USER MOD reduce.3.24.130724 H: found=0, std=0, add=605, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 606 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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0.191 K(o=0.19,f=-5.1!) USER MOD Single : A 6 TYR OH : rot -18:sc= 1.23 USER MOD Single : A 7 TYR OH : rot 28:sc= 1.05 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -156:sc= -0.582 (180deg=-1.43!) USER MOD Single : A 15 THR OG1 : rot 55:sc= 0.0929 USER MOD Single : A 23 LYS NZ :NH3+ -172:sc= -0.118 (180deg=-0.217) USER MOD Single : A 25 TYR OH : rot 99:sc= 1.08 USER MOD Single : A 26 LYS NZ :NH3+ -131:sc= 0.342 (180deg=0) USER MOD Single : A 30 MET CE :methyl 166:sc= -0.0576 (180deg=-0.379) USER MOD Single : A 31 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.0161) USER MOD Single : A 32 TYR OH : rot 40:sc= 0.0257 USER MOD Single : A 33 HIS : no HE2:sc= -0.416 K(o=-0.42,f=-1.7) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0667) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 169:sc=-0.00413 (180deg=-0.109) USER MOD Single : A 54 TYR OH : rot 180:sc= -0.0459 USER MOD Single : A 58 THR OG1 : rot -79:sc= 1.18 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -0.104 X(o=-0.1,f=0) USER MOD Single : A 62 LYS NZ :NH3+ -130:sc= 1.25 (180deg=-0.547) USER MOD Single : A 66 TYR OH : rot 28:sc= 1.27 USER MOD Single : A 68 GLN : amide:sc= -0.0559 X(o=-0.056,f=-0.026) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 HIS : no HD1:sc= -0.0985 X(o=-0.099,f=-0.3) USER MOD Single : A 76 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 2.656 8.614 11.707 1.00 10.99 N ATOM 2 CA ALA A 2 1.775 8.762 10.547 1.00 10.20 C ATOM 3 C ALA A 2 1.964 10.153 9.950 1.00 8.74 C ATOM 4 O ALA A 2 1.780 11.157 10.646 1.00 9.00 O ATOM 5 CB ALA A 2 0.307 8.507 10.894 1.00 11.03 C ATOM 0 HA ALA A 2 2.049 8.007 9.811 1.00 10.20 H new ATOM 0 HB1 ALA A 2 -0.305 8.629 10.000 1.00 11.03 H new ATOM 0 HB2 ALA A 2 0.194 7.492 11.275 1.00 11.03 H new ATOM 0 HB3 ALA A 2 -0.016 9.218 11.655 1.00 11.03 H new ATOM 13 N LYS A 3 2.348 10.206 8.679 1.00 7.65 N ATOM 14 CA LYS A 3 2.241 11.359 7.804 1.00 6.61 C ATOM 15 C LYS A 3 1.705 10.792 6.495 1.00 5.43 C ATOM 16 O LYS A 3 1.782 9.581 6.271 1.00 5.25 O ATOM 17 CB LYS A 3 3.603 12.064 7.676 1.00 6.46 C ATOM 18 CG LYS A 3 3.560 13.483 7.071 1.00 6.63 C ATOM 19 CD LYS A 3 3.866 13.520 5.568 1.00 6.75 C ATOM 20 CE LYS A 3 5.347 13.357 5.221 1.00 7.20 C ATOM 21 NZ LYS A 3 6.096 14.619 5.356 1.00 8.20 N ATOM 0 H LYS A 3 2.764 9.401 8.211 1.00 7.65 H new ATOM 0 HA LYS A 3 1.574 12.137 8.177 1.00 6.61 H new ATOM 0 HB2 LYS A 3 4.057 12.123 8.665 1.00 6.46 H new ATOM 0 HB3 LYS A 3 4.257 11.445 7.062 1.00 6.46 H new ATOM 0 HG2 LYS A 3 2.573 13.912 7.243 1.00 6.63 H new ATOM 0 HG3 LYS A 3 4.278 14.114 7.595 1.00 6.63 H new ATOM 0 HD2 LYS A 3 3.301 12.729 5.075 1.00 6.75 H new ATOM 0 HD3 LYS A 3 3.512 14.467 5.161 1.00 6.75 H new ATOM 0 HE2 LYS A 3 5.789 12.603 5.872 1.00 7.20 H new ATOM 0 HE3 LYS A 3 5.440 12.990 4.199 1.00 7.20 H new ATOM 0 HZ1 LYS A 3 7.094 14.458 5.111 1.00 8.20 H new ATOM 0 HZ2 LYS A 3 5.692 15.332 4.716 1.00 8.20 H new ATOM 0 HZ3 LYS A 3 6.031 14.958 6.337 1.00 8.20 H new ATOM 35 N GLN A 4 1.145 11.644 5.646 1.00 5.35 N ATOM 36 CA GLN A 4 0.716 11.322 4.327 1.00 4.74 C ATOM 37 C GLN A 4 1.903 10.757 3.541 1.00 3.35 C ATOM 38 O GLN A 4 2.769 11.503 3.093 1.00 3.80 O ATOM 39 CB GLN A 4 0.109 12.593 3.727 1.00 6.09 C ATOM 40 CG GLN A 4 0.854 13.940 3.812 1.00 6.93 C ATOM 41 CD GLN A 4 0.567 14.720 5.093 1.00 8.26 C ATOM 42 OE1 GLN A 4 0.012 14.178 6.044 1.00 8.96 O ATOM 43 NE2 GLN A 4 0.982 15.974 5.163 1.00 9.10 N ATOM 0 H GLN A 4 0.978 12.621 5.888 1.00 5.35 H new ATOM 0 HA GLN A 4 -0.050 10.547 4.303 1.00 4.74 H new ATOM 0 HB2 GLN A 4 -0.072 12.393 2.671 1.00 6.09 H new ATOM 0 HB3 GLN A 4 -0.864 12.735 4.196 1.00 6.09 H new ATOM 0 HG2 GLN A 4 1.926 13.757 3.741 1.00 6.93 H new ATOM 0 HG3 GLN A 4 0.577 14.553 2.954 1.00 6.93 H new ATOM 0 HE21 GLN A 4 1.441 16.405 4.360 1.00 9.10 H new ATOM 0 HE22 GLN A 4 0.843 16.510 6.020 1.00 9.10 H new ATOM 52 N ASP A 5 1.959 9.435 3.450 1.00 2.61 N ATOM 53 CA ASP A 5 2.968 8.624 2.798 1.00 1.73 C ATOM 54 C ASP A 5 2.223 7.485 2.111 1.00 1.69 C ATOM 55 O ASP A 5 1.023 7.323 2.335 1.00 3.08 O ATOM 56 CB ASP A 5 3.907 8.080 3.880 1.00 2.82 C ATOM 57 CG ASP A 5 4.813 6.970 3.383 1.00 3.66 C ATOM 58 OD1 ASP A 5 5.449 7.146 2.320 1.00 4.28 O ATOM 59 OD2 ASP A 5 4.806 5.901 4.026 1.00 4.54 O ATOM 0 H ASP A 5 1.232 8.855 3.870 1.00 2.61 H new ATOM 0 HA ASP A 5 3.557 9.183 2.071 1.00 1.73 H new ATOM 0 HB2 ASP A 5 4.520 8.896 4.264 1.00 2.82 H new ATOM 0 HB3 ASP A 5 3.312 7.708 4.714 1.00 2.82 H new ATOM 64 N TYR A 6 2.929 6.697 1.311 1.00 0.89 N ATOM 65 CA TYR A 6 2.472 5.408 0.819 1.00 0.83 C ATOM 66 C TYR A 6 3.582 4.356 0.886 1.00 0.79 C ATOM 67 O TYR A 6 3.310 3.156 0.939 1.00 1.10 O ATOM 68 CB TYR A 6 1.937 5.572 -0.608 1.00 1.06 C ATOM 69 CG TYR A 6 0.678 6.416 -0.693 1.00 1.40 C ATOM 70 CD1 TYR A 6 -0.454 6.049 0.057 1.00 2.60 C ATOM 71 CD2 TYR A 6 0.637 7.577 -1.486 1.00 2.21 C ATOM 72 CE1 TYR A 6 -1.651 6.761 -0.076 1.00 3.31 C ATOM 73 CE2 TYR A 6 -0.553 8.322 -1.578 1.00 2.64 C ATOM 74 CZ TYR A 6 -1.712 7.880 -0.917 1.00 2.88 C ATOM 75 OH TYR A 6 -2.883 8.556 -1.079 1.00 3.70 O ATOM 0 H TYR A 6 3.861 6.945 0.978 1.00 0.89 H new ATOM 0 HA TYR A 6 1.666 5.050 1.460 1.00 0.83 H new ATOM 0 HB2 TYR A 6 2.711 6.026 -1.227 1.00 1.06 H new ATOM 0 HB3 TYR A 6 1.732 4.586 -1.026 1.00 1.06 H new ATOM 0 HD1 TYR A 6 -0.399 5.213 0.739 1.00 2.60 H new ATOM 0 HD2 TYR A 6 1.518 7.896 -2.023 1.00 2.21 H new ATOM 0 HE1 TYR A 6 -2.529 6.448 0.470 1.00 3.31 H new ATOM 0 HE2 TYR A 6 -0.576 9.234 -2.157 1.00 2.64 H new ATOM 0 HH TYR A 6 -3.630 7.991 -0.789 1.00 3.70 H new ATOM 85 N TYR A 7 4.843 4.773 0.871 1.00 0.74 N ATOM 86 CA TYR A 7 5.937 3.862 0.617 1.00 0.84 C ATOM 87 C TYR A 7 6.401 3.217 1.918 1.00 0.98 C ATOM 88 O TYR A 7 6.758 2.044 1.928 1.00 1.21 O ATOM 89 CB TYR A 7 7.054 4.596 -0.121 1.00 1.01 C ATOM 90 CG TYR A 7 6.604 5.259 -1.414 1.00 1.80 C ATOM 91 CD1 TYR A 7 6.099 6.573 -1.395 1.00 2.86 C ATOM 92 CD2 TYR A 7 6.717 4.584 -2.645 1.00 2.87 C ATOM 93 CE1 TYR A 7 5.928 7.279 -2.595 1.00 3.82 C ATOM 94 CE2 TYR A 7 6.478 5.276 -3.849 1.00 3.82 C ATOM 95 CZ TYR A 7 6.180 6.650 -3.821 1.00 4.01 C ATOM 96 OH TYR A 7 6.154 7.375 -4.973 1.00 5.08 O ATOM 0 H TYR A 7 5.127 5.739 1.033 1.00 0.74 H new ATOM 0 HA TYR A 7 5.606 3.048 -0.029 1.00 0.84 H new ATOM 0 HB2 TYR A 7 7.474 5.355 0.538 1.00 1.01 H new ATOM 0 HB3 TYR A 7 7.854 3.890 -0.345 1.00 1.01 H new ATOM 0 HD1 TYR A 7 5.843 7.038 -0.455 1.00 2.86 H new ATOM 0 HD2 TYR A 7 6.986 3.538 -2.666 1.00 2.87 H new ATOM 0 HE1 TYR A 7 5.602 8.308 -2.574 1.00 3.82 H new ATOM 0 HE2 TYR A 7 6.524 4.752 -4.792 1.00 3.82 H new ATOM 0 HH TYR A 7 6.392 8.306 -4.779 1.00 5.08 H new ATOM 106 N GLU A 8 6.389 3.929 3.045 1.00 0.97 N ATOM 107 CA GLU A 8 6.616 3.339 4.333 1.00 1.05 C ATOM 108 C GLU A 8 5.343 2.634 4.808 1.00 0.98 C ATOM 109 O GLU A 8 5.423 1.704 5.611 1.00 0.97 O ATOM 110 CB GLU A 8 7.104 4.417 5.307 1.00 1.26 C ATOM 111 CG GLU A 8 8.439 3.933 5.868 1.00 1.69 C ATOM 112 CD GLU A 8 8.962 4.754 7.020 1.00 1.92 C ATOM 113 OE1 GLU A 8 8.209 5.618 7.514 1.00 2.62 O ATOM 114 OE2 GLU A 8 10.129 4.519 7.400 1.00 2.97 O ATOM 0 H GLU A 8 6.219 4.934 3.074 1.00 0.97 H new ATOM 0 HA GLU A 8 7.396 2.579 4.277 1.00 1.05 H new ATOM 0 HB2 GLU A 8 7.223 5.373 4.797 1.00 1.26 H new ATOM 0 HB3 GLU A 8 6.381 4.570 6.108 1.00 1.26 H new ATOM 0 HG2 GLU A 8 8.329 2.899 6.194 1.00 1.69 H new ATOM 0 HG3 GLU A 8 9.179 3.938 5.068 1.00 1.69 H new ATOM 121 N ILE A 9 4.177 3.048 4.310 1.00 1.00 N ATOM 122 CA ILE A 9 2.949 2.305 4.512 1.00 1.06 C ATOM 123 C ILE A 9 3.101 0.900 3.926 1.00 1.20 C ATOM 124 O ILE A 9 2.846 -0.072 4.634 1.00 1.38 O ATOM 125 CB ILE A 9 1.710 3.051 3.988 1.00 0.97 C ATOM 126 CG1 ILE A 9 1.651 4.436 4.655 1.00 1.17 C ATOM 127 CG2 ILE A 9 0.435 2.241 4.276 1.00 0.92 C ATOM 128 CD1 ILE A 9 0.343 5.173 4.393 1.00 1.01 C ATOM 0 H ILE A 9 4.065 3.901 3.761 1.00 1.00 H new ATOM 0 HA ILE A 9 2.774 2.207 5.583 1.00 1.06 H new ATOM 0 HB ILE A 9 1.780 3.176 2.907 1.00 0.97 H new ATOM 0 HG12 ILE A 9 1.786 4.320 5.730 1.00 1.17 H new ATOM 0 HG13 ILE A 9 2.481 5.042 4.293 1.00 1.17 H new ATOM 0 HG21 ILE A 9 -0.433 2.782 3.899 1.00 0.92 H new ATOM 0 HG22 ILE A 9 0.501 1.272 3.782 1.00 0.92 H new ATOM 0 HG23 ILE A 9 0.332 2.094 5.351 1.00 0.92 H new ATOM 0 HD11 ILE A 9 0.366 6.142 4.891 1.00 1.01 H new ATOM 0 HD12 ILE A 9 0.216 5.319 3.320 1.00 1.01 H new ATOM 0 HD13 ILE A 9 -0.489 4.586 4.780 1.00 1.01 H new ATOM 140 N LEU A 10 3.532 0.765 2.664 1.00 1.22 N ATOM 141 CA LEU A 10 3.837 -0.554 2.124 1.00 1.43 C ATOM 142 C LEU A 10 5.111 -1.107 2.778 1.00 1.51 C ATOM 143 O LEU A 10 5.303 -2.315 2.877 1.00 1.93 O ATOM 144 CB LEU A 10 3.898 -0.475 0.594 1.00 1.59 C ATOM 145 CG LEU A 10 2.466 -0.594 0.039 1.00 1.18 C ATOM 146 CD1 LEU A 10 2.333 0.144 -1.290 1.00 2.11 C ATOM 147 CD2 LEU A 10 2.068 -2.062 -0.162 1.00 2.23 C ATOM 0 H LEU A 10 3.673 1.539 2.015 1.00 1.22 H new ATOM 0 HA LEU A 10 3.048 -1.266 2.365 1.00 1.43 H new ATOM 0 HB2 LEU A 10 4.348 0.467 0.281 1.00 1.59 H new ATOM 0 HB3 LEU A 10 4.525 -1.274 0.198 1.00 1.59 H new ATOM 0 HG LEU A 10 1.799 -0.141 0.773 1.00 1.18 H new ATOM 0 HD11 LEU A 10 1.313 0.045 -1.661 1.00 2.11 H new ATOM 0 HD12 LEU A 10 2.565 1.199 -1.145 1.00 2.11 H new ATOM 0 HD13 LEU A 10 3.026 -0.284 -2.015 1.00 2.11 H new ATOM 0 HD21 LEU A 10 1.052 -2.113 -0.555 1.00 2.23 H new ATOM 0 HD22 LEU A 10 2.754 -2.532 -0.867 1.00 2.23 H new ATOM 0 HD23 LEU A 10 2.115 -2.586 0.793 1.00 2.23 H new ATOM 159 N GLY A 11 5.974 -0.226 3.273 1.00 1.22 N ATOM 160 CA GLY A 11 7.081 -0.590 4.135 1.00 1.23 C ATOM 161 C GLY A 11 8.232 -1.012 3.252 1.00 1.23 C ATOM 162 O GLY A 11 8.727 -2.139 3.344 1.00 1.39 O ATOM 0 H GLY A 11 5.919 0.774 3.081 1.00 1.22 H new ATOM 0 HA2 GLY A 11 7.370 0.253 4.763 1.00 1.23 H new ATOM 0 HA3 GLY A 11 6.794 -1.402 4.803 1.00 1.23 H new ATOM 166 N VAL A 12 8.611 -0.119 2.344 1.00 1.19 N ATOM 167 CA VAL A 12 9.417 -0.430 1.186 1.00 1.22 C ATOM 168 C VAL A 12 10.042 0.873 0.686 1.00 1.47 C ATOM 169 O VAL A 12 9.718 1.957 1.182 1.00 1.61 O ATOM 170 CB VAL A 12 8.508 -1.164 0.186 1.00 1.00 C ATOM 171 CG1 VAL A 12 7.451 -0.269 -0.462 1.00 1.16 C ATOM 172 CG2 VAL A 12 9.229 -2.011 -0.852 1.00 1.04 C ATOM 0 H VAL A 12 8.355 0.867 2.402 1.00 1.19 H new ATOM 0 HA VAL A 12 10.255 -1.098 1.385 1.00 1.22 H new ATOM 0 HB VAL A 12 7.984 -1.874 0.826 1.00 1.00 H new ATOM 0 HG11 VAL A 12 6.850 -0.859 -1.154 1.00 1.16 H new ATOM 0 HG12 VAL A 12 6.807 0.152 0.310 1.00 1.16 H new ATOM 0 HG13 VAL A 12 7.942 0.539 -1.005 1.00 1.16 H new ATOM 0 HG21 VAL A 12 8.498 -2.485 -1.507 1.00 1.04 H new ATOM 0 HG22 VAL A 12 9.889 -1.377 -1.444 1.00 1.04 H new ATOM 0 HG23 VAL A 12 9.817 -2.779 -0.350 1.00 1.04 H new ATOM 182 N SER A 13 10.992 0.759 -0.237 1.00 1.63 N ATOM 183 CA SER A 13 11.774 1.909 -0.684 1.00 2.02 C ATOM 184 C SER A 13 10.860 2.983 -1.289 1.00 2.11 C ATOM 185 O SER A 13 9.803 2.681 -1.844 1.00 2.21 O ATOM 186 CB SER A 13 12.888 1.497 -1.662 1.00 2.28 C ATOM 187 OG SER A 13 14.106 2.178 -1.384 1.00 2.75 O ATOM 0 H SER A 13 11.240 -0.120 -0.691 1.00 1.63 H new ATOM 0 HA SER A 13 12.265 2.338 0.190 1.00 2.02 H new ATOM 0 HB2 SER A 13 13.049 0.421 -1.599 1.00 2.28 H new ATOM 0 HB3 SER A 13 12.575 1.713 -2.683 1.00 2.28 H new ATOM 0 HG SER A 13 14.793 1.893 -2.022 1.00 2.75 H new ATOM 193 N LYS A 14 11.292 4.240 -1.199 1.00 2.34 N ATOM 194 CA LYS A 14 10.494 5.415 -1.506 1.00 2.44 C ATOM 195 C LYS A 14 10.047 5.493 -2.956 1.00 2.51 C ATOM 196 O LYS A 14 9.122 6.246 -3.241 1.00 3.06 O ATOM 197 CB LYS A 14 11.281 6.671 -1.149 1.00 2.69 C ATOM 198 CG LYS A 14 11.287 6.847 0.371 1.00 3.03 C ATOM 199 CD LYS A 14 12.097 8.066 0.809 1.00 3.68 C ATOM 200 CE LYS A 14 11.348 9.408 0.726 1.00 5.08 C ATOM 201 NZ LYS A 14 10.903 9.800 -0.624 1.00 6.46 N ATOM 0 H LYS A 14 12.239 4.471 -0.900 1.00 2.34 H new ATOM 0 HA LYS A 14 9.587 5.337 -0.907 1.00 2.44 H new ATOM 0 HB2 LYS A 14 12.302 6.593 -1.522 1.00 2.69 H new ATOM 0 HB3 LYS A 14 10.833 7.543 -1.626 1.00 2.69 H new ATOM 0 HG2 LYS A 14 10.262 6.947 0.727 1.00 3.03 H new ATOM 0 HG3 LYS A 14 11.700 5.952 0.837 1.00 3.03 H new ATOM 0 HD2 LYS A 14 12.427 7.914 1.837 1.00 3.68 H new ATOM 0 HD3 LYS A 14 12.994 8.129 0.192 1.00 3.68 H new ATOM 0 HE2 LYS A 14 10.476 9.359 1.378 1.00 5.08 H new ATOM 0 HE3 LYS A 14 11.996 10.192 1.119 1.00 5.08 H new ATOM 0 HZ1 LYS A 14 10.790 10.833 -0.666 1.00 6.46 H new ATOM 0 HZ2 LYS A 14 11.612 9.501 -1.324 1.00 6.46 H new ATOM 0 HZ3 LYS A 14 9.993 9.343 -0.836 1.00 6.46 H new ATOM 215 N THR A 15 10.700 4.762 -3.856 1.00 2.27 N ATOM 216 CA THR A 15 10.180 4.503 -5.184 1.00 2.44 C ATOM 217 C THR A 15 10.489 3.056 -5.533 1.00 1.97 C ATOM 218 O THR A 15 11.140 2.774 -6.537 1.00 2.09 O ATOM 219 CB THR A 15 10.770 5.484 -6.201 1.00 3.17 C ATOM 220 OG1 THR A 15 12.189 5.449 -6.215 1.00 3.17 O ATOM 221 CG2 THR A 15 10.354 6.913 -5.889 1.00 3.85 C ATOM 0 H THR A 15 11.608 4.333 -3.678 1.00 2.27 H new ATOM 0 HA THR A 15 9.101 4.654 -5.210 1.00 2.44 H new ATOM 0 HB THR A 15 10.385 5.174 -7.172 1.00 3.17 H new ATOM 0 HG1 THR A 15 12.492 4.531 -6.377 1.00 3.17 H new ATOM 0 HG21 THR A 15 10.787 7.588 -6.627 1.00 3.85 H new ATOM 0 HG22 THR A 15 9.267 6.991 -5.920 1.00 3.85 H new ATOM 0 HG23 THR A 15 10.709 7.186 -4.895 1.00 3.85 H new ATOM 229 N ALA A 16 10.081 2.131 -4.668 1.00 1.63 N ATOM 230 CA ALA A 16 10.293 0.724 -4.941 1.00 1.41 C ATOM 231 C ALA A 16 9.648 0.331 -6.269 1.00 1.50 C ATOM 232 O ALA A 16 8.648 0.916 -6.689 1.00 1.72 O ATOM 233 CB ALA A 16 9.762 -0.108 -3.785 1.00 1.36 C ATOM 0 H ALA A 16 9.609 2.332 -3.786 1.00 1.63 H new ATOM 0 HA ALA A 16 11.362 0.530 -5.034 1.00 1.41 H new ATOM 0 HB1 ALA A 16 9.923 -1.166 -3.994 1.00 1.36 H new ATOM 0 HB2 ALA A 16 10.286 0.165 -2.869 1.00 1.36 H new ATOM 0 HB3 ALA A 16 8.695 0.079 -3.662 1.00 1.36 H new ATOM 239 N GLU A 17 10.254 -0.636 -6.946 1.00 1.52 N ATOM 240 CA GLU A 17 9.761 -1.206 -8.176 1.00 1.70 C ATOM 241 C GLU A 17 8.382 -1.800 -7.893 1.00 1.52 C ATOM 242 O GLU A 17 8.214 -2.439 -6.857 1.00 1.38 O ATOM 243 CB GLU A 17 10.795 -2.258 -8.596 1.00 1.91 C ATOM 244 CG GLU A 17 10.839 -2.451 -10.104 1.00 2.25 C ATOM 245 CD GLU A 17 12.082 -3.214 -10.485 1.00 2.86 C ATOM 246 OE1 GLU A 17 13.185 -2.657 -10.328 1.00 3.59 O ATOM 247 OE2 GLU A 17 11.972 -4.373 -10.915 1.00 3.65 O ATOM 0 H GLU A 17 11.132 -1.054 -6.636 1.00 1.52 H new ATOM 0 HA GLU A 17 9.641 -0.486 -8.986 1.00 1.70 H new ATOM 0 HB2 GLU A 17 11.781 -1.958 -8.241 1.00 1.91 H new ATOM 0 HB3 GLU A 17 10.559 -3.208 -8.117 1.00 1.91 H new ATOM 0 HG2 GLU A 17 9.953 -2.992 -10.437 1.00 2.25 H new ATOM 0 HG3 GLU A 17 10.828 -1.483 -10.604 1.00 2.25 H new ATOM 254 N GLU A 18 7.403 -1.631 -8.783 1.00 1.54 N ATOM 255 CA GLU A 18 6.069 -2.198 -8.590 1.00 1.45 C ATOM 256 C GLU A 18 6.193 -3.706 -8.349 1.00 1.37 C ATOM 257 O GLU A 18 5.506 -4.290 -7.515 1.00 1.28 O ATOM 258 CB GLU A 18 5.217 -1.955 -9.842 1.00 1.64 C ATOM 259 CG GLU A 18 3.728 -1.749 -9.578 1.00 2.39 C ATOM 260 CD GLU A 18 3.021 -1.621 -10.907 1.00 3.36 C ATOM 261 OE1 GLU A 18 3.132 -0.547 -11.530 1.00 3.51 O ATOM 262 OE2 GLU A 18 2.454 -2.632 -11.364 1.00 4.88 O ATOM 0 H GLU A 18 7.511 -1.103 -9.649 1.00 1.54 H new ATOM 0 HA GLU A 18 5.594 -1.723 -7.732 1.00 1.45 H new ATOM 0 HB2 GLU A 18 5.603 -1.078 -10.362 1.00 1.64 H new ATOM 0 HB3 GLU A 18 5.337 -2.803 -10.516 1.00 1.64 H new ATOM 0 HG2 GLU A 18 3.323 -2.589 -9.013 1.00 2.39 H new ATOM 0 HG3 GLU A 18 3.570 -0.854 -8.977 1.00 2.39 H new ATOM 269 N ARG A 19 7.104 -4.330 -9.091 1.00 1.46 N ATOM 270 CA ARG A 19 7.478 -5.724 -8.924 1.00 1.46 C ATOM 271 C ARG A 19 7.746 -6.060 -7.448 1.00 1.36 C ATOM 272 O ARG A 19 7.367 -7.132 -6.977 1.00 1.41 O ATOM 273 CB ARG A 19 8.720 -5.990 -9.781 1.00 1.58 C ATOM 274 CG ARG A 19 8.830 -7.464 -10.194 1.00 1.80 C ATOM 275 CD ARG A 19 10.233 -7.767 -10.738 1.00 2.52 C ATOM 276 NE ARG A 19 10.779 -6.655 -11.531 1.00 3.12 N ATOM 277 CZ ARG A 19 10.396 -6.234 -12.744 1.00 3.76 C ATOM 278 NH1 ARG A 19 9.508 -6.933 -13.453 1.00 4.29 N ATOM 279 NH2 ARG A 19 10.888 -5.090 -13.207 1.00 5.04 N ATOM 0 H ARG A 19 7.613 -3.865 -9.843 1.00 1.46 H new ATOM 0 HA ARG A 19 6.657 -6.364 -9.247 1.00 1.46 H new ATOM 0 HB2 ARG A 19 8.685 -5.365 -10.674 1.00 1.58 H new ATOM 0 HB3 ARG A 19 9.612 -5.702 -9.225 1.00 1.58 H new ATOM 0 HG2 ARG A 19 8.620 -8.104 -9.337 1.00 1.80 H new ATOM 0 HG3 ARG A 19 8.082 -7.692 -10.954 1.00 1.80 H new ATOM 0 HD2 ARG A 19 10.904 -7.980 -9.906 1.00 2.52 H new ATOM 0 HD3 ARG A 19 10.195 -8.665 -11.355 1.00 2.52 H new ATOM 0 HE ARG A 19 11.547 -6.138 -11.103 1.00 3.12 H new ATOM 0 HH11 ARG A 19 9.116 -7.794 -13.072 1.00 4.29 H new ATOM 0 HH12 ARG A 19 9.221 -6.606 -14.376 1.00 4.29 H new ATOM 0 HH21 ARG A 19 11.544 -4.551 -12.642 1.00 5.04 H new ATOM 0 HH22 ARG A 19 10.610 -4.751 -14.128 1.00 5.04 H new ATOM 293 N GLU A 20 8.414 -5.161 -6.721 1.00 1.27 N ATOM 294 CA GLU A 20 8.674 -5.307 -5.300 1.00 1.17 C ATOM 295 C GLU A 20 7.453 -4.862 -4.487 1.00 1.10 C ATOM 296 O GLU A 20 7.149 -5.475 -3.470 1.00 1.03 O ATOM 297 CB GLU A 20 9.934 -4.536 -4.896 1.00 1.21 C ATOM 298 CG GLU A 20 10.284 -4.812 -3.429 1.00 1.19 C ATOM 299 CD GLU A 20 11.640 -4.264 -3.073 1.00 1.39 C ATOM 300 OE1 GLU A 20 11.787 -3.029 -3.076 1.00 2.35 O ATOM 301 OE2 GLU A 20 12.558 -5.075 -2.830 1.00 2.13 O ATOM 0 H GLU A 20 8.792 -4.300 -7.116 1.00 1.27 H new ATOM 0 HA GLU A 20 8.854 -6.360 -5.083 1.00 1.17 H new ATOM 0 HB2 GLU A 20 10.767 -4.827 -5.536 1.00 1.21 H new ATOM 0 HB3 GLU A 20 9.777 -3.468 -5.044 1.00 1.21 H new ATOM 0 HG2 GLU A 20 9.529 -4.364 -2.783 1.00 1.19 H new ATOM 0 HG3 GLU A 20 10.265 -5.886 -3.245 1.00 1.19 H new ATOM 308 N ILE A 21 6.723 -3.833 -4.915 1.00 1.12 N ATOM 309 CA ILE A 21 5.482 -3.438 -4.256 1.00 1.07 C ATOM 310 C ILE A 21 4.533 -4.638 -4.156 1.00 1.01 C ATOM 311 O ILE A 21 3.847 -4.804 -3.150 1.00 0.95 O ATOM 312 CB ILE A 21 4.843 -2.236 -4.975 1.00 1.08 C ATOM 313 CG1 ILE A 21 5.705 -0.966 -4.909 1.00 1.16 C ATOM 314 CG2 ILE A 21 3.441 -1.935 -4.445 1.00 0.99 C ATOM 315 CD1 ILE A 21 6.049 -0.576 -3.472 1.00 1.31 C ATOM 0 H ILE A 21 6.972 -3.257 -5.719 1.00 1.12 H new ATOM 0 HA ILE A 21 5.701 -3.113 -3.239 1.00 1.07 H new ATOM 0 HB ILE A 21 4.771 -2.533 -6.021 1.00 1.08 H new ATOM 0 HG12 ILE A 21 6.625 -1.124 -5.471 1.00 1.16 H new ATOM 0 HG13 ILE A 21 5.175 -0.144 -5.390 1.00 1.16 H new ATOM 0 HG21 ILE A 21 3.026 -1.080 -4.979 1.00 0.99 H new ATOM 0 HG22 ILE A 21 2.800 -2.804 -4.597 1.00 0.99 H new ATOM 0 HG23 ILE A 21 3.496 -1.706 -3.381 1.00 0.99 H new ATOM 0 HD11 ILE A 21 6.659 0.327 -3.476 1.00 1.31 H new ATOM 0 HD12 ILE A 21 5.130 -0.391 -2.915 1.00 1.31 H new ATOM 0 HD13 ILE A 21 6.603 -1.386 -2.998 1.00 1.31 H new ATOM 327 N ARG A 22 4.545 -5.525 -5.155 1.00 1.10 N ATOM 328 CA ARG A 22 3.853 -6.803 -5.089 1.00 1.15 C ATOM 329 C ARG A 22 4.293 -7.554 -3.824 1.00 0.90 C ATOM 330 O ARG A 22 3.464 -8.006 -3.034 1.00 0.83 O ATOM 331 CB ARG A 22 4.182 -7.638 -6.337 1.00 1.41 C ATOM 332 CG ARG A 22 2.945 -8.083 -7.114 1.00 1.66 C ATOM 333 CD ARG A 22 2.427 -6.969 -8.031 1.00 1.56 C ATOM 334 NE ARG A 22 1.389 -7.507 -8.935 1.00 2.01 N ATOM 335 CZ ARG A 22 0.122 -7.083 -9.044 1.00 2.06 C ATOM 336 NH1 ARG A 22 -0.342 -6.154 -8.211 1.00 2.91 N ATOM 337 NH2 ARG A 22 -0.676 -7.574 -9.989 1.00 2.51 N ATOM 0 H ARG A 22 5.039 -5.370 -6.034 1.00 1.10 H new ATOM 0 HA ARG A 22 2.777 -6.633 -5.052 1.00 1.15 H new ATOM 0 HB2 ARG A 22 4.825 -7.055 -6.996 1.00 1.41 H new ATOM 0 HB3 ARG A 22 4.749 -8.519 -6.036 1.00 1.41 H new ATOM 0 HG2 ARG A 22 3.185 -8.964 -7.710 1.00 1.66 H new ATOM 0 HG3 ARG A 22 2.161 -8.375 -6.416 1.00 1.66 H new ATOM 0 HD2 ARG A 22 2.016 -6.155 -7.434 1.00 1.56 H new ATOM 0 HD3 ARG A 22 3.249 -6.553 -8.613 1.00 1.56 H new ATOM 0 HE ARG A 22 1.665 -8.281 -9.539 1.00 2.01 H new ATOM 0 HH11 ARG A 22 0.266 -5.765 -7.490 1.00 2.91 H new ATOM 0 HH12 ARG A 22 -1.306 -5.831 -8.293 1.00 2.91 H new ATOM 0 HH21 ARG A 22 -0.325 -8.279 -10.638 1.00 2.51 H new ATOM 0 HH22 ARG A 22 -1.639 -7.246 -10.065 1.00 2.51 H new ATOM 351 N LYS A 23 5.606 -7.709 -3.639 1.00 0.88 N ATOM 352 CA LYS A 23 6.165 -8.387 -2.491 1.00 0.78 C ATOM 353 C LYS A 23 5.721 -7.709 -1.202 1.00 0.68 C ATOM 354 O LYS A 23 5.321 -8.406 -0.274 1.00 0.71 O ATOM 355 CB LYS A 23 7.691 -8.499 -2.530 1.00 0.82 C ATOM 356 CG LYS A 23 8.174 -9.702 -3.341 1.00 1.35 C ATOM 357 CD LYS A 23 7.720 -9.612 -4.801 1.00 1.06 C ATOM 358 CE LYS A 23 8.324 -10.679 -5.730 1.00 1.46 C ATOM 359 NZ LYS A 23 9.620 -11.206 -5.250 1.00 2.47 N ATOM 0 H LYS A 23 6.308 -7.361 -4.293 1.00 0.88 H new ATOM 0 HA LYS A 23 5.779 -9.406 -2.524 1.00 0.78 H new ATOM 0 HB2 LYS A 23 8.107 -7.587 -2.958 1.00 0.82 H new ATOM 0 HB3 LYS A 23 8.072 -8.576 -1.512 1.00 0.82 H new ATOM 0 HG2 LYS A 23 9.262 -9.757 -3.300 1.00 1.35 H new ATOM 0 HG3 LYS A 23 7.791 -10.620 -2.896 1.00 1.35 H new ATOM 0 HD2 LYS A 23 6.634 -9.694 -4.835 1.00 1.06 H new ATOM 0 HD3 LYS A 23 7.978 -8.626 -5.187 1.00 1.06 H new ATOM 0 HE2 LYS A 23 7.619 -11.504 -5.831 1.00 1.46 H new ATOM 0 HE3 LYS A 23 8.459 -10.252 -6.724 1.00 1.46 H new ATOM 0 HZ1 LYS A 23 10.039 -11.816 -5.981 1.00 2.47 H new ATOM 0 HZ2 LYS A 23 10.264 -10.414 -5.050 1.00 2.47 H new ATOM 0 HZ3 LYS A 23 9.470 -11.758 -4.382 1.00 2.47 H new ATOM 373 N ALA A 24 5.827 -6.380 -1.140 1.00 0.70 N ATOM 374 CA ALA A 24 5.438 -5.615 0.031 1.00 0.69 C ATOM 375 C ALA A 24 4.004 -5.959 0.389 1.00 0.62 C ATOM 376 O ALA A 24 3.735 -6.450 1.476 1.00 0.67 O ATOM 377 CB ALA A 24 5.561 -4.109 -0.218 1.00 0.89 C ATOM 0 H ALA A 24 6.186 -5.809 -1.905 1.00 0.70 H new ATOM 0 HA ALA A 24 6.107 -5.872 0.853 1.00 0.69 H new ATOM 0 HB1 ALA A 24 5.262 -3.566 0.679 1.00 0.89 H new ATOM 0 HB2 ALA A 24 6.594 -3.864 -0.463 1.00 0.89 H new ATOM 0 HB3 ALA A 24 4.914 -3.823 -1.047 1.00 0.89 H new ATOM 383 N TYR A 25 3.089 -5.736 -0.548 1.00 0.61 N ATOM 384 CA TYR A 25 1.673 -5.955 -0.344 1.00 0.60 C ATOM 385 C TYR A 25 1.411 -7.377 0.142 1.00 0.61 C ATOM 386 O TYR A 25 0.664 -7.595 1.092 1.00 0.61 O ATOM 387 CB TYR A 25 0.954 -5.680 -1.664 1.00 0.73 C ATOM 388 CG TYR A 25 -0.552 -5.707 -1.562 1.00 0.63 C ATOM 389 CD1 TYR A 25 -1.263 -6.907 -1.722 1.00 1.76 C ATOM 390 CD2 TYR A 25 -1.245 -4.516 -1.309 1.00 1.73 C ATOM 391 CE1 TYR A 25 -2.669 -6.893 -1.734 1.00 1.69 C ATOM 392 CE2 TYR A 25 -2.646 -4.507 -1.268 1.00 2.09 C ATOM 393 CZ TYR A 25 -3.358 -5.689 -1.520 1.00 1.22 C ATOM 394 OH TYR A 25 -4.719 -5.669 -1.565 1.00 1.62 O ATOM 0 H TYR A 25 3.319 -5.394 -1.481 1.00 0.61 H new ATOM 0 HA TYR A 25 1.296 -5.281 0.425 1.00 0.60 H new ATOM 0 HB2 TYR A 25 1.265 -4.705 -2.038 1.00 0.73 H new ATOM 0 HB3 TYR A 25 1.271 -6.420 -2.399 1.00 0.73 H new ATOM 0 HD1 TYR A 25 -0.731 -7.840 -1.836 1.00 1.76 H new ATOM 0 HD2 TYR A 25 -0.697 -3.600 -1.145 1.00 1.73 H new ATOM 0 HE1 TYR A 25 -3.218 -7.807 -1.908 1.00 1.69 H new ATOM 0 HE2 TYR A 25 -3.176 -3.593 -1.043 1.00 2.09 H new ATOM 0 HH TYR A 25 -5.077 -5.706 -0.653 1.00 1.62 H new ATOM 404 N LYS A 26 2.004 -8.360 -0.529 1.00 0.67 N ATOM 405 CA LYS A 26 1.804 -9.755 -0.209 1.00 0.76 C ATOM 406 C LYS A 26 2.314 -10.059 1.205 1.00 0.78 C ATOM 407 O LYS A 26 1.619 -10.677 2.010 1.00 0.88 O ATOM 408 CB LYS A 26 2.453 -10.600 -1.314 1.00 0.84 C ATOM 409 CG LYS A 26 1.938 -12.043 -1.367 1.00 1.90 C ATOM 410 CD LYS A 26 2.526 -12.994 -0.317 1.00 2.97 C ATOM 411 CE LYS A 26 4.047 -13.156 -0.463 1.00 3.81 C ATOM 412 NZ LYS A 26 4.575 -14.226 0.405 1.00 5.51 N ATOM 0 H LYS A 26 2.638 -8.202 -1.312 1.00 0.67 H new ATOM 0 HA LYS A 26 0.745 -10.012 -0.186 1.00 0.76 H new ATOM 0 HB2 LYS A 26 2.272 -10.123 -2.277 1.00 0.84 H new ATOM 0 HB3 LYS A 26 3.532 -10.614 -1.162 1.00 0.84 H new ATOM 0 HG2 LYS A 26 0.854 -12.028 -1.251 1.00 1.90 H new ATOM 0 HG3 LYS A 26 2.147 -12.449 -2.357 1.00 1.90 H new ATOM 0 HD2 LYS A 26 2.297 -12.617 0.680 1.00 2.97 H new ATOM 0 HD3 LYS A 26 2.049 -13.970 -0.406 1.00 2.97 H new ATOM 0 HE2 LYS A 26 4.290 -13.379 -1.502 1.00 3.81 H new ATOM 0 HE3 LYS A 26 4.537 -12.214 -0.216 1.00 3.81 H new ATOM 0 HZ1 LYS A 26 5.397 -13.870 0.933 1.00 5.51 H new ATOM 0 HZ2 LYS A 26 3.837 -14.526 1.074 1.00 5.51 H new ATOM 0 HZ3 LYS A 26 4.863 -15.037 -0.179 1.00 5.51 H new ATOM 426 N ARG A 27 3.545 -9.649 1.505 1.00 0.75 N ATOM 427 CA ARG A 27 4.150 -9.837 2.813 1.00 0.84 C ATOM 428 C ARG A 27 3.257 -9.195 3.874 1.00 0.85 C ATOM 429 O ARG A 27 2.935 -9.838 4.866 1.00 0.96 O ATOM 430 CB ARG A 27 5.561 -9.222 2.818 1.00 0.95 C ATOM 431 CG ARG A 27 6.329 -9.498 4.120 1.00 1.74 C ATOM 432 CD ARG A 27 6.957 -10.897 4.097 1.00 2.65 C ATOM 433 NE ARG A 27 6.988 -11.514 5.432 1.00 3.69 N ATOM 434 CZ ARG A 27 7.148 -12.828 5.632 1.00 5.27 C ATOM 435 NH1 ARG A 27 7.531 -13.610 4.621 1.00 6.03 N ATOM 436 NH2 ARG A 27 6.907 -13.366 6.823 1.00 6.49 N ATOM 0 H ARG A 27 4.152 -9.173 0.838 1.00 0.75 H new ATOM 0 HA ARG A 27 4.244 -10.899 3.040 1.00 0.84 H new ATOM 0 HB2 ARG A 27 6.128 -9.620 1.976 1.00 0.95 H new ATOM 0 HB3 ARG A 27 5.483 -8.145 2.669 1.00 0.95 H new ATOM 0 HG2 ARG A 27 7.108 -8.747 4.254 1.00 1.74 H new ATOM 0 HG3 ARG A 27 5.653 -9.412 4.971 1.00 1.74 H new ATOM 0 HD2 ARG A 27 6.393 -11.535 3.417 1.00 2.65 H new ATOM 0 HD3 ARG A 27 7.972 -10.831 3.705 1.00 2.65 H new ATOM 0 HE ARG A 27 6.882 -10.910 6.247 1.00 3.69 H new ATOM 0 HH11 ARG A 27 7.701 -13.206 3.700 1.00 6.03 H new ATOM 0 HH12 ARG A 27 7.654 -14.612 4.769 1.00 6.03 H new ATOM 0 HH21 ARG A 27 6.597 -12.777 7.596 1.00 6.49 H new ATOM 0 HH22 ARG A 27 7.032 -14.368 6.965 1.00 6.49 H new ATOM 450 N LEU A 28 2.850 -7.945 3.658 1.00 0.79 N ATOM 451 CA LEU A 28 1.969 -7.204 4.542 1.00 0.81 C ATOM 452 C LEU A 28 0.693 -7.994 4.787 1.00 0.84 C ATOM 453 O LEU A 28 0.315 -8.221 5.934 1.00 1.03 O ATOM 454 CB LEU A 28 1.645 -5.829 3.943 1.00 0.83 C ATOM 455 CG LEU A 28 2.478 -4.732 4.611 1.00 0.96 C ATOM 456 CD1 LEU A 28 2.525 -3.489 3.730 1.00 1.65 C ATOM 457 CD2 LEU A 28 1.865 -4.344 5.959 1.00 1.19 C ATOM 0 H LEU A 28 3.136 -7.410 2.838 1.00 0.79 H new ATOM 0 HA LEU A 28 2.474 -7.052 5.496 1.00 0.81 H new ATOM 0 HB2 LEU A 28 1.842 -5.839 2.871 1.00 0.83 H new ATOM 0 HB3 LEU A 28 0.584 -5.614 4.070 1.00 0.83 H new ATOM 0 HG LEU A 28 3.486 -5.121 4.759 1.00 0.96 H new ATOM 0 HD11 LEU A 28 3.121 -2.719 4.219 1.00 1.65 H new ATOM 0 HD12 LEU A 28 2.975 -3.741 2.770 1.00 1.65 H new ATOM 0 HD13 LEU A 28 1.513 -3.118 3.570 1.00 1.65 H new ATOM 0 HD21 LEU A 28 2.468 -3.563 6.422 1.00 1.19 H new ATOM 0 HD22 LEU A 28 0.851 -3.976 5.805 1.00 1.19 H new ATOM 0 HD23 LEU A 28 1.839 -5.217 6.611 1.00 1.19 H new ATOM 469 N ALA A 29 0.044 -8.449 3.718 1.00 0.79 N ATOM 470 CA ALA A 29 -1.170 -9.231 3.844 1.00 1.01 C ATOM 471 C ALA A 29 -0.916 -10.418 4.763 1.00 1.27 C ATOM 472 O ALA A 29 -1.739 -10.708 5.622 1.00 1.53 O ATOM 473 CB ALA A 29 -1.662 -9.690 2.474 1.00 1.07 C ATOM 0 H ALA A 29 0.344 -8.286 2.757 1.00 0.79 H new ATOM 0 HA ALA A 29 -1.952 -8.610 4.281 1.00 1.01 H new ATOM 0 HB1 ALA A 29 -2.574 -10.275 2.592 1.00 1.07 H new ATOM 0 HB2 ALA A 29 -1.867 -8.820 1.851 1.00 1.07 H new ATOM 0 HB3 ALA A 29 -0.896 -10.304 1.999 1.00 1.07 H new ATOM 479 N MET A 30 0.235 -11.075 4.617 1.00 1.30 N ATOM 480 CA MET A 30 0.648 -12.182 5.458 1.00 1.63 C ATOM 481 C MET A 30 1.203 -11.765 6.832 1.00 1.94 C ATOM 482 O MET A 30 1.379 -12.632 7.688 1.00 2.54 O ATOM 483 CB MET A 30 1.614 -13.085 4.682 1.00 1.66 C ATOM 484 CG MET A 30 0.858 -13.793 3.545 1.00 2.04 C ATOM 485 SD MET A 30 1.832 -14.909 2.511 1.00 2.74 S ATOM 486 CE MET A 30 2.481 -16.040 3.755 1.00 3.37 C ATOM 0 H MET A 30 0.915 -10.842 3.894 1.00 1.30 H new ATOM 0 HA MET A 30 -0.250 -12.749 5.704 1.00 1.63 H new ATOM 0 HB2 MET A 30 2.433 -12.493 4.274 1.00 1.66 H new ATOM 0 HB3 MET A 30 2.057 -13.822 5.352 1.00 1.66 H new ATOM 0 HG2 MET A 30 0.036 -14.361 3.982 1.00 2.04 H new ATOM 0 HG3 MET A 30 0.414 -13.032 2.903 1.00 2.04 H new ATOM 0 HE1 MET A 30 2.892 -16.923 3.265 1.00 3.37 H new ATOM 0 HE2 MET A 30 3.266 -15.543 4.325 1.00 3.37 H new ATOM 0 HE3 MET A 30 1.678 -16.340 4.428 1.00 3.37 H new ATOM 496 N LYS A 31 1.479 -10.483 7.081 1.00 1.64 N ATOM 497 CA LYS A 31 1.978 -9.987 8.348 1.00 1.95 C ATOM 498 C LYS A 31 0.803 -9.914 9.316 1.00 2.10 C ATOM 499 O LYS A 31 0.645 -10.762 10.192 1.00 2.26 O ATOM 500 CB LYS A 31 2.659 -8.616 8.127 1.00 1.85 C ATOM 501 CG LYS A 31 2.930 -7.768 9.379 1.00 1.94 C ATOM 502 CD LYS A 31 3.558 -6.420 9.001 1.00 2.78 C ATOM 503 CE LYS A 31 3.321 -5.375 10.097 1.00 3.50 C ATOM 504 NZ LYS A 31 3.959 -5.753 11.370 1.00 3.97 N ATOM 0 H LYS A 31 1.356 -9.749 6.384 1.00 1.64 H new ATOM 0 HA LYS A 31 2.732 -10.648 8.775 1.00 1.95 H new ATOM 0 HB2 LYS A 31 3.609 -8.786 7.620 1.00 1.85 H new ATOM 0 HB3 LYS A 31 2.036 -8.032 7.450 1.00 1.85 H new ATOM 0 HG2 LYS A 31 1.998 -7.601 9.919 1.00 1.94 H new ATOM 0 HG3 LYS A 31 3.596 -8.308 10.052 1.00 1.94 H new ATOM 0 HD2 LYS A 31 4.629 -6.546 8.840 1.00 2.78 H new ATOM 0 HD3 LYS A 31 3.133 -6.068 8.061 1.00 2.78 H new ATOM 0 HE2 LYS A 31 3.711 -4.411 9.769 1.00 3.50 H new ATOM 0 HE3 LYS A 31 2.249 -5.250 10.252 1.00 3.50 H new ATOM 0 HZ1 LYS A 31 3.788 -5.011 12.078 1.00 3.97 H new ATOM 0 HZ2 LYS A 31 3.557 -6.651 11.706 1.00 3.97 H new ATOM 0 HZ3 LYS A 31 4.983 -5.864 11.226 1.00 3.97 H new ATOM 518 N TYR A 32 -0.041 -8.898 9.149 1.00 2.27 N ATOM 519 CA TYR A 32 -1.105 -8.612 10.105 1.00 2.71 C ATOM 520 C TYR A 32 -2.231 -9.636 9.946 1.00 2.91 C ATOM 521 O TYR A 32 -2.876 -10.005 10.928 1.00 3.92 O ATOM 522 CB TYR A 32 -1.580 -7.159 9.968 1.00 2.70 C ATOM 523 CG TYR A 32 -2.176 -6.812 8.622 1.00 1.67 C ATOM 524 CD1 TYR A 32 -3.528 -7.090 8.367 1.00 2.07 C ATOM 525 CD2 TYR A 32 -1.360 -6.327 7.587 1.00 2.79 C ATOM 526 CE1 TYR A 32 -4.023 -7.036 7.053 1.00 3.29 C ATOM 527 CE2 TYR A 32 -1.862 -6.266 6.279 1.00 3.39 C ATOM 528 CZ TYR A 32 -3.176 -6.662 6.003 1.00 3.63 C ATOM 529 OH TYR A 32 -3.612 -6.715 4.716 1.00 5.26 O ATOM 0 H TYR A 32 -0.007 -8.257 8.356 1.00 2.27 H new ATOM 0 HA TYR A 32 -0.726 -8.710 11.122 1.00 2.71 H new ATOM 0 HB2 TYR A 32 -2.322 -6.960 10.741 1.00 2.70 H new ATOM 0 HB3 TYR A 32 -0.736 -6.496 10.158 1.00 2.70 H new ATOM 0 HD1 TYR A 32 -4.189 -7.346 9.182 1.00 2.07 H new ATOM 0 HD2 TYR A 32 -0.351 -6.003 7.797 1.00 2.79 H new ATOM 0 HE1 TYR A 32 -5.055 -7.283 6.853 1.00 3.29 H new ATOM 0 HE2 TYR A 32 -1.230 -5.911 5.478 1.00 3.39 H new ATOM 0 HH TYR A 32 -4.540 -6.404 4.672 1.00 5.26 H new ATOM 539 N HIS A 33 -2.403 -10.096 8.706 1.00 2.40 N ATOM 540 CA HIS A 33 -3.137 -11.255 8.255 1.00 2.57 C ATOM 541 C HIS A 33 -4.291 -11.679 9.154 1.00 2.82 C ATOM 542 O HIS A 33 -4.109 -12.520 10.038 1.00 3.01 O ATOM 543 CB HIS A 33 -2.113 -12.364 8.064 1.00 2.98 C ATOM 544 CG HIS A 33 -2.530 -13.422 7.082 1.00 3.24 C ATOM 545 ND1 HIS A 33 -2.937 -13.192 5.787 1.00 3.71 N ATOM 546 CD2 HIS A 33 -2.211 -14.743 7.175 1.00 4.16 C ATOM 547 CE1 HIS A 33 -2.860 -14.352 5.119 1.00 4.16 C ATOM 548 NE2 HIS A 33 -2.425 -15.340 5.927 1.00 4.45 N ATOM 0 H HIS A 33 -1.982 -9.605 7.917 1.00 2.40 H new ATOM 0 HA HIS A 33 -3.645 -11.009 7.323 1.00 2.57 H new ATOM 0 HB2 HIS A 33 -1.174 -11.923 7.730 1.00 2.98 H new ATOM 0 HB3 HIS A 33 -1.919 -12.834 9.028 1.00 2.98 H new ATOM 0 HD1 HIS A 33 -3.243 -12.298 5.404 1.00 3.71 H new ATOM 0 HD2 HIS A 33 -1.853 -15.245 8.062 1.00 4.16 H new ATOM 0 HE1 HIS A 33 -3.112 -14.478 4.076 1.00 4.16 H new ATOM 556 N PRO A 34 -5.490 -11.128 8.930 1.00 3.10 N ATOM 557 CA PRO A 34 -6.671 -11.627 9.578 1.00 3.36 C ATOM 558 C PRO A 34 -6.994 -12.987 8.959 1.00 3.21 C ATOM 559 O PRO A 34 -6.677 -14.021 9.543 1.00 4.36 O ATOM 560 CB PRO A 34 -7.747 -10.560 9.340 1.00 3.93 C ATOM 561 CG PRO A 34 -7.304 -9.819 8.075 1.00 4.07 C ATOM 562 CD PRO A 34 -5.798 -10.063 7.991 1.00 3.47 C ATOM 0 HA PRO A 34 -6.575 -11.790 10.651 1.00 3.36 H new ATOM 0 HB2 PRO A 34 -8.729 -11.014 9.207 1.00 3.93 H new ATOM 0 HB3 PRO A 34 -7.822 -9.880 10.189 1.00 3.93 H new ATOM 0 HG2 PRO A 34 -7.817 -10.201 7.192 1.00 4.07 H new ATOM 0 HG3 PRO A 34 -7.530 -8.755 8.140 1.00 4.07 H new ATOM 0 HD2 PRO A 34 -5.508 -10.345 6.979 1.00 3.47 H new ATOM 0 HD3 PRO A 34 -5.246 -9.157 8.240 1.00 3.47 H new ATOM 570 N ASP A 35 -7.606 -12.954 7.772 1.00 3.00 N ATOM 571 CA ASP A 35 -8.319 -14.040 7.127 1.00 3.55 C ATOM 572 C ASP A 35 -9.308 -14.678 8.097 1.00 3.31 C ATOM 573 O ASP A 35 -8.923 -15.441 8.973 1.00 3.95 O ATOM 574 CB ASP A 35 -7.400 -15.025 6.392 1.00 4.41 C ATOM 575 CG ASP A 35 -7.028 -14.514 5.016 1.00 6.23 C ATOM 576 OD1 ASP A 35 -7.927 -14.074 4.271 1.00 7.20 O ATOM 577 OD2 ASP A 35 -5.831 -14.533 4.667 1.00 7.29 O ATOM 0 H ASP A 35 -7.612 -12.106 7.205 1.00 3.00 H new ATOM 0 HA ASP A 35 -8.914 -13.620 6.316 1.00 3.55 H new ATOM 0 HB2 ASP A 35 -6.495 -15.187 6.978 1.00 4.41 H new ATOM 0 HB3 ASP A 35 -7.898 -15.990 6.301 1.00 4.41 H new ATOM 582 N ARG A 36 -10.581 -14.309 7.944 1.00 3.37 N ATOM 583 CA ARG A 36 -11.685 -14.514 8.877 1.00 3.18 C ATOM 584 C ARG A 36 -11.216 -14.139 10.286 1.00 2.75 C ATOM 585 O ARG A 36 -11.246 -14.968 11.198 1.00 3.41 O ATOM 586 CB ARG A 36 -12.283 -15.935 8.848 1.00 3.84 C ATOM 587 CG ARG A 36 -11.271 -17.086 8.869 1.00 4.42 C ATOM 588 CD ARG A 36 -11.941 -18.430 9.154 1.00 5.14 C ATOM 589 NE ARG A 36 -10.910 -19.413 9.524 1.00 5.31 N ATOM 590 CZ ARG A 36 -10.835 -20.067 10.691 1.00 5.52 C ATOM 591 NH1 ARG A 36 -11.915 -20.207 11.458 1.00 5.96 N ATOM 592 NH2 ARG A 36 -9.658 -20.560 11.063 1.00 6.03 N ATOM 0 H ARG A 36 -10.887 -13.823 7.101 1.00 3.37 H new ATOM 0 HA ARG A 36 -12.501 -13.865 8.560 1.00 3.18 H new ATOM 0 HB2 ARG A 36 -12.949 -16.046 9.704 1.00 3.84 H new ATOM 0 HB3 ARG A 36 -12.897 -16.032 7.952 1.00 3.84 H new ATOM 0 HG2 ARG A 36 -10.756 -17.134 7.910 1.00 4.42 H new ATOM 0 HG3 ARG A 36 -10.514 -16.890 9.628 1.00 4.42 H new ATOM 0 HD2 ARG A 36 -12.667 -18.325 9.960 1.00 5.14 H new ATOM 0 HD3 ARG A 36 -12.488 -18.771 8.275 1.00 5.14 H new ATOM 0 HE ARG A 36 -10.189 -19.614 8.831 1.00 5.31 H new ATOM 0 HH11 ARG A 36 -12.808 -19.815 11.158 1.00 5.96 H new ATOM 0 HH12 ARG A 36 -11.849 -20.706 12.345 1.00 5.96 H new ATOM 0 HH21 ARG A 36 -8.841 -20.436 10.465 1.00 6.03 H new ATOM 0 HH22 ARG A 36 -9.572 -21.062 11.947 1.00 6.03 H new ATOM 606 N ASN A 37 -10.796 -12.892 10.488 1.00 2.39 N ATOM 607 CA ASN A 37 -10.396 -12.422 11.812 1.00 2.49 C ATOM 608 C ASN A 37 -11.023 -11.075 12.048 1.00 2.60 C ATOM 609 O ASN A 37 -10.375 -10.065 11.791 1.00 3.31 O ATOM 610 CB ASN A 37 -8.872 -12.333 11.977 1.00 3.34 C ATOM 611 CG ASN A 37 -8.475 -12.829 13.358 1.00 5.05 C ATOM 612 OD1 ASN A 37 -7.929 -13.920 13.480 1.00 6.57 O ATOM 613 ND2 ASN A 37 -8.763 -12.084 14.417 1.00 5.55 N ATOM 0 H ASN A 37 -10.724 -12.189 9.752 1.00 2.39 H new ATOM 0 HA ASN A 37 -10.742 -13.147 12.549 1.00 2.49 H new ATOM 0 HB2 ASN A 37 -8.378 -12.930 11.210 1.00 3.34 H new ATOM 0 HB3 ASN A 37 -8.542 -11.303 11.841 1.00 3.34 H new ATOM 0 HD21 ASN A 37 -8.530 -12.416 15.353 1.00 5.55 H new ATOM 0 HD22 ASN A 37 -9.217 -11.179 14.295 1.00 5.55 H new ATOM 620 N GLN A 38 -12.269 -11.062 12.518 1.00 2.59 N ATOM 621 CA GLN A 38 -12.929 -9.846 12.947 1.00 3.29 C ATOM 622 C GLN A 38 -12.894 -8.820 11.808 1.00 3.82 C ATOM 623 O GLN A 38 -12.010 -7.966 11.740 1.00 5.01 O ATOM 624 CB GLN A 38 -12.229 -9.361 14.226 1.00 5.09 C ATOM 625 CG GLN A 38 -12.878 -8.137 14.868 1.00 6.28 C ATOM 626 CD GLN A 38 -11.970 -7.582 15.956 1.00 7.85 C ATOM 627 OE1 GLN A 38 -10.873 -7.104 15.670 1.00 8.71 O ATOM 628 NE2 GLN A 38 -12.367 -7.657 17.215 1.00 8.73 N ATOM 0 H GLN A 38 -12.844 -11.899 12.609 1.00 2.59 H new ATOM 0 HA GLN A 38 -13.981 -10.010 13.180 1.00 3.29 H new ATOM 0 HB2 GLN A 38 -12.217 -10.175 14.951 1.00 5.09 H new ATOM 0 HB3 GLN A 38 -11.190 -9.127 13.992 1.00 5.09 H new ATOM 0 HG2 GLN A 38 -13.063 -7.374 14.112 1.00 6.28 H new ATOM 0 HG3 GLN A 38 -13.845 -8.407 15.292 1.00 6.28 H new ATOM 0 HE21 GLN A 38 -13.279 -8.055 17.439 1.00 8.73 H new ATOM 0 HE22 GLN A 38 -11.761 -7.316 17.962 1.00 8.73 H new ATOM 637 N GLY A 39 -13.870 -8.859 10.906 1.00 4.11 N ATOM 638 CA GLY A 39 -14.033 -7.854 9.866 1.00 5.68 C ATOM 639 C GLY A 39 -14.629 -6.591 10.475 1.00 5.07 C ATOM 640 O GLY A 39 -15.653 -6.088 10.012 1.00 5.82 O ATOM 0 H GLY A 39 -14.575 -9.596 10.878 1.00 4.11 H new ATOM 0 HA2 GLY A 39 -13.070 -7.630 9.406 1.00 5.68 H new ATOM 0 HA3 GLY A 39 -14.683 -8.233 9.077 1.00 5.68 H new ATOM 644 N ASP A 40 -14.034 -6.130 11.571 1.00 4.18 N ATOM 645 CA ASP A 40 -14.280 -4.859 12.168 1.00 4.36 C ATOM 646 C ASP A 40 -13.600 -3.785 11.331 1.00 3.74 C ATOM 647 O ASP A 40 -12.639 -4.055 10.603 1.00 3.94 O ATOM 648 CB ASP A 40 -13.829 -4.825 13.631 1.00 4.74 C ATOM 649 CG ASP A 40 -14.221 -3.532 14.308 1.00 6.04 C ATOM 650 OD1 ASP A 40 -15.219 -2.927 13.853 1.00 7.28 O ATOM 651 OD2 ASP A 40 -13.545 -3.163 15.288 1.00 6.19 O ATOM 0 H ASP A 40 -13.336 -6.674 12.078 1.00 4.18 H new ATOM 0 HA ASP A 40 -15.353 -4.667 12.184 1.00 4.36 H new ATOM 0 HB2 ASP A 40 -14.271 -5.665 14.167 1.00 4.74 H new ATOM 0 HB3 ASP A 40 -12.747 -4.948 13.681 1.00 4.74 H new ATOM 656 N LYS A 41 -14.101 -2.565 11.445 1.00 3.80 N ATOM 657 CA LYS A 41 -13.648 -1.442 10.663 1.00 3.38 C ATOM 658 C LYS A 41 -12.163 -1.175 10.865 1.00 2.60 C ATOM 659 O LYS A 41 -11.544 -0.664 9.943 1.00 2.45 O ATOM 660 CB LYS A 41 -14.515 -0.222 10.964 1.00 3.81 C ATOM 661 CG LYS A 41 -15.887 -0.446 10.318 1.00 4.05 C ATOM 662 CD LYS A 41 -16.863 0.622 10.801 1.00 4.60 C ATOM 663 CE LYS A 41 -18.297 0.346 10.346 1.00 4.97 C ATOM 664 NZ LYS A 41 -18.456 0.394 8.881 1.00 5.95 N ATOM 0 H LYS A 41 -14.848 -2.331 12.099 1.00 3.80 H new ATOM 0 HA LYS A 41 -13.761 -1.679 9.605 1.00 3.38 H new ATOM 0 HB2 LYS A 41 -14.618 -0.084 12.040 1.00 3.81 H new ATOM 0 HB3 LYS A 41 -14.051 0.682 10.570 1.00 3.81 H new ATOM 0 HG2 LYS A 41 -15.799 -0.408 9.232 1.00 4.05 H new ATOM 0 HG3 LYS A 41 -16.262 -1.437 10.573 1.00 4.05 H new ATOM 0 HD2 LYS A 41 -16.833 0.673 11.889 1.00 4.60 H new ATOM 0 HD3 LYS A 41 -16.547 1.596 10.427 1.00 4.60 H new ATOM 0 HE2 LYS A 41 -18.604 -0.635 10.707 1.00 4.97 H new ATOM 0 HE3 LYS A 41 -18.964 1.077 10.802 1.00 4.97 H new ATOM 0 HZ1 LYS A 41 -19.447 0.200 8.633 1.00 5.95 H new ATOM 0 HZ2 LYS A 41 -18.191 1.338 8.534 1.00 5.95 H new ATOM 0 HZ3 LYS A 41 -17.842 -0.321 8.442 1.00 5.95 H new ATOM 678 N GLU A 42 -11.574 -1.526 12.011 1.00 2.31 N ATOM 679 CA GLU A 42 -10.149 -1.323 12.211 1.00 1.77 C ATOM 680 C GLU A 42 -9.306 -2.240 11.326 1.00 1.56 C ATOM 681 O GLU A 42 -8.501 -1.750 10.539 1.00 1.26 O ATOM 682 CB GLU A 42 -9.771 -1.358 13.691 1.00 2.12 C ATOM 683 CG GLU A 42 -10.212 -2.639 14.402 1.00 3.06 C ATOM 684 CD GLU A 42 -9.045 -3.504 14.839 1.00 3.71 C ATOM 685 OE1 GLU A 42 -8.044 -3.576 14.096 1.00 3.80 O ATOM 686 OE2 GLU A 42 -9.123 -4.057 15.956 1.00 4.96 O ATOM 0 H GLU A 42 -12.061 -1.947 12.802 1.00 2.31 H new ATOM 0 HA GLU A 42 -9.909 -0.313 11.878 1.00 1.77 H new ATOM 0 HB2 GLU A 42 -8.690 -1.253 13.785 1.00 2.12 H new ATOM 0 HB3 GLU A 42 -10.219 -0.500 14.193 1.00 2.12 H new ATOM 0 HG2 GLU A 42 -10.810 -2.377 15.275 1.00 3.06 H new ATOM 0 HG3 GLU A 42 -10.855 -3.215 13.736 1.00 3.06 H new ATOM 693 N ALA A 43 -9.442 -3.562 11.448 1.00 1.77 N ATOM 694 CA ALA A 43 -8.742 -4.513 10.609 1.00 1.71 C ATOM 695 C ALA A 43 -9.008 -4.188 9.140 1.00 1.42 C ATOM 696 O ALA A 43 -8.102 -4.205 8.305 1.00 1.27 O ATOM 697 CB ALA A 43 -9.123 -5.966 10.984 1.00 2.02 C ATOM 0 H ALA A 43 -10.049 -3.998 12.142 1.00 1.77 H new ATOM 0 HA ALA A 43 -7.668 -4.431 10.776 1.00 1.71 H new ATOM 0 HB1 ALA A 43 -8.584 -6.661 10.340 1.00 2.02 H new ATOM 0 HB2 ALA A 43 -8.857 -6.155 12.024 1.00 2.02 H new ATOM 0 HB3 ALA A 43 -10.196 -6.106 10.852 1.00 2.02 H new ATOM 703 N GLU A 44 -10.251 -3.859 8.812 1.00 1.42 N ATOM 704 CA GLU A 44 -10.626 -3.495 7.465 1.00 1.25 C ATOM 705 C GLU A 44 -9.855 -2.248 7.022 1.00 0.92 C ATOM 706 O GLU A 44 -9.170 -2.270 6.002 1.00 0.68 O ATOM 707 CB GLU A 44 -12.145 -3.324 7.466 1.00 1.51 C ATOM 708 CG GLU A 44 -12.753 -3.208 6.077 1.00 1.80 C ATOM 709 CD GLU A 44 -14.254 -3.117 6.213 1.00 2.44 C ATOM 710 OE1 GLU A 44 -14.892 -4.178 6.331 1.00 2.57 O ATOM 711 OE2 GLU A 44 -14.757 -1.978 6.248 1.00 3.87 O ATOM 0 H GLU A 44 -11.023 -3.839 9.478 1.00 1.42 H new ATOM 0 HA GLU A 44 -10.364 -4.260 6.734 1.00 1.25 H new ATOM 0 HB2 GLU A 44 -12.596 -4.173 7.980 1.00 1.51 H new ATOM 0 HB3 GLU A 44 -12.400 -2.433 8.039 1.00 1.51 H new ATOM 0 HG2 GLU A 44 -12.365 -2.326 5.567 1.00 1.80 H new ATOM 0 HG3 GLU A 44 -12.480 -4.072 5.471 1.00 1.80 H new ATOM 718 N ALA A 45 -9.920 -1.175 7.803 1.00 0.99 N ATOM 719 CA ALA A 45 -9.285 0.086 7.477 1.00 0.88 C ATOM 720 C ALA A 45 -7.782 -0.109 7.315 1.00 0.65 C ATOM 721 O ALA A 45 -7.170 0.453 6.409 1.00 0.61 O ATOM 722 CB ALA A 45 -9.591 1.141 8.545 1.00 1.13 C ATOM 0 H ALA A 45 -10.423 -1.162 8.690 1.00 0.99 H new ATOM 0 HA ALA A 45 -9.689 0.445 6.530 1.00 0.88 H new ATOM 0 HB1 ALA A 45 -9.104 2.079 8.279 1.00 1.13 H new ATOM 0 HB2 ALA A 45 -10.668 1.296 8.606 1.00 1.13 H new ATOM 0 HB3 ALA A 45 -9.219 0.800 9.511 1.00 1.13 H new ATOM 728 N LYS A 46 -7.202 -0.958 8.158 1.00 0.73 N ATOM 729 CA LYS A 46 -5.799 -1.314 8.098 1.00 0.75 C ATOM 730 C LYS A 46 -5.433 -1.848 6.718 1.00 0.62 C ATOM 731 O LYS A 46 -4.369 -1.530 6.187 1.00 0.79 O ATOM 732 CB LYS A 46 -5.502 -2.360 9.181 1.00 1.09 C ATOM 733 CG LYS A 46 -4.026 -2.313 9.565 1.00 1.29 C ATOM 734 CD LYS A 46 -3.595 -3.589 10.290 1.00 2.28 C ATOM 735 CE LYS A 46 -2.451 -3.345 11.283 1.00 2.77 C ATOM 736 NZ LYS A 46 -1.339 -2.538 10.735 1.00 3.16 N ATOM 0 H LYS A 46 -7.707 -1.423 8.913 1.00 0.73 H new ATOM 0 HA LYS A 46 -5.194 -0.425 8.277 1.00 0.75 H new ATOM 0 HB2 LYS A 46 -6.120 -2.172 10.059 1.00 1.09 H new ATOM 0 HB3 LYS A 46 -5.760 -3.355 8.817 1.00 1.09 H new ATOM 0 HG2 LYS A 46 -3.420 -2.180 8.669 1.00 1.29 H new ATOM 0 HG3 LYS A 46 -3.843 -1.450 10.205 1.00 1.29 H new ATOM 0 HD2 LYS A 46 -4.450 -4.007 10.822 1.00 2.28 H new ATOM 0 HD3 LYS A 46 -3.282 -4.332 9.556 1.00 2.28 H new ATOM 0 HE2 LYS A 46 -2.850 -2.843 12.165 1.00 2.77 H new ATOM 0 HE3 LYS A 46 -2.059 -4.307 11.614 1.00 2.77 H new ATOM 0 HZ1 LYS A 46 -0.549 -2.530 11.412 1.00 3.16 H new ATOM 0 HZ2 LYS A 46 -1.020 -2.952 9.836 1.00 3.16 H new ATOM 0 HZ3 LYS A 46 -1.665 -1.564 10.571 1.00 3.16 H new ATOM 750 N PHE A 47 -6.304 -2.682 6.150 1.00 0.64 N ATOM 751 CA PHE A 47 -6.121 -3.168 4.795 1.00 0.56 C ATOM 752 C PHE A 47 -6.406 -2.041 3.804 1.00 0.51 C ATOM 753 O PHE A 47 -5.709 -1.944 2.800 1.00 0.57 O ATOM 754 CB PHE A 47 -7.013 -4.399 4.575 1.00 0.67 C ATOM 755 CG PHE A 47 -7.043 -4.962 3.167 1.00 0.80 C ATOM 756 CD1 PHE A 47 -5.859 -5.431 2.570 1.00 1.81 C ATOM 757 CD2 PHE A 47 -8.271 -5.115 2.493 1.00 2.19 C ATOM 758 CE1 PHE A 47 -5.907 -6.093 1.332 1.00 1.99 C ATOM 759 CE2 PHE A 47 -8.312 -5.738 1.234 1.00 2.38 C ATOM 760 CZ PHE A 47 -7.132 -6.236 0.657 1.00 1.47 C ATOM 0 H PHE A 47 -7.143 -3.032 6.613 1.00 0.64 H new ATOM 0 HA PHE A 47 -5.090 -3.481 4.631 1.00 0.56 H new ATOM 0 HB2 PHE A 47 -6.682 -5.187 5.252 1.00 0.67 H new ATOM 0 HB3 PHE A 47 -8.032 -4.139 4.862 1.00 0.67 H new ATOM 0 HD1 PHE A 47 -4.911 -5.282 3.065 1.00 1.81 H new ATOM 0 HD2 PHE A 47 -9.183 -4.753 2.945 1.00 2.19 H new ATOM 0 HE1 PHE A 47 -5.002 -6.492 0.898 1.00 1.99 H new ATOM 0 HE2 PHE A 47 -9.251 -5.834 0.710 1.00 2.38 H new ATOM 0 HZ PHE A 47 -7.166 -6.728 -0.304 1.00 1.47 H new ATOM 770 N LYS A 48 -7.381 -1.165 4.078 1.00 0.53 N ATOM 771 CA LYS A 48 -7.672 -0.046 3.191 1.00 0.60 C ATOM 772 C LYS A 48 -6.430 0.816 2.979 1.00 0.56 C ATOM 773 O LYS A 48 -6.174 1.221 1.850 1.00 0.66 O ATOM 774 CB LYS A 48 -8.855 0.815 3.643 1.00 0.73 C ATOM 775 CG LYS A 48 -10.157 0.037 3.481 1.00 0.87 C ATOM 776 CD LYS A 48 -11.354 0.877 3.942 1.00 1.12 C ATOM 777 CE LYS A 48 -12.662 0.139 3.642 1.00 1.40 C ATOM 778 NZ LYS A 48 -13.828 0.753 4.304 1.00 2.12 N ATOM 0 H LYS A 48 -7.976 -1.214 4.905 1.00 0.53 H new ATOM 0 HA LYS A 48 -7.971 -0.491 2.242 1.00 0.60 H new ATOM 0 HB2 LYS A 48 -8.725 1.109 4.684 1.00 0.73 H new ATOM 0 HB3 LYS A 48 -8.894 1.732 3.055 1.00 0.73 H new ATOM 0 HG2 LYS A 48 -10.288 -0.249 2.437 1.00 0.87 H new ATOM 0 HG3 LYS A 48 -10.109 -0.885 4.060 1.00 0.87 H new ATOM 0 HD2 LYS A 48 -11.277 1.077 5.011 1.00 1.12 H new ATOM 0 HD3 LYS A 48 -11.348 1.842 3.435 1.00 1.12 H new ATOM 0 HE2 LYS A 48 -12.827 0.125 2.565 1.00 1.40 H new ATOM 0 HE3 LYS A 48 -12.571 -0.898 3.964 1.00 1.40 H new ATOM 0 HZ1 LYS A 48 -14.685 0.214 4.067 1.00 2.12 H new ATOM 0 HZ2 LYS A 48 -13.687 0.744 5.334 1.00 2.12 H new ATOM 0 HZ3 LYS A 48 -13.935 1.735 3.978 1.00 2.12 H new ATOM 792 N GLU A 49 -5.652 1.079 4.034 1.00 0.51 N ATOM 793 CA GLU A 49 -4.417 1.840 3.902 1.00 0.58 C ATOM 794 C GLU A 49 -3.541 1.220 2.819 1.00 0.49 C ATOM 795 O GLU A 49 -3.091 1.886 1.888 1.00 0.56 O ATOM 796 CB GLU A 49 -3.639 1.784 5.230 1.00 0.91 C ATOM 797 CG GLU A 49 -4.311 2.437 6.441 1.00 1.29 C ATOM 798 CD GLU A 49 -3.685 2.003 7.760 1.00 1.81 C ATOM 799 OE1 GLU A 49 -2.543 1.489 7.753 1.00 2.40 O ATOM 800 OE2 GLU A 49 -4.366 2.152 8.794 1.00 3.00 O ATOM 0 H GLU A 49 -5.860 0.774 4.985 1.00 0.51 H new ATOM 0 HA GLU A 49 -4.664 2.870 3.643 1.00 0.58 H new ATOM 0 HB2 GLU A 49 -3.446 0.738 5.469 1.00 0.91 H new ATOM 0 HB3 GLU A 49 -2.670 2.260 5.079 1.00 0.91 H new ATOM 0 HG2 GLU A 49 -4.243 3.521 6.350 1.00 1.29 H new ATOM 0 HG3 GLU A 49 -5.371 2.183 6.445 1.00 1.29 H new ATOM 807 N ILE A 50 -3.285 -0.073 2.976 1.00 0.45 N ATOM 808 CA ILE A 50 -2.371 -0.794 2.118 1.00 0.51 C ATOM 809 C ILE A 50 -2.960 -0.804 0.714 1.00 0.57 C ATOM 810 O ILE A 50 -2.245 -0.593 -0.252 1.00 0.65 O ATOM 811 CB ILE A 50 -2.107 -2.210 2.659 1.00 0.60 C ATOM 812 CG1 ILE A 50 -1.703 -2.154 4.136 1.00 0.66 C ATOM 813 CG2 ILE A 50 -0.953 -2.842 1.859 1.00 0.67 C ATOM 814 CD1 ILE A 50 -1.756 -3.540 4.759 1.00 0.86 C ATOM 0 H ILE A 50 -3.709 -0.646 3.705 1.00 0.45 H new ATOM 0 HA ILE A 50 -1.399 -0.302 2.092 1.00 0.51 H new ATOM 0 HB ILE A 50 -3.017 -2.801 2.559 1.00 0.60 H new ATOM 0 HG12 ILE A 50 -0.696 -1.747 4.228 1.00 0.66 H new ATOM 0 HG13 ILE A 50 -2.370 -1.481 4.676 1.00 0.66 H new ATOM 0 HG21 ILE A 50 -0.757 -3.846 2.234 1.00 0.67 H new ATOM 0 HG22 ILE A 50 -1.227 -2.895 0.805 1.00 0.67 H new ATOM 0 HG23 ILE A 50 -0.056 -2.232 1.970 1.00 0.67 H new ATOM 0 HD11 ILE A 50 -1.466 -3.479 5.808 1.00 0.86 H new ATOM 0 HD12 ILE A 50 -2.770 -3.933 4.685 1.00 0.86 H new ATOM 0 HD13 ILE A 50 -1.070 -4.203 4.231 1.00 0.86 H new ATOM 826 N LYS A 51 -4.263 -1.036 0.591 1.00 0.59 N ATOM 827 CA LYS A 51 -4.958 -1.058 -0.675 1.00 0.76 C ATOM 828 C LYS A 51 -4.895 0.303 -1.380 1.00 0.77 C ATOM 829 O LYS A 51 -4.720 0.332 -2.599 1.00 0.92 O ATOM 830 CB LYS A 51 -6.379 -1.598 -0.449 1.00 0.87 C ATOM 831 CG LYS A 51 -7.205 -1.560 -1.736 1.00 1.23 C ATOM 832 CD LYS A 51 -8.349 -2.579 -1.788 1.00 2.12 C ATOM 833 CE LYS A 51 -9.295 -2.270 -2.965 1.00 2.72 C ATOM 834 NZ LYS A 51 -8.597 -2.021 -4.246 1.00 2.70 N ATOM 0 H LYS A 51 -4.871 -1.217 1.390 1.00 0.59 H new ATOM 0 HA LYS A 51 -4.463 -1.737 -1.369 1.00 0.76 H new ATOM 0 HB2 LYS A 51 -6.326 -2.622 -0.080 1.00 0.87 H new ATOM 0 HB3 LYS A 51 -6.876 -1.007 0.321 1.00 0.87 H new ATOM 0 HG2 LYS A 51 -7.621 -0.560 -1.856 1.00 1.23 H new ATOM 0 HG3 LYS A 51 -6.542 -1.734 -2.583 1.00 1.23 H new ATOM 0 HD2 LYS A 51 -7.943 -3.585 -1.895 1.00 2.12 H new ATOM 0 HD3 LYS A 51 -8.906 -2.558 -0.851 1.00 2.12 H new ATOM 0 HE2 LYS A 51 -9.983 -3.105 -3.094 1.00 2.72 H new ATOM 0 HE3 LYS A 51 -9.897 -1.396 -2.715 1.00 2.72 H new ATOM 0 HZ1 LYS A 51 -9.290 -2.006 -5.022 1.00 2.70 H new ATOM 0 HZ2 LYS A 51 -8.107 -1.105 -4.202 1.00 2.70 H new ATOM 0 HZ3 LYS A 51 -7.903 -2.777 -4.416 1.00 2.70 H new ATOM 848 N GLU A 52 -5.048 1.427 -0.673 1.00 0.72 N ATOM 849 CA GLU A 52 -4.991 2.730 -1.319 1.00 0.81 C ATOM 850 C GLU A 52 -3.544 3.013 -1.718 1.00 0.73 C ATOM 851 O GLU A 52 -3.281 3.364 -2.863 1.00 0.76 O ATOM 852 CB GLU A 52 -5.621 3.812 -0.423 1.00 0.98 C ATOM 853 CG GLU A 52 -6.181 5.003 -1.233 1.00 1.24 C ATOM 854 CD GLU A 52 -5.235 6.173 -1.417 1.00 2.13 C ATOM 855 OE1 GLU A 52 -4.796 6.731 -0.391 1.00 3.03 O ATOM 856 OE2 GLU A 52 -5.073 6.615 -2.570 1.00 3.20 O ATOM 0 H GLU A 52 -5.210 1.456 0.334 1.00 0.72 H new ATOM 0 HA GLU A 52 -5.587 2.739 -2.232 1.00 0.81 H new ATOM 0 HB2 GLU A 52 -6.424 3.368 0.166 1.00 0.98 H new ATOM 0 HB3 GLU A 52 -4.873 4.176 0.281 1.00 0.98 H new ATOM 0 HG2 GLU A 52 -6.479 4.642 -2.217 1.00 1.24 H new ATOM 0 HG3 GLU A 52 -7.083 5.363 -0.739 1.00 1.24 H new ATOM 863 N ALA A 53 -2.600 2.777 -0.805 1.00 0.68 N ATOM 864 CA ALA A 53 -1.178 2.882 -1.102 1.00 0.70 C ATOM 865 C ALA A 53 -0.834 2.083 -2.356 1.00 0.70 C ATOM 866 O ALA A 53 -0.228 2.598 -3.287 1.00 0.79 O ATOM 867 CB ALA A 53 -0.352 2.403 0.099 1.00 0.76 C ATOM 0 H ALA A 53 -2.803 2.509 0.158 1.00 0.68 H new ATOM 0 HA ALA A 53 -0.933 3.927 -1.292 1.00 0.70 H new ATOM 0 HB1 ALA A 53 0.710 2.486 -0.133 1.00 0.76 H new ATOM 0 HB2 ALA A 53 -0.582 3.019 0.968 1.00 0.76 H new ATOM 0 HB3 ALA A 53 -0.596 1.363 0.317 1.00 0.76 H new ATOM 873 N TYR A 54 -1.239 0.819 -2.385 1.00 0.68 N ATOM 874 CA TYR A 54 -1.011 -0.095 -3.485 1.00 0.79 C ATOM 875 C TYR A 54 -1.586 0.498 -4.761 1.00 0.82 C ATOM 876 O TYR A 54 -0.900 0.534 -5.781 1.00 1.00 O ATOM 877 CB TYR A 54 -1.637 -1.455 -3.152 1.00 0.90 C ATOM 878 CG TYR A 54 -1.212 -2.624 -4.018 1.00 0.87 C ATOM 879 CD1 TYR A 54 0.152 -2.961 -4.073 1.00 2.12 C ATOM 880 CD2 TYR A 54 -2.170 -3.555 -4.467 1.00 1.85 C ATOM 881 CE1 TYR A 54 0.558 -4.183 -4.632 1.00 2.68 C ATOM 882 CE2 TYR A 54 -1.764 -4.805 -4.971 1.00 2.20 C ATOM 883 CZ TYR A 54 -0.397 -5.119 -5.038 1.00 2.27 C ATOM 884 OH TYR A 54 0.033 -6.303 -5.553 1.00 3.10 O ATOM 0 H TYR A 54 -1.753 0.393 -1.614 1.00 0.68 H new ATOM 0 HA TYR A 54 0.057 -0.247 -3.640 1.00 0.79 H new ATOM 0 HB2 TYR A 54 -1.401 -1.695 -2.115 1.00 0.90 H new ATOM 0 HB3 TYR A 54 -2.721 -1.357 -3.218 1.00 0.90 H new ATOM 0 HD1 TYR A 54 0.891 -2.276 -3.683 1.00 2.12 H new ATOM 0 HD2 TYR A 54 -3.221 -3.308 -4.424 1.00 1.85 H new ATOM 0 HE1 TYR A 54 1.610 -4.400 -4.748 1.00 2.68 H new ATOM 0 HE2 TYR A 54 -2.501 -5.520 -5.305 1.00 2.20 H new ATOM 0 HH TYR A 54 -0.740 -6.856 -5.792 1.00 3.10 H new ATOM 894 N GLU A 55 -2.826 0.988 -4.712 1.00 0.79 N ATOM 895 CA GLU A 55 -3.451 1.617 -5.838 1.00 0.88 C ATOM 896 C GLU A 55 -2.533 2.734 -6.321 1.00 0.94 C ATOM 897 O GLU A 55 -2.135 2.704 -7.478 1.00 1.26 O ATOM 898 CB GLU A 55 -4.876 2.021 -5.447 1.00 1.02 C ATOM 899 CG GLU A 55 -5.306 3.376 -5.983 1.00 1.28 C ATOM 900 CD GLU A 55 -6.806 3.532 -6.004 1.00 1.70 C ATOM 901 OE1 GLU A 55 -7.495 2.736 -5.328 1.00 1.64 O ATOM 902 OE2 GLU A 55 -7.282 4.416 -6.739 1.00 2.95 O ATOM 0 H GLU A 55 -3.413 0.951 -3.879 1.00 0.79 H new ATOM 0 HA GLU A 55 -3.579 0.957 -6.696 1.00 0.88 H new ATOM 0 HB2 GLU A 55 -5.570 1.262 -5.809 1.00 1.02 H new ATOM 0 HB3 GLU A 55 -4.954 2.031 -4.360 1.00 1.02 H new ATOM 0 HG2 GLU A 55 -4.869 4.163 -5.368 1.00 1.28 H new ATOM 0 HG3 GLU A 55 -4.915 3.506 -6.992 1.00 1.28 H new ATOM 909 N VAL A 56 -2.118 3.643 -5.442 1.00 0.82 N ATOM 910 CA VAL A 56 -1.356 4.810 -5.849 1.00 0.93 C ATOM 911 C VAL A 56 -0.032 4.367 -6.453 1.00 0.97 C ATOM 912 O VAL A 56 0.365 4.860 -7.497 1.00 1.19 O ATOM 913 CB VAL A 56 -1.152 5.772 -4.671 1.00 0.95 C ATOM 914 CG1 VAL A 56 -0.142 6.875 -5.020 1.00 1.12 C ATOM 915 CG2 VAL A 56 -2.496 6.413 -4.332 1.00 1.03 C ATOM 0 H VAL A 56 -2.300 3.589 -4.440 1.00 0.82 H new ATOM 0 HA VAL A 56 -1.915 5.356 -6.609 1.00 0.93 H new ATOM 0 HB VAL A 56 -0.762 5.211 -3.822 1.00 0.95 H new ATOM 0 HG11 VAL A 56 -0.020 7.540 -4.165 1.00 1.12 H new ATOM 0 HG12 VAL A 56 0.818 6.423 -5.269 1.00 1.12 H new ATOM 0 HG13 VAL A 56 -0.507 7.446 -5.874 1.00 1.12 H new ATOM 0 HG21 VAL A 56 -2.370 7.101 -3.496 1.00 1.03 H new ATOM 0 HG22 VAL A 56 -2.867 6.960 -5.199 1.00 1.03 H new ATOM 0 HG23 VAL A 56 -3.211 5.637 -4.059 1.00 1.03 H new ATOM 925 N LEU A 57 0.663 3.410 -5.845 1.00 0.92 N ATOM 926 CA LEU A 57 1.933 2.981 -6.400 1.00 1.08 C ATOM 927 C LEU A 57 1.766 2.298 -7.751 1.00 1.19 C ATOM 928 O LEU A 57 2.665 2.363 -8.588 1.00 1.97 O ATOM 929 CB LEU A 57 2.694 2.111 -5.410 1.00 1.16 C ATOM 930 CG LEU A 57 3.013 2.848 -4.098 1.00 1.25 C ATOM 931 CD1 LEU A 57 4.186 2.107 -3.479 1.00 1.49 C ATOM 932 CD2 LEU A 57 3.365 4.333 -4.261 1.00 1.17 C ATOM 0 H LEU A 57 0.375 2.931 -4.992 1.00 0.92 H new ATOM 0 HA LEU A 57 2.531 3.874 -6.580 1.00 1.08 H new ATOM 0 HB2 LEU A 57 2.106 1.220 -5.188 1.00 1.16 H new ATOM 0 HB3 LEU A 57 3.624 1.774 -5.868 1.00 1.16 H new ATOM 0 HG LEU A 57 2.118 2.847 -3.476 1.00 1.25 H new ATOM 0 HD11 LEU A 57 4.463 2.584 -2.539 1.00 1.49 H new ATOM 0 HD12 LEU A 57 3.904 1.071 -3.291 1.00 1.49 H new ATOM 0 HD13 LEU A 57 5.035 2.133 -4.163 1.00 1.49 H new ATOM 0 HD21 LEU A 57 3.574 4.767 -3.283 1.00 1.17 H new ATOM 0 HD22 LEU A 57 4.245 4.431 -4.897 1.00 1.17 H new ATOM 0 HD23 LEU A 57 2.526 4.858 -4.719 1.00 1.17 H new ATOM 944 N THR A 58 0.634 1.641 -7.976 1.00 1.31 N ATOM 945 CA THR A 58 0.311 1.073 -9.273 1.00 1.46 C ATOM 946 C THR A 58 -0.328 2.132 -10.193 1.00 1.81 C ATOM 947 O THR A 58 -0.485 1.905 -11.394 1.00 1.90 O ATOM 948 CB THR A 58 -0.518 -0.202 -9.054 1.00 1.66 C ATOM 949 OG1 THR A 58 -1.729 0.061 -8.369 1.00 2.07 O ATOM 950 CG2 THR A 58 0.297 -1.200 -8.214 1.00 1.53 C ATOM 0 H THR A 58 -0.081 1.489 -7.265 1.00 1.31 H new ATOM 0 HA THR A 58 1.209 0.768 -9.811 1.00 1.46 H new ATOM 0 HB THR A 58 -0.755 -0.608 -10.037 1.00 1.66 H new ATOM 0 HG1 THR A 58 -1.550 0.148 -7.409 1.00 2.07 H new ATOM 0 HG21 THR A 58 -0.288 -2.106 -8.057 1.00 1.53 H new ATOM 0 HG22 THR A 58 1.219 -1.450 -8.739 1.00 1.53 H new ATOM 0 HG23 THR A 58 0.539 -0.752 -7.250 1.00 1.53 H new ATOM 958 N ASP A 59 -0.699 3.298 -9.656 1.00 2.33 N ATOM 959 CA ASP A 59 -1.128 4.490 -10.376 1.00 2.80 C ATOM 960 C ASP A 59 0.124 5.186 -10.918 1.00 2.18 C ATOM 961 O ASP A 59 1.222 4.634 -10.861 1.00 2.54 O ATOM 962 CB ASP A 59 -1.948 5.408 -9.450 1.00 4.09 C ATOM 963 CG ASP A 59 -2.882 6.326 -10.197 1.00 4.74 C ATOM 964 OD1 ASP A 59 -2.415 7.390 -10.657 1.00 4.91 O ATOM 965 OD2 ASP A 59 -4.061 5.942 -10.344 1.00 5.62 O ATOM 0 H ASP A 59 -0.707 3.438 -8.646 1.00 2.33 H new ATOM 0 HA ASP A 59 -1.780 4.229 -11.210 1.00 2.80 H new ATOM 0 HB2 ASP A 59 -2.527 4.794 -8.761 1.00 4.09 H new ATOM 0 HB3 ASP A 59 -1.266 6.007 -8.847 1.00 4.09 H new ATOM 970 N SER A 60 -0.034 6.370 -11.494 1.00 2.54 N ATOM 971 CA SER A 60 1.054 7.188 -12.003 1.00 3.08 C ATOM 972 C SER A 60 0.758 8.650 -11.690 1.00 2.85 C ATOM 973 O SER A 60 1.606 9.361 -11.166 1.00 3.26 O ATOM 974 CB SER A 60 1.202 6.962 -13.504 1.00 4.14 C ATOM 975 OG SER A 60 2.435 7.460 -13.981 1.00 5.35 O ATOM 0 H SER A 60 -0.950 6.799 -11.623 1.00 2.54 H new ATOM 0 HA SER A 60 1.995 6.912 -11.526 1.00 3.08 H new ATOM 0 HB2 SER A 60 1.129 5.896 -13.722 1.00 4.14 H new ATOM 0 HB3 SER A 60 0.382 7.451 -14.030 1.00 4.14 H new ATOM 0 HG SER A 60 2.502 7.299 -14.945 1.00 5.35 H new ATOM 981 N GLN A 61 -0.460 9.095 -11.996 1.00 2.70 N ATOM 982 CA GLN A 61 -0.921 10.427 -11.664 1.00 2.88 C ATOM 983 C GLN A 61 -0.738 10.650 -10.167 1.00 2.35 C ATOM 984 O GLN A 61 -0.077 11.602 -9.737 1.00 2.64 O ATOM 985 CB GLN A 61 -2.394 10.550 -12.071 1.00 3.49 C ATOM 986 CG GLN A 61 -3.057 11.730 -11.358 1.00 3.90 C ATOM 987 CD GLN A 61 -4.337 12.186 -12.043 1.00 5.08 C ATOM 988 OE1 GLN A 61 -4.606 13.377 -12.137 1.00 5.67 O ATOM 989 NE2 GLN A 61 -5.135 11.268 -12.569 1.00 5.96 N ATOM 0 H GLN A 61 -1.154 8.530 -12.485 1.00 2.70 H new ATOM 0 HA GLN A 61 -0.349 11.186 -12.197 1.00 2.88 H new ATOM 0 HB2 GLN A 61 -2.468 10.683 -13.150 1.00 3.49 H new ATOM 0 HB3 GLN A 61 -2.922 9.628 -11.827 1.00 3.49 H new ATOM 0 HG2 GLN A 61 -3.281 11.448 -10.329 1.00 3.90 H new ATOM 0 HG3 GLN A 61 -2.356 12.564 -11.315 1.00 3.90 H new ATOM 0 HE21 GLN A 61 -4.900 10.279 -12.484 1.00 5.96 H new ATOM 0 HE22 GLN A 61 -5.984 11.550 -13.059 1.00 5.96 H new ATOM 998 N LYS A 62 -1.352 9.774 -9.374 1.00 1.99 N ATOM 999 CA LYS A 62 -1.244 9.896 -7.930 1.00 1.72 C ATOM 1000 C LYS A 62 0.221 9.677 -7.532 1.00 1.27 C ATOM 1001 O LYS A 62 0.755 10.416 -6.704 1.00 1.80 O ATOM 1002 CB LYS A 62 -2.236 8.965 -7.215 1.00 2.06 C ATOM 1003 CG LYS A 62 -3.695 9.282 -7.597 1.00 2.64 C ATOM 1004 CD LYS A 62 -4.724 8.451 -6.807 1.00 2.81 C ATOM 1005 CE LYS A 62 -4.994 8.975 -5.382 1.00 3.75 C ATOM 1006 NZ LYS A 62 -5.848 8.063 -4.588 1.00 4.48 N ATOM 0 H LYS A 62 -1.916 8.990 -9.701 1.00 1.99 H new ATOM 0 HA LYS A 62 -1.527 10.898 -7.606 1.00 1.72 H new ATOM 0 HB2 LYS A 62 -2.010 7.929 -7.469 1.00 2.06 H new ATOM 0 HB3 LYS A 62 -2.113 9.062 -6.136 1.00 2.06 H new ATOM 0 HG2 LYS A 62 -3.886 10.342 -7.427 1.00 2.64 H new ATOM 0 HG3 LYS A 62 -3.832 9.100 -8.663 1.00 2.64 H new ATOM 0 HD2 LYS A 62 -5.663 8.433 -7.360 1.00 2.81 H new ATOM 0 HD3 LYS A 62 -4.372 7.421 -6.744 1.00 2.81 H new ATOM 0 HE2 LYS A 62 -4.044 9.117 -4.866 1.00 3.75 H new ATOM 0 HE3 LYS A 62 -5.473 9.952 -5.444 1.00 3.75 H new ATOM 0 HZ1 LYS A 62 -6.627 8.602 -4.160 1.00 4.48 H new ATOM 0 HZ2 LYS A 62 -6.238 7.324 -5.208 1.00 4.48 H new ATOM 0 HZ3 LYS A 62 -5.280 7.621 -3.838 1.00 4.48 H new ATOM 1020 N ARG A 63 0.889 8.729 -8.198 1.00 1.11 N ATOM 1021 CA ARG A 63 2.296 8.363 -7.987 1.00 1.22 C ATOM 1022 C ARG A 63 3.246 9.400 -8.606 1.00 1.39 C ATOM 1023 O ARG A 63 4.255 9.063 -9.221 1.00 2.69 O ATOM 1024 CB ARG A 63 2.565 6.971 -8.585 1.00 1.72 C ATOM 1025 CG ARG A 63 3.510 6.110 -7.736 1.00 2.18 C ATOM 1026 CD ARG A 63 4.961 6.609 -7.673 1.00 2.36 C ATOM 1027 NE ARG A 63 5.619 6.530 -8.987 1.00 3.35 N ATOM 1028 CZ ARG A 63 6.690 7.233 -9.388 1.00 4.20 C ATOM 1029 NH1 ARG A 63 7.233 8.197 -8.648 1.00 4.49 N ATOM 1030 NH2 ARG A 63 7.229 6.931 -10.564 1.00 5.53 N ATOM 0 H ARG A 63 0.447 8.172 -8.929 1.00 1.11 H new ATOM 0 HA ARG A 63 2.485 8.341 -6.914 1.00 1.22 H new ATOM 0 HB2 ARG A 63 1.617 6.446 -8.704 1.00 1.72 H new ATOM 0 HB3 ARG A 63 2.991 7.089 -9.581 1.00 1.72 H new ATOM 0 HG2 ARG A 63 3.116 6.057 -6.721 1.00 2.18 H new ATOM 0 HG3 ARG A 63 3.508 5.095 -8.133 1.00 2.18 H new ATOM 0 HD2 ARG A 63 4.977 7.640 -7.319 1.00 2.36 H new ATOM 0 HD3 ARG A 63 5.519 6.015 -6.950 1.00 2.36 H new ATOM 0 HE ARG A 63 5.221 5.875 -9.661 1.00 3.35 H new ATOM 0 HH11 ARG A 63 6.835 8.426 -7.737 1.00 4.49 H new ATOM 0 HH12 ARG A 63 8.047 8.706 -8.992 1.00 4.49 H new ATOM 0 HH21 ARG A 63 6.828 6.185 -11.132 1.00 5.53 H new ATOM 0 HH22 ARG A 63 8.044 7.446 -10.899 1.00 5.53 H new ATOM 1044 N ALA A 64 2.936 10.678 -8.455 1.00 1.41 N ATOM 1045 CA ALA A 64 3.752 11.747 -8.975 1.00 1.64 C ATOM 1046 C ALA A 64 3.270 13.042 -8.366 1.00 1.42 C ATOM 1047 O ALA A 64 4.102 13.842 -7.948 1.00 1.60 O ATOM 1048 CB ALA A 64 3.689 11.792 -10.505 1.00 2.22 C ATOM 0 H ALA A 64 2.102 10.998 -7.963 1.00 1.41 H new ATOM 0 HA ALA A 64 4.797 11.583 -8.710 1.00 1.64 H new ATOM 0 HB1 ALA A 64 4.313 12.607 -10.871 1.00 2.22 H new ATOM 0 HB2 ALA A 64 4.050 10.848 -10.912 1.00 2.22 H new ATOM 0 HB3 ALA A 64 2.659 11.953 -10.822 1.00 2.22 H new ATOM 1054 N ALA A 65 1.957 13.255 -8.246 1.00 1.37 N ATOM 1055 CA ALA A 65 1.500 14.384 -7.475 1.00 1.60 C ATOM 1056 C ALA A 65 1.885 14.184 -6.025 1.00 1.76 C ATOM 1057 O ALA A 65 2.492 15.070 -5.443 1.00 2.16 O ATOM 1058 CB ALA A 65 0.006 14.660 -7.581 1.00 1.98 C ATOM 0 H ALA A 65 1.225 12.677 -8.660 1.00 1.37 H new ATOM 0 HA ALA A 65 1.990 15.261 -7.898 1.00 1.60 H new ATOM 0 HB1 ALA A 65 -0.248 15.526 -6.969 1.00 1.98 H new ATOM 0 HB2 ALA A 65 -0.254 14.861 -8.620 1.00 1.98 H new ATOM 0 HB3 ALA A 65 -0.550 13.791 -7.229 1.00 1.98 H new ATOM 1064 N TYR A 66 1.534 13.037 -5.440 1.00 1.79 N ATOM 1065 CA TYR A 66 1.835 12.788 -4.038 1.00 2.40 C ATOM 1066 C TYR A 66 3.315 13.064 -3.774 1.00 2.71 C ATOM 1067 O TYR A 66 3.668 13.699 -2.781 1.00 3.36 O ATOM 1068 CB TYR A 66 1.473 11.342 -3.663 1.00 2.45 C ATOM 1069 CG TYR A 66 2.058 10.919 -2.332 1.00 3.16 C ATOM 1070 CD1 TYR A 66 1.535 11.482 -1.155 1.00 3.86 C ATOM 1071 CD2 TYR A 66 3.325 10.303 -2.306 1.00 3.68 C ATOM 1072 CE1 TYR A 66 2.337 11.571 -0.007 1.00 4.54 C ATOM 1073 CE2 TYR A 66 4.126 10.400 -1.157 1.00 4.46 C ATOM 1074 CZ TYR A 66 3.656 11.086 -0.031 1.00 4.70 C ATOM 1075 OH TYR A 66 4.499 11.293 1.016 1.00 5.59 O ATOM 0 H TYR A 66 1.046 12.276 -5.913 1.00 1.79 H new ATOM 0 HA TYR A 66 1.238 13.457 -3.418 1.00 2.40 H new ATOM 0 HB2 TYR A 66 0.388 11.241 -3.627 1.00 2.45 H new ATOM 0 HB3 TYR A 66 1.830 10.669 -4.442 1.00 2.45 H new ATOM 0 HD1 TYR A 66 0.518 11.845 -1.134 1.00 3.86 H new ATOM 0 HD2 TYR A 66 3.679 9.757 -3.168 1.00 3.68 H new ATOM 0 HE1 TYR A 66 1.941 12.012 0.895 1.00 4.54 H new ATOM 0 HE2 TYR A 66 5.105 9.945 -1.142 1.00 4.46 H new ATOM 0 HH TYR A 66 3.979 11.376 1.843 1.00 5.59 H new ATOM 1085 N ASP A 67 4.165 12.601 -4.692 1.00 2.42 N ATOM 1086 CA ASP A 67 5.583 12.829 -4.633 1.00 2.91 C ATOM 1087 C ASP A 67 5.875 14.332 -4.698 1.00 3.23 C ATOM 1088 O ASP A 67 6.674 14.839 -3.916 1.00 3.93 O ATOM 1089 CB ASP A 67 6.201 12.119 -5.840 1.00 2.74 C ATOM 1090 CG ASP A 67 6.406 10.625 -5.712 1.00 3.77 C ATOM 1091 OD1 ASP A 67 6.452 10.089 -4.584 1.00 4.93 O ATOM 1092 OD2 ASP A 67 6.629 10.004 -6.771 1.00 4.19 O ATOM 0 H ASP A 67 3.871 12.053 -5.500 1.00 2.42 H new ATOM 0 HA ASP A 67 6.002 12.447 -3.702 1.00 2.91 H new ATOM 0 HB2 ASP A 67 5.566 12.303 -6.706 1.00 2.74 H new ATOM 0 HB3 ASP A 67 7.167 12.579 -6.049 1.00 2.74 H new ATOM 1097 N GLN A 68 5.296 15.036 -5.674 1.00 2.78 N ATOM 1098 CA GLN A 68 5.683 16.378 -6.034 1.00 3.00 C ATOM 1099 C GLN A 68 4.773 17.386 -5.341 1.00 3.31 C ATOM 1100 O GLN A 68 5.140 17.945 -4.311 1.00 4.32 O ATOM 1101 CB GLN A 68 5.539 16.401 -7.563 1.00 2.46 C ATOM 1102 CG GLN A 68 6.103 17.609 -8.291 1.00 2.77 C ATOM 1103 CD GLN A 68 5.712 17.536 -9.766 1.00 2.66 C ATOM 1104 OE1 GLN A 68 5.111 18.459 -10.297 1.00 3.30 O ATOM 1105 NE2 GLN A 68 5.979 16.423 -10.443 1.00 3.35 N ATOM 0 H GLN A 68 4.531 14.670 -6.240 1.00 2.78 H new ATOM 0 HA GLN A 68 6.694 16.646 -5.727 1.00 3.00 H new ATOM 0 HB2 GLN A 68 6.022 15.509 -7.962 1.00 2.46 H new ATOM 0 HB3 GLN A 68 4.479 16.325 -7.805 1.00 2.46 H new ATOM 0 HG2 GLN A 68 5.720 18.528 -7.846 1.00 2.77 H new ATOM 0 HG3 GLN A 68 7.188 17.635 -8.191 1.00 2.77 H new ATOM 0 HE21 GLN A 68 6.481 15.659 -9.991 1.00 3.35 H new ATOM 0 HE22 GLN A 68 5.682 16.333 -11.415 1.00 3.35 H new ATOM 1114 N TYR A 69 3.548 17.566 -5.841 1.00 2.95 N ATOM 1115 CA TYR A 69 2.676 18.643 -5.457 1.00 3.66 C ATOM 1116 C TYR A 69 1.186 18.331 -5.580 1.00 4.00 C ATOM 1117 O TYR A 69 0.429 19.224 -5.949 1.00 4.55 O ATOM 1118 CB TYR A 69 3.077 19.914 -6.188 1.00 3.79 C ATOM 1119 CG TYR A 69 2.430 20.267 -7.519 1.00 4.85 C ATOM 1120 CD1 TYR A 69 2.512 19.405 -8.627 1.00 5.60 C ATOM 1121 CD2 TYR A 69 1.666 21.446 -7.609 1.00 6.12 C ATOM 1122 CE1 TYR A 69 1.853 19.737 -9.827 1.00 7.28 C ATOM 1123 CE2 TYR A 69 0.951 21.735 -8.779 1.00 7.66 C ATOM 1124 CZ TYR A 69 1.091 20.915 -9.905 1.00 8.13 C ATOM 1125 OH TYR A 69 0.417 21.248 -11.042 1.00 9.93 O ATOM 0 H TYR A 69 3.139 16.945 -6.539 1.00 2.95 H new ATOM 0 HA TYR A 69 2.812 18.794 -4.386 1.00 3.66 H new ATOM 0 HB2 TYR A 69 2.897 20.748 -5.510 1.00 3.79 H new ATOM 0 HB3 TYR A 69 4.153 19.866 -6.354 1.00 3.79 H new ATOM 0 HD1 TYR A 69 3.080 18.489 -8.558 1.00 5.60 H new ATOM 0 HD2 TYR A 69 1.631 22.130 -6.774 1.00 6.12 H new ATOM 0 HE1 TYR A 69 1.933 19.087 -10.686 1.00 7.28 H new ATOM 0 HE2 TYR A 69 0.292 22.590 -8.812 1.00 7.66 H new ATOM 0 HH TYR A 69 -0.054 22.096 -10.906 1.00 9.93 H new ATOM 1135 N GLY A 70 0.745 17.123 -5.222 1.00 4.09 N ATOM 1136 CA GLY A 70 -0.661 16.772 -5.070 1.00 4.87 C ATOM 1137 C GLY A 70 -1.486 17.916 -4.512 1.00 5.28 C ATOM 1138 O GLY A 70 -1.462 18.181 -3.315 1.00 5.65 O ATOM 0 H GLY A 70 1.375 16.345 -5.026 1.00 4.09 H new ATOM 0 HA2 GLY A 70 -1.065 16.475 -6.038 1.00 4.87 H new ATOM 0 HA3 GLY A 70 -0.748 15.909 -4.410 1.00 4.87 H new ATOM 1142 N HIS A 71 -2.181 18.604 -5.410 1.00 5.81 N ATOM 1143 CA HIS A 71 -3.035 19.731 -5.108 1.00 6.51 C ATOM 1144 C HIS A 71 -2.282 20.772 -4.261 1.00 6.04 C ATOM 1145 O HIS A 71 -2.725 21.142 -3.173 1.00 6.66 O ATOM 1146 CB HIS A 71 -4.335 19.194 -4.476 1.00 7.68 C ATOM 1147 CG HIS A 71 -5.587 19.776 -5.076 1.00 9.11 C ATOM 1148 ND1 HIS A 71 -5.716 21.030 -5.625 1.00 9.80 N ATOM 1149 CD2 HIS A 71 -6.730 19.080 -5.362 1.00 10.36 C ATOM 1150 CE1 HIS A 71 -6.914 21.087 -6.223 1.00 11.31 C ATOM 1151 NE2 HIS A 71 -7.574 19.923 -6.093 1.00 11.70 N ATOM 0 H HIS A 71 -2.160 18.378 -6.404 1.00 5.81 H new ATOM 0 HA HIS A 71 -3.319 20.273 -6.010 1.00 6.51 H new ATOM 0 HB2 HIS A 71 -4.361 18.110 -4.586 1.00 7.68 H new ATOM 0 HB3 HIS A 71 -4.323 19.406 -3.407 1.00 7.68 H new ATOM 0 HD2 HIS A 71 -6.943 18.061 -5.074 1.00 10.36 H new ATOM 0 HE1 HIS A 71 -7.298 21.953 -6.741 1.00 11.31 H new ATOM 0 HE2 HIS A 71 -8.502 19.700 -6.454 1.00 11.70 H new ATOM 1159 N ALA A 72 -1.126 21.227 -4.763 1.00 5.43 N ATOM 1160 CA ALA A 72 -0.186 22.084 -4.055 1.00 5.59 C ATOM 1161 C ALA A 72 0.244 21.405 -2.760 1.00 5.76 C ATOM 1162 O ALA A 72 -0.062 21.863 -1.664 1.00 7.14 O ATOM 1163 CB ALA A 72 -0.776 23.473 -3.857 1.00 6.95 C ATOM 0 H ALA A 72 -0.816 20.996 -5.707 1.00 5.43 H new ATOM 0 HA ALA A 72 0.717 22.230 -4.648 1.00 5.59 H new ATOM 0 HB1 ALA A 72 -0.060 24.100 -3.326 1.00 6.95 H new ATOM 0 HB2 ALA A 72 -0.997 23.916 -4.828 1.00 6.95 H new ATOM 0 HB3 ALA A 72 -1.695 23.399 -3.275 1.00 6.95 H new ATOM 1169 N ALA A 73 0.956 20.287 -2.903 1.00 5.17 N ATOM 1170 CA ALA A 73 1.480 19.541 -1.772 1.00 6.49 C ATOM 1171 C ALA A 73 2.617 20.385 -1.191 1.00 8.04 C ATOM 1172 O ALA A 73 2.496 20.914 -0.085 1.00 9.54 O ATOM 1173 CB ALA A 73 1.864 18.109 -2.195 1.00 6.13 C ATOM 0 H ALA A 73 1.183 19.878 -3.809 1.00 5.17 H new ATOM 0 HA ALA A 73 0.743 19.382 -0.985 1.00 6.49 H new ATOM 0 HB1 ALA A 73 2.254 17.567 -1.333 1.00 6.13 H new ATOM 0 HB2 ALA A 73 0.983 17.594 -2.579 1.00 6.13 H new ATOM 0 HB3 ALA A 73 2.627 18.151 -2.973 1.00 6.13 H new ATOM 1179 N PHE A 74 3.678 20.599 -1.978 1.00 8.21 N ATOM 1180 CA PHE A 74 4.708 21.573 -1.697 1.00 10.09 C ATOM 1181 C PHE A 74 4.424 22.849 -2.484 1.00 9.93 C ATOM 1182 O PHE A 74 4.647 22.925 -3.693 1.00 10.23 O ATOM 1183 CB PHE A 74 6.095 20.958 -1.924 1.00 11.37 C ATOM 1184 CG PHE A 74 6.828 21.163 -3.238 1.00 11.84 C ATOM 1185 CD1 PHE A 74 6.248 20.733 -4.443 1.00 11.28 C ATOM 1186 CD2 PHE A 74 8.162 21.608 -3.238 1.00 13.25 C ATOM 1187 CE1 PHE A 74 6.966 20.797 -5.648 1.00 12.16 C ATOM 1188 CE2 PHE A 74 8.898 21.622 -4.435 1.00 14.04 C ATOM 1189 CZ PHE A 74 8.301 21.225 -5.641 1.00 13.53 C ATOM 0 H PHE A 74 3.836 20.083 -2.843 1.00 8.21 H new ATOM 0 HA PHE A 74 4.702 21.865 -0.647 1.00 10.09 H new ATOM 0 HB2 PHE A 74 6.745 21.331 -1.133 1.00 11.37 H new ATOM 0 HB3 PHE A 74 5.997 19.883 -1.776 1.00 11.37 H new ATOM 0 HD1 PHE A 74 5.239 20.349 -4.443 1.00 11.28 H new ATOM 0 HD2 PHE A 74 8.621 21.939 -2.318 1.00 13.25 H new ATOM 0 HE1 PHE A 74 6.491 20.517 -6.577 1.00 12.16 H new ATOM 0 HE2 PHE A 74 9.930 21.940 -4.427 1.00 14.04 H new ATOM 0 HZ PHE A 74 8.868 21.249 -6.560 1.00 13.53 H new ATOM 1199 N GLU A 75 3.887 23.852 -1.802 1.00 9.90 N ATOM 1200 CA GLU A 75 3.938 25.242 -2.214 1.00 10.43 C ATOM 1201 C GLU A 75 4.509 26.088 -1.067 1.00 11.84 C ATOM 1202 O GLU A 75 4.342 27.303 -1.025 1.00 12.40 O ATOM 1203 CB GLU A 75 2.563 25.669 -2.747 1.00 9.35 C ATOM 1204 CG GLU A 75 2.423 25.355 -4.245 1.00 9.34 C ATOM 1205 CD GLU A 75 3.312 26.234 -5.106 1.00 10.65 C ATOM 1206 OE1 GLU A 75 4.475 25.843 -5.341 1.00 11.20 O ATOM 1207 OE2 GLU A 75 2.832 27.291 -5.568 1.00 11.50 O ATOM 0 H GLU A 75 3.390 23.713 -0.922 1.00 9.90 H new ATOM 0 HA GLU A 75 4.620 25.400 -3.049 1.00 10.43 H new ATOM 0 HB2 GLU A 75 1.779 25.155 -2.191 1.00 9.35 H new ATOM 0 HB3 GLU A 75 2.422 26.737 -2.582 1.00 9.35 H new ATOM 0 HG2 GLU A 75 2.673 24.309 -4.419 1.00 9.34 H new ATOM 0 HG3 GLU A 75 1.384 25.488 -4.546 1.00 9.34 H new ATOM 1214 N GLN A 76 5.154 25.417 -0.113 1.00 12.71 N ATOM 1215 CA GLN A 76 6.117 25.975 0.809 1.00 14.42 C ATOM 1216 C GLN A 76 7.309 25.008 0.738 1.00 15.58 C ATOM 1217 O GLN A 76 7.125 23.962 0.068 1.00 15.37 O ATOM 1218 CB GLN A 76 5.510 26.061 2.213 1.00 15.27 C ATOM 1219 CG GLN A 76 6.228 27.144 3.028 1.00 16.36 C ATOM 1220 CD GLN A 76 5.786 27.150 4.479 1.00 17.20 C ATOM 1221 OE1 GLN A 76 6.583 26.932 5.386 1.00 18.24 O ATOM 1222 NE2 GLN A 76 4.506 27.392 4.729 1.00 17.00 N ATOM 1223 OXT GLN A 76 8.163 25.037 1.653 1.00 16.88 O ATOM 0 H GLN A 76 5.004 24.419 0.037 1.00 12.71 H new ATOM 0 HA GLN A 76 6.421 26.992 0.563 1.00 14.42 H new ATOM 0 HB2 GLN A 76 4.447 26.290 2.145 1.00 15.27 H new ATOM 0 HB3 GLN A 76 5.597 25.098 2.716 1.00 15.27 H new ATOM 0 HG2 GLN A 76 7.305 26.981 2.978 1.00 16.36 H new ATOM 0 HG3 GLN A 76 6.032 28.121 2.585 1.00 16.36 H new ATOM 0 HE21 GLN A 76 3.861 27.571 3.959 1.00 17.00 H new ATOM 0 HE22 GLN A 76 4.167 27.399 5.691 1.00 17.00 H new TER 1232 GLN A 76