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 6 GLN : amide:sc= -0.371 X(o=-0.11,f=-0.29) USER MOD Set 1.2: A 72 SER OG : rot 24:sc= 0.258 USER MOD Set 2.1: A 17 LYS NZ :NH3+ -165:sc= 0.616 (180deg=-0.42) USER MOD Set 2.2: A 52 THR OG1 : rot -140:sc= 0.781 USER MOD Set 3.1: A 14 LYS NZ :NH3+ 143:sc= 1.26 (180deg=0) USER MOD Set 3.2: A 60 TYR OH : rot 180:sc= 1.04 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0.11) USER MOD Single : A 7 LYS NZ :NH3+ -135:sc= -1.39 (180deg=-3.27!) USER MOD Single : A 8 GLN : amide:sc= 0.372 K(o=0.37,f=-0.33) USER MOD Single : A 12 SER OG : rot -180:sc= 1.27 USER MOD Single : A 13 ASN : amide:sc= -0.506 K(o=-0.51,f=-3.6!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -121:sc= 0.591 USER MOD Single : A 43 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0553) USER MOD Single : A 46 ASN : amide:sc= -0.14 K(o=-0.14,f=-2.3!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 59 GLN : amide:sc= -0.235 K(o=-0.24,f=-1.2) USER MOD Single : A 61 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 70 THR OG1 : rot 27:sc= 0.47 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot 180:sc= 0.0593 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 4.289 -11.836 -5.179 1.00 0.00 N ATOM 64 CA GLN A 5 5.410 -10.927 -5.323 1.00 0.00 C ATOM 65 C GLN A 5 5.537 -10.066 -4.074 1.00 0.00 C ATOM 66 O GLN A 5 4.596 -9.361 -3.699 1.00 0.00 O ATOM 67 CB GLN A 5 5.226 -10.065 -6.573 1.00 0.00 C ATOM 68 CG GLN A 5 5.024 -10.891 -7.835 1.00 0.00 C ATOM 69 CD GLN A 5 4.857 -10.050 -9.084 1.00 0.00 C ATOM 70 OE1 GLN A 5 4.366 -8.923 -9.037 1.00 0.00 O ATOM 71 NE2 GLN A 5 5.265 -10.598 -10.218 1.00 0.00 N ATOM 0 HA GLN A 5 6.331 -11.498 -5.440 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.367 -9.408 -6.433 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.099 -9.425 -6.699 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.877 -11.556 -7.965 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.144 -11.522 -7.710 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.667 -11.535 -10.216 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.177 -10.083 -11.094 1.00 0.00 H new ATOM 80 N GLN A 6 6.689 -10.155 -3.415 1.00 0.00 N ATOM 81 CA GLN A 6 6.906 -9.459 -2.156 1.00 0.00 C ATOM 82 C GLN A 6 8.282 -8.807 -2.101 1.00 0.00 C ATOM 83 O GLN A 6 9.258 -9.340 -2.635 1.00 0.00 O ATOM 84 CB GLN A 6 6.782 -10.423 -0.974 1.00 0.00 C ATOM 85 CG GLN A 6 5.415 -11.065 -0.820 1.00 0.00 C ATOM 86 CD GLN A 6 5.338 -11.949 0.408 1.00 0.00 C ATOM 87 OE1 GLN A 6 6.337 -12.526 0.836 1.00 0.00 O ATOM 88 NE2 GLN A 6 4.154 -12.066 0.985 1.00 0.00 N ATOM 0 H GLN A 6 7.487 -10.704 -3.735 1.00 0.00 H new ATOM 0 HA GLN A 6 6.141 -8.685 -2.091 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.528 -11.210 -1.085 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.021 -9.885 -0.057 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.654 -10.287 -0.755 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.190 -11.657 -1.707 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.348 -11.572 0.601 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.046 -12.650 1.814 1.00 0.00 H new ATOM 97 N LYS A 7 8.334 -7.646 -1.461 1.00 0.00 N ATOM 98 CA LYS A 7 9.585 -6.993 -1.098 1.00 0.00 C ATOM 99 C LYS A 7 9.267 -5.848 -0.146 1.00 0.00 C ATOM 100 O LYS A 7 8.104 -5.457 -0.024 1.00 0.00 O ATOM 101 CB LYS A 7 10.340 -6.456 -2.326 1.00 0.00 C ATOM 102 CG LYS A 7 11.754 -5.992 -1.993 1.00 0.00 C ATOM 103 CD LYS A 7 12.442 -5.308 -3.158 1.00 0.00 C ATOM 104 CE LYS A 7 13.864 -4.903 -2.791 1.00 0.00 C ATOM 105 NZ LYS A 7 13.920 -4.089 -1.543 1.00 0.00 N ATOM 0 H LYS A 7 7.503 -7.127 -1.177 1.00 0.00 H new ATOM 0 HA LYS A 7 10.234 -7.728 -0.623 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.388 -7.235 -3.087 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.781 -5.625 -2.756 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.716 -5.306 -1.147 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.348 -6.851 -1.680 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.461 -5.978 -4.018 1.00 0.00 H new ATOM 0 HD3 LYS A 7 11.874 -4.426 -3.454 1.00 0.00 H new ATOM 0 HE2 LYS A 7 14.473 -5.798 -2.665 1.00 0.00 H new ATOM 0 HE3 LYS A 7 14.300 -4.334 -3.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 14.554 -3.277 -1.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.966 -3.746 -1.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 14.279 -4.675 -0.762 1.00 0.00 H new ATOM 119 N GLN A 8 10.278 -5.327 0.534 1.00 0.00 N ATOM 120 CA GLN A 8 10.096 -4.174 1.394 1.00 0.00 C ATOM 121 C GLN A 8 9.980 -2.913 0.542 1.00 0.00 C ATOM 122 O GLN A 8 10.885 -2.584 -0.231 1.00 0.00 O ATOM 123 CB GLN A 8 11.265 -4.063 2.377 1.00 0.00 C ATOM 124 CG GLN A 8 11.092 -2.978 3.423 1.00 0.00 C ATOM 125 CD GLN A 8 12.145 -3.044 4.512 1.00 0.00 C ATOM 126 OE1 GLN A 8 13.280 -3.457 4.275 1.00 0.00 O ATOM 127 NE2 GLN A 8 11.775 -2.648 5.719 1.00 0.00 N ATOM 0 H GLN A 8 11.232 -5.687 0.505 1.00 0.00 H new ATOM 0 HA GLN A 8 9.178 -4.291 1.970 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.395 -5.021 2.880 1.00 0.00 H new ATOM 0 HB3 GLN A 8 12.180 -3.871 1.817 1.00 0.00 H new ATOM 0 HG2 GLN A 8 11.136 -2.002 2.939 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.103 -3.067 3.873 1.00 0.00 H new ATOM 0 HE21 GLN A 8 10.825 -2.312 5.877 1.00 0.00 H new ATOM 0 HE22 GLN A 8 12.440 -2.679 6.492 1.00 0.00 H new ATOM 136 N VAL A 9 8.843 -2.240 0.658 1.00 0.00 N ATOM 137 CA VAL A 9 8.552 -1.051 -0.130 1.00 0.00 C ATOM 138 C VAL A 9 8.296 0.151 0.767 1.00 0.00 C ATOM 139 O VAL A 9 8.321 0.039 1.995 1.00 0.00 O ATOM 140 CB VAL A 9 7.321 -1.255 -1.042 1.00 0.00 C ATOM 141 CG1 VAL A 9 7.625 -2.264 -2.140 1.00 0.00 C ATOM 142 CG2 VAL A 9 6.114 -1.694 -0.224 1.00 0.00 C ATOM 0 H VAL A 9 8.097 -2.503 1.301 1.00 0.00 H new ATOM 0 HA VAL A 9 9.430 -0.869 -0.750 1.00 0.00 H new ATOM 0 HB VAL A 9 7.084 -0.302 -1.514 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.745 -2.392 -2.770 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.456 -1.903 -2.746 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.892 -3.221 -1.691 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.258 -1.832 -0.884 1.00 0.00 H new ATOM 0 HG22 VAL A 9 6.339 -2.634 0.280 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.880 -0.931 0.518 1.00 0.00 H new ATOM 152 N VAL A 10 8.049 1.295 0.146 1.00 0.00 N ATOM 153 CA VAL A 10 7.784 2.525 0.875 1.00 0.00 C ATOM 154 C VAL A 10 6.346 2.984 0.668 1.00 0.00 C ATOM 155 O VAL A 10 5.926 3.225 -0.461 1.00 0.00 O ATOM 156 CB VAL A 10 8.716 3.665 0.411 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.543 4.896 1.289 1.00 0.00 C ATOM 158 CG2 VAL A 10 10.168 3.215 0.399 1.00 0.00 C ATOM 0 H VAL A 10 8.027 1.396 -0.869 1.00 0.00 H new ATOM 0 HA VAL A 10 7.961 2.307 1.928 1.00 0.00 H new ATOM 0 HB VAL A 10 8.437 3.930 -0.609 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.210 5.686 0.943 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.511 5.241 1.232 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.785 4.643 2.321 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.801 4.038 0.068 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.463 2.911 1.403 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.282 2.373 -0.283 1.00 0.00 H new ATOM 168 N VAL A 11 5.590 3.087 1.750 1.00 0.00 N ATOM 169 CA VAL A 11 4.299 3.754 1.701 1.00 0.00 C ATOM 170 C VAL A 11 4.545 5.258 1.662 1.00 0.00 C ATOM 171 O VAL A 11 4.770 5.887 2.695 1.00 0.00 O ATOM 172 CB VAL A 11 3.423 3.381 2.915 1.00 0.00 C ATOM 173 CG1 VAL A 11 2.027 3.972 2.781 1.00 0.00 C ATOM 174 CG2 VAL A 11 3.356 1.868 3.068 1.00 0.00 C ATOM 0 H VAL A 11 5.846 2.720 2.667 1.00 0.00 H new ATOM 0 HA VAL A 11 3.759 3.433 0.810 1.00 0.00 H new ATOM 0 HB VAL A 11 3.878 3.802 3.811 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.429 3.694 3.649 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.096 5.058 2.720 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.554 3.587 1.877 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.735 1.616 3.928 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.924 1.430 2.168 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.361 1.473 3.218 1.00 0.00 H new ATOM 184 N SER A 12 4.531 5.819 0.463 1.00 0.00 N ATOM 185 CA SER A 12 5.063 7.153 0.230 1.00 0.00 C ATOM 186 C SER A 12 4.054 8.266 0.508 1.00 0.00 C ATOM 187 O SER A 12 4.420 9.309 1.053 1.00 0.00 O ATOM 188 CB SER A 12 5.567 7.244 -1.210 1.00 0.00 C ATOM 189 OG SER A 12 4.628 6.673 -2.104 1.00 0.00 O ATOM 0 H SER A 12 4.154 5.367 -0.370 1.00 0.00 H new ATOM 0 HA SER A 12 5.881 7.304 0.935 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.742 8.287 -1.475 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.523 6.728 -1.300 1.00 0.00 H new ATOM 0 HG SER A 12 4.969 6.736 -3.021 1.00 0.00 H new ATOM 195 N ASN A 13 2.800 8.062 0.133 1.00 0.00 N ATOM 196 CA ASN A 13 1.803 9.120 0.253 1.00 0.00 C ATOM 197 C ASN A 13 0.389 8.549 0.167 1.00 0.00 C ATOM 198 O ASN A 13 0.207 7.368 -0.123 1.00 0.00 O ATOM 199 CB ASN A 13 2.027 10.163 -0.854 1.00 0.00 C ATOM 200 CG ASN A 13 1.179 11.412 -0.691 1.00 0.00 C ATOM 201 OD1 ASN A 13 0.845 11.817 0.425 1.00 0.00 O ATOM 202 ND2 ASN A 13 0.818 12.027 -1.805 1.00 0.00 N ATOM 0 H ASN A 13 2.449 7.185 -0.253 1.00 0.00 H new ATOM 0 HA ASN A 13 1.913 9.597 1.227 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.079 10.447 -0.867 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.808 9.708 -1.820 1.00 0.00 H new ATOM 0 HD21 ASN A 13 0.243 12.868 -1.760 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.115 11.660 -2.709 1.00 0.00 H new ATOM 209 N LYS A 14 -0.601 9.393 0.423 1.00 0.00 N ATOM 210 CA LYS A 14 -2.001 9.006 0.347 1.00 0.00 C ATOM 211 C LYS A 14 -2.745 9.942 -0.600 1.00 0.00 C ATOM 212 O LYS A 14 -2.477 11.143 -0.631 1.00 0.00 O ATOM 213 CB LYS A 14 -2.629 9.048 1.743 1.00 0.00 C ATOM 214 CG LYS A 14 -2.415 10.371 2.461 1.00 0.00 C ATOM 215 CD LYS A 14 -2.946 10.333 3.881 1.00 0.00 C ATOM 216 CE LYS A 14 -2.635 11.621 4.622 1.00 0.00 C ATOM 217 NZ LYS A 14 -3.074 11.561 6.039 1.00 0.00 N ATOM 0 H LYS A 14 -0.455 10.367 0.690 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.073 7.989 -0.038 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.699 8.858 1.658 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.209 8.243 2.347 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.351 10.608 2.477 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.911 11.169 1.909 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.024 10.172 3.864 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.506 9.490 4.413 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.563 11.814 4.581 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.128 12.455 4.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.384 12.059 6.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.005 12.014 6.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.140 10.568 6.340 1.00 0.00 H new ATOM 231 N ARG A 15 -3.666 9.394 -1.382 1.00 0.00 N ATOM 232 CA ARG A 15 -4.398 10.186 -2.366 1.00 0.00 C ATOM 233 C ARG A 15 -5.849 9.731 -2.475 1.00 0.00 C ATOM 234 O ARG A 15 -6.285 8.836 -1.750 1.00 0.00 O ATOM 235 CB ARG A 15 -3.723 10.105 -3.742 1.00 0.00 C ATOM 236 CG ARG A 15 -2.415 10.874 -3.833 1.00 0.00 C ATOM 237 CD ARG A 15 -1.862 10.869 -5.247 1.00 0.00 C ATOM 238 NE ARG A 15 -0.703 11.749 -5.383 1.00 0.00 N ATOM 239 CZ ARG A 15 -0.649 12.779 -6.228 1.00 0.00 C ATOM 240 NH1 ARG A 15 -1.664 13.020 -7.047 1.00 0.00 N ATOM 241 NH2 ARG A 15 0.426 13.555 -6.265 1.00 0.00 N ATOM 0 H ARG A 15 -3.924 8.408 -1.356 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.386 11.221 -2.025 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.535 9.059 -3.983 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.411 10.487 -4.496 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.573 11.902 -3.507 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.685 10.433 -3.154 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.580 9.853 -5.523 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.640 11.184 -5.942 1.00 0.00 H new ATOM 0 HE ARG A 15 0.112 11.565 -4.798 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.487 12.417 -7.031 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.622 13.808 -7.693 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.214 13.364 -5.646 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.465 14.342 -6.912 1.00 0.00 H new ATOM 255 N GLU A 16 -6.584 10.362 -3.381 1.00 0.00 N ATOM 256 CA GLU A 16 -7.978 10.024 -3.626 1.00 0.00 C ATOM 257 C GLU A 16 -8.295 10.166 -5.109 1.00 0.00 C ATOM 258 O GLU A 16 -8.136 11.246 -5.685 1.00 0.00 O ATOM 259 CB GLU A 16 -8.906 10.935 -2.817 1.00 0.00 C ATOM 260 CG GLU A 16 -10.382 10.639 -3.037 1.00 0.00 C ATOM 261 CD GLU A 16 -11.291 11.727 -2.503 1.00 0.00 C ATOM 262 OE1 GLU A 16 -11.609 12.668 -3.264 1.00 0.00 O ATOM 263 OE2 GLU A 16 -11.699 11.647 -1.329 1.00 0.00 O ATOM 0 H GLU A 16 -6.231 11.120 -3.965 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.139 8.992 -3.315 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.675 10.828 -1.757 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.707 11.973 -3.083 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.566 10.511 -4.104 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.633 9.694 -2.555 1.00 0.00 H new ATOM 270 N LYS A 17 -8.716 9.076 -5.729 1.00 0.00 N ATOM 271 CA LYS A 17 -9.141 9.109 -7.121 1.00 0.00 C ATOM 272 C LYS A 17 -10.637 8.829 -7.218 1.00 0.00 C ATOM 273 O LYS A 17 -11.170 7.999 -6.476 1.00 0.00 O ATOM 274 CB LYS A 17 -8.355 8.089 -7.946 1.00 0.00 C ATOM 275 CG LYS A 17 -6.851 8.313 -7.917 1.00 0.00 C ATOM 276 CD LYS A 17 -6.109 7.216 -8.661 1.00 0.00 C ATOM 277 CE LYS A 17 -4.617 7.262 -8.373 1.00 0.00 C ATOM 278 NZ LYS A 17 -3.911 6.073 -8.918 1.00 0.00 N ATOM 0 H LYS A 17 -8.773 8.156 -5.291 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.942 10.102 -7.523 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.572 7.088 -7.574 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.700 8.127 -8.979 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.618 9.279 -8.364 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.508 8.349 -6.883 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.507 6.244 -8.371 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.278 7.323 -9.733 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.191 8.167 -8.806 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.457 7.318 -7.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.964 6.007 -8.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.452 5.214 -8.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.823 6.165 -9.950 1.00 0.00 H new ATOM 580 N ARG A 37 -13.216 6.303 0.951 1.00 0.00 N ATOM 581 CA ARG A 37 -12.417 5.450 0.091 1.00 0.00 C ATOM 582 C ARG A 37 -11.103 6.139 -0.261 1.00 0.00 C ATOM 583 O ARG A 37 -11.024 6.919 -1.206 1.00 0.00 O ATOM 584 CB ARG A 37 -13.216 5.062 -1.168 1.00 0.00 C ATOM 585 CG ARG A 37 -14.231 6.116 -1.623 1.00 0.00 C ATOM 586 CD ARG A 37 -13.578 7.242 -2.408 1.00 0.00 C ATOM 587 NE ARG A 37 -14.425 8.431 -2.495 1.00 0.00 N ATOM 588 CZ ARG A 37 -14.173 9.458 -3.308 1.00 0.00 C ATOM 589 NH1 ARG A 37 -13.173 9.388 -4.180 1.00 0.00 N ATOM 590 NH2 ARG A 37 -14.929 10.549 -3.263 1.00 0.00 N ATOM 0 HA ARG A 37 -12.175 4.530 0.623 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.517 4.872 -1.983 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -13.743 4.127 -0.976 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -14.994 5.641 -2.240 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.738 6.530 -0.751 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.632 7.508 -1.936 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.345 6.892 -3.414 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.253 8.477 -1.902 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.597 8.548 -4.229 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -12.982 10.174 -4.801 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.706 10.604 -2.605 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -14.732 11.332 -3.887 1.00 0.00 H new ATOM 604 N TYR A 38 -10.082 5.874 0.532 1.00 0.00 N ATOM 605 CA TYR A 38 -8.791 6.511 0.341 1.00 0.00 C ATOM 606 C TYR A 38 -7.890 5.602 -0.475 1.00 0.00 C ATOM 607 O TYR A 38 -8.218 4.438 -0.698 1.00 0.00 O ATOM 608 CB TYR A 38 -8.135 6.808 1.694 1.00 0.00 C ATOM 609 CG TYR A 38 -9.060 7.469 2.690 1.00 0.00 C ATOM 610 CD1 TYR A 38 -9.327 8.831 2.626 1.00 0.00 C ATOM 611 CD2 TYR A 38 -9.674 6.727 3.690 1.00 0.00 C ATOM 612 CE1 TYR A 38 -10.176 9.433 3.534 1.00 0.00 C ATOM 613 CE2 TYR A 38 -10.527 7.320 4.599 1.00 0.00 C ATOM 614 CZ TYR A 38 -10.774 8.674 4.516 1.00 0.00 C ATOM 615 OH TYR A 38 -11.633 9.267 5.415 1.00 0.00 O ATOM 0 H TYR A 38 -10.121 5.222 1.315 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.939 7.451 -0.190 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -7.765 5.875 2.120 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -7.270 7.451 1.534 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.864 9.428 1.855 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -9.481 5.667 3.758 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.370 10.494 3.474 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -10.998 6.728 5.370 1.00 0.00 H new ATOM 0 HH TYR A 38 -11.969 8.592 6.041 1.00 0.00 H new ATOM 625 N GLU A 39 -6.773 6.127 -0.935 1.00 0.00 N ATOM 626 CA GLU A 39 -5.784 5.310 -1.612 1.00 0.00 C ATOM 627 C GLU A 39 -4.398 5.616 -1.078 1.00 0.00 C ATOM 628 O GLU A 39 -4.118 6.737 -0.649 1.00 0.00 O ATOM 629 CB GLU A 39 -5.811 5.528 -3.124 1.00 0.00 C ATOM 630 CG GLU A 39 -7.125 5.157 -3.785 1.00 0.00 C ATOM 631 CD GLU A 39 -6.955 4.885 -5.263 1.00 0.00 C ATOM 632 OE1 GLU A 39 -6.441 5.766 -5.981 1.00 0.00 O ATOM 633 OE2 GLU A 39 -7.321 3.781 -5.713 1.00 0.00 O ATOM 0 H GLU A 39 -6.527 7.113 -0.853 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.031 4.267 -1.416 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.596 6.576 -3.332 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.011 4.943 -3.578 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.540 4.274 -3.299 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.843 5.965 -3.645 1.00 0.00 H new ATOM 640 N ALA A 40 -3.535 4.618 -1.105 1.00 0.00 N ATOM 641 CA ALA A 40 -2.170 4.780 -0.644 1.00 0.00 C ATOM 642 C ALA A 40 -1.195 4.519 -1.779 1.00 0.00 C ATOM 643 O ALA A 40 -1.396 3.611 -2.589 1.00 0.00 O ATOM 644 CB ALA A 40 -1.887 3.851 0.527 1.00 0.00 C ATOM 0 H ALA A 40 -3.757 3.682 -1.443 1.00 0.00 H new ATOM 0 HA ALA A 40 -2.040 5.808 -0.304 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.858 3.987 0.859 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.566 4.082 1.347 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.034 2.817 0.215 1.00 0.00 H new ATOM 650 N SER A 41 -0.151 5.326 -1.839 1.00 0.00 N ATOM 651 CA SER A 41 0.856 5.201 -2.871 1.00 0.00 C ATOM 652 C SER A 41 2.007 4.349 -2.357 1.00 0.00 C ATOM 653 O SER A 41 2.635 4.677 -1.347 1.00 0.00 O ATOM 654 CB SER A 41 1.358 6.590 -3.288 1.00 0.00 C ATOM 655 OG SER A 41 2.176 6.525 -4.447 1.00 0.00 O ATOM 0 H SER A 41 0.020 6.082 -1.176 1.00 0.00 H new ATOM 0 HA SER A 41 0.421 4.717 -3.745 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.506 7.243 -3.479 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.922 7.035 -2.468 1.00 0.00 H new ATOM 0 HG SER A 41 3.060 6.896 -4.245 1.00 0.00 H new ATOM 661 N PHE A 42 2.250 3.234 -3.024 1.00 0.00 N ATOM 662 CA PHE A 42 3.349 2.361 -2.667 1.00 0.00 C ATOM 663 C PHE A 42 4.494 2.553 -3.644 1.00 0.00 C ATOM 664 O PHE A 42 4.367 2.262 -4.836 1.00 0.00 O ATOM 665 CB PHE A 42 2.894 0.900 -2.651 1.00 0.00 C ATOM 666 CG PHE A 42 1.881 0.602 -1.579 1.00 0.00 C ATOM 667 CD1 PHE A 42 0.528 0.789 -1.811 1.00 0.00 C ATOM 668 CD2 PHE A 42 2.285 0.136 -0.339 1.00 0.00 C ATOM 669 CE1 PHE A 42 -0.401 0.517 -0.826 1.00 0.00 C ATOM 670 CE2 PHE A 42 1.360 -0.137 0.650 1.00 0.00 C ATOM 671 CZ PHE A 42 0.015 0.053 0.406 1.00 0.00 C ATOM 0 H PHE A 42 1.697 2.913 -3.819 1.00 0.00 H new ATOM 0 HA PHE A 42 3.692 2.618 -1.665 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.469 0.649 -3.623 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.763 0.258 -2.508 1.00 0.00 H new ATOM 0 HD1 PHE A 42 0.196 1.151 -2.773 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.336 -0.016 -0.143 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.453 0.667 -1.019 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.689 -0.499 1.613 1.00 0.00 H new ATOM 0 HZ PHE A 42 -0.710 -0.161 1.177 1.00 0.00 H new ATOM 681 N LYS A 43 5.596 3.066 -3.130 1.00 0.00 N ATOM 682 CA LYS A 43 6.760 3.349 -3.942 1.00 0.00 C ATOM 683 C LYS A 43 7.735 2.181 -3.875 1.00 0.00 C ATOM 684 O LYS A 43 8.270 1.868 -2.807 1.00 0.00 O ATOM 685 CB LYS A 43 7.442 4.629 -3.449 1.00 0.00 C ATOM 686 CG LYS A 43 8.506 5.159 -4.394 1.00 0.00 C ATOM 687 CD LYS A 43 9.254 6.331 -3.785 1.00 0.00 C ATOM 688 CE LYS A 43 10.109 7.047 -4.818 1.00 0.00 C ATOM 689 NZ LYS A 43 11.024 6.122 -5.540 1.00 0.00 N ATOM 0 H LYS A 43 5.708 3.297 -2.143 1.00 0.00 H new ATOM 0 HA LYS A 43 6.446 3.491 -4.976 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.685 5.399 -3.301 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.896 4.437 -2.477 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.210 4.362 -4.636 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.042 5.469 -5.330 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.541 7.033 -3.352 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.886 5.976 -2.971 1.00 0.00 H new ATOM 0 HE2 LYS A 43 9.461 7.547 -5.538 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.696 7.822 -4.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.699 6.674 -6.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 11.543 5.540 -4.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.470 5.504 -6.167 1.00 0.00 H new ATOM 703 N PRO A 44 7.961 1.508 -5.006 1.00 0.00 N ATOM 704 CA PRO A 44 8.894 0.394 -5.082 1.00 0.00 C ATOM 705 C PRO A 44 10.338 0.872 -5.036 1.00 0.00 C ATOM 706 O PRO A 44 10.670 1.926 -5.582 1.00 0.00 O ATOM 707 CB PRO A 44 8.592 -0.258 -6.442 1.00 0.00 C ATOM 708 CG PRO A 44 7.368 0.425 -6.960 1.00 0.00 C ATOM 709 CD PRO A 44 7.326 1.771 -6.300 1.00 0.00 C ATOM 0 HA PRO A 44 8.777 -0.292 -4.243 1.00 0.00 H new ATOM 0 HB2 PRO A 44 9.429 -0.134 -7.129 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.425 -1.330 -6.333 1.00 0.00 H new ATOM 0 HG2 PRO A 44 7.408 0.525 -8.045 1.00 0.00 H new ATOM 0 HG3 PRO A 44 6.473 -0.151 -6.726 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.869 2.522 -6.874 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.305 2.135 -6.185 1.00 0.00 H new ATOM 717 N LEU A 45 11.192 0.104 -4.371 1.00 0.00 N ATOM 718 CA LEU A 45 12.620 0.400 -4.354 1.00 0.00 C ATOM 719 C LEU A 45 13.230 0.039 -5.702 1.00 0.00 C ATOM 720 O LEU A 45 14.346 0.441 -6.030 1.00 0.00 O ATOM 721 CB LEU A 45 13.315 -0.352 -3.216 1.00 0.00 C ATOM 722 CG LEU A 45 12.813 0.007 -1.814 1.00 0.00 C ATOM 723 CD1 LEU A 45 13.539 -0.803 -0.754 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.982 1.495 -1.547 1.00 0.00 C ATOM 0 H LEU A 45 10.923 -0.724 -3.839 1.00 0.00 H new ATOM 0 HA LEU A 45 12.763 1.466 -4.178 1.00 0.00 H new ATOM 0 HB2 LEU A 45 13.183 -1.423 -3.372 1.00 0.00 H new ATOM 0 HB3 LEU A 45 14.385 -0.152 -3.267 1.00 0.00 H new ATOM 0 HG LEU A 45 11.752 -0.237 -1.766 1.00 0.00 H new ATOM 0 HD11 LEU A 45 13.165 -0.530 0.233 1.00 0.00 H new ATOM 0 HD12 LEU A 45 13.366 -1.865 -0.926 1.00 0.00 H new ATOM 0 HD13 LEU A 45 14.608 -0.596 -0.807 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.619 1.729 -0.546 1.00 0.00 H new ATOM 0 HD22 LEU A 45 14.036 1.761 -1.622 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.411 2.064 -2.281 1.00 0.00 H new ATOM 736 N ASN A 46 12.473 -0.728 -6.476 1.00 0.00 N ATOM 737 CA ASN A 46 12.809 -0.984 -7.863 1.00 0.00 C ATOM 738 C ASN A 46 12.298 0.191 -8.687 1.00 0.00 C ATOM 739 O ASN A 46 11.090 0.339 -8.865 1.00 0.00 O ATOM 740 CB ASN A 46 12.170 -2.297 -8.342 1.00 0.00 C ATOM 741 CG ASN A 46 12.731 -2.785 -9.669 1.00 0.00 C ATOM 742 OD1 ASN A 46 13.183 -1.998 -10.498 1.00 0.00 O ATOM 743 ND2 ASN A 46 12.699 -4.092 -9.882 1.00 0.00 N ATOM 0 H ASN A 46 11.617 -1.185 -6.160 1.00 0.00 H new ATOM 0 HA ASN A 46 13.888 -1.087 -7.977 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.323 -3.066 -7.585 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.094 -2.156 -8.439 1.00 0.00 H new ATOM 0 HD21 ASN A 46 13.057 -4.475 -10.757 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.316 -4.715 -9.171 1.00 0.00 H new ATOM 750 N GLY A 47 13.231 1.036 -9.127 1.00 0.00 N ATOM 751 CA GLY A 47 12.898 2.281 -9.810 1.00 0.00 C ATOM 752 C GLY A 47 11.787 2.152 -10.834 1.00 0.00 C ATOM 753 O GLY A 47 11.987 1.610 -11.922 1.00 0.00 O ATOM 0 H GLY A 47 14.233 0.876 -9.020 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.607 3.023 -9.067 1.00 0.00 H new ATOM 0 HA3 GLY A 47 13.791 2.660 -10.306 1.00 0.00 H new ATOM 757 N GLY A 48 10.622 2.676 -10.488 1.00 0.00 N ATOM 758 CA GLY A 48 9.477 2.609 -11.369 1.00 0.00 C ATOM 759 C GLY A 48 8.360 3.518 -10.906 1.00 0.00 C ATOM 760 O GLY A 48 8.587 4.426 -10.101 1.00 0.00 O ATOM 0 H GLY A 48 10.449 3.152 -9.602 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.778 2.888 -12.379 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.114 1.582 -11.417 1.00 0.00 H new ATOM 764 N LEU A 49 7.156 3.273 -11.398 1.00 0.00 N ATOM 765 CA LEU A 49 6.007 4.095 -11.050 1.00 0.00 C ATOM 766 C LEU A 49 5.365 3.602 -9.758 1.00 0.00 C ATOM 767 O LEU A 49 5.314 2.398 -9.499 1.00 0.00 O ATOM 768 CB LEU A 49 4.979 4.077 -12.188 1.00 0.00 C ATOM 769 CG LEU A 49 3.754 4.975 -11.983 1.00 0.00 C ATOM 770 CD1 LEU A 49 4.164 6.437 -11.910 1.00 0.00 C ATOM 771 CD2 LEU A 49 2.742 4.757 -13.098 1.00 0.00 C ATOM 0 H LEU A 49 6.948 2.509 -12.041 1.00 0.00 H new ATOM 0 HA LEU A 49 6.350 5.118 -10.898 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.478 4.377 -13.110 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.637 3.052 -12.329 1.00 0.00 H new ATOM 0 HG LEU A 49 3.287 4.706 -11.036 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.279 7.056 -11.764 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.849 6.581 -11.075 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.658 6.723 -12.838 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.878 5.402 -12.937 1.00 0.00 H new ATOM 0 HD22 LEU A 49 3.200 4.997 -14.057 1.00 0.00 H new ATOM 0 HD23 LEU A 49 2.421 3.715 -13.100 1.00 0.00 H new ATOM 783 N GLU A 50 4.892 4.540 -8.950 1.00 0.00 N ATOM 784 CA GLU A 50 4.205 4.215 -7.710 1.00 0.00 C ATOM 785 C GLU A 50 2.817 3.656 -8.001 1.00 0.00 C ATOM 786 O GLU A 50 2.124 4.134 -8.899 1.00 0.00 O ATOM 787 CB GLU A 50 4.078 5.464 -6.840 1.00 0.00 C ATOM 788 CG GLU A 50 5.408 6.055 -6.413 1.00 0.00 C ATOM 789 CD GLU A 50 5.245 7.394 -5.728 1.00 0.00 C ATOM 790 OE1 GLU A 50 4.841 7.425 -4.548 1.00 0.00 O ATOM 791 OE2 GLU A 50 5.515 8.425 -6.372 1.00 0.00 O ATOM 0 H GLU A 50 4.973 5.540 -9.134 1.00 0.00 H new ATOM 0 HA GLU A 50 4.788 3.461 -7.180 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.515 6.220 -7.387 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.499 5.217 -5.950 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.911 5.363 -5.738 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.049 6.171 -7.287 1.00 0.00 H new ATOM 798 N LYS A 51 2.417 2.648 -7.246 1.00 0.00 N ATOM 799 CA LYS A 51 1.094 2.069 -7.405 1.00 0.00 C ATOM 800 C LYS A 51 0.167 2.565 -6.306 1.00 0.00 C ATOM 801 O LYS A 51 0.485 2.467 -5.121 1.00 0.00 O ATOM 802 CB LYS A 51 1.155 0.538 -7.395 1.00 0.00 C ATOM 803 CG LYS A 51 1.778 -0.059 -8.647 1.00 0.00 C ATOM 804 CD LYS A 51 1.569 -1.565 -8.702 1.00 0.00 C ATOM 805 CE LYS A 51 1.993 -2.146 -10.043 1.00 0.00 C ATOM 806 NZ LYS A 51 3.469 -2.162 -10.215 1.00 0.00 N ATOM 0 H LYS A 51 2.987 2.215 -6.519 1.00 0.00 H new ATOM 0 HA LYS A 51 0.701 2.385 -8.371 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.726 0.212 -6.525 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.145 0.144 -7.280 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.339 0.404 -9.531 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.845 0.164 -8.667 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.139 -2.040 -7.904 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.518 -1.793 -8.523 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.609 -3.162 -10.133 1.00 0.00 H new ATOM 0 HE3 LYS A 51 1.543 -1.563 -10.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.706 -2.567 -11.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.836 -1.191 -10.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.900 -2.740 -9.465 1.00 0.00 H new ATOM 820 N THR A 52 -0.972 3.109 -6.704 1.00 0.00 N ATOM 821 CA THR A 52 -1.941 3.620 -5.752 1.00 0.00 C ATOM 822 C THR A 52 -3.038 2.586 -5.518 1.00 0.00 C ATOM 823 O THR A 52 -3.827 2.293 -6.420 1.00 0.00 O ATOM 824 CB THR A 52 -2.576 4.925 -6.265 1.00 0.00 C ATOM 825 OG1 THR A 52 -1.690 5.563 -7.198 1.00 0.00 O ATOM 826 CG2 THR A 52 -2.862 5.878 -5.117 1.00 0.00 C ATOM 0 H THR A 52 -1.247 3.207 -7.681 1.00 0.00 H new ATOM 0 HA THR A 52 -1.421 3.824 -4.816 1.00 0.00 H new ATOM 0 HB THR A 52 -3.516 4.675 -6.756 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.703 6.532 -7.051 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.310 6.792 -5.506 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.550 5.406 -4.416 1.00 0.00 H new ATOM 0 HG23 THR A 52 -1.931 6.120 -4.605 1.00 0.00 H new ATOM 834 N PHE A 53 -3.069 2.017 -4.323 1.00 0.00 N ATOM 835 CA PHE A 53 -4.067 1.012 -3.987 1.00 0.00 C ATOM 836 C PHE A 53 -5.134 1.600 -3.078 1.00 0.00 C ATOM 837 O PHE A 53 -4.828 2.339 -2.141 1.00 0.00 O ATOM 838 CB PHE A 53 -3.419 -0.200 -3.314 1.00 0.00 C ATOM 839 CG PHE A 53 -2.568 -1.025 -4.241 1.00 0.00 C ATOM 840 CD1 PHE A 53 -3.154 -1.885 -5.154 1.00 0.00 C ATOM 841 CD2 PHE A 53 -1.186 -0.945 -4.193 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.378 -2.651 -6.004 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.404 -1.708 -5.041 1.00 0.00 C ATOM 844 CZ PHE A 53 -1.001 -2.561 -5.946 1.00 0.00 C ATOM 0 H PHE A 53 -2.416 2.233 -3.570 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.535 0.684 -4.915 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.805 0.143 -2.481 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.201 -0.832 -2.894 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.230 -1.958 -5.203 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.714 -0.279 -3.486 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.847 -3.318 -6.712 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.673 -1.636 -4.995 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.392 -3.158 -6.609 1.00 0.00 H new ATOM 854 N ARG A 54 -6.384 1.262 -3.362 1.00 0.00 N ATOM 855 CA ARG A 54 -7.515 1.769 -2.598 1.00 0.00 C ATOM 856 C ARG A 54 -7.595 1.090 -1.235 1.00 0.00 C ATOM 857 O ARG A 54 -7.602 -0.141 -1.139 1.00 0.00 O ATOM 858 CB ARG A 54 -8.814 1.526 -3.364 1.00 0.00 C ATOM 859 CG ARG A 54 -10.051 2.049 -2.653 1.00 0.00 C ATOM 860 CD ARG A 54 -11.214 1.087 -2.802 1.00 0.00 C ATOM 861 NE ARG A 54 -10.923 -0.206 -2.175 1.00 0.00 N ATOM 862 CZ ARG A 54 -11.594 -1.329 -2.425 1.00 0.00 C ATOM 863 NH1 ARG A 54 -12.591 -1.338 -3.301 1.00 0.00 N ATOM 864 NH2 ARG A 54 -11.263 -2.452 -1.805 1.00 0.00 N ATOM 0 H ARG A 54 -6.642 0.633 -4.123 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.373 2.839 -2.449 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.742 1.999 -4.343 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -8.930 0.456 -3.535 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.831 2.198 -1.596 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.325 3.022 -3.061 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.106 1.520 -2.350 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -11.433 0.939 -3.860 1.00 0.00 H new ATOM 0 HE ARG A 54 -10.156 -0.248 -1.503 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.849 -0.480 -3.789 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.099 -2.203 -3.486 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -10.494 -2.457 -1.135 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -11.778 -3.311 -1.997 1.00 0.00 H new ATOM 878 N LEU A 55 -7.669 1.901 -0.195 1.00 0.00 N ATOM 879 CA LEU A 55 -7.747 1.413 1.172 1.00 0.00 C ATOM 880 C LEU A 55 -8.882 2.106 1.920 1.00 0.00 C ATOM 881 O LEU A 55 -9.105 3.306 1.759 1.00 0.00 O ATOM 882 CB LEU A 55 -6.421 1.654 1.901 1.00 0.00 C ATOM 883 CG LEU A 55 -5.220 0.883 1.351 1.00 0.00 C ATOM 884 CD1 LEU A 55 -3.949 1.283 2.082 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.449 -0.616 1.472 1.00 0.00 C ATOM 0 H LEU A 55 -7.677 2.918 -0.274 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.945 0.342 1.143 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.195 2.720 1.865 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.550 1.391 2.951 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.106 1.133 0.296 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.105 0.724 1.677 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -3.774 2.351 1.950 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.055 1.061 3.144 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.585 -1.149 1.076 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.589 -0.879 2.520 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.338 -0.895 0.906 1.00 0.00 H new ATOM 897 N GLN A 56 -9.605 1.347 2.724 1.00 0.00 N ATOM 898 CA GLN A 56 -10.677 1.904 3.534 1.00 0.00 C ATOM 899 C GLN A 56 -10.078 2.675 4.711 1.00 0.00 C ATOM 900 O GLN A 56 -8.890 2.534 5.007 1.00 0.00 O ATOM 901 CB GLN A 56 -11.580 0.776 4.043 1.00 0.00 C ATOM 902 CG GLN A 56 -12.937 1.240 4.547 1.00 0.00 C ATOM 903 CD GLN A 56 -13.697 0.134 5.253 1.00 0.00 C ATOM 904 OE1 GLN A 56 -13.512 -1.047 4.960 1.00 0.00 O ATOM 905 NE2 GLN A 56 -14.565 0.508 6.177 1.00 0.00 N ATOM 0 H GLN A 56 -9.470 0.342 2.834 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.275 2.586 2.930 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -11.731 0.056 3.238 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -11.067 0.251 4.848 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -12.801 2.078 5.230 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -13.528 1.606 3.708 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -14.688 1.498 6.390 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -15.111 -0.193 6.677 1.00 0.00 H new ATOM 914 N ALA A 57 -10.898 3.479 5.382 1.00 0.00 N ATOM 915 CA ALA A 57 -10.454 4.228 6.559 1.00 0.00 C ATOM 916 C ALA A 57 -9.842 3.294 7.600 1.00 0.00 C ATOM 917 O ALA A 57 -8.835 3.618 8.228 1.00 0.00 O ATOM 918 CB ALA A 57 -11.617 5.000 7.160 1.00 0.00 C ATOM 0 H ALA A 57 -11.875 3.630 5.132 1.00 0.00 H new ATOM 0 HA ALA A 57 -9.687 4.935 6.245 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -11.274 5.553 8.034 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -12.011 5.698 6.421 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.402 4.304 7.456 1.00 0.00 H new ATOM 924 N GLN A 58 -10.451 2.126 7.756 1.00 0.00 N ATOM 925 CA GLN A 58 -9.973 1.122 8.695 1.00 0.00 C ATOM 926 C GLN A 58 -8.611 0.575 8.262 1.00 0.00 C ATOM 927 O GLN A 58 -7.770 0.243 9.096 1.00 0.00 O ATOM 928 CB GLN A 58 -10.991 -0.013 8.794 1.00 0.00 C ATOM 929 CG GLN A 58 -10.609 -1.101 9.783 1.00 0.00 C ATOM 930 CD GLN A 58 -11.614 -2.231 9.813 1.00 0.00 C ATOM 931 OE1 GLN A 58 -12.806 -2.027 9.578 1.00 0.00 O ATOM 932 NE2 GLN A 58 -11.141 -3.432 10.093 1.00 0.00 N ATOM 0 H GLN A 58 -11.285 1.850 7.238 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.854 1.587 9.674 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.957 0.403 9.082 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -11.118 -0.461 7.808 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -9.628 -1.498 9.522 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -10.523 -0.668 10.780 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -10.146 -3.557 10.282 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -11.770 -4.234 10.121 1.00 0.00 H new ATOM 941 N GLN A 59 -8.393 0.503 6.955 1.00 0.00 N ATOM 942 CA GLN A 59 -7.145 -0.029 6.419 1.00 0.00 C ATOM 943 C GLN A 59 -6.012 0.976 6.596 1.00 0.00 C ATOM 944 O GLN A 59 -4.893 0.610 6.955 1.00 0.00 O ATOM 945 CB GLN A 59 -7.301 -0.393 4.940 1.00 0.00 C ATOM 946 CG GLN A 59 -8.342 -1.472 4.682 1.00 0.00 C ATOM 947 CD GLN A 59 -8.072 -2.742 5.465 1.00 0.00 C ATOM 948 OE1 GLN A 59 -6.925 -3.060 5.780 1.00 0.00 O ATOM 949 NE2 GLN A 59 -9.123 -3.485 5.775 1.00 0.00 N ATOM 0 H GLN A 59 -9.062 0.805 6.247 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.898 -0.934 6.974 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.573 0.503 4.381 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.339 -0.729 4.554 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -9.328 -1.090 4.945 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -8.363 -1.704 3.617 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -10.058 -3.188 5.496 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -8.998 -4.355 6.293 1.00 0.00 H new ATOM 958 N TYR A 60 -6.317 2.247 6.354 1.00 0.00 N ATOM 959 CA TYR A 60 -5.349 3.322 6.560 1.00 0.00 C ATOM 960 C TYR A 60 -5.050 3.486 8.051 1.00 0.00 C ATOM 961 O TYR A 60 -4.013 4.019 8.444 1.00 0.00 O ATOM 962 CB TYR A 60 -5.882 4.636 5.971 1.00 0.00 C ATOM 963 CG TYR A 60 -5.024 5.842 6.290 1.00 0.00 C ATOM 964 CD1 TYR A 60 -3.826 6.066 5.624 1.00 0.00 C ATOM 965 CD2 TYR A 60 -5.409 6.745 7.273 1.00 0.00 C ATOM 966 CE1 TYR A 60 -3.037 7.160 5.927 1.00 0.00 C ATOM 967 CE2 TYR A 60 -4.625 7.839 7.583 1.00 0.00 C ATOM 968 CZ TYR A 60 -3.440 8.042 6.909 1.00 0.00 C ATOM 969 OH TYR A 60 -2.655 9.132 7.218 1.00 0.00 O ATOM 0 H TYR A 60 -7.227 2.559 6.015 1.00 0.00 H new ATOM 0 HA TYR A 60 -4.422 3.063 6.048 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -5.959 4.533 4.889 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.890 4.809 6.347 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -3.506 5.375 4.858 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -6.337 6.589 7.804 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.110 7.324 5.398 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -4.939 8.532 8.350 1.00 0.00 H new ATOM 0 HH TYR A 60 -3.083 9.652 7.930 1.00 0.00 H new ATOM 979 N HIS A 61 -5.969 3.011 8.877 1.00 0.00 N ATOM 980 CA HIS A 61 -5.815 3.092 10.322 1.00 0.00 C ATOM 981 C HIS A 61 -4.855 2.011 10.820 1.00 0.00 C ATOM 982 O HIS A 61 -4.495 1.975 11.995 1.00 0.00 O ATOM 983 CB HIS A 61 -7.182 2.943 10.994 1.00 0.00 C ATOM 984 CG HIS A 61 -7.244 3.517 12.373 1.00 0.00 C ATOM 985 ND1 HIS A 61 -7.289 2.747 13.511 1.00 0.00 N ATOM 986 CD2 HIS A 61 -7.292 4.802 12.790 1.00 0.00 C ATOM 987 CE1 HIS A 61 -7.360 3.530 14.569 1.00 0.00 C ATOM 988 NE2 HIS A 61 -7.364 4.784 14.159 1.00 0.00 N ATOM 0 H HIS A 61 -6.833 2.564 8.570 1.00 0.00 H new ATOM 0 HA HIS A 61 -5.395 4.064 10.580 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -7.936 3.429 10.374 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -7.440 1.885 11.039 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -7.277 5.680 12.161 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -7.407 3.201 15.597 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -7.413 5.605 14.762 1.00 0.00 H new ATOM 997 N ALA A 62 -4.443 1.130 9.914 1.00 0.00 N ATOM 998 CA ALA A 62 -3.511 0.066 10.248 1.00 0.00 C ATOM 999 C ALA A 62 -2.094 0.430 9.813 1.00 0.00 C ATOM 1000 O ALA A 62 -1.200 0.574 10.647 1.00 0.00 O ATOM 1001 CB ALA A 62 -3.946 -1.246 9.607 1.00 0.00 C ATOM 0 H ALA A 62 -4.743 1.135 8.939 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.513 -0.061 11.331 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.236 -2.031 9.868 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.937 -1.517 9.970 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.976 -1.129 8.524 1.00 0.00 H new ATOM 1007 N LEU A 63 -1.899 0.600 8.509 1.00 0.00 N ATOM 1008 CA LEU A 63 -0.582 0.932 7.973 1.00 0.00 C ATOM 1009 C LEU A 63 -0.379 2.444 7.957 1.00 0.00 C ATOM 1010 O LEU A 63 -1.338 3.206 7.857 1.00 0.00 O ATOM 1011 CB LEU A 63 -0.399 0.323 6.570 1.00 0.00 C ATOM 1012 CG LEU A 63 -1.476 0.667 5.532 1.00 0.00 C ATOM 1013 CD1 LEU A 63 -1.167 1.983 4.832 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -1.607 -0.458 4.517 1.00 0.00 C ATOM 0 H LEU A 63 -2.633 0.514 7.806 1.00 0.00 H new ATOM 0 HA LEU A 63 0.180 0.500 8.622 1.00 0.00 H new ATOM 0 HB2 LEU A 63 0.567 0.646 6.181 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -0.356 -0.761 6.671 1.00 0.00 H new ATOM 0 HG LEU A 63 -2.425 0.782 6.055 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -1.948 2.199 4.103 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -1.126 2.786 5.568 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -0.206 1.908 4.323 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -2.374 -0.201 3.786 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -0.654 -0.601 4.007 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -1.887 -1.379 5.029 1.00 0.00 H new ATOM 1026 N THR A 64 0.868 2.874 8.069 1.00 0.00 N ATOM 1027 CA THR A 64 1.175 4.292 8.159 1.00 0.00 C ATOM 1028 C THR A 64 2.139 4.712 7.047 1.00 0.00 C ATOM 1029 O THR A 64 2.953 3.913 6.585 1.00 0.00 O ATOM 1030 CB THR A 64 1.791 4.622 9.536 1.00 0.00 C ATOM 1031 OG1 THR A 64 1.008 4.017 10.576 1.00 0.00 O ATOM 1032 CG2 THR A 64 1.854 6.125 9.766 1.00 0.00 C ATOM 0 H THR A 64 1.683 2.262 8.100 1.00 0.00 H new ATOM 0 HA THR A 64 0.244 4.847 8.041 1.00 0.00 H new ATOM 0 HB THR A 64 2.806 4.226 9.554 1.00 0.00 H new ATOM 0 HG1 THR A 64 1.403 4.227 11.448 1.00 0.00 H new ATOM 0 HG21 THR A 64 2.292 6.325 10.744 1.00 0.00 H new ATOM 0 HG22 THR A 64 2.467 6.586 8.992 1.00 0.00 H new ATOM 0 HG23 THR A 64 0.847 6.541 9.727 1.00 0.00 H new ATOM 1040 N VAL A 65 2.028 5.958 6.607 1.00 0.00 N ATOM 1041 CA VAL A 65 2.929 6.497 5.597 1.00 0.00 C ATOM 1042 C VAL A 65 4.358 6.546 6.129 1.00 0.00 C ATOM 1043 O VAL A 65 4.609 7.041 7.229 1.00 0.00 O ATOM 1044 CB VAL A 65 2.481 7.906 5.146 1.00 0.00 C ATOM 1045 CG1 VAL A 65 3.510 8.542 4.222 1.00 0.00 C ATOM 1046 CG2 VAL A 65 1.128 7.832 4.457 1.00 0.00 C ATOM 0 H VAL A 65 1.321 6.616 6.935 1.00 0.00 H new ATOM 0 HA VAL A 65 2.896 5.835 4.732 1.00 0.00 H new ATOM 0 HB VAL A 65 2.393 8.532 6.034 1.00 0.00 H new ATOM 0 HG11 VAL A 65 3.167 9.532 3.922 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.462 8.631 4.745 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.639 7.919 3.337 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.824 8.831 4.144 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.200 7.184 3.583 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.389 7.428 5.149 1.00 0.00 H new ATOM 1056 N GLY A 66 5.288 6.018 5.344 1.00 0.00 N ATOM 1057 CA GLY A 66 6.672 5.935 5.769 1.00 0.00 C ATOM 1058 C GLY A 66 7.023 4.555 6.283 1.00 0.00 C ATOM 1059 O GLY A 66 8.183 4.267 6.594 1.00 0.00 O ATOM 0 H GLY A 66 5.106 5.643 4.413 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.324 6.188 4.933 1.00 0.00 H new ATOM 0 HA3 GLY A 66 6.856 6.671 6.551 1.00 0.00 H new ATOM 1063 N ASP A 67 6.021 3.691 6.373 1.00 0.00 N ATOM 1064 CA ASP A 67 6.240 2.336 6.850 1.00 0.00 C ATOM 1065 C ASP A 67 6.955 1.522 5.784 1.00 0.00 C ATOM 1066 O ASP A 67 6.341 1.061 4.825 1.00 0.00 O ATOM 1067 CB ASP A 67 4.919 1.663 7.223 1.00 0.00 C ATOM 1068 CG ASP A 67 5.108 0.505 8.186 1.00 0.00 C ATOM 1069 OD1 ASP A 67 5.863 -0.434 7.866 1.00 0.00 O ATOM 1070 OD2 ASP A 67 4.510 0.543 9.283 1.00 0.00 O ATOM 0 H ASP A 67 5.055 3.904 6.123 1.00 0.00 H new ATOM 0 HA ASP A 67 6.860 2.385 7.745 1.00 0.00 H new ATOM 0 HB2 ASP A 67 4.254 2.400 7.672 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.430 1.303 6.318 1.00 0.00 H new ATOM 1075 N GLN A 68 8.267 1.420 5.919 1.00 0.00 N ATOM 1076 CA GLN A 68 9.050 0.538 5.071 1.00 0.00 C ATOM 1077 C GLN A 68 8.828 -0.909 5.493 1.00 0.00 C ATOM 1078 O GLN A 68 9.293 -1.332 6.555 1.00 0.00 O ATOM 1079 CB GLN A 68 10.541 0.870 5.158 1.00 0.00 C ATOM 1080 CG GLN A 68 10.901 2.268 4.684 1.00 0.00 C ATOM 1081 CD GLN A 68 12.382 2.555 4.837 1.00 0.00 C ATOM 1082 OE1 GLN A 68 13.036 2.038 5.743 1.00 0.00 O ATOM 1083 NE2 GLN A 68 12.927 3.369 3.949 1.00 0.00 N ATOM 0 H GLN A 68 8.812 1.938 6.608 1.00 0.00 H new ATOM 0 HA GLN A 68 8.725 0.679 4.040 1.00 0.00 H new ATOM 0 HB2 GLN A 68 10.867 0.755 6.192 1.00 0.00 H new ATOM 0 HB3 GLN A 68 11.098 0.144 4.566 1.00 0.00 H new ATOM 0 HG2 GLN A 68 10.616 2.381 3.638 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.329 3.002 5.251 1.00 0.00 H new ATOM 0 HE21 GLN A 68 12.352 3.778 3.212 1.00 0.00 H new ATOM 0 HE22 GLN A 68 13.922 3.588 4.001 1.00 0.00 H new ATOM 1092 N GLY A 69 8.141 -1.669 4.658 1.00 0.00 N ATOM 1093 CA GLY A 69 7.830 -3.043 4.993 1.00 0.00 C ATOM 1094 C GLY A 69 7.457 -3.848 3.770 1.00 0.00 C ATOM 1095 O GLY A 69 7.384 -3.308 2.669 1.00 0.00 O ATOM 0 H GLY A 69 7.791 -1.359 3.751 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.690 -3.502 5.482 1.00 0.00 H new ATOM 0 HA3 GLY A 69 7.007 -3.066 5.708 1.00 0.00 H new ATOM 1099 N THR A 70 7.221 -5.135 3.959 1.00 0.00 N ATOM 1100 CA THR A 70 6.971 -6.034 2.845 1.00 0.00 C ATOM 1101 C THR A 70 5.578 -5.836 2.261 1.00 0.00 C ATOM 1102 O THR A 70 4.617 -5.584 2.986 1.00 0.00 O ATOM 1103 CB THR A 70 7.141 -7.495 3.280 1.00 0.00 C ATOM 1104 OG1 THR A 70 6.735 -7.637 4.646 1.00 0.00 O ATOM 1105 CG2 THR A 70 8.584 -7.950 3.110 1.00 0.00 C ATOM 0 H THR A 70 7.197 -5.582 4.876 1.00 0.00 H new ATOM 0 HA THR A 70 7.703 -5.798 2.072 1.00 0.00 H new ATOM 0 HB THR A 70 6.514 -8.123 2.647 1.00 0.00 H new ATOM 0 HG1 THR A 70 6.070 -6.951 4.863 1.00 0.00 H new ATOM 0 HG21 THR A 70 8.677 -8.989 3.425 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.872 -7.861 2.063 1.00 0.00 H new ATOM 0 HG23 THR A 70 9.237 -7.326 3.720 1.00 0.00 H new ATOM 1113 N LEU A 71 5.480 -5.951 0.951 1.00 0.00 N ATOM 1114 CA LEU A 71 4.208 -5.822 0.267 1.00 0.00 C ATOM 1115 C LEU A 71 3.861 -7.130 -0.430 1.00 0.00 C ATOM 1116 O LEU A 71 4.617 -7.618 -1.265 1.00 0.00 O ATOM 1117 CB LEU A 71 4.268 -4.677 -0.744 1.00 0.00 C ATOM 1118 CG LEU A 71 2.951 -4.356 -1.454 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.891 -3.935 -0.449 1.00 0.00 C ATOM 1120 CD2 LEU A 71 3.165 -3.268 -2.494 1.00 0.00 C ATOM 0 H LEU A 71 6.272 -6.135 0.335 1.00 0.00 H new ATOM 0 HA LEU A 71 3.431 -5.597 0.998 1.00 0.00 H new ATOM 0 HB2 LEU A 71 4.612 -3.779 -0.230 1.00 0.00 H new ATOM 0 HB3 LEU A 71 5.017 -4.920 -1.498 1.00 0.00 H new ATOM 0 HG LEU A 71 2.602 -5.256 -1.961 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.962 -3.711 -0.973 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.721 -4.744 0.261 1.00 0.00 H new ATOM 0 HD13 LEU A 71 2.229 -3.048 0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 71 2.220 -3.049 -2.992 1.00 0.00 H new ATOM 0 HD22 LEU A 71 3.535 -2.366 -2.006 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.893 -3.607 -3.231 1.00 0.00 H new ATOM 1132 N SER A 72 2.724 -7.692 -0.058 1.00 0.00 N ATOM 1133 CA SER A 72 2.265 -8.961 -0.597 1.00 0.00 C ATOM 1134 C SER A 72 1.193 -8.712 -1.651 1.00 0.00 C ATOM 1135 O SER A 72 0.135 -8.154 -1.345 1.00 0.00 O ATOM 1136 CB SER A 72 1.701 -9.809 0.545 1.00 0.00 C ATOM 1137 OG SER A 72 1.374 -11.113 0.112 1.00 0.00 O ATOM 0 H SER A 72 2.091 -7.280 0.628 1.00 0.00 H new ATOM 0 HA SER A 72 3.095 -9.491 -1.064 1.00 0.00 H new ATOM 0 HB2 SER A 72 2.431 -9.865 1.352 1.00 0.00 H new ATOM 0 HB3 SER A 72 0.812 -9.327 0.952 1.00 0.00 H new ATOM 0 HG SER A 72 1.901 -11.335 -0.684 1.00 0.00 H new ATOM 1143 N TYR A 73 1.466 -9.090 -2.894 1.00 0.00 N ATOM 1144 CA TYR A 73 0.481 -8.922 -3.952 1.00 0.00 C ATOM 1145 C TYR A 73 0.692 -9.915 -5.088 1.00 0.00 C ATOM 1146 O TYR A 73 1.822 -10.225 -5.463 1.00 0.00 O ATOM 1147 CB TYR A 73 0.508 -7.484 -4.496 1.00 0.00 C ATOM 1148 CG TYR A 73 1.848 -7.047 -5.057 1.00 0.00 C ATOM 1149 CD1 TYR A 73 2.860 -6.600 -4.219 1.00 0.00 C ATOM 1150 CD2 TYR A 73 2.095 -7.073 -6.424 1.00 0.00 C ATOM 1151 CE1 TYR A 73 4.081 -6.197 -4.723 1.00 0.00 C ATOM 1152 CE2 TYR A 73 3.314 -6.671 -6.937 1.00 0.00 C ATOM 1153 CZ TYR A 73 4.302 -6.232 -6.082 1.00 0.00 C ATOM 1154 OH TYR A 73 5.520 -5.827 -6.586 1.00 0.00 O ATOM 0 H TYR A 73 2.348 -9.509 -3.190 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.498 -9.119 -3.514 1.00 0.00 H new ATOM 0 HB2 TYR A 73 -0.246 -7.391 -5.277 1.00 0.00 H new ATOM 0 HB3 TYR A 73 0.224 -6.801 -3.695 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.690 -6.567 -3.153 1.00 0.00 H new ATOM 0 HD2 TYR A 73 1.322 -7.413 -7.097 1.00 0.00 H new ATOM 0 HE1 TYR A 73 4.858 -5.856 -4.055 1.00 0.00 H new ATOM 0 HE2 TYR A 73 3.491 -6.701 -8.002 1.00 0.00 H new ATOM 0 HH TYR A 73 5.515 -5.914 -7.562 1.00 0.00 H new ATOM 1164 N LYS A 74 -0.411 -10.440 -5.602 1.00 0.00 N ATOM 1165 CA LYS A 74 -0.391 -11.186 -6.848 1.00 0.00 C ATOM 1166 C LYS A 74 -0.975 -10.310 -7.943 1.00 0.00 C ATOM 1167 O LYS A 74 -2.159 -9.967 -7.905 1.00 0.00 O ATOM 1168 CB LYS A 74 -1.188 -12.492 -6.748 1.00 0.00 C ATOM 1169 CG LYS A 74 -0.570 -13.537 -5.834 1.00 0.00 C ATOM 1170 CD LYS A 74 -1.136 -14.918 -6.125 1.00 0.00 C ATOM 1171 CE LYS A 74 -0.533 -15.982 -5.220 1.00 0.00 C ATOM 1172 NZ LYS A 74 -1.060 -15.905 -3.834 1.00 0.00 N ATOM 0 H LYS A 74 -1.333 -10.362 -5.172 1.00 0.00 H new ATOM 0 HA LYS A 74 0.641 -11.454 -7.075 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -2.193 -12.264 -6.392 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -1.293 -12.917 -7.746 1.00 0.00 H new ATOM 0 HG2 LYS A 74 0.512 -13.548 -5.967 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -0.760 -13.274 -4.794 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -2.218 -14.901 -5.994 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -0.944 -15.177 -7.166 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -0.743 -16.969 -5.632 1.00 0.00 H new ATOM 0 HE3 LYS A 74 0.551 -15.869 -5.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -0.621 -16.648 -3.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -0.837 -14.973 -3.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -2.091 -16.039 -3.847 1.00 0.00 H new ATOM 1186 N GLY A 75 -0.138 -9.918 -8.891 1.00 0.00 N ATOM 1187 CA GLY A 75 -0.587 -9.031 -9.943 1.00 0.00 C ATOM 1188 C GLY A 75 -0.988 -7.672 -9.402 1.00 0.00 C ATOM 1189 O GLY A 75 -0.164 -6.956 -8.835 1.00 0.00 O ATOM 0 H GLY A 75 0.841 -10.197 -8.951 1.00 0.00 H new ATOM 0 HA2 GLY A 75 0.208 -8.909 -10.679 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -1.435 -9.481 -10.460 1.00 0.00 H new ATOM 1193 N THR A 76 -2.256 -7.326 -9.553 1.00 0.00 N ATOM 1194 CA THR A 76 -2.754 -6.040 -9.088 1.00 0.00 C ATOM 1195 C THR A 76 -3.832 -6.242 -8.019 1.00 0.00 C ATOM 1196 O THR A 76 -4.518 -5.304 -7.616 1.00 0.00 O ATOM 1197 CB THR A 76 -3.330 -5.229 -10.268 1.00 0.00 C ATOM 1198 OG1 THR A 76 -2.534 -5.450 -11.444 1.00 0.00 O ATOM 1199 CG2 THR A 76 -3.350 -3.738 -9.951 1.00 0.00 C ATOM 0 H THR A 76 -2.960 -7.917 -9.994 1.00 0.00 H new ATOM 0 HA THR A 76 -1.923 -5.486 -8.651 1.00 0.00 H new ATOM 0 HB THR A 76 -4.353 -5.563 -10.441 1.00 0.00 H new ATOM 0 HG1 THR A 76 -2.904 -4.935 -12.191 1.00 0.00 H new ATOM 0 HG21 THR A 76 -3.761 -3.191 -10.800 1.00 0.00 H new ATOM 0 HG22 THR A 76 -3.969 -3.561 -9.072 1.00 0.00 H new ATOM 0 HG23 THR A 76 -2.334 -3.394 -9.755 1.00 0.00 H new ATOM 1207 N ARG A 77 -3.951 -7.481 -7.542 1.00 0.00 N ATOM 1208 CA ARG A 77 -4.996 -7.843 -6.584 1.00 0.00 C ATOM 1209 C ARG A 77 -4.791 -7.167 -5.232 1.00 0.00 C ATOM 1210 O ARG A 77 -5.763 -6.822 -4.558 1.00 0.00 O ATOM 1211 CB ARG A 77 -5.034 -9.358 -6.389 1.00 0.00 C ATOM 1212 CG ARG A 77 -5.440 -10.122 -7.633 1.00 0.00 C ATOM 1213 CD ARG A 77 -5.373 -11.621 -7.409 1.00 0.00 C ATOM 1214 NE ARG A 77 -5.843 -12.368 -8.572 1.00 0.00 N ATOM 1215 CZ ARG A 77 -5.837 -13.697 -8.655 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -5.357 -14.427 -7.654 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -6.312 -14.301 -9.739 1.00 0.00 N ATOM 0 H ARG A 77 -3.336 -8.252 -7.804 1.00 0.00 H new ATOM 0 HA ARG A 77 -5.943 -7.497 -6.997 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -4.049 -9.699 -6.069 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -5.730 -9.595 -5.585 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -6.453 -9.841 -7.920 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -4.786 -9.847 -8.460 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -4.346 -11.909 -7.184 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -5.976 -11.885 -6.540 1.00 0.00 H new ATOM 0 HE ARG A 77 -6.197 -11.840 -9.369 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -4.992 -13.970 -6.819 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -5.354 -15.445 -7.721 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -6.683 -13.746 -10.511 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -6.306 -15.319 -9.799 1.00 0.00 H new ATOM 1231 N PHE A 78 -3.524 -6.984 -4.853 1.00 0.00 N ATOM 1232 CA PHE A 78 -3.158 -6.448 -3.540 1.00 0.00 C ATOM 1233 C PHE A 78 -3.610 -7.393 -2.428 1.00 0.00 C ATOM 1234 O PHE A 78 -4.783 -7.437 -2.060 1.00 0.00 O ATOM 1235 CB PHE A 78 -3.747 -5.045 -3.330 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.305 -4.381 -2.054 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -2.031 -3.847 -1.941 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -4.164 -4.288 -0.968 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -1.622 -3.232 -0.772 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -3.761 -3.674 0.203 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.487 -3.145 0.301 1.00 0.00 C ATOM 0 H PHE A 78 -2.724 -7.203 -5.447 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.072 -6.365 -3.503 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -3.465 -4.414 -4.173 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -4.835 -5.114 -3.334 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -1.349 -3.912 -2.776 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -5.160 -4.700 -1.039 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -0.626 -2.820 -0.698 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -4.440 -3.607 1.040 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.169 -2.665 1.215 1.00 0.00 H new ATOM 1251 N VAL A 79 -2.673 -8.168 -1.909 1.00 0.00 N ATOM 1252 CA VAL A 79 -2.974 -9.127 -0.858 1.00 0.00 C ATOM 1253 C VAL A 79 -2.895 -8.446 0.503 1.00 0.00 C ATOM 1254 O VAL A 79 -3.616 -8.797 1.438 1.00 0.00 O ATOM 1255 CB VAL A 79 -2.007 -10.329 -0.911 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -2.377 -11.385 0.118 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -1.988 -10.924 -2.308 1.00 0.00 C ATOM 0 H VAL A 79 -1.695 -8.152 -2.199 1.00 0.00 H new ATOM 0 HA VAL A 79 -3.986 -9.501 -1.013 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.007 -9.970 -0.668 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -1.676 -12.217 0.054 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -2.334 -10.951 1.117 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -3.387 -11.745 -0.077 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -1.302 -11.771 -2.333 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -2.990 -11.260 -2.574 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -1.658 -10.168 -3.021 1.00 0.00 H new ATOM 1267 N GLY A 80 -2.012 -7.465 0.604 1.00 0.00 N ATOM 1268 CA GLY A 80 -1.920 -6.680 1.810 1.00 0.00 C ATOM 1269 C GLY A 80 -0.508 -6.223 2.091 1.00 0.00 C ATOM 1270 O GLY A 80 0.458 -6.849 1.648 1.00 0.00 O ATOM 0 H GLY A 80 -1.357 -7.200 -0.132 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -2.571 -5.810 1.725 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -2.283 -7.269 2.652 1.00 0.00 H new ATOM 1274 N PHE A 81 -0.388 -5.119 2.811 1.00 0.00 N ATOM 1275 CA PHE A 81 0.908 -4.622 3.232 1.00 0.00 C ATOM 1276 C PHE A 81 1.291 -5.277 4.550 1.00 0.00 C ATOM 1277 O PHE A 81 0.505 -5.284 5.496 1.00 0.00 O ATOM 1278 CB PHE A 81 0.877 -3.097 3.376 1.00 0.00 C ATOM 1279 CG PHE A 81 2.204 -2.503 3.756 1.00 0.00 C ATOM 1280 CD1 PHE A 81 3.202 -2.351 2.809 1.00 0.00 C ATOM 1281 CD2 PHE A 81 2.451 -2.102 5.058 1.00 0.00 C ATOM 1282 CE1 PHE A 81 4.422 -1.804 3.154 1.00 0.00 C ATOM 1283 CE2 PHE A 81 3.669 -1.555 5.408 1.00 0.00 C ATOM 1284 CZ PHE A 81 4.655 -1.409 4.454 1.00 0.00 C ATOM 0 H PHE A 81 -1.177 -4.549 3.116 1.00 0.00 H new ATOM 0 HA PHE A 81 1.653 -4.872 2.477 1.00 0.00 H new ATOM 0 HB2 PHE A 81 0.548 -2.658 2.434 1.00 0.00 H new ATOM 0 HB3 PHE A 81 0.138 -2.826 4.130 1.00 0.00 H new ATOM 0 HD1 PHE A 81 3.025 -2.663 1.790 1.00 0.00 H new ATOM 0 HD2 PHE A 81 1.682 -2.218 5.808 1.00 0.00 H new ATOM 0 HE1 PHE A 81 5.193 -1.686 2.406 1.00 0.00 H new ATOM 0 HE2 PHE A 81 3.850 -1.242 6.426 1.00 0.00 H new ATOM 0 HZ PHE A 81 5.610 -0.985 4.726 1.00 0.00 H new ATOM 1294 N VAL A 82 2.487 -5.835 4.605 1.00 0.00 N ATOM 1295 CA VAL A 82 2.920 -6.574 5.774 1.00 0.00 C ATOM 1296 C VAL A 82 4.042 -5.842 6.496 1.00 0.00 C ATOM 1297 O VAL A 82 5.185 -5.803 6.020 1.00 0.00 O ATOM 1298 CB VAL A 82 3.394 -7.997 5.401 1.00 0.00 C ATOM 1299 CG1 VAL A 82 3.762 -8.790 6.648 1.00 0.00 C ATOM 1300 CG2 VAL A 82 2.327 -8.728 4.599 1.00 0.00 C ATOM 0 H VAL A 82 3.175 -5.790 3.853 1.00 0.00 H new ATOM 0 HA VAL A 82 2.059 -6.655 6.437 1.00 0.00 H new ATOM 0 HB VAL A 82 4.285 -7.904 4.781 1.00 0.00 H new ATOM 0 HG11 VAL A 82 4.093 -9.788 6.360 1.00 0.00 H new ATOM 0 HG12 VAL A 82 4.566 -8.281 7.179 1.00 0.00 H new ATOM 0 HG13 VAL A 82 2.891 -8.870 7.299 1.00 0.00 H new ATOM 0 HG21 VAL A 82 2.682 -9.727 4.347 1.00 0.00 H new ATOM 0 HG22 VAL A 82 1.415 -8.805 5.192 1.00 0.00 H new ATOM 0 HG23 VAL A 82 2.118 -8.176 3.683 1.00 0.00 H new ATOM 1310 N SER A 83 3.710 -5.257 7.636 1.00 0.00 N ATOM 1311 CA SER A 83 4.698 -4.638 8.502 1.00 0.00 C ATOM 1312 C SER A 83 5.447 -5.720 9.280 1.00 0.00 C ATOM 1313 O SER A 83 5.376 -5.795 10.511 1.00 0.00 O ATOM 1314 CB SER A 83 4.011 -3.653 9.449 1.00 0.00 C ATOM 1315 OG SER A 83 2.808 -4.205 9.964 1.00 0.00 O ATOM 0 H SER A 83 2.753 -5.198 7.985 1.00 0.00 H new ATOM 0 HA SER A 83 5.420 -4.085 7.901 1.00 0.00 H new ATOM 0 HB2 SER A 83 4.682 -3.403 10.270 1.00 0.00 H new ATOM 0 HB3 SER A 83 3.794 -2.725 8.921 1.00 0.00 H new ATOM 0 HG SER A 83 2.385 -3.560 10.569 1.00 0.00 H new