USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=13 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 5 GLN : amide:sc= 0.00365 K(o=-1.4,f=-2) USER MOD Set 1.2: A 73 TYR OH : rot 142:sc= -1.4 USER MOD Set 2.1: A 6 GLN : amide:sc= 0.458 K(o=0.51,f=-0.11) USER MOD Set 2.2: A 72 SER OG : rot 160:sc= 0.0535 USER MOD Set 3.1: A 8 GLN : amide:sc= 0.666 K(o=1.3,f=-0.21) USER MOD Set 3.2: A 70 THR OG1 : rot 180:sc= 0.591 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 175:sc= 0.286 USER MOD Single : A 13 ASN : amide:sc= -0.223 K(o=-0.22,f=-3.1!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= -0.0261 (180deg=-0.0261) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -123:sc= -1.71! USER MOD Single : A 43 LYS NZ :NH3+ 169:sc= -0.0443 (180deg=-0.275) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 51 LYS NZ :NH3+ -172:sc= -0.0313 (180deg=-0.145) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 59 GLN : amide:sc= 0.365 K(o=0.36,f=-6!) USER MOD Single : A 60 TYR OH : rot 180:sc=-0.00817 USER MOD Single : A 61 HIS : no HD1:sc=-0.000655 X(o=-0.00065,f=-0.0024) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -0.113 K(o=-0.11,f=-0.77) 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 130:sc= 0.0809 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 4.349 -12.535 -4.961 1.00 0.00 N ATOM 64 CA GLN A 5 5.545 -11.714 -4.897 1.00 0.00 C ATOM 65 C GLN A 5 5.507 -10.814 -3.672 1.00 0.00 C ATOM 66 O GLN A 5 4.575 -10.028 -3.500 1.00 0.00 O ATOM 67 CB GLN A 5 5.686 -10.873 -6.166 1.00 0.00 C ATOM 68 CG GLN A 5 5.839 -11.701 -7.432 1.00 0.00 C ATOM 69 CD GLN A 5 5.965 -10.846 -8.678 1.00 0.00 C ATOM 70 OE1 GLN A 5 6.474 -9.726 -8.632 1.00 0.00 O ATOM 71 NE2 GLN A 5 5.511 -11.373 -9.805 1.00 0.00 N ATOM 0 HA GLN A 5 6.410 -12.373 -4.819 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.811 -10.231 -6.265 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.551 -10.218 -6.063 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.720 -12.336 -7.342 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.979 -12.362 -7.535 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.096 -12.305 -9.801 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.577 -10.847 -10.677 1.00 0.00 H new ATOM 80 N GLN A 6 6.504 -10.952 -2.810 1.00 0.00 N ATOM 81 CA GLN A 6 6.627 -10.082 -1.653 1.00 0.00 C ATOM 82 C GLN A 6 7.740 -9.069 -1.869 1.00 0.00 C ATOM 83 O GLN A 6 8.921 -9.414 -1.884 1.00 0.00 O ATOM 84 CB GLN A 6 6.880 -10.888 -0.378 1.00 0.00 C ATOM 85 CG GLN A 6 5.668 -11.677 0.084 1.00 0.00 C ATOM 86 CD GLN A 6 5.869 -12.322 1.441 1.00 0.00 C ATOM 87 OE1 GLN A 6 6.982 -12.697 1.808 1.00 0.00 O ATOM 88 NE2 GLN A 6 4.795 -12.429 2.206 1.00 0.00 N ATOM 0 H GLN A 6 7.237 -11.657 -2.891 1.00 0.00 H new ATOM 0 HA GLN A 6 5.684 -9.549 -1.531 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.709 -11.575 -0.549 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.188 -10.209 0.417 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.803 -11.014 0.126 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.442 -12.450 -0.651 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.890 -12.106 1.863 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.872 -12.835 3.139 1.00 0.00 H new ATOM 97 N LYS A 7 7.349 -7.822 -2.052 1.00 0.00 N ATOM 98 CA LYS A 7 8.298 -6.742 -2.257 1.00 0.00 C ATOM 99 C LYS A 7 8.045 -5.651 -1.232 1.00 0.00 C ATOM 100 O LYS A 7 6.897 -5.318 -0.955 1.00 0.00 O ATOM 101 CB LYS A 7 8.154 -6.163 -3.668 1.00 0.00 C ATOM 102 CG LYS A 7 9.180 -5.089 -4.000 1.00 0.00 C ATOM 103 CD LYS A 7 8.781 -4.294 -5.236 1.00 0.00 C ATOM 104 CE LYS A 7 8.604 -5.187 -6.456 1.00 0.00 C ATOM 105 NZ LYS A 7 9.895 -5.735 -6.954 1.00 0.00 N ATOM 0 H LYS A 7 6.372 -7.529 -2.063 1.00 0.00 H new ATOM 0 HA LYS A 7 9.309 -7.132 -2.141 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.241 -6.972 -4.393 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.154 -5.743 -3.778 1.00 0.00 H new ATOM 0 HG2 LYS A 7 9.288 -4.413 -3.151 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.153 -5.553 -4.164 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.851 -3.761 -5.039 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.542 -3.542 -5.445 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.936 -6.011 -6.205 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.123 -4.618 -7.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.720 -6.336 -7.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.525 -4.952 -7.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.343 -6.301 -6.206 1.00 0.00 H new ATOM 119 N GLN A 8 9.101 -5.109 -0.656 1.00 0.00 N ATOM 120 CA GLN A 8 8.947 -4.026 0.295 1.00 0.00 C ATOM 121 C GLN A 8 8.811 -2.697 -0.433 1.00 0.00 C ATOM 122 O GLN A 8 9.574 -2.395 -1.355 1.00 0.00 O ATOM 123 CB GLN A 8 10.106 -3.997 1.290 1.00 0.00 C ATOM 124 CG GLN A 8 10.112 -5.203 2.215 1.00 0.00 C ATOM 125 CD GLN A 8 11.044 -5.042 3.395 1.00 0.00 C ATOM 126 OE1 GLN A 8 12.081 -4.385 3.306 1.00 0.00 O ATOM 127 NE2 GLN A 8 10.670 -5.636 4.515 1.00 0.00 N ATOM 0 H GLN A 8 10.064 -5.397 -0.827 1.00 0.00 H new ATOM 0 HA GLN A 8 8.033 -4.197 0.864 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.048 -3.958 0.744 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.046 -3.087 1.886 1.00 0.00 H new ATOM 0 HG2 GLN A 8 9.100 -5.378 2.580 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.403 -6.087 1.648 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.802 -6.171 4.543 1.00 0.00 H new ATOM 0 HE22 GLN A 8 11.249 -5.560 5.351 1.00 0.00 H new ATOM 136 N VAL A 9 7.817 -1.925 -0.029 1.00 0.00 N ATOM 137 CA VAL A 9 7.505 -0.669 -0.685 1.00 0.00 C ATOM 138 C VAL A 9 7.458 0.477 0.316 1.00 0.00 C ATOM 139 O VAL A 9 7.454 0.260 1.530 1.00 0.00 O ATOM 140 CB VAL A 9 6.151 -0.741 -1.430 1.00 0.00 C ATOM 141 CG1 VAL A 9 6.232 -1.700 -2.607 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.036 -1.156 -0.480 1.00 0.00 C ATOM 0 H VAL A 9 7.208 -2.150 0.758 1.00 0.00 H new ATOM 0 HA VAL A 9 8.300 -0.486 -1.408 1.00 0.00 H new ATOM 0 HB VAL A 9 5.923 0.253 -1.815 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.268 -1.734 -3.115 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.998 -1.358 -3.303 1.00 0.00 H new ATOM 0 HG13 VAL A 9 6.488 -2.697 -2.247 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.092 -1.201 -1.024 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.261 -2.137 -0.062 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.956 -0.428 0.327 1.00 0.00 H new ATOM 152 N VAL A 10 7.439 1.691 -0.205 1.00 0.00 N ATOM 153 CA VAL A 10 7.324 2.880 0.618 1.00 0.00 C ATOM 154 C VAL A 10 5.915 3.443 0.539 1.00 0.00 C ATOM 155 O VAL A 10 5.423 3.745 -0.551 1.00 0.00 O ATOM 156 CB VAL A 10 8.315 3.978 0.177 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.223 5.191 1.089 1.00 0.00 C ATOM 158 CG2 VAL A 10 9.734 3.442 0.146 1.00 0.00 C ATOM 0 H VAL A 10 7.503 1.879 -1.205 1.00 0.00 H new ATOM 0 HA VAL A 10 7.557 2.584 1.641 1.00 0.00 H new ATOM 0 HB VAL A 10 8.044 4.289 -0.832 1.00 0.00 H new ATOM 0 HG11 VAL A 10 8.931 5.950 0.757 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.212 5.597 1.053 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.460 4.896 2.111 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.415 4.233 -0.168 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.014 3.095 1.141 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.794 2.612 -0.558 1.00 0.00 H new ATOM 168 N VAL A 11 5.261 3.557 1.686 1.00 0.00 N ATOM 169 CA VAL A 11 3.974 4.228 1.757 1.00 0.00 C ATOM 170 C VAL A 11 4.187 5.729 1.596 1.00 0.00 C ATOM 171 O VAL A 11 4.546 6.423 2.548 1.00 0.00 O ATOM 172 CB VAL A 11 3.254 3.942 3.091 1.00 0.00 C ATOM 173 CG1 VAL A 11 1.840 4.507 3.075 1.00 0.00 C ATOM 174 CG2 VAL A 11 3.238 2.449 3.375 1.00 0.00 C ATOM 0 H VAL A 11 5.600 3.194 2.577 1.00 0.00 H new ATOM 0 HA VAL A 11 3.343 3.847 0.954 1.00 0.00 H new ATOM 0 HB VAL A 11 3.803 4.437 3.892 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.352 4.293 4.026 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.881 5.586 2.923 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.274 4.047 2.265 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.727 2.264 4.320 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.714 1.931 2.571 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.262 2.080 3.438 1.00 0.00 H new ATOM 184 N SER A 12 3.996 6.205 0.376 1.00 0.00 N ATOM 185 CA SER A 12 4.320 7.574 0.011 1.00 0.00 C ATOM 186 C SER A 12 3.338 8.568 0.625 1.00 0.00 C ATOM 187 O SER A 12 3.739 9.473 1.360 1.00 0.00 O ATOM 188 CB SER A 12 4.332 7.697 -1.519 1.00 0.00 C ATOM 189 OG SER A 12 4.753 8.979 -1.945 1.00 0.00 O ATOM 0 H SER A 12 3.611 5.652 -0.390 1.00 0.00 H new ATOM 0 HA SER A 12 5.307 7.816 0.406 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.995 6.940 -1.938 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.333 7.496 -1.907 1.00 0.00 H new ATOM 0 HG SER A 12 4.824 8.992 -2.922 1.00 0.00 H new ATOM 195 N ASN A 13 2.054 8.393 0.333 1.00 0.00 N ATOM 196 CA ASN A 13 1.034 9.327 0.795 1.00 0.00 C ATOM 197 C ASN A 13 -0.353 8.825 0.413 1.00 0.00 C ATOM 198 O ASN A 13 -0.484 7.951 -0.449 1.00 0.00 O ATOM 199 CB ASN A 13 1.274 10.716 0.181 1.00 0.00 C ATOM 200 CG ASN A 13 0.332 11.778 0.718 1.00 0.00 C ATOM 201 OD1 ASN A 13 -0.118 11.708 1.864 1.00 0.00 O ATOM 202 ND2 ASN A 13 0.018 12.763 -0.105 1.00 0.00 N ATOM 0 H ASN A 13 1.695 7.615 -0.220 1.00 0.00 H new ATOM 0 HA ASN A 13 1.095 9.402 1.881 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.303 11.020 0.376 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.160 10.652 -0.901 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.617 13.500 0.201 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.411 12.786 -1.046 1.00 0.00 H new ATOM 209 N LYS A 14 -1.374 9.365 1.064 1.00 0.00 N ATOM 210 CA LYS A 14 -2.751 9.080 0.699 1.00 0.00 C ATOM 211 C LYS A 14 -3.169 10.014 -0.431 1.00 0.00 C ATOM 212 O LYS A 14 -2.908 11.218 -0.383 1.00 0.00 O ATOM 213 CB LYS A 14 -3.693 9.251 1.899 1.00 0.00 C ATOM 214 CG LYS A 14 -3.695 10.657 2.483 1.00 0.00 C ATOM 215 CD LYS A 14 -4.899 10.893 3.384 1.00 0.00 C ATOM 216 CE LYS A 14 -4.931 12.323 3.900 1.00 0.00 C ATOM 217 NZ LYS A 14 -6.189 12.628 4.629 1.00 0.00 N ATOM 0 H LYS A 14 -1.272 10.006 1.851 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.819 8.043 0.370 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.707 8.993 1.593 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.406 8.544 2.678 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.779 10.816 3.052 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.698 11.387 1.673 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.815 10.683 2.833 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.867 10.201 4.226 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.081 12.488 4.561 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.822 13.012 3.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.167 13.613 4.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.000 12.496 3.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.282 11.989 5.444 1.00 0.00 H new ATOM 231 N ARG A 15 -3.797 9.461 -1.447 1.00 0.00 N ATOM 232 CA ARG A 15 -4.192 10.235 -2.604 1.00 0.00 C ATOM 233 C ARG A 15 -5.637 9.940 -2.982 1.00 0.00 C ATOM 234 O ARG A 15 -6.158 8.843 -2.735 1.00 0.00 O ATOM 235 CB ARG A 15 -3.249 9.956 -3.784 1.00 0.00 C ATOM 236 CG ARG A 15 -1.831 10.460 -3.546 1.00 0.00 C ATOM 237 CD ARG A 15 -0.901 10.156 -4.712 1.00 0.00 C ATOM 238 NE ARG A 15 0.431 10.732 -4.501 1.00 0.00 N ATOM 239 CZ ARG A 15 1.548 10.304 -5.098 1.00 0.00 C ATOM 240 NH1 ARG A 15 1.507 9.306 -5.973 1.00 0.00 N ATOM 241 NH2 ARG A 15 2.710 10.882 -4.823 1.00 0.00 N ATOM 0 H ARG A 15 -4.046 8.473 -1.495 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.120 11.293 -2.352 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.220 8.883 -3.973 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.650 10.427 -4.681 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.855 11.536 -3.376 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.434 10.003 -2.640 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.816 9.077 -4.839 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.328 10.553 -5.633 1.00 0.00 H new ATOM 0 HE ARG A 15 0.511 11.515 -3.852 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.618 8.859 -6.195 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.365 8.987 -6.423 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.751 11.653 -4.156 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.562 10.556 -5.278 1.00 0.00 H new ATOM 255 N GLU A 16 -6.283 10.939 -3.554 1.00 0.00 N ATOM 256 CA GLU A 16 -7.666 10.828 -3.969 1.00 0.00 C ATOM 257 C GLU A 16 -7.747 10.798 -5.490 1.00 0.00 C ATOM 258 O GLU A 16 -7.311 11.736 -6.158 1.00 0.00 O ATOM 259 CB GLU A 16 -8.463 12.015 -3.419 1.00 0.00 C ATOM 260 CG GLU A 16 -9.956 11.946 -3.692 1.00 0.00 C ATOM 261 CD GLU A 16 -10.679 13.196 -3.235 1.00 0.00 C ATOM 262 OE1 GLU A 16 -11.021 13.287 -2.038 1.00 0.00 O ATOM 263 OE2 GLU A 16 -10.898 14.103 -4.069 1.00 0.00 O ATOM 0 H GLU A 16 -5.863 11.849 -3.743 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.090 9.904 -3.577 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.305 12.076 -2.342 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.068 12.934 -3.852 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.122 11.802 -4.760 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.377 11.078 -3.184 1.00 0.00 H new ATOM 270 N LYS A 17 -8.291 9.722 -6.032 1.00 0.00 N ATOM 271 CA LYS A 17 -8.444 9.600 -7.473 1.00 0.00 C ATOM 272 C LYS A 17 -9.784 10.166 -7.918 1.00 0.00 C ATOM 273 O LYS A 17 -10.748 10.156 -7.151 1.00 0.00 O ATOM 274 CB LYS A 17 -8.331 8.138 -7.908 1.00 0.00 C ATOM 275 CG LYS A 17 -6.917 7.588 -7.836 1.00 0.00 C ATOM 276 CD LYS A 17 -6.830 6.196 -8.438 1.00 0.00 C ATOM 277 CE LYS A 17 -5.388 5.739 -8.559 1.00 0.00 C ATOM 278 NZ LYS A 17 -5.275 4.400 -9.196 1.00 0.00 N ATOM 0 H LYS A 17 -8.633 8.923 -5.499 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.644 10.170 -7.945 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.981 7.530 -7.279 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.697 8.043 -8.930 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.238 8.257 -8.364 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.590 7.557 -6.797 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.386 5.493 -7.817 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.299 6.193 -9.422 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.826 6.467 -9.144 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.934 5.708 -7.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.273 4.128 -9.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.789 3.699 -8.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.684 4.435 -10.152 1.00 0.00 H new ATOM 580 N ARG A 37 -13.069 6.298 -0.326 1.00 0.00 N ATOM 581 CA ARG A 37 -11.935 5.439 -0.615 1.00 0.00 C ATOM 582 C ARG A 37 -10.648 6.247 -0.587 1.00 0.00 C ATOM 583 O ARG A 37 -10.380 7.026 -1.499 1.00 0.00 O ATOM 584 CB ARG A 37 -12.092 4.776 -1.986 1.00 0.00 C ATOM 585 CG ARG A 37 -13.455 4.142 -2.215 1.00 0.00 C ATOM 586 CD ARG A 37 -13.532 3.472 -3.577 1.00 0.00 C ATOM 587 NE ARG A 37 -12.995 4.320 -4.641 1.00 0.00 N ATOM 588 CZ ARG A 37 -13.716 4.795 -5.655 1.00 0.00 C ATOM 589 NH1 ARG A 37 -15.015 4.527 -5.740 1.00 0.00 N ATOM 590 NH2 ARG A 37 -13.133 5.543 -6.583 1.00 0.00 N ATOM 0 HA ARG A 37 -11.893 4.662 0.148 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.915 5.522 -2.761 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.324 4.011 -2.098 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.652 3.407 -1.434 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.230 4.904 -2.138 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.980 2.533 -3.550 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -14.570 3.225 -3.800 1.00 0.00 H new ATOM 0 HE ARG A 37 -12.005 4.563 -4.604 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.465 3.954 -5.026 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -15.562 4.894 -6.519 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -12.137 5.752 -6.518 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -13.681 5.909 -7.361 1.00 0.00 H new ATOM 604 N TYR A 38 -9.874 6.084 0.471 1.00 0.00 N ATOM 605 CA TYR A 38 -8.577 6.726 0.560 1.00 0.00 C ATOM 606 C TYR A 38 -7.533 5.794 -0.018 1.00 0.00 C ATOM 607 O TYR A 38 -7.242 4.753 0.555 1.00 0.00 O ATOM 608 CB TYR A 38 -8.223 7.054 2.013 1.00 0.00 C ATOM 609 CG TYR A 38 -9.213 7.963 2.703 1.00 0.00 C ATOM 610 CD1 TYR A 38 -9.319 9.301 2.348 1.00 0.00 C ATOM 611 CD2 TYR A 38 -10.034 7.485 3.718 1.00 0.00 C ATOM 612 CE1 TYR A 38 -10.211 10.138 2.989 1.00 0.00 C ATOM 613 CE2 TYR A 38 -10.931 8.315 4.362 1.00 0.00 C ATOM 614 CZ TYR A 38 -11.016 9.641 3.992 1.00 0.00 C ATOM 615 OH TYR A 38 -11.901 10.476 4.636 1.00 0.00 O ATOM 0 H TYR A 38 -10.122 5.513 1.279 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.606 7.661 -0.000 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.148 6.123 2.576 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -7.239 7.522 2.038 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.695 9.693 1.559 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -9.969 6.447 4.008 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.278 11.178 2.706 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -11.561 7.928 5.149 1.00 0.00 H new ATOM 0 HH TYR A 38 -12.393 9.970 5.315 1.00 0.00 H new ATOM 625 N GLU A 39 -6.963 6.151 -1.142 1.00 0.00 N ATOM 626 CA GLU A 39 -6.043 5.255 -1.798 1.00 0.00 C ATOM 627 C GLU A 39 -4.626 5.729 -1.550 1.00 0.00 C ATOM 628 O GLU A 39 -4.373 6.924 -1.457 1.00 0.00 O ATOM 629 CB GLU A 39 -6.361 5.151 -3.291 1.00 0.00 C ATOM 630 CG GLU A 39 -7.724 4.525 -3.563 1.00 0.00 C ATOM 631 CD GLU A 39 -8.001 4.281 -5.035 1.00 0.00 C ATOM 632 OE1 GLU A 39 -7.074 3.860 -5.764 1.00 0.00 O ATOM 633 OE2 GLU A 39 -9.160 4.483 -5.464 1.00 0.00 O ATOM 0 H GLU A 39 -7.116 7.041 -1.616 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.147 4.252 -1.384 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -6.328 6.146 -3.735 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.589 4.558 -3.782 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.792 3.578 -3.028 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.500 5.176 -3.159 1.00 0.00 H new ATOM 640 N ALA A 40 -3.706 4.799 -1.415 1.00 0.00 N ATOM 641 CA ALA A 40 -2.368 5.140 -0.983 1.00 0.00 C ATOM 642 C ALA A 40 -1.347 4.788 -2.042 1.00 0.00 C ATOM 643 O ALA A 40 -1.521 3.838 -2.807 1.00 0.00 O ATOM 644 CB ALA A 40 -2.040 4.441 0.327 1.00 0.00 C ATOM 0 H ALA A 40 -3.858 3.807 -1.597 1.00 0.00 H new ATOM 0 HA ALA A 40 -2.328 6.218 -0.824 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.030 4.708 0.639 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.750 4.752 1.093 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.104 3.362 0.189 1.00 0.00 H new ATOM 650 N SER A 41 -0.288 5.572 -2.078 1.00 0.00 N ATOM 651 CA SER A 41 0.751 5.405 -3.066 1.00 0.00 C ATOM 652 C SER A 41 1.876 4.546 -2.499 1.00 0.00 C ATOM 653 O SER A 41 2.565 4.945 -1.562 1.00 0.00 O ATOM 654 CB SER A 41 1.283 6.778 -3.477 1.00 0.00 C ATOM 655 OG SER A 41 2.111 6.689 -4.616 1.00 0.00 O ATOM 0 H SER A 41 -0.127 6.339 -1.425 1.00 0.00 H new ATOM 0 HA SER A 41 0.343 4.903 -3.943 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.447 7.447 -3.684 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.844 7.215 -2.651 1.00 0.00 H new ATOM 0 HG SER A 41 2.992 7.066 -4.410 1.00 0.00 H new ATOM 661 N PHE A 42 2.028 3.354 -3.056 1.00 0.00 N ATOM 662 CA PHE A 42 3.076 2.439 -2.636 1.00 0.00 C ATOM 663 C PHE A 42 4.173 2.388 -3.688 1.00 0.00 C ATOM 664 O PHE A 42 3.977 1.849 -4.781 1.00 0.00 O ATOM 665 CB PHE A 42 2.505 1.037 -2.402 1.00 0.00 C ATOM 666 CG PHE A 42 1.510 0.963 -1.277 1.00 0.00 C ATOM 667 CD1 PHE A 42 0.166 1.212 -1.503 1.00 0.00 C ATOM 668 CD2 PHE A 42 1.920 0.639 0.005 1.00 0.00 C ATOM 669 CE1 PHE A 42 -0.750 1.140 -0.471 1.00 0.00 C ATOM 670 CE2 PHE A 42 1.009 0.566 1.041 1.00 0.00 C ATOM 671 CZ PHE A 42 -0.327 0.816 0.803 1.00 0.00 C ATOM 0 H PHE A 42 1.434 2.997 -3.805 1.00 0.00 H new ATOM 0 HA PHE A 42 3.498 2.800 -1.698 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.028 0.692 -3.319 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.326 0.351 -2.193 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.170 1.465 -2.498 1.00 0.00 H new ATOM 0 HD2 PHE A 42 2.964 0.441 0.197 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.795 1.337 -0.660 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.342 0.313 2.037 1.00 0.00 H new ATOM 0 HZ PHE A 42 -1.041 0.758 1.612 1.00 0.00 H new ATOM 681 N LYS A 43 5.317 2.968 -3.369 1.00 0.00 N ATOM 682 CA LYS A 43 6.437 2.996 -4.295 1.00 0.00 C ATOM 683 C LYS A 43 7.407 1.851 -4.021 1.00 0.00 C ATOM 684 O LYS A 43 7.893 1.695 -2.901 1.00 0.00 O ATOM 685 CB LYS A 43 7.187 4.326 -4.201 1.00 0.00 C ATOM 686 CG LYS A 43 8.475 4.334 -5.008 1.00 0.00 C ATOM 687 CD LYS A 43 9.260 5.618 -4.827 1.00 0.00 C ATOM 688 CE LYS A 43 10.611 5.527 -5.516 1.00 0.00 C ATOM 689 NZ LYS A 43 10.478 5.196 -6.961 1.00 0.00 N ATOM 0 H LYS A 43 5.495 3.426 -2.475 1.00 0.00 H new ATOM 0 HA LYS A 43 6.030 2.882 -5.300 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.539 5.129 -4.552 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.417 4.535 -3.156 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.093 3.488 -4.709 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.240 4.200 -6.064 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.694 6.456 -5.235 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.401 5.816 -3.765 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.138 6.475 -5.408 1.00 0.00 H new ATOM 0 HE3 LYS A 43 11.218 4.767 -5.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.396 5.325 -7.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 10.172 4.207 -7.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 9.773 5.824 -7.397 1.00 0.00 H new ATOM 703 N PRO A 44 7.689 1.030 -5.041 1.00 0.00 N ATOM 704 CA PRO A 44 8.718 -0.009 -4.960 1.00 0.00 C ATOM 705 C PRO A 44 10.110 0.596 -4.795 1.00 0.00 C ATOM 706 O PRO A 44 10.465 1.554 -5.484 1.00 0.00 O ATOM 707 CB PRO A 44 8.608 -0.743 -6.304 1.00 0.00 C ATOM 708 CG PRO A 44 7.279 -0.353 -6.855 1.00 0.00 C ATOM 709 CD PRO A 44 7.019 1.034 -6.346 1.00 0.00 C ATOM 0 HA PRO A 44 8.574 -0.664 -4.101 1.00 0.00 H new ATOM 0 HB2 PRO A 44 9.414 -0.453 -6.978 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.677 -1.823 -6.170 1.00 0.00 H new ATOM 0 HG2 PRO A 44 7.285 -0.375 -7.945 1.00 0.00 H new ATOM 0 HG3 PRO A 44 6.501 -1.043 -6.527 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.432 1.793 -7.011 1.00 0.00 H new ATOM 0 HD3 PRO A 44 5.952 1.238 -6.253 1.00 0.00 H new ATOM 717 N LEU A 45 10.887 0.036 -3.878 1.00 0.00 N ATOM 718 CA LEU A 45 12.218 0.547 -3.566 1.00 0.00 C ATOM 719 C LEU A 45 13.163 0.440 -4.760 1.00 0.00 C ATOM 720 O LEU A 45 13.682 1.444 -5.255 1.00 0.00 O ATOM 721 CB LEU A 45 12.800 -0.224 -2.382 1.00 0.00 C ATOM 722 CG LEU A 45 12.077 -0.015 -1.053 1.00 0.00 C ATOM 723 CD1 LEU A 45 12.444 -1.117 -0.073 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.426 1.346 -0.473 1.00 0.00 C ATOM 0 H LEU A 45 10.616 -0.781 -3.331 1.00 0.00 H new ATOM 0 HA LEU A 45 12.118 1.603 -3.314 1.00 0.00 H new ATOM 0 HB2 LEU A 45 12.789 -1.288 -2.620 1.00 0.00 H new ATOM 0 HB3 LEU A 45 13.844 0.064 -2.259 1.00 0.00 H new ATOM 0 HG LEU A 45 11.002 -0.053 -1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 45 11.921 -0.955 0.870 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.155 -2.083 -0.487 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.520 -1.105 0.102 1.00 0.00 H new ATOM 0 HD21 LEU A 45 11.904 1.483 0.474 1.00 0.00 H new ATOM 0 HD22 LEU A 45 13.502 1.406 -0.307 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.123 2.127 -1.170 1.00 0.00 H new ATOM 736 N ASN A 46 13.378 -0.778 -5.230 1.00 0.00 N ATOM 737 CA ASN A 46 14.348 -1.021 -6.285 1.00 0.00 C ATOM 738 C ASN A 46 13.672 -1.139 -7.645 1.00 0.00 C ATOM 739 O ASN A 46 13.283 -2.230 -8.059 1.00 0.00 O ATOM 740 CB ASN A 46 15.158 -2.287 -5.979 1.00 0.00 C ATOM 741 CG ASN A 46 16.197 -2.590 -7.043 1.00 0.00 C ATOM 742 OD1 ASN A 46 16.708 -1.686 -7.702 1.00 0.00 O ATOM 743 ND2 ASN A 46 16.520 -3.860 -7.213 1.00 0.00 N ATOM 0 H ASN A 46 12.895 -1.613 -4.898 1.00 0.00 H new ATOM 0 HA ASN A 46 15.025 -0.167 -6.323 1.00 0.00 H new ATOM 0 HB2 ASN A 46 15.654 -2.172 -5.015 1.00 0.00 H new ATOM 0 HB3 ASN A 46 14.479 -3.135 -5.889 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.216 -4.120 -7.911 1.00 0.00 H new ATOM 0 HD22 ASN A 46 16.073 -4.580 -6.646 1.00 0.00 H new ATOM 750 N GLY A 47 13.515 -0.004 -8.318 1.00 0.00 N ATOM 751 CA GLY A 47 12.966 0.002 -9.661 1.00 0.00 C ATOM 752 C GLY A 47 11.465 -0.216 -9.692 1.00 0.00 C ATOM 753 O GLY A 47 10.993 -1.354 -9.676 1.00 0.00 O ATOM 0 H GLY A 47 13.760 0.917 -7.954 1.00 0.00 H new ATOM 0 HA2 GLY A 47 13.199 0.954 -10.138 1.00 0.00 H new ATOM 0 HA3 GLY A 47 13.452 -0.776 -10.249 1.00 0.00 H new ATOM 757 N GLY A 48 10.707 0.867 -9.750 1.00 0.00 N ATOM 758 CA GLY A 48 9.268 0.744 -9.810 1.00 0.00 C ATOM 759 C GLY A 48 8.554 2.061 -9.610 1.00 0.00 C ATOM 760 O GLY A 48 8.992 2.904 -8.821 1.00 0.00 O ATOM 0 H GLY A 48 11.060 1.824 -9.757 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.985 0.326 -10.776 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.937 0.038 -9.048 1.00 0.00 H new ATOM 764 N LEU A 49 7.458 2.235 -10.332 1.00 0.00 N ATOM 765 CA LEU A 49 6.618 3.412 -10.187 1.00 0.00 C ATOM 766 C LEU A 49 5.567 3.162 -9.109 1.00 0.00 C ATOM 767 O LEU A 49 5.217 2.012 -8.837 1.00 0.00 O ATOM 768 CB LEU A 49 5.946 3.749 -11.525 1.00 0.00 C ATOM 769 CG LEU A 49 5.119 5.039 -11.540 1.00 0.00 C ATOM 770 CD1 LEU A 49 5.997 6.247 -11.248 1.00 0.00 C ATOM 771 CD2 LEU A 49 4.414 5.202 -12.878 1.00 0.00 C ATOM 0 H LEU A 49 7.128 1.569 -11.030 1.00 0.00 H new ATOM 0 HA LEU A 49 7.235 4.260 -9.889 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.718 3.824 -12.291 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.298 2.919 -11.806 1.00 0.00 H new ATOM 0 HG LEU A 49 4.364 4.971 -10.757 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.389 7.151 -11.264 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.455 6.135 -10.265 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.777 6.321 -12.005 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.831 6.123 -12.872 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.155 5.246 -13.676 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.750 4.354 -13.045 1.00 0.00 H new ATOM 783 N GLU A 50 5.082 4.234 -8.503 1.00 0.00 N ATOM 784 CA GLU A 50 4.117 4.145 -7.412 1.00 0.00 C ATOM 785 C GLU A 50 2.840 3.423 -7.844 1.00 0.00 C ATOM 786 O GLU A 50 2.242 3.760 -8.866 1.00 0.00 O ATOM 787 CB GLU A 50 3.755 5.544 -6.920 1.00 0.00 C ATOM 788 CG GLU A 50 4.947 6.382 -6.490 1.00 0.00 C ATOM 789 CD GLU A 50 4.529 7.743 -5.971 1.00 0.00 C ATOM 790 OE1 GLU A 50 4.142 8.605 -6.788 1.00 0.00 O ATOM 791 OE2 GLU A 50 4.571 7.958 -4.740 1.00 0.00 O ATOM 0 H GLU A 50 5.343 5.188 -8.750 1.00 0.00 H new ATOM 0 HA GLU A 50 4.583 3.572 -6.610 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.223 6.069 -7.713 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.066 5.454 -6.080 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.501 5.853 -5.714 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.624 6.509 -7.335 1.00 0.00 H new ATOM 798 N LYS A 51 2.433 2.431 -7.064 1.00 0.00 N ATOM 799 CA LYS A 51 1.159 1.761 -7.283 1.00 0.00 C ATOM 800 C LYS A 51 0.141 2.277 -6.278 1.00 0.00 C ATOM 801 O LYS A 51 0.482 2.553 -5.129 1.00 0.00 O ATOM 802 CB LYS A 51 1.292 0.240 -7.158 1.00 0.00 C ATOM 803 CG LYS A 51 2.195 -0.394 -8.204 1.00 0.00 C ATOM 804 CD LYS A 51 2.047 -1.910 -8.212 1.00 0.00 C ATOM 805 CE LYS A 51 2.995 -2.574 -9.201 1.00 0.00 C ATOM 806 NZ LYS A 51 2.831 -2.052 -10.585 1.00 0.00 N ATOM 0 H LYS A 51 2.968 2.072 -6.273 1.00 0.00 H new ATOM 0 HA LYS A 51 0.827 1.981 -8.298 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.678 0.000 -6.167 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.301 -0.207 -7.230 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.950 0.003 -9.189 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.233 -0.128 -8.002 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.238 -2.298 -7.211 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.019 -2.172 -8.464 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.023 -2.416 -8.876 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.822 -3.650 -9.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.398 -2.626 -11.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.829 -2.102 -10.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.152 -1.063 -10.623 1.00 0.00 H new ATOM 820 N THR A 52 -1.102 2.417 -6.703 1.00 0.00 N ATOM 821 CA THR A 52 -2.130 2.976 -5.842 1.00 0.00 C ATOM 822 C THR A 52 -3.124 1.903 -5.403 1.00 0.00 C ATOM 823 O THR A 52 -3.804 1.299 -6.233 1.00 0.00 O ATOM 824 CB THR A 52 -2.882 4.108 -6.562 1.00 0.00 C ATOM 825 OG1 THR A 52 -1.951 4.914 -7.293 1.00 0.00 O ATOM 826 CG2 THR A 52 -3.629 4.979 -5.569 1.00 0.00 C ATOM 0 H THR A 52 -1.423 2.153 -7.634 1.00 0.00 H new ATOM 0 HA THR A 52 -1.636 3.378 -4.958 1.00 0.00 H new ATOM 0 HB THR A 52 -3.604 3.661 -7.245 1.00 0.00 H new ATOM 0 HG1 THR A 52 -2.432 5.634 -7.753 1.00 0.00 H new ATOM 0 HG21 THR A 52 -4.153 5.772 -6.103 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.351 4.371 -5.023 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.921 5.420 -4.867 1.00 0.00 H new ATOM 834 N PHE A 53 -3.200 1.666 -4.101 1.00 0.00 N ATOM 835 CA PHE A 53 -4.120 0.674 -3.557 1.00 0.00 C ATOM 836 C PHE A 53 -5.167 1.341 -2.672 1.00 0.00 C ATOM 837 O PHE A 53 -4.892 2.359 -2.037 1.00 0.00 O ATOM 838 CB PHE A 53 -3.360 -0.396 -2.768 1.00 0.00 C ATOM 839 CG PHE A 53 -2.465 -1.250 -3.624 1.00 0.00 C ATOM 840 CD1 PHE A 53 -2.994 -2.272 -4.396 1.00 0.00 C ATOM 841 CD2 PHE A 53 -1.096 -1.031 -3.660 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.176 -3.059 -5.184 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.274 -1.815 -4.447 1.00 0.00 C ATOM 844 CZ PHE A 53 -0.815 -2.831 -5.210 1.00 0.00 C ATOM 0 H PHE A 53 -2.636 2.147 -3.400 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.628 0.190 -4.391 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.759 0.089 -1.999 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.078 -1.036 -2.255 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.058 -2.456 -4.382 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.667 -0.238 -3.066 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.602 -3.853 -5.780 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.790 -1.633 -4.465 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.175 -3.446 -5.825 1.00 0.00 H new ATOM 854 N ARG A 54 -6.359 0.758 -2.636 1.00 0.00 N ATOM 855 CA ARG A 54 -7.492 1.342 -1.923 1.00 0.00 C ATOM 856 C ARG A 54 -7.437 1.017 -0.432 1.00 0.00 C ATOM 857 O ARG A 54 -7.247 -0.137 -0.051 1.00 0.00 O ATOM 858 CB ARG A 54 -8.802 0.816 -2.516 1.00 0.00 C ATOM 859 CG ARG A 54 -10.050 1.442 -1.914 1.00 0.00 C ATOM 860 CD ARG A 54 -11.309 0.739 -2.393 1.00 0.00 C ATOM 861 NE ARG A 54 -11.416 0.721 -3.852 1.00 0.00 N ATOM 862 CZ ARG A 54 -12.248 -0.071 -4.529 1.00 0.00 C ATOM 863 NH1 ARG A 54 -13.093 -0.867 -3.884 1.00 0.00 N ATOM 864 NH2 ARG A 54 -12.247 -0.047 -5.856 1.00 0.00 N ATOM 0 H ARG A 54 -6.569 -0.128 -3.097 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.442 2.425 -2.037 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.800 0.996 -3.591 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -8.845 -0.264 -2.374 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.995 1.393 -0.826 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.096 2.497 -2.183 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.316 -0.284 -2.018 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.183 1.238 -1.973 1.00 0.00 H new ATOM 0 HE ARG A 54 -10.818 1.353 -4.384 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -13.108 -0.875 -2.864 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.727 -1.470 -4.408 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -11.611 0.576 -6.354 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -12.882 -0.651 -6.377 1.00 0.00 H new ATOM 878 N LEU A 55 -7.611 2.037 0.401 1.00 0.00 N ATOM 879 CA LEU A 55 -7.604 1.870 1.848 1.00 0.00 C ATOM 880 C LEU A 55 -8.772 2.617 2.491 1.00 0.00 C ATOM 881 O LEU A 55 -9.168 3.689 2.039 1.00 0.00 O ATOM 882 CB LEU A 55 -6.283 2.390 2.428 1.00 0.00 C ATOM 883 CG LEU A 55 -5.042 1.560 2.088 1.00 0.00 C ATOM 884 CD1 LEU A 55 -3.793 2.215 2.654 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.182 0.142 2.622 1.00 0.00 C ATOM 0 H LEU A 55 -7.760 2.998 0.093 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.708 0.807 2.067 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.126 3.408 2.073 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.378 2.442 3.513 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.950 1.513 1.003 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -2.920 1.612 2.403 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -3.680 3.212 2.228 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -3.882 2.292 3.738 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.290 -0.431 2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.301 0.171 3.705 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.056 -0.331 2.174 1.00 0.00 H new ATOM 897 N GLN A 56 -9.353 2.025 3.519 1.00 0.00 N ATOM 898 CA GLN A 56 -10.361 2.706 4.318 1.00 0.00 C ATOM 899 C GLN A 56 -9.901 2.819 5.772 1.00 0.00 C ATOM 900 O GLN A 56 -8.738 2.560 6.061 1.00 0.00 O ATOM 901 CB GLN A 56 -11.710 2.004 4.191 1.00 0.00 C ATOM 902 CG GLN A 56 -12.403 2.323 2.879 1.00 0.00 C ATOM 903 CD GLN A 56 -13.809 1.773 2.798 1.00 0.00 C ATOM 904 OE1 GLN A 56 -14.114 0.716 3.351 1.00 0.00 O ATOM 905 NE2 GLN A 56 -14.683 2.506 2.132 1.00 0.00 N ATOM 0 H GLN A 56 -9.145 1.073 3.822 1.00 0.00 H new ATOM 0 HA GLN A 56 -10.491 3.720 3.940 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -11.565 0.927 4.271 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.352 2.302 5.020 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -12.435 3.404 2.746 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -11.814 1.918 2.056 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -14.387 3.376 1.689 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -15.654 2.202 2.061 1.00 0.00 H new ATOM 914 N ALA A 57 -10.818 3.191 6.670 1.00 0.00 N ATOM 915 CA ALA A 57 -10.482 3.564 8.052 1.00 0.00 C ATOM 916 C ALA A 57 -9.468 2.624 8.713 1.00 0.00 C ATOM 917 O ALA A 57 -8.290 2.965 8.828 1.00 0.00 O ATOM 918 CB ALA A 57 -11.748 3.647 8.892 1.00 0.00 C ATOM 0 H ALA A 57 -11.815 3.243 6.462 1.00 0.00 H new ATOM 0 HA ALA A 57 -10.002 4.541 8.000 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -11.489 3.924 9.914 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -12.416 4.398 8.471 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.247 2.678 8.894 1.00 0.00 H new ATOM 924 N GLN A 58 -9.912 1.443 9.131 1.00 0.00 N ATOM 925 CA GLN A 58 -9.042 0.530 9.874 1.00 0.00 C ATOM 926 C GLN A 58 -7.961 -0.068 8.982 1.00 0.00 C ATOM 927 O GLN A 58 -6.927 -0.519 9.469 1.00 0.00 O ATOM 928 CB GLN A 58 -9.848 -0.592 10.528 1.00 0.00 C ATOM 929 CG GLN A 58 -10.867 -0.102 11.542 1.00 0.00 C ATOM 930 CD GLN A 58 -11.407 -1.224 12.408 1.00 0.00 C ATOM 931 OE1 GLN A 58 -11.465 -2.379 11.986 1.00 0.00 O ATOM 932 NE2 GLN A 58 -11.802 -0.894 13.625 1.00 0.00 N ATOM 0 H GLN A 58 -10.858 1.096 8.972 1.00 0.00 H new ATOM 0 HA GLN A 58 -8.559 1.119 10.653 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -10.364 -1.157 9.751 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -9.162 -1.281 11.020 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -10.408 0.655 12.178 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -11.693 0.379 11.019 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -11.738 0.075 13.937 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -12.171 -1.608 14.253 1.00 0.00 H new ATOM 941 N GLN A 59 -8.203 -0.066 7.681 1.00 0.00 N ATOM 942 CA GLN A 59 -7.251 -0.615 6.724 1.00 0.00 C ATOM 943 C GLN A 59 -6.031 0.294 6.607 1.00 0.00 C ATOM 944 O GLN A 59 -4.894 -0.169 6.632 1.00 0.00 O ATOM 945 CB GLN A 59 -7.916 -0.784 5.360 1.00 0.00 C ATOM 946 CG GLN A 59 -9.165 -1.651 5.398 1.00 0.00 C ATOM 947 CD GLN A 59 -9.873 -1.713 4.061 1.00 0.00 C ATOM 948 OE1 GLN A 59 -9.817 -0.770 3.273 1.00 0.00 O ATOM 949 NE2 GLN A 59 -10.548 -2.819 3.800 1.00 0.00 N ATOM 0 H GLN A 59 -9.053 0.311 7.261 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.923 -1.592 7.079 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -8.177 0.199 4.968 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -7.199 -1.224 4.667 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -8.893 -2.660 5.708 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -9.851 -1.261 6.150 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -10.568 -3.577 4.482 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -11.049 -2.914 2.917 1.00 0.00 H new ATOM 958 N TYR A 60 -6.282 1.592 6.502 1.00 0.00 N ATOM 959 CA TYR A 60 -5.219 2.585 6.421 1.00 0.00 C ATOM 960 C TYR A 60 -4.593 2.802 7.796 1.00 0.00 C ATOM 961 O TYR A 60 -3.442 3.217 7.916 1.00 0.00 O ATOM 962 CB TYR A 60 -5.781 3.903 5.872 1.00 0.00 C ATOM 963 CG TYR A 60 -4.794 5.050 5.881 1.00 0.00 C ATOM 964 CD1 TYR A 60 -3.794 5.143 4.921 1.00 0.00 C ATOM 965 CD2 TYR A 60 -4.864 6.039 6.855 1.00 0.00 C ATOM 966 CE1 TYR A 60 -2.891 6.187 4.933 1.00 0.00 C ATOM 967 CE2 TYR A 60 -3.963 7.086 6.872 1.00 0.00 C ATOM 968 CZ TYR A 60 -2.980 7.155 5.910 1.00 0.00 C ATOM 969 OH TYR A 60 -2.081 8.196 5.927 1.00 0.00 O ATOM 0 H TYR A 60 -7.223 1.985 6.471 1.00 0.00 H new ATOM 0 HA TYR A 60 -4.444 2.224 5.745 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -6.123 3.741 4.850 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.654 4.185 6.460 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -3.722 4.387 4.153 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -5.635 5.988 7.610 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.119 6.245 4.180 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -4.029 7.847 7.636 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.283 8.791 6.679 1.00 0.00 H new ATOM 979 N HIS A 61 -5.361 2.500 8.830 1.00 0.00 N ATOM 980 CA HIS A 61 -4.910 2.674 10.204 1.00 0.00 C ATOM 981 C HIS A 61 -3.861 1.623 10.574 1.00 0.00 C ATOM 982 O HIS A 61 -3.125 1.780 11.551 1.00 0.00 O ATOM 983 CB HIS A 61 -6.113 2.585 11.149 1.00 0.00 C ATOM 984 CG HIS A 61 -5.797 2.899 12.579 1.00 0.00 C ATOM 985 ND1 HIS A 61 -5.512 1.931 13.514 1.00 0.00 N ATOM 986 CD2 HIS A 61 -5.732 4.082 13.233 1.00 0.00 C ATOM 987 CE1 HIS A 61 -5.287 2.504 14.681 1.00 0.00 C ATOM 988 NE2 HIS A 61 -5.414 3.808 14.538 1.00 0.00 N ATOM 0 H HIS A 61 -6.308 2.130 8.744 1.00 0.00 H new ATOM 0 HA HIS A 61 -4.445 3.655 10.300 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -6.886 3.271 10.801 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -6.530 1.580 11.093 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -5.899 5.060 12.806 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -5.040 1.991 15.599 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -5.295 4.500 15.278 1.00 0.00 H new ATOM 997 N ALA A 62 -3.783 0.564 9.776 1.00 0.00 N ATOM 998 CA ALA A 62 -2.878 -0.545 10.057 1.00 0.00 C ATOM 999 C ALA A 62 -1.447 -0.240 9.615 1.00 0.00 C ATOM 1000 O ALA A 62 -0.530 -1.020 9.878 1.00 0.00 O ATOM 1001 CB ALA A 62 -3.380 -1.812 9.384 1.00 0.00 C ATOM 0 H ALA A 62 -4.337 0.450 8.927 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.861 -0.692 11.137 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.697 -2.634 9.600 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.373 -2.056 9.762 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.431 -1.656 8.306 1.00 0.00 H new ATOM 1007 N LEU A 63 -1.254 0.888 8.945 1.00 0.00 N ATOM 1008 CA LEU A 63 0.071 1.282 8.487 1.00 0.00 C ATOM 1009 C LEU A 63 0.236 2.794 8.577 1.00 0.00 C ATOM 1010 O LEU A 63 -0.739 3.526 8.734 1.00 0.00 O ATOM 1011 CB LEU A 63 0.338 0.797 7.049 1.00 0.00 C ATOM 1012 CG LEU A 63 -0.518 1.427 5.938 1.00 0.00 C ATOM 1013 CD1 LEU A 63 0.072 1.105 4.575 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -1.953 0.931 5.998 1.00 0.00 C ATOM 0 H LEU A 63 -1.997 1.545 8.707 1.00 0.00 H new ATOM 0 HA LEU A 63 0.804 0.807 9.140 1.00 0.00 H new ATOM 0 HB2 LEU A 63 1.387 0.982 6.817 1.00 0.00 H new ATOM 0 HB3 LEU A 63 0.191 -0.283 7.021 1.00 0.00 H new ATOM 0 HG LEU A 63 -0.519 2.506 6.091 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.543 1.557 3.796 1.00 0.00 H new ATOM 0 HD12 LEU A 63 1.085 1.503 4.514 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.098 0.024 4.436 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -2.532 1.395 5.200 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -1.969 -0.152 5.876 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -2.389 1.194 6.962 1.00 0.00 H new ATOM 1026 N THR A 64 1.473 3.256 8.499 1.00 0.00 N ATOM 1027 CA THR A 64 1.758 4.677 8.586 1.00 0.00 C ATOM 1028 C THR A 64 2.517 5.147 7.346 1.00 0.00 C ATOM 1029 O THR A 64 3.325 4.405 6.789 1.00 0.00 O ATOM 1030 CB THR A 64 2.584 4.998 9.849 1.00 0.00 C ATOM 1031 OG1 THR A 64 1.955 4.419 11.002 1.00 0.00 O ATOM 1032 CG2 THR A 64 2.719 6.503 10.051 1.00 0.00 C ATOM 0 H THR A 64 2.296 2.666 8.375 1.00 0.00 H new ATOM 0 HA THR A 64 0.806 5.204 8.646 1.00 0.00 H new ATOM 0 HB THR A 64 3.580 4.575 9.717 1.00 0.00 H new ATOM 0 HG1 THR A 64 2.484 4.624 11.801 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.306 6.698 10.948 1.00 0.00 H new ATOM 0 HG22 THR A 64 3.219 6.943 9.188 1.00 0.00 H new ATOM 0 HG23 THR A 64 1.729 6.946 10.161 1.00 0.00 H new ATOM 1040 N VAL A 65 2.238 6.367 6.905 1.00 0.00 N ATOM 1041 CA VAL A 65 2.975 6.963 5.798 1.00 0.00 C ATOM 1042 C VAL A 65 4.451 7.101 6.155 1.00 0.00 C ATOM 1043 O VAL A 65 4.806 7.698 7.173 1.00 0.00 O ATOM 1044 CB VAL A 65 2.396 8.341 5.410 1.00 0.00 C ATOM 1045 CG1 VAL A 65 3.333 9.089 4.472 1.00 0.00 C ATOM 1046 CG2 VAL A 65 1.038 8.162 4.759 1.00 0.00 C ATOM 0 H VAL A 65 1.508 6.962 7.296 1.00 0.00 H new ATOM 0 HA VAL A 65 2.874 6.299 4.939 1.00 0.00 H new ATOM 0 HB VAL A 65 2.287 8.934 6.318 1.00 0.00 H new ATOM 0 HG11 VAL A 65 2.898 10.055 4.217 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.294 9.242 4.963 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.480 8.506 3.563 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.634 9.137 4.487 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.142 7.550 3.863 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.361 7.671 5.458 1.00 0.00 H new ATOM 1056 N GLY A 66 5.303 6.532 5.316 1.00 0.00 N ATOM 1057 CA GLY A 66 6.722 6.531 5.586 1.00 0.00 C ATOM 1058 C GLY A 66 7.193 5.202 6.135 1.00 0.00 C ATOM 1059 O GLY A 66 8.389 4.896 6.100 1.00 0.00 O ATOM 0 H GLY A 66 5.033 6.069 4.448 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.266 6.758 4.669 1.00 0.00 H new ATOM 0 HA3 GLY A 66 6.956 7.321 6.299 1.00 0.00 H new ATOM 1063 N ASP A 67 6.261 4.396 6.632 1.00 0.00 N ATOM 1064 CA ASP A 67 6.613 3.092 7.177 1.00 0.00 C ATOM 1065 C ASP A 67 6.835 2.105 6.045 1.00 0.00 C ATOM 1066 O ASP A 67 5.891 1.512 5.522 1.00 0.00 O ATOM 1067 CB ASP A 67 5.543 2.564 8.142 1.00 0.00 C ATOM 1068 CG ASP A 67 5.951 1.254 8.807 1.00 0.00 C ATOM 1069 OD1 ASP A 67 7.074 1.188 9.348 1.00 0.00 O ATOM 1070 OD2 ASP A 67 5.141 0.298 8.811 1.00 0.00 O ATOM 0 H ASP A 67 5.267 4.620 6.668 1.00 0.00 H new ATOM 0 HA ASP A 67 7.534 3.207 7.748 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.350 3.313 8.910 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.610 2.417 7.599 1.00 0.00 H new ATOM 1075 N GLN A 68 8.087 1.996 5.624 1.00 0.00 N ATOM 1076 CA GLN A 68 8.469 1.028 4.610 1.00 0.00 C ATOM 1077 C GLN A 68 8.201 -0.373 5.131 1.00 0.00 C ATOM 1078 O GLN A 68 8.555 -0.689 6.267 1.00 0.00 O ATOM 1079 CB GLN A 68 9.951 1.182 4.258 1.00 0.00 C ATOM 1080 CG GLN A 68 10.332 2.585 3.811 1.00 0.00 C ATOM 1081 CD GLN A 68 11.818 2.725 3.528 1.00 0.00 C ATOM 1082 OE1 GLN A 68 12.643 2.037 4.128 1.00 0.00 O ATOM 1083 NE2 GLN A 68 12.168 3.622 2.619 1.00 0.00 N ATOM 0 H GLN A 68 8.856 2.569 5.971 1.00 0.00 H new ATOM 0 HA GLN A 68 7.881 1.201 3.708 1.00 0.00 H new ATOM 0 HB2 GLN A 68 10.551 0.912 5.127 1.00 0.00 H new ATOM 0 HB3 GLN A 68 10.202 0.477 3.465 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.769 2.842 2.913 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.044 3.299 4.583 1.00 0.00 H new ATOM 0 HE21 GLN A 68 11.453 4.172 2.144 1.00 0.00 H new ATOM 0 HE22 GLN A 68 13.153 3.762 2.394 1.00 0.00 H new ATOM 1092 N GLY A 69 7.593 -1.213 4.312 1.00 0.00 N ATOM 1093 CA GLY A 69 7.212 -2.529 4.772 1.00 0.00 C ATOM 1094 C GLY A 69 6.956 -3.488 3.634 1.00 0.00 C ATOM 1095 O GLY A 69 7.014 -3.105 2.465 1.00 0.00 O ATOM 0 H GLY A 69 7.357 -1.009 3.341 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.000 -2.929 5.410 1.00 0.00 H new ATOM 0 HA3 GLY A 69 6.314 -2.450 5.385 1.00 0.00 H new ATOM 1099 N THR A 70 6.656 -4.727 3.978 1.00 0.00 N ATOM 1100 CA THR A 70 6.544 -5.794 2.997 1.00 0.00 C ATOM 1101 C THR A 70 5.152 -5.830 2.373 1.00 0.00 C ATOM 1102 O THR A 70 4.144 -5.764 3.073 1.00 0.00 O ATOM 1103 CB THR A 70 6.852 -7.156 3.648 1.00 0.00 C ATOM 1104 OG1 THR A 70 8.072 -7.067 4.404 1.00 0.00 O ATOM 1105 CG2 THR A 70 6.985 -8.250 2.598 1.00 0.00 C ATOM 0 H THR A 70 6.484 -5.022 4.939 1.00 0.00 H new ATOM 0 HA THR A 70 7.271 -5.595 2.209 1.00 0.00 H new ATOM 0 HB THR A 70 6.023 -7.412 4.308 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.264 -7.934 4.818 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.202 -9.199 3.087 1.00 0.00 H new ATOM 0 HG22 THR A 70 6.052 -8.334 2.040 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.796 -8.001 1.913 1.00 0.00 H new ATOM 1113 N LEU A 71 5.103 -5.938 1.056 1.00 0.00 N ATOM 1114 CA LEU A 71 3.841 -6.006 0.340 1.00 0.00 C ATOM 1115 C LEU A 71 3.717 -7.341 -0.381 1.00 0.00 C ATOM 1116 O LEU A 71 4.593 -7.724 -1.158 1.00 0.00 O ATOM 1117 CB LEU A 71 3.740 -4.849 -0.661 1.00 0.00 C ATOM 1118 CG LEU A 71 2.493 -4.850 -1.547 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.233 -4.743 -0.703 1.00 0.00 C ATOM 1120 CD2 LEU A 71 2.556 -3.714 -2.556 1.00 0.00 C ATOM 0 H LEU A 71 5.928 -5.981 0.458 1.00 0.00 H new ATOM 0 HA LEU A 71 3.024 -5.921 1.057 1.00 0.00 H new ATOM 0 HB2 LEU A 71 3.771 -3.910 -0.108 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.620 -4.870 -1.303 1.00 0.00 H new ATOM 0 HG LEU A 71 2.461 -5.794 -2.090 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.358 -4.745 -1.353 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.180 -5.591 -0.020 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.257 -3.816 -0.130 1.00 0.00 H new ATOM 0 HD21 LEU A 71 1.661 -3.730 -3.178 1.00 0.00 H new ATOM 0 HD22 LEU A 71 2.615 -2.762 -2.029 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.438 -3.835 -3.186 1.00 0.00 H new ATOM 1132 N SER A 72 2.636 -8.051 -0.099 1.00 0.00 N ATOM 1133 CA SER A 72 2.370 -9.333 -0.723 1.00 0.00 C ATOM 1134 C SER A 72 1.276 -9.174 -1.773 1.00 0.00 C ATOM 1135 O SER A 72 0.170 -8.712 -1.468 1.00 0.00 O ATOM 1136 CB SER A 72 1.942 -10.346 0.338 1.00 0.00 C ATOM 1137 OG SER A 72 2.890 -10.401 1.390 1.00 0.00 O ATOM 0 H SER A 72 1.922 -7.754 0.567 1.00 0.00 H new ATOM 0 HA SER A 72 3.276 -9.695 -1.208 1.00 0.00 H new ATOM 0 HB2 SER A 72 0.965 -10.072 0.736 1.00 0.00 H new ATOM 0 HB3 SER A 72 1.837 -11.332 -0.115 1.00 0.00 H new ATOM 0 HG SER A 72 2.472 -10.788 2.187 1.00 0.00 H new ATOM 1143 N TYR A 73 1.578 -9.548 -3.006 1.00 0.00 N ATOM 1144 CA TYR A 73 0.644 -9.342 -4.098 1.00 0.00 C ATOM 1145 C TYR A 73 0.808 -10.409 -5.169 1.00 0.00 C ATOM 1146 O TYR A 73 1.833 -11.093 -5.239 1.00 0.00 O ATOM 1147 CB TYR A 73 0.844 -7.948 -4.712 1.00 0.00 C ATOM 1148 CG TYR A 73 2.246 -7.703 -5.235 1.00 0.00 C ATOM 1149 CD1 TYR A 73 3.239 -7.201 -4.404 1.00 0.00 C ATOM 1150 CD2 TYR A 73 2.576 -7.984 -6.556 1.00 0.00 C ATOM 1151 CE1 TYR A 73 4.520 -6.986 -4.873 1.00 0.00 C ATOM 1152 CE2 TYR A 73 3.853 -7.769 -7.032 1.00 0.00 C ATOM 1153 CZ TYR A 73 4.822 -7.274 -6.185 1.00 0.00 C ATOM 1154 OH TYR A 73 6.100 -7.070 -6.651 1.00 0.00 O ATOM 0 H TYR A 73 2.456 -9.993 -3.273 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.366 -9.415 -3.695 1.00 0.00 H new ATOM 0 HB2 TYR A 73 0.134 -7.816 -5.528 1.00 0.00 H new ATOM 0 HB3 TYR A 73 0.610 -7.194 -3.961 1.00 0.00 H new ATOM 0 HD1 TYR A 73 3.006 -6.975 -3.374 1.00 0.00 H new ATOM 0 HD2 TYR A 73 1.821 -8.377 -7.220 1.00 0.00 H new ATOM 0 HE1 TYR A 73 5.281 -6.594 -4.214 1.00 0.00 H new ATOM 0 HE2 TYR A 73 4.092 -7.987 -8.062 1.00 0.00 H new ATOM 0 HH TYR A 73 6.340 -7.789 -7.272 1.00 0.00 H new ATOM 1164 N LYS A 74 -0.219 -10.551 -5.987 1.00 0.00 N ATOM 1165 CA LYS A 74 -0.173 -11.422 -7.144 1.00 0.00 C ATOM 1166 C LYS A 74 -0.501 -10.612 -8.384 1.00 0.00 C ATOM 1167 O LYS A 74 -1.655 -10.238 -8.604 1.00 0.00 O ATOM 1168 CB LYS A 74 -1.152 -12.592 -6.995 1.00 0.00 C ATOM 1169 CG LYS A 74 -0.738 -13.604 -5.941 1.00 0.00 C ATOM 1170 CD LYS A 74 -1.711 -14.770 -5.877 1.00 0.00 C ATOM 1171 CE LYS A 74 -1.215 -15.851 -4.930 1.00 0.00 C ATOM 1172 NZ LYS A 74 -2.168 -16.987 -4.828 1.00 0.00 N ATOM 0 H LYS A 74 -1.108 -10.065 -5.867 1.00 0.00 H new ATOM 0 HA LYS A 74 0.829 -11.842 -7.233 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -2.137 -12.200 -6.742 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -1.247 -13.099 -7.955 1.00 0.00 H new ATOM 0 HG2 LYS A 74 0.262 -13.975 -6.164 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -0.687 -13.117 -4.967 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -2.687 -14.414 -5.547 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -1.845 -15.190 -6.874 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -0.249 -16.219 -5.275 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -1.057 -15.421 -3.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -1.789 -17.700 -4.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -3.083 -16.642 -4.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -2.299 -17.415 -5.767 1.00 0.00 H new ATOM 1186 N GLY A 75 0.517 -10.307 -9.170 1.00 0.00 N ATOM 1187 CA GLY A 75 0.322 -9.469 -10.332 1.00 0.00 C ATOM 1188 C GLY A 75 0.176 -8.015 -9.944 1.00 0.00 C ATOM 1189 O GLY A 75 1.117 -7.405 -9.439 1.00 0.00 O ATOM 0 H GLY A 75 1.475 -10.625 -9.024 1.00 0.00 H new ATOM 0 HA2 GLY A 75 1.167 -9.583 -11.011 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -0.567 -9.794 -10.872 1.00 0.00 H new ATOM 1193 N THR A 76 -1.000 -7.458 -10.174 1.00 0.00 N ATOM 1194 CA THR A 76 -1.282 -6.085 -9.793 1.00 0.00 C ATOM 1195 C THR A 76 -2.334 -6.031 -8.690 1.00 0.00 C ATOM 1196 O THR A 76 -2.767 -4.952 -8.282 1.00 0.00 O ATOM 1197 CB THR A 76 -1.766 -5.261 -11.002 1.00 0.00 C ATOM 1198 OG1 THR A 76 -2.780 -5.987 -11.715 1.00 0.00 O ATOM 1199 CG2 THR A 76 -0.612 -4.938 -11.937 1.00 0.00 C ATOM 0 H THR A 76 -1.779 -7.938 -10.625 1.00 0.00 H new ATOM 0 HA THR A 76 -0.352 -5.654 -9.421 1.00 0.00 H new ATOM 0 HB THR A 76 -2.182 -4.324 -10.632 1.00 0.00 H new ATOM 0 HG1 THR A 76 -3.084 -5.457 -12.481 1.00 0.00 H new ATOM 0 HG21 THR A 76 -0.980 -4.356 -12.782 1.00 0.00 H new ATOM 0 HG22 THR A 76 0.141 -4.361 -11.400 1.00 0.00 H new ATOM 0 HG23 THR A 76 -0.168 -5.865 -12.301 1.00 0.00 H new ATOM 1207 N ARG A 77 -2.735 -7.199 -8.203 1.00 0.00 N ATOM 1208 CA ARG A 77 -3.798 -7.276 -7.215 1.00 0.00 C ATOM 1209 C ARG A 77 -3.238 -7.384 -5.799 1.00 0.00 C ATOM 1210 O ARG A 77 -2.334 -8.179 -5.530 1.00 0.00 O ATOM 1211 CB ARG A 77 -4.725 -8.457 -7.510 1.00 0.00 C ATOM 1212 CG ARG A 77 -5.920 -8.519 -6.574 1.00 0.00 C ATOM 1213 CD ARG A 77 -6.938 -9.555 -7.015 1.00 0.00 C ATOM 1214 NE ARG A 77 -8.122 -9.529 -6.160 1.00 0.00 N ATOM 1215 CZ ARG A 77 -9.348 -9.229 -6.585 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -9.568 -8.982 -7.872 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -10.353 -9.182 -5.722 1.00 0.00 N ATOM 0 H ARG A 77 -2.341 -8.100 -8.476 1.00 0.00 H new ATOM 0 HA ARG A 77 -4.374 -6.353 -7.279 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -5.079 -8.386 -8.539 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.159 -9.385 -7.431 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -5.578 -8.753 -5.566 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -6.396 -7.540 -6.530 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -7.228 -9.367 -8.049 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -6.487 -10.547 -6.986 1.00 0.00 H new ATOM 0 HE ARG A 77 -8.002 -9.755 -5.173 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -8.797 -9.022 -8.538 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -10.508 -8.753 -8.194 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -10.187 -9.375 -4.734 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -11.293 -8.952 -6.046 1.00 0.00 H new ATOM 1231 N PHE A 78 -3.796 -6.573 -4.907 1.00 0.00 N ATOM 1232 CA PHE A 78 -3.393 -6.538 -3.508 1.00 0.00 C ATOM 1233 C PHE A 78 -3.830 -7.813 -2.789 1.00 0.00 C ATOM 1234 O PHE A 78 -4.999 -8.203 -2.853 1.00 0.00 O ATOM 1235 CB PHE A 78 -4.025 -5.312 -2.837 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.545 -5.034 -1.440 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -4.191 -5.583 -0.343 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -2.456 -4.205 -1.223 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -3.759 -5.310 0.941 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -2.019 -3.931 0.058 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.671 -4.484 1.141 1.00 0.00 C ATOM 0 H PHE A 78 -4.544 -5.919 -5.136 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.307 -6.472 -3.449 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -3.826 -4.436 -3.454 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -5.106 -5.447 -2.813 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -5.041 -6.231 -0.494 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -1.942 -3.768 -2.066 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -4.272 -5.742 1.787 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -1.168 -3.284 0.212 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.331 -4.271 2.144 1.00 0.00 H new ATOM 1251 N VAL A 79 -2.887 -8.466 -2.122 1.00 0.00 N ATOM 1252 CA VAL A 79 -3.195 -9.652 -1.333 1.00 0.00 C ATOM 1253 C VAL A 79 -3.088 -9.340 0.157 1.00 0.00 C ATOM 1254 O VAL A 79 -3.997 -9.636 0.930 1.00 0.00 O ATOM 1255 CB VAL A 79 -2.258 -10.832 -1.684 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -2.578 -12.053 -0.832 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -2.362 -11.174 -3.163 1.00 0.00 C ATOM 0 H VAL A 79 -1.904 -8.195 -2.111 1.00 0.00 H new ATOM 0 HA VAL A 79 -4.217 -9.946 -1.573 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.234 -10.526 -1.469 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -1.906 -12.869 -1.098 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -2.449 -11.805 0.222 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -3.609 -12.360 -1.009 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -1.696 -12.006 -3.392 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -3.388 -11.455 -3.400 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -2.076 -10.307 -3.758 1.00 0.00 H new ATOM 1267 N GLY A 80 -1.975 -8.734 0.551 1.00 0.00 N ATOM 1268 CA GLY A 80 -1.782 -8.362 1.938 1.00 0.00 C ATOM 1269 C GLY A 80 -0.562 -7.487 2.126 1.00 0.00 C ATOM 1270 O GLY A 80 0.364 -7.524 1.319 1.00 0.00 O ATOM 0 H GLY A 80 -1.201 -8.493 -0.068 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -2.665 -7.835 2.298 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -1.679 -9.262 2.544 1.00 0.00 H new ATOM 1274 N PHE A 81 -0.556 -6.697 3.189 1.00 0.00 N ATOM 1275 CA PHE A 81 0.566 -5.818 3.476 1.00 0.00 C ATOM 1276 C PHE A 81 1.070 -6.062 4.892 1.00 0.00 C ATOM 1277 O PHE A 81 0.282 -6.145 5.832 1.00 0.00 O ATOM 1278 CB PHE A 81 0.158 -4.350 3.302 1.00 0.00 C ATOM 1279 CG PHE A 81 1.294 -3.376 3.468 1.00 0.00 C ATOM 1280 CD1 PHE A 81 2.200 -3.167 2.442 1.00 0.00 C ATOM 1281 CD2 PHE A 81 1.456 -2.671 4.652 1.00 0.00 C ATOM 1282 CE1 PHE A 81 3.245 -2.276 2.591 1.00 0.00 C ATOM 1283 CE2 PHE A 81 2.499 -1.778 4.805 1.00 0.00 C ATOM 1284 CZ PHE A 81 3.394 -1.580 3.774 1.00 0.00 C ATOM 0 H PHE A 81 -1.316 -6.647 3.867 1.00 0.00 H new ATOM 0 HA PHE A 81 1.369 -6.037 2.772 1.00 0.00 H new ATOM 0 HB2 PHE A 81 -0.277 -4.219 2.311 1.00 0.00 H new ATOM 0 HB3 PHE A 81 -0.621 -4.111 4.026 1.00 0.00 H new ATOM 0 HD1 PHE A 81 2.088 -3.707 1.514 1.00 0.00 H new ATOM 0 HD2 PHE A 81 0.759 -2.822 5.463 1.00 0.00 H new ATOM 0 HE1 PHE A 81 3.945 -2.124 1.783 1.00 0.00 H new ATOM 0 HE2 PHE A 81 2.614 -1.235 5.732 1.00 0.00 H new ATOM 0 HZ PHE A 81 4.210 -0.882 3.892 1.00 0.00 H new ATOM 1294 N VAL A 82 2.378 -6.187 5.032 1.00 0.00 N ATOM 1295 CA VAL A 82 2.992 -6.398 6.329 1.00 0.00 C ATOM 1296 C VAL A 82 3.754 -5.148 6.748 1.00 0.00 C ATOM 1297 O VAL A 82 4.897 -4.932 6.330 1.00 0.00 O ATOM 1298 CB VAL A 82 3.954 -7.607 6.321 1.00 0.00 C ATOM 1299 CG1 VAL A 82 4.507 -7.869 7.715 1.00 0.00 C ATOM 1300 CG2 VAL A 82 3.258 -8.848 5.778 1.00 0.00 C ATOM 0 H VAL A 82 3.039 -6.145 4.256 1.00 0.00 H new ATOM 0 HA VAL A 82 2.194 -6.608 7.041 1.00 0.00 H new ATOM 0 HB VAL A 82 4.790 -7.369 5.663 1.00 0.00 H new ATOM 0 HG11 VAL A 82 5.182 -8.725 7.684 1.00 0.00 H new ATOM 0 HG12 VAL A 82 5.051 -6.990 8.062 1.00 0.00 H new ATOM 0 HG13 VAL A 82 3.685 -8.080 8.399 1.00 0.00 H new ATOM 0 HG21 VAL A 82 3.954 -9.687 5.782 1.00 0.00 H new ATOM 0 HG22 VAL A 82 2.399 -9.087 6.405 1.00 0.00 H new ATOM 0 HG23 VAL A 82 2.922 -8.660 4.758 1.00 0.00 H new ATOM 1310 N SER A 83 3.102 -4.312 7.536 1.00 0.00 N ATOM 1311 CA SER A 83 3.708 -3.086 8.017 1.00 0.00 C ATOM 1312 C SER A 83 4.643 -3.374 9.183 1.00 0.00 C ATOM 1313 O SER A 83 4.474 -4.361 9.902 1.00 0.00 O ATOM 1314 CB SER A 83 2.614 -2.097 8.429 1.00 0.00 C ATOM 1315 OG SER A 83 1.585 -2.749 9.158 1.00 0.00 O ATOM 0 H SER A 83 2.146 -4.463 7.858 1.00 0.00 H new ATOM 0 HA SER A 83 4.299 -2.643 7.215 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.047 -1.303 9.037 1.00 0.00 H new ATOM 0 HB3 SER A 83 2.193 -1.625 7.541 1.00 0.00 H new ATOM 0 HG SER A 83 1.405 -2.254 9.984 1.00 0.00 H new