USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=22 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 8 ASN : amide:sc= -1.42 K(o=-2.7,f=-16!) USER MOD Set 1.2: A 45 HIS : no HE2:sc= -0.0522 K(o=-2.7,f=-3.2) USER MOD Set 1.3: A 66 HIS : no HD1:sc= -1.18 K(o=-2.7,f=-6.2!) USER MOD Set 2.1: A 20 HIS : no HE2:sc= 0.803 K(o=0.8,f=-2.5!) USER MOD Set 2.2: A 53 HIS : no HD1:sc= 0 X(o=0.8,f=0.8) USER MOD Set 3.1: A 17 HIS : no HD1:sc= -0.0589 X(o=-1.4,f=-1.5) USER MOD Set 3.2: A 30 HIS : no HE2:sc= -1.34 K(o=-1.4,f=-2.3) USER MOD Single : A 5 THR OG1 : rot 110:sc= -0.0343 USER MOD Single : A 6 TYR OH : rot 82:sc= 1.83 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= -0.165 X(o=-0.16,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -163:sc= 1.3 (180deg=1.05) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= -0.111 USER MOD Single : A 33 THR OG1 : rot -73:sc= 0.646 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 170:sc= -0.0146 (180deg=-0.14) 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+ 179:sc= 1.07 (180deg=0.911) USER MOD Single : A 49 CYS SG : rot 180:sc= -0.339 USER MOD Single : A 50 LYS NZ :NH3+ 169:sc= 2.29 (180deg=2.1) USER MOD Single : A 51 THR OG1 : rot -151:sc= 2.04 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -48:sc= 0.707 USER MOD Single : A 56 ASN : amide:sc= 0.87 K(o=0.87,f=0) USER MOD Single : A 57 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 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= -0.0428 USER MOD Single : A 68 LYS NZ :NH3+ 179:sc= 1.3 (180deg=1.28) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 8.227 3.167 -9.047 1.00 0.00 N ATOM 14 CA ASP A 2 8.299 1.946 -9.835 1.00 0.00 C ATOM 15 C ASP A 2 7.834 0.733 -9.020 1.00 0.00 C ATOM 16 O ASP A 2 6.720 0.254 -9.217 1.00 0.00 O ATOM 17 CB ASP A 2 9.722 1.785 -10.388 1.00 0.00 C ATOM 18 CG ASP A 2 10.832 2.072 -9.378 1.00 0.00 C ATOM 19 OD1 ASP A 2 10.489 2.181 -8.176 1.00 0.00 O ATOM 20 OD2 ASP A 2 11.983 2.222 -9.833 1.00 0.00 O ATOM 0 HA ASP A 2 7.616 2.013 -10.682 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.841 0.767 -10.759 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.844 2.452 -11.242 1.00 0.00 H new ATOM 25 N VAL A 3 8.654 0.242 -8.095 1.00 0.00 N ATOM 26 CA VAL A 3 8.338 -0.882 -7.226 1.00 0.00 C ATOM 27 C VAL A 3 9.279 -0.815 -6.028 1.00 0.00 C ATOM 28 O VAL A 3 10.485 -0.663 -6.200 1.00 0.00 O ATOM 29 CB VAL A 3 8.395 -2.226 -7.980 1.00 0.00 C ATOM 30 CG1 VAL A 3 9.741 -2.495 -8.665 1.00 0.00 C ATOM 31 CG2 VAL A 3 8.049 -3.389 -7.039 1.00 0.00 C ATOM 0 H VAL A 3 9.583 0.628 -7.926 1.00 0.00 H new ATOM 0 HA VAL A 3 7.309 -0.817 -6.871 1.00 0.00 H new ATOM 0 HB VAL A 3 7.651 -2.152 -8.773 1.00 0.00 H new ATOM 0 HG11 VAL A 3 9.704 -3.458 -9.174 1.00 0.00 H new ATOM 0 HG12 VAL A 3 9.943 -1.708 -9.391 1.00 0.00 H new ATOM 0 HG13 VAL A 3 10.533 -2.510 -7.917 1.00 0.00 H new ATOM 0 HG21 VAL A 3 8.095 -4.329 -7.590 1.00 0.00 H new ATOM 0 HG22 VAL A 3 8.763 -3.416 -6.216 1.00 0.00 H new ATOM 0 HG23 VAL A 3 7.043 -3.249 -6.643 1.00 0.00 H new ATOM 41 N VAL A 4 8.730 -0.898 -4.815 1.00 0.00 N ATOM 42 CA VAL A 4 9.515 -0.992 -3.595 1.00 0.00 C ATOM 43 C VAL A 4 8.930 -2.130 -2.782 1.00 0.00 C ATOM 44 O VAL A 4 7.816 -2.597 -3.041 1.00 0.00 O ATOM 45 CB VAL A 4 9.514 0.343 -2.825 1.00 0.00 C ATOM 46 CG1 VAL A 4 10.202 0.270 -1.446 1.00 0.00 C ATOM 47 CG2 VAL A 4 10.255 1.411 -3.622 1.00 0.00 C ATOM 0 H VAL A 4 7.722 -0.901 -4.656 1.00 0.00 H new ATOM 0 HA VAL A 4 10.562 -1.196 -3.817 1.00 0.00 H new ATOM 0 HB VAL A 4 8.461 0.584 -2.680 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.160 1.248 -0.966 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.690 -0.462 -0.822 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.243 -0.027 -1.574 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.247 2.349 -3.068 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.285 1.094 -3.785 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.763 1.554 -4.584 1.00 0.00 H new ATOM 57 N THR A 5 9.699 -2.568 -1.791 1.00 0.00 N ATOM 58 CA THR A 5 9.198 -3.376 -0.723 1.00 0.00 C ATOM 59 C THR A 5 9.640 -2.821 0.623 1.00 0.00 C ATOM 60 O THR A 5 10.788 -2.417 0.792 1.00 0.00 O ATOM 61 CB THR A 5 9.672 -4.825 -0.929 1.00 0.00 C ATOM 62 OG1 THR A 5 9.607 -5.534 0.286 1.00 0.00 O ATOM 63 CG2 THR A 5 11.116 -4.934 -1.440 1.00 0.00 C ATOM 0 H THR A 5 10.695 -2.361 -1.720 1.00 0.00 H new ATOM 0 HA THR A 5 8.108 -3.362 -0.727 1.00 0.00 H new ATOM 0 HB THR A 5 9.006 -5.243 -1.684 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.886 -6.196 0.240 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.381 -5.984 -1.562 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.202 -4.425 -2.400 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.792 -4.470 -0.722 1.00 0.00 H new ATOM 71 N TYR A 6 8.727 -2.879 1.590 1.00 0.00 N ATOM 72 CA TYR A 6 9.085 -2.837 3.000 1.00 0.00 C ATOM 73 C TYR A 6 9.602 -4.229 3.382 1.00 0.00 C ATOM 74 O TYR A 6 8.820 -5.163 3.588 1.00 0.00 O ATOM 75 CB TYR A 6 7.902 -2.405 3.874 1.00 0.00 C ATOM 76 CG TYR A 6 6.996 -1.360 3.253 1.00 0.00 C ATOM 77 CD1 TYR A 6 7.371 -0.006 3.180 1.00 0.00 C ATOM 78 CD2 TYR A 6 5.798 -1.779 2.660 1.00 0.00 C ATOM 79 CE1 TYR A 6 6.540 0.910 2.511 1.00 0.00 C ATOM 80 CE2 TYR A 6 4.957 -0.866 2.016 1.00 0.00 C ATOM 81 CZ TYR A 6 5.319 0.485 1.959 1.00 0.00 C ATOM 82 OH TYR A 6 4.600 1.308 1.151 1.00 0.00 O ATOM 0 H TYR A 6 7.725 -2.956 1.417 1.00 0.00 H new ATOM 0 HA TYR A 6 9.861 -2.090 3.170 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.306 -3.285 4.113 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.288 -2.016 4.816 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.292 0.328 3.635 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.520 -2.822 2.701 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.841 1.943 2.421 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.034 -1.201 1.566 1.00 0.00 H new ATOM 0 HH TYR A 6 4.960 1.269 0.240 1.00 0.00 H new ATOM 92 N GLU A 7 10.926 -4.397 3.420 1.00 0.00 N ATOM 93 CA GLU A 7 11.538 -5.675 3.750 1.00 0.00 C ATOM 94 C GLU A 7 11.458 -5.947 5.254 1.00 0.00 C ATOM 95 O GLU A 7 12.408 -5.766 6.012 1.00 0.00 O ATOM 96 CB GLU A 7 12.961 -5.752 3.240 1.00 0.00 C ATOM 97 CG GLU A 7 13.054 -5.502 1.727 1.00 0.00 C ATOM 98 CD GLU A 7 14.479 -5.652 1.208 1.00 0.00 C ATOM 99 OE1 GLU A 7 15.239 -6.425 1.831 1.00 0.00 O ATOM 100 OE2 GLU A 7 14.776 -4.991 0.191 1.00 0.00 O ATOM 0 H GLU A 7 11.595 -3.653 3.223 1.00 0.00 H new ATOM 0 HA GLU A 7 10.974 -6.459 3.245 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.573 -5.018 3.765 1.00 0.00 H new ATOM 0 HB3 GLU A 7 13.374 -6.734 3.469 1.00 0.00 H new ATOM 0 HG2 GLU A 7 12.402 -6.202 1.204 1.00 0.00 H new ATOM 0 HG3 GLU A 7 12.691 -4.499 1.503 1.00 0.00 H new ATOM 107 N ASN A 8 10.277 -6.392 5.648 1.00 0.00 N ATOM 108 CA ASN A 8 9.884 -6.763 6.999 1.00 0.00 C ATOM 109 C ASN A 8 10.376 -8.172 7.332 1.00 0.00 C ATOM 110 O ASN A 8 11.042 -8.802 6.507 1.00 0.00 O ATOM 111 CB ASN A 8 8.361 -6.666 7.087 1.00 0.00 C ATOM 112 CG ASN A 8 7.676 -7.622 6.118 1.00 0.00 C ATOM 113 OD1 ASN A 8 8.025 -8.789 6.026 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.744 -7.154 5.307 1.00 0.00 N ATOM 0 H ASN A 8 9.512 -6.513 4.985 1.00 0.00 H new ATOM 0 HA ASN A 8 10.335 -6.090 7.728 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.041 -6.889 8.105 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.049 -5.644 6.871 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.321 -7.766 4.610 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.448 -6.181 5.378 1.00 0.00 H new ATOM 121 N LYS A 9 10.016 -8.689 8.513 1.00 0.00 N ATOM 122 CA LYS A 9 10.408 -10.021 8.935 1.00 0.00 C ATOM 123 C LYS A 9 9.360 -11.049 8.501 1.00 0.00 C ATOM 124 O LYS A 9 9.701 -12.221 8.338 1.00 0.00 O ATOM 125 CB LYS A 9 10.632 -10.050 10.457 1.00 0.00 C ATOM 126 CG LYS A 9 11.653 -11.122 10.879 1.00 0.00 C ATOM 127 CD LYS A 9 11.157 -12.033 12.011 1.00 0.00 C ATOM 128 CE LYS A 9 10.129 -13.051 11.491 1.00 0.00 C ATOM 129 NZ LYS A 9 9.805 -14.078 12.504 1.00 0.00 N ATOM 0 H LYS A 9 9.446 -8.189 9.195 1.00 0.00 H new ATOM 0 HA LYS A 9 11.349 -10.286 8.453 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.978 -9.071 10.789 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.683 -10.239 10.958 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.902 -11.735 10.013 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.573 -10.631 11.196 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.002 -12.559 12.455 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.708 -11.428 12.799 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.218 -12.529 11.200 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.519 -13.535 10.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.109 -14.744 12.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.670 -14.594 12.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.408 -13.619 13.349 1.00 0.00 H new ATOM 143 N LYS A 10 8.090 -10.639 8.353 1.00 0.00 N ATOM 144 CA LYS A 10 7.024 -11.502 7.835 1.00 0.00 C ATOM 145 C LYS A 10 7.495 -12.176 6.541 1.00 0.00 C ATOM 146 O LYS A 10 7.761 -13.378 6.526 1.00 0.00 O ATOM 147 CB LYS A 10 5.700 -10.747 7.592 1.00 0.00 C ATOM 148 CG LYS A 10 5.108 -9.902 8.730 1.00 0.00 C ATOM 149 CD LYS A 10 4.676 -10.675 9.985 1.00 0.00 C ATOM 150 CE LYS A 10 5.834 -11.250 10.819 1.00 0.00 C ATOM 151 NZ LYS A 10 5.856 -10.754 12.206 1.00 0.00 N ATOM 0 H LYS A 10 7.776 -9.698 8.590 1.00 0.00 H new ATOM 0 HA LYS A 10 6.816 -12.253 8.597 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.848 -10.089 6.736 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.949 -11.483 7.303 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.845 -9.155 9.023 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.243 -9.362 8.344 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.085 -10.012 10.617 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.023 -11.494 9.683 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.759 -12.337 10.831 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.779 -11.001 10.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.658 -11.178 12.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.957 -9.719 12.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.969 -11.014 12.682 1.00 0.00 H new ATOM 165 N GLY A 11 7.630 -11.403 5.464 1.00 0.00 N ATOM 166 CA GLY A 11 8.244 -11.888 4.232 1.00 0.00 C ATOM 167 C GLY A 11 8.284 -10.841 3.123 1.00 0.00 C ATOM 168 O GLY A 11 8.051 -11.181 1.970 1.00 0.00 O ATOM 0 H GLY A 11 7.320 -10.432 5.422 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.260 -12.218 4.447 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.693 -12.760 3.879 1.00 0.00 H new ATOM 172 N ASN A 12 8.614 -9.594 3.476 1.00 0.00 N ATOM 173 CA ASN A 12 8.840 -8.475 2.563 1.00 0.00 C ATOM 174 C ASN A 12 7.531 -8.075 1.866 1.00 0.00 C ATOM 175 O ASN A 12 7.020 -8.796 1.012 1.00 0.00 O ATOM 176 CB ASN A 12 9.942 -8.780 1.538 1.00 0.00 C ATOM 177 CG ASN A 12 11.211 -9.431 2.095 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.883 -10.172 1.384 1.00 0.00 O ATOM 179 ND2 ASN A 12 11.567 -9.198 3.359 1.00 0.00 N ATOM 0 H ASN A 12 8.736 -9.328 4.453 1.00 0.00 H new ATOM 0 HA ASN A 12 9.187 -7.631 3.159 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.527 -9.435 0.771 1.00 0.00 H new ATOM 0 HB3 ASN A 12 10.221 -7.849 1.045 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.404 -9.637 3.742 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.002 -8.581 3.942 1.00 0.00 H new ATOM 186 N VAL A 13 6.951 -6.934 2.240 1.00 0.00 N ATOM 187 CA VAL A 13 5.732 -6.462 1.585 1.00 0.00 C ATOM 188 C VAL A 13 6.123 -5.793 0.277 1.00 0.00 C ATOM 189 O VAL A 13 6.614 -4.666 0.288 1.00 0.00 O ATOM 190 CB VAL A 13 4.920 -5.519 2.489 1.00 0.00 C ATOM 191 CG1 VAL A 13 3.917 -4.661 1.699 1.00 0.00 C ATOM 192 CG2 VAL A 13 4.097 -6.335 3.480 1.00 0.00 C ATOM 0 H VAL A 13 7.300 -6.327 2.982 1.00 0.00 H new ATOM 0 HA VAL A 13 5.078 -7.310 1.381 1.00 0.00 H new ATOM 0 HB VAL A 13 5.646 -4.873 2.983 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.371 -4.014 2.386 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.454 -4.049 0.974 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.215 -5.311 1.177 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.524 -5.662 4.118 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.415 -6.988 2.936 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.763 -6.939 4.096 1.00 0.00 H new ATOM 202 N THR A 14 5.859 -6.476 -0.837 1.00 0.00 N ATOM 203 CA THR A 14 5.915 -5.879 -2.159 1.00 0.00 C ATOM 204 C THR A 14 4.804 -4.836 -2.268 1.00 0.00 C ATOM 205 O THR A 14 3.670 -5.091 -1.861 1.00 0.00 O ATOM 206 CB THR A 14 5.831 -6.971 -3.245 1.00 0.00 C ATOM 207 OG1 THR A 14 6.000 -6.409 -4.533 1.00 0.00 O ATOM 208 CG2 THR A 14 4.542 -7.804 -3.220 1.00 0.00 C ATOM 0 H THR A 14 5.600 -7.463 -0.841 1.00 0.00 H new ATOM 0 HA THR A 14 6.867 -5.372 -2.316 1.00 0.00 H new ATOM 0 HB THR A 14 6.645 -7.658 -3.013 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.945 -7.117 -5.209 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.572 -8.545 -4.018 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.454 -8.310 -2.258 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.683 -7.149 -3.366 1.00 0.00 H new ATOM 216 N PHE A 15 5.119 -3.659 -2.812 1.00 0.00 N ATOM 217 CA PHE A 15 4.107 -2.738 -3.290 1.00 0.00 C ATOM 218 C PHE A 15 4.530 -2.212 -4.655 1.00 0.00 C ATOM 219 O PHE A 15 5.481 -1.438 -4.793 1.00 0.00 O ATOM 220 CB PHE A 15 3.784 -1.638 -2.272 1.00 0.00 C ATOM 221 CG PHE A 15 4.907 -0.695 -1.908 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.920 -1.137 -1.042 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.870 0.651 -2.322 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.871 -0.229 -0.558 1.00 0.00 C ATOM 225 CE2 PHE A 15 5.805 1.567 -1.813 1.00 0.00 C ATOM 226 CZ PHE A 15 6.775 1.131 -0.892 1.00 0.00 C ATOM 0 H PHE A 15 6.076 -3.327 -2.929 1.00 0.00 H new ATOM 0 HA PHE A 15 3.161 -3.266 -3.410 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.957 -1.046 -2.663 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.431 -2.115 -1.358 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.966 -2.176 -0.749 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.123 0.978 -3.030 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.677 -0.575 0.072 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.780 2.600 -2.127 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.448 1.845 -0.441 1.00 0.00 H new ATOM 236 N ASP A 16 3.805 -2.670 -5.673 1.00 0.00 N ATOM 237 CA ASP A 16 3.882 -2.230 -7.047 1.00 0.00 C ATOM 238 C ASP A 16 3.479 -0.755 -7.104 1.00 0.00 C ATOM 239 O ASP A 16 2.336 -0.387 -7.392 1.00 0.00 O ATOM 240 CB ASP A 16 3.005 -3.148 -7.905 1.00 0.00 C ATOM 241 CG ASP A 16 3.387 -4.613 -7.726 1.00 0.00 C ATOM 242 OD1 ASP A 16 3.220 -5.095 -6.580 1.00 0.00 O ATOM 243 OD2 ASP A 16 3.855 -5.204 -8.721 1.00 0.00 O ATOM 0 H ASP A 16 3.108 -3.403 -5.543 1.00 0.00 H new ATOM 0 HA ASP A 16 4.893 -2.299 -7.449 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.958 -3.008 -7.636 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.104 -2.871 -8.954 1.00 0.00 H new ATOM 248 N HIS A 17 4.461 0.073 -6.758 1.00 0.00 N ATOM 249 CA HIS A 17 4.418 1.518 -6.699 1.00 0.00 C ATOM 250 C HIS A 17 3.744 2.064 -7.957 1.00 0.00 C ATOM 251 O HIS A 17 2.732 2.764 -7.907 1.00 0.00 O ATOM 252 CB HIS A 17 5.876 2.017 -6.587 1.00 0.00 C ATOM 253 CG HIS A 17 6.094 3.094 -5.573 1.00 0.00 C ATOM 254 ND1 HIS A 17 7.273 3.388 -4.927 1.00 0.00 N ATOM 255 CD2 HIS A 17 5.240 4.135 -5.377 1.00 0.00 C ATOM 256 CE1 HIS A 17 7.122 4.598 -4.357 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.908 5.103 -4.631 1.00 0.00 N ATOM 0 H HIS A 17 5.378 -0.286 -6.492 1.00 0.00 H new ATOM 0 HA HIS A 17 3.841 1.863 -5.841 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.517 1.170 -6.341 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.195 2.385 -7.562 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.224 4.199 -5.736 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.874 5.094 -3.761 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.547 6.014 -4.349 1.00 0.00 H new ATOM 265 N LYS A 18 4.341 1.729 -9.097 1.00 0.00 N ATOM 266 CA LYS A 18 3.948 2.212 -10.399 1.00 0.00 C ATOM 267 C LYS A 18 2.570 1.696 -10.760 1.00 0.00 C ATOM 268 O LYS A 18 1.717 2.469 -11.156 1.00 0.00 O ATOM 269 CB LYS A 18 5.011 1.803 -11.410 1.00 0.00 C ATOM 270 CG LYS A 18 4.588 2.023 -12.848 1.00 0.00 C ATOM 271 CD LYS A 18 5.844 1.947 -13.718 1.00 0.00 C ATOM 272 CE LYS A 18 5.450 2.092 -15.194 1.00 0.00 C ATOM 273 NZ LYS A 18 6.620 2.005 -16.092 1.00 0.00 N ATOM 0 H LYS A 18 5.137 1.092 -9.131 1.00 0.00 H new ATOM 0 HA LYS A 18 3.878 3.300 -10.399 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.923 2.368 -11.216 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.252 0.750 -11.267 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.864 1.267 -13.154 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.103 2.993 -12.960 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.543 2.735 -13.437 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.354 0.997 -13.558 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.734 1.313 -15.456 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.949 3.049 -15.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.309 2.108 -17.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.293 2.764 -15.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.084 1.082 -15.970 1.00 0.00 H new ATOM 287 N ALA A 19 2.337 0.397 -10.623 1.00 0.00 N ATOM 288 CA ALA A 19 1.012 -0.180 -10.816 1.00 0.00 C ATOM 289 C ALA A 19 -0.077 0.643 -10.118 1.00 0.00 C ATOM 290 O ALA A 19 -1.040 1.076 -10.747 1.00 0.00 O ATOM 291 CB ALA A 19 0.987 -1.589 -10.255 1.00 0.00 C ATOM 0 H ALA A 19 3.056 -0.283 -10.376 1.00 0.00 H new ATOM 0 HA ALA A 19 0.808 -0.184 -11.887 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.004 -2.021 -10.399 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.728 -2.200 -10.772 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.219 -1.561 -9.190 1.00 0.00 H new ATOM 297 N HIS A 20 0.064 0.881 -8.813 1.00 0.00 N ATOM 298 CA HIS A 20 -0.905 1.728 -8.131 1.00 0.00 C ATOM 299 C HIS A 20 -0.908 3.113 -8.795 1.00 0.00 C ATOM 300 O HIS A 20 -1.958 3.710 -9.034 1.00 0.00 O ATOM 301 CB HIS A 20 -0.602 1.788 -6.628 1.00 0.00 C ATOM 302 CG HIS A 20 -0.898 0.508 -5.884 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.101 -0.612 -5.858 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.958 0.282 -5.040 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.680 -1.487 -5.013 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.815 -0.994 -4.481 1.00 0.00 N ATOM 0 H HIS A 20 0.813 0.512 -8.227 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.907 1.310 -8.223 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.450 2.040 -6.491 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.184 2.596 -6.184 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.764 -0.754 -6.379 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.765 0.972 -4.841 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.282 -2.466 -4.789 1.00 0.00 H new ATOM 314 N ALA A 21 0.278 3.608 -9.151 1.00 0.00 N ATOM 315 CA ALA A 21 0.402 4.906 -9.811 1.00 0.00 C ATOM 316 C ALA A 21 -0.456 5.014 -11.077 1.00 0.00 C ATOM 317 O ALA A 21 -1.186 5.989 -11.206 1.00 0.00 O ATOM 318 CB ALA A 21 1.858 5.278 -10.099 1.00 0.00 C ATOM 0 H ALA A 21 1.165 3.130 -8.993 1.00 0.00 H new ATOM 0 HA ALA A 21 0.013 5.634 -9.099 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.895 6.251 -10.590 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.414 5.323 -9.163 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.304 4.526 -10.750 1.00 0.00 H new ATOM 324 N GLU A 22 -0.381 4.048 -12.001 1.00 0.00 N ATOM 325 CA GLU A 22 -1.166 4.054 -13.235 1.00 0.00 C ATOM 326 C GLU A 22 -2.639 3.836 -12.918 1.00 0.00 C ATOM 327 O GLU A 22 -3.481 4.576 -13.420 1.00 0.00 O ATOM 328 CB GLU A 22 -0.696 3.031 -14.298 1.00 0.00 C ATOM 329 CG GLU A 22 0.076 1.830 -13.755 1.00 0.00 C ATOM 330 CD GLU A 22 0.351 0.756 -14.794 1.00 0.00 C ATOM 331 OE1 GLU A 22 1.279 0.968 -15.603 1.00 0.00 O ATOM 332 OE2 GLU A 22 -0.346 -0.283 -14.719 1.00 0.00 O ATOM 0 H GLU A 22 0.231 3.237 -11.910 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.011 5.037 -13.680 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.570 2.666 -14.838 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.067 3.548 -15.022 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.024 2.176 -13.344 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.487 1.390 -12.932 1.00 0.00 H new ATOM 339 N LYS A 23 -2.957 2.800 -12.133 1.00 0.00 N ATOM 340 CA LYS A 23 -4.353 2.457 -11.902 1.00 0.00 C ATOM 341 C LYS A 23 -5.107 3.637 -11.288 1.00 0.00 C ATOM 342 O LYS A 23 -6.181 3.987 -11.774 1.00 0.00 O ATOM 343 CB LYS A 23 -4.513 1.172 -11.075 1.00 0.00 C ATOM 344 CG LYS A 23 -4.445 -0.098 -11.939 1.00 0.00 C ATOM 345 CD LYS A 23 -3.011 -0.559 -12.192 1.00 0.00 C ATOM 346 CE LYS A 23 -2.975 -1.868 -12.987 1.00 0.00 C ATOM 347 NZ LYS A 23 -1.605 -2.193 -13.426 1.00 0.00 N ATOM 0 H LYS A 23 -2.280 2.201 -11.660 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.802 2.245 -12.872 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.732 1.133 -10.316 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.467 1.199 -10.549 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.999 -0.898 -11.447 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.936 0.090 -12.894 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.470 0.214 -12.737 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.498 -0.696 -11.240 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.364 -2.680 -12.372 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.627 -1.786 -13.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.643 -2.903 -14.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.140 -1.332 -13.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.064 -2.574 -12.623 1.00 0.00 H new ATOM 361 N LEU A 24 -4.569 4.251 -10.231 1.00 0.00 N ATOM 362 CA LEU A 24 -5.221 5.388 -9.617 1.00 0.00 C ATOM 363 C LEU A 24 -4.894 6.702 -10.328 1.00 0.00 C ATOM 364 O LEU A 24 -5.800 7.471 -10.639 1.00 0.00 O ATOM 365 CB LEU A 24 -4.772 5.475 -8.168 1.00 0.00 C ATOM 366 CG LEU A 24 -5.129 4.272 -7.287 1.00 0.00 C ATOM 367 CD1 LEU A 24 -6.499 3.671 -7.557 1.00 0.00 C ATOM 368 CD2 LEU A 24 -4.095 3.149 -7.196 1.00 0.00 C ATOM 0 H LEU A 24 -3.690 3.975 -9.792 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.299 5.241 -9.689 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.690 5.607 -8.150 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.210 6.369 -7.724 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.140 4.758 -6.311 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.664 2.827 -6.888 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.267 4.425 -7.386 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.549 3.330 -8.591 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.470 2.361 -6.543 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.913 2.741 -8.190 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.164 3.544 -6.790 1.00 0.00 H new ATOM 380 N GLY A 25 -3.603 6.978 -10.544 1.00 0.00 N ATOM 381 CA GLY A 25 -3.129 8.307 -10.912 1.00 0.00 C ATOM 382 C GLY A 25 -2.462 9.039 -9.742 1.00 0.00 C ATOM 383 O GLY A 25 -2.578 10.259 -9.642 1.00 0.00 O ATOM 0 H GLY A 25 -2.861 6.282 -10.467 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.419 8.221 -11.734 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.968 8.900 -11.276 1.00 0.00 H new ATOM 387 N CYS A 26 -1.695 8.322 -8.904 1.00 0.00 N ATOM 388 CA CYS A 26 -0.759 8.873 -7.906 1.00 0.00 C ATOM 389 C CYS A 26 -1.445 9.413 -6.636 1.00 0.00 C ATOM 390 O CYS A 26 -1.055 9.066 -5.512 1.00 0.00 O ATOM 391 CB CYS A 26 0.135 9.923 -8.538 1.00 0.00 C ATOM 392 SG CYS A 26 1.799 9.917 -7.820 1.00 0.00 S ATOM 0 H CYS A 26 -1.710 7.302 -8.902 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.146 8.037 -7.570 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.202 9.744 -9.611 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.313 10.908 -8.407 1.00 0.00 H new ATOM 0 HG CYS A 26 2.523 10.830 -8.396 1.00 0.00 H new ATOM 397 N ASP A 27 -2.470 10.245 -6.846 1.00 0.00 N ATOM 398 CA ASP A 27 -3.390 10.831 -5.880 1.00 0.00 C ATOM 399 C ASP A 27 -3.678 9.868 -4.737 1.00 0.00 C ATOM 400 O ASP A 27 -3.614 10.247 -3.570 1.00 0.00 O ATOM 401 CB ASP A 27 -4.692 11.218 -6.606 1.00 0.00 C ATOM 402 CG ASP A 27 -5.466 10.042 -7.213 1.00 0.00 C ATOM 403 OD1 ASP A 27 -4.806 9.045 -7.597 1.00 0.00 O ATOM 404 OD2 ASP A 27 -6.707 10.147 -7.260 1.00 0.00 O ATOM 0 H ASP A 27 -2.694 10.552 -7.793 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.933 11.720 -5.445 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.342 11.738 -5.903 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.452 11.925 -7.400 1.00 0.00 H new ATOM 409 N ALA A 28 -3.933 8.615 -5.118 1.00 0.00 N ATOM 410 CA ALA A 28 -4.070 7.422 -4.303 1.00 0.00 C ATOM 411 C ALA A 28 -3.417 7.558 -2.936 1.00 0.00 C ATOM 412 O ALA A 28 -4.028 7.289 -1.904 1.00 0.00 O ATOM 413 CB ALA A 28 -3.377 6.277 -5.039 1.00 0.00 C ATOM 0 H ALA A 28 -4.060 8.397 -6.106 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.134 7.246 -4.145 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.462 5.363 -4.452 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.850 6.130 -6.010 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.324 6.520 -5.181 1.00 0.00 H new ATOM 419 N CYS A 29 -2.133 7.910 -2.986 1.00 0.00 N ATOM 420 CA CYS A 29 -1.248 7.971 -1.841 1.00 0.00 C ATOM 421 C CYS A 29 -0.559 9.339 -1.765 1.00 0.00 C ATOM 422 O CYS A 29 -0.277 9.820 -0.669 1.00 0.00 O ATOM 423 CB CYS A 29 -0.250 6.845 -1.940 1.00 0.00 C ATOM 424 SG CYS A 29 -1.027 5.249 -2.375 1.00 0.00 S ATOM 0 H CYS A 29 -1.672 8.168 -3.858 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.819 7.853 -0.920 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.500 7.095 -2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.272 6.743 -0.988 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.114 4.327 -2.445 1.00 0.00 H new ATOM 429 N HIS A 30 -0.261 9.972 -2.909 1.00 0.00 N ATOM 430 CA HIS A 30 0.479 11.221 -2.972 1.00 0.00 C ATOM 431 C HIS A 30 -0.418 12.315 -3.542 1.00 0.00 C ATOM 432 O HIS A 30 -0.305 12.647 -4.719 1.00 0.00 O ATOM 433 CB HIS A 30 1.712 11.030 -3.852 1.00 0.00 C ATOM 434 CG HIS A 30 2.671 9.994 -3.347 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.482 10.084 -2.246 1.00 0.00 N ATOM 436 CD2 HIS A 30 3.074 8.908 -4.049 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.368 9.063 -2.302 1.00 0.00 C ATOM 438 NE2 HIS A 30 4.156 8.322 -3.398 1.00 0.00 N ATOM 0 H HIS A 30 -0.536 9.618 -3.825 1.00 0.00 H new ATOM 0 HA HIS A 30 0.798 11.516 -1.972 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.389 10.752 -4.855 1.00 0.00 H new ATOM 0 HB3 HIS A 30 2.235 11.983 -3.938 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.427 10.794 -1.515 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.628 8.554 -4.966 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.137 8.872 -1.568 1.00 0.00 H new ATOM 446 N GLU A 31 -1.266 12.880 -2.684 1.00 0.00 N ATOM 447 CA GLU A 31 -2.269 13.888 -3.025 1.00 0.00 C ATOM 448 C GLU A 31 -1.680 15.037 -3.848 1.00 0.00 C ATOM 449 O GLU A 31 -1.852 15.129 -5.061 1.00 0.00 O ATOM 450 CB GLU A 31 -2.875 14.431 -1.717 1.00 0.00 C ATOM 451 CG GLU A 31 -3.830 13.413 -1.095 1.00 0.00 C ATOM 452 CD GLU A 31 -5.288 13.692 -1.451 1.00 0.00 C ATOM 453 OE1 GLU A 31 -5.522 14.146 -2.590 1.00 0.00 O ATOM 454 OE2 GLU A 31 -6.135 13.485 -0.555 1.00 0.00 O ATOM 0 H GLU A 31 -1.274 12.639 -1.693 1.00 0.00 H new ATOM 0 HA GLU A 31 -3.036 13.420 -3.642 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.078 14.666 -1.012 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.408 15.361 -1.917 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.561 12.412 -1.433 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.714 13.425 -0.011 1.00 0.00 H new ATOM 461 N GLY A 32 -1.013 15.950 -3.146 1.00 0.00 N ATOM 462 CA GLY A 32 -0.480 17.177 -3.725 1.00 0.00 C ATOM 463 C GLY A 32 0.850 16.921 -4.428 1.00 0.00 C ATOM 464 O GLY A 32 1.102 17.431 -5.516 1.00 0.00 O ATOM 0 H GLY A 32 -0.826 15.856 -2.148 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.197 17.589 -4.435 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.343 17.923 -2.942 1.00 0.00 H new ATOM 468 N THR A 33 1.724 16.153 -3.775 1.00 0.00 N ATOM 469 CA THR A 33 3.042 15.793 -4.265 1.00 0.00 C ATOM 470 C THR A 33 3.507 14.614 -3.417 1.00 0.00 C ATOM 471 O THR A 33 3.093 14.506 -2.260 1.00 0.00 O ATOM 472 CB THR A 33 4.015 16.987 -4.146 1.00 0.00 C ATOM 473 OG1 THR A 33 5.348 16.611 -4.453 1.00 0.00 O ATOM 474 CG2 THR A 33 4.007 17.648 -2.762 1.00 0.00 C ATOM 0 H THR A 33 1.520 15.754 -2.859 1.00 0.00 H new ATOM 0 HA THR A 33 3.013 15.524 -5.321 1.00 0.00 H new ATOM 0 HB THR A 33 3.651 17.712 -4.874 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.711 16.069 -3.722 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.713 18.478 -2.751 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.006 18.020 -2.542 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.296 16.916 -2.008 1.00 0.00 H new ATOM 482 N PRO A 34 4.363 13.731 -3.945 1.00 0.00 N ATOM 483 CA PRO A 34 5.117 12.826 -3.109 1.00 0.00 C ATOM 484 C PRO A 34 6.158 13.598 -2.303 1.00 0.00 C ATOM 485 O PRO A 34 6.595 14.674 -2.714 1.00 0.00 O ATOM 486 CB PRO A 34 5.745 11.800 -4.045 1.00 0.00 C ATOM 487 CG PRO A 34 5.868 12.565 -5.352 1.00 0.00 C ATOM 488 CD PRO A 34 4.717 13.569 -5.342 1.00 0.00 C ATOM 0 HA PRO A 34 4.487 12.320 -2.377 1.00 0.00 H new ATOM 0 HB2 PRO A 34 6.715 11.462 -3.682 1.00 0.00 H new ATOM 0 HB3 PRO A 34 5.119 10.914 -4.152 1.00 0.00 H new ATOM 0 HG2 PRO A 34 6.831 13.071 -5.422 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.797 11.894 -6.208 1.00 0.00 H new ATOM 0 HD2 PRO A 34 5.019 14.518 -5.784 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.870 13.203 -5.922 1.00 0.00 H new ATOM 496 N ALA A 35 6.528 13.020 -1.157 1.00 0.00 N ATOM 497 CA ALA A 35 7.562 13.479 -0.238 1.00 0.00 C ATOM 498 C ALA A 35 7.728 12.402 0.843 1.00 0.00 C ATOM 499 O ALA A 35 7.734 12.709 2.032 1.00 0.00 O ATOM 500 CB ALA A 35 7.170 14.833 0.370 1.00 0.00 C ATOM 0 H ALA A 35 6.081 12.164 -0.829 1.00 0.00 H new ATOM 0 HA ALA A 35 8.509 13.628 -0.757 1.00 0.00 H new ATOM 0 HB1 ALA A 35 7.951 15.164 1.054 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.049 15.568 -0.426 1.00 0.00 H new ATOM 0 HB3 ALA A 35 6.231 14.730 0.914 1.00 0.00 H new ATOM 506 N LYS A 36 7.816 11.135 0.408 1.00 0.00 N ATOM 507 CA LYS A 36 7.631 9.937 1.219 1.00 0.00 C ATOM 508 C LYS A 36 6.238 9.849 1.853 1.00 0.00 C ATOM 509 O LYS A 36 5.524 10.843 1.967 1.00 0.00 O ATOM 510 CB LYS A 36 8.718 9.812 2.293 1.00 0.00 C ATOM 511 CG LYS A 36 10.114 9.732 1.659 1.00 0.00 C ATOM 512 CD LYS A 36 11.163 9.275 2.678 1.00 0.00 C ATOM 513 CE LYS A 36 11.022 7.767 2.934 1.00 0.00 C ATOM 514 NZ LYS A 36 11.910 6.952 2.083 1.00 0.00 N ATOM 0 H LYS A 36 8.028 10.916 -0.565 1.00 0.00 H new ATOM 0 HA LYS A 36 7.721 9.096 0.531 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.669 10.668 2.966 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.537 8.922 2.896 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.095 9.039 0.818 1.00 0.00 H new ATOM 0 HG3 LYS A 36 10.392 10.708 1.261 1.00 0.00 H new ATOM 0 HD2 LYS A 36 12.164 9.498 2.307 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.039 9.824 3.611 1.00 0.00 H new ATOM 0 HE2 LYS A 36 11.241 7.560 3.981 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.988 7.470 2.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.771 5.945 2.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.686 7.124 1.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 12.900 7.212 2.266 1.00 0.00 H new ATOM 528 N ILE A 37 5.847 8.634 2.255 1.00 0.00 N ATOM 529 CA ILE A 37 4.708 8.428 3.168 1.00 0.00 C ATOM 530 C ILE A 37 5.021 7.436 4.291 1.00 0.00 C ATOM 531 O ILE A 37 4.174 7.210 5.151 1.00 0.00 O ATOM 532 CB ILE A 37 3.427 7.984 2.431 1.00 0.00 C ATOM 533 CG1 ILE A 37 3.621 7.999 0.915 1.00 0.00 C ATOM 534 CG2 ILE A 37 2.241 8.852 2.874 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.391 7.510 0.161 1.00 0.00 C ATOM 0 H ILE A 37 6.304 7.771 1.962 1.00 0.00 H new ATOM 0 HA ILE A 37 4.527 9.406 3.614 1.00 0.00 H new ATOM 0 HB ILE A 37 3.206 6.951 2.701 1.00 0.00 H new ATOM 0 HG12 ILE A 37 3.860 9.013 0.593 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.474 7.372 0.656 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.340 8.533 2.349 1.00 0.00 H new ATOM 0 HG22 ILE A 37 2.093 8.744 3.948 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.447 9.896 2.639 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.585 7.542 -0.911 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.165 6.486 0.459 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.542 8.152 0.395 1.00 0.00 H new ATOM 547 N ALA A 38 6.204 6.818 4.261 1.00 0.00 N ATOM 548 CA ALA A 38 6.667 5.785 5.177 1.00 0.00 C ATOM 549 C ALA A 38 5.900 4.483 4.979 1.00 0.00 C ATOM 550 O ALA A 38 6.470 3.520 4.476 1.00 0.00 O ATOM 551 CB ALA A 38 6.629 6.257 6.633 1.00 0.00 C ATOM 0 H ALA A 38 6.903 7.042 3.552 1.00 0.00 H new ATOM 0 HA ALA A 38 7.712 5.583 4.940 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.982 5.457 7.284 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.271 7.130 6.749 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.606 6.520 6.904 1.00 0.00 H new ATOM 557 N ILE A 39 4.614 4.488 5.347 1.00 0.00 N ATOM 558 CA ILE A 39 3.774 3.317 5.548 1.00 0.00 C ATOM 559 C ILE A 39 4.364 2.376 6.610 1.00 0.00 C ATOM 560 O ILE A 39 5.544 2.033 6.587 1.00 0.00 O ATOM 561 CB ILE A 39 3.486 2.679 4.179 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.577 3.609 3.348 1.00 0.00 C ATOM 563 CG2 ILE A 39 2.982 1.241 4.296 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.126 3.687 3.818 1.00 0.00 C ATOM 0 H ILE A 39 4.111 5.358 5.520 1.00 0.00 H new ATOM 0 HA ILE A 39 2.808 3.595 5.969 1.00 0.00 H new ATOM 0 HB ILE A 39 4.423 2.581 3.630 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.001 4.613 3.362 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.589 3.272 2.312 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.794 0.839 3.300 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.734 0.632 4.798 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.058 1.225 4.874 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.570 4.365 3.171 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.676 2.695 3.777 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.095 4.057 4.843 1.00 0.00 H new ATOM 576 N ASP A 40 3.525 1.957 7.562 1.00 0.00 N ATOM 577 CA ASP A 40 3.954 1.229 8.751 1.00 0.00 C ATOM 578 C ASP A 40 2.891 0.191 9.048 1.00 0.00 C ATOM 579 O ASP A 40 1.809 0.246 8.477 1.00 0.00 O ATOM 580 CB ASP A 40 4.092 2.167 9.961 1.00 0.00 C ATOM 581 CG ASP A 40 5.155 3.238 9.770 1.00 0.00 C ATOM 582 OD1 ASP A 40 4.825 4.255 9.122 1.00 0.00 O ATOM 583 OD2 ASP A 40 6.259 3.033 10.317 1.00 0.00 O ATOM 0 H ASP A 40 2.518 2.118 7.525 1.00 0.00 H new ATOM 0 HA ASP A 40 4.927 0.773 8.570 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.132 2.647 10.152 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.335 1.577 10.845 1.00 0.00 H new ATOM 588 N LYS A 41 3.163 -0.734 9.969 1.00 0.00 N ATOM 589 CA LYS A 41 2.229 -1.798 10.304 1.00 0.00 C ATOM 590 C LYS A 41 0.837 -1.226 10.571 1.00 0.00 C ATOM 591 O LYS A 41 -0.137 -1.640 9.951 1.00 0.00 O ATOM 592 CB LYS A 41 2.796 -2.630 11.462 1.00 0.00 C ATOM 593 CG LYS A 41 1.864 -3.759 11.917 1.00 0.00 C ATOM 594 CD LYS A 41 1.073 -3.361 13.172 1.00 0.00 C ATOM 595 CE LYS A 41 0.031 -4.414 13.565 1.00 0.00 C ATOM 596 NZ LYS A 41 0.610 -5.769 13.671 1.00 0.00 N ATOM 0 H LYS A 41 4.034 -0.763 10.499 1.00 0.00 H new ATOM 0 HA LYS A 41 2.107 -2.478 9.461 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.751 -3.058 11.158 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.997 -1.972 12.308 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.172 -4.008 11.113 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.449 -4.655 12.123 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.764 -3.211 14.001 1.00 0.00 H new ATOM 0 HD3 LYS A 41 0.574 -2.408 12.996 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.418 -4.138 14.519 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.770 -4.421 12.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.086 -6.412 14.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.862 -6.114 12.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.463 -5.737 14.265 1.00 0.00 H new ATOM 610 N LYS A 42 0.742 -0.248 11.474 1.00 0.00 N ATOM 611 CA LYS A 42 -0.519 0.435 11.707 1.00 0.00 C ATOM 612 C LYS A 42 -0.940 1.179 10.438 1.00 0.00 C ATOM 613 O LYS A 42 -2.021 0.926 9.907 1.00 0.00 O ATOM 614 CB LYS A 42 -0.430 1.358 12.930 1.00 0.00 C ATOM 615 CG LYS A 42 -0.263 0.540 14.219 1.00 0.00 C ATOM 616 CD LYS A 42 -0.453 1.431 15.455 1.00 0.00 C ATOM 617 CE LYS A 42 -0.377 0.594 16.741 1.00 0.00 C ATOM 618 NZ LYS A 42 -0.623 1.404 17.953 1.00 0.00 N ATOM 0 H LYS A 42 1.518 0.082 12.048 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.292 -0.299 11.936 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.412 2.041 12.816 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.330 1.970 12.996 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.988 -0.274 14.236 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.727 0.085 14.241 1.00 0.00 H new ATOM 0 HD2 LYS A 42 0.314 2.206 15.473 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.417 1.937 15.400 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.109 -0.212 16.691 1.00 0.00 H new ATOM 0 HE3 LYS A 42 0.606 0.128 16.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.561 0.797 18.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 0.090 2.158 18.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.571 1.828 17.901 1.00 0.00 H new ATOM 632 N SER A 43 -0.073 2.056 9.924 1.00 0.00 N ATOM 633 CA SER A 43 -0.322 2.867 8.747 1.00 0.00 C ATOM 634 C SER A 43 -0.127 2.058 7.468 1.00 0.00 C ATOM 635 O SER A 43 0.742 2.344 6.649 1.00 0.00 O ATOM 636 CB SER A 43 0.659 4.019 8.776 1.00 0.00 C ATOM 637 OG SER A 43 0.522 4.739 9.988 1.00 0.00 O ATOM 0 H SER A 43 0.847 2.220 10.334 1.00 0.00 H new ATOM 0 HA SER A 43 -1.352 3.223 8.755 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.678 3.643 8.679 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.482 4.680 7.928 1.00 0.00 H new ATOM 0 HG SER A 43 1.161 5.482 10.001 1.00 0.00 H new ATOM 643 N ALA A 44 -0.955 1.035 7.352 1.00 0.00 N ATOM 644 CA ALA A 44 -1.039 0.032 6.308 1.00 0.00 C ATOM 645 C ALA A 44 -2.237 -0.827 6.648 1.00 0.00 C ATOM 646 O ALA A 44 -3.153 -1.018 5.843 1.00 0.00 O ATOM 647 CB ALA A 44 0.211 -0.849 6.284 1.00 0.00 C ATOM 0 H ALA A 44 -1.663 0.870 8.068 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.127 0.508 5.331 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.118 -1.591 5.491 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.089 -0.230 6.100 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.318 -1.355 7.243 1.00 0.00 H new ATOM 653 N HIS A 45 -2.228 -1.300 7.893 1.00 0.00 N ATOM 654 CA HIS A 45 -3.319 -2.114 8.403 1.00 0.00 C ATOM 655 C HIS A 45 -4.579 -1.264 8.609 1.00 0.00 C ATOM 656 O HIS A 45 -5.681 -1.812 8.632 1.00 0.00 O ATOM 657 CB HIS A 45 -2.909 -2.847 9.682 1.00 0.00 C ATOM 658 CG HIS A 45 -1.962 -4.022 9.520 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.934 -5.079 10.396 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.026 -4.280 8.538 1.00 0.00 C ATOM 661 CE1 HIS A 45 -1.007 -5.942 9.961 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.426 -5.516 8.830 1.00 0.00 N ATOM 0 H HIS A 45 -1.477 -1.132 8.562 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.555 -2.876 7.660 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.444 -2.125 10.354 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -3.813 -3.204 10.174 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -2.514 -5.187 11.228 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.796 -3.645 7.695 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.758 -6.867 10.460 1.00 0.00 H new ATOM 670 N LYS A 46 -4.443 0.062 8.736 1.00 0.00 N ATOM 671 CA LYS A 46 -5.556 0.994 8.734 1.00 0.00 C ATOM 672 C LYS A 46 -5.038 2.348 8.245 1.00 0.00 C ATOM 673 O LYS A 46 -4.008 2.829 8.707 1.00 0.00 O ATOM 674 CB LYS A 46 -6.178 1.072 10.139 1.00 0.00 C ATOM 675 CG LYS A 46 -7.344 2.065 10.288 1.00 0.00 C ATOM 676 CD LYS A 46 -8.528 1.748 9.359 1.00 0.00 C ATOM 677 CE LYS A 46 -9.807 2.526 9.719 1.00 0.00 C ATOM 678 NZ LYS A 46 -9.694 3.977 9.469 1.00 0.00 N ATOM 0 H LYS A 46 -3.536 0.516 8.844 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.348 0.662 8.062 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.530 0.079 10.418 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -5.397 1.344 10.849 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -7.689 2.059 11.322 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.985 3.072 10.078 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.247 1.979 8.331 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.737 0.679 9.400 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.641 2.128 9.141 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -10.041 2.362 10.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -10.591 4.442 9.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -8.928 4.371 10.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.483 4.141 8.464 1.00 0.00 H new ATOM 692 N ASP A 47 -5.757 2.933 7.287 1.00 0.00 N ATOM 693 CA ASP A 47 -5.624 4.273 6.754 1.00 0.00 C ATOM 694 C ASP A 47 -4.398 4.375 5.883 1.00 0.00 C ATOM 695 O ASP A 47 -3.658 5.355 5.869 1.00 0.00 O ATOM 696 CB ASP A 47 -5.896 5.332 7.814 1.00 0.00 C ATOM 697 CG ASP A 47 -7.329 5.201 8.307 1.00 0.00 C ATOM 698 OD1 ASP A 47 -8.203 4.762 7.516 1.00 0.00 O ATOM 699 OD2 ASP A 47 -7.571 5.397 9.518 1.00 0.00 O ATOM 0 H ASP A 47 -6.515 2.427 6.828 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.417 4.510 6.044 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.202 5.215 8.646 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.732 6.327 7.400 1.00 0.00 H new ATOM 704 N ALA A 48 -4.300 3.320 5.076 1.00 0.00 N ATOM 705 CA ALA A 48 -3.449 3.191 3.935 1.00 0.00 C ATOM 706 C ALA A 48 -3.969 1.988 3.140 1.00 0.00 C ATOM 707 O ALA A 48 -5.005 2.081 2.480 1.00 0.00 O ATOM 708 CB ALA A 48 -2.036 3.033 4.469 1.00 0.00 C ATOM 0 H ALA A 48 -4.861 2.482 5.229 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.444 4.046 3.259 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.341 2.930 3.635 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.769 3.911 5.057 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.982 2.145 5.098 1.00 0.00 H new ATOM 714 N CYS A 49 -3.299 0.841 3.256 1.00 0.00 N ATOM 715 CA CYS A 49 -3.507 -0.300 2.382 1.00 0.00 C ATOM 716 C CYS A 49 -4.904 -0.892 2.605 1.00 0.00 C ATOM 717 O CYS A 49 -5.743 -0.885 1.703 1.00 0.00 O ATOM 718 CB CYS A 49 -2.409 -1.329 2.563 1.00 0.00 C ATOM 719 SG CYS A 49 -0.722 -0.679 2.851 1.00 0.00 S ATOM 0 H CYS A 49 -2.589 0.682 3.971 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.455 0.034 1.346 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.676 -1.969 3.404 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.384 -1.962 1.676 1.00 0.00 H new ATOM 0 HG CYS A 49 0.107 -1.671 2.989 1.00 0.00 H new ATOM 724 N LYS A 50 -5.188 -1.383 3.819 1.00 0.00 N ATOM 725 CA LYS A 50 -6.486 -1.998 4.082 1.00 0.00 C ATOM 726 C LYS A 50 -7.636 -1.003 3.893 1.00 0.00 C ATOM 727 O LYS A 50 -8.708 -1.415 3.464 1.00 0.00 O ATOM 728 CB LYS A 50 -6.555 -2.668 5.463 1.00 0.00 C ATOM 729 CG LYS A 50 -5.802 -4.009 5.526 1.00 0.00 C ATOM 730 CD LYS A 50 -6.219 -4.795 6.784 1.00 0.00 C ATOM 731 CE LYS A 50 -5.501 -6.148 6.954 1.00 0.00 C ATOM 732 NZ LYS A 50 -6.030 -7.216 6.074 1.00 0.00 N ATOM 0 H LYS A 50 -4.550 -1.366 4.615 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.603 -2.788 3.340 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.140 -1.991 6.209 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.599 -2.833 5.728 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -6.016 -4.597 4.633 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -4.727 -3.830 5.540 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.024 -4.181 7.663 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -7.294 -4.970 6.749 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.439 -6.014 6.750 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -5.588 -6.468 7.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.391 -8.036 6.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -6.974 -7.501 6.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.096 -6.861 5.099 1.00 0.00 H new ATOM 746 N THR A 51 -7.443 0.284 4.203 1.00 0.00 N ATOM 747 CA THR A 51 -8.485 1.289 4.000 1.00 0.00 C ATOM 748 C THR A 51 -8.957 1.287 2.546 1.00 0.00 C ATOM 749 O THR A 51 -10.160 1.217 2.296 1.00 0.00 O ATOM 750 CB THR A 51 -8.021 2.666 4.503 1.00 0.00 C ATOM 751 OG1 THR A 51 -8.087 2.615 5.918 1.00 0.00 O ATOM 752 CG2 THR A 51 -8.878 3.834 4.003 1.00 0.00 C ATOM 0 H THR A 51 -6.575 0.651 4.595 1.00 0.00 H new ATOM 0 HA THR A 51 -9.358 1.033 4.600 1.00 0.00 H new ATOM 0 HB THR A 51 -7.017 2.853 4.122 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.264 3.512 6.270 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.486 4.770 4.402 1.00 0.00 H new ATOM 0 HG22 THR A 51 -8.852 3.864 2.914 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.907 3.700 4.338 1.00 0.00 H new ATOM 760 N CYS A 52 -8.032 1.320 1.585 1.00 0.00 N ATOM 761 CA CYS A 52 -8.427 1.174 0.192 1.00 0.00 C ATOM 762 C CYS A 52 -8.959 -0.227 -0.076 1.00 0.00 C ATOM 763 O CYS A 52 -10.044 -0.395 -0.634 1.00 0.00 O ATOM 764 CB CYS A 52 -7.260 1.392 -0.719 1.00 0.00 C ATOM 765 SG CYS A 52 -7.179 3.083 -1.349 1.00 0.00 S ATOM 0 H CYS A 52 -7.032 1.443 1.743 1.00 0.00 H new ATOM 0 HA CYS A 52 -9.201 1.918 0.002 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.338 1.163 -0.184 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -7.323 0.698 -1.557 1.00 0.00 H new ATOM 0 HG CYS A 52 -6.146 3.207 -2.129 1.00 0.00 H new ATOM 770 N HIS A 53 -8.149 -1.245 0.225 1.00 0.00 N ATOM 771 CA HIS A 53 -8.424 -2.588 -0.253 1.00 0.00 C ATOM 772 C HIS A 53 -9.785 -3.087 0.255 1.00 0.00 C ATOM 773 O HIS A 53 -10.482 -3.788 -0.472 1.00 0.00 O ATOM 774 CB HIS A 53 -7.296 -3.544 0.137 1.00 0.00 C ATOM 775 CG HIS A 53 -5.957 -3.386 -0.551 1.00 0.00 C ATOM 776 ND1 HIS A 53 -4.925 -4.269 -0.360 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.532 -2.457 -1.476 1.00 0.00 C ATOM 778 CE1 HIS A 53 -3.911 -3.876 -1.142 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.221 -2.781 -1.848 1.00 0.00 N ATOM 0 H HIS A 53 -7.306 -1.159 0.793 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.473 -2.558 -1.342 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.133 -3.447 1.210 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.645 -4.561 -0.042 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -6.109 -1.624 -1.849 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -2.958 -4.381 -1.197 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -3.628 -2.287 -2.515 1.00 0.00 H new ATOM 787 N LYS A 54 -10.190 -2.713 1.476 1.00 0.00 N ATOM 788 CA LYS A 54 -11.529 -2.990 1.992 1.00 0.00 C ATOM 789 C LYS A 54 -12.624 -2.535 1.024 1.00 0.00 C ATOM 790 O LYS A 54 -13.654 -3.191 0.911 1.00 0.00 O ATOM 791 CB LYS A 54 -11.748 -2.296 3.343 1.00 0.00 C ATOM 792 CG LYS A 54 -11.206 -3.119 4.516 1.00 0.00 C ATOM 793 CD LYS A 54 -11.493 -2.364 5.820 1.00 0.00 C ATOM 794 CE LYS A 54 -11.349 -3.285 7.039 1.00 0.00 C ATOM 795 NZ LYS A 54 -11.718 -2.598 8.295 1.00 0.00 N ATOM 0 H LYS A 54 -9.594 -2.209 2.132 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.596 -4.071 2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.261 -1.321 3.331 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -12.813 -2.118 3.489 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -11.676 -4.102 4.537 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.134 -3.281 4.401 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -10.807 -1.522 5.914 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -12.502 -1.952 5.790 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.980 -4.164 6.907 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.320 -3.639 7.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.607 -3.254 9.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.099 -1.774 8.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -12.708 -2.283 8.240 1.00 0.00 H new ATOM 809 N SER A 55 -12.417 -1.402 0.347 1.00 0.00 N ATOM 810 CA SER A 55 -13.372 -0.855 -0.603 1.00 0.00 C ATOM 811 C SER A 55 -13.118 -1.404 -2.012 1.00 0.00 C ATOM 812 O SER A 55 -13.541 -0.777 -2.984 1.00 0.00 O ATOM 813 CB SER A 55 -13.280 0.676 -0.574 1.00 0.00 C ATOM 814 OG SER A 55 -14.314 1.246 -1.351 1.00 0.00 O ATOM 0 H SER A 55 -11.573 -0.839 0.448 1.00 0.00 H new ATOM 0 HA SER A 55 -14.381 -1.157 -0.321 1.00 0.00 H new ATOM 0 HB2 SER A 55 -13.351 1.032 0.454 1.00 0.00 H new ATOM 0 HB3 SER A 55 -12.311 0.996 -0.956 1.00 0.00 H new ATOM 0 HG SER A 55 -14.354 0.797 -2.221 1.00 0.00 H new ATOM 820 N ASN A 56 -12.434 -2.544 -2.141 1.00 0.00 N ATOM 821 CA ASN A 56 -12.157 -3.193 -3.411 1.00 0.00 C ATOM 822 C ASN A 56 -12.357 -4.694 -3.236 1.00 0.00 C ATOM 823 O ASN A 56 -12.490 -5.194 -2.122 1.00 0.00 O ATOM 824 CB ASN A 56 -10.714 -2.901 -3.852 1.00 0.00 C ATOM 825 CG ASN A 56 -10.532 -1.467 -4.336 1.00 0.00 C ATOM 826 OD1 ASN A 56 -10.697 -1.187 -5.518 1.00 0.00 O ATOM 827 ND2 ASN A 56 -10.166 -0.544 -3.452 1.00 0.00 N ATOM 0 H ASN A 56 -12.051 -3.048 -1.341 1.00 0.00 H new ATOM 0 HA ASN A 56 -12.831 -2.813 -4.178 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -10.037 -3.089 -3.018 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -10.435 -3.589 -4.650 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -10.017 0.419 -3.753 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -10.034 -0.799 -2.473 1.00 0.00 H new ATOM 834 N ASN A 57 -12.334 -5.422 -4.352 1.00 0.00 N ATOM 835 CA ASN A 57 -12.175 -6.869 -4.314 1.00 0.00 C ATOM 836 C ASN A 57 -10.703 -7.115 -4.008 1.00 0.00 C ATOM 837 O ASN A 57 -9.861 -6.866 -4.866 1.00 0.00 O ATOM 838 CB ASN A 57 -12.559 -7.500 -5.662 1.00 0.00 C ATOM 839 CG ASN A 57 -14.063 -7.497 -5.925 1.00 0.00 C ATOM 840 OD1 ASN A 57 -14.872 -7.413 -5.008 1.00 0.00 O ATOM 841 ND2 ASN A 57 -14.458 -7.602 -7.190 1.00 0.00 N ATOM 0 H ASN A 57 -12.424 -5.031 -5.290 1.00 0.00 H new ATOM 0 HA ASN A 57 -12.824 -7.320 -3.563 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -12.056 -6.960 -6.464 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -12.194 -8.527 -5.691 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -15.453 -7.614 -7.414 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -13.766 -7.671 -7.936 1.00 0.00 H new ATOM 848 N GLY A 58 -10.375 -7.540 -2.788 1.00 0.00 N ATOM 849 CA GLY A 58 -8.989 -7.648 -2.371 1.00 0.00 C ATOM 850 C GLY A 58 -8.869 -8.365 -1.029 1.00 0.00 C ATOM 851 O GLY A 58 -9.868 -8.840 -0.488 1.00 0.00 O ATOM 0 H GLY A 58 -11.053 -7.813 -2.077 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.420 -8.189 -3.127 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -8.551 -6.653 -2.295 1.00 0.00 H new ATOM 855 N PRO A 59 -7.640 -8.473 -0.505 1.00 0.00 N ATOM 856 CA PRO A 59 -7.333 -9.269 0.668 1.00 0.00 C ATOM 857 C PRO A 59 -7.705 -8.549 1.956 1.00 0.00 C ATOM 858 O PRO A 59 -8.126 -7.394 1.967 1.00 0.00 O ATOM 859 CB PRO A 59 -5.826 -9.528 0.578 1.00 0.00 C ATOM 860 CG PRO A 59 -5.319 -8.245 -0.087 1.00 0.00 C ATOM 861 CD PRO A 59 -6.426 -7.930 -1.091 1.00 0.00 C ATOM 0 HA PRO A 59 -7.906 -10.196 0.691 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.379 -9.682 1.560 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.599 -10.413 -0.017 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -5.186 -7.440 0.635 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.357 -8.396 -0.578 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.515 -6.856 -1.255 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.219 -8.384 -2.060 1.00 0.00 H new ATOM 869 N THR A 60 -7.625 -9.305 3.051 1.00 0.00 N ATOM 870 CA THR A 60 -8.753 -9.358 3.954 1.00 0.00 C ATOM 871 C THR A 60 -8.232 -9.722 5.343 1.00 0.00 C ATOM 872 O THR A 60 -8.107 -8.841 6.199 1.00 0.00 O ATOM 873 CB THR A 60 -9.794 -10.297 3.309 1.00 0.00 C ATOM 874 OG1 THR A 60 -10.985 -10.347 4.038 1.00 0.00 O ATOM 875 CG2 THR A 60 -9.363 -11.742 3.005 1.00 0.00 C ATOM 0 H THR A 60 -6.818 -9.867 3.320 1.00 0.00 H new ATOM 0 HA THR A 60 -9.274 -8.413 4.109 1.00 0.00 H new ATOM 0 HB THR A 60 -9.928 -9.818 2.339 1.00 0.00 H new ATOM 0 HG1 THR A 60 -11.616 -10.951 3.593 1.00 0.00 H new ATOM 0 HG21 THR A 60 -10.195 -12.283 2.555 1.00 0.00 H new ATOM 0 HG22 THR A 60 -8.520 -11.733 2.314 1.00 0.00 H new ATOM 0 HG23 THR A 60 -9.068 -12.236 3.931 1.00 0.00 H new ATOM 883 N LYS A 61 -7.791 -10.969 5.524 1.00 0.00 N ATOM 884 CA LYS A 61 -6.951 -11.371 6.635 1.00 0.00 C ATOM 885 C LYS A 61 -5.509 -10.995 6.262 1.00 0.00 C ATOM 886 O LYS A 61 -5.203 -9.797 6.183 1.00 0.00 O ATOM 887 CB LYS A 61 -7.157 -12.872 6.923 1.00 0.00 C ATOM 888 CG LYS A 61 -8.614 -13.265 7.220 1.00 0.00 C ATOM 889 CD LYS A 61 -9.169 -12.653 8.514 1.00 0.00 C ATOM 890 CE LYS A 61 -10.550 -13.261 8.814 1.00 0.00 C ATOM 891 NZ LYS A 61 -11.157 -12.715 10.047 1.00 0.00 N ATOM 0 H LYS A 61 -8.016 -11.734 4.888 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.206 -10.861 7.564 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.806 -13.446 6.066 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.536 -13.156 7.773 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -9.242 -12.955 6.384 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.682 -14.351 7.284 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.487 -12.845 9.342 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.250 -11.571 8.412 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -11.216 -13.073 7.972 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -10.454 -14.343 8.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -12.085 -13.158 10.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -10.537 -12.916 10.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -11.276 -11.686 9.949 1.00 0.00 H new ATOM 905 N CYS A 62 -4.653 -11.988 5.993 1.00 0.00 N ATOM 906 CA CYS A 62 -3.249 -11.802 5.650 1.00 0.00 C ATOM 907 C CYS A 62 -2.950 -12.290 4.235 1.00 0.00 C ATOM 908 O CYS A 62 -3.860 -12.457 3.426 1.00 0.00 O ATOM 909 CB CYS A 62 -2.333 -12.431 6.677 1.00 0.00 C ATOM 910 SG CYS A 62 -2.933 -12.351 8.391 1.00 0.00 S ATOM 0 H CYS A 62 -4.932 -12.969 6.010 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.048 -10.731 5.666 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -2.177 -13.476 6.411 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.361 -11.940 6.625 1.00 0.00 H new ATOM 0 HG CYS A 62 -2.071 -12.921 9.180 1.00 0.00 H new ATOM 915 N GLY A 63 -1.664 -12.454 3.918 1.00 0.00 N ATOM 916 CA GLY A 63 -1.197 -13.070 2.678 1.00 0.00 C ATOM 917 C GLY A 63 -1.157 -12.052 1.543 1.00 0.00 C ATOM 918 O GLY A 63 -0.171 -11.952 0.822 1.00 0.00 O ATOM 0 H GLY A 63 -0.904 -12.156 4.530 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.203 -13.491 2.829 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -1.855 -13.896 2.408 1.00 0.00 H new ATOM 922 N GLY A 64 -2.233 -11.270 1.428 1.00 0.00 N ATOM 923 CA GLY A 64 -2.422 -10.175 0.486 1.00 0.00 C ATOM 924 C GLY A 64 -1.148 -9.424 0.094 1.00 0.00 C ATOM 925 O GLY A 64 -0.930 -9.127 -1.076 1.00 0.00 O ATOM 0 H GLY A 64 -3.045 -11.397 2.032 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.884 -10.571 -0.418 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.126 -9.463 0.918 1.00 0.00 H new ATOM 929 N CYS A 65 -0.356 -9.056 1.103 1.00 0.00 N ATOM 930 CA CYS A 65 0.747 -8.113 0.978 1.00 0.00 C ATOM 931 C CYS A 65 2.053 -8.787 1.407 1.00 0.00 C ATOM 932 O CYS A 65 3.050 -8.738 0.693 1.00 0.00 O ATOM 933 CB CYS A 65 0.422 -6.897 1.810 1.00 0.00 C ATOM 934 SG CYS A 65 -1.284 -6.337 1.461 1.00 0.00 S ATOM 0 H CYS A 65 -0.470 -9.416 2.050 1.00 0.00 H new ATOM 0 HA CYS A 65 0.882 -7.795 -0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.527 -7.132 2.869 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.128 -6.096 1.590 1.00 0.00 H new ATOM 0 HG CYS A 65 -1.554 -5.291 2.184 1.00 0.00 H new ATOM 939 N HIS A 66 2.047 -9.425 2.581 1.00 0.00 N ATOM 940 CA HIS A 66 3.190 -10.177 3.075 1.00 0.00 C ATOM 941 C HIS A 66 3.283 -11.502 2.323 1.00 0.00 C ATOM 942 O HIS A 66 2.452 -12.377 2.555 1.00 0.00 O ATOM 943 CB HIS A 66 3.028 -10.474 4.573 1.00 0.00 C ATOM 944 CG HIS A 66 2.933 -9.254 5.440 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.976 -8.447 5.821 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.801 -8.759 6.020 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.471 -7.466 6.585 1.00 0.00 C ATOM 948 NE2 HIS A 66 2.145 -7.623 6.742 1.00 0.00 N ATOM 0 H HIS A 66 1.246 -9.431 3.212 1.00 0.00 H new ATOM 0 HA HIS A 66 4.092 -9.585 2.919 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.132 -11.077 4.716 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.874 -11.076 4.905 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.809 -9.178 5.933 1.00 0.00 H new ATOM 0 HE1 HIS A 66 4.050 -6.662 7.014 1.00 0.00 H new ATOM 0 HE2 HIS A 66 1.518 -7.028 7.283 1.00 0.00 H new ATOM 956 N ILE A 67 4.309 -11.682 1.491 1.00 0.00 N ATOM 957 CA ILE A 67 4.554 -12.959 0.834 1.00 0.00 C ATOM 958 C ILE A 67 5.136 -13.940 1.862 1.00 0.00 C ATOM 959 O ILE A 67 6.341 -14.195 1.889 1.00 0.00 O ATOM 960 CB ILE A 67 5.449 -12.756 -0.406 1.00 0.00 C ATOM 961 CG1 ILE A 67 4.918 -11.652 -1.345 1.00 0.00 C ATOM 962 CG2 ILE A 67 5.617 -14.071 -1.185 1.00 0.00 C ATOM 963 CD1 ILE A 67 3.479 -11.865 -1.831 1.00 0.00 C ATOM 0 H ILE A 67 4.984 -10.954 1.258 1.00 0.00 H new ATOM 0 HA ILE A 67 3.626 -13.392 0.462 1.00 0.00 H new ATOM 0 HB ILE A 67 6.421 -12.432 -0.035 1.00 0.00 H new ATOM 0 HG12 ILE A 67 4.975 -10.695 -0.827 1.00 0.00 H new ATOM 0 HG13 ILE A 67 5.574 -11.584 -2.213 1.00 0.00 H new ATOM 0 HG21 ILE A 67 6.252 -13.900 -2.054 1.00 0.00 H new ATOM 0 HG22 ILE A 67 6.078 -14.819 -0.540 1.00 0.00 H new ATOM 0 HG23 ILE A 67 4.640 -14.427 -1.513 1.00 0.00 H new ATOM 0 HD11 ILE A 67 3.190 -11.042 -2.485 1.00 0.00 H new ATOM 0 HD12 ILE A 67 3.416 -12.804 -2.381 1.00 0.00 H new ATOM 0 HD13 ILE A 67 2.807 -11.900 -0.974 1.00 0.00 H new ATOM 975 N LYS A 68 4.280 -14.486 2.727 1.00 0.00 N ATOM 976 CA LYS A 68 4.618 -15.531 3.675 1.00 0.00 C ATOM 977 C LYS A 68 3.317 -16.208 4.095 1.00 0.00 C ATOM 978 O LYS A 68 2.259 -15.582 3.855 1.00 0.00 O ATOM 979 CB LYS A 68 5.345 -14.928 4.887 1.00 0.00 C ATOM 980 CG LYS A 68 6.131 -15.982 5.676 1.00 0.00 C ATOM 981 CD LYS A 68 7.263 -16.582 4.823 1.00 0.00 C ATOM 982 CE LYS A 68 8.560 -16.764 5.622 1.00 0.00 C ATOM 983 NZ LYS A 68 9.249 -15.474 5.838 1.00 0.00 N ATOM 984 OXT LYS A 68 3.408 -17.321 4.656 1.00 0.00 O ATOM 0 H LYS A 68 3.303 -14.199 2.783 1.00 0.00 H new ATOM 0 HA LYS A 68 5.289 -16.263 3.225 1.00 0.00 H new ATOM 0 HB2 LYS A 68 6.027 -14.148 4.548 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.618 -14.452 5.545 1.00 0.00 H new ATOM 0 HG2 LYS A 68 6.549 -15.530 6.575 1.00 0.00 H new ATOM 0 HG3 LYS A 68 5.457 -16.775 6.001 1.00 0.00 H new ATOM 0 HD2 LYS A 68 6.944 -17.546 4.427 1.00 0.00 H new ATOM 0 HD3 LYS A 68 7.454 -15.933 3.968 1.00 0.00 H new ATOM 0 HE2 LYS A 68 8.334 -17.223 6.585 1.00 0.00 H new ATOM 0 HE3 LYS A 68 9.223 -17.447 5.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 10.113 -15.631 6.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 9.501 -15.057 4.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 8.619 -14.825 6.351 1.00 0.00 H new