USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 485 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 HIS : no HE2:sc= 1.17 K(o=1.5,f=-3.1!) USER MOD Set 1.2: A 53 HIS : no HE2:sc= 0.351 K(o=1.5,f=-2.5!) USER MOD Set 2.1: A 8 ASN : amide:sc= -0.662 K(o=-0.41,f=-11!) USER MOD Set 2.2: A 45 HIS : no HD1:sc= 0 X(o=-0.41,f=-0.41) USER MOD Set 2.3: A 66 HIS : no HE2:sc= 0.253 K(o=-0.41,f=-3.1) USER MOD Set 3.1: A 17 HIS : no HE2:sc= 0 X(o=-1.1,f=-1.1) USER MOD Set 3.2: A 30 HIS : no HD1:sc= -1.1 K(o=-1.1,f=-1.8) USER MOD Single : A 5 THR OG1 : rot 37:sc= 0.784 USER MOD Single : A 6 TYR OH : rot 58:sc= 1.01 USER MOD Single : A 9 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0467) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.667 X(o=-0.67,f=-0.39) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -177:sc= 2.25 (180deg=2.13) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 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+ -178:sc= 0 (180deg=-0.017) USER MOD Single : A 42 LYS NZ :NH3+ -173:sc=-0.00145 (180deg=-0.0767) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -117:sc= 1.04 (180deg=-0.149) USER MOD Single : A 49 CYS SG : rot 180:sc= 0.00458 USER MOD Single : A 50 LYS NZ :NH3+ -178:sc= 1.26 (180deg=1.19) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 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 -55:sc= 0.594 USER MOD Single : A 56 ASN : amide:sc= 0.98 K(o=0.98,f=-0.086) USER MOD Single : A 57 ASN : amide:sc= -0.22 K(o=-0.22,f=-2.2!) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.0367 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 -3:sc= -0.426! USER MOD Single : A 68 LYS NZ :NH3+ -133:sc= -0.428 (180deg=-1.94!) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 8.685 2.939 -9.146 1.00 0.00 N ATOM 14 CA ASP A 2 8.828 1.587 -9.655 1.00 0.00 C ATOM 15 C ASP A 2 8.742 0.662 -8.437 1.00 0.00 C ATOM 16 O ASP A 2 8.718 1.153 -7.309 1.00 0.00 O ATOM 17 CB ASP A 2 10.162 1.431 -10.391 1.00 0.00 C ATOM 18 CG ASP A 2 11.353 1.518 -9.444 1.00 0.00 C ATOM 19 OD1 ASP A 2 11.428 2.536 -8.721 1.00 0.00 O ATOM 20 OD2 ASP A 2 12.156 0.564 -9.466 1.00 0.00 O ATOM 0 HA ASP A 2 8.050 1.342 -10.378 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.180 0.472 -10.908 1.00 0.00 H new ATOM 0 HB3 ASP A 2 10.248 2.206 -11.153 1.00 0.00 H new ATOM 25 N VAL A 3 8.599 -0.648 -8.651 1.00 0.00 N ATOM 26 CA VAL A 3 8.285 -1.589 -7.579 1.00 0.00 C ATOM 27 C VAL A 3 9.329 -1.556 -6.458 1.00 0.00 C ATOM 28 O VAL A 3 10.519 -1.729 -6.706 1.00 0.00 O ATOM 29 CB VAL A 3 8.020 -3.000 -8.147 1.00 0.00 C ATOM 30 CG1 VAL A 3 9.190 -3.566 -8.964 1.00 0.00 C ATOM 31 CG2 VAL A 3 7.655 -3.996 -7.038 1.00 0.00 C ATOM 0 H VAL A 3 8.697 -1.082 -9.569 1.00 0.00 H new ATOM 0 HA VAL A 3 7.357 -1.271 -7.105 1.00 0.00 H new ATOM 0 HB VAL A 3 7.176 -2.874 -8.825 1.00 0.00 H new ATOM 0 HG11 VAL A 3 8.931 -4.559 -9.330 1.00 0.00 H new ATOM 0 HG12 VAL A 3 9.395 -2.909 -9.810 1.00 0.00 H new ATOM 0 HG13 VAL A 3 10.076 -3.632 -8.333 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.476 -4.978 -7.476 1.00 0.00 H new ATOM 0 HG22 VAL A 3 8.475 -4.062 -6.323 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.754 -3.657 -6.526 1.00 0.00 H new ATOM 41 N VAL A 4 8.870 -1.346 -5.219 1.00 0.00 N ATOM 42 CA VAL A 4 9.706 -1.328 -4.025 1.00 0.00 C ATOM 43 C VAL A 4 9.175 -2.393 -3.078 1.00 0.00 C ATOM 44 O VAL A 4 8.058 -2.900 -3.243 1.00 0.00 O ATOM 45 CB VAL A 4 9.688 0.080 -3.391 1.00 0.00 C ATOM 46 CG1 VAL A 4 10.275 0.164 -1.969 1.00 0.00 C ATOM 47 CG2 VAL A 4 10.516 1.038 -4.247 1.00 0.00 C ATOM 0 H VAL A 4 7.883 -1.181 -5.020 1.00 0.00 H new ATOM 0 HA VAL A 4 10.746 -1.550 -4.263 1.00 0.00 H new ATOM 0 HB VAL A 4 8.631 0.341 -3.337 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.217 1.192 -1.612 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.707 -0.485 -1.302 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.317 -0.156 -1.986 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.502 2.031 -3.798 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.544 0.680 -4.304 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.093 1.087 -5.250 1.00 0.00 H new ATOM 57 N THR A 5 9.974 -2.707 -2.058 1.00 0.00 N ATOM 58 CA THR A 5 9.452 -3.317 -0.867 1.00 0.00 C ATOM 59 C THR A 5 10.033 -2.701 0.405 1.00 0.00 C ATOM 60 O THR A 5 11.158 -2.209 0.427 1.00 0.00 O ATOM 61 CB THR A 5 9.662 -4.833 -0.927 1.00 0.00 C ATOM 62 OG1 THR A 5 9.119 -5.370 0.254 1.00 0.00 O ATOM 63 CG2 THR A 5 11.126 -5.242 -1.096 1.00 0.00 C ATOM 0 H THR A 5 10.981 -2.544 -2.046 1.00 0.00 H new ATOM 0 HA THR A 5 8.381 -3.120 -0.823 1.00 0.00 H new ATOM 0 HB THR A 5 9.162 -5.225 -1.812 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.306 -4.878 0.493 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.198 -6.329 -1.131 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.516 -4.823 -2.023 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.708 -4.866 -0.255 1.00 0.00 H new ATOM 71 N TYR A 6 9.190 -2.724 1.439 1.00 0.00 N ATOM 72 CA TYR A 6 9.428 -2.226 2.782 1.00 0.00 C ATOM 73 C TYR A 6 10.330 -3.119 3.655 1.00 0.00 C ATOM 74 O TYR A 6 10.960 -2.610 4.579 1.00 0.00 O ATOM 75 CB TYR A 6 8.072 -2.087 3.472 1.00 0.00 C ATOM 76 CG TYR A 6 7.045 -1.189 2.810 1.00 0.00 C ATOM 77 CD1 TYR A 6 7.392 0.072 2.293 1.00 0.00 C ATOM 78 CD2 TYR A 6 5.707 -1.609 2.749 1.00 0.00 C ATOM 79 CE1 TYR A 6 6.436 0.821 1.587 1.00 0.00 C ATOM 80 CE2 TYR A 6 4.752 -0.859 2.049 1.00 0.00 C ATOM 81 CZ TYR A 6 5.133 0.327 1.417 1.00 0.00 C ATOM 82 OH TYR A 6 4.284 0.899 0.518 1.00 0.00 O ATOM 0 H TYR A 6 8.256 -3.122 1.345 1.00 0.00 H new ATOM 0 HA TYR A 6 9.958 -1.280 2.676 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.638 -3.082 3.568 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.244 -1.716 4.482 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.388 0.463 2.438 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.410 -2.520 3.247 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.705 1.782 1.173 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.727 -1.196 1.999 1.00 0.00 H new ATOM 0 HH TYR A 6 4.684 0.867 -0.376 1.00 0.00 H new ATOM 92 N GLU A 7 10.372 -4.433 3.397 1.00 0.00 N ATOM 93 CA GLU A 7 11.126 -5.422 4.166 1.00 0.00 C ATOM 94 C GLU A 7 10.824 -5.447 5.677 1.00 0.00 C ATOM 95 O GLU A 7 11.695 -5.242 6.523 1.00 0.00 O ATOM 96 CB GLU A 7 12.612 -5.232 3.957 1.00 0.00 C ATOM 97 CG GLU A 7 13.098 -5.300 2.506 1.00 0.00 C ATOM 98 CD GLU A 7 13.012 -6.722 1.978 1.00 0.00 C ATOM 99 OE1 GLU A 7 13.896 -7.521 2.354 1.00 0.00 O ATOM 100 OE2 GLU A 7 12.044 -6.989 1.239 1.00 0.00 O ATOM 0 H GLU A 7 9.862 -4.848 2.617 1.00 0.00 H new ATOM 0 HA GLU A 7 10.794 -6.385 3.778 1.00 0.00 H new ATOM 0 HB2 GLU A 7 12.896 -4.264 4.370 1.00 0.00 H new ATOM 0 HB3 GLU A 7 13.140 -5.992 4.533 1.00 0.00 H new ATOM 0 HG2 GLU A 7 12.495 -4.638 1.884 1.00 0.00 H new ATOM 0 HG3 GLU A 7 14.127 -4.945 2.445 1.00 0.00 H new ATOM 107 N ASN A 8 9.599 -5.828 6.006 1.00 0.00 N ATOM 108 CA ASN A 8 9.178 -6.237 7.345 1.00 0.00 C ATOM 109 C ASN A 8 9.615 -7.671 7.630 1.00 0.00 C ATOM 110 O ASN A 8 10.036 -8.395 6.723 1.00 0.00 O ATOM 111 CB ASN A 8 7.657 -6.170 7.490 1.00 0.00 C ATOM 112 CG ASN A 8 6.958 -7.036 6.456 1.00 0.00 C ATOM 113 OD1 ASN A 8 7.039 -8.263 6.492 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.292 -6.419 5.498 1.00 0.00 N ATOM 0 H ASN A 8 8.840 -5.863 5.325 1.00 0.00 H new ATOM 0 HA ASN A 8 9.646 -5.551 8.051 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.372 -6.495 8.491 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.326 -5.137 7.384 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.831 -6.961 4.767 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.238 -5.400 5.489 1.00 0.00 H new ATOM 121 N LYS A 9 9.442 -8.097 8.886 1.00 0.00 N ATOM 122 CA LYS A 9 9.792 -9.437 9.330 1.00 0.00 C ATOM 123 C LYS A 9 8.791 -10.516 8.897 1.00 0.00 C ATOM 124 O LYS A 9 9.094 -11.697 9.050 1.00 0.00 O ATOM 125 CB LYS A 9 9.947 -9.458 10.866 1.00 0.00 C ATOM 126 CG LYS A 9 11.409 -9.550 11.304 1.00 0.00 C ATOM 127 CD LYS A 9 12.125 -8.209 11.089 1.00 0.00 C ATOM 128 CE LYS A 9 13.640 -8.394 10.956 1.00 0.00 C ATOM 129 NZ LYS A 9 14.230 -9.112 12.106 1.00 0.00 N ATOM 0 H LYS A 9 9.051 -7.511 9.624 1.00 0.00 H new ATOM 0 HA LYS A 9 10.737 -9.681 8.844 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.501 -8.556 11.286 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.395 -10.305 11.272 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.462 -9.832 12.356 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.915 -10.333 10.739 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.736 -7.728 10.191 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.911 -7.543 11.925 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.856 -8.944 10.040 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.114 -7.417 10.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.267 -9.092 12.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.936 -8.651 12.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.902 -10.099 12.104 1.00 0.00 H new ATOM 143 N LYS A 10 7.592 -10.157 8.431 1.00 0.00 N ATOM 144 CA LYS A 10 6.558 -11.144 8.137 1.00 0.00 C ATOM 145 C LYS A 10 6.919 -11.915 6.876 1.00 0.00 C ATOM 146 O LYS A 10 6.906 -13.143 6.854 1.00 0.00 O ATOM 147 CB LYS A 10 5.184 -10.475 7.952 1.00 0.00 C ATOM 148 CG LYS A 10 4.741 -9.598 9.128 1.00 0.00 C ATOM 149 CD LYS A 10 3.927 -10.368 10.178 1.00 0.00 C ATOM 150 CE LYS A 10 4.675 -11.574 10.761 1.00 0.00 C ATOM 151 NZ LYS A 10 4.019 -12.125 11.962 1.00 0.00 N ATOM 0 H LYS A 10 7.317 -9.192 8.251 1.00 0.00 H new ATOM 0 HA LYS A 10 6.498 -11.828 8.983 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.210 -9.865 7.049 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.435 -11.250 7.791 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.621 -9.166 9.604 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.144 -8.768 8.750 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.658 -9.690 10.988 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.996 -10.710 9.726 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.747 -12.353 10.002 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.694 -11.278 11.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.565 -12.937 12.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.973 -11.393 12.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.056 -12.434 11.720 1.00 0.00 H new ATOM 165 N GLY A 11 7.198 -11.158 5.822 1.00 0.00 N ATOM 166 CA GLY A 11 7.555 -11.682 4.517 1.00 0.00 C ATOM 167 C GLY A 11 7.566 -10.518 3.544 1.00 0.00 C ATOM 168 O GLY A 11 6.977 -10.595 2.464 1.00 0.00 O ATOM 0 H GLY A 11 7.181 -10.139 5.856 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.533 -12.162 4.551 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.839 -12.440 4.200 1.00 0.00 H new ATOM 172 N ASN A 12 8.207 -9.423 3.980 1.00 0.00 N ATOM 173 CA ASN A 12 8.338 -8.187 3.226 1.00 0.00 C ATOM 174 C ASN A 12 6.940 -7.663 2.859 1.00 0.00 C ATOM 175 O ASN A 12 5.925 -8.154 3.376 1.00 0.00 O ATOM 176 CB ASN A 12 9.250 -8.428 2.011 1.00 0.00 C ATOM 177 CG ASN A 12 10.524 -9.217 2.343 1.00 0.00 C ATOM 178 OD1 ASN A 12 10.985 -10.013 1.530 1.00 0.00 O ATOM 179 ND2 ASN A 12 11.070 -9.081 3.555 1.00 0.00 N ATOM 0 H ASN A 12 8.658 -9.381 4.894 1.00 0.00 H new ATOM 0 HA ASN A 12 8.813 -7.408 3.822 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.688 -8.966 1.247 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.530 -7.466 1.582 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.881 -9.643 3.815 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.676 -8.415 4.220 1.00 0.00 H new ATOM 186 N VAL A 13 6.873 -6.621 2.029 1.00 0.00 N ATOM 187 CA VAL A 13 5.654 -6.218 1.333 1.00 0.00 C ATOM 188 C VAL A 13 6.078 -5.693 -0.032 1.00 0.00 C ATOM 189 O VAL A 13 6.626 -4.595 -0.118 1.00 0.00 O ATOM 190 CB VAL A 13 4.870 -5.160 2.135 1.00 0.00 C ATOM 191 CG1 VAL A 13 4.091 -4.179 1.242 1.00 0.00 C ATOM 192 CG2 VAL A 13 3.842 -5.814 3.063 1.00 0.00 C ATOM 0 H VAL A 13 7.675 -6.027 1.820 1.00 0.00 H new ATOM 0 HA VAL A 13 4.976 -7.064 1.221 1.00 0.00 H new ATOM 0 HB VAL A 13 5.631 -4.619 2.698 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.561 -3.460 1.867 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.786 -3.650 0.590 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.373 -4.731 0.635 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.306 -5.041 3.614 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.134 -6.394 2.471 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.353 -6.473 3.765 1.00 0.00 H new ATOM 202 N THR A 14 5.856 -6.465 -1.094 1.00 0.00 N ATOM 203 CA THR A 14 6.076 -5.969 -2.441 1.00 0.00 C ATOM 204 C THR A 14 4.891 -5.072 -2.805 1.00 0.00 C ATOM 205 O THR A 14 3.740 -5.480 -2.654 1.00 0.00 O ATOM 206 CB THR A 14 6.320 -7.133 -3.417 1.00 0.00 C ATOM 207 OG1 THR A 14 6.695 -6.636 -4.686 1.00 0.00 O ATOM 208 CG2 THR A 14 5.120 -8.068 -3.588 1.00 0.00 C ATOM 0 H THR A 14 5.526 -7.429 -1.044 1.00 0.00 H new ATOM 0 HA THR A 14 6.981 -5.365 -2.506 1.00 0.00 H new ATOM 0 HB THR A 14 7.122 -7.722 -2.973 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.849 -7.385 -5.298 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.374 -8.861 -4.291 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.861 -8.507 -2.625 1.00 0.00 H new ATOM 0 HG23 THR A 14 4.270 -7.503 -3.970 1.00 0.00 H new ATOM 216 N PHE A 15 5.161 -3.834 -3.228 1.00 0.00 N ATOM 217 CA PHE A 15 4.139 -2.928 -3.719 1.00 0.00 C ATOM 218 C PHE A 15 4.643 -2.334 -5.033 1.00 0.00 C ATOM 219 O PHE A 15 5.668 -1.648 -5.062 1.00 0.00 O ATOM 220 CB PHE A 15 3.783 -1.884 -2.645 1.00 0.00 C ATOM 221 CG PHE A 15 4.824 -0.828 -2.362 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.927 -1.148 -1.556 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.668 0.482 -2.862 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.863 -0.158 -1.235 1.00 0.00 C ATOM 225 CE2 PHE A 15 5.594 1.479 -2.516 1.00 0.00 C ATOM 226 CZ PHE A 15 6.676 1.161 -1.678 1.00 0.00 C ATOM 0 H PHE A 15 6.101 -3.438 -3.236 1.00 0.00 H new ATOM 0 HA PHE A 15 3.202 -3.445 -3.924 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.863 -1.384 -2.947 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.569 -2.410 -1.715 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.053 -2.154 -1.185 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.837 0.718 -3.510 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.732 -0.410 -0.645 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.475 2.485 -2.892 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.366 1.934 -1.374 1.00 0.00 H new ATOM 236 N ASP A 16 3.956 -2.637 -6.142 1.00 0.00 N ATOM 237 CA ASP A 16 4.284 -1.996 -7.405 1.00 0.00 C ATOM 238 C ASP A 16 3.790 -0.548 -7.348 1.00 0.00 C ATOM 239 O ASP A 16 2.593 -0.259 -7.321 1.00 0.00 O ATOM 240 CB ASP A 16 3.833 -2.792 -8.635 1.00 0.00 C ATOM 241 CG ASP A 16 4.276 -2.100 -9.927 1.00 0.00 C ATOM 242 OD1 ASP A 16 4.659 -0.913 -9.866 1.00 0.00 O ATOM 243 OD2 ASP A 16 4.166 -2.711 -11.012 1.00 0.00 O ATOM 0 H ASP A 16 3.188 -3.307 -6.184 1.00 0.00 H new ATOM 0 HA ASP A 16 5.366 -1.978 -7.538 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.251 -3.798 -8.595 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.748 -2.897 -8.628 1.00 0.00 H new ATOM 248 N HIS A 17 4.759 0.353 -7.272 1.00 0.00 N ATOM 249 CA HIS A 17 4.604 1.777 -7.096 1.00 0.00 C ATOM 250 C HIS A 17 4.039 2.379 -8.385 1.00 0.00 C ATOM 251 O HIS A 17 3.017 3.064 -8.381 1.00 0.00 O ATOM 252 CB HIS A 17 6.021 2.269 -6.792 1.00 0.00 C ATOM 253 CG HIS A 17 6.197 3.602 -6.142 1.00 0.00 C ATOM 254 ND1 HIS A 17 7.362 4.012 -5.540 1.00 0.00 N ATOM 255 CD2 HIS A 17 5.263 4.586 -5.980 1.00 0.00 C ATOM 256 CE1 HIS A 17 7.130 5.228 -5.022 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.867 5.619 -5.260 1.00 0.00 N ATOM 0 H HIS A 17 5.740 0.082 -7.337 1.00 0.00 H new ATOM 0 HA HIS A 17 3.914 2.060 -6.301 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.499 1.525 -6.154 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.573 2.285 -7.732 1.00 0.00 H new ATOM 0 HD1 HIS A 17 8.238 3.491 -5.495 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.246 4.568 -6.342 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.861 5.814 -4.485 1.00 0.00 H new ATOM 265 N LYS A 18 4.726 2.106 -9.496 1.00 0.00 N ATOM 266 CA LYS A 18 4.355 2.554 -10.822 1.00 0.00 C ATOM 267 C LYS A 18 2.994 1.979 -11.200 1.00 0.00 C ATOM 268 O LYS A 18 2.148 2.721 -11.673 1.00 0.00 O ATOM 269 CB LYS A 18 5.514 2.359 -11.808 1.00 0.00 C ATOM 270 CG LYS A 18 5.231 1.464 -13.004 1.00 0.00 C ATOM 271 CD LYS A 18 5.837 0.080 -12.772 1.00 0.00 C ATOM 272 CE LYS A 18 5.213 -1.003 -13.661 1.00 0.00 C ATOM 273 NZ LYS A 18 3.837 -1.339 -13.248 1.00 0.00 N ATOM 0 H LYS A 18 5.581 1.549 -9.488 1.00 0.00 H new ATOM 0 HA LYS A 18 4.197 3.632 -10.855 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.819 3.338 -12.177 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.362 1.945 -11.263 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.155 1.378 -13.159 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.649 1.907 -13.908 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.910 0.123 -12.960 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.707 -0.197 -11.726 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.207 -0.662 -14.696 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.831 -1.900 -13.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.474 -2.110 -13.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.837 -1.642 -12.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.228 -0.503 -13.355 1.00 0.00 H new ATOM 287 N ALA A 19 2.759 0.690 -10.960 1.00 0.00 N ATOM 288 CA ALA A 19 1.416 0.107 -11.063 1.00 0.00 C ATOM 289 C ALA A 19 0.362 0.982 -10.402 1.00 0.00 C ATOM 290 O ALA A 19 -0.550 1.460 -11.072 1.00 0.00 O ATOM 291 CB ALA A 19 1.324 -1.250 -10.391 1.00 0.00 C ATOM 0 H ALA A 19 3.483 0.024 -10.691 1.00 0.00 H new ATOM 0 HA ALA A 19 1.234 0.019 -12.134 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.311 -1.639 -10.495 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.027 -1.937 -10.862 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.568 -1.150 -9.333 1.00 0.00 H new ATOM 297 N HIS A 20 0.446 1.160 -9.081 1.00 0.00 N ATOM 298 CA HIS A 20 -0.569 1.931 -8.380 1.00 0.00 C ATOM 299 C HIS A 20 -0.660 3.321 -9.022 1.00 0.00 C ATOM 300 O HIS A 20 -1.748 3.855 -9.213 1.00 0.00 O ATOM 301 CB HIS A 20 -0.269 1.986 -6.876 1.00 0.00 C ATOM 302 CG HIS A 20 -0.620 0.724 -6.113 1.00 0.00 C ATOM 303 ND1 HIS A 20 0.124 -0.429 -6.080 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.676 0.545 -5.251 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.475 -1.277 -5.227 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.582 -0.735 -4.693 1.00 0.00 N ATOM 0 H HIS A 20 1.191 0.788 -8.491 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.543 1.450 -8.473 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.792 2.194 -6.738 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.817 2.822 -6.440 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.978 -0.610 -6.608 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.448 1.270 -5.040 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.112 -2.269 -5.000 1.00 0.00 H new ATOM 314 N ALA A 21 0.484 3.883 -9.415 1.00 0.00 N ATOM 315 CA ALA A 21 0.515 5.178 -10.082 1.00 0.00 C ATOM 316 C ALA A 21 -0.300 5.179 -11.387 1.00 0.00 C ATOM 317 O ALA A 21 -1.209 5.976 -11.550 1.00 0.00 O ATOM 318 CB ALA A 21 1.961 5.623 -10.312 1.00 0.00 C ATOM 0 H ALA A 21 1.401 3.458 -9.281 1.00 0.00 H new ATOM 0 HA ALA A 21 0.036 5.904 -9.425 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.968 6.592 -10.811 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.473 5.705 -9.353 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.473 4.890 -10.936 1.00 0.00 H new ATOM 324 N GLU A 22 0.002 4.291 -12.325 1.00 0.00 N ATOM 325 CA GLU A 22 -0.574 4.280 -13.664 1.00 0.00 C ATOM 326 C GLU A 22 -2.042 3.848 -13.604 1.00 0.00 C ATOM 327 O GLU A 22 -2.895 4.432 -14.269 1.00 0.00 O ATOM 328 CB GLU A 22 0.301 3.442 -14.621 1.00 0.00 C ATOM 329 CG GLU A 22 0.363 1.937 -14.312 1.00 0.00 C ATOM 330 CD GLU A 22 1.569 1.250 -14.949 1.00 0.00 C ATOM 331 OE1 GLU A 22 1.882 1.599 -16.105 1.00 0.00 O ATOM 332 OE2 GLU A 22 2.170 0.382 -14.270 1.00 0.00 O ATOM 0 H GLU A 22 0.673 3.538 -12.172 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.578 5.287 -14.080 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.074 3.572 -15.636 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.315 3.841 -14.602 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.398 1.794 -13.232 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.550 1.460 -14.667 1.00 0.00 H new ATOM 339 N LYS A 23 -2.338 2.840 -12.782 1.00 0.00 N ATOM 340 CA LYS A 23 -3.681 2.368 -12.513 1.00 0.00 C ATOM 341 C LYS A 23 -4.550 3.478 -11.914 1.00 0.00 C ATOM 342 O LYS A 23 -5.666 3.699 -12.376 1.00 0.00 O ATOM 343 CB LYS A 23 -3.591 1.176 -11.547 1.00 0.00 C ATOM 344 CG LYS A 23 -2.792 0.002 -12.140 1.00 0.00 C ATOM 345 CD LYS A 23 -3.676 -0.904 -12.990 1.00 0.00 C ATOM 346 CE LYS A 23 -4.384 -1.925 -12.085 1.00 0.00 C ATOM 347 NZ LYS A 23 -5.263 -2.855 -12.817 1.00 0.00 N ATOM 0 H LYS A 23 -1.623 2.320 -12.274 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.150 2.060 -13.448 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.122 1.499 -10.618 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.596 0.838 -11.296 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.974 0.388 -12.748 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.344 -0.578 -11.334 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.412 -0.309 -13.530 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.074 -1.421 -13.737 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.633 -2.499 -11.543 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.974 -1.390 -11.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.707 -3.514 -12.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.001 -2.317 -13.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.702 -3.391 -13.509 1.00 0.00 H new ATOM 361 N LEU A 24 -4.071 4.118 -10.842 1.00 0.00 N ATOM 362 CA LEU A 24 -4.892 4.992 -10.010 1.00 0.00 C ATOM 363 C LEU A 24 -4.713 6.465 -10.386 1.00 0.00 C ATOM 364 O LEU A 24 -5.697 7.192 -10.500 1.00 0.00 O ATOM 365 CB LEU A 24 -4.578 4.768 -8.525 1.00 0.00 C ATOM 366 CG LEU A 24 -4.596 3.288 -8.101 1.00 0.00 C ATOM 367 CD1 LEU A 24 -3.968 3.152 -6.715 1.00 0.00 C ATOM 368 CD2 LEU A 24 -6.018 2.725 -8.082 1.00 0.00 C ATOM 0 H LEU A 24 -3.103 4.042 -10.530 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.936 4.735 -10.190 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.597 5.187 -8.304 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.302 5.317 -7.923 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.022 2.717 -8.831 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.979 2.105 -6.412 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.939 3.510 -6.745 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.537 3.744 -5.998 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.991 1.679 -7.778 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.625 3.292 -7.376 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.453 2.802 -9.078 1.00 0.00 H new ATOM 380 N GLY A 25 -3.466 6.916 -10.555 1.00 0.00 N ATOM 381 CA GLY A 25 -3.120 8.259 -10.987 1.00 0.00 C ATOM 382 C GLY A 25 -1.823 8.664 -10.299 1.00 0.00 C ATOM 383 O GLY A 25 -0.749 8.638 -10.895 1.00 0.00 O ATOM 0 H GLY A 25 -2.648 6.331 -10.387 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.001 8.291 -12.070 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.918 8.957 -10.734 1.00 0.00 H new ATOM 387 N CYS A 26 -1.950 9.006 -9.018 1.00 0.00 N ATOM 388 CA CYS A 26 -0.888 9.421 -8.102 1.00 0.00 C ATOM 389 C CYS A 26 -1.564 9.850 -6.804 1.00 0.00 C ATOM 390 O CYS A 26 -1.218 9.411 -5.704 1.00 0.00 O ATOM 391 CB CYS A 26 -0.074 10.577 -8.658 1.00 0.00 C ATOM 392 SG CYS A 26 1.620 10.519 -8.023 1.00 0.00 S ATOM 0 H CYS A 26 -2.862 9.000 -8.560 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.196 8.593 -7.948 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.063 10.531 -9.747 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.540 11.523 -8.383 1.00 0.00 H new ATOM 0 HG CYS A 26 2.301 11.513 -8.511 1.00 0.00 H new ATOM 397 N ASP A 27 -2.589 10.682 -6.999 1.00 0.00 N ATOM 398 CA ASP A 27 -3.406 11.392 -6.024 1.00 0.00 C ATOM 399 C ASP A 27 -3.844 10.411 -4.948 1.00 0.00 C ATOM 400 O ASP A 27 -3.791 10.684 -3.753 1.00 0.00 O ATOM 401 CB ASP A 27 -4.653 11.975 -6.726 1.00 0.00 C ATOM 402 CG ASP A 27 -4.402 12.529 -8.127 1.00 0.00 C ATOM 403 OD1 ASP A 27 -3.964 11.712 -8.974 1.00 0.00 O ATOM 404 OD2 ASP A 27 -4.657 13.734 -8.332 1.00 0.00 O ATOM 0 H ASP A 27 -2.896 10.895 -7.948 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.832 12.204 -5.577 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.413 11.197 -6.790 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.063 12.771 -6.104 1.00 0.00 H new ATOM 409 N ALA A 28 -4.241 9.237 -5.440 1.00 0.00 N ATOM 410 CA ALA A 28 -4.672 8.067 -4.706 1.00 0.00 C ATOM 411 C ALA A 28 -3.839 7.794 -3.451 1.00 0.00 C ATOM 412 O ALA A 28 -4.383 7.308 -2.460 1.00 0.00 O ATOM 413 CB ALA A 28 -4.626 6.880 -5.668 1.00 0.00 C ATOM 0 H ALA A 28 -4.268 9.076 -6.447 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.684 8.237 -4.338 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.946 5.977 -5.147 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -5.292 7.068 -6.510 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.608 6.747 -6.033 1.00 0.00 H new ATOM 419 N CYS A 29 -2.535 8.084 -3.503 1.00 0.00 N ATOM 420 CA CYS A 29 -1.659 8.035 -2.338 1.00 0.00 C ATOM 421 C CYS A 29 -1.088 9.424 -2.045 1.00 0.00 C ATOM 422 O CYS A 29 -1.087 9.878 -0.902 1.00 0.00 O ATOM 423 CB CYS A 29 -0.546 7.048 -2.571 1.00 0.00 C ATOM 424 SG CYS A 29 -1.192 5.390 -2.938 1.00 0.00 S ATOM 0 H CYS A 29 -2.059 8.360 -4.362 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.239 7.711 -1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.076 7.389 -3.399 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.093 7.004 -1.689 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.201 4.572 -3.134 1.00 0.00 H new ATOM 429 N HIS A 30 -0.549 10.090 -3.067 1.00 0.00 N ATOM 430 CA HIS A 30 0.206 11.319 -2.903 1.00 0.00 C ATOM 431 C HIS A 30 -0.689 12.518 -3.181 1.00 0.00 C ATOM 432 O HIS A 30 -0.550 13.157 -4.221 1.00 0.00 O ATOM 433 CB HIS A 30 1.416 11.295 -3.836 1.00 0.00 C ATOM 434 CG HIS A 30 2.415 10.234 -3.474 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.242 10.242 -2.380 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.838 9.236 -4.290 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.147 9.249 -2.546 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.942 8.616 -3.707 1.00 0.00 N ATOM 0 H HIS A 30 -0.628 9.784 -4.037 1.00 0.00 H new ATOM 0 HA HIS A 30 0.564 11.403 -1.877 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.076 11.132 -4.859 1.00 0.00 H new ATOM 0 HB3 HIS A 30 1.905 12.269 -3.814 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.392 8.966 -5.236 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.926 9.002 -1.840 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.483 7.839 -4.087 1.00 0.00 H new ATOM 446 N GLU A 31 -1.567 12.828 -2.228 1.00 0.00 N ATOM 447 CA GLU A 31 -2.566 13.888 -2.354 1.00 0.00 C ATOM 448 C GLU A 31 -1.929 15.210 -2.778 1.00 0.00 C ATOM 449 O GLU A 31 -2.190 15.748 -3.850 1.00 0.00 O ATOM 450 CB GLU A 31 -3.289 14.090 -1.010 1.00 0.00 C ATOM 451 CG GLU A 31 -4.081 12.846 -0.608 1.00 0.00 C ATOM 452 CD GLU A 31 -5.559 13.169 -0.406 1.00 0.00 C ATOM 453 OE1 GLU A 31 -6.183 13.608 -1.394 1.00 0.00 O ATOM 454 OE2 GLU A 31 -6.023 13.011 0.743 1.00 0.00 O ATOM 0 H GLU A 31 -1.605 12.342 -1.332 1.00 0.00 H new ATOM 0 HA GLU A 31 -3.276 13.582 -3.122 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.560 14.325 -0.235 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.963 14.944 -1.083 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.976 12.081 -1.378 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.668 12.431 0.312 1.00 0.00 H new ATOM 461 N GLY A 32 -1.120 15.749 -1.870 1.00 0.00 N ATOM 462 CA GLY A 32 -0.527 17.068 -2.011 1.00 0.00 C ATOM 463 C GLY A 32 0.670 17.024 -2.953 1.00 0.00 C ATOM 464 O GLY A 32 0.697 17.701 -3.978 1.00 0.00 O ATOM 0 H GLY A 32 -0.857 15.273 -1.007 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.271 17.767 -2.393 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.214 17.437 -1.034 1.00 0.00 H new ATOM 468 N THR A 33 1.688 16.247 -2.578 1.00 0.00 N ATOM 469 CA THR A 33 2.926 16.100 -3.327 1.00 0.00 C ATOM 470 C THR A 33 3.679 14.905 -2.724 1.00 0.00 C ATOM 471 O THR A 33 3.564 14.677 -1.517 1.00 0.00 O ATOM 472 CB THR A 33 3.734 17.414 -3.268 1.00 0.00 C ATOM 473 OG1 THR A 33 4.897 17.323 -4.060 1.00 0.00 O ATOM 474 CG2 THR A 33 4.142 17.809 -1.845 1.00 0.00 C ATOM 0 H THR A 33 1.668 15.691 -1.723 1.00 0.00 H new ATOM 0 HA THR A 33 2.744 15.905 -4.384 1.00 0.00 H new ATOM 0 HB THR A 33 3.068 18.186 -3.654 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.394 18.166 -4.010 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.707 18.741 -1.874 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.249 17.945 -1.235 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.761 17.023 -1.413 1.00 0.00 H new ATOM 482 N PRO A 34 4.394 14.099 -3.522 1.00 0.00 N ATOM 483 CA PRO A 34 5.153 12.968 -3.017 1.00 0.00 C ATOM 484 C PRO A 34 6.471 13.407 -2.383 1.00 0.00 C ATOM 485 O PRO A 34 7.288 14.056 -3.032 1.00 0.00 O ATOM 486 CB PRO A 34 5.413 12.069 -4.217 1.00 0.00 C ATOM 487 CG PRO A 34 5.376 13.022 -5.398 1.00 0.00 C ATOM 488 CD PRO A 34 4.413 14.128 -4.974 1.00 0.00 C ATOM 0 HA PRO A 34 4.598 12.452 -2.234 1.00 0.00 H new ATOM 0 HB2 PRO A 34 6.377 11.566 -4.139 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.654 11.292 -4.306 1.00 0.00 H new ATOM 0 HG2 PRO A 34 6.367 13.421 -5.616 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.029 12.520 -6.301 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.746 15.099 -5.342 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.417 13.957 -5.382 1.00 0.00 H new ATOM 496 N ALA A 35 6.703 12.997 -1.132 1.00 0.00 N ATOM 497 CA ALA A 35 7.957 13.222 -0.426 1.00 0.00 C ATOM 498 C ALA A 35 8.124 12.133 0.637 1.00 0.00 C ATOM 499 O ALA A 35 8.316 12.437 1.811 1.00 0.00 O ATOM 500 CB ALA A 35 7.942 14.632 0.175 1.00 0.00 C ATOM 0 H ALA A 35 6.011 12.492 -0.578 1.00 0.00 H new ATOM 0 HA ALA A 35 8.811 13.161 -1.101 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.877 14.811 0.706 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.832 15.366 -0.623 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.107 14.723 0.870 1.00 0.00 H new ATOM 506 N LYS A 36 8.012 10.870 0.201 1.00 0.00 N ATOM 507 CA LYS A 36 7.823 9.682 1.030 1.00 0.00 C ATOM 508 C LYS A 36 6.481 9.715 1.773 1.00 0.00 C ATOM 509 O LYS A 36 6.053 10.758 2.256 1.00 0.00 O ATOM 510 CB LYS A 36 8.994 9.434 2.004 1.00 0.00 C ATOM 511 CG LYS A 36 10.076 8.527 1.396 1.00 0.00 C ATOM 512 CD LYS A 36 11.027 7.944 2.452 1.00 0.00 C ATOM 513 CE LYS A 36 10.260 7.079 3.470 1.00 0.00 C ATOM 514 NZ LYS A 36 10.812 5.719 3.618 1.00 0.00 N ATOM 0 H LYS A 36 8.054 10.643 -0.793 1.00 0.00 H new ATOM 0 HA LYS A 36 7.806 8.836 0.342 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.439 10.389 2.285 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.613 8.979 2.918 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.597 7.711 0.855 1.00 0.00 H new ATOM 0 HG3 LYS A 36 10.654 9.096 0.668 1.00 0.00 H new ATOM 0 HD2 LYS A 36 11.794 7.343 1.963 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.540 8.754 2.971 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.273 7.576 4.440 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.217 7.008 3.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.251 5.191 4.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.776 5.228 2.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.799 5.778 3.940 1.00 0.00 H new ATOM 528 N ILE A 37 5.812 8.558 1.869 1.00 0.00 N ATOM 529 CA ILE A 37 4.647 8.405 2.746 1.00 0.00 C ATOM 530 C ILE A 37 5.097 7.871 4.101 1.00 0.00 C ATOM 531 O ILE A 37 4.567 8.254 5.138 1.00 0.00 O ATOM 532 CB ILE A 37 3.586 7.486 2.116 1.00 0.00 C ATOM 533 CG1 ILE A 37 3.471 7.801 0.621 1.00 0.00 C ATOM 534 CG2 ILE A 37 2.245 7.659 2.844 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.255 7.182 -0.067 1.00 0.00 C ATOM 0 H ILE A 37 6.059 7.716 1.350 1.00 0.00 H new ATOM 0 HA ILE A 37 4.183 9.382 2.884 1.00 0.00 H new ATOM 0 HB ILE A 37 3.881 6.442 2.221 1.00 0.00 H new ATOM 0 HG12 ILE A 37 3.433 8.883 0.493 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.373 7.452 0.119 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.499 7.005 2.392 1.00 0.00 H new ATOM 0 HG22 ILE A 37 2.366 7.400 3.896 1.00 0.00 H new ATOM 0 HG23 ILE A 37 1.917 8.695 2.761 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.254 7.457 -1.122 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.298 6.097 0.025 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.344 7.550 0.404 1.00 0.00 H new ATOM 547 N ALA A 38 6.080 6.969 4.051 1.00 0.00 N ATOM 548 CA ALA A 38 6.597 6.202 5.175 1.00 0.00 C ATOM 549 C ALA A 38 5.521 5.249 5.685 1.00 0.00 C ATOM 550 O ALA A 38 4.885 5.472 6.713 1.00 0.00 O ATOM 551 CB ALA A 38 7.176 7.117 6.255 1.00 0.00 C ATOM 0 H ALA A 38 6.558 6.746 3.178 1.00 0.00 H new ATOM 0 HA ALA A 38 7.435 5.587 4.845 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.553 6.513 7.080 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.991 7.706 5.834 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.397 7.785 6.622 1.00 0.00 H new ATOM 557 N ILE A 39 5.291 4.193 4.905 1.00 0.00 N ATOM 558 CA ILE A 39 4.343 3.158 5.259 1.00 0.00 C ATOM 559 C ILE A 39 5.004 2.215 6.261 1.00 0.00 C ATOM 560 O ILE A 39 5.865 1.411 5.910 1.00 0.00 O ATOM 561 CB ILE A 39 3.855 2.457 3.992 1.00 0.00 C ATOM 562 CG1 ILE A 39 3.102 3.466 3.106 1.00 0.00 C ATOM 563 CG2 ILE A 39 3.008 1.221 4.317 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.736 3.943 3.609 1.00 0.00 C ATOM 0 H ILE A 39 5.760 4.039 4.013 1.00 0.00 H new ATOM 0 HA ILE A 39 3.458 3.574 5.740 1.00 0.00 H new ATOM 0 HB ILE A 39 4.717 2.089 3.436 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.738 4.341 2.971 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.964 3.017 2.122 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.680 0.751 3.390 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.604 0.513 4.892 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.137 1.520 4.900 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.312 4.649 2.895 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.068 3.088 3.714 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.855 4.432 4.576 1.00 0.00 H new ATOM 576 N ASP A 40 4.533 2.326 7.499 1.00 0.00 N ATOM 577 CA ASP A 40 4.925 1.545 8.663 1.00 0.00 C ATOM 578 C ASP A 40 3.676 0.802 9.114 1.00 0.00 C ATOM 579 O ASP A 40 2.577 1.140 8.685 1.00 0.00 O ATOM 580 CB ASP A 40 5.357 2.456 9.826 1.00 0.00 C ATOM 581 CG ASP A 40 6.634 3.262 9.615 1.00 0.00 C ATOM 582 OD1 ASP A 40 7.126 3.329 8.469 1.00 0.00 O ATOM 583 OD2 ASP A 40 7.099 3.799 10.642 1.00 0.00 O ATOM 0 H ASP A 40 3.816 3.014 7.730 1.00 0.00 H new ATOM 0 HA ASP A 40 5.755 0.888 8.404 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.544 3.151 10.036 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.485 1.838 10.715 1.00 0.00 H new ATOM 588 N LYS A 41 3.811 -0.144 10.045 1.00 0.00 N ATOM 589 CA LYS A 41 2.706 -0.911 10.604 1.00 0.00 C ATOM 590 C LYS A 41 1.484 -0.037 10.923 1.00 0.00 C ATOM 591 O LYS A 41 0.418 -0.207 10.335 1.00 0.00 O ATOM 592 CB LYS A 41 3.226 -1.751 11.779 1.00 0.00 C ATOM 593 CG LYS A 41 4.023 -1.005 12.867 1.00 0.00 C ATOM 594 CD LYS A 41 3.229 -0.899 14.178 1.00 0.00 C ATOM 595 CE LYS A 41 3.964 -0.048 15.227 1.00 0.00 C ATOM 596 NZ LYS A 41 5.271 -0.621 15.616 1.00 0.00 N ATOM 0 H LYS A 41 4.716 -0.401 10.438 1.00 0.00 H new ATOM 0 HA LYS A 41 2.323 -1.606 9.857 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.373 -2.235 12.254 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.858 -2.543 11.377 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.963 -1.525 13.051 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.276 -0.006 12.513 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.251 -0.461 13.976 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.054 -1.898 14.578 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.116 0.956 14.832 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.337 0.050 16.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.707 -0.026 16.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.132 -1.582 15.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.895 -0.659 14.785 1.00 0.00 H new ATOM 610 N LYS A 42 1.637 0.952 11.803 1.00 0.00 N ATOM 611 CA LYS A 42 0.557 1.834 12.206 1.00 0.00 C ATOM 612 C LYS A 42 0.016 2.693 11.046 1.00 0.00 C ATOM 613 O LYS A 42 -1.055 3.281 11.170 1.00 0.00 O ATOM 614 CB LYS A 42 1.066 2.668 13.392 1.00 0.00 C ATOM 615 CG LYS A 42 -0.037 3.595 13.891 1.00 0.00 C ATOM 616 CD LYS A 42 0.262 4.185 15.275 1.00 0.00 C ATOM 617 CE LYS A 42 -0.923 5.014 15.796 1.00 0.00 C ATOM 618 NZ LYS A 42 -1.245 6.159 14.918 1.00 0.00 N ATOM 0 H LYS A 42 2.526 1.160 12.257 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.308 1.246 12.514 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.390 2.009 14.197 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.934 3.253 13.089 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.173 4.407 13.177 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -0.977 3.045 13.931 1.00 0.00 H new ATOM 0 HD2 LYS A 42 0.482 3.380 15.976 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.152 4.812 15.221 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.799 4.372 15.886 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -0.693 5.381 16.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.969 6.751 15.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.387 6.724 14.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.605 5.808 14.008 1.00 0.00 H new ATOM 632 N SER A 43 0.736 2.764 9.928 1.00 0.00 N ATOM 633 CA SER A 43 0.428 3.577 8.759 1.00 0.00 C ATOM 634 C SER A 43 0.284 2.726 7.491 1.00 0.00 C ATOM 635 O SER A 43 0.456 3.200 6.374 1.00 0.00 O ATOM 636 CB SER A 43 1.596 4.525 8.601 1.00 0.00 C ATOM 637 OG SER A 43 1.589 5.487 9.641 1.00 0.00 O ATOM 0 H SER A 43 1.595 2.227 9.810 1.00 0.00 H new ATOM 0 HA SER A 43 -0.521 4.095 8.896 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.532 3.967 8.618 1.00 0.00 H new ATOM 0 HB3 SER A 43 1.541 5.024 7.634 1.00 0.00 H new ATOM 0 HG SER A 43 2.350 6.094 9.530 1.00 0.00 H new ATOM 643 N ALA A 44 -0.028 1.458 7.700 1.00 0.00 N ATOM 644 CA ALA A 44 -0.270 0.400 6.736 1.00 0.00 C ATOM 645 C ALA A 44 -1.570 -0.273 7.151 1.00 0.00 C ATOM 646 O ALA A 44 -2.529 -0.378 6.381 1.00 0.00 O ATOM 647 CB ALA A 44 0.858 -0.625 6.818 1.00 0.00 C ATOM 0 H ALA A 44 -0.128 1.108 8.653 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.323 0.794 5.721 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.679 -1.421 6.095 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.808 -0.139 6.595 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.893 -1.048 7.822 1.00 0.00 H new ATOM 653 N HIS A 45 -1.561 -0.708 8.413 1.00 0.00 N ATOM 654 CA HIS A 45 -2.588 -1.541 9.017 1.00 0.00 C ATOM 655 C HIS A 45 -3.712 -0.726 9.648 1.00 0.00 C ATOM 656 O HIS A 45 -4.711 -1.310 10.066 1.00 0.00 O ATOM 657 CB HIS A 45 -1.985 -2.526 10.031 1.00 0.00 C ATOM 658 CG HIS A 45 -1.698 -3.875 9.432 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.575 -4.933 9.396 1.00 0.00 N ATOM 660 CD2 HIS A 45 -0.540 -4.275 8.822 1.00 0.00 C ATOM 661 CE1 HIS A 45 -1.955 -5.943 8.769 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.709 -5.600 8.405 1.00 0.00 N ATOM 0 H HIS A 45 -0.808 -0.478 9.061 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.034 -2.116 8.206 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.062 -2.108 10.432 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.672 -2.644 10.869 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.347 -3.674 8.686 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.401 -6.909 8.581 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.026 -6.185 7.924 1.00 0.00 H new ATOM 670 N LYS A 46 -3.585 0.599 9.727 1.00 0.00 N ATOM 671 CA LYS A 46 -4.673 1.430 10.211 1.00 0.00 C ATOM 672 C LYS A 46 -5.649 1.658 9.049 1.00 0.00 C ATOM 673 O LYS A 46 -6.684 0.994 8.996 1.00 0.00 O ATOM 674 CB LYS A 46 -4.094 2.680 10.891 1.00 0.00 C ATOM 675 CG LYS A 46 -5.076 3.439 11.798 1.00 0.00 C ATOM 676 CD LYS A 46 -5.964 4.388 10.995 1.00 0.00 C ATOM 677 CE LYS A 46 -6.851 5.292 11.859 1.00 0.00 C ATOM 678 NZ LYS A 46 -7.745 6.110 11.013 1.00 0.00 N ATOM 0 H LYS A 46 -2.743 1.111 9.463 1.00 0.00 H new ATOM 0 HA LYS A 46 -5.266 0.958 10.995 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.229 2.385 11.484 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.734 3.361 10.120 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.699 2.726 12.338 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.519 4.005 12.545 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.333 5.013 10.363 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.599 3.801 10.331 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.444 4.683 12.541 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -6.228 5.942 12.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.522 7.117 11.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.609 5.853 10.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.734 5.936 11.284 1.00 0.00 H new ATOM 692 N ASP A 47 -5.313 2.557 8.118 1.00 0.00 N ATOM 693 CA ASP A 47 -6.188 3.002 7.033 1.00 0.00 C ATOM 694 C ASP A 47 -5.380 3.457 5.815 1.00 0.00 C ATOM 695 O ASP A 47 -5.745 4.411 5.133 1.00 0.00 O ATOM 696 CB ASP A 47 -7.102 4.134 7.523 1.00 0.00 C ATOM 697 CG ASP A 47 -6.336 5.354 8.026 1.00 0.00 C ATOM 698 OD1 ASP A 47 -5.087 5.318 8.023 1.00 0.00 O ATOM 699 OD2 ASP A 47 -7.022 6.242 8.583 1.00 0.00 O ATOM 0 H ASP A 47 -4.398 3.007 8.100 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.803 2.156 6.726 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.761 4.437 6.709 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.738 3.757 8.324 1.00 0.00 H new ATOM 704 N ALA A 48 -4.303 2.733 5.517 1.00 0.00 N ATOM 705 CA ALA A 48 -3.467 2.986 4.353 1.00 0.00 C ATOM 706 C ALA A 48 -3.731 1.903 3.307 1.00 0.00 C ATOM 707 O ALA A 48 -4.544 2.090 2.405 1.00 0.00 O ATOM 708 CB ALA A 48 -2.010 3.062 4.807 1.00 0.00 C ATOM 0 H ALA A 48 -3.986 1.947 6.085 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.703 3.939 3.880 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.370 3.251 3.945 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.896 3.871 5.529 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.724 2.118 5.271 1.00 0.00 H new ATOM 714 N CYS A 49 -3.069 0.753 3.430 1.00 0.00 N ATOM 715 CA CYS A 49 -3.241 -0.339 2.486 1.00 0.00 C ATOM 716 C CYS A 49 -4.605 -0.999 2.727 1.00 0.00 C ATOM 717 O CYS A 49 -5.461 -1.044 1.840 1.00 0.00 O ATOM 718 CB CYS A 49 -2.113 -1.340 2.587 1.00 0.00 C ATOM 719 SG CYS A 49 -0.440 -0.647 2.785 1.00 0.00 S ATOM 0 H CYS A 49 -2.406 0.558 4.180 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.213 0.058 1.471 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.314 -1.998 3.432 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.123 -1.960 1.691 1.00 0.00 H new ATOM 0 HG CYS A 49 0.425 -1.615 2.860 1.00 0.00 H new ATOM 724 N LYS A 50 -4.854 -1.516 3.935 1.00 0.00 N ATOM 725 CA LYS A 50 -6.102 -2.216 4.238 1.00 0.00 C ATOM 726 C LYS A 50 -7.262 -1.252 4.528 1.00 0.00 C ATOM 727 O LYS A 50 -7.967 -1.391 5.529 1.00 0.00 O ATOM 728 CB LYS A 50 -5.913 -3.282 5.328 1.00 0.00 C ATOM 729 CG LYS A 50 -5.101 -2.800 6.534 1.00 0.00 C ATOM 730 CD LYS A 50 -5.677 -3.359 7.842 1.00 0.00 C ATOM 731 CE LYS A 50 -6.915 -2.553 8.278 1.00 0.00 C ATOM 732 NZ LYS A 50 -7.053 -2.495 9.747 1.00 0.00 N ATOM 0 H LYS A 50 -4.204 -1.461 4.719 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.391 -2.755 3.335 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.893 -3.614 5.671 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.417 -4.149 4.892 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.062 -3.113 6.426 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.104 -1.711 6.567 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.947 -4.407 7.708 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.919 -3.323 8.624 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -6.846 -1.540 7.881 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.810 -3.003 7.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -7.917 -1.972 9.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.112 -3.461 10.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.227 -2.011 10.154 1.00 0.00 H new ATOM 746 N THR A 51 -7.507 -0.325 3.600 1.00 0.00 N ATOM 747 CA THR A 51 -8.795 0.339 3.450 1.00 0.00 C ATOM 748 C THR A 51 -9.185 0.290 1.972 1.00 0.00 C ATOM 749 O THR A 51 -10.190 -0.326 1.618 1.00 0.00 O ATOM 750 CB THR A 51 -8.802 1.739 4.090 1.00 0.00 C ATOM 751 OG1 THR A 51 -10.110 2.263 4.059 1.00 0.00 O ATOM 752 CG2 THR A 51 -7.850 2.756 3.455 1.00 0.00 C ATOM 0 H THR A 51 -6.807 -0.014 2.927 1.00 0.00 H new ATOM 0 HA THR A 51 -9.572 -0.185 4.007 1.00 0.00 H new ATOM 0 HB THR A 51 -8.442 1.588 5.108 1.00 0.00 H new ATOM 0 HG1 THR A 51 -10.115 3.154 4.468 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.932 3.708 3.979 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.826 2.390 3.526 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.113 2.895 2.406 1.00 0.00 H new ATOM 760 N CYS A 52 -8.338 0.838 1.097 1.00 0.00 N ATOM 761 CA CYS A 52 -8.532 0.821 -0.345 1.00 0.00 C ATOM 762 C CYS A 52 -8.998 -0.542 -0.844 1.00 0.00 C ATOM 763 O CYS A 52 -10.056 -0.658 -1.460 1.00 0.00 O ATOM 764 CB CYS A 52 -7.239 1.163 -1.022 1.00 0.00 C ATOM 765 SG CYS A 52 -7.134 2.933 -1.377 1.00 0.00 S ATOM 0 H CYS A 52 -7.482 1.314 1.383 1.00 0.00 H new ATOM 0 HA CYS A 52 -9.304 1.553 -0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.404 0.867 -0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -7.151 0.598 -1.950 1.00 0.00 H new ATOM 0 HG CYS A 52 -6.002 3.192 -1.960 1.00 0.00 H new ATOM 770 N HIS A 53 -8.200 -1.581 -0.593 1.00 0.00 N ATOM 771 CA HIS A 53 -8.484 -2.884 -1.172 1.00 0.00 C ATOM 772 C HIS A 53 -9.786 -3.468 -0.614 1.00 0.00 C ATOM 773 O HIS A 53 -10.341 -4.360 -1.246 1.00 0.00 O ATOM 774 CB HIS A 53 -7.317 -3.872 -1.032 1.00 0.00 C ATOM 775 CG HIS A 53 -5.958 -3.268 -1.253 1.00 0.00 C ATOM 776 ND1 HIS A 53 -5.245 -2.642 -0.267 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.281 -3.091 -2.435 1.00 0.00 C ATOM 778 CE1 HIS A 53 -4.168 -2.107 -0.846 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.135 -2.343 -2.160 1.00 0.00 N ATOM 0 H HIS A 53 -7.368 -1.543 -0.003 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.616 -2.723 -2.242 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.347 -4.312 -0.035 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.459 -4.685 -1.743 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -5.490 -2.593 0.722 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -5.581 -3.464 -3.403 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.412 -1.549 -0.314 1.00 0.00 H new ATOM 787 N LYS A 54 -10.282 -2.998 0.545 1.00 0.00 N ATOM 788 CA LYS A 54 -11.612 -3.382 1.009 1.00 0.00 C ATOM 789 C LYS A 54 -12.651 -2.833 0.039 1.00 0.00 C ATOM 790 O LYS A 54 -13.518 -3.569 -0.427 1.00 0.00 O ATOM 791 CB LYS A 54 -11.926 -2.860 2.415 1.00 0.00 C ATOM 792 CG LYS A 54 -10.997 -3.394 3.508 1.00 0.00 C ATOM 793 CD LYS A 54 -11.504 -2.826 4.841 1.00 0.00 C ATOM 794 CE LYS A 54 -10.826 -3.486 6.045 1.00 0.00 C ATOM 795 NZ LYS A 54 -11.385 -2.972 7.313 1.00 0.00 N ATOM 0 H LYS A 54 -9.783 -2.360 1.165 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.639 -4.471 1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.870 -1.771 2.407 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -12.953 -3.124 2.667 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -11.006 -4.484 3.524 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.968 -3.087 3.324 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.324 -1.751 4.868 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -12.582 -2.970 4.909 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -10.960 -4.567 5.996 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -9.753 -3.296 6.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -10.910 -3.434 8.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.235 -1.944 7.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -12.404 -3.175 7.351 1.00 0.00 H new ATOM 809 N SER A 55 -12.547 -1.544 -0.291 1.00 0.00 N ATOM 810 CA SER A 55 -13.461 -0.870 -1.204 1.00 0.00 C ATOM 811 C SER A 55 -13.136 -1.235 -2.660 1.00 0.00 C ATOM 812 O SER A 55 -13.107 -0.359 -3.523 1.00 0.00 O ATOM 813 CB SER A 55 -13.372 0.644 -0.961 1.00 0.00 C ATOM 814 OG SER A 55 -14.308 1.330 -1.767 1.00 0.00 O ATOM 0 H SER A 55 -11.815 -0.935 0.075 1.00 0.00 H new ATOM 0 HA SER A 55 -14.484 -1.196 -1.018 1.00 0.00 H new ATOM 0 HB2 SER A 55 -13.560 0.861 0.090 1.00 0.00 H new ATOM 0 HB3 SER A 55 -12.365 0.996 -1.184 1.00 0.00 H new ATOM 0 HG SER A 55 -14.171 1.087 -2.706 1.00 0.00 H new ATOM 820 N ASN A 56 -12.898 -2.522 -2.926 1.00 0.00 N ATOM 821 CA ASN A 56 -12.454 -3.062 -4.204 1.00 0.00 C ATOM 822 C ASN A 56 -12.662 -4.578 -4.195 1.00 0.00 C ATOM 823 O ASN A 56 -13.253 -5.120 -5.124 1.00 0.00 O ATOM 824 CB ASN A 56 -10.968 -2.747 -4.456 1.00 0.00 C ATOM 825 CG ASN A 56 -10.710 -1.360 -5.046 1.00 0.00 C ATOM 826 OD1 ASN A 56 -10.959 -1.133 -6.225 1.00 0.00 O ATOM 827 ND2 ASN A 56 -10.165 -0.429 -4.265 1.00 0.00 N ATOM 0 H ASN A 56 -13.017 -3.247 -2.218 1.00 0.00 H new ATOM 0 HA ASN A 56 -13.036 -2.601 -5.002 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -10.425 -2.835 -3.515 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -10.559 -3.498 -5.132 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -9.947 0.492 -4.645 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -9.965 -0.637 -3.287 1.00 0.00 H new ATOM 834 N ASN A 57 -12.146 -5.270 -3.168 1.00 0.00 N ATOM 835 CA ASN A 57 -12.093 -6.732 -3.129 1.00 0.00 C ATOM 836 C ASN A 57 -12.092 -7.254 -1.684 1.00 0.00 C ATOM 837 O ASN A 57 -13.045 -7.901 -1.258 1.00 0.00 O ATOM 838 CB ASN A 57 -10.855 -7.190 -3.919 1.00 0.00 C ATOM 839 CG ASN A 57 -10.772 -8.703 -4.099 1.00 0.00 C ATOM 840 OD1 ASN A 57 -11.521 -9.465 -3.502 1.00 0.00 O ATOM 841 ND2 ASN A 57 -9.855 -9.155 -4.949 1.00 0.00 N ATOM 0 H ASN A 57 -11.753 -4.825 -2.339 1.00 0.00 H new ATOM 0 HA ASN A 57 -12.985 -7.151 -3.593 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -10.864 -6.716 -4.900 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.958 -6.844 -3.406 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -9.764 -10.157 -5.116 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -9.242 -8.500 -5.434 1.00 0.00 H new ATOM 848 N GLY A 58 -11.043 -6.936 -0.917 1.00 0.00 N ATOM 849 CA GLY A 58 -10.928 -7.246 0.503 1.00 0.00 C ATOM 850 C GLY A 58 -10.102 -8.511 0.784 1.00 0.00 C ATOM 851 O GLY A 58 -10.440 -9.581 0.280 1.00 0.00 O ATOM 0 H GLY A 58 -10.229 -6.441 -1.283 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -10.471 -6.400 1.017 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -11.926 -7.372 0.922 1.00 0.00 H new ATOM 855 N PRO A 59 -9.032 -8.430 1.598 1.00 0.00 N ATOM 856 CA PRO A 59 -8.291 -9.603 2.044 1.00 0.00 C ATOM 857 C PRO A 59 -9.110 -10.362 3.088 1.00 0.00 C ATOM 858 O PRO A 59 -9.975 -9.791 3.750 1.00 0.00 O ATOM 859 CB PRO A 59 -6.994 -9.052 2.641 1.00 0.00 C ATOM 860 CG PRO A 59 -7.442 -7.714 3.231 1.00 0.00 C ATOM 861 CD PRO A 59 -8.510 -7.234 2.244 1.00 0.00 C ATOM 0 HA PRO A 59 -8.084 -10.306 1.237 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.585 -9.715 3.403 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.221 -8.923 1.883 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -7.847 -7.833 4.236 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -6.614 -7.009 3.303 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -9.303 -6.693 2.761 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -8.083 -6.550 1.510 1.00 0.00 H new ATOM 869 N THR A 60 -8.823 -11.657 3.227 1.00 0.00 N ATOM 870 CA THR A 60 -9.552 -12.572 4.090 1.00 0.00 C ATOM 871 C THR A 60 -8.576 -13.211 5.079 1.00 0.00 C ATOM 872 O THR A 60 -8.672 -13.011 6.288 1.00 0.00 O ATOM 873 CB THR A 60 -10.222 -13.631 3.202 1.00 0.00 C ATOM 874 OG1 THR A 60 -9.265 -14.158 2.299 1.00 0.00 O ATOM 875 CG2 THR A 60 -11.390 -13.035 2.410 1.00 0.00 C ATOM 0 H THR A 60 -8.055 -12.105 2.727 1.00 0.00 H new ATOM 0 HA THR A 60 -10.319 -12.051 4.663 1.00 0.00 H new ATOM 0 HB THR A 60 -10.612 -14.420 3.845 1.00 0.00 H new ATOM 0 HG1 THR A 60 -9.689 -14.836 1.732 1.00 0.00 H new ATOM 0 HG21 THR A 60 -11.843 -13.810 1.791 1.00 0.00 H new ATOM 0 HG22 THR A 60 -12.135 -12.641 3.101 1.00 0.00 H new ATOM 0 HG23 THR A 60 -11.024 -12.230 1.773 1.00 0.00 H new ATOM 883 N LYS A 61 -7.636 -13.996 4.550 1.00 0.00 N ATOM 884 CA LYS A 61 -6.659 -14.757 5.321 1.00 0.00 C ATOM 885 C LYS A 61 -5.264 -14.166 5.116 1.00 0.00 C ATOM 886 O LYS A 61 -4.363 -14.829 4.603 1.00 0.00 O ATOM 887 CB LYS A 61 -6.735 -16.243 4.933 1.00 0.00 C ATOM 888 CG LYS A 61 -8.115 -16.875 5.179 1.00 0.00 C ATOM 889 CD LYS A 61 -8.533 -16.810 6.657 1.00 0.00 C ATOM 890 CE LYS A 61 -9.778 -17.672 6.912 1.00 0.00 C ATOM 891 NZ LYS A 61 -10.218 -17.610 8.322 1.00 0.00 N ATOM 0 H LYS A 61 -7.533 -14.122 3.543 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.884 -14.689 6.385 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.480 -16.348 3.879 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -5.985 -16.796 5.499 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.860 -16.363 4.570 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.099 -17.915 4.854 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.712 -17.154 7.287 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.738 -15.776 6.936 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.589 -17.338 6.265 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -9.563 -18.707 6.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -11.061 -18.206 8.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -9.455 -17.953 8.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -10.449 -16.627 8.571 1.00 0.00 H new ATOM 905 N CYS A 62 -5.099 -12.907 5.532 1.00 0.00 N ATOM 906 CA CYS A 62 -3.890 -12.120 5.319 1.00 0.00 C ATOM 907 C CYS A 62 -3.499 -12.182 3.839 1.00 0.00 C ATOM 908 O CYS A 62 -4.331 -11.877 2.984 1.00 0.00 O ATOM 909 CB CYS A 62 -2.793 -12.545 6.278 1.00 0.00 C ATOM 910 SG CYS A 62 -3.324 -12.472 8.010 1.00 0.00 S ATOM 0 H CYS A 62 -5.823 -12.398 6.039 1.00 0.00 H new ATOM 0 HA CYS A 62 -4.072 -11.070 5.549 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -2.479 -13.561 6.039 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.924 -11.902 6.140 1.00 0.00 H new ATOM 0 HG CYS A 62 -2.346 -12.848 8.780 1.00 0.00 H new ATOM 915 N GLY A 63 -2.260 -12.564 3.521 1.00 0.00 N ATOM 916 CA GLY A 63 -1.849 -12.943 2.176 1.00 0.00 C ATOM 917 C GLY A 63 -1.557 -11.735 1.293 1.00 0.00 C ATOM 918 O GLY A 63 -0.455 -11.606 0.769 1.00 0.00 O ATOM 0 H GLY A 63 -1.505 -12.618 4.205 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.959 -13.570 2.234 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -2.633 -13.544 1.716 1.00 0.00 H new ATOM 922 N GLY A 64 -2.534 -10.839 1.149 1.00 0.00 N ATOM 923 CA GLY A 64 -2.640 -9.821 0.108 1.00 0.00 C ATOM 924 C GLY A 64 -1.447 -8.883 -0.120 1.00 0.00 C ATOM 925 O GLY A 64 -1.503 -8.067 -1.031 1.00 0.00 O ATOM 0 H GLY A 64 -3.320 -10.804 1.798 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.847 -10.329 -0.834 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.509 -9.204 0.335 1.00 0.00 H new ATOM 929 N CYS A 65 -0.406 -8.933 0.717 1.00 0.00 N ATOM 930 CA CYS A 65 0.702 -7.981 0.724 1.00 0.00 C ATOM 931 C CYS A 65 1.980 -8.708 1.164 1.00 0.00 C ATOM 932 O CYS A 65 3.012 -8.617 0.502 1.00 0.00 O ATOM 933 CB CYS A 65 0.372 -6.823 1.641 1.00 0.00 C ATOM 934 SG CYS A 65 -1.214 -6.041 1.174 1.00 0.00 S ATOM 0 H CYS A 65 -0.311 -9.659 1.427 1.00 0.00 H new ATOM 0 HA CYS A 65 0.864 -7.576 -0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.317 -7.175 2.671 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.171 -6.083 1.599 1.00 0.00 H new ATOM 0 HG CYS A 65 -1.684 -6.616 0.107 1.00 0.00 H new ATOM 939 N HIS A 66 1.914 -9.435 2.287 1.00 0.00 N ATOM 940 CA HIS A 66 3.047 -10.192 2.808 1.00 0.00 C ATOM 941 C HIS A 66 3.265 -11.461 1.997 1.00 0.00 C ATOM 942 O HIS A 66 2.385 -12.323 1.975 1.00 0.00 O ATOM 943 CB HIS A 66 2.804 -10.590 4.269 1.00 0.00 C ATOM 944 CG HIS A 66 2.714 -9.416 5.189 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.674 -8.450 5.327 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.624 -9.041 5.921 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.155 -7.499 6.133 1.00 0.00 C ATOM 948 NE2 HIS A 66 1.903 -7.819 6.514 1.00 0.00 N ATOM 0 H HIS A 66 1.071 -9.511 2.856 1.00 0.00 H new ATOM 0 HA HIS A 66 3.927 -9.553 2.738 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.881 -11.166 4.334 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.611 -11.243 4.601 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.602 -8.449 4.903 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.705 -9.599 6.021 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.675 -6.601 6.433 1.00 0.00 H new ATOM 956 N ILE A 67 4.456 -11.632 1.420 1.00 0.00 N ATOM 957 CA ILE A 67 4.778 -12.828 0.656 1.00 0.00 C ATOM 958 C ILE A 67 5.146 -13.944 1.636 1.00 0.00 C ATOM 959 O ILE A 67 6.314 -14.272 1.834 1.00 0.00 O ATOM 960 CB ILE A 67 5.851 -12.509 -0.402 1.00 0.00 C ATOM 961 CG1 ILE A 67 5.448 -11.298 -1.272 1.00 0.00 C ATOM 962 CG2 ILE A 67 6.118 -13.732 -1.295 1.00 0.00 C ATOM 963 CD1 ILE A 67 4.061 -11.417 -1.920 1.00 0.00 C ATOM 0 H ILE A 67 5.214 -10.951 1.471 1.00 0.00 H new ATOM 0 HA ILE A 67 3.922 -13.186 0.084 1.00 0.00 H new ATOM 0 HB ILE A 67 6.766 -12.254 0.132 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.472 -10.399 -0.656 1.00 0.00 H new ATOM 0 HG13 ILE A 67 6.192 -11.166 -2.057 1.00 0.00 H new ATOM 0 HG21 ILE A 67 6.879 -13.483 -2.035 1.00 0.00 H new ATOM 0 HG22 ILE A 67 6.467 -14.562 -0.681 1.00 0.00 H new ATOM 0 HG23 ILE A 67 5.198 -14.019 -1.804 1.00 0.00 H new ATOM 0 HD11 ILE A 67 3.858 -10.525 -2.512 1.00 0.00 H new ATOM 0 HD12 ILE A 67 4.035 -12.295 -2.566 1.00 0.00 H new ATOM 0 HD13 ILE A 67 3.303 -11.516 -1.143 1.00 0.00 H new ATOM 975 N LYS A 68 4.112 -14.487 2.280 1.00 0.00 N ATOM 976 CA LYS A 68 4.166 -15.747 2.996 1.00 0.00 C ATOM 977 C LYS A 68 4.178 -16.913 2.005 1.00 0.00 C ATOM 978 O LYS A 68 4.391 -18.048 2.482 1.00 0.00 O ATOM 979 CB LYS A 68 2.929 -15.885 3.884 1.00 0.00 C ATOM 980 CG LYS A 68 2.878 -14.870 5.028 1.00 0.00 C ATOM 981 CD LYS A 68 1.504 -14.840 5.719 1.00 0.00 C ATOM 982 CE LYS A 68 0.990 -16.217 6.178 1.00 0.00 C ATOM 983 NZ LYS A 68 0.381 -17.009 5.083 1.00 0.00 N ATOM 984 OXT LYS A 68 3.892 -16.664 0.812 1.00 0.00 O ATOM 0 H LYS A 68 3.193 -14.045 2.315 1.00 0.00 H new ATOM 0 HA LYS A 68 5.072 -15.765 3.602 1.00 0.00 H new ATOM 0 HB2 LYS A 68 2.036 -15.771 3.269 1.00 0.00 H new ATOM 0 HB3 LYS A 68 2.902 -16.892 4.301 1.00 0.00 H new ATOM 0 HG2 LYS A 68 3.646 -15.114 5.762 1.00 0.00 H new ATOM 0 HG3 LYS A 68 3.110 -13.878 4.641 1.00 0.00 H new ATOM 0 HD2 LYS A 68 1.561 -14.181 6.585 1.00 0.00 H new ATOM 0 HD3 LYS A 68 0.776 -14.404 5.034 1.00 0.00 H new ATOM 0 HE2 LYS A 68 1.817 -16.781 6.609 1.00 0.00 H new ATOM 0 HE3 LYS A 68 0.254 -16.077 6.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -0.526 -17.404 5.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 0.220 -16.395 4.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 1.021 -17.784 4.818 1.00 0.00 H new