USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=17 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 58 TYR OH : rot 93:sc= -1.29! USER MOD Set 1.2: A 64 SER OG : rot 180:sc= -0.0195 USER MOD Single : A 1 LYS N :NH3+ 145:sc= 0.0467 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 116:sc= 0.078 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 92:sc= 0.557 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+ 157:sc= -0.0837 (180deg=-0.637) USER MOD Single : A 22 ASN : amide:sc= -0.305 X(o=-0.3,f=0) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.447 F(o=-2.1!,f=-0.45) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.752 K(o=-0.75,f=-4.5!) USER MOD Single : A 34 GLN : amide:sc= -5.36! C(o=-5.4!,f=-6.6!) USER MOD Single : A 37 SER OG : rot 180:sc= -0.0646 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 119:sc= 1.05 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= -0.834! USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.306 K(o=-0.31,f=-2.6!) USER MOD Single : A 63 LYS NZ :NH3+ 158:sc= -0.894 (180deg=-1.65) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.701 8.444 10.039 1.00 0.00 N ATOM 2 CA LYS A 1 0.563 7.679 9.450 1.00 0.00 C ATOM 3 C LYS A 1 1.094 6.427 8.751 1.00 0.00 C ATOM 4 O LYS A 1 2.264 6.324 8.445 1.00 0.00 O ATOM 5 CB LYS A 1 -0.163 8.553 8.426 1.00 0.00 C ATOM 6 CG LYS A 1 -1.577 8.864 8.922 1.00 0.00 C ATOM 7 CD LYS A 1 -2.422 7.587 8.905 1.00 0.00 C ATOM 8 CE LYS A 1 -2.452 7.006 7.490 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.477 5.923 7.417 1.00 0.00 N ATOM 0 H1 LYS A 1 1.505 9.463 9.974 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.819 8.177 11.037 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.573 8.225 9.517 1.00 0.00 H new ATOM 0 HA LYS A 1 -0.126 7.391 10.244 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.389 9.479 8.268 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.209 8.041 7.465 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.537 9.272 9.932 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.036 9.624 8.289 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.008 6.856 9.600 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.436 7.806 9.240 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.684 7.790 6.769 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.471 6.611 7.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.497 5.528 6.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.237 5.171 8.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.412 6.314 7.650 1.00 0.00 H new ATOM 25 N GLU A 2 0.240 5.477 8.488 1.00 0.00 N ATOM 26 CA GLU A 2 0.692 4.238 7.798 1.00 0.00 C ATOM 27 C GLU A 2 0.231 4.286 6.338 1.00 0.00 C ATOM 28 O GLU A 2 -0.649 5.044 5.981 1.00 0.00 O ATOM 29 CB GLU A 2 0.087 3.014 8.496 1.00 0.00 C ATOM 30 CG GLU A 2 0.070 3.244 10.011 1.00 0.00 C ATOM 31 CD GLU A 2 1.496 3.177 10.558 1.00 0.00 C ATOM 32 OE1 GLU A 2 2.411 3.049 9.760 1.00 0.00 O ATOM 33 OE2 GLU A 2 1.651 3.251 11.766 1.00 0.00 O ATOM 0 H GLU A 2 -0.752 5.506 8.722 1.00 0.00 H new ATOM 0 HA GLU A 2 1.779 4.167 7.835 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.926 2.839 8.133 1.00 0.00 H new ATOM 0 HB3 GLU A 2 0.669 2.123 8.260 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.371 4.215 10.236 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.552 2.491 10.496 1.00 0.00 H new ATOM 40 N GLY A 3 0.821 3.492 5.488 1.00 0.00 N ATOM 41 CA GLY A 3 0.416 3.505 4.054 1.00 0.00 C ATOM 42 C GLY A 3 -0.053 2.113 3.638 1.00 0.00 C ATOM 43 O GLY A 3 0.704 1.325 3.109 1.00 0.00 O ATOM 0 H GLY A 3 1.565 2.835 5.724 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.383 4.230 3.899 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.255 3.817 3.432 1.00 0.00 H new ATOM 47 N TYR A 4 -1.298 1.804 3.866 1.00 0.00 N ATOM 48 CA TYR A 4 -1.809 0.464 3.476 1.00 0.00 C ATOM 49 C TYR A 4 -2.341 0.523 2.043 1.00 0.00 C ATOM 50 O TYR A 4 -3.532 0.603 1.823 1.00 0.00 O ATOM 51 CB TYR A 4 -2.941 0.051 4.413 1.00 0.00 C ATOM 52 CG TYR A 4 -2.502 -1.105 5.287 1.00 0.00 C ATOM 53 CD1 TYR A 4 -1.638 -2.094 4.786 1.00 0.00 C ATOM 54 CD2 TYR A 4 -2.963 -1.189 6.605 1.00 0.00 C ATOM 55 CE1 TYR A 4 -1.241 -3.156 5.605 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.563 -2.252 7.422 1.00 0.00 C ATOM 57 CZ TYR A 4 -1.702 -3.234 6.921 1.00 0.00 C ATOM 58 OH TYR A 4 -1.307 -4.281 7.729 1.00 0.00 O ATOM 0 H TYR A 4 -1.982 2.421 4.305 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.000 -0.263 3.542 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.234 0.896 5.036 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.817 -0.236 3.832 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.281 -2.034 3.769 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.629 -0.432 6.993 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.578 -3.916 5.220 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.919 -2.314 8.440 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.775 -3.935 8.476 1.00 0.00 H new ATOM 68 N LEU A 5 -1.470 0.485 1.067 1.00 0.00 N ATOM 69 CA LEU A 5 -1.932 0.539 -0.356 1.00 0.00 C ATOM 70 C LEU A 5 -3.178 -0.334 -0.526 1.00 0.00 C ATOM 71 O LEU A 5 -3.388 -1.275 0.211 1.00 0.00 O ATOM 72 CB LEU A 5 -0.823 0.019 -1.273 1.00 0.00 C ATOM 73 CG LEU A 5 0.309 1.042 -1.343 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.421 0.511 -2.251 1.00 0.00 C ATOM 75 CD2 LEU A 5 -0.230 2.356 -1.911 1.00 0.00 C ATOM 0 H LEU A 5 -0.460 0.419 1.192 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.171 1.570 -0.618 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.444 -0.932 -0.898 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.220 -0.167 -2.271 1.00 0.00 H new ATOM 0 HG LEU A 5 0.708 1.214 -0.343 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.229 1.241 -2.301 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.803 -0.427 -1.848 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.023 0.340 -3.251 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.576 3.088 -1.962 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.628 2.184 -2.911 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.023 2.734 -1.265 1.00 0.00 H new ATOM 87 N VAL A 6 -4.007 -0.028 -1.490 1.00 0.00 N ATOM 88 CA VAL A 6 -5.239 -0.846 -1.699 1.00 0.00 C ATOM 89 C VAL A 6 -5.383 -1.207 -3.184 1.00 0.00 C ATOM 90 O VAL A 6 -4.982 -0.463 -4.057 1.00 0.00 O ATOM 91 CB VAL A 6 -6.458 -0.047 -1.240 1.00 0.00 C ATOM 92 CG1 VAL A 6 -6.485 -0.012 0.284 1.00 0.00 C ATOM 93 CG2 VAL A 6 -6.371 1.384 -1.785 1.00 0.00 C ATOM 0 H VAL A 6 -3.885 0.749 -2.139 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.166 -1.766 -1.119 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.367 -0.518 -1.614 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.352 0.557 0.620 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.546 -1.029 0.670 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.575 0.462 0.653 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.241 1.952 -1.456 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.465 1.861 -1.412 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.345 1.358 -2.874 1.00 0.00 H new ATOM 103 N LYS A 7 -5.954 -2.353 -3.471 1.00 0.00 N ATOM 104 CA LYS A 7 -6.124 -2.772 -4.901 1.00 0.00 C ATOM 105 C LYS A 7 -7.242 -1.952 -5.552 1.00 0.00 C ATOM 106 O LYS A 7 -8.063 -1.358 -4.881 1.00 0.00 O ATOM 107 CB LYS A 7 -6.474 -4.269 -4.979 1.00 0.00 C ATOM 108 CG LYS A 7 -7.334 -4.680 -3.777 1.00 0.00 C ATOM 109 CD LYS A 7 -8.073 -5.985 -4.095 1.00 0.00 C ATOM 110 CE LYS A 7 -7.582 -7.093 -3.159 1.00 0.00 C ATOM 111 NZ LYS A 7 -7.620 -8.402 -3.873 1.00 0.00 N ATOM 0 H LYS A 7 -6.309 -3.015 -2.781 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.188 -2.597 -5.431 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.010 -4.476 -5.905 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.560 -4.862 -5.000 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.706 -4.811 -2.896 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.050 -3.892 -3.543 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.147 -5.845 -3.977 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.901 -6.269 -5.133 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.567 -6.878 -2.825 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.208 -7.135 -2.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.286 -9.154 -3.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.595 -8.607 -4.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.005 -8.359 -4.710 1.00 0.00 H new ATOM 125 N LYS A 8 -7.274 -1.909 -6.861 1.00 0.00 N ATOM 126 CA LYS A 8 -8.329 -1.118 -7.563 1.00 0.00 C ATOM 127 C LYS A 8 -9.526 -2.011 -7.908 1.00 0.00 C ATOM 128 O LYS A 8 -10.646 -1.548 -7.993 1.00 0.00 O ATOM 129 CB LYS A 8 -7.751 -0.531 -8.853 1.00 0.00 C ATOM 130 CG LYS A 8 -8.862 0.168 -9.639 1.00 0.00 C ATOM 131 CD LYS A 8 -8.487 1.636 -9.857 1.00 0.00 C ATOM 132 CE LYS A 8 -9.119 2.134 -11.157 1.00 0.00 C ATOM 133 NZ LYS A 8 -8.664 3.526 -11.433 1.00 0.00 N ATOM 0 H LYS A 8 -6.614 -2.388 -7.473 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.662 -0.316 -6.905 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.956 0.177 -8.619 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.306 -1.321 -9.457 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.010 -0.327 -10.599 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.805 0.099 -9.096 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.832 2.239 -9.017 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.403 1.743 -9.902 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.841 1.479 -11.983 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.206 2.105 -11.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.095 3.863 -12.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.951 4.147 -10.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.628 3.541 -11.525 1.00 0.00 H new ATOM 147 N SER A 9 -9.299 -3.282 -8.116 1.00 0.00 N ATOM 148 CA SER A 9 -10.428 -4.200 -8.464 1.00 0.00 C ATOM 149 C SER A 9 -11.652 -3.859 -7.610 1.00 0.00 C ATOM 150 O SER A 9 -12.759 -3.765 -8.104 1.00 0.00 O ATOM 151 CB SER A 9 -10.012 -5.646 -8.196 1.00 0.00 C ATOM 152 OG SER A 9 -9.151 -5.686 -7.066 1.00 0.00 O ATOM 0 H SER A 9 -8.382 -3.725 -8.060 1.00 0.00 H new ATOM 0 HA SER A 9 -10.676 -4.080 -9.519 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.893 -6.263 -8.018 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.505 -6.058 -9.068 1.00 0.00 H new ATOM 0 HG SER A 9 -9.682 -5.829 -6.255 1.00 0.00 H new ATOM 158 N ASP A 10 -11.460 -3.673 -6.335 1.00 0.00 N ATOM 159 CA ASP A 10 -12.614 -3.337 -5.447 1.00 0.00 C ATOM 160 C ASP A 10 -12.214 -2.228 -4.465 1.00 0.00 C ATOM 161 O ASP A 10 -13.032 -1.433 -4.049 1.00 0.00 O ATOM 162 CB ASP A 10 -13.046 -4.583 -4.657 1.00 0.00 C ATOM 163 CG ASP A 10 -11.872 -5.558 -4.533 1.00 0.00 C ATOM 164 OD1 ASP A 10 -11.414 -6.036 -5.556 1.00 0.00 O ATOM 165 OD2 ASP A 10 -11.452 -5.809 -3.415 1.00 0.00 O ATOM 0 H ASP A 10 -10.556 -3.738 -5.867 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.443 -2.992 -6.064 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.394 -4.293 -3.666 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.882 -5.070 -5.159 1.00 0.00 H new ATOM 170 N GLY A 11 -10.965 -2.171 -4.086 1.00 0.00 N ATOM 171 CA GLY A 11 -10.523 -1.119 -3.129 1.00 0.00 C ATOM 172 C GLY A 11 -9.989 -1.789 -1.863 1.00 0.00 C ATOM 173 O GLY A 11 -9.352 -1.165 -1.038 1.00 0.00 O ATOM 0 H GLY A 11 -10.233 -2.808 -4.399 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.749 -0.499 -3.582 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -11.356 -0.460 -2.883 1.00 0.00 H new ATOM 177 N CYS A 12 -10.240 -3.061 -1.708 1.00 0.00 N ATOM 178 CA CYS A 12 -9.744 -3.777 -0.500 1.00 0.00 C ATOM 179 C CYS A 12 -8.249 -3.508 -0.329 1.00 0.00 C ATOM 180 O CYS A 12 -7.642 -2.803 -1.109 1.00 0.00 O ATOM 181 CB CYS A 12 -9.976 -5.278 -0.668 1.00 0.00 C ATOM 182 SG CYS A 12 -11.394 -5.787 0.337 1.00 0.00 S ATOM 0 H CYS A 12 -10.767 -3.634 -2.366 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.280 -3.423 0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.157 -5.514 -1.717 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.086 -5.830 -0.366 1.00 0.00 H new ATOM 187 N LYS A 13 -7.648 -4.065 0.687 1.00 0.00 N ATOM 188 CA LYS A 13 -6.190 -3.837 0.902 1.00 0.00 C ATOM 189 C LYS A 13 -5.401 -4.576 -0.177 1.00 0.00 C ATOM 190 O LYS A 13 -5.830 -5.594 -0.679 1.00 0.00 O ATOM 191 CB LYS A 13 -5.781 -4.366 2.279 1.00 0.00 C ATOM 192 CG LYS A 13 -6.922 -4.152 3.277 1.00 0.00 C ATOM 193 CD LYS A 13 -7.460 -2.728 3.135 1.00 0.00 C ATOM 194 CE LYS A 13 -7.830 -2.185 4.513 1.00 0.00 C ATOM 195 NZ LYS A 13 -6.606 -1.650 5.174 1.00 0.00 N ATOM 0 H LYS A 13 -8.101 -4.666 1.375 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.979 -2.769 0.849 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.537 -5.426 2.214 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.883 -3.853 2.624 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.719 -4.873 3.096 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.567 -4.319 4.294 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.710 -2.089 2.670 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.333 -2.721 2.483 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.579 -1.399 4.418 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.271 -2.974 5.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.853 -1.279 6.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.905 -2.412 5.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.204 -0.886 4.594 1.00 0.00 H new ATOM 209 N TYR A 14 -4.248 -4.079 -0.535 1.00 0.00 N ATOM 210 CA TYR A 14 -3.443 -4.763 -1.570 1.00 0.00 C ATOM 211 C TYR A 14 -2.862 -6.043 -0.974 1.00 0.00 C ATOM 212 O TYR A 14 -2.613 -6.125 0.211 1.00 0.00 O ATOM 213 CB TYR A 14 -2.321 -3.839 -2.030 1.00 0.00 C ATOM 214 CG TYR A 14 -1.897 -4.233 -3.423 1.00 0.00 C ATOM 215 CD1 TYR A 14 -2.871 -4.467 -4.403 1.00 0.00 C ATOM 216 CD2 TYR A 14 -0.540 -4.368 -3.739 1.00 0.00 C ATOM 217 CE1 TYR A 14 -2.488 -4.833 -5.697 1.00 0.00 C ATOM 218 CE2 TYR A 14 -0.157 -4.735 -5.035 1.00 0.00 C ATOM 219 CZ TYR A 14 -1.131 -4.967 -6.014 1.00 0.00 C ATOM 220 OH TYR A 14 -0.754 -5.331 -7.293 1.00 0.00 O ATOM 0 H TYR A 14 -3.834 -3.229 -0.152 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.066 -5.014 -2.429 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.659 -2.803 -2.019 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.475 -3.906 -1.346 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.918 -4.365 -4.159 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.211 -4.189 -2.984 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.239 -5.012 -6.452 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.890 -4.839 -5.280 1.00 0.00 H new ATOM 0 HH TYR A 14 0.223 -5.378 -7.345 1.00 0.00 H new ATOM 230 N ASP A 15 -2.662 -7.048 -1.775 1.00 0.00 N ATOM 231 CA ASP A 15 -2.122 -8.324 -1.231 1.00 0.00 C ATOM 232 C ASP A 15 -0.619 -8.439 -1.517 1.00 0.00 C ATOM 233 O ASP A 15 -0.055 -7.705 -2.302 1.00 0.00 O ATOM 234 CB ASP A 15 -2.891 -9.505 -1.869 1.00 0.00 C ATOM 235 CG ASP A 15 -1.978 -10.729 -2.052 1.00 0.00 C ATOM 236 OD1 ASP A 15 -1.848 -11.495 -1.112 1.00 0.00 O ATOM 237 OD2 ASP A 15 -1.431 -10.880 -3.133 1.00 0.00 O ATOM 0 H ASP A 15 -2.847 -7.043 -2.778 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.256 -8.345 -0.150 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.740 -9.772 -1.240 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.294 -9.201 -2.835 1.00 0.00 H new ATOM 242 N CYS A 16 0.012 -9.381 -0.878 1.00 0.00 N ATOM 243 CA CYS A 16 1.470 -9.611 -1.080 1.00 0.00 C ATOM 244 C CYS A 16 1.739 -11.098 -0.805 1.00 0.00 C ATOM 245 O CYS A 16 0.827 -11.846 -0.512 1.00 0.00 O ATOM 246 CB CYS A 16 2.284 -8.676 -0.135 1.00 0.00 C ATOM 247 SG CYS A 16 3.053 -9.589 1.246 1.00 0.00 S ATOM 0 H CYS A 16 -0.429 -10.014 -0.211 1.00 0.00 H new ATOM 0 HA CYS A 16 1.781 -9.375 -2.098 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.059 -8.169 -0.709 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.626 -7.904 0.264 1.00 0.00 H new ATOM 252 N PHE A 17 2.955 -11.550 -0.907 1.00 0.00 N ATOM 253 CA PHE A 17 3.206 -12.989 -0.657 1.00 0.00 C ATOM 254 C PHE A 17 4.202 -13.169 0.503 1.00 0.00 C ATOM 255 O PHE A 17 3.807 -13.368 1.636 1.00 0.00 O ATOM 256 CB PHE A 17 3.742 -13.628 -1.939 1.00 0.00 C ATOM 257 CG PHE A 17 3.592 -15.128 -1.858 1.00 0.00 C ATOM 258 CD1 PHE A 17 4.224 -15.846 -0.836 1.00 0.00 C ATOM 259 CD2 PHE A 17 2.811 -15.800 -2.805 1.00 0.00 C ATOM 260 CE1 PHE A 17 4.076 -17.237 -0.764 1.00 0.00 C ATOM 261 CE2 PHE A 17 2.663 -17.189 -2.732 1.00 0.00 C ATOM 262 CZ PHE A 17 3.295 -17.908 -1.712 1.00 0.00 C ATOM 0 H PHE A 17 3.774 -10.993 -1.149 1.00 0.00 H new ATOM 0 HA PHE A 17 2.275 -13.479 -0.372 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.199 -13.244 -2.803 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.790 -13.364 -2.078 1.00 0.00 H new ATOM 0 HD1 PHE A 17 4.825 -15.328 -0.104 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.322 -15.246 -3.593 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.565 -17.792 0.023 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.060 -17.707 -3.464 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.180 -18.980 -1.656 1.00 0.00 H new ATOM 272 N TRP A 18 5.482 -13.114 0.244 1.00 0.00 N ATOM 273 CA TRP A 18 6.464 -13.296 1.345 1.00 0.00 C ATOM 274 C TRP A 18 6.501 -12.038 2.214 1.00 0.00 C ATOM 275 O TRP A 18 6.425 -10.928 1.724 1.00 0.00 O ATOM 276 CB TRP A 18 7.845 -13.554 0.751 1.00 0.00 C ATOM 277 CG TRP A 18 8.719 -14.214 1.763 1.00 0.00 C ATOM 278 CD1 TRP A 18 9.997 -13.874 2.001 1.00 0.00 C ATOM 279 CD2 TRP A 18 8.410 -15.321 2.667 1.00 0.00 C ATOM 280 NE1 TRP A 18 10.502 -14.690 2.999 1.00 0.00 N ATOM 281 CE2 TRP A 18 9.561 -15.598 3.441 1.00 0.00 C ATOM 282 CE3 TRP A 18 7.257 -16.101 2.891 1.00 0.00 C ATOM 283 CZ2 TRP A 18 9.571 -16.608 4.401 1.00 0.00 C ATOM 284 CZ3 TRP A 18 7.266 -17.121 3.859 1.00 0.00 C ATOM 285 CH2 TRP A 18 8.422 -17.372 4.612 1.00 0.00 C ATOM 0 H TRP A 18 5.885 -12.952 -0.679 1.00 0.00 H new ATOM 0 HA TRP A 18 6.169 -14.146 1.961 1.00 0.00 H new ATOM 0 HB2 TRP A 18 7.758 -14.185 -0.133 1.00 0.00 H new ATOM 0 HB3 TRP A 18 8.293 -12.614 0.429 1.00 0.00 H new ATOM 0 HD1 TRP A 18 10.542 -13.091 1.495 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.453 -14.628 3.363 1.00 0.00 H new ATOM 0 HE3 TRP A 18 6.362 -15.914 2.316 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 10.463 -16.799 4.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 6.378 -17.714 4.023 1.00 0.00 H new ATOM 0 HH2 TRP A 18 8.423 -18.156 5.355 1.00 0.00 H new ATOM 296 N LEU A 19 6.611 -12.206 3.503 1.00 0.00 N ATOM 297 CA LEU A 19 6.644 -11.028 4.414 1.00 0.00 C ATOM 298 C LEU A 19 8.023 -10.368 4.367 1.00 0.00 C ATOM 299 O LEU A 19 8.976 -10.925 3.862 1.00 0.00 O ATOM 300 CB LEU A 19 6.352 -11.490 5.843 1.00 0.00 C ATOM 301 CG LEU A 19 4.980 -12.164 5.890 1.00 0.00 C ATOM 302 CD1 LEU A 19 5.146 -13.642 6.253 1.00 0.00 C ATOM 303 CD2 LEU A 19 4.112 -11.478 6.944 1.00 0.00 C ATOM 0 H LEU A 19 6.680 -13.112 3.966 1.00 0.00 H new ATOM 0 HA LEU A 19 5.892 -10.306 4.096 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.122 -12.185 6.176 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.375 -10.639 6.524 1.00 0.00 H new ATOM 0 HG LEU A 19 4.503 -12.081 4.913 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.167 -14.121 6.286 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.765 -14.134 5.503 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.624 -13.725 7.229 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.134 -11.958 6.978 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.591 -11.561 7.920 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.991 -10.426 6.687 1.00 0.00 H new ATOM 315 N GLY A 20 8.130 -9.182 4.900 1.00 0.00 N ATOM 316 CA GLY A 20 9.439 -8.472 4.901 1.00 0.00 C ATOM 317 C GLY A 20 10.129 -8.642 3.548 1.00 0.00 C ATOM 318 O GLY A 20 11.203 -9.205 3.455 1.00 0.00 O ATOM 0 H GLY A 20 7.362 -8.672 5.337 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.287 -7.413 5.110 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.075 -8.866 5.694 1.00 0.00 H new ATOM 322 N LYS A 21 9.528 -8.158 2.494 1.00 0.00 N ATOM 323 CA LYS A 21 10.164 -8.294 1.157 1.00 0.00 C ATOM 324 C LYS A 21 10.839 -6.978 0.772 1.00 0.00 C ATOM 325 O LYS A 21 10.999 -6.085 1.581 1.00 0.00 O ATOM 326 CB LYS A 21 9.106 -8.657 0.112 1.00 0.00 C ATOM 327 CG LYS A 21 9.746 -9.517 -0.986 1.00 0.00 C ATOM 328 CD LYS A 21 9.396 -10.985 -0.755 1.00 0.00 C ATOM 329 CE LYS A 21 10.103 -11.848 -1.804 1.00 0.00 C ATOM 330 NZ LYS A 21 11.582 -11.727 -1.640 1.00 0.00 N ATOM 0 H LYS A 21 8.629 -7.677 2.503 1.00 0.00 H new ATOM 0 HA LYS A 21 10.913 -9.085 1.196 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.286 -9.200 0.582 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.682 -7.751 -0.321 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.391 -9.198 -1.966 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.828 -9.385 -0.981 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.700 -11.289 0.247 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.317 -11.127 -0.818 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.799 -12.889 -1.697 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.811 -11.532 -2.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.046 -12.562 -2.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.916 -10.870 -2.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.815 -11.665 -0.628 1.00 0.00 H new ATOM 344 N ASN A 22 11.236 -6.857 -0.463 1.00 0.00 N ATOM 345 CA ASN A 22 11.904 -5.611 -0.920 1.00 0.00 C ATOM 346 C ASN A 22 11.082 -4.986 -2.043 1.00 0.00 C ATOM 347 O ASN A 22 9.894 -5.189 -2.119 1.00 0.00 O ATOM 348 CB ASN A 22 13.316 -5.950 -1.420 1.00 0.00 C ATOM 349 CG ASN A 22 14.341 -5.099 -0.664 1.00 0.00 C ATOM 350 OD1 ASN A 22 14.847 -5.507 0.362 1.00 0.00 O ATOM 351 ND2 ASN A 22 14.674 -3.924 -1.131 1.00 0.00 N ATOM 0 H ASN A 22 11.125 -7.574 -1.180 1.00 0.00 H new ATOM 0 HA ASN A 22 11.979 -4.901 -0.096 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.523 -7.009 -1.268 1.00 0.00 H new ATOM 0 HB3 ASN A 22 13.390 -5.762 -2.491 1.00 0.00 H new ATOM 0 HD21 ASN A 22 15.357 -3.353 -0.634 1.00 0.00 H new ATOM 0 HD22 ASN A 22 14.251 -3.579 -1.992 1.00 0.00 H new ATOM 358 N GLU A 23 11.731 -4.220 -2.888 1.00 0.00 N ATOM 359 CA GLU A 23 11.059 -3.509 -4.049 1.00 0.00 C ATOM 360 C GLU A 23 9.570 -3.921 -4.213 1.00 0.00 C ATOM 361 O GLU A 23 8.777 -3.676 -3.337 1.00 0.00 O ATOM 362 CB GLU A 23 11.851 -3.829 -5.323 1.00 0.00 C ATOM 363 CG GLU A 23 11.522 -2.806 -6.407 1.00 0.00 C ATOM 364 CD GLU A 23 12.635 -2.798 -7.455 1.00 0.00 C ATOM 365 OE1 GLU A 23 13.786 -2.928 -7.068 1.00 0.00 O ATOM 366 OE2 GLU A 23 12.321 -2.659 -8.624 1.00 0.00 O ATOM 0 H GLU A 23 12.734 -4.046 -2.827 1.00 0.00 H new ATOM 0 HA GLU A 23 11.058 -2.437 -3.854 1.00 0.00 H new ATOM 0 HB2 GLU A 23 12.920 -3.816 -5.110 1.00 0.00 H new ATOM 0 HB3 GLU A 23 11.607 -4.833 -5.671 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.569 -3.051 -6.875 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.416 -1.815 -5.966 1.00 0.00 H new ATOM 373 N HIS A 24 9.188 -4.518 -5.335 1.00 0.00 N ATOM 374 CA HIS A 24 7.742 -4.924 -5.554 1.00 0.00 C ATOM 375 C HIS A 24 6.780 -3.983 -4.792 1.00 0.00 C ATOM 376 O HIS A 24 6.324 -2.996 -5.325 1.00 0.00 O ATOM 377 CB HIS A 24 7.538 -6.373 -5.087 1.00 0.00 C ATOM 378 CG HIS A 24 6.997 -7.192 -6.228 1.00 0.00 C ATOM 379 ND1 HIS A 24 5.641 -7.448 -6.372 1.00 0.00 N ATOM 380 CD2 HIS A 24 7.610 -7.814 -7.288 1.00 0.00 C ATOM 381 CE1 HIS A 24 5.485 -8.191 -7.483 1.00 0.00 C ATOM 382 NE2 HIS A 24 6.654 -8.444 -8.078 1.00 0.00 N ATOM 0 H HIS A 24 9.815 -4.742 -6.108 1.00 0.00 H new ATOM 0 HA HIS A 24 7.518 -4.848 -6.618 1.00 0.00 H new ATOM 0 HB2 HIS A 24 8.483 -6.792 -4.740 1.00 0.00 H new ATOM 0 HB3 HIS A 24 6.847 -6.402 -4.244 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.673 -7.814 -7.479 1.00 0.00 H new ATOM 0 HE1 HIS A 24 4.531 -8.540 -7.849 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.812 -8.983 -8.929 1.00 0.00 H new ATOM 390 N CYS A 25 6.478 -4.274 -3.549 1.00 0.00 N ATOM 391 CA CYS A 25 5.566 -3.380 -2.776 1.00 0.00 C ATOM 392 C CYS A 25 6.337 -2.099 -2.437 1.00 0.00 C ATOM 393 O CYS A 25 5.906 -1.004 -2.731 1.00 0.00 O ATOM 394 CB CYS A 25 5.100 -4.123 -1.488 1.00 0.00 C ATOM 395 SG CYS A 25 5.039 -3.010 -0.042 1.00 0.00 S ATOM 0 H CYS A 25 6.823 -5.088 -3.041 1.00 0.00 H new ATOM 0 HA CYS A 25 4.679 -3.119 -3.353 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.113 -4.555 -1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.779 -4.950 -1.281 1.00 0.00 H new ATOM 400 N ASN A 26 7.473 -2.241 -1.824 1.00 0.00 N ATOM 401 CA ASN A 26 8.286 -1.050 -1.461 1.00 0.00 C ATOM 402 C ASN A 26 8.310 -0.046 -2.626 1.00 0.00 C ATOM 403 O ASN A 26 8.089 1.133 -2.439 1.00 0.00 O ATOM 404 CB ASN A 26 9.715 -1.500 -1.147 1.00 0.00 C ATOM 405 CG ASN A 26 9.957 -1.411 0.361 1.00 0.00 C ATOM 406 OD1 ASN A 26 10.314 -0.273 0.882 1.00 0.00 O flip ATOM 407 ND2 ASN A 26 9.817 -2.388 1.070 1.00 0.00 N flip ATOM 0 H ASN A 26 7.878 -3.138 -1.556 1.00 0.00 H new ATOM 0 HA ASN A 26 7.846 -0.566 -0.589 1.00 0.00 H new ATOM 0 HB2 ASN A 26 9.870 -2.523 -1.491 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.431 -0.873 -1.679 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.537 -3.279 0.661 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.979 -2.317 2.074 1.00 0.00 H new ATOM 414 N THR A 27 8.587 -0.499 -3.826 1.00 0.00 N ATOM 415 CA THR A 27 8.631 0.448 -4.986 1.00 0.00 C ATOM 416 C THR A 27 7.240 1.056 -5.210 1.00 0.00 C ATOM 417 O THR A 27 7.096 2.249 -5.395 1.00 0.00 O ATOM 418 CB THR A 27 9.099 -0.303 -6.253 1.00 0.00 C ATOM 419 OG1 THR A 27 9.790 0.598 -7.107 1.00 0.00 O ATOM 420 CG2 THR A 27 7.903 -0.898 -7.006 1.00 0.00 C ATOM 0 H THR A 27 8.783 -1.474 -4.051 1.00 0.00 H new ATOM 0 HA THR A 27 9.336 1.252 -4.773 1.00 0.00 H new ATOM 0 HB THR A 27 9.760 -1.115 -5.951 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.089 0.123 -7.910 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.256 -1.422 -7.894 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.376 -1.598 -6.357 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.225 -0.098 -7.303 1.00 0.00 H new ATOM 428 N GLU A 28 6.220 0.245 -5.196 1.00 0.00 N ATOM 429 CA GLU A 28 4.848 0.777 -5.406 1.00 0.00 C ATOM 430 C GLU A 28 4.582 1.879 -4.384 1.00 0.00 C ATOM 431 O GLU A 28 3.814 2.791 -4.621 1.00 0.00 O ATOM 432 CB GLU A 28 3.833 -0.353 -5.221 1.00 0.00 C ATOM 433 CG GLU A 28 2.952 -0.451 -6.464 1.00 0.00 C ATOM 434 CD GLU A 28 1.980 0.726 -6.489 1.00 0.00 C ATOM 435 OE1 GLU A 28 0.993 0.669 -5.773 1.00 0.00 O ATOM 436 OE2 GLU A 28 2.241 1.668 -7.218 1.00 0.00 O ATOM 0 H GLU A 28 6.278 -0.763 -5.048 1.00 0.00 H new ATOM 0 HA GLU A 28 4.756 1.182 -6.414 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.350 -1.298 -5.053 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.219 -0.165 -4.340 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.569 -0.447 -7.362 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.402 -1.392 -6.460 1.00 0.00 H new ATOM 443 N CYS A 29 5.221 1.805 -3.251 1.00 0.00 N ATOM 444 CA CYS A 29 5.019 2.849 -2.212 1.00 0.00 C ATOM 445 C CYS A 29 5.987 4.005 -2.466 1.00 0.00 C ATOM 446 O CYS A 29 5.739 5.132 -2.090 1.00 0.00 O ATOM 447 CB CYS A 29 5.292 2.245 -0.834 1.00 0.00 C ATOM 448 SG CYS A 29 4.505 3.259 0.438 1.00 0.00 S ATOM 0 H CYS A 29 5.876 1.064 -3.000 1.00 0.00 H new ATOM 0 HA CYS A 29 3.994 3.218 -2.251 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.908 1.226 -0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.366 2.189 -0.656 1.00 0.00 H new ATOM 453 N LYS A 30 7.094 3.729 -3.102 1.00 0.00 N ATOM 454 CA LYS A 30 8.086 4.805 -3.385 1.00 0.00 C ATOM 455 C LYS A 30 7.751 5.485 -4.721 1.00 0.00 C ATOM 456 O LYS A 30 8.421 6.408 -5.140 1.00 0.00 O ATOM 457 CB LYS A 30 9.487 4.190 -3.462 1.00 0.00 C ATOM 458 CG LYS A 30 10.297 4.598 -2.229 1.00 0.00 C ATOM 459 CD LYS A 30 11.248 3.460 -1.840 1.00 0.00 C ATOM 460 CE LYS A 30 12.687 3.850 -2.190 1.00 0.00 C ATOM 461 NZ LYS A 30 13.254 2.857 -3.149 1.00 0.00 N ATOM 0 H LYS A 30 7.354 2.802 -3.438 1.00 0.00 H new ATOM 0 HA LYS A 30 8.052 5.548 -2.588 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.415 3.104 -3.519 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.992 4.524 -4.368 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.865 5.505 -2.438 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.627 4.825 -1.400 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.166 3.253 -0.773 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.971 2.546 -2.364 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.708 4.848 -2.629 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.295 3.886 -1.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.231 3.122 -3.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.248 1.912 -2.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.679 2.844 -4.015 1.00 0.00 H new ATOM 475 N ALA A 31 6.723 5.038 -5.395 1.00 0.00 N ATOM 476 CA ALA A 31 6.357 5.666 -6.703 1.00 0.00 C ATOM 477 C ALA A 31 6.051 7.152 -6.489 1.00 0.00 C ATOM 478 O ALA A 31 6.022 7.635 -5.376 1.00 0.00 O ATOM 479 CB ALA A 31 5.123 4.969 -7.279 1.00 0.00 C ATOM 0 H ALA A 31 6.122 4.269 -5.099 1.00 0.00 H new ATOM 0 HA ALA A 31 7.189 5.563 -7.399 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.858 5.427 -8.232 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.341 3.912 -7.433 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.290 5.070 -6.583 1.00 0.00 H new ATOM 485 N LYS A 32 5.822 7.885 -7.549 1.00 0.00 N ATOM 486 CA LYS A 32 5.518 9.337 -7.392 1.00 0.00 C ATOM 487 C LYS A 32 4.078 9.505 -6.912 1.00 0.00 C ATOM 488 O LYS A 32 3.680 10.560 -6.457 1.00 0.00 O ATOM 489 CB LYS A 32 5.710 10.056 -8.736 1.00 0.00 C ATOM 490 CG LYS A 32 4.510 9.781 -9.648 1.00 0.00 C ATOM 491 CD LYS A 32 4.709 10.496 -10.987 1.00 0.00 C ATOM 492 CE LYS A 32 4.537 9.495 -12.131 1.00 0.00 C ATOM 493 NZ LYS A 32 5.778 8.682 -12.272 1.00 0.00 N ATOM 0 H LYS A 32 5.832 7.543 -8.510 1.00 0.00 H new ATOM 0 HA LYS A 32 6.195 9.773 -6.658 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.816 11.129 -8.573 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.628 9.714 -9.214 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.401 8.709 -9.809 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.592 10.127 -9.172 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.989 11.308 -11.088 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.702 10.944 -11.028 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.684 8.845 -11.934 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.328 10.023 -13.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.661 8.002 -13.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.582 9.309 -12.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.959 8.168 -11.386 1.00 0.00 H new ATOM 507 N ASN A 33 3.299 8.471 -7.002 1.00 0.00 N ATOM 508 CA ASN A 33 1.885 8.561 -6.543 1.00 0.00 C ATOM 509 C ASN A 33 1.811 8.164 -5.068 1.00 0.00 C ATOM 510 O ASN A 33 0.747 7.951 -4.525 1.00 0.00 O ATOM 511 CB ASN A 33 1.012 7.614 -7.372 1.00 0.00 C ATOM 512 CG ASN A 33 1.563 6.191 -7.279 1.00 0.00 C ATOM 513 OD1 ASN A 33 2.493 5.840 -7.977 1.00 0.00 O ATOM 514 ND2 ASN A 33 1.023 5.353 -6.438 1.00 0.00 N ATOM 0 H ASN A 33 3.578 7.563 -7.374 1.00 0.00 H new ATOM 0 HA ASN A 33 1.525 9.582 -6.668 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.016 7.641 -7.010 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.992 7.939 -8.412 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.382 4.401 -6.366 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.242 5.650 -5.853 1.00 0.00 H new ATOM 521 N GLN A 34 2.939 8.063 -4.418 1.00 0.00 N ATOM 522 CA GLN A 34 2.941 7.680 -2.981 1.00 0.00 C ATOM 523 C GLN A 34 3.851 8.635 -2.206 1.00 0.00 C ATOM 524 O GLN A 34 3.398 9.414 -1.391 1.00 0.00 O ATOM 525 CB GLN A 34 3.464 6.249 -2.837 1.00 0.00 C ATOM 526 CG GLN A 34 2.312 5.260 -3.023 1.00 0.00 C ATOM 527 CD GLN A 34 1.496 5.175 -1.732 1.00 0.00 C ATOM 528 OE1 GLN A 34 0.599 5.964 -1.513 1.00 0.00 O ATOM 529 NE2 GLN A 34 1.771 4.244 -0.860 1.00 0.00 N ATOM 0 H GLN A 34 3.860 8.230 -4.823 1.00 0.00 H new ATOM 0 HA GLN A 34 1.927 7.738 -2.585 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.242 6.059 -3.576 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.918 6.114 -1.855 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.675 5.579 -3.848 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.702 4.276 -3.284 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.524 3.581 -1.043 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.233 4.180 0.004 1.00 0.00 H new ATOM 538 N GLY A 35 5.132 8.580 -2.451 1.00 0.00 N ATOM 539 CA GLY A 35 6.070 9.486 -1.726 1.00 0.00 C ATOM 540 C GLY A 35 6.585 8.783 -0.469 1.00 0.00 C ATOM 541 O GLY A 35 6.958 9.415 0.499 1.00 0.00 O ATOM 0 H GLY A 35 5.570 7.948 -3.121 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.905 9.756 -2.373 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.563 10.412 -1.456 1.00 0.00 H new ATOM 545 N GLY A 36 6.605 7.478 -0.477 1.00 0.00 N ATOM 546 CA GLY A 36 7.093 6.731 0.717 1.00 0.00 C ATOM 547 C GLY A 36 8.600 6.484 0.591 1.00 0.00 C ATOM 548 O GLY A 36 9.196 6.735 -0.439 1.00 0.00 O ATOM 0 H GLY A 36 6.304 6.897 -1.259 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.882 7.298 1.624 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.565 5.781 0.805 1.00 0.00 H new ATOM 552 N SER A 37 9.217 5.988 1.629 1.00 0.00 N ATOM 553 CA SER A 37 10.684 5.718 1.570 1.00 0.00 C ATOM 554 C SER A 37 10.989 4.407 2.299 1.00 0.00 C ATOM 555 O SER A 37 11.814 3.623 1.870 1.00 0.00 O ATOM 556 CB SER A 37 11.445 6.863 2.242 1.00 0.00 C ATOM 557 OG SER A 37 11.142 6.878 3.631 1.00 0.00 O ATOM 0 H SER A 37 8.769 5.758 2.516 1.00 0.00 H new ATOM 0 HA SER A 37 10.996 5.639 0.529 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.518 6.738 2.094 1.00 0.00 H new ATOM 0 HB3 SER A 37 11.169 7.814 1.788 1.00 0.00 H new ATOM 0 HG SER A 37 11.630 7.609 4.064 1.00 0.00 H new ATOM 563 N TYR A 38 10.326 4.161 3.397 1.00 0.00 N ATOM 564 CA TYR A 38 10.571 2.901 4.157 1.00 0.00 C ATOM 565 C TYR A 38 9.275 2.086 4.225 1.00 0.00 C ATOM 566 O TYR A 38 8.190 2.634 4.238 1.00 0.00 O ATOM 567 CB TYR A 38 11.028 3.249 5.578 1.00 0.00 C ATOM 568 CG TYR A 38 12.509 2.988 5.712 1.00 0.00 C ATOM 569 CD1 TYR A 38 13.041 1.750 5.335 1.00 0.00 C ATOM 570 CD2 TYR A 38 13.352 3.989 6.212 1.00 0.00 C ATOM 571 CE1 TYR A 38 14.415 1.511 5.460 1.00 0.00 C ATOM 572 CE2 TYR A 38 14.725 3.750 6.335 1.00 0.00 C ATOM 573 CZ TYR A 38 15.257 2.512 5.960 1.00 0.00 C ATOM 574 OH TYR A 38 16.611 2.279 6.082 1.00 0.00 O ATOM 0 H TYR A 38 9.623 4.780 3.801 1.00 0.00 H new ATOM 0 HA TYR A 38 11.342 2.316 3.656 1.00 0.00 H new ATOM 0 HB2 TYR A 38 10.812 4.295 5.794 1.00 0.00 H new ATOM 0 HB3 TYR A 38 10.476 2.653 6.305 1.00 0.00 H new ATOM 0 HD1 TYR A 38 12.392 0.979 4.948 1.00 0.00 H new ATOM 0 HD2 TYR A 38 12.942 4.945 6.502 1.00 0.00 H new ATOM 0 HE1 TYR A 38 14.825 0.555 5.171 1.00 0.00 H new ATOM 0 HE2 TYR A 38 15.375 4.522 6.720 1.00 0.00 H new ATOM 0 HH TYR A 38 17.049 3.078 6.444 1.00 0.00 H new ATOM 584 N GLY A 39 9.373 0.781 4.271 1.00 0.00 N ATOM 585 CA GLY A 39 8.133 -0.048 4.342 1.00 0.00 C ATOM 586 C GLY A 39 8.383 -1.442 3.756 1.00 0.00 C ATOM 587 O GLY A 39 9.459 -1.752 3.280 1.00 0.00 O ATOM 0 H GLY A 39 10.249 0.259 4.263 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.807 -0.136 5.378 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.328 0.444 3.795 1.00 0.00 H new ATOM 591 N TYR A 40 7.383 -2.281 3.795 1.00 0.00 N ATOM 592 CA TYR A 40 7.515 -3.665 3.253 1.00 0.00 C ATOM 593 C TYR A 40 6.119 -4.303 3.215 1.00 0.00 C ATOM 594 O TYR A 40 5.149 -3.658 2.873 1.00 0.00 O ATOM 595 CB TYR A 40 8.435 -4.485 4.165 1.00 0.00 C ATOM 596 CG TYR A 40 7.834 -4.559 5.549 1.00 0.00 C ATOM 597 CD1 TYR A 40 7.681 -3.392 6.304 1.00 0.00 C ATOM 598 CD2 TYR A 40 7.426 -5.792 6.075 1.00 0.00 C ATOM 599 CE1 TYR A 40 7.120 -3.454 7.585 1.00 0.00 C ATOM 600 CE2 TYR A 40 6.865 -5.855 7.357 1.00 0.00 C ATOM 601 CZ TYR A 40 6.712 -4.685 8.113 1.00 0.00 C ATOM 602 OH TYR A 40 6.159 -4.745 9.376 1.00 0.00 O ATOM 0 H TYR A 40 6.466 -2.063 4.185 1.00 0.00 H new ATOM 0 HA TYR A 40 7.942 -3.640 2.250 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.567 -5.488 3.760 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.423 -4.027 4.210 1.00 0.00 H new ATOM 0 HD1 TYR A 40 7.996 -2.442 5.898 1.00 0.00 H new ATOM 0 HD2 TYR A 40 7.544 -6.694 5.492 1.00 0.00 H new ATOM 0 HE1 TYR A 40 7.002 -2.552 8.167 1.00 0.00 H new ATOM 0 HE2 TYR A 40 6.550 -6.805 7.763 1.00 0.00 H new ATOM 0 HH TYR A 40 5.245 -5.095 9.317 1.00 0.00 H new ATOM 612 N CYS A 41 6.000 -5.554 3.577 1.00 0.00 N ATOM 613 CA CYS A 41 4.657 -6.200 3.574 1.00 0.00 C ATOM 614 C CYS A 41 4.301 -6.612 5.007 1.00 0.00 C ATOM 615 O CYS A 41 5.006 -7.374 5.637 1.00 0.00 O ATOM 616 CB CYS A 41 4.669 -7.439 2.670 1.00 0.00 C ATOM 617 SG CYS A 41 3.058 -8.269 2.778 1.00 0.00 S ATOM 0 H CYS A 41 6.771 -6.152 3.873 1.00 0.00 H new ATOM 0 HA CYS A 41 3.916 -5.496 3.194 1.00 0.00 H new ATOM 0 HB2 CYS A 41 4.875 -7.150 1.639 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.464 -8.120 2.975 1.00 0.00 H new ATOM 622 N TYR A 42 3.211 -6.115 5.524 1.00 0.00 N ATOM 623 CA TYR A 42 2.806 -6.477 6.910 1.00 0.00 C ATOM 624 C TYR A 42 1.764 -7.587 6.843 1.00 0.00 C ATOM 625 O TYR A 42 0.583 -7.329 6.732 1.00 0.00 O ATOM 626 CB TYR A 42 2.213 -5.261 7.603 1.00 0.00 C ATOM 627 CG TYR A 42 2.283 -5.430 9.109 1.00 0.00 C ATOM 628 CD1 TYR A 42 1.368 -6.268 9.763 1.00 0.00 C ATOM 629 CD2 TYR A 42 3.257 -4.745 9.850 1.00 0.00 C ATOM 630 CE1 TYR A 42 1.427 -6.420 11.155 1.00 0.00 C ATOM 631 CE2 TYR A 42 3.315 -4.896 11.244 1.00 0.00 C ATOM 632 CZ TYR A 42 2.400 -5.734 11.896 1.00 0.00 C ATOM 633 OH TYR A 42 2.456 -5.883 13.267 1.00 0.00 O ATOM 0 H TYR A 42 2.582 -5.472 5.044 1.00 0.00 H new ATOM 0 HA TYR A 42 3.675 -6.818 7.473 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.755 -4.363 7.305 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.177 -5.126 7.293 1.00 0.00 H new ATOM 0 HD1 TYR A 42 0.618 -6.796 9.194 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.963 -4.101 9.347 1.00 0.00 H new ATOM 0 HE1 TYR A 42 0.722 -7.066 11.657 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.064 -4.367 11.814 1.00 0.00 H new ATOM 0 HH TYR A 42 3.189 -5.340 13.625 1.00 0.00 H new ATOM 643 N ALA A 43 2.205 -8.819 6.886 1.00 0.00 N ATOM 644 CA ALA A 43 1.269 -9.977 6.807 1.00 0.00 C ATOM 645 C ALA A 43 1.010 -10.294 5.355 1.00 0.00 C ATOM 646 O ALA A 43 1.303 -11.370 4.878 1.00 0.00 O ATOM 647 CB ALA A 43 -0.053 -9.643 7.508 1.00 0.00 C ATOM 0 H ALA A 43 3.189 -9.073 6.974 1.00 0.00 H new ATOM 0 HA ALA A 43 1.715 -10.839 7.304 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.726 -10.498 7.442 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.139 -9.412 8.556 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.513 -8.781 7.025 1.00 0.00 H new ATOM 653 N PHE A 44 0.477 -9.359 4.652 1.00 0.00 N ATOM 654 CA PHE A 44 0.183 -9.567 3.201 1.00 0.00 C ATOM 655 C PHE A 44 -0.217 -8.239 2.547 1.00 0.00 C ATOM 656 O PHE A 44 -0.872 -8.226 1.525 1.00 0.00 O ATOM 657 CB PHE A 44 -0.986 -10.549 3.048 1.00 0.00 C ATOM 658 CG PHE A 44 -0.498 -11.964 3.224 1.00 0.00 C ATOM 659 CD1 PHE A 44 0.524 -12.463 2.407 1.00 0.00 C ATOM 660 CD2 PHE A 44 -1.063 -12.776 4.214 1.00 0.00 C ATOM 661 CE1 PHE A 44 0.978 -13.776 2.581 1.00 0.00 C ATOM 662 CE2 PHE A 44 -0.610 -14.087 4.387 1.00 0.00 C ATOM 663 CZ PHE A 44 0.411 -14.588 3.570 1.00 0.00 C ATOM 0 H PHE A 44 0.223 -8.440 5.013 1.00 0.00 H new ATOM 0 HA PHE A 44 1.078 -9.962 2.720 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.757 -10.327 3.786 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.443 -10.433 2.065 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.961 -11.836 1.644 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.850 -12.389 4.845 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.766 -14.162 1.952 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -1.047 -14.713 5.150 1.00 0.00 H new ATOM 0 HZ PHE A 44 0.761 -15.601 3.703 1.00 0.00 H new ATOM 673 N ALA A 45 0.147 -7.119 3.120 1.00 0.00 N ATOM 674 CA ALA A 45 -0.261 -5.826 2.495 1.00 0.00 C ATOM 675 C ALA A 45 0.928 -4.864 2.421 1.00 0.00 C ATOM 676 O ALA A 45 1.768 -4.829 3.292 1.00 0.00 O ATOM 677 CB ALA A 45 -1.372 -5.196 3.330 1.00 0.00 C ATOM 0 H ALA A 45 0.697 -7.044 3.975 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.616 -6.019 1.483 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.675 -4.251 2.879 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.227 -5.871 3.367 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.009 -5.015 4.342 1.00 0.00 H new ATOM 683 N CYS A 46 1.000 -4.077 1.380 1.00 0.00 N ATOM 684 CA CYS A 46 2.131 -3.113 1.250 1.00 0.00 C ATOM 685 C CYS A 46 2.043 -2.077 2.377 1.00 0.00 C ATOM 686 O CYS A 46 1.377 -1.068 2.259 1.00 0.00 O ATOM 687 CB CYS A 46 2.052 -2.413 -0.115 1.00 0.00 C ATOM 688 SG CYS A 46 3.641 -1.626 -0.507 1.00 0.00 S ATOM 0 H CYS A 46 0.325 -4.060 0.615 1.00 0.00 H new ATOM 0 HA CYS A 46 3.080 -3.644 1.323 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.795 -3.136 -0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.260 -1.664 -0.103 1.00 0.00 H new ATOM 693 N TRP A 47 2.710 -2.330 3.472 1.00 0.00 N ATOM 694 CA TRP A 47 2.673 -1.379 4.622 1.00 0.00 C ATOM 695 C TRP A 47 3.792 -0.344 4.469 1.00 0.00 C ATOM 696 O TRP A 47 4.913 -0.673 4.141 1.00 0.00 O ATOM 697 CB TRP A 47 2.879 -2.169 5.918 1.00 0.00 C ATOM 698 CG TRP A 47 2.879 -1.245 7.097 1.00 0.00 C ATOM 699 CD1 TRP A 47 3.827 -0.317 7.361 1.00 0.00 C ATOM 700 CD2 TRP A 47 1.908 -1.161 8.179 1.00 0.00 C ATOM 701 NE1 TRP A 47 3.495 0.334 8.541 1.00 0.00 N ATOM 702 CE2 TRP A 47 2.320 -0.153 9.080 1.00 0.00 C ATOM 703 CE3 TRP A 47 0.719 -1.857 8.459 1.00 0.00 C ATOM 704 CZ2 TRP A 47 1.581 0.152 10.222 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -0.031 -1.550 9.610 1.00 0.00 C ATOM 706 CH2 TRP A 47 0.402 -0.547 10.490 1.00 0.00 C ATOM 0 H TRP A 47 3.283 -3.161 3.620 1.00 0.00 H new ATOM 0 HA TRP A 47 1.713 -0.864 4.648 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.088 -2.911 6.029 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.822 -2.713 5.874 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.698 -0.116 6.754 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.050 1.080 8.959 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.379 -2.631 7.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 1.919 0.925 10.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -0.944 -2.089 9.816 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -0.175 -0.316 11.373 1.00 0.00 H new ATOM 717 N CYS A 48 3.496 0.905 4.705 1.00 0.00 N ATOM 718 CA CYS A 48 4.544 1.953 4.573 1.00 0.00 C ATOM 719 C CYS A 48 4.627 2.756 5.869 1.00 0.00 C ATOM 720 O CYS A 48 3.720 2.745 6.678 1.00 0.00 O ATOM 721 CB CYS A 48 4.188 2.892 3.420 1.00 0.00 C ATOM 722 SG CYS A 48 4.030 1.940 1.891 1.00 0.00 S ATOM 0 H CYS A 48 2.575 1.243 4.983 1.00 0.00 H new ATOM 0 HA CYS A 48 5.505 1.479 4.373 1.00 0.00 H new ATOM 0 HB2 CYS A 48 3.254 3.411 3.635 1.00 0.00 H new ATOM 0 HB3 CYS A 48 4.958 3.655 3.308 1.00 0.00 H new ATOM 727 N GLU A 49 5.706 3.457 6.069 1.00 0.00 N ATOM 728 CA GLU A 49 5.848 4.265 7.311 1.00 0.00 C ATOM 729 C GLU A 49 6.290 5.681 6.945 1.00 0.00 C ATOM 730 O GLU A 49 7.435 5.917 6.613 1.00 0.00 O ATOM 731 CB GLU A 49 6.900 3.628 8.220 1.00 0.00 C ATOM 732 CG GLU A 49 6.343 2.341 8.832 1.00 0.00 C ATOM 733 CD GLU A 49 7.468 1.312 8.964 1.00 0.00 C ATOM 734 OE1 GLU A 49 8.228 1.413 9.914 1.00 0.00 O ATOM 735 OE2 GLU A 49 7.551 0.442 8.112 1.00 0.00 O ATOM 0 H GLU A 49 6.496 3.506 5.426 1.00 0.00 H new ATOM 0 HA GLU A 49 4.891 4.300 7.831 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.803 3.410 7.650 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.182 4.325 9.009 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.909 2.549 9.810 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.544 1.944 8.206 1.00 0.00 H new ATOM 742 N GLY A 50 5.395 6.627 7.005 1.00 0.00 N ATOM 743 CA GLY A 50 5.777 8.026 6.662 1.00 0.00 C ATOM 744 C GLY A 50 4.721 8.643 5.743 1.00 0.00 C ATOM 745 O GLY A 50 4.801 9.800 5.384 1.00 0.00 O ATOM 0 H GLY A 50 4.420 6.494 7.275 1.00 0.00 H new ATOM 0 HA2 GLY A 50 5.872 8.620 7.571 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.750 8.037 6.171 1.00 0.00 H new ATOM 749 N LEU A 51 3.732 7.883 5.358 1.00 0.00 N ATOM 750 CA LEU A 51 2.679 8.436 4.460 1.00 0.00 C ATOM 751 C LEU A 51 1.869 9.506 5.218 1.00 0.00 C ATOM 752 O LEU A 51 1.377 9.248 6.298 1.00 0.00 O ATOM 753 CB LEU A 51 1.741 7.308 4.023 1.00 0.00 C ATOM 754 CG LEU A 51 1.559 7.355 2.506 1.00 0.00 C ATOM 755 CD1 LEU A 51 2.852 6.903 1.823 1.00 0.00 C ATOM 756 CD2 LEU A 51 0.417 6.422 2.101 1.00 0.00 C ATOM 0 H LEU A 51 3.608 6.907 5.625 1.00 0.00 H new ATOM 0 HA LEU A 51 3.147 8.884 3.584 1.00 0.00 H new ATOM 0 HB2 LEU A 51 2.152 6.343 4.321 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.776 7.411 4.519 1.00 0.00 H new ATOM 0 HG LEU A 51 1.323 8.374 2.200 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.723 6.936 0.741 1.00 0.00 H new ATOM 0 HD12 LEU A 51 3.667 7.567 2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.088 5.884 2.129 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.286 6.455 1.019 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.654 5.403 2.407 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.504 6.742 2.588 1.00 0.00 H new ATOM 768 N PRO A 52 1.756 10.678 4.629 1.00 0.00 N ATOM 769 CA PRO A 52 1.012 11.786 5.242 1.00 0.00 C ATOM 770 C PRO A 52 -0.477 11.433 5.337 1.00 0.00 C ATOM 771 O PRO A 52 -0.880 10.325 5.048 1.00 0.00 O ATOM 772 CB PRO A 52 1.223 12.977 4.293 1.00 0.00 C ATOM 773 CG PRO A 52 2.069 12.469 3.088 1.00 0.00 C ATOM 774 CD PRO A 52 2.360 10.978 3.327 1.00 0.00 C ATOM 0 HA PRO A 52 1.353 12.004 6.254 1.00 0.00 H new ATOM 0 HB2 PRO A 52 0.265 13.370 3.951 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.736 13.790 4.806 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.527 12.609 2.152 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.998 13.033 3.006 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.928 10.360 2.540 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.432 10.781 3.334 1.00 0.00 H new ATOM 782 N GLU A 53 -1.296 12.368 5.740 1.00 0.00 N ATOM 783 CA GLU A 53 -2.756 12.082 5.852 1.00 0.00 C ATOM 784 C GLU A 53 -3.462 12.497 4.558 1.00 0.00 C ATOM 785 O GLU A 53 -4.636 12.243 4.372 1.00 0.00 O ATOM 786 CB GLU A 53 -3.341 12.869 7.027 1.00 0.00 C ATOM 787 CG GLU A 53 -4.392 12.017 7.742 1.00 0.00 C ATOM 788 CD GLU A 53 -5.702 12.799 7.847 1.00 0.00 C ATOM 789 OE1 GLU A 53 -5.638 14.002 8.044 1.00 0.00 O ATOM 790 OE2 GLU A 53 -6.750 12.182 7.728 1.00 0.00 O ATOM 0 H GLU A 53 -1.018 13.315 5.996 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.904 11.015 6.018 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.549 13.147 7.722 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.791 13.795 6.670 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.554 11.088 7.196 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.039 11.745 8.737 1.00 0.00 H new ATOM 797 N SER A 54 -2.758 13.130 3.663 1.00 0.00 N ATOM 798 CA SER A 54 -3.391 13.557 2.383 1.00 0.00 C ATOM 799 C SER A 54 -3.472 12.360 1.432 1.00 0.00 C ATOM 800 O SER A 54 -4.529 12.013 0.945 1.00 0.00 O ATOM 801 CB SER A 54 -2.554 14.662 1.744 1.00 0.00 C ATOM 802 OG SER A 54 -1.625 14.081 0.839 1.00 0.00 O ATOM 0 H SER A 54 -1.772 13.371 3.761 1.00 0.00 H new ATOM 0 HA SER A 54 -4.395 13.933 2.580 1.00 0.00 H new ATOM 0 HB2 SER A 54 -3.200 15.366 1.219 1.00 0.00 H new ATOM 0 HB3 SER A 54 -2.026 15.226 2.513 1.00 0.00 H new ATOM 0 HG SER A 54 -1.086 14.787 0.425 1.00 0.00 H new ATOM 808 N THR A 55 -2.358 11.724 1.165 1.00 0.00 N ATOM 809 CA THR A 55 -2.374 10.549 0.249 1.00 0.00 C ATOM 810 C THR A 55 -3.578 9.658 0.601 1.00 0.00 C ATOM 811 O THR A 55 -3.601 9.044 1.648 1.00 0.00 O ATOM 812 CB THR A 55 -1.080 9.751 0.424 1.00 0.00 C ATOM 813 OG1 THR A 55 0.017 10.524 -0.046 1.00 0.00 O ATOM 814 CG2 THR A 55 -1.171 8.453 -0.376 1.00 0.00 C ATOM 0 H THR A 55 -1.442 11.969 1.542 1.00 0.00 H new ATOM 0 HA THR A 55 -2.454 10.886 -0.785 1.00 0.00 H new ATOM 0 HB THR A 55 -0.934 9.517 1.479 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.847 10.016 0.067 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.250 7.884 -0.252 1.00 0.00 H new ATOM 0 HG22 THR A 55 -2.014 7.862 -0.017 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.315 8.685 -1.431 1.00 0.00 H new ATOM 822 N PRO A 56 -4.545 9.619 -0.287 1.00 0.00 N ATOM 823 CA PRO A 56 -5.756 8.812 -0.080 1.00 0.00 C ATOM 824 C PRO A 56 -5.424 7.321 0.090 1.00 0.00 C ATOM 825 O PRO A 56 -4.956 6.663 -0.818 1.00 0.00 O ATOM 826 CB PRO A 56 -6.606 9.039 -1.338 1.00 0.00 C ATOM 827 CG PRO A 56 -5.840 10.048 -2.245 1.00 0.00 C ATOM 828 CD PRO A 56 -4.505 10.369 -1.549 1.00 0.00 C ATOM 0 HA PRO A 56 -6.277 9.105 0.831 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -6.771 8.099 -1.864 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -7.588 9.431 -1.072 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -5.665 9.621 -3.232 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -6.426 10.956 -2.390 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.657 10.065 -2.162 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.401 11.439 -1.369 1.00 0.00 H new ATOM 836 N THR A 57 -5.701 6.790 1.251 1.00 0.00 N ATOM 837 CA THR A 57 -5.455 5.344 1.516 1.00 0.00 C ATOM 838 C THR A 57 -6.731 4.777 2.145 1.00 0.00 C ATOM 839 O THR A 57 -7.401 5.470 2.880 1.00 0.00 O ATOM 840 CB THR A 57 -4.281 5.183 2.493 1.00 0.00 C ATOM 841 OG1 THR A 57 -4.502 6.001 3.634 1.00 0.00 O ATOM 842 CG2 THR A 57 -2.972 5.600 1.811 1.00 0.00 C ATOM 0 H THR A 57 -6.093 7.306 2.039 1.00 0.00 H new ATOM 0 HA THR A 57 -5.207 4.819 0.594 1.00 0.00 H new ATOM 0 HB THR A 57 -4.208 4.139 2.798 1.00 0.00 H new ATOM 0 HG1 THR A 57 -3.755 5.898 4.260 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.144 5.483 2.510 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.801 4.971 0.937 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.040 6.643 1.500 1.00 0.00 H new ATOM 850 N TYR A 58 -7.080 3.535 1.840 1.00 0.00 N ATOM 851 CA TYR A 58 -8.344 2.911 2.405 1.00 0.00 C ATOM 852 C TYR A 58 -8.836 3.684 3.640 1.00 0.00 C ATOM 853 O TYR A 58 -8.060 3.960 4.534 1.00 0.00 O ATOM 854 CB TYR A 58 -8.064 1.464 2.815 1.00 0.00 C ATOM 855 CG TYR A 58 -9.342 0.659 2.721 1.00 0.00 C ATOM 856 CD1 TYR A 58 -9.797 0.207 1.475 1.00 0.00 C ATOM 857 CD2 TYR A 58 -10.072 0.363 3.880 1.00 0.00 C ATOM 858 CE1 TYR A 58 -10.978 -0.537 1.388 1.00 0.00 C ATOM 859 CE2 TYR A 58 -11.254 -0.382 3.792 1.00 0.00 C ATOM 860 CZ TYR A 58 -11.707 -0.832 2.547 1.00 0.00 C ATOM 861 OH TYR A 58 -12.873 -1.568 2.461 1.00 0.00 O ATOM 0 H TYR A 58 -6.544 2.924 1.223 1.00 0.00 H new ATOM 0 HA TYR A 58 -9.112 2.947 1.633 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.301 1.032 2.168 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -7.675 1.432 3.833 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.235 0.433 0.581 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.723 0.710 4.841 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -11.328 -0.884 0.427 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -11.816 -0.609 4.685 1.00 0.00 H new ATOM 0 HH TYR A 58 -12.671 -2.518 2.594 1.00 0.00 H new ATOM 871 N PRO A 59 -10.123 3.941 3.694 1.00 0.00 N ATOM 872 CA PRO A 59 -11.058 3.603 2.607 1.00 0.00 C ATOM 873 C PRO A 59 -10.825 4.511 1.390 1.00 0.00 C ATOM 874 O PRO A 59 -9.900 5.297 1.351 1.00 0.00 O ATOM 875 CB PRO A 59 -12.452 3.869 3.195 1.00 0.00 C ATOM 876 CG PRO A 59 -12.249 4.544 4.588 1.00 0.00 C ATOM 877 CD PRO A 59 -10.733 4.582 4.862 1.00 0.00 C ATOM 0 HA PRO A 59 -10.933 2.575 2.267 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -13.030 4.516 2.535 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -13.010 2.938 3.297 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -12.665 5.551 4.591 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -12.766 3.983 5.366 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -10.379 5.606 4.981 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -10.484 4.050 5.780 1.00 0.00 H new ATOM 885 N LEU A 60 -11.676 4.409 0.404 1.00 0.00 N ATOM 886 CA LEU A 60 -11.542 5.262 -0.812 1.00 0.00 C ATOM 887 C LEU A 60 -12.908 5.949 -1.062 1.00 0.00 C ATOM 888 O LEU A 60 -13.773 5.878 -0.212 1.00 0.00 O ATOM 889 CB LEU A 60 -11.127 4.380 -2.000 1.00 0.00 C ATOM 890 CG LEU A 60 -10.247 3.227 -1.506 1.00 0.00 C ATOM 891 CD1 LEU A 60 -9.921 2.295 -2.675 1.00 0.00 C ATOM 892 CD2 LEU A 60 -8.944 3.794 -0.937 1.00 0.00 C ATOM 0 H LEU A 60 -12.466 3.764 0.390 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.777 6.028 -0.682 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -12.012 3.986 -2.499 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -10.585 4.975 -2.735 1.00 0.00 H new ATOM 0 HG LEU A 60 -10.777 2.671 -0.733 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -9.295 1.475 -2.323 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -10.846 1.893 -3.089 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -9.390 2.852 -3.447 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -8.315 2.977 -0.584 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -8.418 4.347 -1.715 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -9.170 4.462 -0.106 1.00 0.00 H new ATOM 904 N PRO A 61 -13.082 6.591 -2.207 1.00 0.00 N ATOM 905 CA PRO A 61 -14.353 7.269 -2.513 1.00 0.00 C ATOM 906 C PRO A 61 -15.525 6.275 -2.492 1.00 0.00 C ATOM 907 O PRO A 61 -15.514 5.300 -1.768 1.00 0.00 O ATOM 908 CB PRO A 61 -14.161 7.867 -3.914 1.00 0.00 C ATOM 909 CG PRO A 61 -12.682 7.611 -4.325 1.00 0.00 C ATOM 910 CD PRO A 61 -12.059 6.694 -3.257 1.00 0.00 C ATOM 0 HA PRO A 61 -14.594 8.035 -1.776 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -14.844 7.404 -4.627 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -14.380 8.935 -3.910 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -12.632 7.143 -5.308 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -12.134 8.551 -4.391 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -11.816 5.715 -3.670 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -11.132 7.115 -2.866 1.00 0.00 H new ATOM 918 N ASN A 62 -16.541 6.528 -3.275 1.00 0.00 N ATOM 919 CA ASN A 62 -17.722 5.616 -3.296 1.00 0.00 C ATOM 920 C ASN A 62 -17.258 4.181 -3.531 1.00 0.00 C ATOM 921 O ASN A 62 -17.954 3.235 -3.219 1.00 0.00 O ATOM 922 CB ASN A 62 -18.673 6.035 -4.419 1.00 0.00 C ATOM 923 CG ASN A 62 -19.757 6.953 -3.854 1.00 0.00 C ATOM 924 OD1 ASN A 62 -20.086 6.879 -2.686 1.00 0.00 O ATOM 925 ND2 ASN A 62 -20.332 7.821 -4.640 1.00 0.00 N ATOM 0 H ASN A 62 -16.603 7.330 -3.903 1.00 0.00 H new ATOM 0 HA ASN A 62 -18.241 5.676 -2.339 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -18.120 6.549 -5.205 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -19.128 5.154 -4.872 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -21.058 8.438 -4.275 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -20.056 7.883 -5.620 1.00 0.00 H new ATOM 932 N LYS A 63 -16.093 4.010 -4.078 1.00 0.00 N ATOM 933 CA LYS A 63 -15.590 2.629 -4.332 1.00 0.00 C ATOM 934 C LYS A 63 -14.877 2.103 -3.082 1.00 0.00 C ATOM 935 O LYS A 63 -13.671 2.167 -2.967 1.00 0.00 O ATOM 936 CB LYS A 63 -14.622 2.634 -5.527 1.00 0.00 C ATOM 937 CG LYS A 63 -13.521 3.682 -5.317 1.00 0.00 C ATOM 938 CD LYS A 63 -12.611 3.717 -6.545 1.00 0.00 C ATOM 939 CE LYS A 63 -11.601 2.572 -6.467 1.00 0.00 C ATOM 940 NZ LYS A 63 -10.424 3.000 -5.659 1.00 0.00 N ATOM 0 H LYS A 63 -15.465 4.762 -4.361 1.00 0.00 H new ATOM 0 HA LYS A 63 -16.432 1.978 -4.565 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -14.176 1.647 -5.646 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -15.168 2.850 -6.445 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -13.965 4.664 -5.152 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -12.940 3.441 -4.427 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.206 3.629 -7.454 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.089 4.673 -6.597 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.065 1.694 -6.017 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -11.282 2.285 -7.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -9.931 2.161 -5.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -9.774 3.550 -6.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -10.744 3.589 -4.864 1.00 0.00 H new ATOM 954 N SER A 64 -15.620 1.579 -2.145 1.00 0.00 N ATOM 955 CA SER A 64 -14.991 1.047 -0.904 1.00 0.00 C ATOM 956 C SER A 64 -15.133 -0.478 -0.879 1.00 0.00 C ATOM 957 O SER A 64 -16.053 -1.034 -1.444 1.00 0.00 O ATOM 958 CB SER A 64 -15.690 1.644 0.317 1.00 0.00 C ATOM 959 OG SER A 64 -15.424 0.834 1.456 1.00 0.00 O ATOM 0 H SER A 64 -16.636 1.497 -2.186 1.00 0.00 H new ATOM 0 HA SER A 64 -13.935 1.316 -0.885 1.00 0.00 H new ATOM 0 HB2 SER A 64 -15.338 2.661 0.490 1.00 0.00 H new ATOM 0 HB3 SER A 64 -16.764 1.704 0.142 1.00 0.00 H new ATOM 0 HG SER A 64 -15.870 1.216 2.241 1.00 0.00 H new ATOM 965 N CYS A 65 -14.229 -1.157 -0.229 1.00 0.00 N ATOM 966 CA CYS A 65 -14.310 -2.643 -0.167 1.00 0.00 C ATOM 967 C CYS A 65 -14.953 -3.064 1.158 1.00 0.00 C ATOM 968 O CYS A 65 -16.167 -2.983 1.256 1.00 0.00 O ATOM 969 CB CYS A 65 -12.898 -3.230 -0.263 1.00 0.00 C ATOM 970 SG CYS A 65 -12.994 -5.003 -0.618 1.00 0.00 S ATOM 971 OXT CYS A 65 -14.222 -3.457 2.052 1.00 0.00 O ATOM 0 H CYS A 65 -13.436 -0.746 0.263 1.00 0.00 H new ATOM 0 HA CYS A 65 -14.915 -3.013 -0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -12.336 -2.723 -1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.361 -3.065 0.671 1.00 0.00 H new TER 976 CYS A 65