USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 458 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 55 SER OG : rot -79:sc= 1.11 USER MOD Set 1.2: A 56 ASN : amide:sc= 0.9 K(o=2,f=-3.5!) USER MOD Set 2.1: A 45 HIS : no HD1:sc= 0 X(o=0.95,f=0.95) USER MOD Set 2.2: A 66 HIS : no HE2:sc= 0.947 K(o=0.95,f=-2.9!) USER MOD Set 3.1: A 20 HIS : no HE2:sc= -1.55 K(o=-1.5,f=-6.8!) USER MOD Set 3.2: A 53 HIS : no HD1:sc= 0 X(o=-1.5,f=-1.5) USER MOD Set 4.1: A 17 HIS : no HD1:sc= -0.418 X(o=-0.77,f=-0.54) USER MOD Set 4.2: A 30 HIS : no HE2:sc= -0.353 K(o=-0.77,f=-1.5) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.347 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN :FLIP amide:sc=-0.00102 F(o=-1.1,f=-0.001) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= 1.06 (180deg=-0.635) USER MOD Single : A 23 LYS NZ :NH3+ 160:sc= 0.339 (180deg=-0.566) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= -0.899 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 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 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -170:sc= 1.14 (180deg=1.02) USER MOD Single : A 51 THR OG1 : rot 133:sc= 1.25 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 153:sc= -0.0749 (180deg=-0.391) USER MOD Single : A 57 ASN : amide:sc=-0.00523 X(o=-0.0052,f=-0.3) USER MOD Single : A 62 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 CYS SG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 -3.471 -8.702 -10.027 1.00 0.00 N ATOM 14 CA ASP A 2 -3.112 -7.410 -10.534 1.00 0.00 C ATOM 15 C ASP A 2 -3.854 -6.370 -9.677 1.00 0.00 C ATOM 16 O ASP A 2 -3.541 -5.178 -9.729 1.00 0.00 O ATOM 17 CB ASP A 2 -3.430 -7.481 -12.043 1.00 0.00 C ATOM 18 CG ASP A 2 -2.469 -8.428 -12.796 1.00 0.00 C ATOM 19 OD1 ASP A 2 -2.416 -9.641 -12.453 1.00 0.00 O ATOM 20 OD2 ASP A 2 -1.760 -7.933 -13.698 1.00 0.00 O ATOM 0 HA ASP A 2 -2.067 -7.108 -10.460 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.456 -7.822 -12.181 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.365 -6.482 -12.474 1.00 0.00 H new ATOM 25 N VAL A 3 -4.737 -6.859 -8.788 1.00 0.00 N ATOM 26 CA VAL A 3 -5.351 -6.146 -7.684 1.00 0.00 C ATOM 27 C VAL A 3 -5.476 -7.201 -6.580 1.00 0.00 C ATOM 28 O VAL A 3 -5.500 -8.394 -6.892 1.00 0.00 O ATOM 29 CB VAL A 3 -6.694 -5.526 -8.118 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.752 -6.585 -8.460 1.00 0.00 C ATOM 31 CG2 VAL A 3 -7.249 -4.573 -7.050 1.00 0.00 C ATOM 0 H VAL A 3 -5.053 -7.828 -8.836 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.771 -5.293 -7.331 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.479 -4.960 -9.024 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.677 -6.092 -8.759 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.392 -7.208 -9.279 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.939 -7.208 -7.585 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.196 -4.156 -7.392 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.408 -5.121 -6.121 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.538 -3.765 -6.878 1.00 0.00 H new ATOM 41 N VAL A 4 -5.476 -6.783 -5.316 1.00 0.00 N ATOM 42 CA VAL A 4 -5.467 -7.634 -4.132 1.00 0.00 C ATOM 43 C VAL A 4 -6.386 -6.967 -3.092 1.00 0.00 C ATOM 44 O VAL A 4 -6.793 -5.817 -3.264 1.00 0.00 O ATOM 45 CB VAL A 4 -3.998 -7.829 -3.679 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.859 -8.502 -2.306 1.00 0.00 C ATOM 47 CG2 VAL A 4 -3.204 -8.659 -4.700 1.00 0.00 C ATOM 0 H VAL A 4 -5.483 -5.791 -5.080 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.855 -8.637 -4.307 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.594 -6.819 -3.605 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.803 -8.605 -2.056 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.353 -7.892 -1.550 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.322 -9.488 -2.336 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.178 -8.778 -4.353 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.666 -9.640 -4.809 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.205 -8.149 -5.663 1.00 0.00 H new ATOM 57 N THR A 5 -6.797 -7.662 -2.031 1.00 0.00 N ATOM 58 CA THR A 5 -7.747 -7.129 -1.056 1.00 0.00 C ATOM 59 C THR A 5 -7.544 -7.885 0.257 1.00 0.00 C ATOM 60 O THR A 5 -7.165 -9.054 0.212 1.00 0.00 O ATOM 61 CB THR A 5 -9.181 -7.319 -1.588 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.297 -6.855 -2.920 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.231 -6.585 -0.751 1.00 0.00 C ATOM 0 H THR A 5 -6.481 -8.609 -1.824 1.00 0.00 H new ATOM 0 HA THR A 5 -7.587 -6.064 -0.890 1.00 0.00 H new ATOM 0 HB THR A 5 -9.368 -8.391 -1.531 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.216 -6.988 -3.234 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.220 -6.757 -1.176 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.206 -6.958 0.273 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.016 -5.516 -0.753 1.00 0.00 H new ATOM 71 N TYR A 6 -7.794 -7.240 1.403 1.00 0.00 N ATOM 72 CA TYR A 6 -7.768 -7.887 2.711 1.00 0.00 C ATOM 73 C TYR A 6 -8.806 -7.248 3.641 1.00 0.00 C ATOM 74 O TYR A 6 -9.131 -6.072 3.489 1.00 0.00 O ATOM 75 CB TYR A 6 -6.368 -7.787 3.328 1.00 0.00 C ATOM 76 CG TYR A 6 -5.349 -8.782 2.802 1.00 0.00 C ATOM 77 CD1 TYR A 6 -5.330 -10.085 3.331 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.363 -8.391 1.876 1.00 0.00 C ATOM 79 CE1 TYR A 6 -4.316 -10.982 2.957 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.317 -9.273 1.544 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.287 -10.566 2.098 1.00 0.00 C ATOM 82 OH TYR A 6 -2.298 -11.449 1.785 1.00 0.00 O ATOM 0 H TYR A 6 -8.021 -6.247 1.444 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.017 -8.940 2.583 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.987 -6.780 3.159 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.455 -7.919 4.407 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.096 -10.396 4.026 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.409 -7.413 1.420 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.328 -11.995 3.332 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.539 -8.957 0.865 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.656 -11.021 1.180 1.00 0.00 H new ATOM 92 N GLU A 7 -9.324 -8.019 4.603 1.00 0.00 N ATOM 93 CA GLU A 7 -10.323 -7.581 5.572 1.00 0.00 C ATOM 94 C GLU A 7 -9.640 -7.131 6.863 1.00 0.00 C ATOM 95 O GLU A 7 -8.780 -7.837 7.379 1.00 0.00 O ATOM 96 CB GLU A 7 -11.310 -8.715 5.856 1.00 0.00 C ATOM 97 CG GLU A 7 -12.129 -9.064 4.607 1.00 0.00 C ATOM 98 CD GLU A 7 -13.203 -10.099 4.920 1.00 0.00 C ATOM 99 OE1 GLU A 7 -13.887 -9.907 5.949 1.00 0.00 O ATOM 100 OE2 GLU A 7 -13.317 -11.054 4.126 1.00 0.00 O ATOM 0 H GLU A 7 -9.049 -8.993 4.729 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.873 -6.736 5.158 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.767 -9.597 6.196 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -11.981 -8.423 6.664 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.595 -8.162 4.211 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.467 -9.447 3.831 1.00 0.00 H new ATOM 107 N ASN A 8 -10.008 -5.946 7.368 1.00 0.00 N ATOM 108 CA ASN A 8 -9.402 -5.319 8.539 1.00 0.00 C ATOM 109 C ASN A 8 -10.518 -4.774 9.416 1.00 0.00 C ATOM 110 O ASN A 8 -11.564 -4.375 8.903 1.00 0.00 O ATOM 111 CB ASN A 8 -8.502 -4.151 8.121 1.00 0.00 C ATOM 112 CG ASN A 8 -7.184 -4.606 7.513 1.00 0.00 C ATOM 113 OD1 ASN A 8 -7.235 -5.262 6.362 1.00 0.00 O flip ATOM 114 ND2 ASN A 8 -6.128 -4.358 8.079 1.00 0.00 N flip ATOM 0 H ASN A 8 -10.756 -5.386 6.959 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.802 -6.057 9.071 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.033 -3.530 7.400 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.298 -3.527 8.991 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.131 -3.851 8.964 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.245 -4.659 7.666 1.00 0.00 H new ATOM 121 N LYS A 9 -10.285 -4.709 10.727 1.00 0.00 N ATOM 122 CA LYS A 9 -11.280 -4.263 11.696 1.00 0.00 C ATOM 123 C LYS A 9 -11.756 -2.844 11.379 1.00 0.00 C ATOM 124 O LYS A 9 -12.931 -2.528 11.545 1.00 0.00 O ATOM 125 CB LYS A 9 -10.701 -4.345 13.118 1.00 0.00 C ATOM 126 CG LYS A 9 -11.794 -4.370 14.199 1.00 0.00 C ATOM 127 CD LYS A 9 -12.360 -5.784 14.406 1.00 0.00 C ATOM 128 CE LYS A 9 -11.425 -6.634 15.288 1.00 0.00 C ATOM 129 NZ LYS A 9 -11.816 -8.058 15.303 1.00 0.00 N ATOM 0 H LYS A 9 -9.392 -4.967 11.147 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.146 -4.922 11.634 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.087 -5.242 13.206 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.045 -3.492 13.289 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.384 -4.001 15.139 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.600 -3.693 13.916 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.344 -5.720 14.870 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.494 -6.270 13.440 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.402 -6.544 14.923 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.436 -6.245 16.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.160 -8.592 15.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.783 -8.149 15.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.781 -8.438 14.335 1.00 0.00 H new ATOM 143 N LYS A 10 -10.838 -1.987 10.924 1.00 0.00 N ATOM 144 CA LYS A 10 -11.138 -0.618 10.527 1.00 0.00 C ATOM 145 C LYS A 10 -11.811 -0.510 9.155 1.00 0.00 C ATOM 146 O LYS A 10 -12.018 0.607 8.691 1.00 0.00 O ATOM 147 CB LYS A 10 -9.847 0.218 10.585 1.00 0.00 C ATOM 148 CG LYS A 10 -9.666 0.827 11.978 1.00 0.00 C ATOM 149 CD LYS A 10 -10.546 2.078 12.132 1.00 0.00 C ATOM 150 CE LYS A 10 -10.416 2.652 13.547 1.00 0.00 C ATOM 151 NZ LYS A 10 -11.301 3.819 13.750 1.00 0.00 N ATOM 0 H LYS A 10 -9.853 -2.233 10.821 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.869 -0.224 11.233 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.989 -0.409 10.341 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.886 1.010 9.837 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.929 0.093 12.740 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.620 1.089 12.135 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.252 2.830 11.399 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.587 1.825 11.929 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.660 1.880 14.276 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.382 2.945 13.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.184 4.179 14.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.052 4.566 13.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.290 3.534 13.603 1.00 0.00 H new ATOM 165 N GLY A 11 -12.149 -1.633 8.516 1.00 0.00 N ATOM 166 CA GLY A 11 -12.735 -1.662 7.189 1.00 0.00 C ATOM 167 C GLY A 11 -11.749 -2.323 6.237 1.00 0.00 C ATOM 168 O GLY A 11 -10.551 -2.037 6.286 1.00 0.00 O ATOM 0 H GLY A 11 -12.017 -2.560 8.920 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.675 -2.213 7.203 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.964 -0.650 6.854 1.00 0.00 H new ATOM 172 N ASN A 12 -12.252 -3.223 5.388 1.00 0.00 N ATOM 173 CA ASN A 12 -11.440 -3.915 4.399 1.00 0.00 C ATOM 174 C ASN A 12 -10.695 -2.914 3.522 1.00 0.00 C ATOM 175 O ASN A 12 -11.163 -1.797 3.306 1.00 0.00 O ATOM 176 CB ASN A 12 -12.312 -4.844 3.543 1.00 0.00 C ATOM 177 CG ASN A 12 -13.211 -4.052 2.600 1.00 0.00 C ATOM 178 OD1 ASN A 12 -14.204 -3.476 3.031 1.00 0.00 O ATOM 179 ND2 ASN A 12 -12.876 -4.008 1.312 1.00 0.00 N ATOM 0 H ASN A 12 -13.237 -3.489 5.372 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.703 -4.524 4.922 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -11.675 -5.512 2.964 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.925 -5.470 4.192 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -13.452 -3.484 0.653 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -12.043 -4.498 0.985 1.00 0.00 H new ATOM 186 N VAL A 13 -9.528 -3.330 3.039 1.00 0.00 N ATOM 187 CA VAL A 13 -8.619 -2.522 2.254 1.00 0.00 C ATOM 188 C VAL A 13 -8.413 -3.199 0.904 1.00 0.00 C ATOM 189 O VAL A 13 -8.275 -4.422 0.828 1.00 0.00 O ATOM 190 CB VAL A 13 -7.308 -2.319 3.034 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.613 -3.639 3.382 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.325 -1.442 2.254 1.00 0.00 C ATOM 0 H VAL A 13 -9.182 -4.277 3.193 1.00 0.00 H new ATOM 0 HA VAL A 13 -9.029 -1.529 2.068 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.595 -1.824 3.962 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.694 -3.433 3.931 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.275 -4.248 3.998 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.374 -4.177 2.465 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.410 -1.318 2.833 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.091 -1.917 1.301 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.774 -0.466 2.072 1.00 0.00 H new ATOM 202 N THR A 14 -8.391 -2.387 -0.153 1.00 0.00 N ATOM 203 CA THR A 14 -7.974 -2.785 -1.483 1.00 0.00 C ATOM 204 C THR A 14 -6.475 -2.513 -1.581 1.00 0.00 C ATOM 205 O THR A 14 -6.019 -1.425 -1.231 1.00 0.00 O ATOM 206 CB THR A 14 -8.765 -1.985 -2.528 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.147 -2.181 -2.298 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.441 -2.428 -3.958 1.00 0.00 C ATOM 0 H THR A 14 -8.672 -1.408 -0.098 1.00 0.00 H new ATOM 0 HA THR A 14 -8.168 -3.841 -1.670 1.00 0.00 H new ATOM 0 HB THR A 14 -8.488 -0.935 -2.428 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.664 -1.674 -2.958 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.023 -1.835 -4.663 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.378 -2.282 -4.152 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.690 -3.482 -4.078 1.00 0.00 H new ATOM 216 N PHE A 15 -5.714 -3.505 -2.034 1.00 0.00 N ATOM 217 CA PHE A 15 -4.335 -3.346 -2.454 1.00 0.00 C ATOM 218 C PHE A 15 -4.384 -3.340 -3.977 1.00 0.00 C ATOM 219 O PHE A 15 -5.117 -4.129 -4.564 1.00 0.00 O ATOM 220 CB PHE A 15 -3.501 -4.555 -2.011 1.00 0.00 C ATOM 221 CG PHE A 15 -2.979 -4.618 -0.587 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.846 -4.411 0.504 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.731 -5.236 -0.369 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.489 -4.867 1.785 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.392 -5.717 0.906 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.290 -5.570 1.972 1.00 0.00 C ATOM 0 H PHE A 15 -6.052 -4.463 -2.119 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.892 -2.445 -2.030 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.104 -5.447 -2.178 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.641 -4.622 -2.678 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.786 -3.901 0.356 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.033 -5.340 -1.186 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.139 -4.676 2.626 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.439 -6.200 1.065 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.059 -5.998 2.936 1.00 0.00 H new ATOM 236 N ASP A 16 -3.564 -2.528 -4.627 1.00 0.00 N ATOM 237 CA ASP A 16 -3.342 -2.686 -6.050 1.00 0.00 C ATOM 238 C ASP A 16 -2.037 -3.438 -6.178 1.00 0.00 C ATOM 239 O ASP A 16 -1.208 -3.392 -5.266 1.00 0.00 O ATOM 240 CB ASP A 16 -3.163 -1.322 -6.688 1.00 0.00 C ATOM 241 CG ASP A 16 -4.444 -0.554 -6.962 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.518 -1.004 -6.511 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.292 0.482 -7.644 1.00 0.00 O ATOM 0 H ASP A 16 -3.048 -1.762 -4.195 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.175 -3.200 -6.530 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.529 -0.717 -6.039 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.627 -1.448 -7.629 1.00 0.00 H new ATOM 248 N HIS A 17 -1.829 -4.085 -7.323 1.00 0.00 N ATOM 249 CA HIS A 17 -0.532 -4.622 -7.647 1.00 0.00 C ATOM 250 C HIS A 17 -0.110 -4.094 -9.009 1.00 0.00 C ATOM 251 O HIS A 17 0.847 -3.330 -9.105 1.00 0.00 O ATOM 252 CB HIS A 17 -0.602 -6.151 -7.510 1.00 0.00 C ATOM 253 CG HIS A 17 0.688 -6.802 -7.075 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.181 -8.007 -7.520 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.592 -6.289 -6.183 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.389 -8.177 -6.950 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.696 -7.143 -6.142 1.00 0.00 N ATOM 0 H HIS A 17 -2.545 -4.244 -8.031 1.00 0.00 H new ATOM 0 HA HIS A 17 0.253 -4.299 -6.964 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.381 -6.403 -6.791 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.903 -6.575 -8.468 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.472 -5.381 -5.610 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.029 -9.031 -7.118 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.557 -7.011 -5.611 1.00 0.00 H new ATOM 265 N LYS A 18 -0.862 -4.422 -10.057 1.00 0.00 N ATOM 266 CA LYS A 18 -0.542 -3.969 -11.403 1.00 0.00 C ATOM 267 C LYS A 18 -0.957 -2.510 -11.567 1.00 0.00 C ATOM 268 O LYS A 18 -0.201 -1.692 -12.088 1.00 0.00 O ATOM 269 CB LYS A 18 -1.244 -4.853 -12.431 1.00 0.00 C ATOM 270 CG LYS A 18 -0.513 -4.926 -13.776 1.00 0.00 C ATOM 271 CD LYS A 18 0.731 -5.830 -13.664 1.00 0.00 C ATOM 272 CE LYS A 18 1.109 -6.514 -14.985 1.00 0.00 C ATOM 273 NZ LYS A 18 0.006 -7.351 -15.504 1.00 0.00 N ATOM 0 H LYS A 18 -1.699 -5.002 -9.997 1.00 0.00 H new ATOM 0 HA LYS A 18 0.533 -4.044 -11.565 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.343 -5.860 -12.025 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.253 -4.475 -12.595 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.185 -5.314 -14.541 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.216 -3.925 -14.090 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.575 -5.233 -13.318 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.549 -6.593 -12.907 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.370 -5.757 -15.725 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.994 -7.132 -14.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.389 -8.066 -16.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.473 -7.825 -14.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.675 -6.751 -16.012 1.00 0.00 H new ATOM 287 N ALA A 19 -2.176 -2.202 -11.112 1.00 0.00 N ATOM 288 CA ALA A 19 -2.749 -0.867 -11.183 1.00 0.00 C ATOM 289 C ALA A 19 -1.860 0.160 -10.476 1.00 0.00 C ATOM 290 O ALA A 19 -1.761 1.293 -10.932 1.00 0.00 O ATOM 291 CB ALA A 19 -4.168 -0.891 -10.612 1.00 0.00 C ATOM 0 H ALA A 19 -2.795 -2.887 -10.679 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.804 -0.557 -12.226 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.598 0.109 -10.665 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.782 -1.581 -11.191 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.137 -1.218 -9.573 1.00 0.00 H new ATOM 297 N HIS A 20 -1.169 -0.240 -9.402 1.00 0.00 N ATOM 298 CA HIS A 20 -0.137 0.599 -8.815 1.00 0.00 C ATOM 299 C HIS A 20 1.147 0.477 -9.645 1.00 0.00 C ATOM 300 O HIS A 20 1.724 1.494 -10.023 1.00 0.00 O ATOM 301 CB HIS A 20 0.053 0.278 -7.321 1.00 0.00 C ATOM 302 CG HIS A 20 -0.786 1.142 -6.404 1.00 0.00 C ATOM 303 ND1 HIS A 20 -2.086 1.511 -6.641 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.430 1.668 -5.184 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.512 2.187 -5.571 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.544 2.333 -4.645 1.00 0.00 N ATOM 0 H HIS A 20 -1.310 -1.133 -8.930 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.440 1.646 -8.846 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.196 -0.769 -7.148 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.104 0.402 -7.062 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.628 1.306 -7.481 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.541 1.584 -4.719 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.515 2.572 -5.461 1.00 0.00 H new ATOM 314 N ALA A 21 1.613 -0.742 -9.944 1.00 0.00 N ATOM 315 CA ALA A 21 2.853 -0.954 -10.689 1.00 0.00 C ATOM 316 C ALA A 21 2.975 -0.093 -11.948 1.00 0.00 C ATOM 317 O ALA A 21 4.083 0.346 -12.245 1.00 0.00 O ATOM 318 CB ALA A 21 3.050 -2.422 -11.062 1.00 0.00 C ATOM 0 H ALA A 21 1.140 -1.605 -9.676 1.00 0.00 H new ATOM 0 HA ALA A 21 3.640 -0.642 -10.003 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.983 -2.535 -11.614 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.090 -3.026 -10.155 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.218 -2.754 -11.683 1.00 0.00 H new ATOM 324 N GLU A 22 1.886 0.146 -12.686 1.00 0.00 N ATOM 325 CA GLU A 22 1.936 0.987 -13.881 1.00 0.00 C ATOM 326 C GLU A 22 2.569 2.357 -13.585 1.00 0.00 C ATOM 327 O GLU A 22 3.311 2.892 -14.407 1.00 0.00 O ATOM 328 CB GLU A 22 0.547 1.073 -14.536 1.00 0.00 C ATOM 329 CG GLU A 22 -0.445 2.042 -13.877 1.00 0.00 C ATOM 330 CD GLU A 22 -0.423 3.418 -14.534 1.00 0.00 C ATOM 331 OE1 GLU A 22 -1.072 3.563 -15.590 1.00 0.00 O ATOM 332 OE2 GLU A 22 0.254 4.314 -13.986 1.00 0.00 O ATOM 0 H GLU A 22 0.962 -0.231 -12.475 1.00 0.00 H new ATOM 0 HA GLU A 22 2.595 0.521 -14.613 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.675 1.367 -15.578 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.105 0.077 -14.538 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.451 1.627 -13.938 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.205 2.142 -12.818 1.00 0.00 H new ATOM 339 N LYS A 23 2.305 2.894 -12.391 1.00 0.00 N ATOM 340 CA LYS A 23 2.794 4.156 -11.910 1.00 0.00 C ATOM 341 C LYS A 23 4.110 3.907 -11.158 1.00 0.00 C ATOM 342 O LYS A 23 5.132 4.520 -11.456 1.00 0.00 O ATOM 343 CB LYS A 23 1.673 4.702 -11.013 1.00 0.00 C ATOM 344 CG LYS A 23 2.012 6.043 -10.378 1.00 0.00 C ATOM 345 CD LYS A 23 1.212 7.233 -10.924 1.00 0.00 C ATOM 346 CE LYS A 23 1.416 7.521 -12.419 1.00 0.00 C ATOM 347 NZ LYS A 23 0.514 6.727 -13.281 1.00 0.00 N ATOM 0 H LYS A 23 1.711 2.422 -11.709 1.00 0.00 H new ATOM 0 HA LYS A 23 3.020 4.881 -12.692 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.763 4.807 -11.603 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.461 3.978 -10.226 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.845 5.973 -9.303 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.074 6.240 -10.523 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.152 7.051 -10.746 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.483 8.124 -10.357 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.250 8.582 -12.606 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.450 7.307 -12.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.440 7.178 -14.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.895 5.766 -13.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.429 6.678 -12.845 1.00 0.00 H new ATOM 361 N LEU A 24 4.066 3.036 -10.148 1.00 0.00 N ATOM 362 CA LEU A 24 5.132 2.776 -9.203 1.00 0.00 C ATOM 363 C LEU A 24 6.352 2.061 -9.784 1.00 0.00 C ATOM 364 O LEU A 24 7.482 2.431 -9.476 1.00 0.00 O ATOM 365 CB LEU A 24 4.550 1.909 -8.090 1.00 0.00 C ATOM 366 CG LEU A 24 3.805 2.749 -7.044 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.406 3.191 -7.449 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.638 1.898 -5.795 1.00 0.00 C ATOM 0 H LEU A 24 3.239 2.468 -9.965 1.00 0.00 H new ATOM 0 HA LEU A 24 5.494 3.745 -8.860 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.868 1.175 -8.520 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.352 1.353 -7.605 1.00 0.00 H new ATOM 0 HG LEU A 24 4.404 3.649 -6.905 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.963 3.778 -6.645 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.464 3.798 -8.352 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.788 2.314 -7.641 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.110 2.471 -5.032 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.065 1.003 -6.038 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.619 1.609 -5.418 1.00 0.00 H new ATOM 380 N GLY A 25 6.139 0.975 -10.528 1.00 0.00 N ATOM 381 CA GLY A 25 7.228 0.212 -11.116 1.00 0.00 C ATOM 382 C GLY A 25 7.944 -0.733 -10.144 1.00 0.00 C ATOM 383 O GLY A 25 9.163 -0.865 -10.217 1.00 0.00 O ATOM 0 H GLY A 25 5.211 0.606 -10.736 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.836 -0.373 -11.948 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.958 0.907 -11.531 1.00 0.00 H new ATOM 387 N CYS A 26 7.194 -1.408 -9.262 1.00 0.00 N ATOM 388 CA CYS A 26 7.658 -2.432 -8.312 1.00 0.00 C ATOM 389 C CYS A 26 8.517 -1.839 -7.189 1.00 0.00 C ATOM 390 O CYS A 26 8.143 -1.887 -6.014 1.00 0.00 O ATOM 391 CB CYS A 26 8.372 -3.619 -8.949 1.00 0.00 C ATOM 392 SG CYS A 26 7.773 -4.220 -10.561 1.00 0.00 S ATOM 0 H CYS A 26 6.190 -1.246 -9.187 1.00 0.00 H new ATOM 0 HA CYS A 26 6.736 -2.825 -7.884 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.423 -3.354 -9.062 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.327 -4.451 -8.246 1.00 0.00 H new ATOM 0 HG CYS A 26 8.499 -5.227 -10.946 1.00 0.00 H new ATOM 397 N ASP A 27 9.667 -1.278 -7.564 1.00 0.00 N ATOM 398 CA ASP A 27 10.758 -0.844 -6.695 1.00 0.00 C ATOM 399 C ASP A 27 10.374 0.357 -5.813 1.00 0.00 C ATOM 400 O ASP A 27 11.140 0.793 -4.960 1.00 0.00 O ATOM 401 CB ASP A 27 11.966 -0.543 -7.595 1.00 0.00 C ATOM 402 CG ASP A 27 13.296 -0.616 -6.854 1.00 0.00 C ATOM 403 OD1 ASP A 27 13.664 -1.749 -6.461 1.00 0.00 O ATOM 404 OD2 ASP A 27 13.953 0.443 -6.771 1.00 0.00 O ATOM 0 H ASP A 27 9.873 -1.104 -8.548 1.00 0.00 H new ATOM 0 HA ASP A 27 11.003 -1.636 -5.987 1.00 0.00 H new ATOM 0 HB2 ASP A 27 11.979 -1.251 -8.424 1.00 0.00 H new ATOM 0 HB3 ASP A 27 11.851 0.451 -8.027 1.00 0.00 H new ATOM 409 N ALA A 28 9.171 0.908 -6.016 1.00 0.00 N ATOM 410 CA ALA A 28 8.599 1.939 -5.163 1.00 0.00 C ATOM 411 C ALA A 28 7.857 1.347 -3.953 1.00 0.00 C ATOM 412 O ALA A 28 7.542 2.087 -3.024 1.00 0.00 O ATOM 413 CB ALA A 28 7.657 2.805 -5.997 1.00 0.00 C ATOM 0 H ALA A 28 8.564 0.641 -6.791 1.00 0.00 H new ATOM 0 HA ALA A 28 9.413 2.545 -4.765 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.223 3.581 -5.367 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.214 3.268 -6.811 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.861 2.184 -6.409 1.00 0.00 H new ATOM 419 N CYS A 29 7.541 0.046 -3.975 1.00 0.00 N ATOM 420 CA CYS A 29 6.974 -0.680 -2.837 1.00 0.00 C ATOM 421 C CYS A 29 8.011 -1.677 -2.329 1.00 0.00 C ATOM 422 O CYS A 29 8.351 -1.695 -1.148 1.00 0.00 O ATOM 423 CB CYS A 29 5.725 -1.434 -3.225 1.00 0.00 C ATOM 424 SG CYS A 29 4.305 -0.342 -3.487 1.00 0.00 S ATOM 0 H CYS A 29 7.675 -0.540 -4.799 1.00 0.00 H new ATOM 0 HA CYS A 29 6.710 0.043 -2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.916 -2.001 -4.136 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.484 -2.156 -2.445 1.00 0.00 H new ATOM 0 HG CYS A 29 3.268 -1.051 -3.819 1.00 0.00 H new ATOM 429 N HIS A 30 8.480 -2.537 -3.234 1.00 0.00 N ATOM 430 CA HIS A 30 9.527 -3.503 -2.973 1.00 0.00 C ATOM 431 C HIS A 30 10.890 -2.820 -3.112 1.00 0.00 C ATOM 432 O HIS A 30 10.956 -1.646 -3.455 1.00 0.00 O ATOM 433 CB HIS A 30 9.371 -4.629 -3.997 1.00 0.00 C ATOM 434 CG HIS A 30 8.074 -5.390 -3.866 1.00 0.00 C ATOM 435 ND1 HIS A 30 7.779 -6.331 -2.904 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.035 -5.368 -4.757 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.598 -6.879 -3.230 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.099 -6.322 -4.348 1.00 0.00 N ATOM 0 H HIS A 30 8.128 -2.575 -4.190 1.00 0.00 H new ATOM 0 HA HIS A 30 9.457 -3.908 -1.963 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.436 -4.208 -5.000 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.203 -5.325 -3.889 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.352 -6.567 -2.094 1.00 0.00 H new ATOM 0 HD2 HIS A 30 6.953 -4.727 -5.622 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.112 -7.664 -2.669 1.00 0.00 H new ATOM 446 N GLU A 31 11.972 -3.570 -2.889 1.00 0.00 N ATOM 447 CA GLU A 31 13.317 -3.179 -3.282 1.00 0.00 C ATOM 448 C GLU A 31 14.055 -4.462 -3.650 1.00 0.00 C ATOM 449 O GLU A 31 14.090 -5.391 -2.841 1.00 0.00 O ATOM 450 CB GLU A 31 14.021 -2.433 -2.139 1.00 0.00 C ATOM 451 CG GLU A 31 15.422 -1.952 -2.558 1.00 0.00 C ATOM 452 CD GLU A 31 16.169 -1.242 -1.433 1.00 0.00 C ATOM 453 OE1 GLU A 31 15.677 -1.295 -0.284 1.00 0.00 O ATOM 454 OE2 GLU A 31 17.242 -0.678 -1.739 1.00 0.00 O ATOM 0 H GLU A 31 11.932 -4.477 -2.424 1.00 0.00 H new ATOM 0 HA GLU A 31 13.298 -2.494 -4.130 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.417 -1.578 -1.835 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.104 -3.089 -1.272 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.009 -2.807 -2.893 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.329 -1.276 -3.408 1.00 0.00 H new ATOM 461 N GLY A 32 14.619 -4.536 -4.857 1.00 0.00 N ATOM 462 CA GLY A 32 15.505 -5.624 -5.265 1.00 0.00 C ATOM 463 C GLY A 32 14.797 -6.976 -5.426 1.00 0.00 C ATOM 464 O GLY A 32 14.633 -7.457 -6.545 1.00 0.00 O ATOM 0 H GLY A 32 14.471 -3.836 -5.584 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.979 -5.358 -6.210 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.301 -5.727 -4.527 1.00 0.00 H new ATOM 468 N THR A 33 14.417 -7.611 -4.313 1.00 0.00 N ATOM 469 CA THR A 33 13.749 -8.906 -4.265 1.00 0.00 C ATOM 470 C THR A 33 12.289 -8.684 -3.856 1.00 0.00 C ATOM 471 O THR A 33 12.012 -8.552 -2.663 1.00 0.00 O ATOM 472 CB THR A 33 14.475 -9.811 -3.255 1.00 0.00 C ATOM 473 OG1 THR A 33 15.832 -9.926 -3.628 1.00 0.00 O ATOM 474 CG2 THR A 33 13.876 -11.221 -3.205 1.00 0.00 C ATOM 0 H THR A 33 14.575 -7.217 -3.386 1.00 0.00 H new ATOM 0 HA THR A 33 13.774 -9.393 -5.240 1.00 0.00 H new ATOM 0 HB THR A 33 14.366 -9.354 -2.272 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.300 -10.500 -2.987 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.422 -11.823 -2.478 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.828 -11.161 -2.912 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.952 -11.684 -4.189 1.00 0.00 H new ATOM 482 N PRO A 34 11.335 -8.635 -4.800 1.00 0.00 N ATOM 483 CA PRO A 34 9.957 -8.321 -4.481 1.00 0.00 C ATOM 484 C PRO A 34 9.248 -9.554 -3.919 1.00 0.00 C ATOM 485 O PRO A 34 8.370 -10.123 -4.558 1.00 0.00 O ATOM 486 CB PRO A 34 9.356 -7.813 -5.793 1.00 0.00 C ATOM 487 CG PRO A 34 10.105 -8.629 -6.843 1.00 0.00 C ATOM 488 CD PRO A 34 11.505 -8.770 -6.240 1.00 0.00 C ATOM 0 HA PRO A 34 9.853 -7.564 -3.703 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.280 -7.984 -5.839 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.514 -6.742 -5.923 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.638 -9.600 -7.008 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.131 -8.120 -7.806 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.944 -9.735 -6.493 1.00 0.00 H new ATOM 0 HD3 PRO A 34 12.176 -8.004 -6.628 1.00 0.00 H new ATOM 496 N ALA A 35 9.634 -9.972 -2.713 1.00 0.00 N ATOM 497 CA ALA A 35 8.970 -11.052 -1.999 1.00 0.00 C ATOM 498 C ALA A 35 7.749 -10.516 -1.242 1.00 0.00 C ATOM 499 O ALA A 35 7.515 -9.308 -1.182 1.00 0.00 O ATOM 500 CB ALA A 35 9.969 -11.717 -1.048 1.00 0.00 C ATOM 0 H ALA A 35 10.420 -9.566 -2.206 1.00 0.00 H new ATOM 0 HA ALA A 35 8.615 -11.799 -2.708 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.476 -12.527 -0.511 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.805 -12.118 -1.621 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.338 -10.980 -0.335 1.00 0.00 H new ATOM 506 N LYS A 36 6.980 -11.426 -0.638 1.00 0.00 N ATOM 507 CA LYS A 36 5.885 -11.064 0.249 1.00 0.00 C ATOM 508 C LYS A 36 6.385 -10.198 1.413 1.00 0.00 C ATOM 509 O LYS A 36 7.268 -10.612 2.163 1.00 0.00 O ATOM 510 CB LYS A 36 5.107 -12.303 0.689 1.00 0.00 C ATOM 511 CG LYS A 36 5.973 -13.346 1.400 1.00 0.00 C ATOM 512 CD LYS A 36 5.403 -13.659 2.782 1.00 0.00 C ATOM 513 CE LYS A 36 5.663 -12.546 3.810 1.00 0.00 C ATOM 514 NZ LYS A 36 5.158 -12.890 5.154 1.00 0.00 N ATOM 0 H LYS A 36 7.103 -12.432 -0.754 1.00 0.00 H new ATOM 0 HA LYS A 36 5.173 -10.445 -0.297 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.299 -11.998 1.354 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.644 -12.761 -0.185 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.019 -14.257 0.804 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.994 -12.976 1.496 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.329 -13.822 2.696 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.839 -14.590 3.146 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.734 -12.351 3.867 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.188 -11.625 3.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.357 -12.108 5.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.131 -13.051 5.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.629 -13.754 5.491 1.00 0.00 H new ATOM 528 N ILE A 37 5.825 -8.998 1.562 1.00 0.00 N ATOM 529 CA ILE A 37 6.182 -8.072 2.628 1.00 0.00 C ATOM 530 C ILE A 37 5.423 -8.470 3.902 1.00 0.00 C ATOM 531 O ILE A 37 4.327 -9.027 3.833 1.00 0.00 O ATOM 532 CB ILE A 37 5.895 -6.627 2.163 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.703 -6.324 0.882 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.224 -5.609 3.269 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.500 -4.905 0.343 1.00 0.00 C ATOM 0 H ILE A 37 5.103 -8.641 0.937 1.00 0.00 H new ATOM 0 HA ILE A 37 7.246 -8.118 2.862 1.00 0.00 H new ATOM 0 HB ILE A 37 4.831 -6.538 1.943 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.763 -6.476 1.088 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.422 -7.040 0.109 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.011 -4.602 2.911 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.615 -5.818 4.149 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.279 -5.686 3.532 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.100 -4.768 -0.557 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.447 -4.754 0.104 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.808 -4.182 1.098 1.00 0.00 H new ATOM 547 N ALA A 38 6.002 -8.208 5.080 1.00 0.00 N ATOM 548 CA ALA A 38 5.330 -8.410 6.359 1.00 0.00 C ATOM 549 C ALA A 38 4.274 -7.318 6.567 1.00 0.00 C ATOM 550 O ALA A 38 4.475 -6.384 7.339 1.00 0.00 O ATOM 551 CB ALA A 38 6.362 -8.433 7.491 1.00 0.00 C ATOM 0 H ALA A 38 6.953 -7.849 5.168 1.00 0.00 H new ATOM 0 HA ALA A 38 4.817 -9.372 6.361 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.854 -8.584 8.443 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.068 -9.246 7.323 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.899 -7.485 7.513 1.00 0.00 H new ATOM 557 N ILE A 39 3.160 -7.425 5.843 1.00 0.00 N ATOM 558 CA ILE A 39 2.007 -6.557 6.023 1.00 0.00 C ATOM 559 C ILE A 39 1.097 -7.145 7.102 1.00 0.00 C ATOM 560 O ILE A 39 0.822 -8.343 7.093 1.00 0.00 O ATOM 561 CB ILE A 39 1.275 -6.373 4.687 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.155 -5.694 3.624 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.028 -5.593 4.886 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.593 -4.261 3.946 1.00 0.00 C ATOM 0 H ILE A 39 3.036 -8.124 5.110 1.00 0.00 H new ATOM 0 HA ILE A 39 2.327 -5.569 6.354 1.00 0.00 H new ATOM 0 HB ILE A 39 1.037 -7.370 4.316 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.047 -6.302 3.473 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.611 -5.685 2.679 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.531 -5.474 3.926 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.677 -6.138 5.571 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.196 -4.611 5.303 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.208 -3.877 3.132 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.713 -3.629 4.064 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.170 -4.256 4.871 1.00 0.00 H new ATOM 576 N ASP A 40 0.667 -6.287 8.032 1.00 0.00 N ATOM 577 CA ASP A 40 -0.130 -6.630 9.202 1.00 0.00 C ATOM 578 C ASP A 40 -0.663 -5.327 9.820 1.00 0.00 C ATOM 579 O ASP A 40 -1.716 -4.825 9.444 1.00 0.00 O ATOM 580 CB ASP A 40 0.696 -7.498 10.183 1.00 0.00 C ATOM 581 CG ASP A 40 2.158 -7.082 10.353 1.00 0.00 C ATOM 582 OD1 ASP A 40 2.403 -5.855 10.336 1.00 0.00 O ATOM 583 OD2 ASP A 40 3.003 -7.985 10.525 1.00 0.00 O ATOM 0 H ASP A 40 0.877 -5.290 7.983 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.990 -7.242 8.930 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.213 -7.473 11.160 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.667 -8.532 9.840 1.00 0.00 H new ATOM 588 N LYS A 41 0.095 -4.728 10.733 1.00 0.00 N ATOM 589 CA LYS A 41 -0.047 -3.343 11.156 1.00 0.00 C ATOM 590 C LYS A 41 1.331 -2.710 11.429 1.00 0.00 C ATOM 591 O LYS A 41 1.417 -1.724 12.160 1.00 0.00 O ATOM 592 CB LYS A 41 -0.982 -3.295 12.376 1.00 0.00 C ATOM 593 CG LYS A 41 -1.511 -1.882 12.690 1.00 0.00 C ATOM 594 CD LYS A 41 -1.219 -1.486 14.143 1.00 0.00 C ATOM 595 CE LYS A 41 -2.042 -2.325 15.134 1.00 0.00 C ATOM 596 NZ LYS A 41 -1.630 -2.093 16.534 1.00 0.00 N ATOM 0 H LYS A 41 0.852 -5.213 11.215 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.496 -2.747 10.361 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.828 -3.961 12.202 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.450 -3.677 13.247 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.050 -1.161 12.015 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.585 -1.846 12.510 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.157 -1.616 14.350 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.444 -0.429 14.285 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.099 -2.083 15.023 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.930 -3.382 14.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.210 -2.678 17.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.628 -2.348 16.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.761 -1.089 16.773 1.00 0.00 H new ATOM 610 N LYS A 42 2.407 -3.257 10.852 1.00 0.00 N ATOM 611 CA LYS A 42 3.767 -2.780 10.995 1.00 0.00 C ATOM 612 C LYS A 42 4.111 -2.028 9.709 1.00 0.00 C ATOM 613 O LYS A 42 3.773 -0.854 9.593 1.00 0.00 O ATOM 614 CB LYS A 42 4.677 -3.986 11.299 1.00 0.00 C ATOM 615 CG LYS A 42 6.119 -3.612 11.662 1.00 0.00 C ATOM 616 CD LYS A 42 6.220 -3.210 13.140 1.00 0.00 C ATOM 617 CE LYS A 42 7.676 -2.906 13.520 1.00 0.00 C ATOM 618 NZ LYS A 42 7.838 -2.721 14.978 1.00 0.00 N ATOM 0 H LYS A 42 2.340 -4.078 10.250 1.00 0.00 H new ATOM 0 HA LYS A 42 3.905 -2.087 11.825 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.244 -4.555 12.121 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.692 -4.643 10.430 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.780 -4.456 11.464 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.456 -2.789 11.032 1.00 0.00 H new ATOM 0 HD2 LYS A 42 5.599 -2.334 13.327 1.00 0.00 H new ATOM 0 HD3 LYS A 42 5.835 -4.013 13.768 1.00 0.00 H new ATOM 0 HE2 LYS A 42 8.317 -3.721 13.184 1.00 0.00 H new ATOM 0 HE3 LYS A 42 8.006 -2.006 13.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 8.835 -2.518 15.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.246 -1.927 15.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 7.547 -3.588 15.472 1.00 0.00 H new ATOM 632 N SER A 43 4.739 -2.691 8.732 1.00 0.00 N ATOM 633 CA SER A 43 5.188 -2.101 7.480 1.00 0.00 C ATOM 634 C SER A 43 4.134 -1.183 6.858 1.00 0.00 C ATOM 635 O SER A 43 4.398 0.009 6.688 1.00 0.00 O ATOM 636 CB SER A 43 5.604 -3.237 6.542 1.00 0.00 C ATOM 637 OG SER A 43 6.745 -3.877 7.079 1.00 0.00 O ATOM 0 H SER A 43 4.953 -3.686 8.800 1.00 0.00 H new ATOM 0 HA SER A 43 6.045 -1.454 7.668 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.788 -3.951 6.430 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.824 -2.845 5.549 1.00 0.00 H new ATOM 0 HG SER A 43 7.019 -4.608 6.487 1.00 0.00 H new ATOM 643 N ALA A 44 2.941 -1.726 6.561 1.00 0.00 N ATOM 644 CA ALA A 44 1.765 -0.997 6.060 1.00 0.00 C ATOM 645 C ALA A 44 1.666 0.397 6.673 1.00 0.00 C ATOM 646 O ALA A 44 1.491 1.418 6.009 1.00 0.00 O ATOM 647 CB ALA A 44 0.506 -1.783 6.443 1.00 0.00 C ATOM 0 H ALA A 44 2.763 -2.725 6.668 1.00 0.00 H new ATOM 0 HA ALA A 44 1.860 -0.894 4.979 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.376 -1.257 6.079 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.547 -2.776 5.995 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.451 -1.876 7.528 1.00 0.00 H new ATOM 653 N HIS A 45 1.807 0.384 7.988 1.00 0.00 N ATOM 654 CA HIS A 45 1.506 1.454 8.913 1.00 0.00 C ATOM 655 C HIS A 45 2.778 2.075 9.468 1.00 0.00 C ATOM 656 O HIS A 45 2.766 2.734 10.507 1.00 0.00 O ATOM 657 CB HIS A 45 0.609 0.866 9.991 1.00 0.00 C ATOM 658 CG HIS A 45 -0.829 1.231 9.745 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.431 2.329 10.299 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.698 0.690 8.829 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.649 2.431 9.756 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.876 1.455 8.855 1.00 0.00 N ATOM 0 H HIS A 45 2.163 -0.442 8.470 1.00 0.00 H new ATOM 0 HA HIS A 45 0.987 2.274 8.417 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.716 -0.219 10.008 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.920 1.232 10.969 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.510 -0.169 8.202 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.363 3.201 10.009 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -3.723 1.304 8.308 1.00 0.00 H new ATOM 670 N LYS A 46 3.847 1.949 8.693 1.00 0.00 N ATOM 671 CA LYS A 46 5.056 2.729 8.847 1.00 0.00 C ATOM 672 C LYS A 46 5.326 3.337 7.482 1.00 0.00 C ATOM 673 O LYS A 46 4.889 4.459 7.210 1.00 0.00 O ATOM 674 CB LYS A 46 6.201 1.859 9.400 1.00 0.00 C ATOM 675 CG LYS A 46 7.562 2.566 9.263 1.00 0.00 C ATOM 676 CD LYS A 46 8.685 2.034 10.161 1.00 0.00 C ATOM 677 CE LYS A 46 8.767 2.814 11.482 1.00 0.00 C ATOM 678 NZ LYS A 46 10.076 2.636 12.144 1.00 0.00 N ATOM 0 H LYS A 46 3.893 1.283 7.922 1.00 0.00 H new ATOM 0 HA LYS A 46 4.959 3.528 9.582 1.00 0.00 H new ATOM 0 HB2 LYS A 46 6.012 1.631 10.449 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.228 0.909 8.867 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.886 2.491 8.225 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.423 3.626 9.477 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.515 0.978 10.371 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.637 2.105 9.635 1.00 0.00 H new ATOM 0 HE2 LYS A 46 8.598 3.874 11.290 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.973 2.481 12.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.093 3.177 13.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.226 1.628 12.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 10.832 2.977 11.516 1.00 0.00 H new ATOM 692 N ASP A 47 5.996 2.551 6.640 1.00 0.00 N ATOM 693 CA ASP A 47 6.543 2.958 5.366 1.00 0.00 C ATOM 694 C ASP A 47 6.351 1.807 4.393 1.00 0.00 C ATOM 695 O ASP A 47 7.291 1.114 4.015 1.00 0.00 O ATOM 696 CB ASP A 47 8.011 3.382 5.508 1.00 0.00 C ATOM 697 CG ASP A 47 8.134 4.721 6.221 1.00 0.00 C ATOM 698 OD1 ASP A 47 7.761 5.732 5.585 1.00 0.00 O ATOM 699 OD2 ASP A 47 8.562 4.704 7.397 1.00 0.00 O ATOM 0 H ASP A 47 6.175 1.568 6.847 1.00 0.00 H new ATOM 0 HA ASP A 47 6.023 3.836 4.982 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.559 2.621 6.063 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.469 3.450 4.521 1.00 0.00 H new ATOM 704 N ALA A 48 5.091 1.605 4.020 1.00 0.00 N ATOM 705 CA ALA A 48 4.684 0.651 3.009 1.00 0.00 C ATOM 706 C ALA A 48 3.374 1.135 2.411 1.00 0.00 C ATOM 707 O ALA A 48 3.297 1.308 1.198 1.00 0.00 O ATOM 708 CB ALA A 48 4.537 -0.741 3.616 1.00 0.00 C ATOM 0 H ALA A 48 4.308 2.117 4.427 1.00 0.00 H new ATOM 0 HA ALA A 48 5.439 0.579 2.226 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.231 -1.445 2.842 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.492 -1.057 4.037 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.784 -0.717 4.403 1.00 0.00 H new ATOM 714 N CYS A 49 2.359 1.384 3.255 1.00 0.00 N ATOM 715 CA CYS A 49 1.107 1.954 2.791 1.00 0.00 C ATOM 716 C CYS A 49 1.067 3.459 3.077 1.00 0.00 C ATOM 717 O CYS A 49 1.299 4.250 2.161 1.00 0.00 O ATOM 718 CB CYS A 49 -0.106 1.161 3.218 1.00 0.00 C ATOM 719 SG CYS A 49 -0.174 -0.546 2.598 1.00 0.00 S ATOM 0 H CYS A 49 2.392 1.196 4.257 1.00 0.00 H new ATOM 0 HA CYS A 49 1.061 1.865 1.706 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.139 1.136 4.307 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.000 1.687 2.884 1.00 0.00 H new ATOM 0 HG CYS A 49 -1.255 -1.123 3.032 1.00 0.00 H new ATOM 724 N LYS A 50 0.794 3.901 4.314 1.00 0.00 N ATOM 725 CA LYS A 50 0.782 5.328 4.631 1.00 0.00 C ATOM 726 C LYS A 50 2.178 5.976 4.586 1.00 0.00 C ATOM 727 O LYS A 50 2.679 6.401 5.624 1.00 0.00 O ATOM 728 CB LYS A 50 0.120 5.561 6.002 1.00 0.00 C ATOM 729 CG LYS A 50 0.686 4.644 7.100 1.00 0.00 C ATOM 730 CD LYS A 50 0.701 5.297 8.496 1.00 0.00 C ATOM 731 CE LYS A 50 2.116 5.606 9.025 1.00 0.00 C ATOM 732 NZ LYS A 50 2.874 6.577 8.213 1.00 0.00 N ATOM 0 H LYS A 50 0.580 3.291 5.103 1.00 0.00 H new ATOM 0 HA LYS A 50 0.196 5.816 3.853 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.260 6.601 6.296 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.954 5.396 5.915 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.093 3.730 7.141 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.702 4.353 6.832 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.127 6.223 8.460 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.196 4.636 9.201 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.034 5.988 10.043 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.682 4.676 9.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.863 6.601 8.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.842 6.293 7.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.453 7.522 8.319 1.00 0.00 H new ATOM 746 N THR A 51 2.794 6.131 3.413 1.00 0.00 N ATOM 747 CA THR A 51 3.981 6.975 3.264 1.00 0.00 C ATOM 748 C THR A 51 3.973 7.648 1.891 1.00 0.00 C ATOM 749 O THR A 51 3.809 8.862 1.793 1.00 0.00 O ATOM 750 CB THR A 51 5.267 6.203 3.630 1.00 0.00 C ATOM 751 OG1 THR A 51 6.339 7.096 3.822 1.00 0.00 O ATOM 752 CG2 THR A 51 5.701 5.121 2.632 1.00 0.00 C ATOM 0 H THR A 51 2.489 5.681 2.550 1.00 0.00 H new ATOM 0 HA THR A 51 3.959 7.794 3.983 1.00 0.00 H new ATOM 0 HB THR A 51 5.009 5.678 4.549 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.806 6.872 4.654 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.614 4.643 2.988 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.913 4.374 2.540 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.885 5.576 1.659 1.00 0.00 H new ATOM 760 N CYS A 52 4.033 6.853 0.822 1.00 0.00 N ATOM 761 CA CYS A 52 4.000 7.315 -0.560 1.00 0.00 C ATOM 762 C CYS A 52 2.735 8.123 -0.844 1.00 0.00 C ATOM 763 O CYS A 52 2.760 9.141 -1.534 1.00 0.00 O ATOM 764 CB CYS A 52 4.041 6.096 -1.425 1.00 0.00 C ATOM 765 SG CYS A 52 3.790 6.546 -3.162 1.00 0.00 S ATOM 0 H CYS A 52 4.108 5.839 0.900 1.00 0.00 H new ATOM 0 HA CYS A 52 4.847 7.972 -0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.000 5.592 -1.308 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.270 5.392 -1.110 1.00 0.00 H new ATOM 0 HG CYS A 52 3.831 5.475 -3.898 1.00 0.00 H new ATOM 770 N HIS A 53 1.626 7.680 -0.250 1.00 0.00 N ATOM 771 CA HIS A 53 0.355 8.383 -0.261 1.00 0.00 C ATOM 772 C HIS A 53 0.492 9.858 0.166 1.00 0.00 C ATOM 773 O HIS A 53 -0.333 10.675 -0.237 1.00 0.00 O ATOM 774 CB HIS A 53 -0.641 7.601 0.611 1.00 0.00 C ATOM 775 CG HIS A 53 -1.346 6.480 -0.113 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.706 6.264 -0.113 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.791 5.586 -0.992 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.953 5.254 -0.960 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.823 4.811 -1.540 1.00 0.00 N ATOM 0 H HIS A 53 1.592 6.799 0.264 1.00 0.00 H new ATOM 0 HA HIS A 53 -0.024 8.426 -1.282 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.110 7.188 1.469 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.387 8.293 1.001 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.260 5.495 -1.223 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.935 4.848 -1.152 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -1.735 4.068 -2.233 1.00 0.00 H new ATOM 787 N LYS A 54 1.510 10.216 0.961 1.00 0.00 N ATOM 788 CA LYS A 54 1.801 11.592 1.359 1.00 0.00 C ATOM 789 C LYS A 54 2.922 12.225 0.528 1.00 0.00 C ATOM 790 O LYS A 54 3.554 13.172 0.988 1.00 0.00 O ATOM 791 CB LYS A 54 2.099 11.644 2.867 1.00 0.00 C ATOM 792 CG LYS A 54 0.887 11.072 3.601 1.00 0.00 C ATOM 793 CD LYS A 54 0.799 11.452 5.084 1.00 0.00 C ATOM 794 CE LYS A 54 -0.340 12.459 5.319 1.00 0.00 C ATOM 795 NZ LYS A 54 -1.675 11.886 5.022 1.00 0.00 N ATOM 0 H LYS A 54 2.166 9.539 1.351 1.00 0.00 H new ATOM 0 HA LYS A 54 0.916 12.195 1.157 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.994 11.067 3.100 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.289 12.669 3.184 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.019 11.411 3.098 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.909 9.985 3.519 1.00 0.00 H new ATOM 0 HD2 LYS A 54 0.631 10.558 5.685 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.745 11.882 5.411 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -0.315 12.795 6.355 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -0.178 13.338 4.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.396 12.373 5.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -1.889 12.010 4.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -1.677 10.872 5.254 1.00 0.00 H new ATOM 809 N SER A 55 3.143 11.748 -0.700 1.00 0.00 N ATOM 810 CA SER A 55 4.033 12.402 -1.646 1.00 0.00 C ATOM 811 C SER A 55 3.291 13.570 -2.300 1.00 0.00 C ATOM 812 O SER A 55 3.629 14.728 -2.071 1.00 0.00 O ATOM 813 CB SER A 55 4.555 11.377 -2.667 1.00 0.00 C ATOM 814 OG SER A 55 5.469 11.967 -3.572 1.00 0.00 O ATOM 0 H SER A 55 2.708 10.899 -1.060 1.00 0.00 H new ATOM 0 HA SER A 55 4.907 12.809 -1.138 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.040 10.554 -2.142 1.00 0.00 H new ATOM 0 HB3 SER A 55 3.717 10.953 -3.219 1.00 0.00 H new ATOM 0 HG SER A 55 4.976 12.466 -4.256 1.00 0.00 H new ATOM 820 N ASN A 56 2.286 13.262 -3.128 1.00 0.00 N ATOM 821 CA ASN A 56 1.644 14.244 -3.995 1.00 0.00 C ATOM 822 C ASN A 56 0.257 14.582 -3.452 1.00 0.00 C ATOM 823 O ASN A 56 0.036 15.663 -2.916 1.00 0.00 O ATOM 824 CB ASN A 56 1.562 13.716 -5.437 1.00 0.00 C ATOM 825 CG ASN A 56 2.925 13.544 -6.109 1.00 0.00 C ATOM 826 OD1 ASN A 56 3.947 13.353 -5.456 1.00 0.00 O ATOM 827 ND2 ASN A 56 2.946 13.584 -7.436 1.00 0.00 N ATOM 0 H ASN A 56 1.898 12.322 -3.212 1.00 0.00 H new ATOM 0 HA ASN A 56 2.242 15.155 -4.009 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.045 12.756 -5.434 1.00 0.00 H new ATOM 0 HB3 ASN A 56 0.958 14.402 -6.031 1.00 0.00 H new ATOM 0 HD21 ASN A 56 3.825 13.454 -7.936 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.083 13.744 -7.955 1.00 0.00 H new ATOM 834 N ASN A 57 -0.686 13.651 -3.612 1.00 0.00 N ATOM 835 CA ASN A 57 -2.097 13.805 -3.297 1.00 0.00 C ATOM 836 C ASN A 57 -2.740 12.442 -3.536 1.00 0.00 C ATOM 837 O ASN A 57 -2.106 11.573 -4.133 1.00 0.00 O ATOM 838 CB ASN A 57 -2.755 14.862 -4.199 1.00 0.00 C ATOM 839 CG ASN A 57 -2.782 14.427 -5.663 1.00 0.00 C ATOM 840 OD1 ASN A 57 -1.792 14.555 -6.374 1.00 0.00 O ATOM 841 ND2 ASN A 57 -3.912 13.900 -6.131 1.00 0.00 N ATOM 0 H ASN A 57 -0.470 12.726 -3.983 1.00 0.00 H new ATOM 0 HA ASN A 57 -2.227 14.139 -2.268 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -3.773 15.048 -3.857 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -2.212 15.803 -4.110 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -3.967 13.592 -7.102 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -4.722 13.804 -5.519 1.00 0.00 H new ATOM 848 N GLY A 58 -3.987 12.262 -3.092 1.00 0.00 N ATOM 849 CA GLY A 58 -4.736 11.026 -3.267 1.00 0.00 C ATOM 850 C GLY A 58 -5.403 10.638 -1.948 1.00 0.00 C ATOM 851 O GLY A 58 -5.497 11.471 -1.043 1.00 0.00 O ATOM 0 H GLY A 58 -4.507 12.985 -2.594 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -5.490 11.153 -4.044 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -4.070 10.229 -3.597 1.00 0.00 H new ATOM 905 N CYS A 62 -6.899 9.367 5.636 1.00 0.00 N ATOM 906 CA CYS A 62 -7.216 8.231 6.492 1.00 0.00 C ATOM 907 C CYS A 62 -8.382 7.379 5.977 1.00 0.00 C ATOM 908 O CYS A 62 -8.177 6.229 5.587 1.00 0.00 O ATOM 909 CB CYS A 62 -7.334 8.664 7.936 1.00 0.00 C ATOM 910 SG CYS A 62 -7.506 7.246 9.066 1.00 0.00 S ATOM 0 HA CYS A 62 -6.374 7.540 6.449 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.453 9.243 8.213 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -8.196 9.322 8.047 1.00 0.00 H new ATOM 0 HG CYS A 62 -7.601 7.675 10.289 1.00 0.00 H new ATOM 915 N GLY A 63 -9.578 7.963 5.885 1.00 0.00 N ATOM 916 CA GLY A 63 -10.648 7.439 5.053 1.00 0.00 C ATOM 917 C GLY A 63 -10.173 7.466 3.600 1.00 0.00 C ATOM 918 O GLY A 63 -10.147 8.528 2.976 1.00 0.00 O ATOM 0 H GLY A 63 -9.826 8.814 6.389 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.900 6.422 5.353 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.550 8.039 5.170 1.00 0.00 H new ATOM 922 N GLY A 64 -9.742 6.315 3.083 1.00 0.00 N ATOM 923 CA GLY A 64 -9.120 6.219 1.776 1.00 0.00 C ATOM 924 C GLY A 64 -8.814 4.764 1.431 1.00 0.00 C ATOM 925 O GLY A 64 -9.389 4.213 0.497 1.00 0.00 O ATOM 0 H GLY A 64 -9.818 5.421 3.568 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.780 6.646 1.021 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -8.200 6.803 1.762 1.00 0.00 H new ATOM 929 N CYS A 65 -7.900 4.146 2.184 1.00 0.00 N ATOM 930 CA CYS A 65 -7.550 2.740 2.007 1.00 0.00 C ATOM 931 C CYS A 65 -8.665 1.880 2.589 1.00 0.00 C ATOM 932 O CYS A 65 -9.227 1.026 1.906 1.00 0.00 O ATOM 933 CB CYS A 65 -6.232 2.444 2.677 1.00 0.00 C ATOM 934 SG CYS A 65 -4.899 3.148 1.682 1.00 0.00 S ATOM 0 H CYS A 65 -7.384 4.609 2.932 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.441 2.513 0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.216 2.867 3.681 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.096 1.368 2.782 1.00 0.00 H new ATOM 0 HG CYS A 65 -3.756 2.901 2.251 1.00 0.00 H new ATOM 939 N HIS A 66 -8.972 2.126 3.863 1.00 0.00 N ATOM 940 CA HIS A 66 -10.079 1.498 4.561 1.00 0.00 C ATOM 941 C HIS A 66 -11.381 2.217 4.206 1.00 0.00 C ATOM 942 O HIS A 66 -11.367 3.410 3.891 1.00 0.00 O ATOM 943 CB HIS A 66 -9.824 1.542 6.069 1.00 0.00 C ATOM 944 CG HIS A 66 -8.508 0.924 6.463 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.253 -0.420 6.595 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.374 1.604 6.814 1.00 0.00 C ATOM 947 CE1 HIS A 66 -6.991 -0.541 7.048 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.410 0.667 7.203 1.00 0.00 N ATOM 0 H HIS A 66 -8.446 2.779 4.443 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.166 0.455 4.256 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.847 2.579 6.405 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.632 1.022 6.584 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.898 -1.182 6.389 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.245 2.676 6.794 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.507 -1.483 7.260 1.00 0.00 H new ATOM 956 N ILE A 67 -12.493 1.483 4.276 1.00 0.00 N ATOM 957 CA ILE A 67 -13.842 1.935 3.978 1.00 0.00 C ATOM 958 C ILE A 67 -14.626 1.973 5.296 1.00 0.00 C ATOM 959 O ILE A 67 -14.193 1.393 6.289 1.00 0.00 O ATOM 960 CB ILE A 67 -14.451 0.976 2.932 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.563 0.839 1.676 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.875 1.370 2.514 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.352 2.151 0.910 1.00 0.00 C ATOM 0 H ILE A 67 -12.469 0.503 4.559 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.867 2.937 3.551 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.502 0.009 3.432 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -12.591 0.444 1.973 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -14.013 0.107 1.005 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -16.248 0.658 1.778 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.526 1.363 3.388 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.863 2.369 2.079 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -12.718 1.968 0.043 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -14.316 2.538 0.580 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -12.872 2.880 1.563 1.00 0.00 H new ATOM 975 N LYS A 68 -15.747 2.695 5.319 1.00 0.00 N ATOM 976 CA LYS A 68 -16.645 2.744 6.465 1.00 0.00 C ATOM 977 C LYS A 68 -17.333 1.389 6.646 1.00 0.00 C ATOM 978 O LYS A 68 -17.661 0.772 5.610 1.00 0.00 O ATOM 979 CB LYS A 68 -17.681 3.860 6.256 1.00 0.00 C ATOM 980 CG LYS A 68 -18.627 3.990 7.458 1.00 0.00 C ATOM 981 CD LYS A 68 -19.713 5.036 7.187 1.00 0.00 C ATOM 982 CE LYS A 68 -20.691 5.089 8.369 1.00 0.00 C ATOM 983 NZ LYS A 68 -21.829 5.997 8.111 1.00 0.00 N ATOM 984 OXT LYS A 68 -17.578 1.031 7.819 1.00 0.00 O ATOM 0 H LYS A 68 -16.057 3.267 4.533 1.00 0.00 H new ATOM 0 HA LYS A 68 -16.075 2.961 7.369 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -17.167 4.807 6.093 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -18.262 3.654 5.357 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -19.089 3.026 7.668 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -18.059 4.271 8.345 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -19.258 6.015 7.035 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -20.249 4.788 6.271 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -21.067 4.086 8.573 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -20.161 5.418 9.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -22.463 6.002 8.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -21.474 6.960 7.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -22.352 5.669 7.274 1.00 0.00 H new