00 0.00 C ATOM 258 O GLU A 16 -8.656 11.015 -4.898 1.00 0.00 O ATOM 259 CB GLU A 16 -8.476 10.813 -2.066 1.00 0.00 C ATOM 260 CG GLU A 16 -7.892 10.764 -0.665 1.00 0.00 C ATOM 261 CD GLU A 16 -8.473 11.836 0.235 1.00 0.00 C ATOM 262 OE1 GLU A 16 -8.268 13.032 -0.054 1.00 0.00 O ATOM 263 OE2 GLU A 16 -9.141 11.488 1.230 1.00 0.00 O ATOM 0 H GLU A 16 -6.104 10.783 -2.994 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.167 8.760 -2.608 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.282 11.796 -2.495 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.558 10.701 -2.001 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.081 9.783 -0.228 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.810 10.885 -0.720 1.00 0.00 H new ATOM 270 N LYS A 17 -8.930 8.789 -4.997 1.00 0.00 N ATOM 271 CA LYS A 17 -9.670 8.835 -6.252 1.00 0.00 C ATOM 272 C LYS A 17 -11.173 8.812 -6.006 1.00 0.00 C ATOM 273 O LYS A 17 -11.724 7.788 -5.599 1.00 0.00 O ATOM 274 CB LYS A 17 -9.308 7.658 -7.160 1.00 0.00 C ATOM 275 CG LYS A 17 -7.910 7.707 -7.740 1.00 0.00 C ATOM 276 CD LYS A 17 -7.701 6.577 -8.735 1.00 0.00 C ATOM 277 CE LYS A 17 -6.259 6.496 -9.200 1.00 0.00 C ATOM 278 NZ LYS A 17 -5.324 6.339 -8.061 1.00 0.00 N ATOM 0 H LYS A 17 -8.735 7.849 -4.652 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.393 9.768 -6.743 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.418 6.733 -6.593 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.025 7.617 -7.980 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.749 8.666 -8.232 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.175 7.633 -6.938 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.989 5.631 -8.276 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.353 6.725 -9.596 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.144 5.655 -9.884 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.005 7.398 -9.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.595 5.639 -8.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.872 7.253 -7.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.849 6.015 -7.223 1.00 0.00 H new ATOM 580 N ARG A 37 -12.264 6.948 -1.835 1.00 0.00 N ATOM 581 CA ARG A 37 -11.620 5.697 -1.486 1.00 0.00 C ATOM 582 C ARG A 37 -10.135 5.938 -1.282 1.00 0.00 C ATOM 583 O ARG A 37 -9.443 6.416 -2.180 1.00 0.00 O ATOM 584 CB ARG A 37 -11.871 4.635 -2.557 1.00 0.00 C ATOM 585 CG ARG A 37 -13.281 4.070 -2.503 1.00 0.00 C ATOM 586 CD ARG A 37 -13.527 3.031 -3.585 1.00 0.00 C ATOM 587 NE ARG A 37 -13.643 3.627 -4.913 1.00 0.00 N ATOM 588 CZ ARG A 37 -14.806 3.812 -5.543 1.00 0.00 C ATOM 589 NH1 ARG A 37 -15.952 3.511 -4.943 1.00 0.00 N ATOM 590 NH2 ARG A 37 -14.828 4.305 -6.773 1.00 0.00 N ATOM 0 HA ARG A 37 -12.046 5.320 -0.556 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.695 5.069 -3.541 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.154 3.824 -2.434 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.453 3.621 -1.525 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.000 4.882 -2.612 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.710 2.309 -3.584 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -14.440 2.481 -3.356 1.00 0.00 H new ATOM 0 HE ARG A 37 -12.788 3.918 -5.386 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.948 3.136 -3.995 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.836 3.655 -5.431 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -13.955 4.545 -7.242 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.718 4.445 -7.251 1.00 0.00 H new ATOM 604 N TYR A 38 -9.667 5.636 -0.086 1.00 0.00 N ATOM 605 CA TYR A 38 -8.305 5.943 0.301 1.00 0.00 C ATOM 606 C TYR A 38 -7.330 4.945 -0.300 1.00 0.00 C ATOM 607 O TYR A 38 -7.262 3.802 0.136 1.00 0.00 O ATOM 608 CB TYR A 38 -8.182 5.948 1.828 1.00 0.00 C ATOM 609 CG TYR A 38 -9.131 6.913 2.504 1.00 0.00 C ATOM 610 CD1 TYR A 38 -8.756 8.227 2.743 1.00 0.00 C ATOM 611 CD2 TYR A 38 -10.405 6.513 2.892 1.00 0.00 C ATOM 612 CE1 TYR A 38 -9.622 9.115 3.349 1.00 0.00 C ATOM 613 CE2 TYR A 38 -11.276 7.396 3.499 1.00 0.00 C ATOM 614 CZ TYR A 38 -10.879 8.698 3.724 1.00 0.00 C ATOM 615 OH TYR A 38 -11.745 9.590 4.319 1.00 0.00 O ATOM 0 H TYR A 38 -10.216 5.174 0.639 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.056 6.933 -0.081 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.370 4.942 2.204 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -7.159 6.205 2.102 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.771 8.560 2.450 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -10.719 5.495 2.716 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.314 10.134 3.528 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -12.262 7.069 3.796 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.591 9.139 4.521 1.00 0.00 H new ATOM 625 N GLU A 39 -6.587 5.377 -1.300 1.00 0.00 N ATOM 626 CA GLU A 39 -5.558 4.540 -1.888 1.00 0.00 C ATOM 627 C GLU A 39 -4.195 4.986 -1.401 1.00 0.00 C ATOM 628 O GLU A 39 -4.004 6.151 -1.037 1.00 0.00 O ATOM 629 CB GLU A 39 -5.583 4.607 -3.414 1.00 0.00 C ATOM 630 CG GLU A 39 -6.853 4.084 -4.059 1.00 0.00 C ATOM 631 CD GLU A 39 -6.699 3.938 -5.560 1.00 0.00 C ATOM 632 OE1 GLU A 39 -6.671 4.970 -6.261 1.00 0.00 O ATOM 633 OE2 GLU A 39 -6.573 2.791 -6.041 1.00 0.00 O ATOM 0 H GLU A 39 -6.676 6.301 -1.722 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.754 3.512 -1.582 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.439 5.643 -3.719 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.737 4.040 -3.801 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.112 3.119 -3.624 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.678 4.763 -3.842 1.00 0.00 H new ATOM 640 N ALA A 40 -3.246 4.072 -1.402 1.00 0.00 N ATOM 641 CA ALA A 40 -1.896 4.385 -0.983 1.00 0.00 C ATOM 642 C ALA A 40 -0.918 4.161 -2.123 1.00 0.00 C ATOM 643 O ALA A 40 -1.074 3.229 -2.912 1.00 0.00 O ATOM 644 CB ALA A 40 -1.506 3.549 0.228 1.00 0.00 C ATOM 0 H ALA A 40 -3.386 3.103 -1.689 1.00 0.00 H new ATOM 0 HA ALA A 40 -1.859 5.437 -0.701 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.488 3.797 0.529 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.189 3.759 1.051 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.561 2.491 -0.028 1.00 0.00 H new ATOM 650 N SER A 41 0.072 5.030 -2.220 1.00 0.00 N ATOM 651 CA SER A 41 1.126 4.889 -3.204 1.00 0.00 C ATOM 652 C SER A 41 2.306 4.156 -2.591 1.00 0.00 C ATOM 653 O SER A 41 2.887 4.614 -1.602 1.00 0.00 O ATOM 654 CB SER A 41 1.566 6.257 -3.724 1.00 0.00 C ATOM 655 OG SER A 41 0.467 6.985 -4.237 1.00 0.00 O ATOM 0 H SER A 41 0.167 5.850 -1.621 1.00 0.00 H new ATOM 0 HA SER A 41 0.743 4.311 -4.046 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.036 6.822 -2.919 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.317 6.129 -4.504 1.00 0.00 H new ATOM 0 HG SER A 41 0.775 7.857 -4.562 1.00 0.00 H new ATOM 661 N PHE A 42 2.651 3.024 -3.166 1.00 0.00 N ATOM 662 CA PHE A 42 3.755 2.229 -2.671 1.00 0.00 C ATOM 663 C PHE A 42 4.969 2.427 -3.561 1.00 0.00 C ATOM 664 O PHE A 42 4.970 2.047 -4.732 1.00 0.00 O ATOM 665 CB PHE A 42 3.361 0.755 -2.601 1.00 0.00 C ATOM 666 CG PHE A 42 2.205 0.490 -1.677 1.00 0.00 C ATOM 667 CD1 PHE A 42 2.403 0.387 -0.309 1.00 0.00 C ATOM 668 CD2 PHE A 42 0.920 0.351 -2.176 1.00 0.00 C ATOM 669 CE1 PHE A 42 1.341 0.149 0.543 1.00 0.00 C ATOM 670 CE2 PHE A 42 -0.146 0.114 -1.330 1.00 0.00 C ATOM 671 CZ PHE A 42 0.065 0.011 0.032 1.00 0.00 C ATOM 0 H PHE A 42 2.180 2.632 -3.981 1.00 0.00 H new ATOM 0 HA PHE A 42 4.008 2.555 -1.662 1.00 0.00 H new ATOM 0 HB2 PHE A 42 3.104 0.407 -3.602 1.00 0.00 H new ATOM 0 HB3 PHE A 42 4.221 0.172 -2.272 1.00 0.00 H new ATOM 0 HD1 PHE A 42 3.399 0.494 0.096 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.750 0.429 -3.240 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.509 0.071 1.607 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.143 0.009 -1.732 1.00 0.00 H new ATOM 0 HZ PHE A 42 -0.766 -0.177 0.696 1.00 0.00 H new ATOM 681 N LYS A 43 5.983 3.054 -2.993 1.00 0.00 N ATOM 682 CA LYS A 43 7.188 3.404 -3.721 1.00 0.00 C ATOM 683 C LYS A 43 8.252 2.332 -3.526 1.00 0.00 C ATOM 684 O LYS A 43 8.715 2.102 -2.406 1.00 0.00 O ATOM 685 CB LYS A 43 7.686 4.765 -3.227 1.00 0.00 C ATOM 686 CG LYS A 43 8.842 5.347 -4.023 1.00 0.00 C ATOM 687 CD LYS A 43 9.187 6.735 -3.510 1.00 0.00 C ATOM 688 CE LYS A 43 10.341 7.358 -4.274 1.00 0.00 C ATOM 689 NZ LYS A 43 10.658 8.721 -3.769 1.00 0.00 N ATOM 0 H LYS A 43 5.994 3.335 -2.013 1.00 0.00 H new ATOM 0 HA LYS A 43 6.972 3.467 -4.787 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.855 5.471 -3.250 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.993 4.668 -2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.712 4.695 -3.943 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.577 5.397 -5.079 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.311 7.378 -3.590 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.443 6.676 -2.452 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.222 6.722 -4.186 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.091 7.411 -5.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.451 9.117 -4.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.824 9.333 -3.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.921 8.667 -2.764 1.00 0.00 H new ATOM 703 N PRO A 44 8.630 1.638 -4.609 1.00 0.00 N ATOM 704 CA PRO A 44 9.623 0.565 -4.558 1.00 0.00 C ATOM 705 C PRO A 44 11.017 1.083 -4.210 1.00 0.00 C ATOM 706 O PRO A 44 11.465 2.098 -4.749 1.00 0.00 O ATOM 707 CB PRO A 44 9.612 -0.022 -5.979 1.00 0.00 C ATOM 708 CG PRO A 44 8.372 0.509 -6.618 1.00 0.00 C ATOM 709 CD PRO A 44 8.110 1.836 -5.969 1.00 0.00 C ATOM 0 HA PRO A 44 9.383 -0.165 -3.785 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.500 0.279 -6.535 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.605 -1.112 -5.954 1.00 0.00 H new ATOM 0 HG2 PRO A 44 8.504 0.620 -7.694 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.534 -0.171 -6.468 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.623 2.648 -6.485 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.048 2.082 -5.965 1.00 0.00 H new ATOM 717 N LEU A 45 11.700 0.370 -3.319 1.00 0.00 N ATOM 718 CA LEU A 45 13.059 0.729 -2.914 1.00 0.00 C ATOM 719 C LEU A 45 14.046 0.568 -4.067 1.00 0.00 C ATOM 720 O LEU A 45 15.174 1.055 -4.005 1.00 0.00 O ATOM 721 CB LEU A 45 13.506 -0.125 -1.727 1.00 0.00 C ATOM 722 CG LEU A 45 12.826 0.196 -0.395 1.00 0.00 C ATOM 723 CD1 LEU A 45 13.245 -0.802 0.673 1.00 0.00 C ATOM 724 CD2 LEU A 45 13.167 1.612 0.044 1.00 0.00 C ATOM 0 H LEU A 45 11.334 -0.464 -2.861 1.00 0.00 H new ATOM 0 HA LEU A 45 13.048 1.778 -2.619 1.00 0.00 H new ATOM 0 HB2 LEU A 45 13.323 -1.173 -1.966 1.00 0.00 H new ATOM 0 HB3 LEU A 45 14.583 -0.009 -1.603 1.00 0.00 H new ATOM 0 HG LEU A 45 11.747 0.122 -0.532 1.00 0.00 H new ATOM 0 HD11 LEU A 45 12.751 -0.557 1.613 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.959 -1.807 0.364 1.00 0.00 H new ATOM 0 HD13 LEU A 45 14.326 -0.758 0.808 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.676 1.827 0.993 1.00 0.00 H new ATOM 0 HD22 LEU A 45 14.246 1.706 0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.823 2.320 -0.710 1.00 0.00 H new ATOM 736 N ASN A 46 13.614 -0.109 -5.123 1.00 0.00 N ATOM 737 CA ASN A 46 14.469 -0.336 -6.282 1.00 0.00 C ATOM 738 C ASN A 46 14.262 0.752 -7.322 1.00 0.00 C ATOM 739 O ASN A 46 14.605 0.582 -8.492 1.00 0.00 O ATOM 740 CB ASN A 46 14.197 -1.711 -6.903 1.00 0.00 C ATOM 741 CG ASN A 46 14.481 -2.857 -5.948 1.00 0.00 C ATOM 742 OD1 ASN A 46 13.588 -3.330 -5.242 1.00 0.00 O ATOM 743 ND2 ASN A 46 15.724 -3.311 -5.918 1.00 0.00 N ATOM 0 H ASN A 46 12.679 -0.510 -5.202 1.00 0.00 H new ATOM 0 HA ASN A 46 15.505 -0.307 -5.943 1.00 0.00 H new ATOM 0 HB2 ASN A 46 13.156 -1.760 -7.222 1.00 0.00 H new ATOM 0 HB3 ASN A 46 14.810 -1.828 -7.796 1.00 0.00 H new ATOM 0 HD21 ASN A 46 15.971 -4.080 -5.295 1.00 0.00 H new ATOM 0 HD22 ASN A 46 16.434 -2.892 -6.518 1.00 0.00 H new ATOM 750 N GLY A 47 13.722 1.875 -6.876 1.00 0.00 N ATOM 751 CA GLY A 47 13.454 2.993 -7.762 1.00 0.00 C ATOM 752 C GLY A 47 12.455 2.643 -8.846 1.00 0.00 C ATOM 753 O GLY A 47 12.836 2.238 -9.943 1.00 0.00 O ATOM 0 H GLY A 47 13.461 2.035 -5.903 1.00 0.00 H new ATOM 0 HA2 GLY A 47 13.075 3.832 -7.179 1.00 0.00 H new ATOM 0 HA3 GLY A 47 14.386 3.320 -8.222 1.00 0.00 H new ATOM 757 N GLY A 48 11.177 2.807 -8.544 1.00 0.00 N ATOM 758 CA GLY A 48 10.144 2.443 -9.490 1.00 0.00 C ATOM 759 C GLY A 48 8.901 3.289 -9.333 1.00 0.00 C ATOM 760 O GLY A 48 8.826 4.129 -8.440 1.00 0.00 O ATOM 0 H GLY A 48 10.836 3.186 -7.660 1.00 0.00 H new ATOM 0 HA2 GLY A 48 10.529 2.550 -10.504 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.886 1.393 -9.357 1.00 0.00 H new ATOM 764 N LEU A 49 7.926 3.052 -10.198 1.00 0.00 N ATOM 765 CA LEU A 49 6.690 3.816 -10.193 1.00 0.00 C ATOM 766 C LEU A 49 5.840 3.450 -8.985 1.00 0.00 C ATOM 767 O LEU A 49 5.764 2.281 -8.595 1.00 0.00 O ATOM 768 CB LEU A 49 5.885 3.574 -11.478 1.00 0.00 C ATOM 769 CG LEU A 49 6.517 4.086 -12.779 1.00 0.00 C ATOM 770 CD1 LEU A 49 7.707 3.233 -13.194 1.00 0.00 C ATOM 771 CD2 LEU A 49 5.481 4.118 -13.888 1.00 0.00 C ATOM 0 H LEU A 49 7.969 2.330 -10.917 1.00 0.00 H new ATOM 0 HA LEU A 49 6.955 4.872 -10.140 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.714 2.502 -11.579 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.908 4.043 -11.364 1.00 0.00 H new ATOM 0 HG LEU A 49 6.879 5.098 -12.599 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.130 3.624 -14.119 1.00 0.00 H new ATOM 0 HD12 LEU A 49 8.464 3.258 -12.410 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.381 2.205 -13.351 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.942 4.483 -14.806 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.092 3.113 -14.052 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.664 4.781 -13.604 1.00 0.00 H new ATOM 783 N GLU A 50 5.199 4.452 -8.398 1.00 0.00 N ATOM 784 CA GLU A 50 4.354 4.244 -7.228 1.00 0.00 C ATOM 785 C GLU A 50 3.065 3.535 -7.623 1.00 0.00 C ATOM 786 O GLU A 50 2.252 4.080 -8.382 1.00 0.00 O ATOM 787 CB GLU A 50 4.013 5.583 -6.573 1.00 0.00 C ATOM 788 CG GLU A 50 5.224 6.427 -6.217 1.00 0.00 C ATOM 789 CD GLU A 50 4.836 7.795 -5.696 1.00 0.00 C ATOM 790 OE1 GLU A 50 4.208 8.565 -6.456 1.00 0.00 O ATOM 791 OE2 GLU A 50 5.161 8.111 -4.537 1.00 0.00 O ATOM 0 H GLU A 50 5.248 5.421 -8.714 1.00 0.00 H new ATOM 0 HA GLU A 50 4.903 3.625 -6.518 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.373 6.152 -7.247 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.436 5.395 -5.668 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.817 5.908 -5.464 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.856 6.542 -7.098 1.00 0.00 H new ATOM 798 N LYS A 51 2.878 2.327 -7.120 1.00 0.00 N ATOM 799 CA LYS A 51 1.645 1.597 -7.364 1.00 0.00 C ATOM 800 C LYS A 51 0.575 2.063 -6.386 1.00 0.00 C ATOM 801 O LYS A 51 0.861 2.309 -5.218 1.00 0.00 O ATOM 802 CB LYS A 51 1.852 0.086 -7.240 1.00 0.00 C ATOM 803 CG LYS A 51 2.653 -0.518 -8.383 1.00 0.00 C ATOM 804 CD LYS A 51 2.603 -2.038 -8.352 1.00 0.00 C ATOM 805 CE LYS A 51 3.312 -2.651 -9.552 1.00 0.00 C ATOM 806 NZ LYS A 51 4.779 -2.415 -9.518 1.00 0.00 N ATOM 0 H LYS A 51 3.559 1.833 -6.544 1.00 0.00 H new ATOM 0 HA LYS A 51 1.323 1.802 -8.385 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.361 -0.126 -6.300 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.879 -0.402 -7.193 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.260 -0.159 -9.334 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.689 -0.185 -8.319 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.066 -2.398 -7.433 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.564 -2.367 -8.336 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.119 -3.723 -9.577 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.899 -2.231 -10.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.228 -2.907 -10.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.968 -1.395 -9.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.168 -2.778 -8.625 1.00 0.00 H new ATOM 820 N THR A 52 -0.643 2.197 -6.878 1.00 0.00 N ATOM 821 CA THR A 52 -1.733 2.728 -6.083 1.00 0.00 C ATOM 822 C THR A 52 -2.782 1.651 -5.826 1.00 0.00 C ATOM 823 O THR A 52 -3.433 1.165 -6.755 1.00 0.00 O ATOM 824 CB THR A 52 -2.373 3.931 -6.800 1.00 0.00 C ATOM 825 OG1 THR A 52 -1.342 4.807 -7.275 1.00 0.00 O ATOM 826 CG2 THR A 52 -3.297 4.702 -5.870 1.00 0.00 C ATOM 0 H THR A 52 -0.902 1.943 -7.831 1.00 0.00 H new ATOM 0 HA THR A 52 -1.334 3.058 -5.124 1.00 0.00 H new ATOM 0 HB THR A 52 -2.963 3.554 -7.635 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.748 5.572 -7.733 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.733 5.545 -6.407 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.093 4.044 -5.520 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.729 5.070 -5.016 1.00 0.00 H new ATOM 834 N PHE A 53 -2.925 1.266 -4.565 1.00 0.00 N ATOM 835 CA PHE A 53 -3.887 0.241 -4.189 1.00 0.00 C ATOM 836 C PHE A 53 -4.960 0.813 -3.276 1.00 0.00 C ATOM 837 O PHE A 53 -4.672 1.638 -2.407 1.00 0.00 O ATOM 838 CB PHE A 53 -3.187 -0.939 -3.510 1.00 0.00 C ATOM 839 CG PHE A 53 -2.316 -1.734 -4.441 1.00 0.00 C ATOM 840 CD1 PHE A 53 -2.871 -2.683 -5.285 1.00 0.00 C ATOM 841 CD2 PHE A 53 -0.947 -1.532 -4.476 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.076 -3.414 -6.145 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.147 -2.260 -5.334 1.00 0.00 C ATOM 844 CZ PHE A 53 -0.712 -3.203 -6.170 1.00 0.00 C ATOM 0 H PHE A 53 -2.388 1.648 -3.787 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.366 -0.118 -5.100 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.579 -0.566 -2.686 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.940 -1.598 -3.077 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -3.937 -2.853 -5.270 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.499 -0.796 -3.824 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.521 -4.150 -6.798 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.920 -2.092 -5.351 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.088 -3.774 -6.842 1.00 0.00 H new ATOM 854 N ARG A 54 -6.190 0.368 -3.490 1.00 0.00 N ATOM 855 CA ARG A 54 -7.341 0.841 -2.733 1.00 0.00 C ATOM 856 C ARG A 54 -7.345 0.277 -1.325 1.00 0.00 C ATOM 857 O ARG A 54 -7.015 -0.892 -1.110 1.00 0.00 O ATOM 858 CB ARG A 54 -8.635 0.455 -3.446 1.00 0.00 C ATOM 859 CG ARG A 54 -8.862 1.193 -4.750 1.00 0.00 C ATOM 860 CD ARG A 54 -9.943 0.526 -5.578 1.00 0.00 C ATOM 861 NE ARG A 54 -10.274 1.288 -6.787 1.00 0.00 N ATOM 862 CZ ARG A 54 -9.529 1.319 -7.897 1.00 0.00 C ATOM 863 NH1 ARG A 54 -8.367 0.682 -7.956 1.00 0.00 N ATOM 864 NH2 ARG A 54 -9.953 2.009 -8.948 1.00 0.00 N ATOM 0 H ARG A 54 -6.419 -0.333 -4.195 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.273 1.927 -2.666 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.623 -0.617 -3.644 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.476 0.647 -2.780 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.145 2.225 -4.542 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -7.933 1.225 -5.319 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -9.614 -0.474 -5.861 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.840 0.407 -4.970 1.00 0.00 H new ATOM 0 HE ARG A 54 -11.135 1.834 -6.780 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -8.030 0.159 -7.147 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -7.810 0.715 -8.810 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -10.840 2.510 -8.905 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -9.391 2.038 -9.799 1.00 0.00 H new ATOM 878 N LEU A 55 -7.731 1.112 -0.379 1.00 0.00 N ATOM 879 CA LEU A 55 -7.779 0.739 1.024 1.00 0.00 C ATOM 880 C LEU A 55 -9.000 1.360 1.693 1.00 0.00 C ATOM 881 O LEU A 55 -9.648 2.251 1.134 1.00 0.00 O ATOM 882 CB LEU A 55 -6.509 1.208 1.748 1.00 0.00 C ATOM 883 CG LEU A 55 -5.207 0.528 1.318 1.00 0.00 C ATOM 884 CD1 LEU A 55 -4.016 1.191 1.994 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.242 -0.956 1.651 1.00 0.00 C ATOM 0 H LEU A 55 -8.022 2.073 -0.562 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.845 -0.347 1.086 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.403 2.282 1.596 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.644 1.049 2.818 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.103 0.637 0.238 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.097 0.697 1.679 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -3.977 2.243 1.712 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.119 1.109 3.076 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.308 -1.421 1.337 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.369 -1.085 2.726 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.075 -1.427 1.128 1.00 0.00 H new ATOM 897 N GLN A 56 -9.318 0.876 2.880 1.00 0.00 N ATOM 898 CA GLN A 56 -10.385 1.448 3.681 1.00 0.00 C ATOM 899 C GLN A 56 -9.790 2.313 4.785 1.00 0.00 C ATOM 900 O GLN A 56 -8.589 2.245 5.044 1.00 0.00 O ATOM 901 CB GLN A 56 -11.253 0.343 4.288 1.00 0.00 C ATOM 902 CG GLN A 56 -11.890 -0.569 3.252 1.00 0.00 C ATOM 903 CD GLN A 56 -12.779 -1.628 3.874 1.00 0.00 C ATOM 904 OE1 GLN A 56 -12.551 -2.065 5.004 1.00 0.00 O ATOM 905 NE2 GLN A 56 -13.796 -2.051 3.145 1.00 0.00 N ATOM 0 H GLN A 56 -8.848 0.081 3.313 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.014 2.065 3.040 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -10.643 -0.258 4.962 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.039 0.799 4.890 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -12.478 0.031 2.558 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -11.107 -1.054 2.670 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -13.952 -1.665 2.214 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -14.426 -2.764 3.513 1.00 0.00 H new ATOM 914 N ALA A 57 -10.629 3.112 5.434 1.00 0.00 N ATOM 915 CA ALA A 57 -10.183 3.994 6.512 1.00 0.00 C ATOM 916 C ALA A 57 -9.480 3.206 7.615 1.00 0.00 C ATOM 917 O ALA A 57 -8.462 3.645 8.156 1.00 0.00 O ATOM 918 CB ALA A 57 -11.362 4.769 7.083 1.00 0.00 C ATOM 0 H ALA A 57 -11.627 3.169 5.233 1.00 0.00 H new ATOM 0 HA ALA A 57 -9.466 4.701 6.095 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -11.015 5.421 7.884 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -11.817 5.371 6.296 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.100 4.070 7.478 1.00 0.00 H new ATOM 924 N GLN A 58 -10.025 2.036 7.932 1.00 0.00 N ATOM 925 CA GLN A 58 -9.434 1.152 8.931 1.00 0.00 C ATOM 926 C GLN A 58 -8.036 0.718 8.507 1.00 0.00 C ATOM 927 O GLN A 58 -7.082 0.820 9.275 1.00 0.00 O ATOM 928 CB GLN A 58 -10.319 -0.079 9.137 1.00 0.00 C ATOM 929 CG GLN A 58 -11.686 0.241 9.716 1.00 0.00 C ATOM 930 CD GLN A 58 -12.599 -0.968 9.762 1.00 0.00 C ATOM 931 OE1 GLN A 58 -12.517 -1.859 8.915 1.00 0.00 O ATOM 932 NE2 GLN A 58 -13.474 -1.008 10.752 1.00 0.00 N ATOM 0 H GLN A 58 -10.880 1.676 7.509 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.359 1.700 9.870 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -10.449 -0.586 8.181 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -9.807 -0.776 9.801 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -11.565 0.639 10.724 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -12.155 1.023 9.119 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -13.509 -0.249 11.433 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -14.114 -1.798 10.835 1.00 0.00 H new ATOM 941 N GLN A 59 -7.923 0.256 7.269 1.00 0.00 N ATOM 942 CA GLN A 59 -6.652 -0.212 6.729 1.00 0.00 C ATOM 943 C GLN A 59 -5.648 0.932 6.623 1.00 0.00 C ATOM 944 O GLN A 59 -4.463 0.756 6.889 1.00 0.00 O ATOM 945 CB GLN A 59 -6.868 -0.842 5.352 1.00 0.00 C ATOM 946 CG GLN A 59 -7.672 -2.133 5.387 1.00 0.00 C ATOM 947 CD GLN A 59 -8.137 -2.557 4.008 1.00 0.00 C ATOM 948 OE1 GLN A 59 -8.396 -1.719 3.150 1.00 0.00 O ATOM 949 NE2 GLN A 59 -8.242 -3.857 3.785 1.00 0.00 N ATOM 0 H GLN A 59 -8.703 0.195 6.614 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.249 -0.961 7.410 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.379 -0.124 4.710 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -5.897 -1.041 4.898 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.064 -2.926 5.823 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -8.538 -2.002 6.036 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -8.017 -4.521 4.526 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -8.548 -4.195 2.872 1.00 0.00 H new ATOM 958 N TYR A 60 -6.138 2.107 6.252 1.00 0.00 N ATOM 959 CA TYR A 60 -5.292 3.284 6.075 1.00 0.00 C ATOM 960 C TYR A 60 -4.689 3.751 7.399 1.00 0.00 C ATOM 961 O TYR A 60 -3.579 4.269 7.428 1.00 0.00 O ATOM 962 CB TYR A 60 -6.104 4.415 5.429 1.00 0.00 C ATOM 963 CG TYR A 60 -5.351 5.719 5.268 1.00 0.00 C ATOM 964 CD1 TYR A 60 -4.286 5.829 4.381 1.00 0.00 C ATOM 965 CD2 TYR A 60 -5.714 6.845 5.997 1.00 0.00 C ATOM 966 CE1 TYR A 60 -3.604 7.022 4.229 1.00 0.00 C ATOM 967 CE2 TYR A 60 -5.040 8.042 5.848 1.00 0.00 C ATOM 968 CZ TYR A 60 -3.987 8.126 4.963 1.00 0.00 C ATOM 969 OH TYR A 60 -3.319 9.322 4.803 1.00 0.00 O ATOM 0 H TYR A 60 -7.127 2.273 6.066 1.00 0.00 H new ATOM 0 HA TYR A 60 -4.466 3.010 5.419 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -6.446 4.085 4.448 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.994 4.596 6.032 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -3.987 4.968 3.801 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -6.538 6.783 6.693 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.776 7.090 3.539 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -5.337 8.907 6.422 1.00 0.00 H new ATOM 0 HH TYR A 60 -3.714 9.998 5.392 1.00 0.00 H new ATOM 979 N HIS A 61 -5.414 3.569 8.496 1.00 0.00 N ATOM 980 CA HIS A 61 -4.899 3.968 9.803 1.00 0.00 C ATOM 981 C HIS A 61 -4.239 2.799 10.520 1.00 0.00 C ATOM 982 O HIS A 61 -3.641 2.966 11.583 1.00 0.00 O ATOM 983 CB HIS A 61 -5.992 4.595 10.666 1.00 0.00 C ATOM 984 CG HIS A 61 -6.287 6.012 10.283 1.00 0.00 C ATOM 985 ND1 HIS A 61 -5.445 7.061 10.587 1.00 0.00 N ATOM 986 CD2 HIS A 61 -7.318 6.551 9.595 1.00 0.00 C ATOM 987 CE1 HIS A 61 -5.948 8.180 10.103 1.00 0.00 C ATOM 988 NE2 HIS A 61 -7.085 7.900 9.495 1.00 0.00 N ATOM 0 H HIS A 61 -6.346 3.155 8.510 1.00 0.00 H new ATOM 0 HA HIS A 61 -4.135 4.727 9.633 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -6.903 4.002 10.580 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -5.688 4.561 11.712 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -8.169 6.018 9.197 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -5.504 9.161 10.190 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -7.691 8.575 9.028 1.00 0.00 H new ATOM 997 N ALA A 62 -4.357 1.615 9.936 1.00 0.00 N ATOM 998 CA ALA A 62 -3.568 0.472 10.368 1.00 0.00 C ATOM 999 C ALA A 62 -2.244 0.492 9.619 1.00 0.00 C ATOM 1000 O ALA A 62 -1.327 -0.284 9.898 1.00 0.00 O ATOM 1001 CB ALA A 62 -4.313 -0.831 10.110 1.00 0.00 C ATOM 0 H ALA A 62 -4.992 1.422 9.162 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.387 0.535 11.441 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.702 -1.671 10.441 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.254 -0.827 10.660 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.516 -0.929 9.044 1.00 0.00 H new ATOM 1007 N LEU A 63 -2.179 1.402 8.660 1.00 0.00 N ATOM 1008 CA LEU A 63 -0.999 1.628 7.854 1.00 0.00 C ATOM 1009 C LEU A 63 -0.392 2.973 8.230 1.00 0.00 C ATOM 1010 O LEU A 63 -1.105 3.885 8.646 1.00 0.00 O ATOM 1011 CB LEU A 63 -1.384 1.619 6.370 1.00 0.00 C ATOM 1012 CG LEU A 63 -0.234 1.815 5.384 1.00 0.00 C ATOM 1013 CD1 LEU A 63 0.730 0.647 5.462 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -0.769 1.973 3.970 1.00 0.00 C ATOM 0 H LEU A 63 -2.960 2.012 8.419 1.00 0.00 H new ATOM 0 HA LEU A 63 -0.268 0.839 8.033 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -1.872 0.670 6.146 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -2.121 2.404 6.200 1.00 0.00 H new ATOM 0 HG LEU A 63 0.303 2.725 5.651 1.00 0.00 H new ATOM 0 HD11 LEU A 63 1.545 0.800 4.754 1.00 0.00 H new ATOM 0 HD12 LEU A 63 1.135 0.576 6.472 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.204 -0.276 5.217 1.00 0.00 H new ATOM 0 HD21 LEU A 63 0.063 2.112 3.280 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -1.327 1.080 3.690 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -1.427 2.841 3.925 1.00 0.00 H new ATOM 1026 N THR A 64 0.915 3.096 8.114 1.00 0.00 N ATOM 1027 CA THR A 64 1.572 4.353 8.410 1.00 0.00 C ATOM 1028 C THR A 64 2.376 4.827 7.205 1.00 0.00 C ATOM 1029 O THR A 64 3.180 4.078 6.653 1.00 0.00 O ATOM 1030 CB THR A 64 2.499 4.213 9.633 1.00 0.00 C ATOM 1031 OG1 THR A 64 1.784 3.587 10.709 1.00 0.00 O ATOM 1032 CG2 THR A 64 3.016 5.570 10.088 1.00 0.00 C ATOM 0 H THR A 64 1.540 2.346 7.819 1.00 0.00 H new ATOM 0 HA THR A 64 0.803 5.090 8.639 1.00 0.00 H new ATOM 0 HB THR A 64 3.353 3.599 9.347 1.00 0.00 H new ATOM 0 HG1 THR A 64 2.375 3.497 11.486 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.667 5.440 10.952 1.00 0.00 H new ATOM 0 HG22 THR A 64 3.577 6.036 9.278 1.00 0.00 H new ATOM 0 HG23 THR A 64 2.175 6.207 10.360 1.00 0.00 H new ATOM 1040 N VAL A 65 2.139 6.059 6.777 1.00 0.00 N ATOM 1041 CA VAL A 65 2.920 6.639 5.695 1.00 0.00 C ATOM 1042 C VAL A 65 4.367 6.815 6.143 1.00 0.00 C ATOM 1043 O VAL A 65 4.657 7.556 7.089 1.00 0.00 O ATOM 1044 CB VAL A 65 2.331 7.986 5.216 1.00 0.00 C ATOM 1045 CG1 VAL A 65 3.297 8.709 4.286 1.00 0.00 C ATOM 1046 CG2 VAL A 65 1.002 7.753 4.512 1.00 0.00 C ATOM 0 H VAL A 65 1.418 6.671 7.159 1.00 0.00 H new ATOM 0 HA VAL A 65 2.884 5.954 4.848 1.00 0.00 H new ATOM 0 HB VAL A 65 2.169 8.616 6.091 1.00 0.00 H new ATOM 0 HG11 VAL A 65 2.856 9.653 3.965 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.231 8.905 4.813 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.497 8.087 3.414 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.595 8.707 4.178 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.156 7.103 3.651 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.302 7.282 5.202 1.00 0.00 H new ATOM 1056 N GLY A 66 5.262 6.107 5.475 1.00 0.00 N ATOM 1057 CA GLY A 66 6.651 6.086 5.880 1.00 0.00 C ATOM 1058 C GLY A 66 7.044 4.736 6.443 1.00 0.00 C ATOM 1059 O GLY A 66 8.231 4.424 6.576 1.00 0.00 O ATOM 0 H GLY A 66 5.049 5.542 4.653 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.284 6.323 5.025 1.00 0.00 H new ATOM 0 HA3 GLY A 66 6.824 6.858 6.629 1.00 0.00 H new ATOM 1063 N ASP A 67 6.045 3.925 6.771 1.00 0.00 N ATOM 1064 CA ASP A 67 6.301 2.590 7.289 1.00 0.00 C ATOM 1065 C ASP A 67 6.729 1.670 6.158 1.00 0.00 C ATOM 1066 O ASP A 67 5.904 1.114 5.436 1.00 0.00 O ATOM 1067 CB ASP A 67 5.074 2.025 8.007 1.00 0.00 C ATOM 1068 CG ASP A 67 5.319 0.646 8.594 1.00 0.00 C ATOM 1069 OD1 ASP A 67 6.471 0.354 8.985 1.00 0.00 O ATOM 1070 OD2 ASP A 67 4.356 -0.144 8.680 1.00 0.00 O ATOM 0 H ASP A 67 5.058 4.168 6.688 1.00 0.00 H new ATOM 0 HA ASP A 67 7.107 2.656 8.020 1.00 0.00 H new ATOM 0 HB2 ASP A 67 4.779 2.707 8.804 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.240 1.974 7.307 1.00 0.00 H new ATOM 1075 N GLN A 68 8.033 1.579 5.978 1.00 0.00 N ATOM 1076 CA GLN A 68 8.613 0.722 4.962 1.00 0.00 C ATOM 1077 C GLN A 68 8.580 -0.728 5.421 1.00 0.00 C ATOM 1078 O GLN A 68 9.179 -1.082 6.441 1.00 0.00 O ATOM 1079 CB GLN A 68 10.048 1.157 4.681 1.00 0.00 C ATOM 1080 CG GLN A 68 10.164 2.612 4.254 1.00 0.00 C ATOM 1081 CD GLN A 68 11.593 3.110 4.266 1.00 0.00 C ATOM 1082 OE1 GLN A 68 12.413 2.651 5.057 1.00 0.00 O ATOM 1083 NE2 GLN A 68 11.899 4.055 3.394 1.00 0.00 N ATOM 0 H GLN A 68 8.718 2.095 6.530 1.00 0.00 H new ATOM 0 HA GLN A 68 8.031 0.808 4.044 1.00 0.00 H new ATOM 0 HB2 GLN A 68 10.650 0.999 5.576 1.00 0.00 H new ATOM 0 HB3 GLN A 68 10.466 0.522 3.900 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.752 2.727 3.252 1.00 0.00 H new ATOM 0 HG3 GLN A 68 9.562 3.231 4.919 1.00 0.00 H new ATOM 0 HE21 GLN A 68 11.187 4.409 2.754 1.00 0.00 H new ATOM 0 HE22 GLN A 68 12.847 4.431 3.361 1.00 0.00 H new ATOM 1092 N GLY A 69 7.890 -1.563 4.666 1.00 0.00 N ATOM 1093 CA GLY A 69 7.741 -2.949 5.044 1.00 0.00 C ATOM 1094 C GLY A 69 7.328 -3.813 3.877 1.00 0.00 C ATOM 1095 O GLY A 69 7.302 -3.352 2.735 1.00 0.00 O ATOM 0 H GLY A 69 7.428 -1.305 3.794 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.683 -3.317 5.452 1.00 0.00 H new ATOM 0 HA3 GLY A 69 6.997 -3.031 5.836 1.00 0.00 H new ATOM 1099 N THR A 70 6.996 -5.061 4.162 1.00 0.00 N ATOM 1100 CA THR A 70 6.667 -6.019 3.124 1.00 0.00 C ATOM 1101 C THR A 70 5.274 -5.768 2.559 1.00 0.00 C ATOM 1102 O THR A 70 4.300 -5.644 3.301 1.00 0.00 O ATOM 1103 CB THR A 70 6.741 -7.461 3.662 1.00 0.00 C ATOM 1104 OG1 THR A 70 7.997 -7.670 4.317 1.00 0.00 O ATOM 1105 CG2 THR A 70 6.585 -8.474 2.536 1.00 0.00 C ATOM 0 H THR A 70 6.948 -5.434 5.110 1.00 0.00 H new ATOM 0 HA THR A 70 7.400 -5.892 2.328 1.00 0.00 H new ATOM 0 HB THR A 70 5.925 -7.601 4.371 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.039 -8.587 4.659 1.00 0.00 H new ATOM 0 HG21 THR A 70 6.641 -9.483 2.944 1.00 0.00 H new ATOM 0 HG22 THR A 70 5.620 -8.332 2.050 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.382 -8.333 1.806 1.00 0.00 H new ATOM 1113 N LEU A 71 5.190 -5.703 1.246 1.00 0.00 N ATOM 1114 CA LEU A 71 3.916 -5.592 0.565 1.00 0.00 C ATOM 1115 C LEU A 71 3.715 -6.817 -0.302 1.00 0.00 C ATOM 1116 O LEU A 71 4.590 -7.182 -1.085 1.00 0.00 O ATOM 1117 CB LEU A 71 3.872 -4.331 -0.301 1.00 0.00 C ATOM 1118 CG LEU A 71 2.616 -4.180 -1.166 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.386 -3.975 -0.299 1.00 0.00 C ATOM 1120 CD2 LEU A 71 2.780 -3.032 -2.149 1.00 0.00 C ATOM 0 H LEU A 71 5.998 -5.725 0.624 1.00 0.00 H new ATOM 0 HA LEU A 71 3.120 -5.524 1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 71 3.954 -3.460 0.349 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.746 -4.326 -0.953 1.00 0.00 H new ATOM 0 HG LEU A 71 2.479 -5.100 -1.734 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.506 -3.870 -0.934 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.258 -4.834 0.360 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.510 -3.073 0.301 1.00 0.00 H new ATOM 0 HD21 LEU A 71 1.878 -2.940 -2.755 1.00 0.00 H new ATOM 0 HD22 LEU A 71 2.945 -2.104 -1.601 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.634 -3.227 -2.797 1.00 0.00 H new ATOM 1132 N SER A 72 2.580 -7.468 -0.131 1.00 0.00 N ATOM 1133 CA SER A 72 2.270 -8.660 -0.890 1.00 0.00 C ATOM 1134 C SER A 72 1.032 -8.430 -1.749 1.00 0.00 C ATOM 1135 O SER A 72 -0.056 -8.155 -1.235 1.00 0.00 O ATOM 1136 CB SER A 72 2.060 -9.838 0.061 1.00 0.00 C ATOM 1137 OG SER A 72 3.187 -10.003 0.910 1.00 0.00 O ATOM 0 H SER A 72 1.856 -7.188 0.530 1.00 0.00 H new ATOM 0 HA SER A 72 3.104 -8.892 -1.552 1.00 0.00 H new ATOM 0 HB2 SER A 72 1.166 -9.672 0.662 1.00 0.00 H new ATOM 0 HB3 SER A 72 1.893 -10.750 -0.512 1.00 0.00 H new ATOM 0 HG SER A 72 2.898 -10.379 1.768 1.00 0.00 H new ATOM 1143 N TYR A 73 1.204 -8.519 -3.056 1.00 0.00 N ATOM 1144 CA TYR A 73 0.094 -8.336 -3.975 1.00 0.00 C ATOM 1145 C TYR A 73 0.238 -9.268 -5.166 1.00 0.00 C ATOM 1146 O TYR A 73 1.322 -9.420 -5.729 1.00 0.00 O ATOM 1147 CB TYR A 73 -0.020 -6.870 -4.423 1.00 0.00 C ATOM 1148 CG TYR A 73 1.152 -6.349 -5.230 1.00 0.00 C ATOM 1149 CD1 TYR A 73 2.357 -6.017 -4.620 1.00 0.00 C ATOM 1150 CD2 TYR A 73 1.041 -6.173 -6.602 1.00 0.00 C ATOM 1151 CE1 TYR A 73 3.418 -5.526 -5.360 1.00 0.00 C ATOM 1152 CE2 TYR A 73 2.094 -5.680 -7.345 1.00 0.00 C ATOM 1153 CZ TYR A 73 3.279 -5.358 -6.721 1.00 0.00 C ATOM 1154 OH TYR A 73 4.326 -4.863 -7.464 1.00 0.00 O ATOM 0 H TYR A 73 2.099 -8.716 -3.504 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.830 -8.588 -3.454 1.00 0.00 H new ATOM 0 HB2 TYR A 73 -0.928 -6.758 -5.016 1.00 0.00 H new ATOM 0 HB3 TYR A 73 -0.138 -6.245 -3.538 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.466 -6.144 -3.553 1.00 0.00 H new ATOM 0 HD2 TYR A 73 0.115 -6.426 -7.097 1.00 0.00 H new ATOM 0 HE1 TYR A 73 4.350 -5.276 -4.874 1.00 0.00 H new ATOM 0 HE2 TYR A 73 1.989 -5.547 -8.412 1.00 0.00 H new ATOM 0 HH TYR A 73 4.876 -5.606 -7.789 1.00 0.00 H new ATOM 1164 N LYS A 74 -0.861 -9.903 -5.533 1.00 0.00 N ATOM 1165 CA LYS A 74 -0.848 -10.916 -6.571 1.00 0.00 C ATOM 1166 C LYS A 74 -1.395 -10.334 -7.864 1.00 0.00 C ATOM 1167 O LYS A 74 -2.596 -10.082 -7.987 1.00 0.00 O ATOM 1168 CB LYS A 74 -1.669 -12.125 -6.118 1.00 0.00 C ATOM 1169 CG LYS A 74 -1.396 -13.397 -6.899 1.00 0.00 C ATOM 1170 CD LYS A 74 -2.067 -14.590 -6.239 1.00 0.00 C ATOM 1171 CE LYS A 74 -1.676 -15.900 -6.902 1.00 0.00 C ATOM 1172 NZ LYS A 74 -2.161 -15.983 -8.303 1.00 0.00 N ATOM 0 H LYS A 74 -1.780 -9.733 -5.124 1.00 0.00 H new ATOM 0 HA LYS A 74 0.175 -11.245 -6.753 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -1.468 -12.311 -5.063 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -2.728 -11.882 -6.202 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -1.761 -13.288 -7.920 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -0.321 -13.567 -6.961 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -1.794 -14.622 -5.184 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -3.149 -14.469 -6.285 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -0.591 -16.003 -6.888 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -2.083 -16.732 -6.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -1.902 -16.906 -8.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -3.195 -15.876 -8.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -1.726 -15.225 -8.866 1.00 0.00 H new ATOM 1186 N GLY A 75 -0.504 -10.107 -8.818 1.00 0.00 N ATOM 1187 CA GLY A 75 -0.898 -9.438 -10.038 1.00 0.00 C ATOM 1188 C GLY A 75 -1.096 -7.957 -9.802 1.00 0.00 C ATOM 1189 O GLY A 75 -0.145 -7.237 -9.496 1.00 0.00 O ATOM 0 H GLY A 75 0.479 -10.373 -8.769 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -0.136 -9.590 -10.803 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -1.821 -9.877 -10.416 1.00 0.00 H new ATOM 1193 N THR A 76 -2.327 -7.502 -9.946 1.00 0.00 N ATOM 1194 CA THR A 76 -2.662 -6.121 -9.653 1.00 0.00 C ATOM 1195 C THR A 76 -3.667 -6.066 -8.498 1.00 0.00 C ATOM 1196 O THR A 76 -4.307 -5.042 -8.250 1.00 0.00 O ATOM 1197 CB THR A 76 -3.247 -5.423 -10.898 1.00 0.00 C ATOM 1198 OG1 THR A 76 -2.539 -5.850 -12.072 1.00 0.00 O ATOM 1199 CG2 THR A 76 -3.138 -3.907 -10.776 1.00 0.00 C ATOM 0 H THR A 76 -3.112 -8.070 -10.265 1.00 0.00 H new ATOM 0 HA THR A 76 -1.751 -5.596 -9.364 1.00 0.00 H new ATOM 0 HB THR A 76 -4.300 -5.696 -10.976 1.00 0.00 H new ATOM 0 HG1 THR A 76 -2.915 -5.406 -12.860 1.00 0.00 H new ATOM 0 HG21 THR A 76 -3.558 -3.439 -11.667 1.00 0.00 H new ATOM 0 HG22 THR A 76 -3.688 -3.572 -9.897 1.00 0.00 H new ATOM 0 HG23 THR A 76 -2.090 -3.624 -10.677 1.00 0.00 H new ATOM 1207 N ARG A 77 -3.792 -7.177 -7.783 1.00 0.00 N ATOM 1208 CA ARG A 77 -4.734 -7.266 -6.677 1.00 0.00 C ATOM 1209 C ARG A 77 -4.000 -7.218 -5.341 1.00 0.00 C ATOM 1210 O ARG A 77 -3.083 -8.005 -5.093 1.00 0.00 O ATOM 1211 CB ARG A 77 -5.560 -8.552 -6.777 1.00 0.00 C ATOM 1212 CG ARG A 77 -6.668 -8.648 -5.740 1.00 0.00 C ATOM 1213 CD ARG A 77 -7.405 -9.972 -5.839 1.00 0.00 C ATOM 1214 NE ARG A 77 -8.529 -10.048 -4.907 1.00 0.00 N ATOM 1215 CZ ARG A 77 -8.941 -11.177 -4.329 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -8.272 -12.307 -4.523 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -10.002 -11.168 -3.536 1.00 0.00 N ATOM 0 H ARG A 77 -3.253 -8.027 -7.950 1.00 0.00 H new ATOM 0 HA ARG A 77 -5.408 -6.411 -6.735 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -6.000 -8.615 -7.772 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.896 -9.409 -6.667 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -6.245 -8.539 -4.742 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -7.371 -7.827 -5.879 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -7.769 -10.108 -6.857 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -6.711 -10.788 -5.637 1.00 0.00 H new ATOM 0 HE ARG A 77 -9.028 -9.186 -4.686 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -7.441 -12.313 -5.115 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -8.589 -13.170 -4.080 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -10.505 -10.297 -3.367 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -10.316 -12.032 -3.095 1.00 0.00 H new ATOM 1231 N PHE A 78 -4.411 -6.289 -4.488 1.00 0.00 N ATOM 1232 CA PHE A 78 -3.816 -6.126 -3.167 1.00 0.00 C ATOM 1233 C PHE A 78 -4.161 -7.315 -2.272 1.00 0.00 C ATOM 1234 O PHE A 78 -5.338 -7.632 -2.078 1.00 0.00 O ATOM 1235 CB PHE A 78 -4.315 -4.820 -2.536 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.773 -4.545 -1.160 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -2.527 -3.963 -0.995 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -4.516 -4.860 -0.032 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -2.031 -3.700 0.269 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -4.025 -4.601 1.232 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.781 -4.019 1.383 1.00 0.00 C ATOM 0 H PHE A 78 -5.163 -5.630 -4.690 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.732 -6.082 -3.270 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -4.048 -3.990 -3.190 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -5.403 -4.849 -2.485 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -1.936 -3.712 -1.863 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -5.490 -5.313 -0.144 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -1.058 -3.246 0.384 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -4.613 -4.853 2.102 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.396 -3.814 2.371 1.00 0.00 H new ATOM 1251 N VAL A 79 -3.139 -7.976 -1.743 1.00 0.00 N ATOM 1252 CA VAL A 79 -3.346 -9.097 -0.839 1.00 0.00 C ATOM 1253 C VAL A 79 -3.262 -8.626 0.609 1.00 0.00 C ATOM 1254 O VAL A 79 -4.217 -8.764 1.373 1.00 0.00 O ATOM 1255 CB VAL A 79 -2.318 -10.228 -1.079 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -2.530 -11.374 -0.101 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -2.398 -10.730 -2.514 1.00 0.00 C ATOM 0 H VAL A 79 -2.160 -7.755 -1.925 1.00 0.00 H new ATOM 0 HA VAL A 79 -4.340 -9.499 -1.038 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.322 -9.819 -0.911 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -1.794 -12.156 -0.291 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -2.415 -11.008 0.919 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -3.533 -11.781 -0.229 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -1.667 -11.525 -2.663 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -3.399 -11.116 -2.709 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -2.185 -9.909 -3.199 1.00 0.00 H new ATOM 1267 N GLY A 80 -2.122 -8.058 0.979 1.00 0.00 N ATOM 1268 CA GLY A 80 -1.954 -7.556 2.326 1.00 0.00 C ATOM 1269 C GLY A 80 -0.614 -6.884 2.532 1.00 0.00 C ATOM 1270 O GLY A 80 0.328 -7.112 1.768 1.00 0.00 O ATOM 0 H GLY A 80 -1.312 -7.937 0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -2.751 -6.846 2.547 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -2.056 -8.380 3.032 1.00 0.00 H new ATOM 1274 N PHE A 81 -0.534 -6.049 3.556 1.00 0.00 N ATOM 1275 CA PHE A 81 0.707 -5.378 3.902 1.00 0.00 C ATOM 1276 C PHE A 81 1.234 -5.936 5.219 1.00 0.00 C ATOM 1277 O PHE A 81 0.489 -6.064 6.193 1.00 0.00 O ATOM 1278 CB PHE A 81 0.492 -3.864 4.011 1.00 0.00 C ATOM 1279 CG PHE A 81 1.769 -3.073 4.124 1.00 0.00 C ATOM 1280 CD1 PHE A 81 2.329 -2.796 5.363 1.00 0.00 C ATOM 1281 CD2 PHE A 81 2.410 -2.603 2.987 1.00 0.00 C ATOM 1282 CE1 PHE A 81 3.501 -2.070 5.465 1.00 0.00 C ATOM 1283 CE2 PHE A 81 3.581 -1.876 3.084 1.00 0.00 C ATOM 1284 CZ PHE A 81 4.127 -1.608 4.323 1.00 0.00 C ATOM 0 H PHE A 81 -1.320 -5.819 4.165 1.00 0.00 H new ATOM 0 HA PHE A 81 1.440 -5.558 3.115 1.00 0.00 H new ATOM 0 HB2 PHE A 81 -0.060 -3.521 3.136 1.00 0.00 H new ATOM 0 HB3 PHE A 81 -0.130 -3.657 4.882 1.00 0.00 H new ATOM 0 HD1 PHE A 81 1.843 -3.152 6.259 1.00 0.00 H new ATOM 0 HD2 PHE A 81 1.989 -2.808 2.014 1.00 0.00 H new ATOM 0 HE1 PHE A 81 3.927 -1.864 6.436 1.00 0.00 H new ATOM 0 HE2 PHE A 81 4.069 -1.517 2.190 1.00 0.00 H new ATOM 0 HZ PHE A 81 5.041 -1.038 4.400 1.00 0.00 H new ATOM 1294 N VAL A 82 2.510 -6.276 5.243 1.00 0.00 N ATOM 1295 CA VAL A 82 3.116 -6.877 6.417 1.00 0.00 C ATOM 1296 C VAL A 82 4.227 -5.985 6.957 1.00 0.00 C ATOM 1297 O VAL A 82 5.349 -5.993 6.447 1.00 0.00 O ATOM 1298 CB VAL A 82 3.683 -8.280 6.107 1.00 0.00 C ATOM 1299 CG1 VAL A 82 4.221 -8.939 7.369 1.00 0.00 C ATOM 1300 CG2 VAL A 82 2.623 -9.156 5.455 1.00 0.00 C ATOM 0 H VAL A 82 3.149 -6.145 4.459 1.00 0.00 H new ATOM 0 HA VAL A 82 2.335 -6.982 7.170 1.00 0.00 H new ATOM 0 HB VAL A 82 4.510 -8.163 5.407 1.00 0.00 H new ATOM 0 HG11 VAL A 82 4.615 -9.926 7.125 1.00 0.00 H new ATOM 0 HG12 VAL A 82 5.017 -8.325 7.789 1.00 0.00 H new ATOM 0 HG13 VAL A 82 3.417 -9.039 8.098 1.00 0.00 H new ATOM 0 HG21 VAL A 82 3.043 -10.140 5.245 1.00 0.00 H new ATOM 0 HG22 VAL A 82 1.773 -9.261 6.129 1.00 0.00 H new ATOM 0 HG23 VAL A 82 2.293 -8.696 4.524 1.00 0.00 H new ATOM 1310 N SER A 83 3.899 -5.200 7.970 1.00 0.00 N ATOM 1311 CA SER A 83 4.872 -4.331 8.613 1.00 0.00 C ATOM 1312 C SER A 83 5.848 -5.147 9.460 1.00 0.00 C ATOM 1313 O SER A 83 5.688 -6.363 9.616 1.00 0.00 O ATOM 1314 CB SER A 83 4.151 -3.305 9.489 1.00 0.00 C ATOM 1315 OG SER A 83 3.219 -2.552 8.734 1.00 0.00 O ATOM 0 H SER A 83 2.961 -5.147 8.367 1.00 0.00 H new ATOM 0 HA SER A 83 5.438 -3.811 7.840 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.636 -3.816 10.303 1.00 0.00 H new ATOM 0 HB3 SER A 83 4.880 -2.635 9.944 1.00 0.00 H new ATOM 0 HG SER A 83 3.581 -1.657 8.566 1.00 0.00 H new