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 41 SER OG : rot 80:sc= 0.96 USER MOD Set 1.2: A 52 THR OG1 : rot 140:sc= 0.544 USER MOD Set 2.1: A 51 LYS NZ :NH3+ -161:sc= 0.425 (180deg=0) USER MOD Set 2.2: A 73 TYR OH : rot 130:sc= 0.395 USER MOD Set 3.1: A 7 LYS NZ :NH3+ -165:sc= 1.24 (180deg=-0.291) USER MOD Set 3.2: A 46 ASN : amide:sc= 1.06 K(o=2.3,f=-8.5!) USER MOD Set 4.1: A 6 GLN : amide:sc= 0.367 K(o=0.46,f=-0.17) USER MOD Set 4.2: A 72 SER OG : rot 160:sc= 0.0891 USER MOD Single : A 5 GLN : amide:sc= -0.422 X(o=-0.42,f=-0.24) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 12 SER OG : rot 168:sc= 0.827 USER MOD Single : A 13 ASN : amide:sc= -0.0452 K(o=-0.045,f=-2.8!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 59 GLN : amide:sc= 0.841 K(o=0.84,f=-5.8!) USER MOD Single : A 60 TYR OH : rot 180:sc= -0.801 USER MOD Single : A 61 HIS : no HD1:sc= 0 X(o=0,f=-0.00016) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 70 THR OG1 : 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 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 3.525 -11.390 -4.886 1.00 0.00 N ATOM 64 CA GLN A 5 4.765 -10.656 -4.814 1.00 0.00 C ATOM 65 C GLN A 5 4.861 -9.929 -3.487 1.00 0.00 C ATOM 66 O GLN A 5 4.091 -9.009 -3.207 1.00 0.00 O ATOM 67 CB GLN A 5 4.872 -9.667 -5.978 1.00 0.00 C ATOM 68 CG GLN A 5 6.237 -9.004 -6.097 1.00 0.00 C ATOM 69 CD GLN A 5 7.367 -10.014 -6.189 1.00 0.00 C ATOM 70 OE1 GLN A 5 7.707 -10.484 -7.272 1.00 0.00 O ATOM 71 NE2 GLN A 5 7.974 -10.333 -5.055 1.00 0.00 N ATOM 0 HA GLN A 5 5.594 -11.360 -4.888 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.650 -10.190 -6.908 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.112 -8.895 -5.857 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.252 -8.366 -6.980 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.400 -8.358 -5.234 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.662 -9.921 -4.176 1.00 0.00 H new ATOM 0 HE22 GLN A 5 8.754 -10.991 -5.061 1.00 0.00 H new ATOM 80 N GLN A 6 5.798 -10.373 -2.664 1.00 0.00 N ATOM 81 CA GLN A 6 6.091 -9.711 -1.411 1.00 0.00 C ATOM 82 C GLN A 6 7.398 -8.957 -1.535 1.00 0.00 C ATOM 83 O GLN A 6 8.436 -9.547 -1.833 1.00 0.00 O ATOM 84 CB GLN A 6 6.176 -10.714 -0.260 1.00 0.00 C ATOM 85 CG GLN A 6 4.857 -11.394 0.060 1.00 0.00 C ATOM 86 CD GLN A 6 4.933 -12.246 1.313 1.00 0.00 C ATOM 87 OE1 GLN A 6 5.981 -12.803 1.641 1.00 0.00 O ATOM 88 NE2 GLN A 6 3.826 -12.338 2.032 1.00 0.00 N ATOM 0 H GLN A 6 6.371 -11.197 -2.847 1.00 0.00 H new ATOM 0 HA GLN A 6 5.281 -9.015 -1.191 1.00 0.00 H new ATOM 0 HB2 GLN A 6 6.916 -11.475 -0.508 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.535 -10.200 0.632 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.083 -10.637 0.185 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.560 -12.018 -0.783 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.978 -11.861 1.726 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.821 -12.886 2.892 1.00 0.00 H new ATOM 97 N LYS A 7 7.345 -7.657 -1.338 1.00 0.00 N ATOM 98 CA LYS A 7 8.537 -6.840 -1.421 1.00 0.00 C ATOM 99 C LYS A 7 8.526 -5.788 -0.327 1.00 0.00 C ATOM 100 O LYS A 7 7.469 -5.464 0.217 1.00 0.00 O ATOM 101 CB LYS A 7 8.626 -6.158 -2.788 1.00 0.00 C ATOM 102 CG LYS A 7 10.032 -5.711 -3.137 1.00 0.00 C ATOM 103 CD LYS A 7 10.040 -4.618 -4.190 1.00 0.00 C ATOM 104 CE LYS A 7 11.458 -4.317 -4.648 1.00 0.00 C ATOM 105 NZ LYS A 7 12.386 -4.118 -3.503 1.00 0.00 N ATOM 0 H LYS A 7 6.491 -7.144 -1.120 1.00 0.00 H new ATOM 0 HA LYS A 7 9.406 -7.486 -1.292 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.268 -6.845 -3.555 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.962 -5.293 -2.800 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.531 -5.350 -2.237 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.604 -6.566 -3.498 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.435 -4.925 -5.043 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.585 -3.714 -3.785 1.00 0.00 H new ATOM 0 HE2 LYS A 7 11.820 -5.137 -5.269 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.455 -3.423 -5.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 13.263 -3.672 -3.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.936 -3.504 -2.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.609 -5.038 -3.073 1.00 0.00 H new ATOM 119 N GLN A 8 9.701 -5.275 0.003 1.00 0.00 N ATOM 120 CA GLN A 8 9.811 -4.170 0.937 1.00 0.00 C ATOM 121 C GLN A 8 9.701 -2.860 0.170 1.00 0.00 C ATOM 122 O GLN A 8 10.565 -2.532 -0.648 1.00 0.00 O ATOM 123 CB GLN A 8 11.134 -4.243 1.701 1.00 0.00 C ATOM 124 CG GLN A 8 11.334 -5.561 2.435 1.00 0.00 C ATOM 125 CD GLN A 8 12.650 -5.625 3.183 1.00 0.00 C ATOM 126 OE1 GLN A 8 13.632 -4.991 2.794 1.00 0.00 O ATOM 127 NE2 GLN A 8 12.684 -6.402 4.255 1.00 0.00 N ATOM 0 H GLN A 8 10.592 -5.608 -0.364 1.00 0.00 H new ATOM 0 HA GLN A 8 9.004 -4.228 1.667 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.958 -4.096 1.002 1.00 0.00 H new ATOM 0 HB3 GLN A 8 11.176 -3.425 2.420 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.514 -5.707 3.139 1.00 0.00 H new ATOM 0 HG3 GLN A 8 11.289 -6.381 1.718 1.00 0.00 H new ATOM 0 HE21 GLN A 8 11.848 -6.910 4.543 1.00 0.00 H new ATOM 0 HE22 GLN A 8 13.546 -6.492 4.792 1.00 0.00 H new ATOM 136 N VAL A 9 8.618 -2.137 0.406 1.00 0.00 N ATOM 137 CA VAL A 9 8.339 -0.915 -0.335 1.00 0.00 C ATOM 138 C VAL A 9 8.220 0.286 0.595 1.00 0.00 C ATOM 139 O VAL A 9 8.287 0.147 1.818 1.00 0.00 O ATOM 140 CB VAL A 9 7.040 -1.037 -1.164 1.00 0.00 C ATOM 141 CG1 VAL A 9 7.211 -2.055 -2.281 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.866 -1.413 -0.272 1.00 0.00 C ATOM 0 H VAL A 9 7.916 -2.375 1.106 1.00 0.00 H new ATOM 0 HA VAL A 9 9.181 -0.764 -1.010 1.00 0.00 H new ATOM 0 HB VAL A 9 6.830 -0.067 -1.614 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.286 -2.126 -2.853 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.021 -1.741 -2.939 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.449 -3.029 -1.853 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.962 -1.494 -0.875 1.00 0.00 H new ATOM 0 HG22 VAL A 9 6.067 -2.370 0.210 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.727 -0.645 0.489 1.00 0.00 H new ATOM 152 N VAL A 10 8.048 1.458 0.001 1.00 0.00 N ATOM 153 CA VAL A 10 7.887 2.692 0.756 1.00 0.00 C ATOM 154 C VAL A 10 6.486 3.254 0.548 1.00 0.00 C ATOM 155 O VAL A 10 6.022 3.368 -0.586 1.00 0.00 O ATOM 156 CB VAL A 10 8.914 3.763 0.323 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.799 5.009 1.189 1.00 0.00 C ATOM 158 CG2 VAL A 10 10.329 3.210 0.362 1.00 0.00 C ATOM 0 H VAL A 10 8.016 1.580 -1.011 1.00 0.00 H new ATOM 0 HA VAL A 10 8.049 2.452 1.807 1.00 0.00 H new ATOM 0 HB VAL A 10 8.689 4.043 -0.706 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.532 5.747 0.864 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.797 5.427 1.094 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.985 4.747 2.230 1.00 0.00 H new ATOM 0 HG21 VAL A 10 11.031 3.984 0.053 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.566 2.889 1.376 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.406 2.359 -0.315 1.00 0.00 H new ATOM 168 N VAL A 11 5.810 3.581 1.639 1.00 0.00 N ATOM 169 CA VAL A 11 4.522 4.255 1.558 1.00 0.00 C ATOM 170 C VAL A 11 4.749 5.756 1.414 1.00 0.00 C ATOM 171 O VAL A 11 5.002 6.452 2.399 1.00 0.00 O ATOM 172 CB VAL A 11 3.652 3.977 2.803 1.00 0.00 C ATOM 173 CG1 VAL A 11 2.270 4.593 2.645 1.00 0.00 C ATOM 174 CG2 VAL A 11 3.551 2.480 3.059 1.00 0.00 C ATOM 0 H VAL A 11 6.130 3.391 2.589 1.00 0.00 H new ATOM 0 HA VAL A 11 3.990 3.868 0.689 1.00 0.00 H new ATOM 0 HB VAL A 11 4.130 4.440 3.666 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.675 4.384 3.534 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.365 5.671 2.517 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.779 4.165 1.771 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.934 2.302 3.940 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.099 1.993 2.195 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.548 2.071 3.225 1.00 0.00 H new ATOM 184 N SER A 12 4.683 6.236 0.177 1.00 0.00 N ATOM 185 CA SER A 12 5.016 7.621 -0.137 1.00 0.00 C ATOM 186 C SER A 12 3.950 8.594 0.362 1.00 0.00 C ATOM 187 O SER A 12 4.244 9.507 1.135 1.00 0.00 O ATOM 188 CB SER A 12 5.182 7.787 -1.647 1.00 0.00 C ATOM 189 OG SER A 12 5.963 6.742 -2.201 1.00 0.00 O ATOM 0 H SER A 12 4.400 5.681 -0.631 1.00 0.00 H new ATOM 0 HA SER A 12 5.951 7.854 0.373 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.201 7.801 -2.123 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.653 8.747 -1.859 1.00 0.00 H new ATOM 0 HG SER A 12 5.898 6.768 -3.178 1.00 0.00 H new ATOM 195 N ASN A 13 2.717 8.400 -0.089 1.00 0.00 N ATOM 196 CA ASN A 13 1.636 9.334 0.200 1.00 0.00 C ATOM 197 C ASN A 13 0.286 8.666 -0.051 1.00 0.00 C ATOM 198 O ASN A 13 0.215 7.630 -0.718 1.00 0.00 O ATOM 199 CB ASN A 13 1.783 10.587 -0.680 1.00 0.00 C ATOM 200 CG ASN A 13 0.754 11.665 -0.378 1.00 0.00 C ATOM 201 OD1 ASN A 13 0.306 11.821 0.758 1.00 0.00 O ATOM 202 ND2 ASN A 13 0.370 12.416 -1.400 1.00 0.00 N ATOM 0 H ASN A 13 2.440 7.601 -0.659 1.00 0.00 H new ATOM 0 HA ASN A 13 1.689 9.630 1.248 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.782 11.001 -0.544 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.698 10.298 -1.727 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.320 13.154 -1.260 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.764 12.256 -2.327 1.00 0.00 H new ATOM 209 N LYS A 14 -0.773 9.255 0.484 1.00 0.00 N ATOM 210 CA LYS A 14 -2.121 8.736 0.298 1.00 0.00 C ATOM 211 C LYS A 14 -2.818 9.452 -0.853 1.00 0.00 C ATOM 212 O LYS A 14 -2.441 10.565 -1.225 1.00 0.00 O ATOM 213 CB LYS A 14 -2.948 8.913 1.574 1.00 0.00 C ATOM 214 CG LYS A 14 -3.052 10.360 2.029 1.00 0.00 C ATOM 215 CD LYS A 14 -4.175 10.553 3.033 1.00 0.00 C ATOM 216 CE LYS A 14 -4.220 11.982 3.538 1.00 0.00 C ATOM 217 NZ LYS A 14 -5.425 12.244 4.366 1.00 0.00 N ATOM 0 H LYS A 14 -0.724 10.099 1.055 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.040 7.674 0.066 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.951 8.520 1.406 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.502 8.320 2.372 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.107 10.670 2.476 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.222 11.002 1.165 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.128 10.298 2.570 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.037 9.872 3.873 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.325 12.187 4.126 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.208 12.666 2.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.415 13.232 4.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.280 12.074 3.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.425 11.609 5.190 1.00 0.00 H new ATOM 231 N ARG A 15 -3.830 8.807 -1.416 1.00 0.00 N ATOM 232 CA ARG A 15 -4.647 9.412 -2.465 1.00 0.00 C ATOM 233 C ARG A 15 -6.101 8.999 -2.282 1.00 0.00 C ATOM 234 O ARG A 15 -6.405 8.134 -1.462 1.00 0.00 O ATOM 235 CB ARG A 15 -4.188 8.973 -3.862 1.00 0.00 C ATOM 236 CG ARG A 15 -2.689 9.036 -4.092 1.00 0.00 C ATOM 237 CD ARG A 15 -2.350 8.786 -5.551 1.00 0.00 C ATOM 238 NE ARG A 15 -0.978 8.315 -5.724 1.00 0.00 N ATOM 239 CZ ARG A 15 0.048 9.094 -6.056 1.00 0.00 C ATOM 240 NH1 ARG A 15 -0.125 10.405 -6.200 1.00 0.00 N ATOM 241 NH2 ARG A 15 1.248 8.555 -6.227 1.00 0.00 N ATOM 0 H ARG A 15 -4.108 7.859 -1.164 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.539 10.494 -2.385 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.525 7.951 -4.034 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.681 9.600 -4.604 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.312 10.013 -3.790 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.190 8.295 -3.467 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.040 8.049 -5.962 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.491 9.706 -6.118 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.794 7.322 -5.581 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.047 10.817 -6.056 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.664 10.999 -6.455 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.378 7.551 -6.104 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.040 9.145 -6.482 1.00 0.00 H new ATOM 255 N GLU A 16 -6.989 9.629 -3.033 1.00 0.00 N ATOM 256 CA GLU A 16 -8.370 9.182 -3.126 1.00 0.00 C ATOM 257 C GLU A 16 -8.901 9.472 -4.522 1.00 0.00 C ATOM 258 O GLU A 16 -9.241 10.614 -4.842 1.00 0.00 O ATOM 259 CB GLU A 16 -9.272 9.854 -2.079 1.00 0.00 C ATOM 260 CG GLU A 16 -10.698 9.312 -2.104 1.00 0.00 C ATOM 261 CD GLU A 16 -11.653 10.050 -1.183 1.00 0.00 C ATOM 262 OE1 GLU A 16 -11.879 11.260 -1.394 1.00 0.00 O ATOM 263 OE2 GLU A 16 -12.207 9.411 -0.264 1.00 0.00 O ATOM 0 H GLU A 16 -6.777 10.456 -3.590 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.385 8.110 -2.929 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.847 9.703 -1.087 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.292 10.929 -2.257 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.079 9.365 -3.124 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.681 8.259 -1.825 1.00 0.00 H new ATOM 270 N LYS A 17 -8.910 8.462 -5.372 1.00 0.00 N ATOM 271 CA LYS A 17 -9.495 8.602 -6.694 1.00 0.00 C ATOM 272 C LYS A 17 -10.970 8.230 -6.661 1.00 0.00 C ATOM 273 O LYS A 17 -11.328 7.073 -6.426 1.00 0.00 O ATOM 274 CB LYS A 17 -8.754 7.737 -7.717 1.00 0.00 C ATOM 275 CG LYS A 17 -7.307 8.150 -7.922 1.00 0.00 C ATOM 276 CD LYS A 17 -7.199 9.570 -8.451 1.00 0.00 C ATOM 277 CE LYS A 17 -5.753 10.025 -8.527 1.00 0.00 C ATOM 278 NZ LYS A 17 -5.627 11.387 -9.107 1.00 0.00 N ATOM 0 H LYS A 17 -8.521 7.540 -5.173 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.400 9.645 -6.997 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.785 6.697 -7.392 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.277 7.788 -8.672 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.769 8.071 -6.978 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.828 7.464 -8.620 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.652 9.626 -9.441 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.761 10.244 -7.804 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.317 10.015 -7.528 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.182 9.320 -9.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.624 11.659 -9.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.019 11.392 -10.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.150 12.065 -8.517 1.00 0.00 H new ATOM 580 N ARG A 37 -12.616 6.729 1.249 1.00 0.00 N ATOM 581 CA ARG A 37 -11.665 5.942 0.484 1.00 0.00 C ATOM 582 C ARG A 37 -10.263 6.495 0.682 1.00 0.00 C ATOM 583 O ARG A 37 -10.049 7.701 0.613 1.00 0.00 O ATOM 584 CB ARG A 37 -12.029 5.963 -1.004 1.00 0.00 C ATOM 585 CG ARG A 37 -13.393 5.364 -1.316 1.00 0.00 C ATOM 586 CD ARG A 37 -13.758 5.559 -2.778 1.00 0.00 C ATOM 587 NE ARG A 37 -15.048 4.953 -3.116 1.00 0.00 N ATOM 588 CZ ARG A 37 -15.939 5.506 -3.940 1.00 0.00 C ATOM 589 NH1 ARG A 37 -15.716 6.714 -4.451 1.00 0.00 N ATOM 590 NH2 ARG A 37 -17.060 4.861 -4.240 1.00 0.00 N ATOM 0 HA ARG A 37 -11.699 4.911 0.836 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.006 6.993 -1.359 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.268 5.417 -1.562 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.389 4.300 -1.078 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.150 5.829 -0.684 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.790 6.625 -3.003 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.980 5.124 -3.405 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.279 4.053 -2.695 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.862 7.219 -4.213 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.399 7.135 -5.081 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.241 3.940 -3.840 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.740 5.286 -4.870 1.00 0.00 H new ATOM 604 N TYR A 38 -9.313 5.621 0.955 1.00 0.00 N ATOM 605 CA TYR A 38 -7.937 6.048 1.139 1.00 0.00 C ATOM 606 C TYR A 38 -6.995 5.100 0.429 1.00 0.00 C ATOM 607 O TYR A 38 -6.957 3.911 0.725 1.00 0.00 O ATOM 608 CB TYR A 38 -7.583 6.127 2.626 1.00 0.00 C ATOM 609 CG TYR A 38 -8.359 7.182 3.384 1.00 0.00 C ATOM 610 CD1 TYR A 38 -8.104 8.535 3.189 1.00 0.00 C ATOM 611 CD2 TYR A 38 -9.345 6.824 4.292 1.00 0.00 C ATOM 612 CE1 TYR A 38 -8.811 9.500 3.879 1.00 0.00 C ATOM 613 CE2 TYR A 38 -10.056 7.784 4.987 1.00 0.00 C ATOM 614 CZ TYR A 38 -9.785 9.120 4.776 1.00 0.00 C ATOM 615 OH TYR A 38 -10.489 10.080 5.473 1.00 0.00 O ATOM 0 H TYR A 38 -9.466 4.617 1.054 1.00 0.00 H new ATOM 0 HA TYR A 38 -7.830 7.044 0.708 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -7.765 5.155 3.085 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -6.517 6.332 2.726 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.341 8.836 2.487 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -9.560 5.779 4.458 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -8.601 10.547 3.716 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -10.820 7.490 5.692 1.00 0.00 H new ATOM 0 HH TYR A 38 -11.139 9.645 6.063 1.00 0.00 H new ATOM 625 N GLU A 39 -6.245 5.625 -0.517 1.00 0.00 N ATOM 626 CA GLU A 39 -5.299 4.827 -1.269 1.00 0.00 C ATOM 627 C GLU A 39 -3.887 5.093 -0.776 1.00 0.00 C ATOM 628 O GLU A 39 -3.586 6.189 -0.308 1.00 0.00 O ATOM 629 CB GLU A 39 -5.388 5.159 -2.757 1.00 0.00 C ATOM 630 CG GLU A 39 -6.784 5.031 -3.332 1.00 0.00 C ATOM 631 CD GLU A 39 -6.816 5.334 -4.811 1.00 0.00 C ATOM 632 OE1 GLU A 39 -6.637 4.398 -5.614 1.00 0.00 O ATOM 633 OE2 GLU A 39 -6.996 6.513 -5.172 1.00 0.00 O ATOM 0 H GLU A 39 -6.273 6.609 -0.785 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.542 3.774 -1.123 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.033 6.178 -2.914 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.717 4.499 -3.307 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.156 4.021 -3.161 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.456 5.711 -2.808 1.00 0.00 H new ATOM 640 N ALA A 40 -3.028 4.098 -0.886 1.00 0.00 N ATOM 641 CA ALA A 40 -1.646 4.244 -0.468 1.00 0.00 C ATOM 642 C ALA A 40 -0.712 4.045 -1.649 1.00 0.00 C ATOM 643 O ALA A 40 -0.911 3.142 -2.466 1.00 0.00 O ATOM 644 CB ALA A 40 -1.318 3.260 0.644 1.00 0.00 C ATOM 0 H ALA A 40 -3.262 3.179 -1.261 1.00 0.00 H new ATOM 0 HA ALA A 40 -1.506 5.254 -0.084 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.278 3.384 0.945 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.968 3.447 1.499 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.473 2.242 0.287 1.00 0.00 H new ATOM 650 N SER A 41 0.297 4.894 -1.743 1.00 0.00 N ATOM 651 CA SER A 41 1.269 4.802 -2.819 1.00 0.00 C ATOM 652 C SER A 41 2.471 3.989 -2.361 1.00 0.00 C ATOM 653 O SER A 41 3.194 4.397 -1.451 1.00 0.00 O ATOM 654 CB SER A 41 1.722 6.200 -3.240 1.00 0.00 C ATOM 655 OG SER A 41 0.612 7.063 -3.429 1.00 0.00 O ATOM 0 H SER A 41 0.465 5.656 -1.086 1.00 0.00 H new ATOM 0 HA SER A 41 0.804 4.308 -3.672 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.384 6.615 -2.480 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.298 6.136 -4.163 1.00 0.00 H new ATOM 0 HG SER A 41 0.300 7.389 -2.559 1.00 0.00 H new ATOM 661 N PHE A 42 2.672 2.837 -2.982 1.00 0.00 N ATOM 662 CA PHE A 42 3.785 1.974 -2.633 1.00 0.00 C ATOM 663 C PHE A 42 4.882 2.097 -3.682 1.00 0.00 C ATOM 664 O PHE A 42 4.707 1.714 -4.841 1.00 0.00 O ATOM 665 CB PHE A 42 3.319 0.520 -2.519 1.00 0.00 C ATOM 666 CG PHE A 42 2.222 0.327 -1.509 1.00 0.00 C ATOM 667 CD1 PHE A 42 2.495 0.371 -0.153 1.00 0.00 C ATOM 668 CD2 PHE A 42 0.918 0.107 -1.920 1.00 0.00 C ATOM 669 CE1 PHE A 42 1.487 0.195 0.776 1.00 0.00 C ATOM 670 CE2 PHE A 42 -0.094 -0.070 -0.996 1.00 0.00 C ATOM 671 CZ PHE A 42 0.191 -0.025 0.355 1.00 0.00 C ATOM 0 H PHE A 42 2.078 2.480 -3.730 1.00 0.00 H new ATOM 0 HA PHE A 42 4.182 2.284 -1.666 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.970 0.179 -3.494 1.00 0.00 H new ATOM 0 HB3 PHE A 42 4.168 -0.107 -2.247 1.00 0.00 H new ATOM 0 HD1 PHE A 42 3.507 0.545 0.183 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.689 0.073 -2.975 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.713 0.230 1.831 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.106 -0.243 -1.330 1.00 0.00 H new ATOM 0 HZ PHE A 42 -0.598 -0.162 1.080 1.00 0.00 H new ATOM 681 N LYS A 43 6.002 2.661 -3.264 1.00 0.00 N ATOM 682 CA LYS A 43 7.106 2.935 -4.166 1.00 0.00 C ATOM 683 C LYS A 43 8.180 1.852 -4.077 1.00 0.00 C ATOM 684 O LYS A 43 8.636 1.502 -2.984 1.00 0.00 O ATOM 685 CB LYS A 43 7.704 4.303 -3.839 1.00 0.00 C ATOM 686 CG LYS A 43 8.788 4.744 -4.801 1.00 0.00 C ATOM 687 CD LYS A 43 9.193 6.180 -4.541 1.00 0.00 C ATOM 688 CE LYS A 43 10.223 6.657 -5.546 1.00 0.00 C ATOM 689 NZ LYS A 43 10.503 8.107 -5.398 1.00 0.00 N ATOM 0 H LYS A 43 6.171 2.940 -2.297 1.00 0.00 H new ATOM 0 HA LYS A 43 6.725 2.938 -5.187 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.907 5.047 -3.839 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.116 4.277 -2.830 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.656 4.093 -4.699 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.432 4.643 -5.826 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.313 6.822 -4.588 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.598 6.268 -3.533 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.147 6.093 -5.416 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.866 6.456 -6.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.212 8.397 -6.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.626 8.647 -5.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 10.867 8.294 -4.442 1.00 0.00 H new ATOM 703 N PRO A 44 8.581 1.293 -5.234 1.00 0.00 N ATOM 704 CA PRO A 44 9.663 0.311 -5.314 1.00 0.00 C ATOM 705 C PRO A 44 11.034 0.951 -5.095 1.00 0.00 C ATOM 706 O PRO A 44 11.271 2.089 -5.500 1.00 0.00 O ATOM 707 CB PRO A 44 9.560 -0.240 -6.744 1.00 0.00 C ATOM 708 CG PRO A 44 8.278 0.290 -7.296 1.00 0.00 C ATOM 709 CD PRO A 44 8.000 1.561 -6.554 1.00 0.00 C ATOM 0 HA PRO A 44 9.568 -0.456 -4.545 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.408 0.082 -7.348 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.564 -1.330 -6.744 1.00 0.00 H new ATOM 0 HG2 PRO A 44 8.362 0.474 -8.367 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.468 -0.427 -7.158 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.465 2.421 -7.035 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.932 1.769 -6.492 1.00 0.00 H new ATOM 717 N LEU A 45 11.933 0.212 -4.455 1.00 0.00 N ATOM 718 CA LEU A 45 13.269 0.717 -4.147 1.00 0.00 C ATOM 719 C LEU A 45 14.287 0.326 -5.215 1.00 0.00 C ATOM 720 O LEU A 45 15.411 0.825 -5.220 1.00 0.00 O ATOM 721 CB LEU A 45 13.725 0.191 -2.785 1.00 0.00 C ATOM 722 CG LEU A 45 12.969 0.753 -1.582 1.00 0.00 C ATOM 723 CD1 LEU A 45 13.377 0.028 -0.311 1.00 0.00 C ATOM 724 CD2 LEU A 45 13.228 2.246 -1.452 1.00 0.00 C ATOM 0 H LEU A 45 11.762 -0.742 -4.138 1.00 0.00 H new ATOM 0 HA LEU A 45 13.211 1.805 -4.124 1.00 0.00 H new ATOM 0 HB2 LEU A 45 13.625 -0.894 -2.781 1.00 0.00 H new ATOM 0 HB3 LEU A 45 14.785 0.414 -2.664 1.00 0.00 H new ATOM 0 HG LEU A 45 11.901 0.597 -1.736 1.00 0.00 H new ATOM 0 HD11 LEU A 45 12.829 0.441 0.536 1.00 0.00 H new ATOM 0 HD12 LEU A 45 13.148 -1.033 -0.408 1.00 0.00 H new ATOM 0 HD13 LEU A 45 14.447 0.155 -0.147 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.684 2.636 -0.592 1.00 0.00 H new ATOM 0 HD22 LEU A 45 14.295 2.420 -1.316 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.890 2.754 -2.355 1.00 0.00 H new ATOM 736 N ASN A 46 13.896 -0.561 -6.118 1.00 0.00 N ATOM 737 CA ASN A 46 14.819 -1.076 -7.125 1.00 0.00 C ATOM 738 C ASN A 46 14.423 -0.597 -8.512 1.00 0.00 C ATOM 739 O ASN A 46 14.695 -1.260 -9.515 1.00 0.00 O ATOM 740 CB ASN A 46 14.844 -2.607 -7.088 1.00 0.00 C ATOM 741 CG ASN A 46 15.337 -3.156 -5.763 1.00 0.00 C ATOM 742 OD1 ASN A 46 14.552 -3.369 -4.837 1.00 0.00 O ATOM 743 ND2 ASN A 46 16.634 -3.384 -5.656 1.00 0.00 N ATOM 0 H ASN A 46 12.951 -0.939 -6.176 1.00 0.00 H new ATOM 0 HA ASN A 46 15.816 -0.699 -6.899 1.00 0.00 H new ATOM 0 HB2 ASN A 46 13.841 -2.987 -7.283 1.00 0.00 H new ATOM 0 HB3 ASN A 46 15.485 -2.975 -7.889 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.017 -3.749 -4.784 1.00 0.00 H new ATOM 0 HD22 ASN A 46 17.252 -3.195 -6.445 1.00 0.00 H new ATOM 750 N GLY A 47 13.797 0.568 -8.564 1.00 0.00 N ATOM 751 CA GLY A 47 13.332 1.104 -9.825 1.00 0.00 C ATOM 752 C GLY A 47 11.924 0.650 -10.143 1.00 0.00 C ATOM 753 O GLY A 47 11.599 -0.535 -10.013 1.00 0.00 O ATOM 0 H GLY A 47 13.602 1.154 -7.752 1.00 0.00 H new ATOM 0 HA2 GLY A 47 13.364 2.193 -9.791 1.00 0.00 H new ATOM 0 HA3 GLY A 47 14.004 0.790 -10.624 1.00 0.00 H new ATOM 757 N GLY A 48 11.083 1.586 -10.549 1.00 0.00 N ATOM 758 CA GLY A 48 9.715 1.256 -10.880 1.00 0.00 C ATOM 759 C GLY A 48 8.771 2.400 -10.599 1.00 0.00 C ATOM 760 O GLY A 48 9.147 3.376 -9.945 1.00 0.00 O ATOM 0 H GLY A 48 11.324 2.571 -10.655 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.653 0.986 -11.934 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.405 0.382 -10.308 1.00 0.00 H new ATOM 764 N LEU A 49 7.551 2.287 -11.095 1.00 0.00 N ATOM 765 CA LEU A 49 6.534 3.298 -10.857 1.00 0.00 C ATOM 766 C LEU A 49 5.820 3.020 -9.544 1.00 0.00 C ATOM 767 O LEU A 49 5.707 1.867 -9.124 1.00 0.00 O ATOM 768 CB LEU A 49 5.521 3.319 -12.005 1.00 0.00 C ATOM 769 CG LEU A 49 6.096 3.650 -13.383 1.00 0.00 C ATOM 770 CD1 LEU A 49 5.008 3.580 -14.442 1.00 0.00 C ATOM 771 CD2 LEU A 49 6.743 5.027 -13.375 1.00 0.00 C ATOM 0 H LEU A 49 7.239 1.502 -11.667 1.00 0.00 H new ATOM 0 HA LEU A 49 7.020 4.272 -10.801 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.037 2.344 -12.057 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.746 4.048 -11.769 1.00 0.00 H new ATOM 0 HG LEU A 49 6.861 2.912 -13.624 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.433 3.818 -15.417 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.587 2.575 -14.465 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.222 4.297 -14.204 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.146 5.245 -14.364 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.997 5.778 -13.114 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.549 5.046 -12.642 1.00 0.00 H new ATOM 783 N GLU A 50 5.345 4.074 -8.900 1.00 0.00 N ATOM 784 CA GLU A 50 4.626 3.939 -7.641 1.00 0.00 C ATOM 785 C GLU A 50 3.271 3.282 -7.871 1.00 0.00 C ATOM 786 O GLU A 50 2.485 3.738 -8.703 1.00 0.00 O ATOM 787 CB GLU A 50 4.438 5.309 -6.986 1.00 0.00 C ATOM 788 CG GLU A 50 5.744 6.008 -6.650 1.00 0.00 C ATOM 789 CD GLU A 50 5.530 7.364 -6.010 1.00 0.00 C ATOM 790 OE1 GLU A 50 5.206 7.414 -4.807 1.00 0.00 O ATOM 791 OE2 GLU A 50 5.691 8.389 -6.709 1.00 0.00 O ATOM 0 H GLU A 50 5.444 5.035 -9.228 1.00 0.00 H new ATOM 0 HA GLU A 50 5.214 3.308 -6.975 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.857 5.945 -7.654 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.855 5.189 -6.073 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.325 5.379 -5.975 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.332 6.128 -7.560 1.00 0.00 H new ATOM 798 N LYS A 51 3.011 2.200 -7.155 1.00 0.00 N ATOM 799 CA LYS A 51 1.729 1.520 -7.253 1.00 0.00 C ATOM 800 C LYS A 51 0.784 2.037 -6.178 1.00 0.00 C ATOM 801 O LYS A 51 1.026 1.849 -4.986 1.00 0.00 O ATOM 802 CB LYS A 51 1.886 0.001 -7.117 1.00 0.00 C ATOM 803 CG LYS A 51 2.581 -0.668 -8.295 1.00 0.00 C ATOM 804 CD LYS A 51 2.392 -2.179 -8.246 1.00 0.00 C ATOM 805 CE LYS A 51 2.994 -2.879 -9.457 1.00 0.00 C ATOM 806 NZ LYS A 51 4.477 -2.953 -9.388 1.00 0.00 N ATOM 0 H LYS A 51 3.668 1.774 -6.501 1.00 0.00 H new ATOM 0 HA LYS A 51 1.314 1.730 -8.239 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.449 -0.214 -6.209 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.899 -0.444 -6.993 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.180 -0.277 -9.230 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.644 -0.429 -8.280 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.851 -2.571 -7.338 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.328 -2.408 -8.189 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.585 -3.887 -9.531 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.701 -2.349 -10.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.860 -3.132 -10.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.853 -2.053 -9.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.757 -3.726 -8.751 1.00 0.00 H new ATOM 820 N THR A 52 -0.279 2.698 -6.597 1.00 0.00 N ATOM 821 CA THR A 52 -1.254 3.225 -5.660 1.00 0.00 C ATOM 822 C THR A 52 -2.463 2.298 -5.579 1.00 0.00 C ATOM 823 O THR A 52 -3.245 2.190 -6.527 1.00 0.00 O ATOM 824 CB THR A 52 -1.719 4.639 -6.057 1.00 0.00 C ATOM 825 OG1 THR A 52 -0.583 5.488 -6.286 1.00 0.00 O ATOM 826 CG2 THR A 52 -2.593 5.244 -4.968 1.00 0.00 C ATOM 0 H THR A 52 -0.489 2.883 -7.578 1.00 0.00 H new ATOM 0 HA THR A 52 -0.770 3.286 -4.685 1.00 0.00 H new ATOM 0 HB THR A 52 -2.303 4.559 -6.974 1.00 0.00 H new ATOM 0 HG1 THR A 52 -0.753 6.059 -7.064 1.00 0.00 H new ATOM 0 HG21 THR A 52 -2.910 6.242 -5.269 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.470 4.615 -4.814 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.025 5.308 -4.040 1.00 0.00 H new ATOM 834 N PHE A 53 -2.601 1.620 -4.452 1.00 0.00 N ATOM 835 CA PHE A 53 -3.710 0.701 -4.248 1.00 0.00 C ATOM 836 C PHE A 53 -4.750 1.318 -3.326 1.00 0.00 C ATOM 837 O PHE A 53 -4.409 1.913 -2.302 1.00 0.00 O ATOM 838 CB PHE A 53 -3.220 -0.625 -3.664 1.00 0.00 C ATOM 839 CG PHE A 53 -2.327 -1.406 -4.588 1.00 0.00 C ATOM 840 CD1 PHE A 53 -2.836 -1.980 -5.743 1.00 0.00 C ATOM 841 CD2 PHE A 53 -0.982 -1.571 -4.300 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.020 -2.702 -6.592 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.161 -2.293 -5.145 1.00 0.00 C ATOM 844 CZ PHE A 53 -0.681 -2.860 -6.293 1.00 0.00 C ATOM 0 H PHE A 53 -1.958 1.688 -3.663 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.166 0.506 -5.218 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.682 -0.426 -2.737 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.084 -1.238 -3.405 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -3.883 -1.861 -5.982 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.570 -1.130 -3.404 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.429 -3.143 -7.489 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.886 -2.414 -4.909 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.042 -3.425 -6.955 1.00 0.00 H new ATOM 854 N ARG A 54 -6.014 1.180 -3.701 1.00 0.00 N ATOM 855 CA ARG A 54 -7.111 1.701 -2.900 1.00 0.00 C ATOM 856 C ARG A 54 -7.343 0.830 -1.673 1.00 0.00 C ATOM 857 O ARG A 54 -7.437 -0.396 -1.772 1.00 0.00 O ATOM 858 CB ARG A 54 -8.392 1.792 -3.732 1.00 0.00 C ATOM 859 CG ARG A 54 -8.786 0.485 -4.402 1.00 0.00 C ATOM 860 CD ARG A 54 -10.229 0.124 -4.102 1.00 0.00 C ATOM 861 NE ARG A 54 -10.436 -0.206 -2.692 1.00 0.00 N ATOM 862 CZ ARG A 54 -11.614 -0.131 -2.072 1.00 0.00 C ATOM 863 NH1 ARG A 54 -12.705 0.226 -2.744 1.00 0.00 N ATOM 864 NH2 ARG A 54 -11.704 -0.444 -0.786 1.00 0.00 N ATOM 0 H ARG A 54 -6.305 0.710 -4.558 1.00 0.00 H new ATOM 0 HA ARG A 54 -6.840 2.703 -2.568 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.209 2.120 -3.089 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -8.263 2.557 -4.498 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -8.647 0.570 -5.480 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -8.130 -0.315 -4.058 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.875 0.958 -4.376 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.525 -0.724 -4.719 1.00 0.00 H new ATOM 0 HE ARG A 54 -9.629 -0.513 -2.149 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.643 0.444 -3.739 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.604 0.282 -2.265 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -10.873 -0.741 -0.274 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -12.604 -0.388 -0.309 1.00 0.00 H new ATOM 878 N LEU A 55 -7.449 1.468 -0.522 1.00 0.00 N ATOM 879 CA LEU A 55 -7.604 0.760 0.735 1.00 0.00 C ATOM 880 C LEU A 55 -8.891 1.166 1.437 1.00 0.00 C ATOM 881 O LEU A 55 -9.452 2.232 1.176 1.00 0.00 O ATOM 882 CB LEU A 55 -6.413 1.043 1.654 1.00 0.00 C ATOM 883 CG LEU A 55 -5.060 0.561 1.135 1.00 0.00 C ATOM 884 CD1 LEU A 55 -3.945 1.010 2.064 1.00 0.00 C ATOM 885 CD2 LEU A 55 -5.058 -0.950 0.996 1.00 0.00 C ATOM 0 H LEU A 55 -7.430 2.484 -0.432 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.648 -0.306 0.513 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.356 2.118 1.827 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.601 0.575 2.620 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.888 1.001 0.153 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -2.988 0.658 1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -3.935 2.098 2.121 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.111 0.596 3.058 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.088 -1.280 0.625 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.249 -1.405 1.968 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.836 -1.252 0.295 1.00 0.00 H new ATOM 897 N GLN A 56 -9.355 0.296 2.316 1.00 0.00 N ATOM 898 CA GLN A 56 -10.499 0.584 3.160 1.00 0.00 C ATOM 899 C GLN A 56 -10.026 1.367 4.383 1.00 0.00 C ATOM 900 O GLN A 56 -8.856 1.274 4.761 1.00 0.00 O ATOM 901 CB GLN A 56 -11.166 -0.731 3.580 1.00 0.00 C ATOM 902 CG GLN A 56 -12.454 -0.568 4.369 1.00 0.00 C ATOM 903 CD GLN A 56 -13.019 -1.898 4.828 1.00 0.00 C ATOM 904 OE1 GLN A 56 -12.275 -2.850 5.071 1.00 0.00 O ATOM 905 NE2 GLN A 56 -14.335 -1.976 4.944 1.00 0.00 N ATOM 0 H GLN A 56 -8.950 -0.628 2.464 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.230 1.183 2.617 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -11.376 -1.318 2.686 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -10.459 -1.305 4.179 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -12.268 0.064 5.237 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -13.193 -0.055 3.753 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -14.915 -1.164 4.733 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -14.770 -2.848 5.245 1.00 0.00 H new ATOM 914 N ALA A 57 -10.922 2.131 4.996 1.00 0.00 N ATOM 915 CA ALA A 57 -10.579 2.932 6.171 1.00 0.00 C ATOM 916 C ALA A 57 -9.993 2.066 7.286 1.00 0.00 C ATOM 917 O ALA A 57 -9.079 2.481 7.997 1.00 0.00 O ATOM 918 CB ALA A 57 -11.805 3.677 6.675 1.00 0.00 C ATOM 0 H ALA A 57 -11.895 2.215 4.700 1.00 0.00 H new ATOM 0 HA ALA A 57 -9.819 3.654 5.873 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -11.537 4.269 7.550 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -12.178 4.336 5.891 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.580 2.960 6.946 1.00 0.00 H new ATOM 924 N GLN A 58 -10.510 0.848 7.407 1.00 0.00 N ATOM 925 CA GLN A 58 -10.056 -0.087 8.434 1.00 0.00 C ATOM 926 C GLN A 58 -8.647 -0.596 8.132 1.00 0.00 C ATOM 927 O GLN A 58 -7.949 -1.092 9.014 1.00 0.00 O ATOM 928 CB GLN A 58 -11.027 -1.262 8.539 1.00 0.00 C ATOM 929 CG GLN A 58 -12.439 -0.846 8.918 1.00 0.00 C ATOM 930 CD GLN A 58 -13.416 -2.004 8.909 1.00 0.00 C ATOM 931 OE1 GLN A 58 -13.262 -2.957 8.146 1.00 0.00 O ATOM 932 NE2 GLN A 58 -14.431 -1.926 9.755 1.00 0.00 N ATOM 0 H GLN A 58 -11.247 0.483 6.804 1.00 0.00 H new ATOM 0 HA GLN A 58 -10.028 0.442 9.386 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -11.055 -1.787 7.584 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -10.653 -1.968 9.280 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -12.426 -0.396 9.911 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -12.785 -0.079 8.225 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -14.521 -1.118 10.370 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -15.123 -2.674 9.791 1.00 0.00 H new ATOM 941 N GLN A 59 -8.236 -0.466 6.877 1.00 0.00 N ATOM 942 CA GLN A 59 -6.904 -0.883 6.463 1.00 0.00 C ATOM 943 C GLN A 59 -5.924 0.269 6.632 1.00 0.00 C ATOM 944 O GLN A 59 -4.840 0.102 7.188 1.00 0.00 O ATOM 945 CB GLN A 59 -6.909 -1.348 5.006 1.00 0.00 C ATOM 946 CG GLN A 59 -7.849 -2.510 4.736 1.00 0.00 C ATOM 947 CD GLN A 59 -7.816 -2.951 3.288 1.00 0.00 C ATOM 948 OE1 GLN A 59 -8.569 -2.446 2.456 1.00 0.00 O ATOM 949 NE2 GLN A 59 -6.947 -3.898 2.977 1.00 0.00 N ATOM 0 H GLN A 59 -8.807 -0.075 6.128 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.594 -1.718 7.092 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.190 -0.510 4.368 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -5.897 -1.638 4.724 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.578 -3.350 5.376 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -8.866 -2.222 5.003 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.341 -4.290 3.697 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -6.883 -4.236 2.017 1.00 0.00 H new ATOM 958 N TYR A 60 -6.332 1.447 6.171 1.00 0.00 N ATOM 959 CA TYR A 60 -5.492 2.637 6.243 1.00 0.00 C ATOM 960 C TYR A 60 -5.269 3.055 7.698 1.00 0.00 C ATOM 961 O TYR A 60 -4.332 3.788 8.007 1.00 0.00 O ATOM 962 CB TYR A 60 -6.127 3.784 5.447 1.00 0.00 C ATOM 963 CG TYR A 60 -5.243 5.006 5.327 1.00 0.00 C ATOM 964 CD1 TYR A 60 -4.195 5.040 4.416 1.00 0.00 C ATOM 965 CD2 TYR A 60 -5.451 6.123 6.128 1.00 0.00 C ATOM 966 CE1 TYR A 60 -3.380 6.151 4.307 1.00 0.00 C ATOM 967 CE2 TYR A 60 -4.643 7.236 6.024 1.00 0.00 C ATOM 968 CZ TYR A 60 -3.608 7.246 5.114 1.00 0.00 C ATOM 969 OH TYR A 60 -2.797 8.353 5.012 1.00 0.00 O ATOM 0 H TYR A 60 -7.244 1.603 5.742 1.00 0.00 H new ATOM 0 HA TYR A 60 -4.523 2.402 5.804 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -6.375 3.427 4.447 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -7.064 4.070 5.925 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -4.014 4.184 3.782 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -6.259 6.119 6.844 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.569 6.162 3.594 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -4.821 8.096 6.653 1.00 0.00 H new ATOM 0 HH TYR A 60 -3.094 9.036 5.650 1.00 0.00 H new ATOM 979 N HIS A 61 -6.127 2.565 8.585 1.00 0.00 N ATOM 980 CA HIS A 61 -6.013 2.842 10.015 1.00 0.00 C ATOM 981 C HIS A 61 -4.694 2.300 10.577 1.00 0.00 C ATOM 982 O HIS A 61 -4.217 2.760 11.612 1.00 0.00 O ATOM 983 CB HIS A 61 -7.202 2.222 10.762 1.00 0.00 C ATOM 984 CG HIS A 61 -7.232 2.527 12.231 1.00 0.00 C ATOM 985 ND1 HIS A 61 -6.769 1.653 13.189 1.00 0.00 N ATOM 986 CD2 HIS A 61 -7.689 3.609 12.905 1.00 0.00 C ATOM 987 CE1 HIS A 61 -6.935 2.181 14.385 1.00 0.00 C ATOM 988 NE2 HIS A 61 -7.492 3.369 14.243 1.00 0.00 N ATOM 0 H HIS A 61 -6.917 1.968 8.338 1.00 0.00 H new ATOM 0 HA HIS A 61 -6.022 3.923 10.158 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -8.127 2.579 10.309 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -7.177 1.141 10.627 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -8.127 4.496 12.471 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -6.662 1.720 15.322 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -7.736 4.005 15.002 1.00 0.00 H new ATOM 997 N ALA A 62 -4.118 1.319 9.891 1.00 0.00 N ATOM 998 CA ALA A 62 -2.859 0.726 10.323 1.00 0.00 C ATOM 999 C ALA A 62 -1.708 1.149 9.413 1.00 0.00 C ATOM 1000 O ALA A 62 -0.552 0.795 9.654 1.00 0.00 O ATOM 1001 CB ALA A 62 -2.976 -0.791 10.355 1.00 0.00 C ATOM 0 H ALA A 62 -4.502 0.919 9.035 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.643 1.087 11.329 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.029 -1.222 10.679 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.764 -1.081 11.051 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.219 -1.158 9.358 1.00 0.00 H new ATOM 1007 N LEU A 63 -2.025 1.918 8.381 1.00 0.00 N ATOM 1008 CA LEU A 63 -1.031 2.329 7.396 1.00 0.00 C ATOM 1009 C LEU A 63 -0.176 3.470 7.929 1.00 0.00 C ATOM 1010 O LEU A 63 -0.686 4.435 8.495 1.00 0.00 O ATOM 1011 CB LEU A 63 -1.707 2.745 6.086 1.00 0.00 C ATOM 1012 CG LEU A 63 -1.628 1.721 4.947 1.00 0.00 C ATOM 1013 CD1 LEU A 63 -0.191 1.552 4.479 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -2.203 0.382 5.381 1.00 0.00 C ATOM 0 H LEU A 63 -2.965 2.271 8.203 1.00 0.00 H new ATOM 0 HA LEU A 63 -0.383 1.475 7.199 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -2.757 2.955 6.290 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -1.256 3.677 5.745 1.00 0.00 H new ATOM 0 HG LEU A 63 -2.224 2.096 4.114 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.155 0.822 3.671 1.00 0.00 H new ATOM 0 HD12 LEU A 63 0.190 2.508 4.121 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.424 1.205 5.309 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -2.136 -0.327 4.556 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -1.639 0.003 6.233 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -3.247 0.510 5.665 1.00 0.00 H new ATOM 1026 N THR A 64 1.129 3.350 7.754 1.00 0.00 N ATOM 1027 CA THR A 64 2.053 4.369 8.213 1.00 0.00 C ATOM 1028 C THR A 64 2.906 4.887 7.056 1.00 0.00 C ATOM 1029 O THR A 64 3.667 4.133 6.451 1.00 0.00 O ATOM 1030 CB THR A 64 2.968 3.814 9.321 1.00 0.00 C ATOM 1031 OG1 THR A 64 2.175 3.132 10.303 1.00 0.00 O ATOM 1032 CG2 THR A 64 3.755 4.935 9.989 1.00 0.00 C ATOM 0 H THR A 64 1.572 2.554 7.296 1.00 0.00 H new ATOM 0 HA THR A 64 1.466 5.194 8.617 1.00 0.00 H new ATOM 0 HB THR A 64 3.675 3.118 8.869 1.00 0.00 H new ATOM 0 HG1 THR A 64 2.759 2.778 11.006 1.00 0.00 H new ATOM 0 HG21 THR A 64 4.393 4.517 10.768 1.00 0.00 H new ATOM 0 HG22 THR A 64 4.372 5.439 9.245 1.00 0.00 H new ATOM 0 HG23 THR A 64 3.063 5.651 10.432 1.00 0.00 H new ATOM 1040 N VAL A 65 2.761 6.167 6.739 1.00 0.00 N ATOM 1041 CA VAL A 65 3.570 6.787 5.698 1.00 0.00 C ATOM 1042 C VAL A 65 5.036 6.821 6.115 1.00 0.00 C ATOM 1043 O VAL A 65 5.374 7.278 7.209 1.00 0.00 O ATOM 1044 CB VAL A 65 3.078 8.214 5.370 1.00 0.00 C ATOM 1045 CG1 VAL A 65 4.057 8.941 4.458 1.00 0.00 C ATOM 1046 CG2 VAL A 65 1.706 8.150 4.723 1.00 0.00 C ATOM 0 H VAL A 65 2.093 6.795 7.186 1.00 0.00 H new ATOM 0 HA VAL A 65 3.468 6.182 4.797 1.00 0.00 H new ATOM 0 HB VAL A 65 3.012 8.775 6.302 1.00 0.00 H new ATOM 0 HG11 VAL A 65 3.682 9.942 4.246 1.00 0.00 H new ATOM 0 HG12 VAL A 65 5.027 9.014 4.950 1.00 0.00 H new ATOM 0 HG13 VAL A 65 4.164 8.388 3.525 1.00 0.00 H new ATOM 0 HG21 VAL A 65 1.364 9.159 4.494 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.765 7.569 3.803 1.00 0.00 H new ATOM 0 HG23 VAL A 65 1.003 7.675 5.407 1.00 0.00 H new ATOM 1056 N GLY A 66 5.895 6.310 5.243 1.00 0.00 N ATOM 1057 CA GLY A 66 7.306 6.237 5.545 1.00 0.00 C ATOM 1058 C GLY A 66 7.706 4.883 6.095 1.00 0.00 C ATOM 1059 O GLY A 66 8.891 4.543 6.130 1.00 0.00 O ATOM 0 H GLY A 66 5.635 5.943 4.327 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.880 6.444 4.642 1.00 0.00 H new ATOM 0 HA3 GLY A 66 7.561 7.011 6.269 1.00 0.00 H new ATOM 1063 N ASP A 67 6.723 4.096 6.521 1.00 0.00 N ATOM 1064 CA ASP A 67 7.017 2.789 7.093 1.00 0.00 C ATOM 1065 C ASP A 67 7.380 1.803 5.999 1.00 0.00 C ATOM 1066 O ASP A 67 6.510 1.257 5.319 1.00 0.00 O ATOM 1067 CB ASP A 67 5.846 2.245 7.916 1.00 0.00 C ATOM 1068 CG ASP A 67 6.211 0.963 8.650 1.00 0.00 C ATOM 1069 OD1 ASP A 67 6.798 1.053 9.753 1.00 0.00 O ATOM 1070 OD2 ASP A 67 5.920 -0.134 8.135 1.00 0.00 O ATOM 0 H ASP A 67 5.732 4.336 6.482 1.00 0.00 H new ATOM 0 HA ASP A 67 7.866 2.915 7.765 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.529 2.998 8.638 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.997 2.057 7.258 1.00 0.00 H new ATOM 1075 N GLN A 68 8.676 1.636 5.792 1.00 0.00 N ATOM 1076 CA GLN A 68 9.178 0.615 4.889 1.00 0.00 C ATOM 1077 C GLN A 68 8.821 -0.761 5.438 1.00 0.00 C ATOM 1078 O GLN A 68 9.210 -1.113 6.558 1.00 0.00 O ATOM 1079 CB GLN A 68 10.693 0.747 4.729 1.00 0.00 C ATOM 1080 CG GLN A 68 11.132 2.120 4.245 1.00 0.00 C ATOM 1081 CD GLN A 68 12.640 2.258 4.167 1.00 0.00 C ATOM 1082 OE1 GLN A 68 13.376 1.618 4.918 1.00 0.00 O ATOM 1083 NE2 GLN A 68 13.105 3.111 3.271 1.00 0.00 N ATOM 0 H GLN A 68 9.401 2.197 6.239 1.00 0.00 H new ATOM 0 HA GLN A 68 8.719 0.742 3.909 1.00 0.00 H new ATOM 0 HB2 GLN A 68 11.172 0.537 5.686 1.00 0.00 H new ATOM 0 HB3 GLN A 68 11.044 -0.008 4.025 1.00 0.00 H new ATOM 0 HG2 GLN A 68 10.703 2.308 3.261 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.736 2.881 4.917 1.00 0.00 H new ATOM 0 HE21 GLN A 68 12.459 3.621 2.669 1.00 0.00 H new ATOM 0 HE22 GLN A 68 14.110 3.260 3.182 1.00 0.00 H new ATOM 1092 N GLY A 69 8.101 -1.539 4.648 1.00 0.00 N ATOM 1093 CA GLY A 69 7.599 -2.810 5.124 1.00 0.00 C ATOM 1094 C GLY A 69 7.208 -3.733 3.993 1.00 0.00 C ATOM 1095 O GLY A 69 7.480 -3.443 2.828 1.00 0.00 O ATOM 0 H GLY A 69 7.854 -1.314 3.684 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.361 -3.292 5.737 1.00 0.00 H new ATOM 0 HA3 GLY A 69 6.735 -2.639 5.766 1.00 0.00 H new ATOM 1099 N THR A 70 6.565 -4.840 4.333 1.00 0.00 N ATOM 1100 CA THR A 70 6.295 -5.890 3.366 1.00 0.00 C ATOM 1101 C THR A 70 4.928 -5.711 2.709 1.00 0.00 C ATOM 1102 O THR A 70 3.920 -5.500 3.384 1.00 0.00 O ATOM 1103 CB THR A 70 6.369 -7.273 4.037 1.00 0.00 C ATOM 1104 OG1 THR A 70 7.592 -7.376 4.779 1.00 0.00 O ATOM 1105 CG2 THR A 70 6.306 -8.389 3.004 1.00 0.00 C ATOM 0 H THR A 70 6.220 -5.033 5.273 1.00 0.00 H new ATOM 0 HA THR A 70 7.058 -5.822 2.591 1.00 0.00 H new ATOM 0 HB THR A 70 5.515 -7.378 4.706 1.00 0.00 H new ATOM 0 HG1 THR A 70 7.641 -8.255 5.209 1.00 0.00 H new ATOM 0 HG21 THR A 70 6.360 -9.354 3.507 1.00 0.00 H new ATOM 0 HG22 THR A 70 5.369 -8.320 2.451 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.143 -8.293 2.313 1.00 0.00 H new ATOM 1113 N LEU A 71 4.909 -5.806 1.389 1.00 0.00 N ATOM 1114 CA LEU A 71 3.681 -5.690 0.624 1.00 0.00 C ATOM 1115 C LEU A 71 3.399 -6.990 -0.116 1.00 0.00 C ATOM 1116 O LEU A 71 4.257 -7.496 -0.832 1.00 0.00 O ATOM 1117 CB LEU A 71 3.798 -4.536 -0.378 1.00 0.00 C ATOM 1118 CG LEU A 71 2.610 -4.363 -1.328 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.346 -4.027 -0.553 1.00 0.00 C ATOM 1120 CD2 LEU A 71 2.906 -3.283 -2.357 1.00 0.00 C ATOM 0 H LEU A 71 5.741 -5.965 0.821 1.00 0.00 H new ATOM 0 HA LEU A 71 2.857 -5.488 1.309 1.00 0.00 H new ATOM 0 HB2 LEU A 71 3.934 -3.608 0.178 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.698 -4.686 -0.974 1.00 0.00 H new ATOM 0 HG LEU A 71 2.450 -5.306 -1.851 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.514 -3.908 -1.247 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.123 -4.833 0.146 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.493 -3.099 -0.001 1.00 0.00 H new ATOM 0 HD21 LEU A 71 2.051 -3.173 -3.025 1.00 0.00 H new ATOM 0 HD22 LEU A 71 3.094 -2.337 -1.848 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.785 -3.564 -2.937 1.00 0.00 H new ATOM 1132 N SER A 72 2.210 -7.537 0.092 1.00 0.00 N ATOM 1133 CA SER A 72 1.776 -8.744 -0.597 1.00 0.00 C ATOM 1134 C SER A 72 0.698 -8.395 -1.616 1.00 0.00 C ATOM 1135 O SER A 72 -0.445 -8.100 -1.252 1.00 0.00 O ATOM 1136 CB SER A 72 1.229 -9.753 0.416 1.00 0.00 C ATOM 1137 OG SER A 72 2.159 -9.978 1.464 1.00 0.00 O ATOM 0 H SER A 72 1.521 -7.158 0.741 1.00 0.00 H new ATOM 0 HA SER A 72 2.627 -9.187 -1.115 1.00 0.00 H new ATOM 0 HB2 SER A 72 0.291 -9.385 0.831 1.00 0.00 H new ATOM 0 HB3 SER A 72 1.008 -10.694 -0.087 1.00 0.00 H new ATOM 0 HG SER A 72 1.693 -10.352 2.240 1.00 0.00 H new ATOM 1143 N TYR A 73 1.062 -8.386 -2.888 1.00 0.00 N ATOM 1144 CA TYR A 73 0.091 -8.145 -3.939 1.00 0.00 C ATOM 1145 C TYR A 73 0.274 -9.153 -5.062 1.00 0.00 C ATOM 1146 O TYR A 73 1.391 -9.571 -5.363 1.00 0.00 O ATOM 1147 CB TYR A 73 0.172 -6.700 -4.458 1.00 0.00 C ATOM 1148 CG TYR A 73 1.421 -6.353 -5.247 1.00 0.00 C ATOM 1149 CD1 TYR A 73 2.638 -6.120 -4.614 1.00 0.00 C ATOM 1150 CD2 TYR A 73 1.367 -6.224 -6.627 1.00 0.00 C ATOM 1151 CE1 TYR A 73 3.763 -5.770 -5.340 1.00 0.00 C ATOM 1152 CE2 TYR A 73 2.488 -5.882 -7.358 1.00 0.00 C ATOM 1153 CZ TYR A 73 3.681 -5.653 -6.713 1.00 0.00 C ATOM 1154 OH TYR A 73 4.795 -5.292 -7.443 1.00 0.00 O ATOM 0 H TYR A 73 2.016 -8.542 -3.215 1.00 0.00 H new ATOM 0 HA TYR A 73 -0.907 -8.276 -3.522 1.00 0.00 H new ATOM 0 HB2 TYR A 73 -0.697 -6.510 -5.087 1.00 0.00 H new ATOM 0 HB3 TYR A 73 0.103 -6.023 -3.606 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.706 -6.214 -3.540 1.00 0.00 H new ATOM 0 HD2 TYR A 73 0.432 -6.394 -7.139 1.00 0.00 H new ATOM 0 HE1 TYR A 73 4.700 -5.589 -4.835 1.00 0.00 H new ATOM 0 HE2 TYR A 73 2.428 -5.795 -8.433 1.00 0.00 H new ATOM 0 HH TYR A 73 4.918 -5.921 -8.185 1.00 0.00 H new ATOM 1164 N LYS A 74 -0.832 -9.559 -5.657 1.00 0.00 N ATOM 1165 CA LYS A 74 -0.814 -10.582 -6.682 1.00 0.00 C ATOM 1166 C LYS A 74 -1.150 -9.962 -8.029 1.00 0.00 C ATOM 1167 O LYS A 74 -2.314 -9.664 -8.313 1.00 0.00 O ATOM 1168 CB LYS A 74 -1.816 -11.682 -6.327 1.00 0.00 C ATOM 1169 CG LYS A 74 -1.724 -12.923 -7.199 1.00 0.00 C ATOM 1170 CD LYS A 74 -2.761 -13.956 -6.786 1.00 0.00 C ATOM 1171 CE LYS A 74 -2.570 -14.386 -5.339 1.00 0.00 C ATOM 1172 NZ LYS A 74 -3.685 -15.243 -4.857 1.00 0.00 N ATOM 0 H LYS A 74 -1.760 -9.192 -5.445 1.00 0.00 H new ATOM 0 HA LYS A 74 0.180 -11.024 -6.742 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -1.665 -11.972 -5.287 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -2.824 -11.275 -6.401 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -1.873 -12.650 -8.244 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -0.726 -13.353 -7.122 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -3.761 -13.542 -6.915 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -2.690 -14.826 -7.438 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -1.629 -14.929 -5.244 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -2.493 -13.502 -4.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -3.513 -15.512 -3.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -4.580 -14.717 -4.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -3.743 -16.100 -5.444 1.00 0.00 H new ATOM 1186 N GLY A 75 -0.126 -9.740 -8.841 1.00 0.00 N ATOM 1187 CA GLY A 75 -0.329 -9.084 -10.112 1.00 0.00 C ATOM 1188 C GLY A 75 -0.642 -7.616 -9.929 1.00 0.00 C ATOM 1189 O GLY A 75 0.199 -6.847 -9.469 1.00 0.00 O ATOM 0 H GLY A 75 0.839 -10.003 -8.641 1.00 0.00 H new ATOM 0 HA2 GLY A 75 0.564 -9.194 -10.727 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -1.146 -9.568 -10.647 1.00 0.00 H new ATOM 1193 N THR A 76 -1.849 -7.227 -10.291 1.00 0.00 N ATOM 1194 CA THR A 76 -2.301 -5.863 -10.092 1.00 0.00 C ATOM 1195 C THR A 76 -3.364 -5.804 -8.996 1.00 0.00 C ATOM 1196 O THR A 76 -4.018 -4.779 -8.794 1.00 0.00 O ATOM 1197 CB THR A 76 -2.869 -5.284 -11.399 1.00 0.00 C ATOM 1198 OG1 THR A 76 -3.743 -6.242 -12.014 1.00 0.00 O ATOM 1199 CG2 THR A 76 -1.748 -4.916 -12.361 1.00 0.00 C ATOM 0 H THR A 76 -2.538 -7.840 -10.727 1.00 0.00 H new ATOM 0 HA THR A 76 -1.443 -5.265 -9.785 1.00 0.00 H new ATOM 0 HB THR A 76 -3.429 -4.380 -11.161 1.00 0.00 H new ATOM 0 HG1 THR A 76 -4.104 -5.869 -12.845 1.00 0.00 H new ATOM 0 HG21 THR A 76 -2.174 -4.509 -13.278 1.00 0.00 H new ATOM 0 HG22 THR A 76 -1.102 -4.170 -11.899 1.00 0.00 H new ATOM 0 HG23 THR A 76 -1.164 -5.806 -12.596 1.00 0.00 H new ATOM 1207 N ARG A 77 -3.517 -6.912 -8.279 1.00 0.00 N ATOM 1208 CA ARG A 77 -4.541 -7.031 -7.255 1.00 0.00 C ATOM 1209 C ARG A 77 -3.904 -7.014 -5.868 1.00 0.00 C ATOM 1210 O ARG A 77 -3.180 -7.940 -5.491 1.00 0.00 O ATOM 1211 CB ARG A 77 -5.334 -8.326 -7.481 1.00 0.00 C ATOM 1212 CG ARG A 77 -6.732 -8.349 -6.871 1.00 0.00 C ATOM 1213 CD ARG A 77 -6.718 -8.622 -5.375 1.00 0.00 C ATOM 1214 NE ARG A 77 -8.024 -9.085 -4.902 1.00 0.00 N ATOM 1215 CZ ARG A 77 -8.374 -9.177 -3.620 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -7.566 -8.740 -2.665 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -9.553 -9.693 -3.301 1.00 0.00 N ATOM 0 H ARG A 77 -2.939 -7.745 -8.392 1.00 0.00 H new ATOM 0 HA ARG A 77 -5.224 -6.184 -7.319 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -5.421 -8.497 -8.554 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.763 -9.159 -7.071 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -7.220 -7.392 -7.057 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -7.328 -9.113 -7.370 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -5.961 -9.372 -5.148 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -6.437 -7.714 -4.841 1.00 0.00 H new ATOM 0 HE ARG A 77 -8.714 -9.356 -5.603 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -6.665 -8.328 -2.908 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -7.845 -8.816 -1.687 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -10.184 -10.016 -4.035 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -9.829 -9.767 -2.322 1.00 0.00 H new ATOM 1231 N PHE A 78 -4.159 -5.942 -5.130 1.00 0.00 N ATOM 1232 CA PHE A 78 -3.660 -5.794 -3.769 1.00 0.00 C ATOM 1233 C PHE A 78 -4.242 -6.878 -2.869 1.00 0.00 C ATOM 1234 O PHE A 78 -5.447 -7.112 -2.874 1.00 0.00 O ATOM 1235 CB PHE A 78 -4.032 -4.406 -3.230 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.632 -4.171 -1.799 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -2.376 -3.678 -1.489 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -4.517 -4.438 -0.764 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -2.009 -3.456 -0.175 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -4.154 -4.219 0.550 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.898 -3.728 0.844 1.00 0.00 C ATOM 0 H PHE A 78 -4.716 -5.152 -5.457 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.575 -5.897 -3.777 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -3.561 -3.648 -3.856 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -5.110 -4.270 -3.321 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -1.675 -3.465 -2.283 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -5.501 -4.822 -0.989 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -1.027 -3.070 0.054 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -4.852 -4.432 1.346 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.611 -3.557 1.871 1.00 0.00 H new ATOM 1251 N VAL A 79 -3.386 -7.547 -2.113 1.00 0.00 N ATOM 1252 CA VAL A 79 -3.843 -8.566 -1.181 1.00 0.00 C ATOM 1253 C VAL A 79 -3.744 -8.054 0.252 1.00 0.00 C ATOM 1254 O VAL A 79 -4.742 -8.001 0.969 1.00 0.00 O ATOM 1255 CB VAL A 79 -3.043 -9.876 -1.332 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -3.515 -10.922 -0.331 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -3.163 -10.407 -2.753 1.00 0.00 C ATOM 0 H VAL A 79 -2.376 -7.404 -2.126 1.00 0.00 H new ATOM 0 HA VAL A 79 -4.885 -8.783 -1.414 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.995 -9.661 -1.126 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -2.935 -11.836 -0.459 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -3.378 -10.544 0.682 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -4.571 -11.136 -0.499 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -2.593 -11.332 -2.845 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -4.211 -10.602 -2.981 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -2.771 -9.668 -3.452 1.00 0.00 H new ATOM 1267 N GLY A 80 -2.546 -7.658 0.659 1.00 0.00 N ATOM 1268 CA GLY A 80 -2.363 -7.133 1.996 1.00 0.00 C ATOM 1269 C GLY A 80 -1.007 -6.489 2.193 1.00 0.00 C ATOM 1270 O GLY A 80 -0.004 -6.960 1.658 1.00 0.00 O ATOM 0 H GLY A 80 -1.701 -7.691 0.089 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -3.142 -6.399 2.203 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -2.485 -7.940 2.718 1.00 0.00 H new ATOM 1274 N PHE A 81 -0.980 -5.404 2.952 1.00 0.00 N ATOM 1275 CA PHE A 81 0.266 -4.734 3.291 1.00 0.00 C ATOM 1276 C PHE A 81 0.534 -4.880 4.779 1.00 0.00 C ATOM 1277 O PHE A 81 -0.375 -4.736 5.597 1.00 0.00 O ATOM 1278 CB PHE A 81 0.219 -3.250 2.911 1.00 0.00 C ATOM 1279 CG PHE A 81 1.466 -2.494 3.285 1.00 0.00 C ATOM 1280 CD1 PHE A 81 2.624 -2.624 2.533 1.00 0.00 C ATOM 1281 CD2 PHE A 81 1.484 -1.663 4.394 1.00 0.00 C ATOM 1282 CE1 PHE A 81 3.774 -1.939 2.881 1.00 0.00 C ATOM 1283 CE2 PHE A 81 2.632 -0.978 4.746 1.00 0.00 C ATOM 1284 CZ PHE A 81 3.778 -1.115 3.988 1.00 0.00 C ATOM 0 H PHE A 81 -1.813 -4.967 3.347 1.00 0.00 H new ATOM 0 HA PHE A 81 1.072 -5.201 2.725 1.00 0.00 H new ATOM 0 HB2 PHE A 81 0.060 -3.163 1.836 1.00 0.00 H new ATOM 0 HB3 PHE A 81 -0.638 -2.785 3.399 1.00 0.00 H new ATOM 0 HD1 PHE A 81 2.628 -3.268 1.666 1.00 0.00 H new ATOM 0 HD2 PHE A 81 0.591 -1.549 4.990 1.00 0.00 H new ATOM 0 HE1 PHE A 81 4.669 -2.049 2.286 1.00 0.00 H new ATOM 0 HE2 PHE A 81 2.633 -0.336 5.614 1.00 0.00 H new ATOM 0 HZ PHE A 81 4.675 -0.579 4.261 1.00 0.00 H new ATOM 1294 N VAL A 82 1.775 -5.171 5.125 1.00 0.00 N ATOM 1295 CA VAL A 82 2.145 -5.365 6.511 1.00 0.00 C ATOM 1296 C VAL A 82 3.249 -4.397 6.912 1.00 0.00 C ATOM 1297 O VAL A 82 4.406 -4.564 6.514 1.00 0.00 O ATOM 1298 CB VAL A 82 2.623 -6.813 6.773 1.00 0.00 C ATOM 1299 CG1 VAL A 82 2.946 -7.019 8.246 1.00 0.00 C ATOM 1300 CG2 VAL A 82 1.583 -7.821 6.308 1.00 0.00 C ATOM 0 H VAL A 82 2.543 -5.278 4.462 1.00 0.00 H new ATOM 0 HA VAL A 82 1.255 -5.175 7.111 1.00 0.00 H new ATOM 0 HB VAL A 82 3.535 -6.974 6.197 1.00 0.00 H new ATOM 0 HG11 VAL A 82 3.280 -8.044 8.405 1.00 0.00 H new ATOM 0 HG12 VAL A 82 3.736 -6.330 8.545 1.00 0.00 H new ATOM 0 HG13 VAL A 82 2.054 -6.831 8.844 1.00 0.00 H new ATOM 0 HG21 VAL A 82 1.943 -8.831 6.503 1.00 0.00 H new ATOM 0 HG22 VAL A 82 0.651 -7.657 6.848 1.00 0.00 H new ATOM 0 HG23 VAL A 82 1.409 -7.698 5.239 1.00 0.00 H new ATOM 1310 N SER A 83 2.880 -3.364 7.663 1.00 0.00 N ATOM 1311 CA SER A 83 3.863 -2.496 8.287 1.00 0.00 C ATOM 1312 C SER A 83 4.766 -3.347 9.166 1.00 0.00 C ATOM 1313 O SER A 83 4.279 -4.083 10.026 1.00 0.00 O ATOM 1314 CB SER A 83 3.170 -1.408 9.106 1.00 0.00 C ATOM 1315 OG SER A 83 2.361 -0.594 8.273 1.00 0.00 O ATOM 0 H SER A 83 1.910 -3.111 7.852 1.00 0.00 H new ATOM 0 HA SER A 83 4.462 -1.999 7.523 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.557 -1.865 9.883 1.00 0.00 H new ATOM 0 HB3 SER A 83 3.916 -0.794 9.610 1.00 0.00 H new ATOM 0 HG SER A 83 1.924 0.096 8.815 1.00 0.00 H new