USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 485 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 20 HIS : no HD1:sc= 0 K(o=0,f=-0.55) USER MOD Set 1.2: A 53 HIS : no HE2:sc= 0 X(o=0,f=-0.13) USER MOD Set 2.1: A 51 THR OG1 : rot 129:sc= 2.4 USER MOD Set 2.2: A 54 LYS NZ :NH3+ 169:sc= 1.24 (180deg=0) USER MOD Set 3.1: A 45 HIS : no HD1:sc= 0 X(o=0.17,f=0.17) USER MOD Set 3.2: A 66 HIS : no HE2:sc= 0.166 K(o=0.17,f=-5.6!) USER MOD Set 4.1: A 42 LYS NZ :NH3+ -174:sc= 0.442 (180deg=0.389) USER MOD Set 4.2: A 43 SER OG : rot 101:sc= 1.34 USER MOD Set 5.1: A 17 HIS : no HE2:sc= -0.0803 X(o=-1.6,f=-1.5) USER MOD Set 5.2: A 26 CYS SG : rot 180:sc= 0 USER MOD Set 5.3: A 30 HIS : no HD1:sc= -1.49 X(o=-1.6,f=-2) USER MOD Single : A 5 THR OG1 : rot 100:sc= 0.0487 USER MOD Single : A 6 TYR OH : rot 86:sc= 1.13 USER MOD Single : A 8 ASN : amide:sc= 0.14 K(o=0.14,f=-0.88) USER MOD Single : A 9 LYS NZ :NH3+ -170:sc=-0.00665 (180deg=-0.106) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.8 K(o=-0.8,f=0) USER MOD Single : A 14 THR OG1 : rot -170:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -129:sc= -0.358 (180deg=-1.22!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 180:sc= -0.131 USER MOD Single : A 33 THR OG1 : rot -69:sc= 0.759 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 174:sc= 1.16 (180deg=1.12) USER MOD Single : A 49 CYS SG : rot 180:sc= 0.0244 USER MOD Single : A 50 LYS NZ :NH3+ -179:sc= 2.35 (180deg=2.24) USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.0251 K(o=-0.025,f=-2.4!) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 THR OG1 : rot 47:sc= 1.09 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 CYS SG : rot 180:sc= -0.355 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 9.218 0.109 -10.716 1.00 0.00 N ATOM 14 CA ASP A 2 7.795 -0.140 -10.561 1.00 0.00 C ATOM 15 C ASP A 2 7.467 -1.276 -9.569 1.00 0.00 C ATOM 16 O ASP A 2 6.752 -2.206 -9.919 1.00 0.00 O ATOM 17 CB ASP A 2 7.286 -0.497 -11.977 1.00 0.00 C ATOM 18 CG ASP A 2 8.039 -1.639 -12.677 1.00 0.00 C ATOM 19 OD1 ASP A 2 9.220 -1.880 -12.307 1.00 0.00 O ATOM 20 OD2 ASP A 2 7.465 -2.182 -13.641 1.00 0.00 O ATOM 0 HA ASP A 2 7.310 0.741 -10.141 1.00 0.00 H new ATOM 0 HB2 ASP A 2 6.232 -0.767 -11.909 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.347 0.394 -12.602 1.00 0.00 H new ATOM 25 N VAL A 3 7.975 -1.200 -8.333 1.00 0.00 N ATOM 26 CA VAL A 3 7.701 -2.087 -7.202 1.00 0.00 C ATOM 27 C VAL A 3 8.653 -1.708 -6.066 1.00 0.00 C ATOM 28 O VAL A 3 9.826 -1.445 -6.324 1.00 0.00 O ATOM 29 CB VAL A 3 7.791 -3.592 -7.559 1.00 0.00 C ATOM 30 CG1 VAL A 3 9.088 -3.975 -8.285 1.00 0.00 C ATOM 31 CG2 VAL A 3 7.635 -4.487 -6.322 1.00 0.00 C ATOM 0 H VAL A 3 8.635 -0.464 -8.082 1.00 0.00 H new ATOM 0 HA VAL A 3 6.666 -1.947 -6.891 1.00 0.00 H new ATOM 0 HB VAL A 3 6.959 -3.760 -8.243 1.00 0.00 H new ATOM 0 HG11 VAL A 3 9.081 -5.043 -8.503 1.00 0.00 H new ATOM 0 HG12 VAL A 3 9.162 -3.415 -9.217 1.00 0.00 H new ATOM 0 HG13 VAL A 3 9.943 -3.740 -7.651 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.705 -5.533 -6.619 1.00 0.00 H new ATOM 0 HG22 VAL A 3 8.425 -4.260 -5.606 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.664 -4.304 -5.861 1.00 0.00 H new ATOM 41 N VAL A 4 8.155 -1.681 -4.826 1.00 0.00 N ATOM 42 CA VAL A 4 8.962 -1.555 -3.620 1.00 0.00 C ATOM 43 C VAL A 4 8.573 -2.699 -2.697 1.00 0.00 C ATOM 44 O VAL A 4 7.520 -3.320 -2.856 1.00 0.00 O ATOM 45 CB VAL A 4 8.751 -0.185 -2.946 1.00 0.00 C ATOM 46 CG1 VAL A 4 9.476 -0.069 -1.589 1.00 0.00 C ATOM 47 CG2 VAL A 4 9.276 0.928 -3.855 1.00 0.00 C ATOM 0 H VAL A 4 7.155 -1.748 -4.634 1.00 0.00 H new ATOM 0 HA VAL A 4 10.023 -1.611 -3.862 1.00 0.00 H new ATOM 0 HB VAL A 4 7.679 -0.088 -2.775 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.292 0.916 -1.161 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.102 -0.835 -0.910 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.547 -0.206 -1.736 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.124 1.894 -3.373 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.340 0.777 -4.038 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.739 0.907 -4.803 1.00 0.00 H new ATOM 57 N THR A 5 9.430 -2.959 -1.712 1.00 0.00 N ATOM 58 CA THR A 5 9.041 -3.640 -0.513 1.00 0.00 C ATOM 59 C THR A 5 9.584 -2.929 0.722 1.00 0.00 C ATOM 60 O THR A 5 10.677 -2.371 0.696 1.00 0.00 O ATOM 61 CB THR A 5 9.489 -5.102 -0.603 1.00 0.00 C ATOM 62 OG1 THR A 5 9.527 -5.663 0.685 1.00 0.00 O ATOM 63 CG2 THR A 5 10.884 -5.278 -1.222 1.00 0.00 C ATOM 0 H THR A 5 10.415 -2.695 -1.738 1.00 0.00 H new ATOM 0 HA THR A 5 7.956 -3.625 -0.412 1.00 0.00 H new ATOM 0 HB THR A 5 8.765 -5.599 -1.248 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.716 -6.192 0.835 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.137 -6.338 -1.254 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.887 -4.873 -2.234 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.620 -4.748 -0.617 1.00 0.00 H new ATOM 71 N TYR A 6 8.796 -2.983 1.799 1.00 0.00 N ATOM 72 CA TYR A 6 9.171 -2.508 3.129 1.00 0.00 C ATOM 73 C TYR A 6 10.166 -3.439 3.834 1.00 0.00 C ATOM 74 O TYR A 6 10.974 -2.973 4.630 1.00 0.00 O ATOM 75 CB TYR A 6 7.914 -2.313 3.982 1.00 0.00 C ATOM 76 CG TYR A 6 6.968 -1.258 3.446 1.00 0.00 C ATOM 77 CD1 TYR A 6 7.412 0.068 3.269 1.00 0.00 C ATOM 78 CD2 TYR A 6 5.683 -1.623 3.016 1.00 0.00 C ATOM 79 CE1 TYR A 6 6.587 1.007 2.629 1.00 0.00 C ATOM 80 CE2 TYR A 6 4.849 -0.677 2.405 1.00 0.00 C ATOM 81 CZ TYR A 6 5.282 0.648 2.254 1.00 0.00 C ATOM 82 OH TYR A 6 4.487 1.541 1.603 1.00 0.00 O ATOM 0 H TYR A 6 7.853 -3.370 1.766 1.00 0.00 H new ATOM 0 HA TYR A 6 9.680 -1.553 3.003 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.383 -3.262 4.052 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.212 -2.040 4.994 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.388 0.362 3.626 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.336 -2.636 3.156 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.955 2.002 2.426 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.872 -0.969 2.050 1.00 0.00 H new ATOM 0 HH TYR A 6 4.658 1.489 0.639 1.00 0.00 H new ATOM 92 N GLU A 7 10.097 -4.745 3.543 1.00 0.00 N ATOM 93 CA GLU A 7 10.951 -5.789 4.083 1.00 0.00 C ATOM 94 C GLU A 7 10.901 -5.879 5.613 1.00 0.00 C ATOM 95 O GLU A 7 11.731 -5.328 6.331 1.00 0.00 O ATOM 96 CB GLU A 7 12.365 -5.656 3.560 1.00 0.00 C ATOM 97 CG GLU A 7 12.457 -5.642 2.028 1.00 0.00 C ATOM 98 CD GLU A 7 13.889 -5.754 1.516 1.00 0.00 C ATOM 99 OE1 GLU A 7 14.793 -5.971 2.354 1.00 0.00 O ATOM 100 OE2 GLU A 7 14.044 -5.629 0.283 1.00 0.00 O ATOM 0 H GLU A 7 9.405 -5.111 2.890 1.00 0.00 H new ATOM 0 HA GLU A 7 10.552 -6.739 3.727 1.00 0.00 H new ATOM 0 HB2 GLU A 7 12.802 -4.737 3.950 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.964 -6.482 3.944 1.00 0.00 H new ATOM 0 HG2 GLU A 7 11.868 -6.467 1.627 1.00 0.00 H new ATOM 0 HG3 GLU A 7 12.013 -4.720 1.651 1.00 0.00 H new ATOM 107 N ASN A 8 9.914 -6.631 6.096 1.00 0.00 N ATOM 108 CA ASN A 8 9.526 -6.705 7.503 1.00 0.00 C ATOM 109 C ASN A 8 9.943 -8.053 8.093 1.00 0.00 C ATOM 110 O ASN A 8 10.324 -8.958 7.349 1.00 0.00 O ATOM 111 CB ASN A 8 8.011 -6.499 7.633 1.00 0.00 C ATOM 112 CG ASN A 8 7.483 -5.487 6.623 1.00 0.00 C ATOM 113 OD1 ASN A 8 7.748 -4.299 6.723 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.770 -5.958 5.603 1.00 0.00 N ATOM 0 H ASN A 8 9.342 -7.227 5.497 1.00 0.00 H new ATOM 0 HA ASN A 8 10.034 -5.917 8.060 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.502 -7.452 7.491 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.777 -6.160 8.642 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.431 -5.322 4.881 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.563 -6.955 5.543 1.00 0.00 H new ATOM 121 N LYS A 9 9.838 -8.214 9.416 1.00 0.00 N ATOM 122 CA LYS A 9 10.166 -9.456 10.100 1.00 0.00 C ATOM 123 C LYS A 9 9.033 -10.460 9.892 1.00 0.00 C ATOM 124 O LYS A 9 9.289 -11.635 9.637 1.00 0.00 O ATOM 125 CB LYS A 9 10.417 -9.169 11.587 1.00 0.00 C ATOM 126 CG LYS A 9 10.824 -10.427 12.374 1.00 0.00 C ATOM 127 CD LYS A 9 12.019 -10.167 13.304 1.00 0.00 C ATOM 128 CE LYS A 9 13.344 -9.938 12.557 1.00 0.00 C ATOM 129 NZ LYS A 9 13.762 -11.115 11.766 1.00 0.00 N ATOM 0 H LYS A 9 9.519 -7.475 10.043 1.00 0.00 H new ATOM 0 HA LYS A 9 11.077 -9.891 9.689 1.00 0.00 H new ATOM 0 HB2 LYS A 9 11.201 -8.417 11.680 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.515 -8.745 12.028 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.976 -10.775 12.963 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.076 -11.225 11.676 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.805 -9.295 13.922 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.134 -11.015 13.979 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.240 -9.078 11.895 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.125 -9.693 13.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.733 -10.975 11.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.726 -11.966 12.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.121 -11.234 10.955 1.00 0.00 H new ATOM 143 N LYS A 10 7.787 -9.992 9.997 1.00 0.00 N ATOM 144 CA LYS A 10 6.592 -10.771 9.663 1.00 0.00 C ATOM 145 C LYS A 10 6.718 -11.392 8.274 1.00 0.00 C ATOM 146 O LYS A 10 6.498 -12.590 8.100 1.00 0.00 O ATOM 147 CB LYS A 10 5.379 -9.836 9.778 1.00 0.00 C ATOM 148 CG LYS A 10 4.134 -9.977 8.892 1.00 0.00 C ATOM 149 CD LYS A 10 3.466 -11.358 8.827 1.00 0.00 C ATOM 150 CE LYS A 10 3.193 -11.961 10.209 1.00 0.00 C ATOM 151 NZ LYS A 10 2.618 -13.317 10.097 1.00 0.00 N ATOM 0 H LYS A 10 7.577 -9.048 10.321 1.00 0.00 H new ATOM 0 HA LYS A 10 6.469 -11.606 10.353 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.034 -9.900 10.810 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.753 -8.823 9.629 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.391 -9.259 9.239 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.408 -9.687 7.878 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.526 -11.275 8.282 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.104 -12.037 8.261 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.121 -12.003 10.780 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.508 -11.317 10.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.444 -13.700 11.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.721 -13.272 9.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.284 -13.936 9.591 1.00 0.00 H new ATOM 165 N GLY A 11 7.024 -10.559 7.282 1.00 0.00 N ATOM 166 CA GLY A 11 7.113 -10.973 5.898 1.00 0.00 C ATOM 167 C GLY A 11 7.213 -9.731 5.028 1.00 0.00 C ATOM 168 O GLY A 11 6.469 -8.766 5.247 1.00 0.00 O ATOM 0 H GLY A 11 7.218 -9.568 7.426 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.984 -11.611 5.749 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.237 -11.560 5.621 1.00 0.00 H new ATOM 172 N ASN A 12 8.143 -9.752 4.069 1.00 0.00 N ATOM 173 CA ASN A 12 8.351 -8.681 3.101 1.00 0.00 C ATOM 174 C ASN A 12 7.018 -8.362 2.428 1.00 0.00 C ATOM 175 O ASN A 12 6.350 -9.262 1.917 1.00 0.00 O ATOM 176 CB ASN A 12 9.375 -9.094 2.033 1.00 0.00 C ATOM 177 CG ASN A 12 10.806 -9.343 2.520 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.689 -9.583 1.705 1.00 0.00 O ATOM 179 ND2 ASN A 12 11.074 -9.317 3.825 1.00 0.00 N ATOM 0 H ASN A 12 8.785 -10.535 3.945 1.00 0.00 H new ATOM 0 HA ASN A 12 8.736 -7.805 3.622 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.016 -10.002 1.549 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.405 -8.317 1.270 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.022 -9.498 4.155 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.331 -9.116 4.494 1.00 0.00 H new ATOM 186 N VAL A 13 6.626 -7.091 2.464 1.00 0.00 N ATOM 187 CA VAL A 13 5.441 -6.599 1.785 1.00 0.00 C ATOM 188 C VAL A 13 5.874 -6.107 0.418 1.00 0.00 C ATOM 189 O VAL A 13 6.431 -5.020 0.331 1.00 0.00 O ATOM 190 CB VAL A 13 4.799 -5.463 2.594 1.00 0.00 C ATOM 191 CG1 VAL A 13 3.806 -4.658 1.744 1.00 0.00 C ATOM 192 CG2 VAL A 13 4.069 -6.054 3.794 1.00 0.00 C ATOM 0 H VAL A 13 7.133 -6.368 2.974 1.00 0.00 H new ATOM 0 HA VAL A 13 4.697 -7.389 1.684 1.00 0.00 H new ATOM 0 HB VAL A 13 5.590 -4.789 2.922 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.371 -3.862 2.349 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.327 -4.222 0.891 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.014 -5.317 1.387 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.611 -5.252 4.372 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.295 -6.739 3.448 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.778 -6.594 4.421 1.00 0.00 H new ATOM 202 N THR A 14 5.609 -6.875 -0.634 1.00 0.00 N ATOM 203 CA THR A 14 5.814 -6.399 -1.991 1.00 0.00 C ATOM 204 C THR A 14 4.610 -5.546 -2.382 1.00 0.00 C ATOM 205 O THR A 14 3.472 -5.956 -2.153 1.00 0.00 O ATOM 206 CB THR A 14 6.013 -7.593 -2.930 1.00 0.00 C ATOM 207 OG1 THR A 14 6.988 -8.456 -2.378 1.00 0.00 O ATOM 208 CG2 THR A 14 6.489 -7.147 -4.314 1.00 0.00 C ATOM 0 H THR A 14 5.252 -7.828 -0.570 1.00 0.00 H new ATOM 0 HA THR A 14 6.711 -5.784 -2.064 1.00 0.00 H new ATOM 0 HB THR A 14 5.054 -8.100 -3.039 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.236 -9.135 -3.040 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.619 -8.020 -4.953 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.748 -6.481 -4.756 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.439 -6.621 -4.220 1.00 0.00 H new ATOM 216 N PHE A 15 4.840 -4.359 -2.947 1.00 0.00 N ATOM 217 CA PHE A 15 3.764 -3.504 -3.418 1.00 0.00 C ATOM 218 C PHE A 15 4.216 -2.754 -4.663 1.00 0.00 C ATOM 219 O PHE A 15 5.360 -2.302 -4.742 1.00 0.00 O ATOM 220 CB PHE A 15 3.297 -2.569 -2.299 1.00 0.00 C ATOM 221 CG PHE A 15 4.274 -1.497 -1.869 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.341 -1.816 -1.009 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.048 -0.158 -2.238 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.164 -0.799 -0.503 1.00 0.00 C ATOM 225 CE2 PHE A 15 4.864 0.861 -1.723 1.00 0.00 C ATOM 226 CZ PHE A 15 5.915 0.540 -0.849 1.00 0.00 C ATOM 0 H PHE A 15 5.773 -3.971 -3.087 1.00 0.00 H new ATOM 0 HA PHE A 15 2.902 -4.110 -3.697 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.376 -2.083 -2.621 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.049 -3.175 -1.428 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.527 -2.845 -0.738 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.246 0.086 -2.918 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.987 -1.045 0.151 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.684 1.890 -1.998 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.534 1.325 -0.441 1.00 0.00 H new ATOM 236 N ASP A 16 3.324 -2.664 -5.652 1.00 0.00 N ATOM 237 CA ASP A 16 3.584 -1.897 -6.856 1.00 0.00 C ATOM 238 C ASP A 16 3.528 -0.406 -6.507 1.00 0.00 C ATOM 239 O ASP A 16 3.051 -0.024 -5.438 1.00 0.00 O ATOM 240 CB ASP A 16 2.599 -2.292 -7.962 1.00 0.00 C ATOM 241 CG ASP A 16 3.134 -1.997 -9.363 1.00 0.00 C ATOM 242 OD1 ASP A 16 3.461 -0.816 -9.629 1.00 0.00 O ATOM 243 OD2 ASP A 16 3.151 -2.948 -10.167 1.00 0.00 O ATOM 0 H ASP A 16 2.411 -3.119 -5.635 1.00 0.00 H new ATOM 0 HA ASP A 16 4.579 -2.113 -7.245 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.375 -3.356 -7.880 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.661 -1.756 -7.816 1.00 0.00 H new ATOM 248 N HIS A 17 4.016 0.428 -7.416 1.00 0.00 N ATOM 249 CA HIS A 17 4.096 1.867 -7.284 1.00 0.00 C ATOM 250 C HIS A 17 3.503 2.461 -8.561 1.00 0.00 C ATOM 251 O HIS A 17 2.432 3.067 -8.542 1.00 0.00 O ATOM 252 CB HIS A 17 5.573 2.233 -7.048 1.00 0.00 C ATOM 253 CG HIS A 17 5.848 3.668 -6.680 1.00 0.00 C ATOM 254 ND1 HIS A 17 7.098 4.219 -6.511 1.00 0.00 N ATOM 255 CD2 HIS A 17 4.936 4.584 -6.231 1.00 0.00 C ATOM 256 CE1 HIS A 17 6.931 5.441 -5.975 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.631 5.707 -5.775 1.00 0.00 N ATOM 0 H HIS A 17 4.384 0.097 -8.308 1.00 0.00 H new ATOM 0 HA HIS A 17 3.534 2.268 -6.441 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.963 1.594 -6.255 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.134 1.997 -7.952 1.00 0.00 H new ATOM 0 HD1 HIS A 17 7.988 3.781 -6.749 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.863 4.460 -6.229 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.737 6.119 -5.737 1.00 0.00 H new ATOM 265 N LYS A 18 4.183 2.214 -9.683 1.00 0.00 N ATOM 266 CA LYS A 18 3.765 2.576 -11.025 1.00 0.00 C ATOM 267 C LYS A 18 2.312 2.182 -11.282 1.00 0.00 C ATOM 268 O LYS A 18 1.508 3.012 -11.689 1.00 0.00 O ATOM 269 CB LYS A 18 4.701 1.882 -12.022 1.00 0.00 C ATOM 270 CG LYS A 18 4.193 2.011 -13.461 1.00 0.00 C ATOM 271 CD LYS A 18 5.281 1.608 -14.467 1.00 0.00 C ATOM 272 CE LYS A 18 4.855 1.872 -15.919 1.00 0.00 C ATOM 273 NZ LYS A 18 3.588 1.201 -16.274 1.00 0.00 N ATOM 0 H LYS A 18 5.082 1.733 -9.672 1.00 0.00 H new ATOM 0 HA LYS A 18 3.825 3.658 -11.145 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.698 2.316 -11.948 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.793 0.828 -11.762 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.314 1.381 -13.598 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.881 3.038 -13.650 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.195 2.161 -14.252 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.513 0.550 -14.345 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.748 2.946 -16.072 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.642 1.531 -16.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.716 0.661 -17.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.311 0.555 -15.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.844 1.914 -16.411 1.00 0.00 H new ATOM 287 N ALA A 19 1.979 0.909 -11.081 1.00 0.00 N ATOM 288 CA ALA A 19 0.644 0.404 -11.356 1.00 0.00 C ATOM 289 C ALA A 19 -0.400 1.228 -10.619 1.00 0.00 C ATOM 290 O ALA A 19 -1.288 1.798 -11.243 1.00 0.00 O ATOM 291 CB ALA A 19 0.523 -1.039 -10.900 1.00 0.00 C ATOM 0 H ALA A 19 2.626 0.205 -10.725 1.00 0.00 H new ATOM 0 HA ALA A 19 0.476 0.471 -12.431 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.482 -1.405 -11.112 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.251 -1.651 -11.432 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.712 -1.099 -9.828 1.00 0.00 H new ATOM 297 N HIS A 20 -0.288 1.297 -9.288 1.00 0.00 N ATOM 298 CA HIS A 20 -1.226 2.074 -8.492 1.00 0.00 C ATOM 299 C HIS A 20 -1.248 3.504 -9.048 1.00 0.00 C ATOM 300 O HIS A 20 -2.308 4.114 -9.176 1.00 0.00 O ATOM 301 CB HIS A 20 -0.858 2.051 -6.997 1.00 0.00 C ATOM 302 CG HIS A 20 -1.076 0.735 -6.271 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.530 -0.482 -6.599 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.840 0.536 -5.145 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.971 -1.382 -5.702 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.783 -0.821 -4.789 1.00 0.00 N ATOM 0 H HIS A 20 0.439 0.826 -8.749 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.221 1.635 -8.562 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.192 2.326 -6.899 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.438 2.822 -6.490 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.394 1.300 -4.620 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.705 -2.429 -5.714 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -2.254 -1.280 -4.009 1.00 0.00 H new ATOM 314 N ALA A 21 -0.075 4.023 -9.421 1.00 0.00 N ATOM 315 CA ALA A 21 0.024 5.380 -9.941 1.00 0.00 C ATOM 316 C ALA A 21 -0.825 5.564 -11.198 1.00 0.00 C ATOM 317 O ALA A 21 -1.656 6.452 -11.243 1.00 0.00 O ATOM 318 CB ALA A 21 1.474 5.796 -10.193 1.00 0.00 C ATOM 0 H ALA A 21 0.813 3.523 -9.371 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.373 6.040 -9.170 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.498 6.815 -10.580 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.033 5.749 -9.259 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.925 5.121 -10.920 1.00 0.00 H new ATOM 324 N GLU A 22 -0.642 4.750 -12.227 1.00 0.00 N ATOM 325 CA GLU A 22 -1.321 4.941 -13.505 1.00 0.00 C ATOM 326 C GLU A 22 -2.791 4.538 -13.421 1.00 0.00 C ATOM 327 O GLU A 22 -3.651 5.211 -13.983 1.00 0.00 O ATOM 328 CB GLU A 22 -0.549 4.260 -14.642 1.00 0.00 C ATOM 329 CG GLU A 22 -0.369 2.740 -14.507 1.00 0.00 C ATOM 330 CD GLU A 22 0.870 2.249 -15.244 1.00 0.00 C ATOM 331 OE1 GLU A 22 1.902 2.953 -15.243 1.00 0.00 O ATOM 332 OE2 GLU A 22 0.873 1.127 -15.787 1.00 0.00 O ATOM 0 H GLU A 22 -0.022 3.941 -12.203 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.328 6.004 -13.745 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.065 4.465 -15.580 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.437 4.719 -14.713 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.293 2.475 -13.452 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.250 2.233 -14.900 1.00 0.00 H new ATOM 339 N LYS A 23 -3.085 3.451 -12.703 1.00 0.00 N ATOM 340 CA LYS A 23 -4.437 3.011 -12.421 1.00 0.00 C ATOM 341 C LYS A 23 -5.251 4.133 -11.775 1.00 0.00 C ATOM 342 O LYS A 23 -6.328 4.470 -12.261 1.00 0.00 O ATOM 343 CB LYS A 23 -4.363 1.787 -11.500 1.00 0.00 C ATOM 344 CG LYS A 23 -3.672 0.601 -12.191 1.00 0.00 C ATOM 345 CD LYS A 23 -4.641 -0.198 -13.054 1.00 0.00 C ATOM 346 CE LYS A 23 -5.722 -0.871 -12.188 1.00 0.00 C ATOM 347 NZ LYS A 23 -6.105 -2.215 -12.662 1.00 0.00 N ATOM 0 H LYS A 23 -2.370 2.847 -12.298 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.940 2.743 -13.350 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.820 2.047 -10.592 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.369 1.497 -11.198 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.853 0.968 -12.810 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.233 -0.053 -11.437 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.112 0.460 -13.784 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.094 -0.956 -13.615 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.360 -0.946 -11.163 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.607 -0.236 -12.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.835 -2.609 -12.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.479 -2.148 -13.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.271 -2.836 -12.656 1.00 0.00 H new ATOM 361 N LEU A 24 -4.760 4.678 -10.660 1.00 0.00 N ATOM 362 CA LEU A 24 -5.484 5.699 -9.917 1.00 0.00 C ATOM 363 C LEU A 24 -5.210 7.096 -10.471 1.00 0.00 C ATOM 364 O LEU A 24 -6.139 7.835 -10.786 1.00 0.00 O ATOM 365 CB LEU A 24 -5.068 5.678 -8.447 1.00 0.00 C ATOM 366 CG LEU A 24 -5.564 4.500 -7.601 1.00 0.00 C ATOM 367 CD1 LEU A 24 -7.054 4.644 -7.275 1.00 0.00 C ATOM 368 CD2 LEU A 24 -5.278 3.094 -8.132 1.00 0.00 C ATOM 0 H LEU A 24 -3.859 4.424 -10.254 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.546 5.476 -10.017 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.979 5.692 -8.403 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.418 6.600 -7.983 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.957 4.574 -6.699 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.379 3.795 -6.674 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.217 5.566 -6.717 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.628 4.674 -8.201 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.681 2.355 -7.440 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.747 2.971 -9.108 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.201 2.953 -8.227 1.00 0.00 H new ATOM 380 N GLY A 25 -3.934 7.484 -10.501 1.00 0.00 N ATOM 381 CA GLY A 25 -3.484 8.823 -10.838 1.00 0.00 C ATOM 382 C GLY A 25 -2.174 9.135 -10.124 1.00 0.00 C ATOM 383 O GLY A 25 -1.109 9.115 -10.734 1.00 0.00 O ATOM 0 H GLY A 25 -3.166 6.850 -10.283 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.348 8.908 -11.916 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.243 9.552 -10.554 1.00 0.00 H new ATOM 387 N CYS A 26 -2.274 9.419 -8.826 1.00 0.00 N ATOM 388 CA CYS A 26 -1.189 9.810 -7.916 1.00 0.00 C ATOM 389 C CYS A 26 -1.816 10.208 -6.580 1.00 0.00 C ATOM 390 O CYS A 26 -1.365 9.800 -5.507 1.00 0.00 O ATOM 391 CB CYS A 26 -0.365 10.969 -8.456 1.00 0.00 C ATOM 392 SG CYS A 26 1.382 10.789 -7.995 1.00 0.00 S ATOM 0 H CYS A 26 -3.174 9.381 -8.347 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.510 8.965 -7.804 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.457 11.012 -9.541 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.753 11.910 -8.066 1.00 0.00 H new ATOM 0 HG CYS A 26 2.062 11.790 -8.471 1.00 0.00 H new ATOM 397 N ASP A 27 -2.908 10.970 -6.701 1.00 0.00 N ATOM 398 CA ASP A 27 -3.806 11.512 -5.692 1.00 0.00 C ATOM 399 C ASP A 27 -4.015 10.470 -4.610 1.00 0.00 C ATOM 400 O ASP A 27 -3.953 10.761 -3.420 1.00 0.00 O ATOM 401 CB ASP A 27 -5.171 11.846 -6.339 1.00 0.00 C ATOM 402 CG ASP A 27 -5.096 12.419 -7.752 1.00 0.00 C ATOM 403 OD1 ASP A 27 -4.550 11.687 -8.614 1.00 0.00 O ATOM 404 OD2 ASP A 27 -5.583 13.551 -7.947 1.00 0.00 O ATOM 0 H ASP A 27 -3.216 11.253 -7.631 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.374 12.417 -5.265 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.775 10.939 -6.363 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.693 12.560 -5.702 1.00 0.00 H new ATOM 409 N ALA A 28 -4.233 9.241 -5.088 1.00 0.00 N ATOM 410 CA ALA A 28 -4.308 8.016 -4.319 1.00 0.00 C ATOM 411 C ALA A 28 -3.468 8.040 -3.042 1.00 0.00 C ATOM 412 O ALA A 28 -3.960 7.682 -1.973 1.00 0.00 O ATOM 413 CB ALA A 28 -3.843 6.872 -5.217 1.00 0.00 C ATOM 0 H ALA A 28 -4.369 9.076 -6.085 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.341 7.888 -3.995 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.889 5.934 -4.664 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.491 6.810 -6.091 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.817 7.055 -5.537 1.00 0.00 H new ATOM 419 N CYS A 29 -2.191 8.407 -3.182 1.00 0.00 N ATOM 420 CA CYS A 29 -1.204 8.341 -2.110 1.00 0.00 C ATOM 421 C CYS A 29 -0.461 9.671 -1.919 1.00 0.00 C ATOM 422 O CYS A 29 0.021 9.948 -0.823 1.00 0.00 O ATOM 423 CB CYS A 29 -0.236 7.226 -2.404 1.00 0.00 C ATOM 424 SG CYS A 29 -1.100 5.663 -2.792 1.00 0.00 S ATOM 0 H CYS A 29 -1.812 8.764 -4.059 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.727 8.143 -1.174 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.400 7.508 -3.243 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.418 7.076 -1.545 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.225 4.734 -3.040 1.00 0.00 H new ATOM 429 N HIS A 30 -0.326 10.485 -2.973 1.00 0.00 N ATOM 430 CA HIS A 30 0.463 11.706 -2.970 1.00 0.00 C ATOM 431 C HIS A 30 -0.425 12.887 -3.341 1.00 0.00 C ATOM 432 O HIS A 30 -0.375 13.367 -4.470 1.00 0.00 O ATOM 433 CB HIS A 30 1.599 11.568 -3.982 1.00 0.00 C ATOM 434 CG HIS A 30 2.552 10.453 -3.675 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.406 10.373 -2.608 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.874 9.447 -4.524 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.242 9.333 -2.833 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.954 8.744 -4.000 1.00 0.00 N ATOM 0 H HIS A 30 -0.776 10.301 -3.870 1.00 0.00 H new ATOM 0 HA HIS A 30 0.881 11.875 -1.977 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.173 11.407 -4.972 1.00 0.00 H new ATOM 0 HB3 HIS A 30 2.153 12.506 -4.022 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.374 9.227 -5.456 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.031 9.022 -2.165 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.429 7.944 -4.419 1.00 0.00 H new ATOM 446 N GLU A 31 -1.211 13.365 -2.379 1.00 0.00 N ATOM 447 CA GLU A 31 -2.161 14.450 -2.612 1.00 0.00 C ATOM 448 C GLU A 31 -1.413 15.725 -2.996 1.00 0.00 C ATOM 449 O GLU A 31 -1.610 16.305 -4.059 1.00 0.00 O ATOM 450 CB GLU A 31 -3.022 14.714 -1.364 1.00 0.00 C ATOM 451 CG GLU A 31 -3.398 13.437 -0.615 1.00 0.00 C ATOM 452 CD GLU A 31 -4.541 13.710 0.354 1.00 0.00 C ATOM 453 OE1 GLU A 31 -5.690 13.792 -0.129 1.00 0.00 O ATOM 454 OE2 GLU A 31 -4.232 13.881 1.553 1.00 0.00 O ATOM 0 H GLU A 31 -1.208 13.014 -1.421 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.820 14.151 -3.427 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.480 15.377 -0.690 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.932 15.235 -1.661 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.691 12.664 -1.325 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.533 13.059 -0.070 1.00 0.00 H new ATOM 461 N GLY A 32 -0.564 16.160 -2.067 1.00 0.00 N ATOM 462 CA GLY A 32 0.179 17.407 -2.169 1.00 0.00 C ATOM 463 C GLY A 32 1.394 17.239 -3.077 1.00 0.00 C ATOM 464 O GLY A 32 1.534 17.927 -4.084 1.00 0.00 O ATOM 0 H GLY A 32 -0.372 15.644 -1.208 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.469 18.191 -2.562 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.501 17.726 -1.178 1.00 0.00 H new ATOM 468 N THR A 33 2.292 16.329 -2.698 1.00 0.00 N ATOM 469 CA THR A 33 3.484 15.989 -3.457 1.00 0.00 C ATOM 470 C THR A 33 4.014 14.669 -2.905 1.00 0.00 C ATOM 471 O THR A 33 3.832 14.394 -1.717 1.00 0.00 O ATOM 472 CB THR A 33 4.543 17.109 -3.357 1.00 0.00 C ATOM 473 OG1 THR A 33 5.748 16.753 -4.014 1.00 0.00 O ATOM 474 CG2 THR A 33 4.878 17.508 -1.915 1.00 0.00 C ATOM 0 H THR A 33 2.203 15.798 -1.832 1.00 0.00 H new ATOM 0 HA THR A 33 3.246 15.884 -4.516 1.00 0.00 H new ATOM 0 HB THR A 33 4.085 17.966 -3.851 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.195 16.039 -3.513 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.628 18.299 -1.921 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.977 17.867 -1.418 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.268 16.642 -1.379 1.00 0.00 H new ATOM 482 N PRO A 34 4.676 13.848 -3.727 1.00 0.00 N ATOM 483 CA PRO A 34 5.551 12.812 -3.224 1.00 0.00 C ATOM 484 C PRO A 34 6.787 13.426 -2.568 1.00 0.00 C ATOM 485 O PRO A 34 7.188 14.533 -2.928 1.00 0.00 O ATOM 486 CB PRO A 34 5.914 11.953 -4.425 1.00 0.00 C ATOM 487 CG PRO A 34 5.716 12.867 -5.627 1.00 0.00 C ATOM 488 CD PRO A 34 4.703 13.916 -5.178 1.00 0.00 C ATOM 0 HA PRO A 34 5.069 12.210 -2.453 1.00 0.00 H new ATOM 0 HB2 PRO A 34 6.943 11.599 -4.362 1.00 0.00 H new ATOM 0 HB3 PRO A 34 5.276 11.071 -4.489 1.00 0.00 H new ATOM 0 HG2 PRO A 34 6.656 13.331 -5.926 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.348 12.309 -6.488 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.994 14.910 -5.517 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.718 13.712 -5.597 1.00 0.00 H new ATOM 496 N ALA A 35 7.367 12.680 -1.618 1.00 0.00 N ATOM 497 CA ALA A 35 8.629 12.961 -0.935 1.00 0.00 C ATOM 498 C ALA A 35 8.941 11.822 0.054 1.00 0.00 C ATOM 499 O ALA A 35 9.329 12.089 1.186 1.00 0.00 O ATOM 500 CB ALA A 35 8.564 14.313 -0.205 1.00 0.00 C ATOM 0 H ALA A 35 6.940 11.814 -1.289 1.00 0.00 H new ATOM 0 HA ALA A 35 9.428 13.021 -1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.513 14.502 0.296 1.00 0.00 H new ATOM 0 HB2 ALA A 35 8.370 15.107 -0.926 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.762 14.290 0.533 1.00 0.00 H new ATOM 506 N LYS A 36 8.749 10.564 -0.376 1.00 0.00 N ATOM 507 CA LYS A 36 8.783 9.357 0.455 1.00 0.00 C ATOM 508 C LYS A 36 7.678 9.361 1.526 1.00 0.00 C ATOM 509 O LYS A 36 7.683 10.198 2.423 1.00 0.00 O ATOM 510 CB LYS A 36 10.171 9.120 1.089 1.00 0.00 C ATOM 511 CG LYS A 36 10.982 8.018 0.386 1.00 0.00 C ATOM 512 CD LYS A 36 11.923 7.297 1.361 1.00 0.00 C ATOM 513 CE LYS A 36 11.112 6.495 2.397 1.00 0.00 C ATOM 514 NZ LYS A 36 11.407 5.049 2.370 1.00 0.00 N ATOM 0 H LYS A 36 8.558 10.355 -1.356 1.00 0.00 H new ATOM 0 HA LYS A 36 8.587 8.521 -0.216 1.00 0.00 H new ATOM 0 HB2 LYS A 36 10.738 10.051 1.064 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.043 8.854 2.138 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.301 7.296 -0.064 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.564 8.456 -0.425 1.00 0.00 H new ATOM 0 HD2 LYS A 36 12.584 6.628 0.810 1.00 0.00 H new ATOM 0 HD3 LYS A 36 12.557 8.024 1.869 1.00 0.00 H new ATOM 0 HE2 LYS A 36 11.321 6.884 3.393 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.048 6.646 2.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.832 4.564 3.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.182 4.666 1.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 12.415 4.897 2.574 1.00 0.00 H new ATOM 528 N ILE A 37 6.737 8.410 1.465 1.00 0.00 N ATOM 529 CA ILE A 37 5.676 8.335 2.472 1.00 0.00 C ATOM 530 C ILE A 37 6.178 7.582 3.701 1.00 0.00 C ATOM 531 O ILE A 37 6.000 8.023 4.831 1.00 0.00 O ATOM 532 CB ILE A 37 4.392 7.692 1.915 1.00 0.00 C ATOM 533 CG1 ILE A 37 4.110 8.194 0.491 1.00 0.00 C ATOM 534 CG2 ILE A 37 3.223 8.003 2.862 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.743 7.764 -0.047 1.00 0.00 C ATOM 0 H ILE A 37 6.690 7.693 0.741 1.00 0.00 H new ATOM 0 HA ILE A 37 5.416 9.353 2.761 1.00 0.00 H new ATOM 0 HB ILE A 37 4.519 6.611 1.857 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.171 9.282 0.479 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.888 7.824 -0.177 1.00 0.00 H new ATOM 0 HG21 ILE A 37 2.310 7.551 2.474 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.437 7.597 3.850 1.00 0.00 H new ATOM 0 HG23 ILE A 37 3.091 9.083 2.934 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.611 8.153 -1.057 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.686 6.676 -0.067 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.958 8.157 0.599 1.00 0.00 H new ATOM 547 N ALA A 38 6.782 6.422 3.438 1.00 0.00 N ATOM 548 CA ALA A 38 7.211 5.441 4.429 1.00 0.00 C ATOM 549 C ALA A 38 6.004 4.933 5.220 1.00 0.00 C ATOM 550 O ALA A 38 5.775 5.328 6.361 1.00 0.00 O ATOM 551 CB ALA A 38 8.319 6.006 5.321 1.00 0.00 C ATOM 0 H ALA A 38 6.994 6.130 2.484 1.00 0.00 H new ATOM 0 HA ALA A 38 7.646 4.581 3.919 1.00 0.00 H new ATOM 0 HB1 ALA A 38 8.619 5.253 6.050 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.177 6.278 4.707 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.951 6.890 5.843 1.00 0.00 H new ATOM 557 N ILE A 39 5.211 4.064 4.588 1.00 0.00 N ATOM 558 CA ILE A 39 3.985 3.555 5.179 1.00 0.00 C ATOM 559 C ILE A 39 4.345 2.406 6.111 1.00 0.00 C ATOM 560 O ILE A 39 4.628 1.298 5.664 1.00 0.00 O ATOM 561 CB ILE A 39 2.973 3.140 4.105 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.909 4.228 3.021 1.00 0.00 C ATOM 563 CG2 ILE A 39 1.620 2.863 4.761 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.536 4.432 2.387 1.00 0.00 C ATOM 0 H ILE A 39 5.406 3.699 3.656 1.00 0.00 H new ATOM 0 HA ILE A 39 3.496 4.341 5.755 1.00 0.00 H new ATOM 0 HB ILE A 39 3.281 2.217 3.614 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.234 5.173 3.457 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.621 3.978 2.235 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.899 2.568 3.998 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.727 2.059 5.490 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.268 3.764 5.263 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.595 5.220 1.636 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.212 3.504 1.915 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.819 4.718 3.156 1.00 0.00 H new ATOM 576 N ASP A 40 4.325 2.703 7.405 1.00 0.00 N ATOM 577 CA ASP A 40 4.702 1.789 8.467 1.00 0.00 C ATOM 578 C ASP A 40 3.486 0.993 8.894 1.00 0.00 C ATOM 579 O ASP A 40 2.359 1.402 8.641 1.00 0.00 O ATOM 580 CB ASP A 40 5.290 2.534 9.677 1.00 0.00 C ATOM 581 CG ASP A 40 4.436 3.676 10.212 1.00 0.00 C ATOM 582 OD1 ASP A 40 3.283 3.846 9.756 1.00 0.00 O ATOM 583 OD2 ASP A 40 4.886 4.377 11.143 1.00 0.00 O ATOM 0 H ASP A 40 4.036 3.618 7.751 1.00 0.00 H new ATOM 0 HA ASP A 40 5.474 1.121 8.085 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.454 1.816 10.481 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.267 2.931 9.400 1.00 0.00 H new ATOM 588 N LYS A 41 3.723 -0.114 9.594 1.00 0.00 N ATOM 589 CA LYS A 41 2.720 -0.969 10.216 1.00 0.00 C ATOM 590 C LYS A 41 1.598 -0.120 10.818 1.00 0.00 C ATOM 591 O LYS A 41 0.419 -0.304 10.519 1.00 0.00 O ATOM 592 CB LYS A 41 3.387 -1.881 11.267 1.00 0.00 C ATOM 593 CG LYS A 41 4.448 -1.209 12.171 1.00 0.00 C ATOM 594 CD LYS A 41 5.582 -2.180 12.527 1.00 0.00 C ATOM 595 CE LYS A 41 5.161 -3.258 13.531 1.00 0.00 C ATOM 596 NZ LYS A 41 5.036 -2.724 14.900 1.00 0.00 N ATOM 0 H LYS A 41 4.672 -0.455 9.750 1.00 0.00 H new ATOM 0 HA LYS A 41 2.268 -1.611 9.460 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.607 -2.299 11.904 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.857 -2.717 10.748 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.860 -0.337 11.663 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.974 -0.851 13.085 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.939 -2.661 11.616 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.419 -1.616 12.939 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.208 -3.688 13.222 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.893 -4.066 13.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.750 -3.487 15.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.951 -2.337 15.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.319 -1.971 14.915 1.00 0.00 H new ATOM 610 N LYS A 42 2.012 0.838 11.644 1.00 0.00 N ATOM 611 CA LYS A 42 1.201 1.822 12.320 1.00 0.00 C ATOM 612 C LYS A 42 0.176 2.491 11.391 1.00 0.00 C ATOM 613 O LYS A 42 -0.975 2.641 11.790 1.00 0.00 O ATOM 614 CB LYS A 42 2.199 2.817 12.914 1.00 0.00 C ATOM 615 CG LYS A 42 1.592 3.864 13.838 1.00 0.00 C ATOM 616 CD LYS A 42 2.627 4.963 14.135 1.00 0.00 C ATOM 617 CE LYS A 42 2.542 6.174 13.187 1.00 0.00 C ATOM 618 NZ LYS A 42 2.762 5.839 11.761 1.00 0.00 N ATOM 0 H LYS A 42 3.001 0.946 11.869 1.00 0.00 H new ATOM 0 HA LYS A 42 0.583 1.366 13.093 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.957 2.262 13.467 1.00 0.00 H new ATOM 0 HB3 LYS A 42 2.710 3.327 12.097 1.00 0.00 H new ATOM 0 HG2 LYS A 42 0.707 4.301 13.375 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.268 3.397 14.768 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.493 5.307 15.161 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.627 4.534 14.071 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.561 6.638 13.294 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.280 6.915 13.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.791 6.714 11.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 3.664 5.332 11.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.986 5.236 11.422 1.00 0.00 H new ATOM 632 N SER A 43 0.576 2.937 10.193 1.00 0.00 N ATOM 633 CA SER A 43 -0.324 3.618 9.263 1.00 0.00 C ATOM 634 C SER A 43 -0.977 2.624 8.290 1.00 0.00 C ATOM 635 O SER A 43 -2.193 2.633 8.098 1.00 0.00 O ATOM 636 CB SER A 43 0.453 4.709 8.526 1.00 0.00 C ATOM 637 OG SER A 43 1.259 5.428 9.441 1.00 0.00 O ATOM 0 H SER A 43 1.529 2.835 9.845 1.00 0.00 H new ATOM 0 HA SER A 43 -1.137 4.082 9.821 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.077 4.263 7.751 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.240 5.387 8.027 1.00 0.00 H new ATOM 0 HG SER A 43 2.186 5.117 9.375 1.00 0.00 H new ATOM 643 N ALA A 44 -0.149 1.773 7.682 1.00 0.00 N ATOM 644 CA ALA A 44 -0.480 0.628 6.843 1.00 0.00 C ATOM 645 C ALA A 44 -1.733 -0.092 7.330 1.00 0.00 C ATOM 646 O ALA A 44 -2.719 -0.197 6.596 1.00 0.00 O ATOM 647 CB ALA A 44 0.715 -0.329 6.842 1.00 0.00 C ATOM 0 H ALA A 44 0.861 1.881 7.775 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.690 0.980 5.833 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.488 -1.194 6.219 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.591 0.184 6.445 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.918 -0.659 7.861 1.00 0.00 H new ATOM 653 N HIS A 45 -1.690 -0.566 8.579 1.00 0.00 N ATOM 654 CA HIS A 45 -2.779 -1.288 9.219 1.00 0.00 C ATOM 655 C HIS A 45 -3.689 -0.337 10.006 1.00 0.00 C ATOM 656 O HIS A 45 -4.279 -0.731 11.011 1.00 0.00 O ATOM 657 CB HIS A 45 -2.190 -2.419 10.080 1.00 0.00 C ATOM 658 CG HIS A 45 -1.853 -3.642 9.269 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.787 -4.557 8.853 1.00 0.00 N ATOM 660 CD2 HIS A 45 -0.619 -4.084 8.855 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.131 -5.528 8.208 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.810 -5.296 8.179 1.00 0.00 N ATOM 0 H HIS A 45 -0.875 -0.452 9.182 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.421 -1.743 8.464 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.291 -2.060 10.581 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.903 -2.688 10.859 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.326 -3.587 9.021 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.606 -6.391 7.766 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.092 -5.882 7.752 1.00 0.00 H new ATOM 670 N LYS A 46 -3.844 0.901 9.529 1.00 0.00 N ATOM 671 CA LYS A 46 -4.784 1.871 10.070 1.00 0.00 C ATOM 672 C LYS A 46 -5.537 2.508 8.900 1.00 0.00 C ATOM 673 O LYS A 46 -6.706 2.198 8.684 1.00 0.00 O ATOM 674 CB LYS A 46 -4.018 2.869 10.957 1.00 0.00 C ATOM 675 CG LYS A 46 -4.870 3.864 11.757 1.00 0.00 C ATOM 676 CD LYS A 46 -5.542 4.917 10.868 1.00 0.00 C ATOM 677 CE LYS A 46 -6.172 6.063 11.666 1.00 0.00 C ATOM 678 NZ LYS A 46 -6.906 6.979 10.768 1.00 0.00 N ATOM 0 H LYS A 46 -3.306 1.259 8.740 1.00 0.00 H new ATOM 0 HA LYS A 46 -5.534 1.413 10.715 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.405 2.303 11.658 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.336 3.436 10.323 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.635 3.319 12.309 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.241 4.364 12.494 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.804 5.326 10.178 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.312 4.436 10.264 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.851 5.660 12.418 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.396 6.612 12.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.410 7.691 11.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.234 7.455 10.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.591 6.437 10.204 1.00 0.00 H new ATOM 692 N ASP A 47 -4.873 3.394 8.153 1.00 0.00 N ATOM 693 CA ASP A 47 -5.437 4.086 7.002 1.00 0.00 C ATOM 694 C ASP A 47 -4.312 4.375 6.017 1.00 0.00 C ATOM 695 O ASP A 47 -3.779 5.482 5.968 1.00 0.00 O ATOM 696 CB ASP A 47 -6.191 5.381 7.369 1.00 0.00 C ATOM 697 CG ASP A 47 -7.654 5.179 7.746 1.00 0.00 C ATOM 698 OD1 ASP A 47 -8.418 4.688 6.885 1.00 0.00 O ATOM 699 OD2 ASP A 47 -8.000 5.591 8.877 1.00 0.00 O ATOM 0 H ASP A 47 -3.904 3.653 8.341 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.187 3.434 6.553 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.678 5.861 8.202 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.139 6.068 6.524 1.00 0.00 H new ATOM 704 N ALA A 48 -3.971 3.369 5.217 1.00 0.00 N ATOM 705 CA ALA A 48 -3.170 3.545 4.021 1.00 0.00 C ATOM 706 C ALA A 48 -3.529 2.422 3.057 1.00 0.00 C ATOM 707 O ALA A 48 -4.354 2.612 2.169 1.00 0.00 O ATOM 708 CB ALA A 48 -1.681 3.597 4.371 1.00 0.00 C ATOM 0 H ALA A 48 -4.248 2.402 5.387 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.383 4.497 3.536 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.097 3.729 3.460 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.495 4.432 5.046 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.389 2.666 4.857 1.00 0.00 H new ATOM 714 N CYS A 49 -2.971 1.229 3.254 1.00 0.00 N ATOM 715 CA CYS A 49 -3.255 0.109 2.371 1.00 0.00 C ATOM 716 C CYS A 49 -4.694 -0.371 2.591 1.00 0.00 C ATOM 717 O CYS A 49 -5.544 -0.256 1.705 1.00 0.00 O ATOM 718 CB CYS A 49 -2.244 -0.998 2.558 1.00 0.00 C ATOM 719 SG CYS A 49 -0.527 -0.422 2.754 1.00 0.00 S ATOM 0 H CYS A 49 -2.324 1.018 4.014 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.167 0.436 1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.521 -1.582 3.435 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.294 -1.668 1.700 1.00 0.00 H new ATOM 0 HG CYS A 49 0.259 -1.446 2.910 1.00 0.00 H new ATOM 724 N LYS A 50 -4.994 -0.888 3.790 1.00 0.00 N ATOM 725 CA LYS A 50 -6.271 -1.540 4.073 1.00 0.00 C ATOM 726 C LYS A 50 -7.486 -0.633 3.848 1.00 0.00 C ATOM 727 O LYS A 50 -8.576 -1.155 3.652 1.00 0.00 O ATOM 728 CB LYS A 50 -6.294 -2.138 5.491 1.00 0.00 C ATOM 729 CG LYS A 50 -5.745 -3.575 5.585 1.00 0.00 C ATOM 730 CD LYS A 50 -6.490 -4.654 4.764 1.00 0.00 C ATOM 731 CE LYS A 50 -7.997 -4.757 5.064 1.00 0.00 C ATOM 732 NZ LYS A 50 -8.686 -5.711 4.164 1.00 0.00 N ATOM 0 H LYS A 50 -4.357 -0.864 4.586 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.354 -2.350 3.348 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.712 -1.496 6.152 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.320 -2.129 5.859 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.703 -3.563 5.267 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.755 -3.876 6.633 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.357 -4.441 3.703 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.027 -5.622 4.955 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.139 -5.070 6.098 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.453 -3.772 4.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -9.700 -5.734 4.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.560 -5.409 3.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.282 -6.661 4.290 1.00 0.00 H new ATOM 746 N THR A 51 -7.341 0.695 3.885 1.00 0.00 N ATOM 747 CA THR A 51 -8.472 1.597 3.693 1.00 0.00 C ATOM 748 C THR A 51 -8.862 1.700 2.217 1.00 0.00 C ATOM 749 O THR A 51 -10.029 1.932 1.914 1.00 0.00 O ATOM 750 CB THR A 51 -8.209 2.945 4.372 1.00 0.00 C ATOM 751 OG1 THR A 51 -9.410 3.583 4.745 1.00 0.00 O ATOM 752 CG2 THR A 51 -7.354 3.909 3.546 1.00 0.00 C ATOM 0 H THR A 51 -6.450 1.166 4.046 1.00 0.00 H new ATOM 0 HA THR A 51 -9.349 1.180 4.187 1.00 0.00 H new ATOM 0 HB THR A 51 -7.633 2.694 5.263 1.00 0.00 H new ATOM 0 HG1 THR A 51 -9.358 3.855 5.685 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.216 4.838 4.099 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.382 3.456 3.349 1.00 0.00 H new ATOM 0 HG23 THR A 51 -7.854 4.120 2.601 1.00 0.00 H new ATOM 760 N CYS A 52 -7.922 1.475 1.295 1.00 0.00 N ATOM 761 CA CYS A 52 -8.305 1.181 -0.078 1.00 0.00 C ATOM 762 C CYS A 52 -8.715 -0.279 -0.138 1.00 0.00 C ATOM 763 O CYS A 52 -9.810 -0.614 -0.576 1.00 0.00 O ATOM 764 CB CYS A 52 -7.156 1.389 -1.010 1.00 0.00 C ATOM 765 SG CYS A 52 -7.062 3.089 -1.618 1.00 0.00 S ATOM 0 H CYS A 52 -6.918 1.491 1.472 1.00 0.00 H new ATOM 0 HA CYS A 52 -9.118 1.843 -0.377 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.227 1.137 -0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -7.250 0.708 -1.856 1.00 0.00 H new ATOM 0 HG CYS A 52 -6.045 3.208 -2.419 1.00 0.00 H new ATOM 770 N HIS A 53 -7.822 -1.153 0.327 1.00 0.00 N ATOM 771 CA HIS A 53 -7.981 -2.594 0.311 1.00 0.00 C ATOM 772 C HIS A 53 -8.991 -3.053 1.384 1.00 0.00 C ATOM 773 O HIS A 53 -8.739 -4.024 2.105 1.00 0.00 O ATOM 774 CB HIS A 53 -6.596 -3.227 0.528 1.00 0.00 C ATOM 775 CG HIS A 53 -5.647 -3.268 -0.638 1.00 0.00 C ATOM 776 ND1 HIS A 53 -4.974 -4.407 -0.979 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.071 -2.228 -1.328 1.00 0.00 C ATOM 778 CE1 HIS A 53 -4.046 -4.072 -1.886 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.061 -2.754 -2.140 1.00 0.00 N ATOM 0 H HIS A 53 -6.937 -0.858 0.739 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.384 -2.917 -0.649 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -6.106 -2.688 1.338 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -6.747 -4.250 0.872 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -5.146 -5.342 -0.610 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -5.350 -1.187 -1.256 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.371 -4.774 -2.354 1.00 0.00 H new ATOM 787 N LYS A 54 -10.135 -2.370 1.499 1.00 0.00 N ATOM 788 CA LYS A 54 -11.170 -2.639 2.486 1.00 0.00 C ATOM 789 C LYS A 54 -11.953 -3.862 2.025 1.00 0.00 C ATOM 790 O LYS A 54 -12.035 -4.852 2.751 1.00 0.00 O ATOM 791 CB LYS A 54 -12.059 -1.388 2.673 1.00 0.00 C ATOM 792 CG LYS A 54 -11.906 -0.772 4.076 1.00 0.00 C ATOM 793 CD LYS A 54 -12.322 0.707 4.093 1.00 0.00 C ATOM 794 CE LYS A 54 -12.064 1.357 5.463 1.00 0.00 C ATOM 795 NZ LYS A 54 -11.870 2.821 5.361 1.00 0.00 N ATOM 0 H LYS A 54 -10.367 -1.590 0.884 1.00 0.00 H new ATOM 0 HA LYS A 54 -10.740 -2.857 3.464 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.799 -0.643 1.921 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -13.102 -1.657 2.508 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -12.515 -1.330 4.787 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.870 -0.863 4.403 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.771 1.248 3.324 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -13.380 0.790 3.845 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.904 1.149 6.126 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -11.181 0.906 5.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.886 3.240 6.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -10.954 3.019 4.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -12.634 3.233 4.788 1.00 0.00 H new ATOM 809 N SER A 55 -12.493 -3.788 0.805 1.00 0.00 N ATOM 810 CA SER A 55 -13.230 -4.862 0.156 1.00 0.00 C ATOM 811 C SER A 55 -12.773 -4.911 -1.304 1.00 0.00 C ATOM 812 O SER A 55 -13.529 -4.581 -2.214 1.00 0.00 O ATOM 813 CB SER A 55 -14.738 -4.605 0.311 1.00 0.00 C ATOM 814 OG SER A 55 -15.487 -5.774 0.039 1.00 0.00 O ATOM 0 H SER A 55 -12.424 -2.950 0.228 1.00 0.00 H new ATOM 0 HA SER A 55 -13.034 -5.834 0.609 1.00 0.00 H new ATOM 0 HB2 SER A 55 -14.949 -4.262 1.324 1.00 0.00 H new ATOM 0 HB3 SER A 55 -15.045 -3.808 -0.366 1.00 0.00 H new ATOM 0 HG SER A 55 -16.442 -5.583 0.146 1.00 0.00 H new ATOM 820 N ASN A 56 -11.507 -5.285 -1.507 1.00 0.00 N ATOM 821 CA ASN A 56 -10.890 -5.383 -2.823 1.00 0.00 C ATOM 822 C ASN A 56 -10.502 -6.834 -3.038 1.00 0.00 C ATOM 823 O ASN A 56 -9.875 -7.426 -2.163 1.00 0.00 O ATOM 824 CB ASN A 56 -9.631 -4.513 -2.918 1.00 0.00 C ATOM 825 CG ASN A 56 -9.929 -3.021 -3.004 1.00 0.00 C ATOM 826 OD1 ASN A 56 -11.010 -2.560 -2.657 1.00 0.00 O ATOM 827 ND2 ASN A 56 -8.952 -2.252 -3.470 1.00 0.00 N ATOM 0 H ASN A 56 -10.875 -5.531 -0.745 1.00 0.00 H new ATOM 0 HA ASN A 56 -11.595 -5.036 -3.578 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -9.003 -4.700 -2.047 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -9.057 -4.812 -3.795 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -9.089 -1.244 -3.548 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.064 -2.669 -3.750 1.00 0.00 H new ATOM 834 N ASN A 57 -10.847 -7.372 -4.209 1.00 0.00 N ATOM 835 CA ASN A 57 -10.644 -8.770 -4.578 1.00 0.00 C ATOM 836 C ASN A 57 -11.384 -9.727 -3.631 1.00 0.00 C ATOM 837 O ASN A 57 -12.068 -9.308 -2.700 1.00 0.00 O ATOM 838 CB ASN A 57 -9.144 -9.103 -4.686 1.00 0.00 C ATOM 839 CG ASN A 57 -8.455 -8.242 -5.739 1.00 0.00 C ATOM 840 OD1 ASN A 57 -8.784 -8.328 -6.917 1.00 0.00 O ATOM 841 ND2 ASN A 57 -7.511 -7.398 -5.334 1.00 0.00 N ATOM 0 H ASN A 57 -11.290 -6.827 -4.949 1.00 0.00 H new ATOM 0 HA ASN A 57 -11.081 -8.916 -5.566 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.666 -8.949 -3.719 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.021 -10.156 -4.938 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.038 -6.799 -6.011 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.260 -7.350 -4.347 1.00 0.00 H new ATOM 848 N GLY A 58 -11.279 -11.031 -3.904 1.00 0.00 N ATOM 849 CA GLY A 58 -11.833 -12.079 -3.058 1.00 0.00 C ATOM 850 C GLY A 58 -11.143 -12.120 -1.690 1.00 0.00 C ATOM 851 O GLY A 58 -11.788 -11.865 -0.672 1.00 0.00 O ATOM 0 H GLY A 58 -10.800 -11.387 -4.731 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -12.902 -11.912 -2.923 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -11.721 -13.044 -3.552 1.00 0.00 H new ATOM 855 N PRO A 59 -9.845 -12.467 -1.630 1.00 0.00 N ATOM 856 CA PRO A 59 -9.087 -12.409 -0.391 1.00 0.00 C ATOM 857 C PRO A 59 -9.010 -10.961 0.111 1.00 0.00 C ATOM 858 O PRO A 59 -9.258 -10.020 -0.636 1.00 0.00 O ATOM 859 CB PRO A 59 -7.717 -13.015 -0.706 1.00 0.00 C ATOM 860 CG PRO A 59 -7.565 -12.778 -2.208 1.00 0.00 C ATOM 861 CD PRO A 59 -8.997 -12.902 -2.729 1.00 0.00 C ATOM 0 HA PRO A 59 -9.555 -12.971 0.417 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.922 -12.529 -0.140 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.680 -14.076 -0.460 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -7.143 -11.795 -2.420 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -6.905 -13.514 -2.667 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -9.149 -12.282 -3.612 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.223 -13.929 -3.018 1.00 0.00 H new ATOM 869 N THR A 60 -8.725 -10.790 1.403 1.00 0.00 N ATOM 870 CA THR A 60 -8.984 -9.534 2.117 1.00 0.00 C ATOM 871 C THR A 60 -8.379 -9.497 3.534 1.00 0.00 C ATOM 872 O THR A 60 -8.082 -8.400 4.024 1.00 0.00 O ATOM 873 CB THR A 60 -10.501 -9.223 2.064 1.00 0.00 C ATOM 874 OG1 THR A 60 -10.768 -8.401 0.944 1.00 0.00 O ATOM 875 CG2 THR A 60 -11.075 -8.504 3.288 1.00 0.00 C ATOM 0 H THR A 60 -8.308 -11.516 1.985 1.00 0.00 H new ATOM 0 HA THR A 60 -8.459 -8.726 1.607 1.00 0.00 H new ATOM 0 HB THR A 60 -10.979 -10.201 2.016 1.00 0.00 H new ATOM 0 HG1 THR A 60 -10.314 -8.765 0.155 1.00 0.00 H new ATOM 0 HG21 THR A 60 -12.142 -8.337 3.144 1.00 0.00 H new ATOM 0 HG22 THR A 60 -10.920 -9.117 4.176 1.00 0.00 H new ATOM 0 HG23 THR A 60 -10.572 -7.546 3.416 1.00 0.00 H new ATOM 883 N LYS A 61 -8.201 -10.661 4.186 1.00 0.00 N ATOM 884 CA LYS A 61 -7.413 -10.814 5.404 1.00 0.00 C ATOM 885 C LYS A 61 -5.921 -10.584 5.099 1.00 0.00 C ATOM 886 O LYS A 61 -5.498 -9.434 4.991 1.00 0.00 O ATOM 887 CB LYS A 61 -7.684 -12.193 6.039 1.00 0.00 C ATOM 888 CG LYS A 61 -9.141 -12.371 6.491 1.00 0.00 C ATOM 889 CD LYS A 61 -9.311 -13.726 7.197 1.00 0.00 C ATOM 890 CE LYS A 61 -10.776 -13.958 7.602 1.00 0.00 C ATOM 891 NZ LYS A 61 -10.968 -15.238 8.317 1.00 0.00 N ATOM 0 H LYS A 61 -8.615 -11.537 3.866 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.710 -10.062 6.134 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.435 -12.973 5.320 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.025 -12.328 6.896 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -9.422 -11.562 7.166 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.807 -12.314 5.630 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.982 -14.528 6.536 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.676 -13.761 8.082 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -11.109 -13.137 8.237 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -11.403 -13.946 6.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -11.971 -15.348 8.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -10.676 -16.025 7.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -10.392 -15.242 9.183 1.00 0.00 H new ATOM 905 N CYS A 62 -5.117 -11.653 4.970 1.00 0.00 N ATOM 906 CA CYS A 62 -3.683 -11.549 4.707 1.00 0.00 C ATOM 907 C CYS A 62 -3.328 -12.028 3.302 1.00 0.00 C ATOM 908 O CYS A 62 -4.201 -12.151 2.446 1.00 0.00 O ATOM 909 CB CYS A 62 -2.841 -12.211 5.779 1.00 0.00 C ATOM 910 SG CYS A 62 -3.518 -12.140 7.467 1.00 0.00 S ATOM 0 H CYS A 62 -5.450 -12.614 5.046 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.434 -10.489 4.750 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -2.697 -13.257 5.508 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.856 -11.744 5.782 1.00 0.00 H new ATOM 0 HG CYS A 62 -2.707 -12.742 8.286 1.00 0.00 H new ATOM 915 N GLY A 63 -2.035 -12.222 3.033 1.00 0.00 N ATOM 916 CA GLY A 63 -1.541 -12.752 1.764 1.00 0.00 C ATOM 917 C GLY A 63 -1.431 -11.661 0.701 1.00 0.00 C ATOM 918 O GLY A 63 -0.472 -11.628 -0.062 1.00 0.00 O ATOM 0 H GLY A 63 -1.293 -12.012 3.701 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.564 -13.211 1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -2.210 -13.537 1.412 1.00 0.00 H new ATOM 922 N GLY A 64 -2.403 -10.745 0.679 1.00 0.00 N ATOM 923 CA GLY A 64 -2.512 -9.645 -0.268 1.00 0.00 C ATOM 924 C GLY A 64 -1.217 -8.860 -0.498 1.00 0.00 C ATOM 925 O GLY A 64 -1.023 -8.309 -1.578 1.00 0.00 O ATOM 0 H GLY A 64 -3.168 -10.755 1.354 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.854 -10.041 -1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.279 -8.956 0.085 1.00 0.00 H new ATOM 929 N CYS A 65 -0.371 -8.750 0.531 1.00 0.00 N ATOM 930 CA CYS A 65 0.765 -7.835 0.558 1.00 0.00 C ATOM 931 C CYS A 65 2.019 -8.562 1.048 1.00 0.00 C ATOM 932 O CYS A 65 3.044 -8.571 0.367 1.00 0.00 O ATOM 933 CB CYS A 65 0.420 -6.665 1.442 1.00 0.00 C ATOM 934 SG CYS A 65 -1.168 -5.925 0.929 1.00 0.00 S ATOM 0 H CYS A 65 -0.462 -9.306 1.381 1.00 0.00 H new ATOM 0 HA CYS A 65 0.978 -7.467 -0.446 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.358 -6.992 2.480 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.211 -5.917 1.390 1.00 0.00 H new ATOM 0 HG CYS A 65 -1.449 -4.920 1.704 1.00 0.00 H new ATOM 939 N HIS A 66 1.941 -9.167 2.238 1.00 0.00 N ATOM 940 CA HIS A 66 3.045 -9.941 2.787 1.00 0.00 C ATOM 941 C HIS A 66 3.262 -11.173 1.924 1.00 0.00 C ATOM 942 O HIS A 66 2.384 -12.032 1.874 1.00 0.00 O ATOM 943 CB HIS A 66 2.749 -10.397 4.222 1.00 0.00 C ATOM 944 CG HIS A 66 2.644 -9.269 5.202 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.690 -8.543 5.719 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.486 -8.728 5.680 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.150 -7.570 6.481 1.00 0.00 C ATOM 948 NE2 HIS A 66 1.811 -7.644 6.483 1.00 0.00 N ATOM 0 H HIS A 66 1.117 -9.131 2.838 1.00 0.00 H new ATOM 0 HA HIS A 66 3.933 -9.308 2.798 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.816 -10.961 4.230 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.536 -11.077 4.547 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.683 -8.708 5.558 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.488 -9.083 5.469 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.721 -6.828 7.019 1.00 0.00 H new ATOM 956 N ILE A 67 4.442 -11.316 1.320 1.00 0.00 N ATOM 957 CA ILE A 67 4.794 -12.543 0.620 1.00 0.00 C ATOM 958 C ILE A 67 5.264 -13.562 1.666 1.00 0.00 C ATOM 959 O ILE A 67 6.413 -14.001 1.658 1.00 0.00 O ATOM 960 CB ILE A 67 5.823 -12.247 -0.491 1.00 0.00 C ATOM 961 CG1 ILE A 67 5.421 -11.035 -1.354 1.00 0.00 C ATOM 962 CG2 ILE A 67 6.032 -13.474 -1.394 1.00 0.00 C ATOM 963 CD1 ILE A 67 4.016 -11.115 -1.964 1.00 0.00 C ATOM 0 H ILE A 67 5.166 -10.597 1.304 1.00 0.00 H new ATOM 0 HA ILE A 67 3.938 -12.976 0.102 1.00 0.00 H new ATOM 0 HB ILE A 67 6.759 -12.007 0.014 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.485 -10.135 -0.743 1.00 0.00 H new ATOM 0 HG13 ILE A 67 6.146 -10.925 -2.161 1.00 0.00 H new ATOM 0 HG21 ILE A 67 6.762 -13.236 -2.168 1.00 0.00 H new ATOM 0 HG22 ILE A 67 6.397 -14.309 -0.795 1.00 0.00 H new ATOM 0 HG23 ILE A 67 5.086 -13.748 -1.860 1.00 0.00 H new ATOM 0 HD11 ILE A 67 3.824 -10.218 -2.553 1.00 0.00 H new ATOM 0 HD12 ILE A 67 3.948 -11.993 -2.606 1.00 0.00 H new ATOM 0 HD13 ILE A 67 3.277 -11.190 -1.166 1.00 0.00 H new ATOM 975 N LYS A 68 4.375 -13.916 2.600 1.00 0.00 N ATOM 976 CA LYS A 68 4.605 -14.906 3.634 1.00 0.00 C ATOM 977 C LYS A 68 3.248 -15.205 4.277 1.00 0.00 C ATOM 978 O LYS A 68 2.451 -14.243 4.356 1.00 0.00 O ATOM 979 CB LYS A 68 5.599 -14.378 4.688 1.00 0.00 C ATOM 980 CG LYS A 68 6.537 -15.462 5.241 1.00 0.00 C ATOM 981 CD LYS A 68 5.772 -16.710 5.702 1.00 0.00 C ATOM 982 CE LYS A 68 6.678 -17.722 6.407 1.00 0.00 C ATOM 983 NZ LYS A 68 5.957 -18.988 6.652 1.00 0.00 N ATOM 984 OXT LYS A 68 3.046 -16.364 4.703 1.00 0.00 O ATOM 0 H LYS A 68 3.445 -13.501 2.650 1.00 0.00 H new ATOM 0 HA LYS A 68 5.041 -15.810 3.209 1.00 0.00 H new ATOM 0 HB2 LYS A 68 6.197 -13.582 4.245 1.00 0.00 H new ATOM 0 HB3 LYS A 68 5.041 -13.936 5.513 1.00 0.00 H new ATOM 0 HG2 LYS A 68 7.258 -15.743 4.473 1.00 0.00 H new ATOM 0 HG3 LYS A 68 7.105 -15.056 6.078 1.00 0.00 H new ATOM 0 HD2 LYS A 68 4.970 -16.412 6.377 1.00 0.00 H new ATOM 0 HD3 LYS A 68 5.303 -17.185 4.840 1.00 0.00 H new ATOM 0 HE2 LYS A 68 7.561 -17.913 5.797 1.00 0.00 H new ATOM 0 HE3 LYS A 68 7.027 -17.308 7.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 6.589 -19.661 7.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 5.128 -18.805 7.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 5.646 -19.391 5.745 1.00 0.00 H new