USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 465 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 33 ASN : amide:sc= -0.698 K(o=-3.9,f=-13!) USER MOD Set 1.2: A 34 GLN : amide:sc= -3.18! K(o=-3.9!,f=-5.1) USER MOD Single : A 1 LYS N :NH3+ -111:sc= 0.0964 (180deg=-0.00787) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0247 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc=-0.00315 K(o=-0.0032,f=-1.2) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0384 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -145:sc= -0.756 (180deg=-2.68!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 110:sc= -0.473 USER MOD Single : A 57 THR OG1 : rot -3:sc= 0.269! USER MOD Single : A 58 TYR OH : rot 82:sc= -4.47! USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 178:sc= -1.42! (180deg=-1.51!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.294 9.933 8.804 1.00 0.00 N ATOM 2 CA LYS A 1 1.094 9.056 8.901 1.00 0.00 C ATOM 3 C LYS A 1 1.409 7.682 8.310 1.00 0.00 C ATOM 4 O LYS A 1 2.473 7.454 7.768 1.00 0.00 O ATOM 5 CB LYS A 1 -0.067 9.690 8.126 1.00 0.00 C ATOM 6 CG LYS A 1 0.176 9.541 6.621 1.00 0.00 C ATOM 7 CD LYS A 1 -0.863 8.587 6.024 1.00 0.00 C ATOM 8 CE LYS A 1 -2.268 9.130 6.289 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.960 9.375 4.993 1.00 0.00 N ATOM 0 H1 LYS A 1 2.673 10.109 9.756 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.019 9.466 8.223 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.028 10.838 8.365 1.00 0.00 H new ATOM 0 HA LYS A 1 0.815 8.943 9.949 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -1.006 9.211 8.402 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.159 10.744 8.387 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.113 10.514 6.134 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.181 9.159 6.441 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.700 8.480 4.952 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.756 7.595 6.464 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.837 8.419 6.888 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.209 10.055 6.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.915 9.744 5.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.420 10.069 4.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.028 8.483 4.462 1.00 0.00 H new ATOM 25 N GLU A 2 0.485 6.770 8.405 1.00 0.00 N ATOM 26 CA GLU A 2 0.707 5.407 7.848 1.00 0.00 C ATOM 27 C GLU A 2 -0.560 4.976 7.103 1.00 0.00 C ATOM 28 O GLU A 2 -1.629 5.506 7.337 1.00 0.00 O ATOM 29 CB GLU A 2 0.983 4.427 8.993 1.00 0.00 C ATOM 30 CG GLU A 2 2.002 5.035 9.958 1.00 0.00 C ATOM 31 CD GLU A 2 1.783 4.457 11.357 1.00 0.00 C ATOM 32 OE1 GLU A 2 2.314 3.394 11.624 1.00 0.00 O ATOM 33 OE2 GLU A 2 1.084 5.087 12.135 1.00 0.00 O ATOM 0 H GLU A 2 -0.423 6.911 8.848 1.00 0.00 H new ATOM 0 HA GLU A 2 1.559 5.413 7.168 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.057 4.201 9.522 1.00 0.00 H new ATOM 0 HB3 GLU A 2 1.361 3.485 8.595 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.015 4.820 9.618 1.00 0.00 H new ATOM 0 HG3 GLU A 2 1.897 6.120 9.980 1.00 0.00 H new ATOM 40 N GLY A 3 -0.467 4.025 6.211 1.00 0.00 N ATOM 41 CA GLY A 3 -1.694 3.596 5.479 1.00 0.00 C ATOM 42 C GLY A 3 -1.448 2.274 4.758 1.00 0.00 C ATOM 43 O GLY A 3 -0.325 1.839 4.596 1.00 0.00 O ATOM 0 H GLY A 3 0.391 3.534 5.961 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.523 3.487 6.178 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.982 4.362 4.759 1.00 0.00 H new ATOM 47 N TYR A 4 -2.497 1.636 4.319 1.00 0.00 N ATOM 48 CA TYR A 4 -2.346 0.343 3.598 1.00 0.00 C ATOM 49 C TYR A 4 -2.708 0.553 2.127 1.00 0.00 C ATOM 50 O TYR A 4 -3.870 0.567 1.765 1.00 0.00 O ATOM 51 CB TYR A 4 -3.293 -0.694 4.211 1.00 0.00 C ATOM 52 CG TYR A 4 -2.548 -1.537 5.221 1.00 0.00 C ATOM 53 CD1 TYR A 4 -1.324 -2.121 4.879 1.00 0.00 C ATOM 54 CD2 TYR A 4 -3.088 -1.737 6.498 1.00 0.00 C ATOM 55 CE1 TYR A 4 -0.638 -2.907 5.814 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.403 -2.522 7.433 1.00 0.00 C ATOM 57 CZ TYR A 4 -1.177 -3.108 7.090 1.00 0.00 C ATOM 58 OH TYR A 4 -0.501 -3.884 8.009 1.00 0.00 O ATOM 0 H TYR A 4 -3.459 1.958 4.430 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.318 -0.011 3.681 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.133 -0.193 4.692 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.706 -1.330 3.428 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.908 -1.966 3.895 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.033 -1.285 6.761 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.307 -3.358 5.550 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.819 -2.676 8.418 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.012 -3.921 8.845 1.00 0.00 H new ATOM 68 N LEU A 5 -1.730 0.727 1.273 1.00 0.00 N ATOM 69 CA LEU A 5 -2.036 0.940 -0.171 1.00 0.00 C ATOM 70 C LEU A 5 -3.130 -0.035 -0.601 1.00 0.00 C ATOM 71 O LEU A 5 -3.268 -1.110 -0.050 1.00 0.00 O ATOM 72 CB LEU A 5 -0.776 0.710 -1.007 1.00 0.00 C ATOM 73 CG LEU A 5 0.068 1.985 -1.007 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.551 1.622 -0.904 1.00 0.00 C ATOM 75 CD2 LEU A 5 -0.178 2.758 -2.306 1.00 0.00 C ATOM 0 H LEU A 5 -0.739 0.730 1.514 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.379 1.963 -0.325 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.201 -0.121 -0.598 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.047 0.439 -2.027 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.212 2.603 -0.154 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.149 2.533 -0.904 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.728 1.072 0.020 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.834 1.002 -1.755 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.423 3.667 -2.308 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.101 2.137 -3.157 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.233 3.020 -2.379 1.00 0.00 H new ATOM 87 N VAL A 6 -3.923 0.338 -1.566 1.00 0.00 N ATOM 88 CA VAL A 6 -5.023 -0.561 -2.016 1.00 0.00 C ATOM 89 C VAL A 6 -5.183 -0.460 -3.539 1.00 0.00 C ATOM 90 O VAL A 6 -4.925 0.567 -4.135 1.00 0.00 O ATOM 91 CB VAL A 6 -6.323 -0.129 -1.319 1.00 0.00 C ATOM 92 CG1 VAL A 6 -6.391 1.397 -1.275 1.00 0.00 C ATOM 93 CG2 VAL A 6 -7.542 -0.661 -2.080 1.00 0.00 C ATOM 0 H VAL A 6 -3.857 1.226 -2.063 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.792 -1.595 -1.758 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.329 -0.536 -0.308 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.312 1.706 -0.781 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.535 1.784 -0.722 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.374 1.791 -2.291 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.454 -0.346 -1.573 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.537 -0.266 -3.096 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.503 -1.750 -2.113 1.00 0.00 H new ATOM 103 N LYS A 7 -5.613 -1.521 -4.172 1.00 0.00 N ATOM 104 CA LYS A 7 -5.797 -1.484 -5.650 1.00 0.00 C ATOM 105 C LYS A 7 -6.511 -0.187 -6.034 1.00 0.00 C ATOM 106 O LYS A 7 -7.728 -0.100 -5.977 1.00 0.00 O ATOM 107 CB LYS A 7 -6.646 -2.680 -6.093 1.00 0.00 C ATOM 108 CG LYS A 7 -5.912 -3.449 -7.193 1.00 0.00 C ATOM 109 CD LYS A 7 -4.704 -4.170 -6.596 1.00 0.00 C ATOM 110 CE LYS A 7 -4.955 -5.678 -6.607 1.00 0.00 C ATOM 111 NZ LYS A 7 -3.814 -6.377 -5.949 1.00 0.00 N ATOM 0 H LYS A 7 -5.844 -2.410 -3.728 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.824 -1.530 -6.140 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.840 -3.336 -5.244 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.614 -2.337 -6.459 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.585 -4.169 -7.658 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.589 -2.763 -7.976 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.807 -3.936 -7.169 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.529 -3.827 -5.576 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.885 -5.906 -6.086 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.069 -6.031 -7.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.985 -7.403 -5.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.935 -6.168 -6.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.725 -6.048 -4.966 1.00 0.00 H new ATOM 125 N LYS A 8 -5.756 0.821 -6.418 1.00 0.00 N ATOM 126 CA LYS A 8 -6.365 2.134 -6.808 1.00 0.00 C ATOM 127 C LYS A 8 -7.673 1.906 -7.553 1.00 0.00 C ATOM 128 O LYS A 8 -8.706 2.411 -7.167 1.00 0.00 O ATOM 129 CB LYS A 8 -5.401 2.896 -7.716 1.00 0.00 C ATOM 130 CG LYS A 8 -4.800 4.072 -6.949 1.00 0.00 C ATOM 131 CD LYS A 8 -5.523 5.360 -7.342 1.00 0.00 C ATOM 132 CE LYS A 8 -4.647 6.164 -8.303 1.00 0.00 C ATOM 133 NZ LYS A 8 -5.513 6.961 -9.217 1.00 0.00 N ATOM 0 H LYS A 8 -4.738 0.788 -6.477 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.560 2.712 -5.905 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.609 2.232 -8.063 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.926 3.256 -8.601 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.891 3.904 -5.876 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.736 4.158 -7.169 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.477 5.125 -7.813 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.744 5.951 -6.453 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.986 6.825 -7.743 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.011 5.493 -8.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.917 7.508 -9.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.126 6.320 -9.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.101 7.612 -8.658 1.00 0.00 H new ATOM 147 N SER A 9 -7.636 1.156 -8.619 1.00 0.00 N ATOM 148 CA SER A 9 -8.881 0.894 -9.394 1.00 0.00 C ATOM 149 C SER A 9 -10.045 0.678 -8.424 1.00 0.00 C ATOM 150 O SER A 9 -10.916 1.513 -8.292 1.00 0.00 O ATOM 151 CB SER A 9 -8.687 -0.361 -10.247 1.00 0.00 C ATOM 152 OG SER A 9 -7.713 -1.200 -9.633 1.00 0.00 O ATOM 0 H SER A 9 -6.795 0.712 -8.988 1.00 0.00 H new ATOM 0 HA SER A 9 -9.100 1.745 -10.040 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.632 -0.895 -10.349 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.366 -0.086 -11.252 1.00 0.00 H new ATOM 0 HG SER A 9 -7.587 -2.006 -10.176 1.00 0.00 H new ATOM 158 N ASP A 10 -10.054 -0.433 -7.740 1.00 0.00 N ATOM 159 CA ASP A 10 -11.150 -0.720 -6.764 1.00 0.00 C ATOM 160 C ASP A 10 -11.177 -2.223 -6.499 1.00 0.00 C ATOM 161 O ASP A 10 -12.023 -2.934 -7.003 1.00 0.00 O ATOM 162 CB ASP A 10 -12.511 -0.283 -7.339 1.00 0.00 C ATOM 163 CG ASP A 10 -12.662 -0.791 -8.778 1.00 0.00 C ATOM 164 OD1 ASP A 10 -12.088 -0.184 -9.666 1.00 0.00 O ATOM 165 OD2 ASP A 10 -13.356 -1.776 -8.966 1.00 0.00 O ATOM 0 H ASP A 10 -9.344 -1.162 -7.814 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.968 -0.169 -5.841 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.319 -0.674 -6.720 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.591 0.804 -7.318 1.00 0.00 H new ATOM 170 N GLY A 11 -10.255 -2.721 -5.723 1.00 0.00 N ATOM 171 CA GLY A 11 -10.242 -4.182 -5.455 1.00 0.00 C ATOM 172 C GLY A 11 -9.697 -4.464 -4.059 1.00 0.00 C ATOM 173 O GLY A 11 -8.534 -4.767 -3.882 1.00 0.00 O ATOM 0 H GLY A 11 -9.517 -2.184 -5.267 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -11.251 -4.583 -5.546 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.629 -4.689 -6.200 1.00 0.00 H new ATOM 177 N CYS A 12 -10.536 -4.390 -3.072 1.00 0.00 N ATOM 178 CA CYS A 12 -10.095 -4.676 -1.682 1.00 0.00 C ATOM 179 C CYS A 12 -8.728 -4.025 -1.430 1.00 0.00 C ATOM 180 O CYS A 12 -8.369 -3.075 -2.086 1.00 0.00 O ATOM 181 CB CYS A 12 -9.996 -6.188 -1.525 1.00 0.00 C ATOM 182 SG CYS A 12 -11.248 -6.860 -0.363 1.00 0.00 S ATOM 0 H CYS A 12 -11.520 -4.141 -3.168 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.805 -4.271 -0.962 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.120 -6.660 -2.500 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.999 -6.448 -1.170 1.00 0.00 H new ATOM 187 N LYS A 13 -7.957 -4.528 -0.490 1.00 0.00 N ATOM 188 CA LYS A 13 -6.616 -3.902 -0.231 1.00 0.00 C ATOM 189 C LYS A 13 -5.528 -4.677 -0.974 1.00 0.00 C ATOM 190 O LYS A 13 -5.805 -5.535 -1.791 1.00 0.00 O ATOM 191 CB LYS A 13 -6.271 -3.861 1.282 1.00 0.00 C ATOM 192 CG LYS A 13 -7.104 -4.865 2.095 1.00 0.00 C ATOM 193 CD LYS A 13 -6.401 -6.222 2.107 1.00 0.00 C ATOM 194 CE LYS A 13 -7.344 -7.284 2.671 1.00 0.00 C ATOM 195 NZ LYS A 13 -6.736 -7.889 3.890 1.00 0.00 N ATOM 0 H LYS A 13 -8.191 -5.328 0.098 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.663 -2.875 -0.593 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.211 -4.077 1.417 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.443 -2.855 1.665 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.235 -4.503 3.115 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.099 -4.963 1.661 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.095 -6.493 1.097 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.495 -6.168 2.711 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.308 -6.837 2.915 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.530 -8.055 1.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.377 -8.612 4.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.826 -8.329 3.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.580 -7.149 4.604 1.00 0.00 H new ATOM 209 N TYR A 14 -4.287 -4.368 -0.704 1.00 0.00 N ATOM 210 CA TYR A 14 -3.171 -5.060 -1.393 1.00 0.00 C ATOM 211 C TYR A 14 -2.724 -6.272 -0.571 1.00 0.00 C ATOM 212 O TYR A 14 -2.323 -6.148 0.571 1.00 0.00 O ATOM 213 CB TYR A 14 -2.012 -4.078 -1.541 1.00 0.00 C ATOM 214 CG TYR A 14 -1.195 -4.439 -2.756 1.00 0.00 C ATOM 215 CD1 TYR A 14 -0.417 -5.602 -2.756 1.00 0.00 C ATOM 216 CD2 TYR A 14 -1.220 -3.610 -3.885 1.00 0.00 C ATOM 217 CE1 TYR A 14 0.337 -5.937 -3.888 1.00 0.00 C ATOM 218 CE2 TYR A 14 -0.467 -3.945 -5.015 1.00 0.00 C ATOM 219 CZ TYR A 14 0.310 -5.109 -5.018 1.00 0.00 C ATOM 220 OH TYR A 14 1.051 -5.439 -6.134 1.00 0.00 O ATOM 0 H TYR A 14 -4.002 -3.659 -0.029 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.495 -5.406 -2.375 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.393 -3.061 -1.636 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.386 -4.102 -0.649 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.398 -6.240 -1.885 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.821 -2.712 -3.883 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.939 -6.834 -3.890 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.485 -3.306 -5.885 1.00 0.00 H new ATOM 0 HH TYR A 14 0.918 -4.759 -6.827 1.00 0.00 H new ATOM 230 N ASP A 15 -2.797 -7.445 -1.143 1.00 0.00 N ATOM 231 CA ASP A 15 -2.386 -8.669 -0.398 1.00 0.00 C ATOM 232 C ASP A 15 -0.983 -9.106 -0.839 1.00 0.00 C ATOM 233 O ASP A 15 -0.437 -8.623 -1.811 1.00 0.00 O ATOM 234 CB ASP A 15 -3.412 -9.793 -0.668 1.00 0.00 C ATOM 235 CG ASP A 15 -2.754 -11.179 -0.575 1.00 0.00 C ATOM 236 OD1 ASP A 15 -2.604 -11.671 0.531 1.00 0.00 O ATOM 237 OD2 ASP A 15 -2.416 -11.722 -1.614 1.00 0.00 O ATOM 0 H ASP A 15 -3.124 -7.607 -2.095 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.358 -8.457 0.671 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.228 -9.725 0.052 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.849 -9.660 -1.658 1.00 0.00 H new ATOM 242 N CYS A 16 -0.415 -10.029 -0.122 1.00 0.00 N ATOM 243 CA CYS A 16 0.942 -10.539 -0.462 1.00 0.00 C ATOM 244 C CYS A 16 1.283 -11.688 0.497 1.00 0.00 C ATOM 245 O CYS A 16 1.174 -11.554 1.699 1.00 0.00 O ATOM 246 CB CYS A 16 1.962 -9.396 -0.341 1.00 0.00 C ATOM 247 SG CYS A 16 2.428 -9.125 1.392 1.00 0.00 S ATOM 0 H CYS A 16 -0.839 -10.460 0.699 1.00 0.00 H new ATOM 0 HA CYS A 16 0.970 -10.910 -1.486 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.850 -9.632 -0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.540 -8.481 -0.756 1.00 0.00 H new ATOM 252 N PHE A 17 1.661 -12.829 -0.022 1.00 0.00 N ATOM 253 CA PHE A 17 1.965 -13.978 0.862 1.00 0.00 C ATOM 254 C PHE A 17 3.428 -13.935 1.323 1.00 0.00 C ATOM 255 O PHE A 17 3.715 -13.598 2.454 1.00 0.00 O ATOM 256 CB PHE A 17 1.701 -15.266 0.096 1.00 0.00 C ATOM 257 CG PHE A 17 1.209 -16.323 1.053 1.00 0.00 C ATOM 258 CD1 PHE A 17 2.119 -17.166 1.703 1.00 0.00 C ATOM 259 CD2 PHE A 17 -0.162 -16.453 1.296 1.00 0.00 C ATOM 260 CE1 PHE A 17 1.655 -18.140 2.595 1.00 0.00 C ATOM 261 CE2 PHE A 17 -0.626 -17.425 2.189 1.00 0.00 C ATOM 262 CZ PHE A 17 0.282 -18.269 2.838 1.00 0.00 C ATOM 0 H PHE A 17 1.770 -13.008 -1.020 1.00 0.00 H new ATOM 0 HA PHE A 17 1.330 -13.931 1.746 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.960 -15.093 -0.685 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.613 -15.602 -0.398 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.178 -17.065 1.516 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.863 -15.803 0.794 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.356 -18.792 3.096 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.685 -17.524 2.377 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.076 -19.020 3.526 1.00 0.00 H new ATOM 272 N TRP A 18 4.358 -14.280 0.469 1.00 0.00 N ATOM 273 CA TRP A 18 5.785 -14.258 0.891 1.00 0.00 C ATOM 274 C TRP A 18 6.109 -12.895 1.499 1.00 0.00 C ATOM 275 O TRP A 18 6.249 -11.911 0.801 1.00 0.00 O ATOM 276 CB TRP A 18 6.685 -14.504 -0.320 1.00 0.00 C ATOM 277 CG TRP A 18 8.088 -14.736 0.135 1.00 0.00 C ATOM 278 CD1 TRP A 18 9.174 -14.176 -0.428 1.00 0.00 C ATOM 279 CD2 TRP A 18 8.577 -15.577 1.226 1.00 0.00 C ATOM 280 NE1 TRP A 18 10.304 -14.605 0.247 1.00 0.00 N ATOM 281 CE2 TRP A 18 9.987 -15.471 1.273 1.00 0.00 C ATOM 282 CE3 TRP A 18 7.942 -16.411 2.170 1.00 0.00 C ATOM 283 CZ2 TRP A 18 10.742 -16.162 2.218 1.00 0.00 C ATOM 284 CZ3 TRP A 18 8.704 -17.110 3.125 1.00 0.00 C ATOM 285 CH2 TRP A 18 10.101 -16.984 3.148 1.00 0.00 C ATOM 0 H TRP A 18 4.190 -14.573 -0.493 1.00 0.00 H new ATOM 0 HA TRP A 18 5.957 -15.040 1.630 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.327 -15.367 -0.882 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.648 -13.647 -0.993 1.00 0.00 H new ATOM 0 HD1 TRP A 18 9.166 -13.501 -1.271 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.254 -14.316 0.014 1.00 0.00 H new ATOM 0 HE3 TRP A 18 6.867 -16.514 2.160 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 11.817 -16.063 2.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 8.210 -17.747 3.844 1.00 0.00 H new ATOM 0 HH2 TRP A 18 10.680 -17.522 3.884 1.00 0.00 H new ATOM 296 N LEU A 19 6.222 -12.826 2.796 1.00 0.00 N ATOM 297 CA LEU A 19 6.532 -11.523 3.448 1.00 0.00 C ATOM 298 C LEU A 19 7.985 -11.141 3.152 1.00 0.00 C ATOM 299 O LEU A 19 8.911 -11.760 3.637 1.00 0.00 O ATOM 300 CB LEU A 19 6.333 -11.649 4.961 1.00 0.00 C ATOM 301 CG LEU A 19 4.991 -12.329 5.249 1.00 0.00 C ATOM 302 CD1 LEU A 19 5.151 -13.285 6.432 1.00 0.00 C ATOM 303 CD2 LEU A 19 3.941 -11.267 5.589 1.00 0.00 C ATOM 0 H LEU A 19 6.113 -13.615 3.433 1.00 0.00 H new ATOM 0 HA LEU A 19 5.867 -10.752 3.059 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.147 -12.228 5.398 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.359 -10.663 5.425 1.00 0.00 H new ATOM 0 HG LEU A 19 4.669 -12.887 4.370 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.197 -13.770 6.639 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.898 -14.041 6.190 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.472 -12.726 7.311 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.986 -11.752 5.794 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.260 -10.708 6.469 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.828 -10.584 4.747 1.00 0.00 H new ATOM 315 N GLY A 20 8.191 -10.124 2.359 1.00 0.00 N ATOM 316 CA GLY A 20 9.583 -9.707 2.031 1.00 0.00 C ATOM 317 C GLY A 20 9.631 -8.192 1.829 1.00 0.00 C ATOM 318 O GLY A 20 8.614 -7.540 1.700 1.00 0.00 O ATOM 0 H GLY A 20 7.456 -9.565 1.925 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.259 -9.998 2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.922 -10.215 1.128 1.00 0.00 H new ATOM 322 N LYS A 21 10.806 -7.624 1.804 1.00 0.00 N ATOM 323 CA LYS A 21 10.920 -6.149 1.617 1.00 0.00 C ATOM 324 C LYS A 21 11.267 -5.828 0.159 1.00 0.00 C ATOM 325 O LYS A 21 12.276 -5.212 -0.123 1.00 0.00 O ATOM 326 CB LYS A 21 12.027 -5.612 2.524 1.00 0.00 C ATOM 327 CG LYS A 21 11.810 -4.120 2.770 1.00 0.00 C ATOM 328 CD LYS A 21 12.668 -3.676 3.955 1.00 0.00 C ATOM 329 CE LYS A 21 14.017 -3.169 3.444 1.00 0.00 C ATOM 330 NZ LYS A 21 14.789 -2.584 4.575 1.00 0.00 N ATOM 0 H LYS A 21 11.693 -8.118 1.905 1.00 0.00 H new ATOM 0 HA LYS A 21 9.968 -5.682 1.870 1.00 0.00 H new ATOM 0 HB2 LYS A 21 12.028 -6.151 3.472 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.001 -5.777 2.063 1.00 0.00 H new ATOM 0 HG2 LYS A 21 12.075 -3.550 1.880 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.758 -3.922 2.973 1.00 0.00 H new ATOM 0 HD2 LYS A 21 12.159 -2.890 4.512 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.817 -4.509 4.643 1.00 0.00 H new ATOM 0 HE2 LYS A 21 14.577 -3.987 2.992 1.00 0.00 H new ATOM 0 HE3 LYS A 21 13.865 -2.419 2.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 15.707 -2.239 4.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 14.255 -1.792 4.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 14.945 -3.311 5.302 1.00 0.00 H new ATOM 344 N ASN A 22 10.445 -6.231 -0.773 1.00 0.00 N ATOM 345 CA ASN A 22 10.750 -5.932 -2.203 1.00 0.00 C ATOM 346 C ASN A 22 9.547 -6.285 -3.077 1.00 0.00 C ATOM 347 O ASN A 22 9.670 -6.980 -4.068 1.00 0.00 O ATOM 348 CB ASN A 22 11.961 -6.749 -2.649 1.00 0.00 C ATOM 349 CG ASN A 22 12.688 -6.005 -3.771 1.00 0.00 C ATOM 350 OD1 ASN A 22 12.061 -5.427 -4.638 1.00 0.00 O ATOM 351 ND2 ASN A 22 13.993 -5.994 -3.792 1.00 0.00 N ATOM 0 H ASN A 22 9.582 -6.750 -0.609 1.00 0.00 H new ATOM 0 HA ASN A 22 10.969 -4.869 -2.307 1.00 0.00 H new ATOM 0 HB2 ASN A 22 12.635 -6.910 -1.808 1.00 0.00 H new ATOM 0 HB3 ASN A 22 11.643 -7.732 -2.996 1.00 0.00 H new ATOM 0 HD21 ASN A 22 14.487 -5.501 -4.536 1.00 0.00 H new ATOM 0 HD22 ASN A 22 14.519 -6.479 -3.065 1.00 0.00 H new ATOM 358 N GLU A 23 8.386 -5.811 -2.723 1.00 0.00 N ATOM 359 CA GLU A 23 7.178 -6.118 -3.539 1.00 0.00 C ATOM 360 C GLU A 23 6.853 -4.924 -4.442 1.00 0.00 C ATOM 361 O GLU A 23 7.452 -3.872 -4.337 1.00 0.00 O ATOM 362 CB GLU A 23 5.993 -6.398 -2.611 1.00 0.00 C ATOM 363 CG GLU A 23 5.213 -7.605 -3.135 1.00 0.00 C ATOM 364 CD GLU A 23 5.841 -8.890 -2.594 1.00 0.00 C ATOM 365 OE1 GLU A 23 6.855 -8.791 -1.922 1.00 0.00 O ATOM 366 OE2 GLU A 23 5.298 -9.948 -2.859 1.00 0.00 O ATOM 0 H GLU A 23 8.221 -5.225 -1.905 1.00 0.00 H new ATOM 0 HA GLU A 23 7.370 -6.996 -4.156 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.347 -6.591 -1.599 1.00 0.00 H new ATOM 0 HB3 GLU A 23 5.343 -5.525 -2.560 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.170 -7.539 -2.827 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.223 -7.613 -4.225 1.00 0.00 H new ATOM 373 N HIS A 24 5.910 -5.080 -5.332 1.00 0.00 N ATOM 374 CA HIS A 24 5.547 -3.956 -6.244 1.00 0.00 C ATOM 375 C HIS A 24 5.073 -2.764 -5.421 1.00 0.00 C ATOM 376 O HIS A 24 5.342 -1.626 -5.749 1.00 0.00 O ATOM 377 CB HIS A 24 4.425 -4.398 -7.182 1.00 0.00 C ATOM 378 CG HIS A 24 5.005 -5.209 -8.304 1.00 0.00 C ATOM 379 ND1 HIS A 24 5.576 -4.622 -9.423 1.00 0.00 N ATOM 380 CD2 HIS A 24 5.119 -6.561 -8.489 1.00 0.00 C ATOM 381 CE1 HIS A 24 6.005 -5.615 -10.224 1.00 0.00 C ATOM 382 NE2 HIS A 24 5.751 -6.817 -9.700 1.00 0.00 N ATOM 0 H HIS A 24 5.375 -5.938 -5.467 1.00 0.00 H new ATOM 0 HA HIS A 24 6.421 -3.672 -6.830 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.689 -4.987 -6.635 1.00 0.00 H new ATOM 0 HB3 HIS A 24 3.904 -3.527 -7.579 1.00 0.00 H new ATOM 0 HD2 HIS A 24 4.770 -7.314 -7.798 1.00 0.00 H new ATOM 0 HE1 HIS A 24 6.495 -5.459 -11.174 1.00 0.00 H new ATOM 0 HE2 HIS A 24 5.973 -7.728 -10.102 1.00 0.00 H new ATOM 390 N CYS A 25 4.366 -3.009 -4.355 1.00 0.00 N ATOM 391 CA CYS A 25 3.880 -1.884 -3.521 1.00 0.00 C ATOM 392 C CYS A 25 5.085 -1.112 -2.972 1.00 0.00 C ATOM 393 O CYS A 25 5.078 0.099 -2.894 1.00 0.00 O ATOM 394 CB CYS A 25 3.009 -2.434 -2.375 1.00 0.00 C ATOM 395 SG CYS A 25 4.042 -2.968 -0.980 1.00 0.00 S ATOM 0 H CYS A 25 4.105 -3.939 -4.028 1.00 0.00 H new ATOM 0 HA CYS A 25 3.272 -1.205 -4.119 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.310 -1.667 -2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.414 -3.273 -2.735 1.00 0.00 H new ATOM 400 N ASN A 26 6.127 -1.811 -2.601 1.00 0.00 N ATOM 401 CA ASN A 26 7.336 -1.120 -2.071 1.00 0.00 C ATOM 402 C ASN A 26 7.830 -0.121 -3.121 1.00 0.00 C ATOM 403 O ASN A 26 8.433 0.886 -2.804 1.00 0.00 O ATOM 404 CB ASN A 26 8.429 -2.159 -1.784 1.00 0.00 C ATOM 405 CG ASN A 26 9.784 -1.461 -1.626 1.00 0.00 C ATOM 406 OD1 ASN A 26 10.609 -1.501 -2.518 1.00 0.00 O ATOM 407 ND2 ASN A 26 10.050 -0.820 -0.521 1.00 0.00 N ATOM 0 H ASN A 26 6.191 -2.828 -2.643 1.00 0.00 H new ATOM 0 HA ASN A 26 7.095 -0.593 -1.148 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.187 -2.713 -0.877 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.476 -2.884 -2.597 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.950 -0.353 -0.406 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.358 -0.786 0.228 1.00 0.00 H new ATOM 414 N THR A 27 7.568 -0.395 -4.370 1.00 0.00 N ATOM 415 CA THR A 27 8.006 0.532 -5.449 1.00 0.00 C ATOM 416 C THR A 27 7.053 1.723 -5.491 1.00 0.00 C ATOM 417 O THR A 27 7.449 2.843 -5.744 1.00 0.00 O ATOM 418 CB THR A 27 7.963 -0.199 -6.795 1.00 0.00 C ATOM 419 OG1 THR A 27 7.978 -1.603 -6.570 1.00 0.00 O ATOM 420 CG2 THR A 27 9.177 0.200 -7.635 1.00 0.00 C ATOM 0 H THR A 27 7.068 -1.224 -4.689 1.00 0.00 H new ATOM 0 HA THR A 27 9.022 0.875 -5.255 1.00 0.00 H new ATOM 0 HB THR A 27 7.052 0.074 -7.328 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.949 -2.072 -7.430 1.00 0.00 H new ATOM 0 HG21 THR A 27 9.144 -0.321 -8.592 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.162 1.276 -7.807 1.00 0.00 H new ATOM 0 HG23 THR A 27 10.091 -0.070 -7.106 1.00 0.00 H new ATOM 428 N GLU A 28 5.794 1.485 -5.244 1.00 0.00 N ATOM 429 CA GLU A 28 4.803 2.594 -5.266 1.00 0.00 C ATOM 430 C GLU A 28 5.113 3.575 -4.138 1.00 0.00 C ATOM 431 O GLU A 28 4.959 4.770 -4.283 1.00 0.00 O ATOM 432 CB GLU A 28 3.397 2.023 -5.072 1.00 0.00 C ATOM 433 CG GLU A 28 2.685 1.942 -6.422 1.00 0.00 C ATOM 434 CD GLU A 28 1.303 2.589 -6.311 1.00 0.00 C ATOM 435 OE1 GLU A 28 1.235 3.806 -6.354 1.00 0.00 O ATOM 436 OE2 GLU A 28 0.337 1.855 -6.183 1.00 0.00 O ATOM 0 H GLU A 28 5.409 0.566 -5.027 1.00 0.00 H new ATOM 0 HA GLU A 28 4.857 3.112 -6.224 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.455 1.033 -4.620 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.829 2.653 -4.387 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.274 2.448 -7.187 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.587 0.901 -6.731 1.00 0.00 H new ATOM 443 N CYS A 29 5.545 3.079 -3.011 1.00 0.00 N ATOM 444 CA CYS A 29 5.858 3.986 -1.873 1.00 0.00 C ATOM 445 C CYS A 29 7.044 4.886 -2.240 1.00 0.00 C ATOM 446 O CYS A 29 7.124 6.021 -1.816 1.00 0.00 O ATOM 447 CB CYS A 29 6.205 3.155 -0.635 1.00 0.00 C ATOM 448 SG CYS A 29 4.676 2.694 0.225 1.00 0.00 S ATOM 0 H CYS A 29 5.694 2.086 -2.830 1.00 0.00 H new ATOM 0 HA CYS A 29 4.989 4.608 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.756 2.261 -0.926 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.852 3.726 0.031 1.00 0.00 H new ATOM 453 N LYS A 30 7.966 4.393 -3.028 1.00 0.00 N ATOM 454 CA LYS A 30 9.139 5.232 -3.415 1.00 0.00 C ATOM 455 C LYS A 30 8.725 6.221 -4.505 1.00 0.00 C ATOM 456 O LYS A 30 9.444 7.149 -4.817 1.00 0.00 O ATOM 457 CB LYS A 30 10.263 4.342 -3.944 1.00 0.00 C ATOM 458 CG LYS A 30 11.565 4.703 -3.229 1.00 0.00 C ATOM 459 CD LYS A 30 12.695 3.813 -3.739 1.00 0.00 C ATOM 460 CE LYS A 30 14.035 4.495 -3.466 1.00 0.00 C ATOM 461 NZ LYS A 30 14.936 3.550 -2.750 1.00 0.00 N ATOM 0 H LYS A 30 7.957 3.451 -3.418 1.00 0.00 H new ATOM 0 HA LYS A 30 9.490 5.777 -2.539 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.021 3.292 -3.778 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.375 4.477 -5.020 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.808 5.751 -3.403 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.447 4.577 -2.153 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.660 2.842 -3.245 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.577 3.631 -4.807 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.492 4.810 -4.404 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.883 5.393 -2.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 15.848 4.014 -2.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.500 3.270 -1.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.090 2.705 -3.337 1.00 0.00 H new ATOM 475 N ALA A 31 7.573 6.031 -5.088 1.00 0.00 N ATOM 476 CA ALA A 31 7.120 6.967 -6.156 1.00 0.00 C ATOM 477 C ALA A 31 7.354 8.406 -5.699 1.00 0.00 C ATOM 478 O ALA A 31 7.561 8.672 -4.531 1.00 0.00 O ATOM 479 CB ALA A 31 5.627 6.755 -6.426 1.00 0.00 C ATOM 0 H ALA A 31 6.928 5.271 -4.872 1.00 0.00 H new ATOM 0 HA ALA A 31 7.683 6.776 -7.069 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.298 7.440 -7.207 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.458 5.728 -6.749 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.062 6.946 -5.514 1.00 0.00 H new ATOM 485 N LYS A 32 7.320 9.335 -6.609 1.00 0.00 N ATOM 486 CA LYS A 32 7.537 10.763 -6.226 1.00 0.00 C ATOM 487 C LYS A 32 6.209 11.377 -5.778 1.00 0.00 C ATOM 488 O LYS A 32 6.153 12.510 -5.343 1.00 0.00 O ATOM 489 CB LYS A 32 8.095 11.545 -7.424 1.00 0.00 C ATOM 490 CG LYS A 32 7.411 11.083 -8.714 1.00 0.00 C ATOM 491 CD LYS A 32 7.760 12.043 -9.852 1.00 0.00 C ATOM 492 CE LYS A 32 8.280 11.242 -11.046 1.00 0.00 C ATOM 493 NZ LYS A 32 9.255 10.220 -10.571 1.00 0.00 N ATOM 0 H LYS A 32 7.152 9.172 -7.602 1.00 0.00 H new ATOM 0 HA LYS A 32 8.253 10.813 -5.406 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.933 12.613 -7.279 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.172 11.393 -7.499 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.732 10.072 -8.966 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.331 11.048 -8.572 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.880 12.618 -10.141 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.514 12.757 -9.522 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.451 10.757 -11.561 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.756 11.908 -11.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.005 10.100 -11.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.675 10.532 -9.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.766 9.314 -10.427 1.00 0.00 H new ATOM 507 N ASN A 33 5.140 10.635 -5.871 1.00 0.00 N ATOM 508 CA ASN A 33 3.819 11.173 -5.441 1.00 0.00 C ATOM 509 C ASN A 33 3.460 10.598 -4.067 1.00 0.00 C ATOM 510 O ASN A 33 2.402 10.861 -3.530 1.00 0.00 O ATOM 511 CB ASN A 33 2.752 10.773 -6.458 1.00 0.00 C ATOM 512 CG ASN A 33 2.521 9.266 -6.385 1.00 0.00 C ATOM 513 OD1 ASN A 33 3.412 8.521 -6.029 1.00 0.00 O ATOM 514 ND2 ASN A 33 1.354 8.781 -6.705 1.00 0.00 N ATOM 0 H ASN A 33 5.124 9.679 -6.226 1.00 0.00 H new ATOM 0 HA ASN A 33 3.869 12.260 -5.378 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.823 11.305 -6.254 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.067 11.055 -7.462 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.189 7.776 -6.656 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.606 9.407 -7.004 1.00 0.00 H new ATOM 521 N GLN A 34 4.338 9.819 -3.491 1.00 0.00 N ATOM 522 CA GLN A 34 4.058 9.234 -2.150 1.00 0.00 C ATOM 523 C GLN A 34 5.086 9.770 -1.157 1.00 0.00 C ATOM 524 O GLN A 34 4.761 10.489 -0.237 1.00 0.00 O ATOM 525 CB GLN A 34 4.171 7.711 -2.216 1.00 0.00 C ATOM 526 CG GLN A 34 2.781 7.086 -2.101 1.00 0.00 C ATOM 527 CD GLN A 34 2.700 5.863 -3.013 1.00 0.00 C ATOM 528 OE1 GLN A 34 2.482 4.758 -2.553 1.00 0.00 O ATOM 529 NE2 GLN A 34 2.866 6.014 -4.297 1.00 0.00 N ATOM 0 H GLN A 34 5.239 9.563 -3.894 1.00 0.00 H new ATOM 0 HA GLN A 34 3.051 9.506 -1.835 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.638 7.412 -3.154 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.811 7.349 -1.411 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.584 6.798 -1.069 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.019 7.813 -2.380 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.049 6.941 -4.682 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.813 5.206 -4.917 1.00 0.00 H new ATOM 538 N GLY A 35 6.330 9.424 -1.344 1.00 0.00 N ATOM 539 CA GLY A 35 7.388 9.912 -0.417 1.00 0.00 C ATOM 540 C GLY A 35 7.517 8.950 0.765 1.00 0.00 C ATOM 541 O GLY A 35 7.385 9.336 1.908 1.00 0.00 O ATOM 0 H GLY A 35 6.659 8.824 -2.100 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.340 9.988 -0.943 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.140 10.912 -0.060 1.00 0.00 H new ATOM 545 N GLY A 36 7.772 7.697 0.498 1.00 0.00 N ATOM 546 CA GLY A 36 7.906 6.713 1.610 1.00 0.00 C ATOM 547 C GLY A 36 9.370 6.293 1.756 1.00 0.00 C ATOM 548 O GLY A 36 9.993 5.833 0.819 1.00 0.00 O ATOM 0 H GLY A 36 7.893 7.314 -0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.549 7.152 2.542 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.285 5.839 1.412 1.00 0.00 H new ATOM 552 N SER A 37 9.921 6.449 2.929 1.00 0.00 N ATOM 553 CA SER A 37 11.341 6.059 3.149 1.00 0.00 C ATOM 554 C SER A 37 11.395 4.805 4.024 1.00 0.00 C ATOM 555 O SER A 37 12.447 4.402 4.484 1.00 0.00 O ATOM 556 CB SER A 37 12.073 7.200 3.854 1.00 0.00 C ATOM 557 OG SER A 37 11.746 7.182 5.238 1.00 0.00 O ATOM 0 H SER A 37 9.446 6.831 3.747 1.00 0.00 H new ATOM 0 HA SER A 37 11.817 5.854 2.190 1.00 0.00 H new ATOM 0 HB2 SER A 37 13.150 7.094 3.721 1.00 0.00 H new ATOM 0 HB3 SER A 37 11.790 8.156 3.414 1.00 0.00 H new ATOM 0 HG SER A 37 12.215 7.911 5.694 1.00 0.00 H new ATOM 563 N TYR A 38 10.269 4.186 4.264 1.00 0.00 N ATOM 564 CA TYR A 38 10.262 2.960 5.116 1.00 0.00 C ATOM 565 C TYR A 38 8.904 2.264 5.007 1.00 0.00 C ATOM 566 O TYR A 38 7.870 2.900 4.950 1.00 0.00 O ATOM 567 CB TYR A 38 10.519 3.358 6.573 1.00 0.00 C ATOM 568 CG TYR A 38 10.712 2.120 7.429 1.00 0.00 C ATOM 569 CD1 TYR A 38 11.347 0.985 6.906 1.00 0.00 C ATOM 570 CD2 TYR A 38 10.257 2.116 8.755 1.00 0.00 C ATOM 571 CE1 TYR A 38 11.524 -0.150 7.708 1.00 0.00 C ATOM 572 CE2 TYR A 38 10.435 0.981 9.554 1.00 0.00 C ATOM 573 CZ TYR A 38 11.068 -0.151 9.031 1.00 0.00 C ATOM 574 OH TYR A 38 11.245 -1.271 9.818 1.00 0.00 O ATOM 0 H TYR A 38 9.357 4.475 3.909 1.00 0.00 H new ATOM 0 HA TYR A 38 11.042 2.277 4.779 1.00 0.00 H new ATOM 0 HB2 TYR A 38 11.403 3.992 6.634 1.00 0.00 H new ATOM 0 HB3 TYR A 38 9.681 3.943 6.951 1.00 0.00 H new ATOM 0 HD1 TYR A 38 11.700 0.985 5.885 1.00 0.00 H new ATOM 0 HD2 TYR A 38 9.769 2.990 9.160 1.00 0.00 H new ATOM 0 HE1 TYR A 38 12.013 -1.025 7.305 1.00 0.00 H new ATOM 0 HE2 TYR A 38 10.083 0.979 10.575 1.00 0.00 H new ATOM 0 HH TYR A 38 10.873 -1.107 10.709 1.00 0.00 H new ATOM 584 N GLY A 39 8.899 0.959 4.979 1.00 0.00 N ATOM 585 CA GLY A 39 7.611 0.213 4.874 1.00 0.00 C ATOM 586 C GLY A 39 7.880 -1.189 4.324 1.00 0.00 C ATOM 587 O GLY A 39 8.994 -1.528 3.983 1.00 0.00 O ATOM 0 H GLY A 39 9.734 0.375 5.024 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.135 0.147 5.853 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.921 0.746 4.220 1.00 0.00 H new ATOM 591 N TYR A 40 6.867 -2.008 4.232 1.00 0.00 N ATOM 592 CA TYR A 40 7.073 -3.385 3.699 1.00 0.00 C ATOM 593 C TYR A 40 5.763 -4.160 3.750 1.00 0.00 C ATOM 594 O TYR A 40 4.721 -3.624 4.073 1.00 0.00 O ATOM 595 CB TYR A 40 8.112 -4.119 4.553 1.00 0.00 C ATOM 596 CG TYR A 40 7.931 -3.766 6.023 1.00 0.00 C ATOM 597 CD1 TYR A 40 6.650 -3.762 6.611 1.00 0.00 C ATOM 598 CD2 TYR A 40 9.052 -3.445 6.799 1.00 0.00 C ATOM 599 CE1 TYR A 40 6.503 -3.438 7.965 1.00 0.00 C ATOM 600 CE2 TYR A 40 8.901 -3.121 8.153 1.00 0.00 C ATOM 601 CZ TYR A 40 7.627 -3.118 8.736 1.00 0.00 C ATOM 602 OH TYR A 40 7.478 -2.798 10.071 1.00 0.00 O ATOM 0 H TYR A 40 5.909 -1.784 4.502 1.00 0.00 H new ATOM 0 HA TYR A 40 7.421 -3.315 2.668 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.011 -5.196 4.415 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.117 -3.849 4.228 1.00 0.00 H new ATOM 0 HD1 TYR A 40 5.782 -4.009 6.017 1.00 0.00 H new ATOM 0 HD2 TYR A 40 10.035 -3.447 6.352 1.00 0.00 H new ATOM 0 HE1 TYR A 40 5.521 -3.435 8.415 1.00 0.00 H new ATOM 0 HE2 TYR A 40 9.767 -2.873 8.748 1.00 0.00 H new ATOM 0 HH TYR A 40 8.356 -2.603 10.461 1.00 0.00 H new ATOM 612 N CYS A 41 5.812 -5.429 3.461 1.00 0.00 N ATOM 613 CA CYS A 41 4.579 -6.247 3.524 1.00 0.00 C ATOM 614 C CYS A 41 4.448 -6.794 4.939 1.00 0.00 C ATOM 615 O CYS A 41 5.231 -7.617 5.374 1.00 0.00 O ATOM 616 CB CYS A 41 4.662 -7.400 2.518 1.00 0.00 C ATOM 617 SG CYS A 41 3.265 -7.285 1.372 1.00 0.00 S ATOM 0 H CYS A 41 6.655 -5.932 3.184 1.00 0.00 H new ATOM 0 HA CYS A 41 3.709 -5.639 3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.603 -7.354 1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.643 -8.357 3.040 1.00 0.00 H new ATOM 622 N TYR A 42 3.476 -6.338 5.667 1.00 0.00 N ATOM 623 CA TYR A 42 3.305 -6.818 7.052 1.00 0.00 C ATOM 624 C TYR A 42 2.442 -8.056 7.041 1.00 0.00 C ATOM 625 O TYR A 42 2.398 -8.765 6.056 1.00 0.00 O ATOM 626 CB TYR A 42 2.662 -5.730 7.890 1.00 0.00 C ATOM 627 CG TYR A 42 3.358 -5.662 9.227 1.00 0.00 C ATOM 628 CD1 TYR A 42 3.810 -6.839 9.833 1.00 0.00 C ATOM 629 CD2 TYR A 42 3.557 -4.428 9.858 1.00 0.00 C ATOM 630 CE1 TYR A 42 4.463 -6.784 11.068 1.00 0.00 C ATOM 631 CE2 TYR A 42 4.209 -4.372 11.096 1.00 0.00 C ATOM 632 CZ TYR A 42 4.663 -5.553 11.700 1.00 0.00 C ATOM 633 OH TYR A 42 5.311 -5.501 12.918 1.00 0.00 O ATOM 0 H TYR A 42 2.790 -5.649 5.358 1.00 0.00 H new ATOM 0 HA TYR A 42 4.275 -7.063 7.485 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.734 -4.770 7.379 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.601 -5.939 8.028 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.654 -7.791 9.347 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.208 -3.520 9.390 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.813 -7.693 11.534 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.362 -3.421 11.585 1.00 0.00 H new ATOM 0 HH TYR A 42 5.368 -4.570 13.219 1.00 0.00 H new ATOM 643 N ALA A 43 1.767 -8.321 8.135 1.00 0.00 N ATOM 644 CA ALA A 43 0.881 -9.536 8.243 1.00 0.00 C ATOM 645 C ALA A 43 0.532 -10.056 6.862 1.00 0.00 C ATOM 646 O ALA A 43 0.862 -11.166 6.504 1.00 0.00 O ATOM 647 CB ALA A 43 -0.402 -9.161 8.986 1.00 0.00 C ATOM 0 H ALA A 43 1.790 -7.740 8.973 1.00 0.00 H new ATOM 0 HA ALA A 43 1.411 -10.316 8.790 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.045 -10.037 9.066 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.152 -8.802 9.984 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.924 -8.377 8.438 1.00 0.00 H new ATOM 653 N PHE A 44 -0.097 -9.241 6.083 1.00 0.00 N ATOM 654 CA PHE A 44 -0.461 -9.643 4.690 1.00 0.00 C ATOM 655 C PHE A 44 -0.901 -8.407 3.888 1.00 0.00 C ATOM 656 O PHE A 44 -1.904 -8.435 3.205 1.00 0.00 O ATOM 657 CB PHE A 44 -1.613 -10.658 4.722 1.00 0.00 C ATOM 658 CG PHE A 44 -1.099 -11.999 5.192 1.00 0.00 C ATOM 659 CD1 PHE A 44 -0.147 -12.696 4.432 1.00 0.00 C ATOM 660 CD2 PHE A 44 -1.566 -12.540 6.394 1.00 0.00 C ATOM 661 CE1 PHE A 44 0.331 -13.936 4.877 1.00 0.00 C ATOM 662 CE2 PHE A 44 -1.086 -13.776 6.838 1.00 0.00 C ATOM 663 CZ PHE A 44 -0.138 -14.475 6.081 1.00 0.00 C ATOM 0 H PHE A 44 -0.383 -8.298 6.345 1.00 0.00 H new ATOM 0 HA PHE A 44 0.410 -10.095 4.216 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.401 -10.307 5.388 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.053 -10.754 3.729 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.217 -12.277 3.505 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.298 -12.003 6.980 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.061 -14.475 4.291 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -1.447 -14.192 7.767 1.00 0.00 H new ATOM 0 HZ PHE A 44 0.231 -15.430 6.426 1.00 0.00 H new ATOM 673 N ALA A 45 -0.161 -7.321 3.956 1.00 0.00 N ATOM 674 CA ALA A 45 -0.562 -6.104 3.179 1.00 0.00 C ATOM 675 C ALA A 45 0.625 -5.140 3.098 1.00 0.00 C ATOM 676 O ALA A 45 1.674 -5.399 3.640 1.00 0.00 O ATOM 677 CB ALA A 45 -1.751 -5.417 3.867 1.00 0.00 C ATOM 0 H ALA A 45 0.691 -7.227 4.508 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.858 -6.396 2.171 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.039 -4.533 3.299 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.593 -6.108 3.914 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.466 -5.122 4.877 1.00 0.00 H new ATOM 683 N CYS A 46 0.478 -4.036 2.415 1.00 0.00 N ATOM 684 CA CYS A 46 1.621 -3.081 2.303 1.00 0.00 C ATOM 685 C CYS A 46 1.445 -1.915 3.286 1.00 0.00 C ATOM 686 O CYS A 46 0.722 -0.974 3.027 1.00 0.00 O ATOM 687 CB CYS A 46 1.695 -2.534 0.876 1.00 0.00 C ATOM 688 SG CYS A 46 3.355 -1.877 0.575 1.00 0.00 S ATOM 0 H CYS A 46 -0.376 -3.755 1.933 1.00 0.00 H new ATOM 0 HA CYS A 46 2.543 -3.611 2.544 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.468 -3.323 0.159 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.950 -1.751 0.735 1.00 0.00 H new ATOM 693 N TRP A 47 2.118 -1.967 4.405 1.00 0.00 N ATOM 694 CA TRP A 47 2.016 -0.862 5.405 1.00 0.00 C ATOM 695 C TRP A 47 3.147 0.137 5.140 1.00 0.00 C ATOM 696 O TRP A 47 4.312 -0.203 5.217 1.00 0.00 O ATOM 697 CB TRP A 47 2.163 -1.449 6.814 1.00 0.00 C ATOM 698 CG TRP A 47 1.958 -0.384 7.845 1.00 0.00 C ATOM 699 CD1 TRP A 47 2.949 0.223 8.536 1.00 0.00 C ATOM 700 CD2 TRP A 47 0.710 0.197 8.322 1.00 0.00 C ATOM 701 NE1 TRP A 47 2.389 1.142 9.405 1.00 0.00 N ATOM 702 CE2 TRP A 47 1.013 1.165 9.309 1.00 0.00 C ATOM 703 CE3 TRP A 47 -0.643 -0.015 7.995 1.00 0.00 C ATOM 704 CZ2 TRP A 47 0.015 1.893 9.951 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -1.654 0.719 8.641 1.00 0.00 C ATOM 706 CH2 TRP A 47 -1.323 1.672 9.619 1.00 0.00 C ATOM 0 H TRP A 47 2.738 -2.732 4.671 1.00 0.00 H new ATOM 0 HA TRP A 47 1.052 -0.359 5.323 1.00 0.00 H new ATOM 0 HB2 TRP A 47 1.438 -2.249 6.959 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.153 -1.891 6.930 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.005 0.023 8.427 1.00 0.00 H new ATOM 0 HE1 TRP A 47 2.928 1.731 10.040 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.906 -0.745 7.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 0.274 2.625 10.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.689 0.549 8.384 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -2.103 2.233 10.113 1.00 0.00 H new ATOM 717 N CYS A 48 2.825 1.365 4.816 1.00 0.00 N ATOM 718 CA CYS A 48 3.906 2.357 4.538 1.00 0.00 C ATOM 719 C CYS A 48 3.821 3.511 5.535 1.00 0.00 C ATOM 720 O CYS A 48 2.763 3.838 6.036 1.00 0.00 O ATOM 721 CB CYS A 48 3.762 2.896 3.109 1.00 0.00 C ATOM 722 SG CYS A 48 5.238 2.459 2.151 1.00 0.00 S ATOM 0 H CYS A 48 1.872 1.719 4.733 1.00 0.00 H new ATOM 0 HA CYS A 48 4.874 1.867 4.641 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.872 2.478 2.638 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.634 3.978 3.128 1.00 0.00 H new ATOM 727 N GLU A 49 4.933 4.126 5.831 1.00 0.00 N ATOM 728 CA GLU A 49 4.925 5.257 6.801 1.00 0.00 C ATOM 729 C GLU A 49 5.618 6.468 6.174 1.00 0.00 C ATOM 730 O GLU A 49 6.790 6.429 5.859 1.00 0.00 O ATOM 731 CB GLU A 49 5.676 4.851 8.076 1.00 0.00 C ATOM 732 CG GLU A 49 5.573 3.335 8.289 1.00 0.00 C ATOM 733 CD GLU A 49 6.600 2.895 9.335 1.00 0.00 C ATOM 734 OE1 GLU A 49 6.282 2.954 10.511 1.00 0.00 O ATOM 735 OE2 GLU A 49 7.687 2.506 8.940 1.00 0.00 O ATOM 0 H GLU A 49 5.847 3.894 5.443 1.00 0.00 H new ATOM 0 HA GLU A 49 3.894 5.509 7.051 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.723 5.145 8.000 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.259 5.376 8.936 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.568 3.071 8.617 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.749 2.812 7.349 1.00 0.00 H new ATOM 742 N GLY A 50 4.905 7.545 5.993 1.00 0.00 N ATOM 743 CA GLY A 50 5.531 8.755 5.389 1.00 0.00 C ATOM 744 C GLY A 50 4.686 9.239 4.209 1.00 0.00 C ATOM 745 O GLY A 50 4.561 10.423 3.970 1.00 0.00 O ATOM 0 H GLY A 50 3.919 7.640 6.236 1.00 0.00 H new ATOM 0 HA2 GLY A 50 5.615 9.544 6.136 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.542 8.524 5.054 1.00 0.00 H new ATOM 749 N LEU A 51 4.112 8.336 3.467 1.00 0.00 N ATOM 750 CA LEU A 51 3.284 8.751 2.298 1.00 0.00 C ATOM 751 C LEU A 51 2.049 9.573 2.780 1.00 0.00 C ATOM 752 O LEU A 51 1.315 9.144 3.642 1.00 0.00 O ATOM 753 CB LEU A 51 2.864 7.490 1.497 1.00 0.00 C ATOM 754 CG LEU A 51 1.697 6.730 2.162 1.00 0.00 C ATOM 755 CD1 LEU A 51 1.933 6.551 3.669 1.00 0.00 C ATOM 756 CD2 LEU A 51 0.398 7.488 1.923 1.00 0.00 C ATOM 0 H LEU A 51 4.179 7.329 3.617 1.00 0.00 H new ATOM 0 HA LEU A 51 3.864 9.396 1.638 1.00 0.00 H new ATOM 0 HB2 LEU A 51 2.574 7.784 0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 51 3.720 6.823 1.401 1.00 0.00 H new ATOM 0 HG LEU A 51 1.632 5.738 1.715 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.093 6.012 4.107 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.851 5.985 3.829 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.023 7.529 4.142 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.427 6.952 2.392 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.475 8.486 2.354 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.216 7.569 0.851 1.00 0.00 H new ATOM 768 N PRO A 52 1.867 10.747 2.196 1.00 0.00 N ATOM 769 CA PRO A 52 0.742 11.638 2.552 1.00 0.00 C ATOM 770 C PRO A 52 -0.598 11.011 2.167 1.00 0.00 C ATOM 771 O PRO A 52 -0.708 9.823 1.960 1.00 0.00 O ATOM 772 CB PRO A 52 0.980 12.919 1.736 1.00 0.00 C ATOM 773 CG PRO A 52 2.237 12.682 0.849 1.00 0.00 C ATOM 774 CD PRO A 52 2.762 11.269 1.159 1.00 0.00 C ATOM 0 HA PRO A 52 0.701 11.826 3.625 1.00 0.00 H new ATOM 0 HB2 PRO A 52 0.112 13.146 1.118 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.133 13.772 2.397 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.984 12.774 -0.207 1.00 0.00 H new ATOM 0 HG3 PRO A 52 3.001 13.430 1.060 1.00 0.00 H new ATOM 0 HD2 PRO A 52 2.745 10.639 0.270 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.794 11.300 1.508 1.00 0.00 H new ATOM 782 N GLU A 53 -1.621 11.812 2.077 1.00 0.00 N ATOM 783 CA GLU A 53 -2.959 11.274 1.709 1.00 0.00 C ATOM 784 C GLU A 53 -3.087 11.213 0.186 1.00 0.00 C ATOM 785 O GLU A 53 -4.124 10.862 -0.342 1.00 0.00 O ATOM 786 CB GLU A 53 -4.055 12.180 2.279 1.00 0.00 C ATOM 787 CG GLU A 53 -3.890 13.598 1.728 1.00 0.00 C ATOM 788 CD GLU A 53 -3.621 14.566 2.879 1.00 0.00 C ATOM 789 OE1 GLU A 53 -3.139 14.115 3.904 1.00 0.00 O ATOM 790 OE2 GLU A 53 -3.903 15.741 2.717 1.00 0.00 O ATOM 0 H GLU A 53 -1.589 12.818 2.243 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.069 10.271 2.122 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.038 11.789 2.015 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.999 12.194 3.367 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.067 13.628 1.014 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.790 13.897 1.190 1.00 0.00 H new ATOM 797 N SER A 54 -2.044 11.546 -0.526 1.00 0.00 N ATOM 798 CA SER A 54 -2.120 11.497 -2.011 1.00 0.00 C ATOM 799 C SER A 54 -2.539 10.092 -2.444 1.00 0.00 C ATOM 800 O SER A 54 -3.558 9.903 -3.073 1.00 0.00 O ATOM 801 CB SER A 54 -0.753 11.827 -2.612 1.00 0.00 C ATOM 802 OG SER A 54 -0.755 11.490 -3.994 1.00 0.00 O ATOM 0 H SER A 54 -1.148 11.848 -0.144 1.00 0.00 H new ATOM 0 HA SER A 54 -2.850 12.227 -2.361 1.00 0.00 H new ATOM 0 HB2 SER A 54 -0.533 12.887 -2.484 1.00 0.00 H new ATOM 0 HB3 SER A 54 0.029 11.274 -2.092 1.00 0.00 H new ATOM 0 HG SER A 54 0.119 11.701 -4.383 1.00 0.00 H new ATOM 808 N THR A 55 -1.758 9.101 -2.107 1.00 0.00 N ATOM 809 CA THR A 55 -2.111 7.710 -2.493 1.00 0.00 C ATOM 810 C THR A 55 -3.199 7.174 -1.543 1.00 0.00 C ATOM 811 O THR A 55 -3.062 7.272 -0.340 1.00 0.00 O ATOM 812 CB THR A 55 -0.866 6.828 -2.384 1.00 0.00 C ATOM 813 OG1 THR A 55 -1.225 5.471 -2.611 1.00 0.00 O ATOM 814 CG2 THR A 55 -0.261 6.971 -0.986 1.00 0.00 C ATOM 0 H THR A 55 -0.890 9.198 -1.580 1.00 0.00 H new ATOM 0 HA THR A 55 -2.484 7.698 -3.517 1.00 0.00 H new ATOM 0 HB THR A 55 -0.134 7.138 -3.129 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.861 5.176 -3.472 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.626 6.343 -0.908 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.015 8.011 -0.813 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.992 6.661 -0.240 1.00 0.00 H new ATOM 822 N PRO A 56 -4.252 6.623 -2.111 1.00 0.00 N ATOM 823 CA PRO A 56 -5.361 6.072 -1.320 1.00 0.00 C ATOM 824 C PRO A 56 -4.852 4.965 -0.392 1.00 0.00 C ATOM 825 O PRO A 56 -3.856 4.324 -0.663 1.00 0.00 O ATOM 826 CB PRO A 56 -6.342 5.502 -2.352 1.00 0.00 C ATOM 827 CG PRO A 56 -5.757 5.802 -3.765 1.00 0.00 C ATOM 828 CD PRO A 56 -4.408 6.511 -3.565 1.00 0.00 C ATOM 0 HA PRO A 56 -5.829 6.825 -0.686 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -6.469 4.429 -2.209 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -7.326 5.957 -2.239 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -5.625 4.879 -4.329 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -6.439 6.431 -4.337 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.592 5.939 -4.007 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.403 7.492 -4.040 1.00 0.00 H new ATOM 836 N THR A 57 -5.527 4.735 0.701 1.00 0.00 N ATOM 837 CA THR A 57 -5.077 3.672 1.642 1.00 0.00 C ATOM 838 C THR A 57 -6.264 3.177 2.479 1.00 0.00 C ATOM 839 O THR A 57 -7.010 3.956 3.041 1.00 0.00 O ATOM 840 CB THR A 57 -4.004 4.240 2.576 1.00 0.00 C ATOM 841 OG1 THR A 57 -4.628 5.018 3.592 1.00 0.00 O ATOM 842 CG2 THR A 57 -3.034 5.116 1.776 1.00 0.00 C ATOM 0 H THR A 57 -6.369 5.237 0.982 1.00 0.00 H new ATOM 0 HA THR A 57 -4.667 2.839 1.070 1.00 0.00 H new ATOM 0 HB THR A 57 -3.450 3.421 3.034 1.00 0.00 H new ATOM 0 HG1 THR A 57 -5.593 5.056 3.428 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.272 5.518 2.444 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.557 4.516 1.001 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.582 5.937 1.314 1.00 0.00 H new ATOM 850 N TYR A 58 -6.433 1.882 2.573 1.00 0.00 N ATOM 851 CA TYR A 58 -7.558 1.327 3.383 1.00 0.00 C ATOM 852 C TYR A 58 -7.614 2.070 4.726 1.00 0.00 C ATOM 853 O TYR A 58 -6.591 2.479 5.237 1.00 0.00 O ATOM 854 CB TYR A 58 -7.302 -0.166 3.636 1.00 0.00 C ATOM 855 CG TYR A 58 -8.542 -0.962 3.313 1.00 0.00 C ATOM 856 CD1 TYR A 58 -8.878 -1.218 1.979 1.00 0.00 C ATOM 857 CD2 TYR A 58 -9.356 -1.444 4.346 1.00 0.00 C ATOM 858 CE1 TYR A 58 -10.028 -1.957 1.677 1.00 0.00 C ATOM 859 CE2 TYR A 58 -10.506 -2.179 4.043 1.00 0.00 C ATOM 860 CZ TYR A 58 -10.842 -2.436 2.710 1.00 0.00 C ATOM 861 OH TYR A 58 -11.978 -3.158 2.416 1.00 0.00 O ATOM 0 H TYR A 58 -5.839 1.185 2.123 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.502 1.452 2.852 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.469 -0.510 3.023 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -7.019 -0.324 4.677 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.250 -0.846 1.183 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.095 -1.248 5.376 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.287 -2.157 0.648 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -11.135 -2.549 4.839 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.736 -4.091 2.241 1.00 0.00 H new ATOM 871 N PRO A 59 -8.801 2.207 5.277 1.00 0.00 N ATOM 872 CA PRO A 59 -10.056 1.802 4.618 1.00 0.00 C ATOM 873 C PRO A 59 -10.326 2.656 3.375 1.00 0.00 C ATOM 874 O PRO A 59 -9.544 3.512 3.013 1.00 0.00 O ATOM 875 CB PRO A 59 -11.150 2.043 5.670 1.00 0.00 C ATOM 876 CG PRO A 59 -10.472 2.720 6.899 1.00 0.00 C ATOM 877 CD PRO A 59 -8.960 2.776 6.617 1.00 0.00 C ATOM 0 HA PRO A 59 -10.017 0.766 4.282 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -11.937 2.680 5.266 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -11.618 1.102 5.960 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.871 3.722 7.054 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.672 2.153 7.808 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.589 3.800 6.657 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -8.399 2.205 7.357 1.00 0.00 H new ATOM 885 N LEU A 60 -11.425 2.418 2.717 1.00 0.00 N ATOM 886 CA LEU A 60 -11.747 3.200 1.495 1.00 0.00 C ATOM 887 C LEU A 60 -12.949 4.109 1.763 1.00 0.00 C ATOM 888 O LEU A 60 -13.716 3.867 2.672 1.00 0.00 O ATOM 889 CB LEU A 60 -12.083 2.238 0.355 1.00 0.00 C ATOM 890 CG LEU A 60 -10.795 1.615 -0.178 1.00 0.00 C ATOM 891 CD1 LEU A 60 -11.101 0.254 -0.803 1.00 0.00 C ATOM 892 CD2 LEU A 60 -10.189 2.535 -1.235 1.00 0.00 C ATOM 0 H LEU A 60 -12.116 1.713 2.975 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.888 3.812 1.221 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -12.758 1.459 0.709 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.601 2.769 -0.444 1.00 0.00 H new ATOM 0 HG LEU A 60 -10.089 1.484 0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -10.179 -0.188 -1.182 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -11.535 -0.403 -0.049 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -11.807 0.381 -1.624 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -9.269 2.093 -1.618 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -10.897 2.665 -2.053 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -9.968 3.505 -0.789 1.00 0.00 H new ATOM 904 N PRO A 61 -13.074 5.135 0.952 1.00 0.00 N ATOM 905 CA PRO A 61 -14.174 6.094 1.078 1.00 0.00 C ATOM 906 C PRO A 61 -15.495 5.392 0.802 1.00 0.00 C ATOM 907 O PRO A 61 -16.276 5.123 1.695 1.00 0.00 O ATOM 908 CB PRO A 61 -13.896 7.162 0.008 1.00 0.00 C ATOM 909 CG PRO A 61 -12.629 6.714 -0.779 1.00 0.00 C ATOM 910 CD PRO A 61 -12.127 5.407 -0.137 1.00 0.00 C ATOM 0 HA PRO A 61 -14.240 6.530 2.075 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -14.749 7.264 -0.663 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -13.736 8.136 0.470 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -12.866 6.558 -1.832 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.858 7.484 -0.736 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -12.111 4.592 -0.860 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -11.111 5.517 0.241 1.00 0.00 H new ATOM 918 N ASN A 62 -15.742 5.091 -0.430 1.00 0.00 N ATOM 919 CA ASN A 62 -17.006 4.395 -0.799 1.00 0.00 C ATOM 920 C ASN A 62 -16.720 3.318 -1.847 1.00 0.00 C ATOM 921 O ASN A 62 -17.485 3.123 -2.771 1.00 0.00 O ATOM 922 CB ASN A 62 -17.999 5.405 -1.371 1.00 0.00 C ATOM 923 CG ASN A 62 -19.306 5.331 -0.580 1.00 0.00 C ATOM 924 OD1 ASN A 62 -20.047 4.374 -0.698 1.00 0.00 O ATOM 925 ND2 ASN A 62 -19.620 6.307 0.225 1.00 0.00 N ATOM 0 H ASN A 62 -15.120 5.297 -1.212 1.00 0.00 H new ATOM 0 HA ASN A 62 -17.429 3.930 0.091 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -17.584 6.411 -1.317 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -18.185 5.193 -2.424 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -20.489 6.269 0.758 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -18.997 7.109 0.322 1.00 0.00 H new ATOM 932 N LYS A 63 -15.634 2.607 -1.713 1.00 0.00 N ATOM 933 CA LYS A 63 -15.326 1.540 -2.706 1.00 0.00 C ATOM 934 C LYS A 63 -15.497 0.178 -2.048 1.00 0.00 C ATOM 935 O LYS A 63 -14.637 -0.676 -2.128 1.00 0.00 O ATOM 936 CB LYS A 63 -13.889 1.679 -3.208 1.00 0.00 C ATOM 937 CG LYS A 63 -13.461 3.144 -3.154 1.00 0.00 C ATOM 938 CD LYS A 63 -12.580 3.457 -4.359 1.00 0.00 C ATOM 939 CE LYS A 63 -11.204 2.828 -4.157 1.00 0.00 C ATOM 940 NZ LYS A 63 -10.492 2.767 -5.459 1.00 0.00 N ATOM 0 H LYS A 63 -14.951 2.718 -0.964 1.00 0.00 H new ATOM 0 HA LYS A 63 -16.007 1.636 -3.551 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -13.220 1.073 -2.597 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -13.813 1.306 -4.229 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -14.338 3.791 -3.153 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -12.917 3.342 -2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.039 3.071 -5.269 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.484 4.536 -4.483 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -10.626 3.413 -3.441 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -11.308 1.826 -3.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -9.541 2.370 -5.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -11.024 2.164 -6.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -10.411 3.725 -5.856 1.00 0.00 H new ATOM 954 N SER A 64 -16.601 -0.037 -1.394 1.00 0.00 N ATOM 955 CA SER A 64 -16.826 -1.348 -0.730 1.00 0.00 C ATOM 956 C SER A 64 -15.557 -1.761 0.036 1.00 0.00 C ATOM 957 O SER A 64 -15.198 -1.155 1.026 1.00 0.00 O ATOM 958 CB SER A 64 -17.173 -2.396 -1.793 1.00 0.00 C ATOM 959 OG SER A 64 -18.513 -2.202 -2.227 1.00 0.00 O ATOM 0 H SER A 64 -17.358 0.639 -1.290 1.00 0.00 H new ATOM 0 HA SER A 64 -17.652 -1.270 -0.022 1.00 0.00 H new ATOM 0 HB2 SER A 64 -16.490 -2.313 -2.638 1.00 0.00 H new ATOM 0 HB3 SER A 64 -17.053 -3.399 -1.384 1.00 0.00 H new ATOM 0 HG SER A 64 -18.736 -2.870 -2.908 1.00 0.00 H new ATOM 965 N CYS A 65 -14.879 -2.784 -0.410 1.00 0.00 N ATOM 966 CA CYS A 65 -13.643 -3.228 0.294 1.00 0.00 C ATOM 967 C CYS A 65 -12.539 -2.195 0.080 1.00 0.00 C ATOM 968 O CYS A 65 -12.430 -1.295 0.895 1.00 0.00 O ATOM 969 CB CYS A 65 -13.205 -4.575 -0.282 1.00 0.00 C ATOM 970 SG CYS A 65 -11.928 -5.322 0.759 1.00 0.00 S ATOM 971 OXT CYS A 65 -11.821 -2.319 -0.898 1.00 0.00 O ATOM 0 H CYS A 65 -15.129 -3.332 -1.233 1.00 0.00 H new ATOM 0 HA CYS A 65 -13.837 -3.329 1.362 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -14.063 -5.244 -0.352 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.824 -4.438 -1.294 1.00 0.00 H new