USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 471 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 46 LYS NZ :NH3+ 146:sc= 0.117 (180deg=-0.417) USER MOD Set 1.2: A 53 HIS : no HD1:sc= 1.1 K(o=1.2,f=-8.4!) USER MOD Set 2.1: A 30 SER OG : rot 80:sc= 1.65 USER MOD Set 2.2: A 33 THR OG1 : rot -163:sc= 1.67 USER MOD Set 3.1: A 20 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 22 SER OG : rot 180:sc= 0 USER MOD Set 4.1: A 14 ASN : amide:sc= 0.916 K(o=1.7,f=-3.7!) USER MOD Set 4.2: A 28 SER OG : rot -128:sc= 0.832 USER MOD Set 5.1: A 11 SER OG : rot 180:sc= -0.0427! USER MOD Set 5.2: A 12 SER OG : rot 180:sc= 0 USER MOD Set 6.1: A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 6.2: A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 20:sc= 0.701 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 114:sc= 0.427 USER MOD Single : A 24 LYS NZ :NH3+ -170:sc= -0.452 (180deg=-0.621) USER MOD Single : A 32 ASN : amide:sc= -1.13 X(o=-1.1,f=-1!) USER MOD Single : A 34 LYS NZ :NH3+ 159:sc= -0.174 (180deg=-0.924) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -127:sc= -0.334 (180deg=-1.49) USER MOD Single : A 52 SER OG : rot 180:sc= -0.193 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 161:sc= -0.0659 (180deg=-0.497) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N LYS A 3 7.681 5.487 6.499 1.00 0.00 N ATOM 29 CA LYS A 3 8.482 4.592 5.608 1.00 0.00 C ATOM 30 C LYS A 3 7.753 4.418 4.276 1.00 0.00 C ATOM 31 O LYS A 3 6.547 4.533 4.202 1.00 0.00 O ATOM 32 CB LYS A 3 8.656 3.228 6.278 1.00 0.00 C ATOM 33 CG LYS A 3 9.534 3.388 7.523 1.00 0.00 C ATOM 34 CD LYS A 3 9.815 2.017 8.152 1.00 0.00 C ATOM 35 CE LYS A 3 8.559 1.473 8.839 1.00 0.00 C ATOM 36 NZ LYS A 3 8.938 0.334 9.720 1.00 0.00 N ATOM 0 HA LYS A 3 9.462 5.036 5.431 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.684 2.818 6.554 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.114 2.524 5.583 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.473 3.873 7.255 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.037 4.034 8.247 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.147 1.319 7.383 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.625 2.102 8.877 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.081 2.258 9.425 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.834 1.146 8.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.088 -0.040 10.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.376 -0.416 9.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.615 0.661 10.439 1.00 0.00 H new ATOM 50 N THR A 4 8.485 4.148 3.222 1.00 0.00 N ATOM 51 CA THR A 4 7.854 3.969 1.876 1.00 0.00 C ATOM 52 C THR A 4 8.057 2.526 1.408 1.00 0.00 C ATOM 53 O THR A 4 9.168 2.040 1.315 1.00 0.00 O ATOM 54 CB THR A 4 8.522 4.927 0.886 1.00 0.00 C ATOM 55 OG1 THR A 4 9.879 4.546 0.698 1.00 0.00 O ATOM 56 CG2 THR A 4 8.464 6.351 1.443 1.00 0.00 C ATOM 0 H THR A 4 9.500 4.043 3.237 1.00 0.00 H new ATOM 0 HA THR A 4 6.787 4.182 1.934 1.00 0.00 H new ATOM 0 HB THR A 4 8.000 4.887 -0.070 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.998 3.613 0.972 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.939 7.036 0.741 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.424 6.643 1.588 1.00 0.00 H new ATOM 0 HG23 THR A 4 8.988 6.390 2.398 1.00 0.00 H new ATOM 64 N GLY A 5 6.981 1.839 1.115 1.00 0.00 N ATOM 65 CA GLY A 5 7.083 0.420 0.652 1.00 0.00 C ATOM 66 C GLY A 5 7.050 0.377 -0.874 1.00 0.00 C ATOM 67 O GLY A 5 6.206 0.980 -1.505 1.00 0.00 O ATOM 0 H GLY A 5 6.030 2.202 1.177 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.007 -0.028 1.019 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.260 -0.167 1.061 1.00 0.00 H new ATOM 71 N ILE A 6 7.965 -0.336 -1.473 1.00 0.00 N ATOM 72 CA ILE A 6 7.986 -0.421 -2.960 1.00 0.00 C ATOM 73 C ILE A 6 6.952 -1.455 -3.422 1.00 0.00 C ATOM 74 O ILE A 6 6.951 -2.589 -2.985 1.00 0.00 O ATOM 75 CB ILE A 6 9.398 -0.820 -3.426 1.00 0.00 C ATOM 76 CG1 ILE A 6 10.328 0.401 -3.352 1.00 0.00 C ATOM 77 CG2 ILE A 6 9.356 -1.329 -4.874 1.00 0.00 C ATOM 78 CD1 ILE A 6 10.247 1.041 -1.963 1.00 0.00 C ATOM 0 H ILE A 6 8.698 -0.862 -0.997 1.00 0.00 H new ATOM 0 HA ILE A 6 7.734 0.546 -3.395 1.00 0.00 H new ATOM 0 HB ILE A 6 9.770 -1.612 -2.776 1.00 0.00 H new ATOM 0 HG12 ILE A 6 11.354 0.100 -3.563 1.00 0.00 H new ATOM 0 HG13 ILE A 6 10.047 1.129 -4.113 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.361 -1.608 -5.191 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.702 -2.199 -4.935 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.975 -0.542 -5.525 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.910 1.905 -1.921 1.00 0.00 H new ATOM 0 HD12 ILE A 6 9.223 1.359 -1.768 1.00 0.00 H new ATOM 0 HD13 ILE A 6 10.551 0.314 -1.209 1.00 0.00 H new ATOM 90 N VAL A 7 6.075 -1.063 -4.305 1.00 0.00 N ATOM 91 CA VAL A 7 5.039 -2.010 -4.805 1.00 0.00 C ATOM 92 C VAL A 7 5.642 -2.908 -5.885 1.00 0.00 C ATOM 93 O VAL A 7 6.308 -2.444 -6.790 1.00 0.00 O ATOM 94 CB VAL A 7 3.869 -1.218 -5.392 1.00 0.00 C ATOM 95 CG1 VAL A 7 2.869 -2.181 -6.041 1.00 0.00 C ATOM 96 CG2 VAL A 7 3.177 -0.437 -4.272 1.00 0.00 C ATOM 0 H VAL A 7 6.031 -0.125 -4.703 1.00 0.00 H new ATOM 0 HA VAL A 7 4.684 -2.628 -3.980 1.00 0.00 H new ATOM 0 HB VAL A 7 4.240 -0.524 -6.147 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.037 -1.614 -6.458 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.364 -2.738 -6.837 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.494 -2.877 -5.290 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.342 0.129 -4.685 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.806 -1.132 -3.519 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.889 0.249 -3.813 1.00 0.00 H new ATOM 106 N ASN A 8 5.412 -4.195 -5.793 1.00 0.00 N ATOM 107 CA ASN A 8 5.962 -5.147 -6.808 1.00 0.00 C ATOM 108 C ASN A 8 4.847 -6.076 -7.284 1.00 0.00 C ATOM 109 O ASN A 8 4.463 -7.001 -6.597 1.00 0.00 O ATOM 110 CB ASN A 8 7.074 -5.979 -6.170 1.00 0.00 C ATOM 111 CG ASN A 8 7.673 -6.924 -7.214 1.00 0.00 C ATOM 112 OD1 ASN A 8 7.467 -8.120 -7.155 1.00 0.00 O ATOM 113 ND2 ASN A 8 8.408 -6.436 -8.175 1.00 0.00 N ATOM 0 H ASN A 8 4.862 -4.630 -5.052 1.00 0.00 H new ATOM 0 HA ASN A 8 6.362 -4.589 -7.655 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.849 -5.324 -5.771 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.678 -6.552 -5.331 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.809 -7.058 -8.876 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.581 -5.432 -8.225 1.00 0.00 H new ATOM 120 N VAL A 9 4.325 -5.835 -8.461 1.00 0.00 N ATOM 121 CA VAL A 9 3.229 -6.700 -9.002 1.00 0.00 C ATOM 122 C VAL A 9 3.515 -7.026 -10.468 1.00 0.00 C ATOM 123 O VAL A 9 4.225 -6.313 -11.148 1.00 0.00 O ATOM 124 CB VAL A 9 1.887 -5.964 -8.895 1.00 0.00 C ATOM 125 CG1 VAL A 9 1.523 -5.771 -7.420 1.00 0.00 C ATOM 126 CG2 VAL A 9 1.987 -4.596 -9.581 1.00 0.00 C ATOM 0 H VAL A 9 4.612 -5.072 -9.074 1.00 0.00 H new ATOM 0 HA VAL A 9 3.180 -7.623 -8.425 1.00 0.00 H new ATOM 0 HB VAL A 9 1.115 -6.556 -9.386 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.570 -5.248 -7.346 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.442 -6.744 -6.935 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.298 -5.184 -6.928 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.031 -4.078 -9.502 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.762 -4.002 -9.097 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.239 -4.734 -10.633 1.00 0.00 H new ATOM 136 N SER A 10 2.964 -8.104 -10.956 1.00 0.00 N ATOM 137 CA SER A 10 3.195 -8.490 -12.378 1.00 0.00 C ATOM 138 C SER A 10 2.217 -7.728 -13.274 1.00 0.00 C ATOM 139 O SER A 10 2.336 -7.723 -14.482 1.00 0.00 O ATOM 140 CB SER A 10 2.972 -9.994 -12.537 1.00 0.00 C ATOM 141 OG SER A 10 1.601 -10.293 -12.308 1.00 0.00 O ATOM 0 H SER A 10 2.362 -8.736 -10.429 1.00 0.00 H new ATOM 0 HA SER A 10 4.217 -8.243 -12.665 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.263 -10.313 -13.538 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.598 -10.542 -11.833 1.00 0.00 H new ATOM 0 HG SER A 10 1.455 -11.257 -12.411 1.00 0.00 H new ATOM 147 N SER A 11 1.245 -7.082 -12.683 1.00 0.00 N ATOM 148 CA SER A 11 0.244 -6.311 -13.481 1.00 0.00 C ATOM 149 C SER A 11 -0.041 -4.981 -12.779 1.00 0.00 C ATOM 150 O SER A 11 0.385 -3.930 -13.217 1.00 0.00 O ATOM 151 CB SER A 11 -1.051 -7.123 -13.586 1.00 0.00 C ATOM 152 OG SER A 11 -1.655 -7.207 -12.301 1.00 0.00 O ATOM 0 H SER A 11 1.101 -7.055 -11.674 1.00 0.00 H new ATOM 0 HA SER A 11 0.635 -6.120 -14.480 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.734 -6.651 -14.292 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.838 -8.122 -13.967 1.00 0.00 H new ATOM 0 HG SER A 11 -2.485 -7.724 -12.363 1.00 0.00 H new ATOM 158 N SER A 12 -0.758 -5.022 -11.690 1.00 0.00 N ATOM 159 CA SER A 12 -1.074 -3.767 -10.951 1.00 0.00 C ATOM 160 C SER A 12 -1.435 -4.111 -9.503 1.00 0.00 C ATOM 161 O SER A 12 -1.700 -5.251 -9.178 1.00 0.00 O ATOM 162 CB SER A 12 -2.257 -3.062 -11.618 1.00 0.00 C ATOM 163 OG SER A 12 -3.333 -3.979 -11.756 1.00 0.00 O ATOM 0 H SER A 12 -1.140 -5.874 -11.279 1.00 0.00 H new ATOM 0 HA SER A 12 -0.206 -3.107 -10.966 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.569 -2.205 -11.020 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.963 -2.679 -12.595 1.00 0.00 H new ATOM 0 HG SER A 12 -4.093 -3.530 -12.181 1.00 0.00 H new ATOM 169 N LEU A 13 -1.449 -3.129 -8.632 1.00 0.00 N ATOM 170 CA LEU A 13 -1.795 -3.379 -7.196 1.00 0.00 C ATOM 171 C LEU A 13 -3.111 -2.675 -6.871 1.00 0.00 C ATOM 172 O LEU A 13 -3.304 -1.516 -7.182 1.00 0.00 O ATOM 173 CB LEU A 13 -0.682 -2.822 -6.296 1.00 0.00 C ATOM 174 CG LEU A 13 -1.059 -2.981 -4.812 1.00 0.00 C ATOM 175 CD1 LEU A 13 -1.365 -4.454 -4.493 1.00 0.00 C ATOM 176 CD2 LEU A 13 0.111 -2.502 -3.946 1.00 0.00 C ATOM 0 H LEU A 13 -1.234 -2.158 -8.857 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.897 -4.450 -7.023 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.253 -3.345 -6.498 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.514 -1.769 -6.524 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.948 -2.386 -4.602 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.630 -4.551 -3.440 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.197 -4.795 -5.109 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.485 -5.062 -4.703 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.147 -2.611 -2.893 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.995 -3.100 -4.166 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.318 -1.454 -4.162 1.00 0.00 H new ATOM 188 N ASN A 14 -4.023 -3.374 -6.251 1.00 0.00 N ATOM 189 CA ASN A 14 -5.338 -2.765 -5.903 1.00 0.00 C ATOM 190 C ASN A 14 -5.272 -2.148 -4.504 1.00 0.00 C ATOM 191 O ASN A 14 -4.592 -2.644 -3.625 1.00 0.00 O ATOM 192 CB ASN A 14 -6.417 -3.847 -5.937 1.00 0.00 C ATOM 193 CG ASN A 14 -6.699 -4.234 -7.392 1.00 0.00 C ATOM 194 OD1 ASN A 14 -6.381 -3.494 -8.301 1.00 0.00 O ATOM 195 ND2 ASN A 14 -7.284 -5.371 -7.652 1.00 0.00 N ATOM 0 H ASN A 14 -3.912 -4.348 -5.969 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.578 -1.984 -6.624 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.090 -4.721 -5.373 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.328 -3.483 -5.462 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.474 -5.638 -8.618 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.551 -5.993 -6.889 1.00 0.00 H new ATOM 202 N VAL A 15 -5.979 -1.069 -4.292 1.00 0.00 N ATOM 203 CA VAL A 15 -5.973 -0.408 -2.952 1.00 0.00 C ATOM 204 C VAL A 15 -7.227 -0.834 -2.191 1.00 0.00 C ATOM 205 O VAL A 15 -8.322 -0.776 -2.711 1.00 0.00 O ATOM 206 CB VAL A 15 -5.979 1.113 -3.140 1.00 0.00 C ATOM 207 CG1 VAL A 15 -6.189 1.801 -1.787 1.00 0.00 C ATOM 208 CG2 VAL A 15 -4.641 1.556 -3.736 1.00 0.00 C ATOM 0 H VAL A 15 -6.564 -0.614 -4.993 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.084 -0.699 -2.393 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.790 1.391 -3.814 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.193 2.882 -1.925 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.142 1.486 -1.363 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.381 1.525 -1.109 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.643 2.638 -3.871 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.832 1.276 -3.062 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.494 1.071 -4.701 1.00 0.00 H new ATOM 218 N ARG A 16 -7.071 -1.275 -0.968 1.00 0.00 N ATOM 219 CA ARG A 16 -8.248 -1.725 -0.162 1.00 0.00 C ATOM 220 C ARG A 16 -8.502 -0.744 0.983 1.00 0.00 C ATOM 221 O ARG A 16 -7.588 -0.301 1.651 1.00 0.00 O ATOM 222 CB ARG A 16 -7.951 -3.107 0.418 1.00 0.00 C ATOM 223 CG ARG A 16 -7.873 -4.126 -0.722 1.00 0.00 C ATOM 224 CD ARG A 16 -7.553 -5.508 -0.153 1.00 0.00 C ATOM 225 NE ARG A 16 -7.423 -6.485 -1.271 1.00 0.00 N ATOM 226 CZ ARG A 16 -8.488 -6.915 -1.889 1.00 0.00 C ATOM 227 NH1 ARG A 16 -9.666 -6.479 -1.541 1.00 0.00 N ATOM 228 NH2 ARG A 16 -8.373 -7.776 -2.863 1.00 0.00 N ATOM 0 H ARG A 16 -6.173 -1.343 -0.490 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.131 -1.766 -0.800 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.011 -3.088 0.970 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.730 -3.393 1.125 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.819 -4.154 -1.263 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.105 -3.829 -1.437 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.628 -5.471 0.422 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.341 -5.823 0.531 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.501 -6.817 -1.553 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.756 -5.801 -0.785 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.498 -6.816 -2.025 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.451 -8.112 -3.140 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.205 -8.113 -3.347 1.00 0.00 H new ATOM 242 N GLU A 17 -9.740 -0.408 1.216 1.00 0.00 N ATOM 243 CA GLU A 17 -10.067 0.537 2.322 1.00 0.00 C ATOM 244 C GLU A 17 -10.079 -0.215 3.655 1.00 0.00 C ATOM 245 O GLU A 17 -9.698 0.311 4.681 1.00 0.00 O ATOM 246 CB GLU A 17 -11.447 1.154 2.071 1.00 0.00 C ATOM 247 CG GLU A 17 -11.359 2.166 0.925 1.00 0.00 C ATOM 248 CD GLU A 17 -10.543 3.379 1.377 1.00 0.00 C ATOM 249 OE1 GLU A 17 -10.884 3.949 2.400 1.00 0.00 O ATOM 250 OE2 GLU A 17 -9.589 3.713 0.696 1.00 0.00 O ATOM 0 H GLU A 17 -10.543 -0.748 0.687 1.00 0.00 H new ATOM 0 HA GLU A 17 -9.315 1.325 2.360 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.166 0.373 1.825 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.807 1.645 2.975 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.893 1.705 0.054 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.359 2.479 0.624 1.00 0.00 H new ATOM 257 N GLY A 18 -10.526 -1.442 3.649 1.00 0.00 N ATOM 258 CA GLY A 18 -10.576 -2.232 4.916 1.00 0.00 C ATOM 259 C GLY A 18 -9.322 -3.099 5.043 1.00 0.00 C ATOM 260 O GLY A 18 -8.482 -3.130 4.165 1.00 0.00 O ATOM 0 H GLY A 18 -10.860 -1.934 2.820 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.651 -1.560 5.771 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.466 -2.862 4.927 1.00 0.00 H new ATOM 264 N ALA A 19 -9.194 -3.809 6.134 1.00 0.00 N ATOM 265 CA ALA A 19 -8.001 -4.686 6.330 1.00 0.00 C ATOM 266 C ALA A 19 -8.351 -6.112 5.895 1.00 0.00 C ATOM 267 O ALA A 19 -7.514 -6.991 5.873 1.00 0.00 O ATOM 268 CB ALA A 19 -7.623 -4.689 7.814 1.00 0.00 C ATOM 0 H ALA A 19 -9.867 -3.819 6.900 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.165 -4.315 5.737 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.753 -5.327 7.966 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.388 -3.673 8.132 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.459 -5.069 8.402 1.00 0.00 H new ATOM 274 N SER A 20 -9.590 -6.345 5.553 1.00 0.00 N ATOM 275 CA SER A 20 -10.009 -7.710 5.121 1.00 0.00 C ATOM 276 C SER A 20 -9.753 -7.885 3.622 1.00 0.00 C ATOM 277 O SER A 20 -9.740 -6.933 2.866 1.00 0.00 O ATOM 278 CB SER A 20 -11.498 -7.896 5.410 1.00 0.00 C ATOM 279 OG SER A 20 -11.923 -9.155 4.901 1.00 0.00 O ATOM 0 H SER A 20 -10.333 -5.646 5.554 1.00 0.00 H new ATOM 0 HA SER A 20 -9.432 -8.454 5.670 1.00 0.00 H new ATOM 0 HB2 SER A 20 -11.681 -7.844 6.483 1.00 0.00 H new ATOM 0 HB3 SER A 20 -12.073 -7.092 4.950 1.00 0.00 H new ATOM 0 HG SER A 20 -12.877 -9.278 5.087 1.00 0.00 H new ATOM 285 N THR A 21 -9.555 -9.099 3.190 1.00 0.00 N ATOM 286 CA THR A 21 -9.300 -9.351 1.741 1.00 0.00 C ATOM 287 C THR A 21 -10.531 -8.947 0.921 1.00 0.00 C ATOM 288 O THR A 21 -10.426 -8.308 -0.107 1.00 0.00 O ATOM 289 CB THR A 21 -9.018 -10.841 1.531 1.00 0.00 C ATOM 290 OG1 THR A 21 -8.061 -11.278 2.484 1.00 0.00 O ATOM 291 CG2 THR A 21 -8.471 -11.063 0.121 1.00 0.00 C ATOM 0 H THR A 21 -9.558 -9.932 3.779 1.00 0.00 H new ATOM 0 HA THR A 21 -8.442 -8.763 1.416 1.00 0.00 H new ATOM 0 HB THR A 21 -9.941 -11.407 1.655 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.880 -12.232 2.352 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.270 -12.124 -0.029 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.205 -10.726 -0.611 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.547 -10.498 -0.004 1.00 0.00 H new ATOM 299 N SER A 22 -11.699 -9.319 1.370 1.00 0.00 N ATOM 300 CA SER A 22 -12.939 -8.963 0.621 1.00 0.00 C ATOM 301 C SER A 22 -13.228 -7.470 0.796 1.00 0.00 C ATOM 302 O SER A 22 -14.328 -7.006 0.567 1.00 0.00 O ATOM 303 CB SER A 22 -14.113 -9.779 1.163 1.00 0.00 C ATOM 304 OG SER A 22 -14.445 -9.315 2.465 1.00 0.00 O ATOM 0 H SER A 22 -11.849 -9.855 2.225 1.00 0.00 H new ATOM 0 HA SER A 22 -12.802 -9.184 -0.438 1.00 0.00 H new ATOM 0 HB2 SER A 22 -14.973 -9.685 0.500 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.851 -10.837 1.197 1.00 0.00 H new ATOM 0 HG SER A 22 -15.198 -9.835 2.815 1.00 0.00 H new ATOM 310 N SER A 23 -12.248 -6.715 1.208 1.00 0.00 N ATOM 311 CA SER A 23 -12.457 -5.254 1.407 1.00 0.00 C ATOM 312 C SER A 23 -12.767 -4.586 0.062 1.00 0.00 C ATOM 313 O SER A 23 -12.313 -5.017 -0.980 1.00 0.00 O ATOM 314 CB SER A 23 -11.189 -4.645 2.005 1.00 0.00 C ATOM 315 OG SER A 23 -11.119 -4.972 3.387 1.00 0.00 O ATOM 0 H SER A 23 -11.307 -7.049 1.416 1.00 0.00 H new ATOM 0 HA SER A 23 -13.296 -5.093 2.084 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.309 -5.024 1.485 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.195 -3.563 1.875 1.00 0.00 H new ATOM 0 HG SER A 23 -10.355 -5.566 3.544 1.00 0.00 H new ATOM 321 N LYS A 24 -13.545 -3.536 0.083 1.00 0.00 N ATOM 322 CA LYS A 24 -13.901 -2.834 -1.184 1.00 0.00 C ATOM 323 C LYS A 24 -12.684 -2.092 -1.742 1.00 0.00 C ATOM 324 O LYS A 24 -11.875 -1.557 -1.009 1.00 0.00 O ATOM 325 CB LYS A 24 -15.032 -1.841 -0.910 1.00 0.00 C ATOM 326 CG LYS A 24 -14.597 -0.840 0.158 1.00 0.00 C ATOM 327 CD LYS A 24 -15.768 0.091 0.479 1.00 0.00 C ATOM 328 CE LYS A 24 -15.324 1.148 1.491 1.00 0.00 C ATOM 329 NZ LYS A 24 -14.851 0.477 2.735 1.00 0.00 N ATOM 0 H LYS A 24 -13.951 -3.133 0.928 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.227 -3.569 -1.920 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -15.296 -1.315 -1.828 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -15.924 -2.374 -0.580 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.277 -1.366 1.058 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -13.743 -0.262 -0.194 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -16.123 0.573 -0.432 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.602 -0.484 0.881 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -14.526 1.759 1.069 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -16.152 1.819 1.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.710 1.188 3.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -15.561 -0.216 3.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.952 -0.010 2.546 1.00 0.00 H new ATOM 343 N VAL A 25 -12.550 -2.066 -3.046 1.00 0.00 N ATOM 344 CA VAL A 25 -11.390 -1.370 -3.686 1.00 0.00 C ATOM 345 C VAL A 25 -11.848 -0.025 -4.257 1.00 0.00 C ATOM 346 O VAL A 25 -12.838 0.060 -4.956 1.00 0.00 O ATOM 347 CB VAL A 25 -10.841 -2.246 -4.818 1.00 0.00 C ATOM 348 CG1 VAL A 25 -9.831 -1.452 -5.656 1.00 0.00 C ATOM 349 CG2 VAL A 25 -10.152 -3.475 -4.221 1.00 0.00 C ATOM 0 H VAL A 25 -13.201 -2.501 -3.700 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.611 -1.198 -2.943 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.666 -2.560 -5.458 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.447 -2.083 -6.457 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.322 -0.579 -6.086 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.006 -1.129 -5.021 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.761 -4.099 -5.025 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.332 -3.156 -3.578 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.872 -4.047 -3.635 1.00 0.00 H new ATOM 359 N ILE A 26 -11.127 1.025 -3.966 1.00 0.00 N ATOM 360 CA ILE A 26 -11.502 2.374 -4.489 1.00 0.00 C ATOM 361 C ILE A 26 -10.652 2.700 -5.724 1.00 0.00 C ATOM 362 O ILE A 26 -10.862 3.696 -6.387 1.00 0.00 O ATOM 363 CB ILE A 26 -11.243 3.418 -3.402 1.00 0.00 C ATOM 364 CG1 ILE A 26 -9.808 3.270 -2.878 1.00 0.00 C ATOM 365 CG2 ILE A 26 -12.230 3.204 -2.252 1.00 0.00 C ATOM 366 CD1 ILE A 26 -9.460 4.457 -1.977 1.00 0.00 C ATOM 0 H ILE A 26 -10.289 1.007 -3.385 1.00 0.00 H new ATOM 0 HA ILE A 26 -12.556 2.382 -4.766 1.00 0.00 H new ATOM 0 HB ILE A 26 -11.374 4.417 -3.817 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -9.709 2.338 -2.322 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.110 3.219 -3.713 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.049 3.946 -1.474 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -13.249 3.308 -2.623 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -12.095 2.205 -1.838 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.440 4.347 -1.608 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -9.542 5.383 -2.547 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.150 4.488 -1.134 1.00 0.00 H new ATOM 378 N GLY A 27 -9.691 1.870 -6.037 1.00 0.00 N ATOM 379 CA GLY A 27 -8.832 2.141 -7.226 1.00 0.00 C ATOM 380 C GLY A 27 -7.605 1.225 -7.205 1.00 0.00 C ATOM 381 O GLY A 27 -7.594 0.200 -6.555 1.00 0.00 O ATOM 0 H GLY A 27 -9.465 1.019 -5.522 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.402 1.979 -8.141 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.517 3.185 -7.227 1.00 0.00 H new ATOM 385 N SER A 28 -6.570 1.592 -7.920 1.00 0.00 N ATOM 386 CA SER A 28 -5.339 0.748 -7.953 1.00 0.00 C ATOM 387 C SER A 28 -4.122 1.628 -8.244 1.00 0.00 C ATOM 388 O SER A 28 -4.252 2.773 -8.629 1.00 0.00 O ATOM 389 CB SER A 28 -5.474 -0.308 -9.052 1.00 0.00 C ATOM 390 OG SER A 28 -6.618 -1.112 -8.793 1.00 0.00 O ATOM 0 H SER A 28 -6.526 2.442 -8.483 1.00 0.00 H new ATOM 0 HA SER A 28 -5.211 0.258 -6.988 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.566 0.173 -10.026 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.579 -0.929 -9.087 1.00 0.00 H new ATOM 0 HG SER A 28 -6.363 -2.058 -8.808 1.00 0.00 H new ATOM 396 N LEU A 29 -2.935 1.098 -8.053 1.00 0.00 N ATOM 397 CA LEU A 29 -1.686 1.887 -8.308 1.00 0.00 C ATOM 398 C LEU A 29 -0.765 1.101 -9.246 1.00 0.00 C ATOM 399 O LEU A 29 -0.824 -0.109 -9.325 1.00 0.00 O ATOM 400 CB LEU A 29 -0.970 2.147 -6.979 1.00 0.00 C ATOM 401 CG LEU A 29 -1.869 2.984 -6.058 1.00 0.00 C ATOM 402 CD1 LEU A 29 -1.179 3.156 -4.701 1.00 0.00 C ATOM 403 CD2 LEU A 29 -2.134 4.368 -6.685 1.00 0.00 C ATOM 0 H LEU A 29 -2.778 0.144 -7.728 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.944 2.838 -8.773 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.722 1.201 -6.498 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.030 2.670 -7.158 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.822 2.472 -5.925 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.813 3.750 -4.043 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.008 2.177 -4.253 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.224 3.664 -4.840 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.773 4.952 -6.022 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.188 4.889 -6.829 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.629 4.242 -7.648 1.00 0.00 H new ATOM 415 N SER A 30 0.070 1.793 -9.975 1.00 0.00 N ATOM 416 CA SER A 30 0.986 1.108 -10.932 1.00 0.00 C ATOM 417 C SER A 30 2.113 0.385 -10.182 1.00 0.00 C ATOM 418 O SER A 30 2.382 0.650 -9.028 1.00 0.00 O ATOM 419 CB SER A 30 1.585 2.149 -11.881 1.00 0.00 C ATOM 420 OG SER A 30 2.124 3.222 -11.122 1.00 0.00 O ATOM 0 H SER A 30 0.157 2.809 -9.948 1.00 0.00 H new ATOM 0 HA SER A 30 0.420 0.368 -11.497 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.364 1.694 -12.493 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.819 2.519 -12.563 1.00 0.00 H new ATOM 0 HG SER A 30 3.003 2.966 -10.772 1.00 0.00 H new ATOM 426 N GLY A 31 2.764 -0.536 -10.843 1.00 0.00 N ATOM 427 CA GLY A 31 3.870 -1.302 -10.195 1.00 0.00 C ATOM 428 C GLY A 31 5.080 -0.395 -9.942 1.00 0.00 C ATOM 429 O GLY A 31 5.194 0.678 -10.496 1.00 0.00 O ATOM 0 H GLY A 31 2.575 -0.792 -11.812 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.523 -1.725 -9.252 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.162 -2.138 -10.831 1.00 0.00 H new ATOM 433 N ASN A 32 5.979 -0.835 -9.099 1.00 0.00 N ATOM 434 CA ASN A 32 7.202 -0.033 -8.775 1.00 0.00 C ATOM 435 C ASN A 32 6.806 1.257 -8.049 1.00 0.00 C ATOM 436 O ASN A 32 7.634 1.931 -7.467 1.00 0.00 O ATOM 437 CB ASN A 32 7.963 0.313 -10.063 1.00 0.00 C ATOM 438 CG ASN A 32 9.398 0.721 -9.714 1.00 0.00 C ATOM 439 OD1 ASN A 32 9.671 1.132 -8.603 1.00 0.00 O ATOM 440 ND2 ASN A 32 10.332 0.621 -10.619 1.00 0.00 N ATOM 0 H ASN A 32 5.918 -1.730 -8.613 1.00 0.00 H new ATOM 0 HA ASN A 32 7.848 -0.626 -8.127 1.00 0.00 H new ATOM 0 HB2 ASN A 32 7.971 -0.545 -10.735 1.00 0.00 H new ATOM 0 HB3 ASN A 32 7.460 1.125 -10.588 1.00 0.00 H new ATOM 0 HD21 ASN A 32 11.291 0.888 -10.394 1.00 0.00 H new ATOM 0 HD22 ASN A 32 10.104 0.276 -11.551 1.00 0.00 H new ATOM 447 N THR A 33 5.550 1.605 -8.070 1.00 0.00 N ATOM 448 CA THR A 33 5.110 2.843 -7.373 1.00 0.00 C ATOM 449 C THR A 33 5.258 2.658 -5.860 1.00 0.00 C ATOM 450 O THR A 33 4.869 1.647 -5.308 1.00 0.00 O ATOM 451 CB THR A 33 3.647 3.126 -7.718 1.00 0.00 C ATOM 452 OG1 THR A 33 3.495 3.162 -9.131 1.00 0.00 O ATOM 453 CG2 THR A 33 3.229 4.472 -7.122 1.00 0.00 C ATOM 0 H THR A 33 4.809 1.085 -8.540 1.00 0.00 H new ATOM 0 HA THR A 33 5.726 3.683 -7.694 1.00 0.00 H new ATOM 0 HB THR A 33 3.017 2.339 -7.304 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.644 3.593 -9.358 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.186 4.671 -7.369 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.346 4.442 -6.039 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.857 5.263 -7.533 1.00 0.00 H new ATOM 461 N LYS A 34 5.819 3.627 -5.187 1.00 0.00 N ATOM 462 CA LYS A 34 5.998 3.516 -3.708 1.00 0.00 C ATOM 463 C LYS A 34 4.813 4.170 -2.996 1.00 0.00 C ATOM 464 O LYS A 34 4.254 5.141 -3.470 1.00 0.00 O ATOM 465 CB LYS A 34 7.293 4.223 -3.301 1.00 0.00 C ATOM 466 CG LYS A 34 7.240 5.689 -3.738 1.00 0.00 C ATOM 467 CD LYS A 34 8.578 6.360 -3.425 1.00 0.00 C ATOM 468 CE LYS A 34 8.553 7.811 -3.910 1.00 0.00 C ATOM 469 NZ LYS A 34 7.311 8.479 -3.427 1.00 0.00 N ATOM 0 H LYS A 34 6.163 4.495 -5.599 1.00 0.00 H new ATOM 0 HA LYS A 34 6.051 2.464 -3.426 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.429 4.160 -2.221 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.149 3.728 -3.760 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.028 5.755 -4.805 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.432 6.205 -3.220 1.00 0.00 H new ATOM 0 HD2 LYS A 34 8.770 6.328 -2.352 1.00 0.00 H new ATOM 0 HD3 LYS A 34 9.390 5.818 -3.910 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.430 8.343 -3.542 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.595 7.842 -4.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.445 9.510 -3.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.517 8.228 -4.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.103 8.166 -2.457 1.00 0.00 H new ATOM 483 N VAL A 35 4.427 3.641 -1.859 1.00 0.00 N ATOM 484 CA VAL A 35 3.275 4.214 -1.091 1.00 0.00 C ATOM 485 C VAL A 35 3.739 4.589 0.318 1.00 0.00 C ATOM 486 O VAL A 35 4.387 3.817 0.999 1.00 0.00 O ATOM 487 CB VAL A 35 2.147 3.180 -1.006 1.00 0.00 C ATOM 488 CG1 VAL A 35 1.539 2.978 -2.395 1.00 0.00 C ATOM 489 CG2 VAL A 35 2.694 1.844 -0.492 1.00 0.00 C ATOM 0 H VAL A 35 4.866 2.828 -1.426 1.00 0.00 H new ATOM 0 HA VAL A 35 2.906 5.105 -1.600 1.00 0.00 H new ATOM 0 HB VAL A 35 1.384 3.541 -0.317 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.736 2.243 -2.337 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.139 3.925 -2.758 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.308 2.622 -3.081 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.884 1.117 -0.436 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.462 1.479 -1.173 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.125 1.985 0.499 1.00 0.00 H new ATOM 499 N THR A 36 3.418 5.779 0.752 1.00 0.00 N ATOM 500 CA THR A 36 3.841 6.229 2.108 1.00 0.00 C ATOM 501 C THR A 36 3.145 5.395 3.187 1.00 0.00 C ATOM 502 O THR A 36 1.936 5.253 3.191 1.00 0.00 O ATOM 503 CB THR A 36 3.466 7.702 2.285 1.00 0.00 C ATOM 504 OG1 THR A 36 4.002 8.458 1.209 1.00 0.00 O ATOM 505 CG2 THR A 36 4.031 8.220 3.609 1.00 0.00 C ATOM 0 H THR A 36 2.878 6.462 0.221 1.00 0.00 H new ATOM 0 HA THR A 36 4.919 6.102 2.206 1.00 0.00 H new ATOM 0 HB THR A 36 2.381 7.802 2.294 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.761 9.401 1.320 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.763 9.269 3.733 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.617 7.639 4.433 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.116 8.121 3.605 1.00 0.00 H new ATOM 513 N ILE A 37 3.908 4.859 4.110 1.00 0.00 N ATOM 514 CA ILE A 37 3.326 4.037 5.217 1.00 0.00 C ATOM 515 C ILE A 37 3.402 4.825 6.524 1.00 0.00 C ATOM 516 O ILE A 37 4.450 5.309 6.904 1.00 0.00 O ATOM 517 CB ILE A 37 4.130 2.746 5.371 1.00 0.00 C ATOM 518 CG1 ILE A 37 4.025 1.919 4.089 1.00 0.00 C ATOM 519 CG2 ILE A 37 3.578 1.937 6.548 1.00 0.00 C ATOM 520 CD1 ILE A 37 5.061 0.795 4.119 1.00 0.00 C ATOM 0 H ILE A 37 4.923 4.958 4.143 1.00 0.00 H new ATOM 0 HA ILE A 37 2.288 3.800 4.984 1.00 0.00 H new ATOM 0 HB ILE A 37 5.175 2.992 5.558 1.00 0.00 H new ATOM 0 HG12 ILE A 37 3.023 1.501 3.995 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.189 2.555 3.219 1.00 0.00 H new ATOM 0 HG21 ILE A 37 4.151 1.017 6.658 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.657 2.525 7.462 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.532 1.693 6.363 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.985 0.206 3.205 1.00 0.00 H new ATOM 0 HD12 ILE A 37 6.061 1.223 4.193 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.877 0.153 4.980 1.00 0.00 H new ATOM 532 N VAL A 38 2.296 4.952 7.217 1.00 0.00 N ATOM 533 CA VAL A 38 2.284 5.706 8.512 1.00 0.00 C ATOM 534 C VAL A 38 2.046 4.730 9.669 1.00 0.00 C ATOM 535 O VAL A 38 2.014 5.114 10.822 1.00 0.00 O ATOM 536 CB VAL A 38 1.161 6.745 8.474 1.00 0.00 C ATOM 537 CG1 VAL A 38 1.517 7.835 7.460 1.00 0.00 C ATOM 538 CG2 VAL A 38 -0.153 6.076 8.057 1.00 0.00 C ATOM 0 H VAL A 38 1.395 4.563 6.940 1.00 0.00 H new ATOM 0 HA VAL A 38 3.241 6.207 8.657 1.00 0.00 H new ATOM 0 HB VAL A 38 1.042 7.184 9.465 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.720 8.578 7.429 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.450 8.316 7.755 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.635 7.389 6.473 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.948 6.821 8.032 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.038 5.634 7.067 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.408 5.297 8.775 1.00 0.00 H new ATOM 548 N GLY A 39 1.877 3.468 9.371 1.00 0.00 N ATOM 549 CA GLY A 39 1.642 2.469 10.453 1.00 0.00 C ATOM 550 C GLY A 39 1.446 1.080 9.839 1.00 0.00 C ATOM 551 O GLY A 39 1.576 0.895 8.645 1.00 0.00 O ATOM 0 H GLY A 39 1.892 3.087 8.425 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.488 2.457 11.140 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.763 2.748 11.034 1.00 0.00 H new ATOM 555 N GLU A 40 1.133 0.099 10.652 1.00 0.00 N ATOM 556 CA GLU A 40 0.926 -1.286 10.127 1.00 0.00 C ATOM 557 C GLU A 40 -0.250 -1.937 10.858 1.00 0.00 C ATOM 558 O GLU A 40 -0.556 -1.601 11.984 1.00 0.00 O ATOM 559 CB GLU A 40 2.188 -2.122 10.367 1.00 0.00 C ATOM 560 CG GLU A 40 1.988 -3.523 9.780 1.00 0.00 C ATOM 561 CD GLU A 40 3.279 -4.330 9.922 1.00 0.00 C ATOM 562 OE1 GLU A 40 4.149 -3.897 10.660 1.00 0.00 O ATOM 563 OE2 GLU A 40 3.375 -5.370 9.292 1.00 0.00 O ATOM 0 H GLU A 40 1.012 0.200 11.660 1.00 0.00 H new ATOM 0 HA GLU A 40 0.716 -1.237 9.058 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.050 -1.641 9.904 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.396 -2.189 11.435 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.172 -4.030 10.295 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.706 -3.451 8.729 1.00 0.00 H new ATOM 570 N GLU A 41 -0.907 -2.875 10.226 1.00 0.00 N ATOM 571 CA GLU A 41 -2.059 -3.558 10.884 1.00 0.00 C ATOM 572 C GLU A 41 -2.195 -4.980 10.330 1.00 0.00 C ATOM 573 O GLU A 41 -2.540 -5.183 9.183 1.00 0.00 O ATOM 574 CB GLU A 41 -3.346 -2.774 10.605 1.00 0.00 C ATOM 575 CG GLU A 41 -4.500 -3.367 11.421 1.00 0.00 C ATOM 576 CD GLU A 41 -4.285 -3.063 12.905 1.00 0.00 C ATOM 577 OE1 GLU A 41 -3.382 -2.301 13.209 1.00 0.00 O ATOM 578 OE2 GLU A 41 -5.026 -3.599 13.712 1.00 0.00 O ATOM 0 H GLU A 41 -0.695 -3.197 9.282 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.888 -3.603 11.960 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.207 -1.724 10.864 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.583 -2.812 9.542 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.449 -2.948 11.087 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.555 -4.444 11.264 1.00 0.00 H new ATOM 585 N GLY A 42 -1.935 -5.963 11.147 1.00 0.00 N ATOM 586 CA GLY A 42 -2.057 -7.378 10.694 1.00 0.00 C ATOM 587 C GLY A 42 -1.096 -7.659 9.532 1.00 0.00 C ATOM 588 O GLY A 42 0.013 -7.163 9.488 1.00 0.00 O ATOM 0 H GLY A 42 -1.641 -5.846 12.117 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.839 -8.051 11.523 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.082 -7.578 10.382 1.00 0.00 H new ATOM 592 N ALA A 43 -1.524 -8.463 8.597 1.00 0.00 N ATOM 593 CA ALA A 43 -0.658 -8.806 7.431 1.00 0.00 C ATOM 594 C ALA A 43 -0.805 -7.741 6.343 1.00 0.00 C ATOM 595 O ALA A 43 -0.457 -7.960 5.200 1.00 0.00 O ATOM 596 CB ALA A 43 -1.091 -10.162 6.869 1.00 0.00 C ATOM 0 H ALA A 43 -2.445 -8.901 8.590 1.00 0.00 H new ATOM 0 HA ALA A 43 0.382 -8.849 7.753 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.463 -10.420 6.016 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.987 -10.925 7.640 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -2.132 -10.108 6.550 1.00 0.00 H new ATOM 602 N PHE A 44 -1.328 -6.591 6.689 1.00 0.00 N ATOM 603 CA PHE A 44 -1.515 -5.501 5.681 1.00 0.00 C ATOM 604 C PHE A 44 -0.872 -4.218 6.199 1.00 0.00 C ATOM 605 O PHE A 44 -0.830 -3.967 7.388 1.00 0.00 O ATOM 606 CB PHE A 44 -3.011 -5.273 5.468 1.00 0.00 C ATOM 607 CG PHE A 44 -3.621 -6.526 4.890 1.00 0.00 C ATOM 608 CD1 PHE A 44 -4.065 -7.543 5.743 1.00 0.00 C ATOM 609 CD2 PHE A 44 -3.730 -6.679 3.502 1.00 0.00 C ATOM 610 CE1 PHE A 44 -4.621 -8.711 5.210 1.00 0.00 C ATOM 611 CE2 PHE A 44 -4.285 -7.848 2.968 1.00 0.00 C ATOM 612 CZ PHE A 44 -4.731 -8.864 3.823 1.00 0.00 C ATOM 0 H PHE A 44 -1.636 -6.359 7.633 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.048 -5.784 4.738 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.492 -5.022 6.413 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -3.171 -4.431 4.795 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.978 -7.426 6.813 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -3.386 -5.895 2.844 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -4.965 -9.495 5.869 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -4.369 -7.966 1.898 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.160 -9.766 3.412 1.00 0.00 H new ATOM 622 N TYR A 45 -0.367 -3.402 5.312 1.00 0.00 N ATOM 623 CA TYR A 45 0.284 -2.127 5.735 1.00 0.00 C ATOM 624 C TYR A 45 -0.696 -0.969 5.571 1.00 0.00 C ATOM 625 O TYR A 45 -1.524 -0.956 4.681 1.00 0.00 O ATOM 626 CB TYR A 45 1.524 -1.872 4.867 1.00 0.00 C ATOM 627 CG TYR A 45 2.663 -2.742 5.346 1.00 0.00 C ATOM 628 CD1 TYR A 45 3.219 -2.516 6.610 1.00 0.00 C ATOM 629 CD2 TYR A 45 3.164 -3.767 4.534 1.00 0.00 C ATOM 630 CE1 TYR A 45 4.275 -3.313 7.064 1.00 0.00 C ATOM 631 CE2 TYR A 45 4.221 -4.564 4.987 1.00 0.00 C ATOM 632 CZ TYR A 45 4.777 -4.337 6.253 1.00 0.00 C ATOM 633 OH TYR A 45 5.817 -5.124 6.702 1.00 0.00 O ATOM 0 H TYR A 45 -0.378 -3.565 4.305 1.00 0.00 H new ATOM 0 HA TYR A 45 0.580 -2.205 6.781 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.301 -2.090 3.823 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.808 -0.821 4.920 1.00 0.00 H new ATOM 0 HD1 TYR A 45 2.832 -1.725 7.236 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.735 -3.942 3.559 1.00 0.00 H new ATOM 0 HE1 TYR A 45 4.703 -3.138 8.040 1.00 0.00 H new ATOM 0 HE2 TYR A 45 4.608 -5.354 4.361 1.00 0.00 H new ATOM 0 HH TYR A 45 6.044 -5.788 6.018 1.00 0.00 H new ATOM 643 N LYS A 46 -0.597 0.010 6.427 1.00 0.00 N ATOM 644 CA LYS A 46 -1.503 1.188 6.343 1.00 0.00 C ATOM 645 C LYS A 46 -0.789 2.300 5.579 1.00 0.00 C ATOM 646 O LYS A 46 0.319 2.676 5.909 1.00 0.00 O ATOM 647 CB LYS A 46 -1.828 1.667 7.760 1.00 0.00 C ATOM 648 CG LYS A 46 -2.776 2.864 7.697 1.00 0.00 C ATOM 649 CD LYS A 46 -3.161 3.279 9.118 1.00 0.00 C ATOM 650 CE LYS A 46 -4.131 4.457 9.056 1.00 0.00 C ATOM 651 NZ LYS A 46 -3.424 5.648 8.509 1.00 0.00 N ATOM 0 H LYS A 46 0.080 0.044 7.189 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.426 0.921 5.828 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.285 0.859 8.331 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.911 1.945 8.279 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.297 3.695 7.180 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.668 2.606 7.127 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.622 2.441 9.641 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.270 3.556 9.682 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.986 4.207 8.427 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.520 4.676 10.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.087 6.216 7.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.057 6.224 9.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.634 5.337 7.908 1.00 0.00 H new ATOM 665 N ILE A 47 -1.413 2.825 4.553 1.00 0.00 N ATOM 666 CA ILE A 47 -0.779 3.917 3.749 1.00 0.00 C ATOM 667 C ILE A 47 -1.746 5.087 3.607 1.00 0.00 C ATOM 668 O ILE A 47 -2.948 4.935 3.710 1.00 0.00 O ATOM 669 CB ILE A 47 -0.406 3.382 2.361 1.00 0.00 C ATOM 670 CG1 ILE A 47 -1.644 2.774 1.685 1.00 0.00 C ATOM 671 CG2 ILE A 47 0.683 2.318 2.503 1.00 0.00 C ATOM 672 CD1 ILE A 47 -1.325 2.445 0.224 1.00 0.00 C ATOM 0 H ILE A 47 -2.340 2.542 4.236 1.00 0.00 H new ATOM 0 HA ILE A 47 0.121 4.261 4.259 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.034 4.201 1.746 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.952 1.871 2.212 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -2.479 3.473 1.737 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.950 1.936 1.517 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.563 2.758 2.972 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.314 1.500 3.121 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -2.205 2.014 -0.252 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.039 3.357 -0.300 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.503 1.730 0.183 1.00 0.00 H new ATOM 684 N GLU A 48 -1.225 6.260 3.370 1.00 0.00 N ATOM 685 CA GLU A 48 -2.104 7.457 3.218 1.00 0.00 C ATOM 686 C GLU A 48 -2.488 7.622 1.748 1.00 0.00 C ATOM 687 O GLU A 48 -1.645 7.825 0.897 1.00 0.00 O ATOM 688 CB GLU A 48 -1.350 8.701 3.691 1.00 0.00 C ATOM 689 CG GLU A 48 -1.079 8.599 5.195 1.00 0.00 C ATOM 690 CD GLU A 48 -2.404 8.634 5.961 1.00 0.00 C ATOM 691 OE1 GLU A 48 -3.377 9.111 5.398 1.00 0.00 O ATOM 692 OE2 GLU A 48 -2.423 8.186 7.095 1.00 0.00 O ATOM 0 H GLU A 48 -0.226 6.443 3.275 1.00 0.00 H new ATOM 0 HA GLU A 48 -3.006 7.327 3.816 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.410 8.797 3.148 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.934 9.596 3.477 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.544 7.675 5.416 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -0.440 9.422 5.516 1.00 0.00 H new ATOM 699 N TYR A 49 -3.760 7.535 1.446 1.00 0.00 N ATOM 700 CA TYR A 49 -4.219 7.684 0.030 1.00 0.00 C ATOM 701 C TYR A 49 -4.901 9.044 -0.142 1.00 0.00 C ATOM 702 O TYR A 49 -6.036 9.234 0.238 1.00 0.00 O ATOM 703 CB TYR A 49 -5.207 6.557 -0.289 1.00 0.00 C ATOM 704 CG TYR A 49 -5.552 6.583 -1.762 1.00 0.00 C ATOM 705 CD1 TYR A 49 -4.561 6.320 -2.715 1.00 0.00 C ATOM 706 CD2 TYR A 49 -6.861 6.865 -2.176 1.00 0.00 C ATOM 707 CE1 TYR A 49 -4.875 6.340 -4.077 1.00 0.00 C ATOM 708 CE2 TYR A 49 -7.175 6.884 -3.539 1.00 0.00 C ATOM 709 CZ TYR A 49 -6.182 6.623 -4.490 1.00 0.00 C ATOM 710 OH TYR A 49 -6.490 6.646 -5.834 1.00 0.00 O ATOM 0 H TYR A 49 -4.504 7.366 2.123 1.00 0.00 H new ATOM 0 HA TYR A 49 -3.369 7.626 -0.650 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -4.772 5.593 -0.024 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -6.111 6.673 0.308 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -3.552 6.101 -2.397 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -7.627 7.068 -1.443 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -4.109 6.137 -4.811 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -8.184 7.100 -3.858 1.00 0.00 H new ATOM 0 HH TYR A 49 -7.440 6.857 -5.948 1.00 0.00 H new ATOM 720 N LYS A 50 -4.204 9.989 -0.717 1.00 0.00 N ATOM 721 CA LYS A 50 -4.782 11.351 -0.929 1.00 0.00 C ATOM 722 C LYS A 50 -5.536 11.819 0.321 1.00 0.00 C ATOM 723 O LYS A 50 -4.977 12.471 1.180 1.00 0.00 O ATOM 724 CB LYS A 50 -5.745 11.329 -2.118 1.00 0.00 C ATOM 725 CG LYS A 50 -4.957 11.145 -3.416 1.00 0.00 C ATOM 726 CD LYS A 50 -5.903 11.319 -4.612 1.00 0.00 C ATOM 727 CE LYS A 50 -6.986 10.225 -4.602 1.00 0.00 C ATOM 728 NZ LYS A 50 -8.200 10.742 -3.909 1.00 0.00 N ATOM 0 H LYS A 50 -3.248 9.874 -1.053 1.00 0.00 H new ATOM 0 HA LYS A 50 -3.964 12.042 -1.130 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.465 10.519 -2.000 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.314 12.258 -2.155 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.147 11.872 -3.469 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -4.500 10.156 -3.440 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.370 12.303 -4.574 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.337 11.271 -5.542 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.233 9.932 -5.622 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.615 9.334 -4.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.479 10.080 -3.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.992 11.672 -3.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.977 10.835 -4.594 1.00 0.00 H new ATOM 742 N GLY A 51 -6.806 11.504 0.420 1.00 0.00 N ATOM 743 CA GLY A 51 -7.617 11.938 1.606 1.00 0.00 C ATOM 744 C GLY A 51 -8.337 10.733 2.209 1.00 0.00 C ATOM 745 O GLY A 51 -9.494 10.805 2.573 1.00 0.00 O ATOM 0 H GLY A 51 -7.320 10.961 -0.274 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -6.969 12.397 2.353 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -8.343 12.694 1.305 1.00 0.00 H new ATOM 749 N SER A 52 -7.663 9.625 2.320 1.00 0.00 N ATOM 750 CA SER A 52 -8.308 8.417 2.902 1.00 0.00 C ATOM 751 C SER A 52 -7.225 7.433 3.343 1.00 0.00 C ATOM 752 O SER A 52 -6.080 7.539 2.950 1.00 0.00 O ATOM 753 CB SER A 52 -9.205 7.761 1.852 1.00 0.00 C ATOM 754 OG SER A 52 -8.405 7.317 0.765 1.00 0.00 O ATOM 0 H SER A 52 -6.692 9.503 2.033 1.00 0.00 H new ATOM 0 HA SER A 52 -8.913 8.702 3.763 1.00 0.00 H new ATOM 0 HB2 SER A 52 -9.743 6.920 2.290 1.00 0.00 H new ATOM 0 HB3 SER A 52 -9.954 8.471 1.502 1.00 0.00 H new ATOM 0 HG SER A 52 -8.976 6.894 0.090 1.00 0.00 H new ATOM 760 N HIS A 53 -7.574 6.477 4.162 1.00 0.00 N ATOM 761 CA HIS A 53 -6.562 5.488 4.637 1.00 0.00 C ATOM 762 C HIS A 53 -6.605 4.243 3.747 1.00 0.00 C ATOM 763 O HIS A 53 -7.557 3.489 3.757 1.00 0.00 O ATOM 764 CB HIS A 53 -6.888 5.106 6.082 1.00 0.00 C ATOM 765 CG HIS A 53 -6.767 6.329 6.948 1.00 0.00 C ATOM 766 ND1 HIS A 53 -5.545 6.918 7.224 1.00 0.00 N ATOM 767 CD2 HIS A 53 -7.707 7.095 7.594 1.00 0.00 C ATOM 768 CE1 HIS A 53 -5.776 7.991 8.003 1.00 0.00 C ATOM 769 NE2 HIS A 53 -7.078 8.145 8.258 1.00 0.00 N ATOM 0 H HIS A 53 -8.518 6.338 4.523 1.00 0.00 H new ATOM 0 HA HIS A 53 -5.564 5.923 4.588 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.897 4.697 6.146 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -6.207 4.329 6.429 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -8.771 6.911 7.588 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -5.003 8.647 8.376 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -7.517 8.875 8.819 1.00 0.00 H new ATOM 777 N GLY A 54 -5.572 4.029 2.973 1.00 0.00 N ATOM 778 CA GLY A 54 -5.531 2.840 2.069 1.00 0.00 C ATOM 779 C GLY A 54 -4.760 1.705 2.745 1.00 0.00 C ATOM 780 O GLY A 54 -3.869 1.936 3.539 1.00 0.00 O ATOM 0 H GLY A 54 -4.750 4.631 2.928 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.544 2.515 1.834 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.054 3.105 1.125 1.00 0.00 H new ATOM 784 N TYR A 55 -5.103 0.478 2.434 1.00 0.00 N ATOM 785 CA TYR A 55 -4.402 -0.697 3.046 1.00 0.00 C ATOM 786 C TYR A 55 -3.940 -1.647 1.941 1.00 0.00 C ATOM 787 O TYR A 55 -4.644 -1.877 0.977 1.00 0.00 O ATOM 788 CB TYR A 55 -5.369 -1.424 3.983 1.00 0.00 C ATOM 789 CG TYR A 55 -5.745 -0.496 5.111 1.00 0.00 C ATOM 790 CD1 TYR A 55 -6.824 0.383 4.964 1.00 0.00 C ATOM 791 CD2 TYR A 55 -5.006 -0.506 6.299 1.00 0.00 C ATOM 792 CE1 TYR A 55 -7.164 1.252 6.007 1.00 0.00 C ATOM 793 CE2 TYR A 55 -5.347 0.362 7.343 1.00 0.00 C ATOM 794 CZ TYR A 55 -6.426 1.242 7.197 1.00 0.00 C ATOM 795 OH TYR A 55 -6.760 2.100 8.224 1.00 0.00 O ATOM 0 H TYR A 55 -5.845 0.238 1.777 1.00 0.00 H new ATOM 0 HA TYR A 55 -3.534 -0.357 3.611 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.260 -1.735 3.438 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.904 -2.328 4.377 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -7.394 0.391 4.047 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -4.172 -1.183 6.411 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -7.996 1.931 5.894 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.778 0.353 8.261 1.00 0.00 H new ATOM 0 HH TYR A 55 -6.148 1.963 8.977 1.00 0.00 H new ATOM 805 N VAL A 56 -2.757 -2.196 2.070 1.00 0.00 N ATOM 806 CA VAL A 56 -2.234 -3.133 1.026 1.00 0.00 C ATOM 807 C VAL A 56 -1.587 -4.348 1.696 1.00 0.00 C ATOM 808 O VAL A 56 -1.162 -4.297 2.833 1.00 0.00 O ATOM 809 CB VAL A 56 -1.195 -2.407 0.167 1.00 0.00 C ATOM 810 CG1 VAL A 56 -1.874 -1.272 -0.601 1.00 0.00 C ATOM 811 CG2 VAL A 56 -0.097 -1.828 1.064 1.00 0.00 C ATOM 0 H VAL A 56 -2.128 -2.035 2.857 1.00 0.00 H new ATOM 0 HA VAL A 56 -3.058 -3.469 0.397 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.752 -3.112 -0.537 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.136 -0.754 -1.213 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.654 -1.682 -1.243 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.317 -0.569 0.105 1.00 0.00 H new ATOM 0 HG21 VAL A 56 0.641 -1.312 0.449 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.537 -1.124 1.770 1.00 0.00 H new ATOM 0 HG23 VAL A 56 0.388 -2.635 1.612 1.00 0.00 H new ATOM 821 N ALA A 57 -1.517 -5.445 0.990 1.00 0.00 N ATOM 822 CA ALA A 57 -0.908 -6.680 1.564 1.00 0.00 C ATOM 823 C ALA A 57 0.617 -6.562 1.590 1.00 0.00 C ATOM 824 O ALA A 57 1.223 -5.952 0.731 1.00 0.00 O ATOM 825 CB ALA A 57 -1.310 -7.884 0.709 1.00 0.00 C ATOM 0 H ALA A 57 -1.858 -5.539 0.033 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.267 -6.810 2.585 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -0.867 -8.789 1.124 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -2.396 -7.980 0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -0.954 -7.741 -0.311 1.00 0.00 H new ATOM 831 N LYS A 58 1.239 -7.155 2.572 1.00 0.00 N ATOM 832 CA LYS A 58 2.725 -7.100 2.666 1.00 0.00 C ATOM 833 C LYS A 58 3.342 -7.926 1.534 1.00 0.00 C ATOM 834 O LYS A 58 4.528 -7.862 1.278 1.00 0.00 O ATOM 835 CB LYS A 58 3.169 -7.669 4.017 1.00 0.00 C ATOM 836 CG LYS A 58 2.703 -9.122 4.149 1.00 0.00 C ATOM 837 CD LYS A 58 3.055 -9.643 5.544 1.00 0.00 C ATOM 838 CE LYS A 58 2.552 -11.079 5.700 1.00 0.00 C ATOM 839 NZ LYS A 58 3.247 -11.959 4.718 1.00 0.00 N ATOM 0 H LYS A 58 0.779 -7.678 3.317 1.00 0.00 H new ATOM 0 HA LYS A 58 3.057 -6.066 2.579 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.254 -7.617 4.105 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.754 -7.070 4.828 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.627 -9.187 3.985 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.179 -9.739 3.387 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.134 -9.607 5.695 1.00 0.00 H new ATOM 0 HD3 LYS A 58 2.605 -9.005 6.305 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.736 -11.432 6.715 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.475 -11.118 5.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 3.162 -12.951 5.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 2.812 -11.844 3.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.252 -11.697 4.668 1.00 0.00 H new ATOM 853 N GLU A 59 2.548 -8.714 0.865 1.00 0.00 N ATOM 854 CA GLU A 59 3.084 -9.558 -0.241 1.00 0.00 C ATOM 855 C GLU A 59 3.529 -8.681 -1.419 1.00 0.00 C ATOM 856 O GLU A 59 4.486 -8.988 -2.101 1.00 0.00 O ATOM 857 CB GLU A 59 1.994 -10.523 -0.715 1.00 0.00 C ATOM 858 CG GLU A 59 2.578 -11.487 -1.750 1.00 0.00 C ATOM 859 CD GLU A 59 1.503 -12.489 -2.177 1.00 0.00 C ATOM 860 OE1 GLU A 59 0.501 -12.583 -1.487 1.00 0.00 O ATOM 861 OE2 GLU A 59 1.701 -13.147 -3.185 1.00 0.00 O ATOM 0 H GLU A 59 1.547 -8.811 1.037 1.00 0.00 H new ATOM 0 HA GLU A 59 3.944 -10.116 0.128 1.00 0.00 H new ATOM 0 HB2 GLU A 59 1.594 -11.081 0.132 1.00 0.00 H new ATOM 0 HB3 GLU A 59 1.164 -9.966 -1.150 1.00 0.00 H new ATOM 0 HG2 GLU A 59 2.938 -10.933 -2.617 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.435 -12.014 -1.330 1.00 0.00 H new ATOM 868 N TYR A 60 2.837 -7.601 -1.679 1.00 0.00 N ATOM 869 CA TYR A 60 3.223 -6.724 -2.831 1.00 0.00 C ATOM 870 C TYR A 60 4.134 -5.589 -2.354 1.00 0.00 C ATOM 871 O TYR A 60 4.631 -4.812 -3.145 1.00 0.00 O ATOM 872 CB TYR A 60 1.956 -6.126 -3.450 1.00 0.00 C ATOM 873 CG TYR A 60 0.902 -7.201 -3.579 1.00 0.00 C ATOM 874 CD1 TYR A 60 1.064 -8.230 -4.514 1.00 0.00 C ATOM 875 CD2 TYR A 60 -0.238 -7.171 -2.763 1.00 0.00 C ATOM 876 CE1 TYR A 60 0.089 -9.228 -4.633 1.00 0.00 C ATOM 877 CE2 TYR A 60 -1.212 -8.168 -2.884 1.00 0.00 C ATOM 878 CZ TYR A 60 -1.049 -9.197 -3.819 1.00 0.00 C ATOM 879 OH TYR A 60 -2.009 -10.180 -3.938 1.00 0.00 O ATOM 0 H TYR A 60 2.025 -7.288 -1.147 1.00 0.00 H new ATOM 0 HA TYR A 60 3.758 -7.321 -3.570 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.585 -5.311 -2.829 1.00 0.00 H new ATOM 0 HB3 TYR A 60 2.181 -5.704 -4.429 1.00 0.00 H new ATOM 0 HD1 TYR A 60 1.941 -8.254 -5.144 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -0.364 -6.378 -2.041 1.00 0.00 H new ATOM 0 HE1 TYR A 60 0.215 -10.022 -5.354 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -2.090 -8.144 -2.256 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.732 -10.010 -3.299 1.00 0.00 H new ATOM 889 N ILE A 61 4.362 -5.488 -1.068 1.00 0.00 N ATOM 890 CA ILE A 61 5.245 -4.403 -0.524 1.00 0.00 C ATOM 891 C ILE A 61 6.568 -5.025 -0.062 1.00 0.00 C ATOM 892 O ILE A 61 6.592 -6.003 0.656 1.00 0.00 O ATOM 893 CB ILE A 61 4.534 -3.708 0.656 1.00 0.00 C ATOM 894 CG1 ILE A 61 3.553 -2.652 0.123 1.00 0.00 C ATOM 895 CG2 ILE A 61 5.557 -3.020 1.576 1.00 0.00 C ATOM 896 CD1 ILE A 61 2.576 -3.283 -0.874 1.00 0.00 C ATOM 0 H ILE A 61 3.972 -6.115 -0.364 1.00 0.00 H new ATOM 0 HA ILE A 61 5.449 -3.660 -1.295 1.00 0.00 H new ATOM 0 HB ILE A 61 3.994 -4.465 1.225 1.00 0.00 H new ATOM 0 HG12 ILE A 61 3.001 -2.209 0.952 1.00 0.00 H new ATOM 0 HG13 ILE A 61 4.105 -1.845 -0.360 1.00 0.00 H new ATOM 0 HG21 ILE A 61 5.036 -2.536 2.402 1.00 0.00 H new ATOM 0 HG22 ILE A 61 6.250 -3.764 1.970 1.00 0.00 H new ATOM 0 HG23 ILE A 61 6.111 -2.272 1.009 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.888 -2.521 -1.241 1.00 0.00 H new ATOM 0 HD12 ILE A 61 3.132 -3.704 -1.711 1.00 0.00 H new ATOM 0 HD13 ILE A 61 2.011 -4.073 -0.379 1.00 0.00 H new ATOM 908 N LYS A 62 7.670 -4.455 -0.477 1.00 0.00 N ATOM 909 CA LYS A 62 9.002 -4.997 -0.077 1.00 0.00 C ATOM 910 C LYS A 62 9.964 -3.831 0.167 1.00 0.00 C ATOM 911 O LYS A 62 9.556 -2.689 0.231 1.00 0.00 O ATOM 912 CB LYS A 62 9.544 -5.893 -1.199 1.00 0.00 C ATOM 913 CG LYS A 62 9.887 -5.048 -2.432 1.00 0.00 C ATOM 914 CD LYS A 62 10.304 -5.969 -3.577 1.00 0.00 C ATOM 915 CE LYS A 62 10.709 -5.123 -4.783 1.00 0.00 C ATOM 916 NZ LYS A 62 11.076 -6.019 -5.914 1.00 0.00 N ATOM 0 H LYS A 62 7.704 -3.633 -1.079 1.00 0.00 H new ATOM 0 HA LYS A 62 8.905 -5.585 0.836 1.00 0.00 H new ATOM 0 HB2 LYS A 62 10.432 -6.423 -0.854 1.00 0.00 H new ATOM 0 HB3 LYS A 62 8.803 -6.648 -1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 62 9.025 -4.449 -2.727 1.00 0.00 H new ATOM 0 HG3 LYS A 62 10.693 -4.353 -2.198 1.00 0.00 H new ATOM 0 HD2 LYS A 62 11.136 -6.601 -3.266 1.00 0.00 H new ATOM 0 HD3 LYS A 62 9.481 -6.633 -3.843 1.00 0.00 H new ATOM 0 HE2 LYS A 62 9.887 -4.469 -5.075 1.00 0.00 H new ATOM 0 HE3 LYS A 62 11.551 -4.481 -4.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 11.352 -5.445 -6.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 11.872 -6.626 -5.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 10.260 -6.613 -6.165 1.00 0.00 H new ATOM 930 N ASP A 63 11.235 -4.123 0.292 1.00 0.00 N ATOM 931 CA ASP A 63 12.256 -3.054 0.525 1.00 0.00 C ATOM 932 C ASP A 63 11.899 -2.243 1.773 1.00 0.00 C ATOM 933 O ASP A 63 12.513 -2.389 2.810 1.00 0.00 O ATOM 934 CB ASP A 63 12.320 -2.119 -0.690 1.00 0.00 C ATOM 935 CG ASP A 63 12.958 -2.851 -1.869 1.00 0.00 C ATOM 936 OD1 ASP A 63 13.560 -3.887 -1.643 1.00 0.00 O ATOM 937 OD2 ASP A 63 12.835 -2.363 -2.980 1.00 0.00 O ATOM 0 H ASP A 63 11.614 -5.069 0.242 1.00 0.00 H new ATOM 0 HA ASP A 63 13.227 -3.526 0.672 1.00 0.00 H new ATOM 0 HB2 ASP A 63 11.318 -1.784 -0.957 1.00 0.00 H new ATOM 0 HB3 ASP A 63 12.899 -1.228 -0.446 1.00 0.00 H new ATOM 942 N ILE A 64 10.922 -1.385 1.676 1.00 0.00 N ATOM 943 CA ILE A 64 10.521 -0.553 2.847 1.00 0.00 C ATOM 944 C ILE A 64 11.725 0.253 3.332 1.00 0.00 C ATOM 945 O ILE A 64 12.394 -0.109 4.279 1.00 0.00 O ATOM 946 CB ILE A 64 9.992 -1.450 3.972 1.00 0.00 C ATOM 947 CG1 ILE A 64 8.758 -2.206 3.466 1.00 0.00 C ATOM 948 CG2 ILE A 64 9.605 -0.585 5.177 1.00 0.00 C ATOM 949 CD1 ILE A 64 8.371 -3.291 4.471 1.00 0.00 C ATOM 0 H ILE A 64 10.379 -1.223 0.828 1.00 0.00 H new ATOM 0 HA ILE A 64 9.728 0.133 2.550 1.00 0.00 H new ATOM 0 HB ILE A 64 10.763 -2.160 4.273 1.00 0.00 H new ATOM 0 HG12 ILE A 64 7.928 -1.514 3.326 1.00 0.00 H new ATOM 0 HG13 ILE A 64 8.967 -2.654 2.495 1.00 0.00 H new ATOM 0 HG21 ILE A 64 9.229 -1.223 5.977 1.00 0.00 H new ATOM 0 HG22 ILE A 64 10.480 -0.039 5.529 1.00 0.00 H new ATOM 0 HG23 ILE A 64 8.830 0.123 4.883 1.00 0.00 H new ATOM 0 HD11 ILE A 64 7.494 -3.827 4.108 1.00 0.00 H new ATOM 0 HD12 ILE A 64 9.199 -3.990 4.589 1.00 0.00 H new ATOM 0 HD13 ILE A 64 8.144 -2.832 5.433 1.00 0.00 H new