USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=19 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 39:sc= 1.02 USER MOD Set 1.2: A 63 LYS NZ :NH3+ -176:sc= -0.562 (180deg=-0.605) USER MOD Set 2.1: A 26 ASN :FLIP amide:sc= 0.3 F(o=-0.11,f=0.62) USER MOD Set 2.2: A 30 LYS NZ :NH3+ -166:sc= 0.32 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 107:sc= 0.222 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -146:sc= -0.174 (180deg=-0.91) USER MOD Single : A 9 SER OG : rot 180:sc= -0.369 USER MOD Single : A 13 LYS NZ :NH3+ 158:sc= 0.226 (180deg=0.0962) 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= -0.163 K(o=-0.16,f=-0.99) USER MOD Single : A 24 HIS : no HD1:sc= -0.0536 X(o=-0.054,f=-0.49) USER MOD Single : A 27 THR OG1 : rot 113:sc= 0.844 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -6.51! C(o=-6.5!,f=-8.1!) USER MOD Single : A 34 GLN :FLIP amide:sc= -0.121 F(o=-1.2,f=-0.12) USER MOD Single : A 37 SER OG : rot 97:sc= 0.688 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 65:sc= 0.544 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 -39:sc= -3.01! USER MOD Single : A 57 THR OG1 : rot 180:sc= -1.49! USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.258 8.818 9.467 1.00 0.00 N ATOM 2 CA LYS A 1 0.954 8.112 9.315 1.00 0.00 C ATOM 3 C LYS A 1 1.129 6.910 8.383 1.00 0.00 C ATOM 4 O LYS A 1 1.324 7.058 7.193 1.00 0.00 O ATOM 5 CB LYS A 1 -0.083 9.068 8.719 1.00 0.00 C ATOM 6 CG LYS A 1 -1.475 8.455 8.863 1.00 0.00 C ATOM 7 CD LYS A 1 -2.456 9.190 7.951 1.00 0.00 C ATOM 8 CE LYS A 1 -3.415 8.180 7.322 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.238 8.855 6.280 1.00 0.00 N ATOM 0 H1 LYS A 1 2.139 9.634 10.100 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.961 8.166 9.871 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.585 9.147 8.536 1.00 0.00 H new ATOM 0 HA LYS A 1 0.614 7.771 10.293 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.042 10.031 9.228 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.138 9.254 7.668 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.446 7.397 8.604 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.807 8.521 9.899 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.014 9.932 8.521 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.914 9.728 7.173 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.854 7.357 6.880 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.061 7.750 8.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.890 8.167 5.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.784 9.626 6.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.615 9.244 5.544 1.00 0.00 H new ATOM 25 N GLU A 2 1.062 5.721 8.916 1.00 0.00 N ATOM 26 CA GLU A 2 1.224 4.510 8.062 1.00 0.00 C ATOM 27 C GLU A 2 -0.157 3.997 7.640 1.00 0.00 C ATOM 28 O GLU A 2 -1.173 4.492 8.087 1.00 0.00 O ATOM 29 CB GLU A 2 1.948 3.412 8.851 1.00 0.00 C ATOM 30 CG GLU A 2 3.084 4.020 9.684 1.00 0.00 C ATOM 31 CD GLU A 2 3.114 3.358 11.065 1.00 0.00 C ATOM 32 OE1 GLU A 2 2.403 3.825 11.940 1.00 0.00 O ATOM 33 OE2 GLU A 2 3.845 2.394 11.223 1.00 0.00 O ATOM 0 H GLU A 2 0.902 5.535 9.906 1.00 0.00 H new ATOM 0 HA GLU A 2 1.809 4.769 7.179 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.243 2.898 9.504 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.349 2.666 8.165 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.039 3.875 9.178 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.939 5.095 9.787 1.00 0.00 H new ATOM 40 N GLY A 3 -0.205 3.009 6.784 1.00 0.00 N ATOM 41 CA GLY A 3 -1.527 2.476 6.345 1.00 0.00 C ATOM 42 C GLY A 3 -1.324 1.383 5.293 1.00 0.00 C ATOM 43 O GLY A 3 -0.350 1.382 4.565 1.00 0.00 O ATOM 0 H GLY A 3 0.609 2.552 6.373 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.069 2.073 7.201 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.135 3.281 5.933 1.00 0.00 H new ATOM 47 N TYR A 4 -2.240 0.453 5.207 1.00 0.00 N ATOM 48 CA TYR A 4 -2.105 -0.638 4.200 1.00 0.00 C ATOM 49 C TYR A 4 -2.580 -0.132 2.837 1.00 0.00 C ATOM 50 O TYR A 4 -3.590 0.534 2.731 1.00 0.00 O ATOM 51 CB TYR A 4 -2.973 -1.831 4.614 1.00 0.00 C ATOM 52 CG TYR A 4 -2.339 -2.555 5.779 1.00 0.00 C ATOM 53 CD1 TYR A 4 -1.279 -3.443 5.562 1.00 0.00 C ATOM 54 CD2 TYR A 4 -2.819 -2.343 7.076 1.00 0.00 C ATOM 55 CE1 TYR A 4 -0.699 -4.117 6.643 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.240 -3.018 8.156 1.00 0.00 C ATOM 57 CZ TYR A 4 -1.181 -3.906 7.940 1.00 0.00 C ATOM 58 OH TYR A 4 -0.609 -4.571 9.004 1.00 0.00 O ATOM 0 H TYR A 4 -3.075 0.403 5.791 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.061 -0.945 4.141 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.970 -1.487 4.889 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.092 -2.514 3.773 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.909 -3.608 4.561 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.637 -1.658 7.244 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.121 -4.800 6.476 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.611 -2.853 9.157 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.076 -3.942 9.535 1.00 0.00 H new ATOM 68 N LEU A 5 -1.869 -0.450 1.792 1.00 0.00 N ATOM 69 CA LEU A 5 -2.295 0.006 0.440 1.00 0.00 C ATOM 70 C LEU A 5 -3.503 -0.826 -0.006 1.00 0.00 C ATOM 71 O LEU A 5 -3.891 -1.770 0.653 1.00 0.00 O ATOM 72 CB LEU A 5 -1.146 -0.178 -0.555 1.00 0.00 C ATOM 73 CG LEU A 5 0.084 0.605 -0.081 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.083 0.726 -1.232 1.00 0.00 C ATOM 75 CD2 LEU A 5 -0.337 2.006 0.374 1.00 0.00 C ATOM 0 H LEU A 5 -1.013 -1.005 1.815 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.566 1.061 0.476 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.901 -1.236 -0.649 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.450 0.168 -1.543 1.00 0.00 H new ATOM 0 HG LEU A 5 0.546 0.078 0.754 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.958 1.282 -0.897 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.388 -0.269 -1.556 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.616 1.251 -2.065 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.541 2.558 0.710 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.802 2.534 -0.458 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.050 1.923 1.195 1.00 0.00 H new ATOM 87 N VAL A 6 -4.101 -0.485 -1.115 1.00 0.00 N ATOM 88 CA VAL A 6 -5.285 -1.261 -1.591 1.00 0.00 C ATOM 89 C VAL A 6 -5.409 -1.127 -3.114 1.00 0.00 C ATOM 90 O VAL A 6 -4.534 -0.607 -3.775 1.00 0.00 O ATOM 91 CB VAL A 6 -6.554 -0.714 -0.937 1.00 0.00 C ATOM 92 CG1 VAL A 6 -7.580 -1.837 -0.792 1.00 0.00 C ATOM 93 CG2 VAL A 6 -6.223 -0.154 0.448 1.00 0.00 C ATOM 0 H VAL A 6 -3.823 0.294 -1.711 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.157 -2.310 -1.323 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.963 0.080 -1.562 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.484 -1.446 -0.326 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.823 -2.237 -1.776 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.165 -2.631 -0.170 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.131 0.235 0.910 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.809 -0.947 1.072 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.493 0.649 0.351 1.00 0.00 H new ATOM 103 N LYS A 7 -6.499 -1.589 -3.671 1.00 0.00 N ATOM 104 CA LYS A 7 -6.690 -1.483 -5.150 1.00 0.00 C ATOM 105 C LYS A 7 -7.977 -0.706 -5.432 1.00 0.00 C ATOM 106 O LYS A 7 -9.041 -1.078 -4.991 1.00 0.00 O ATOM 107 CB LYS A 7 -6.809 -2.881 -5.771 1.00 0.00 C ATOM 108 CG LYS A 7 -5.836 -3.851 -5.097 1.00 0.00 C ATOM 109 CD LYS A 7 -6.533 -5.198 -4.888 1.00 0.00 C ATOM 110 CE LYS A 7 -5.992 -6.218 -5.891 1.00 0.00 C ATOM 111 NZ LYS A 7 -6.707 -6.066 -7.190 1.00 0.00 N ATOM 0 H LYS A 7 -7.265 -2.035 -3.166 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.832 -0.969 -5.584 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.830 -3.247 -5.664 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.599 -2.830 -6.839 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.946 -3.980 -5.714 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.505 -3.447 -4.140 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.367 -5.551 -3.870 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.610 -5.085 -5.014 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.921 -6.071 -6.034 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.126 -7.229 -5.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.339 -6.760 -7.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.724 -6.227 -7.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.557 -5.105 -7.558 1.00 0.00 H new ATOM 125 N LYS A 8 -7.890 0.370 -6.165 1.00 0.00 N ATOM 126 CA LYS A 8 -9.118 1.164 -6.471 1.00 0.00 C ATOM 127 C LYS A 8 -10.203 0.241 -7.038 1.00 0.00 C ATOM 128 O LYS A 8 -11.378 0.548 -6.990 1.00 0.00 O ATOM 129 CB LYS A 8 -8.781 2.242 -7.501 1.00 0.00 C ATOM 130 CG LYS A 8 -9.422 3.565 -7.083 1.00 0.00 C ATOM 131 CD LYS A 8 -8.359 4.665 -7.079 1.00 0.00 C ATOM 132 CE LYS A 8 -9.018 6.015 -7.364 1.00 0.00 C ATOM 133 NZ LYS A 8 -9.555 6.023 -8.753 1.00 0.00 N ATOM 0 H LYS A 8 -7.025 0.734 -6.565 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.483 1.631 -5.556 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.700 2.359 -7.581 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.143 1.945 -8.485 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.227 3.825 -7.770 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.866 3.470 -6.092 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.853 4.692 -6.114 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.599 4.454 -7.831 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.822 6.197 -6.651 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.293 6.819 -7.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.470 6.979 -9.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.015 5.354 -9.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.556 5.742 -8.740 1.00 0.00 H new ATOM 147 N SER A 9 -9.815 -0.882 -7.580 1.00 0.00 N ATOM 148 CA SER A 9 -10.819 -1.824 -8.157 1.00 0.00 C ATOM 149 C SER A 9 -11.915 -2.118 -7.127 1.00 0.00 C ATOM 150 O SER A 9 -13.067 -1.786 -7.323 1.00 0.00 O ATOM 151 CB SER A 9 -10.120 -3.132 -8.553 1.00 0.00 C ATOM 152 OG SER A 9 -10.864 -4.243 -8.064 1.00 0.00 O ATOM 0 H SER A 9 -8.845 -1.189 -7.648 1.00 0.00 H new ATOM 0 HA SER A 9 -11.273 -1.370 -9.038 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.029 -3.193 -9.637 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.109 -3.152 -8.146 1.00 0.00 H new ATOM 0 HG SER A 9 -10.415 -5.076 -8.320 1.00 0.00 H new ATOM 158 N ASP A 10 -11.571 -2.746 -6.036 1.00 0.00 N ATOM 159 CA ASP A 10 -12.604 -3.064 -5.011 1.00 0.00 C ATOM 160 C ASP A 10 -12.135 -2.594 -3.634 1.00 0.00 C ATOM 161 O ASP A 10 -12.525 -3.143 -2.629 1.00 0.00 O ATOM 162 CB ASP A 10 -12.840 -4.576 -4.983 1.00 0.00 C ATOM 163 CG ASP A 10 -11.517 -5.308 -5.221 1.00 0.00 C ATOM 164 OD1 ASP A 10 -10.497 -4.803 -4.782 1.00 0.00 O ATOM 165 OD2 ASP A 10 -11.546 -6.362 -5.837 1.00 0.00 O ATOM 0 H ASP A 10 -10.624 -3.051 -5.811 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.532 -2.552 -5.264 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.262 -4.870 -4.022 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.564 -4.855 -5.748 1.00 0.00 H new ATOM 170 N GLY A 11 -11.307 -1.569 -3.599 1.00 0.00 N ATOM 171 CA GLY A 11 -10.787 -1.014 -2.297 1.00 0.00 C ATOM 172 C GLY A 11 -10.864 -2.063 -1.187 1.00 0.00 C ATOM 173 O GLY A 11 -11.427 -1.826 -0.138 1.00 0.00 O ATOM 0 H GLY A 11 -10.964 -1.086 -4.429 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.755 -0.687 -2.423 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -11.367 -0.136 -2.014 1.00 0.00 H new ATOM 177 N CYS A 12 -10.320 -3.225 -1.410 1.00 0.00 N ATOM 178 CA CYS A 12 -10.386 -4.283 -0.363 1.00 0.00 C ATOM 179 C CYS A 12 -9.073 -4.330 0.430 1.00 0.00 C ATOM 180 O CYS A 12 -9.075 -4.168 1.627 1.00 0.00 O ATOM 181 CB CYS A 12 -10.638 -5.639 -1.025 1.00 0.00 C ATOM 182 SG CYS A 12 -12.388 -5.775 -1.470 1.00 0.00 S ATOM 0 H CYS A 12 -9.834 -3.488 -2.267 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.201 -4.054 0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.016 -5.743 -1.914 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -10.360 -6.445 -0.346 1.00 0.00 H new ATOM 187 N LYS A 13 -7.961 -4.545 -0.240 1.00 0.00 N ATOM 188 CA LYS A 13 -6.635 -4.604 0.451 1.00 0.00 C ATOM 189 C LYS A 13 -5.596 -5.240 -0.478 1.00 0.00 C ATOM 190 O LYS A 13 -5.906 -6.105 -1.271 1.00 0.00 O ATOM 191 CB LYS A 13 -6.731 -5.448 1.732 1.00 0.00 C ATOM 192 CG LYS A 13 -6.080 -4.693 2.894 1.00 0.00 C ATOM 193 CD LYS A 13 -6.603 -3.258 2.930 1.00 0.00 C ATOM 194 CE LYS A 13 -6.372 -2.668 4.321 1.00 0.00 C ATOM 195 NZ LYS A 13 -7.632 -2.752 5.111 1.00 0.00 N ATOM 0 H LYS A 13 -7.919 -4.683 -1.250 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.338 -3.588 0.709 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.775 -5.660 1.962 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.235 -6.408 1.585 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.301 -5.195 3.836 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.996 -4.693 2.779 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.094 -2.655 2.178 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.665 -3.240 2.687 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.574 -3.210 4.830 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.050 -1.630 4.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.409 -2.712 6.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.252 -1.955 4.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.116 -3.647 4.898 1.00 0.00 H new ATOM 209 N TYR A 14 -4.361 -4.818 -0.377 1.00 0.00 N ATOM 210 CA TYR A 14 -3.302 -5.390 -1.235 1.00 0.00 C ATOM 211 C TYR A 14 -2.606 -6.526 -0.468 1.00 0.00 C ATOM 212 O TYR A 14 -2.193 -6.358 0.662 1.00 0.00 O ATOM 213 CB TYR A 14 -2.306 -4.285 -1.558 1.00 0.00 C ATOM 214 CG TYR A 14 -1.805 -4.450 -2.971 1.00 0.00 C ATOM 215 CD1 TYR A 14 -2.705 -4.758 -4.000 1.00 0.00 C ATOM 216 CD2 TYR A 14 -0.445 -4.292 -3.255 1.00 0.00 C ATOM 217 CE1 TYR A 14 -2.243 -4.911 -5.311 1.00 0.00 C ATOM 218 CE2 TYR A 14 0.019 -4.446 -4.567 1.00 0.00 C ATOM 219 CZ TYR A 14 -0.881 -4.757 -5.595 1.00 0.00 C ATOM 220 OH TYR A 14 -0.426 -4.909 -6.890 1.00 0.00 O ATOM 0 H TYR A 14 -4.047 -4.095 0.271 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.719 -5.789 -2.160 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.779 -3.310 -1.441 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.470 -4.320 -0.859 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.756 -4.877 -3.781 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.248 -4.051 -2.462 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.937 -5.148 -6.104 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.070 -4.325 -4.786 1.00 0.00 H new ATOM 0 HH TYR A 14 0.543 -4.768 -6.915 1.00 0.00 H new ATOM 230 N ASP A 15 -2.504 -7.690 -1.058 1.00 0.00 N ATOM 231 CA ASP A 15 -1.868 -8.839 -0.341 1.00 0.00 C ATOM 232 C ASP A 15 -0.417 -9.052 -0.808 1.00 0.00 C ATOM 233 O ASP A 15 0.034 -8.486 -1.784 1.00 0.00 O ATOM 234 CB ASP A 15 -2.712 -10.109 -0.602 1.00 0.00 C ATOM 235 CG ASP A 15 -1.836 -11.372 -0.591 1.00 0.00 C ATOM 236 OD1 ASP A 15 -1.561 -11.867 0.489 1.00 0.00 O ATOM 237 OD2 ASP A 15 -1.455 -11.814 -1.661 1.00 0.00 O ATOM 0 H ASP A 15 -2.832 -7.895 -2.002 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.837 -8.624 0.727 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.488 -10.195 0.158 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.217 -10.022 -1.564 1.00 0.00 H new ATOM 242 N CYS A 16 0.297 -9.896 -0.104 1.00 0.00 N ATOM 243 CA CYS A 16 1.711 -10.206 -0.465 1.00 0.00 C ATOM 244 C CYS A 16 2.105 -11.521 0.238 1.00 0.00 C ATOM 245 O CYS A 16 2.131 -11.602 1.450 1.00 0.00 O ATOM 246 CB CYS A 16 2.620 -9.020 -0.044 1.00 0.00 C ATOM 247 SG CYS A 16 3.906 -9.523 1.151 1.00 0.00 S ATOM 0 H CYS A 16 -0.048 -10.390 0.719 1.00 0.00 H new ATOM 0 HA CYS A 16 1.830 -10.338 -1.540 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.095 -8.597 -0.929 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.007 -8.233 0.395 1.00 0.00 H new ATOM 252 N PHE A 17 2.386 -12.552 -0.511 1.00 0.00 N ATOM 253 CA PHE A 17 2.746 -13.857 0.122 1.00 0.00 C ATOM 254 C PHE A 17 4.247 -13.916 0.418 1.00 0.00 C ATOM 255 O PHE A 17 4.670 -14.504 1.394 1.00 0.00 O ATOM 256 CB PHE A 17 2.369 -14.993 -0.831 1.00 0.00 C ATOM 257 CG PHE A 17 2.929 -16.301 -0.318 1.00 0.00 C ATOM 258 CD1 PHE A 17 3.107 -16.506 1.058 1.00 0.00 C ATOM 259 CD2 PHE A 17 3.267 -17.313 -1.223 1.00 0.00 C ATOM 260 CE1 PHE A 17 3.625 -17.724 1.523 1.00 0.00 C ATOM 261 CE2 PHE A 17 3.783 -18.527 -0.759 1.00 0.00 C ATOM 262 CZ PHE A 17 3.961 -18.734 0.612 1.00 0.00 C ATOM 0 H PHE A 17 2.383 -12.550 -1.531 1.00 0.00 H new ATOM 0 HA PHE A 17 2.203 -13.959 1.062 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.285 -15.061 -0.919 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.758 -14.787 -1.828 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.846 -15.727 1.759 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.129 -17.156 -2.283 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.765 -17.883 2.582 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.044 -19.305 -1.461 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.358 -19.673 0.969 1.00 0.00 H new ATOM 272 N TRP A 18 5.059 -13.324 -0.410 1.00 0.00 N ATOM 273 CA TRP A 18 6.511 -13.365 -0.170 1.00 0.00 C ATOM 274 C TRP A 18 6.883 -12.310 0.879 1.00 0.00 C ATOM 275 O TRP A 18 7.142 -11.167 0.563 1.00 0.00 O ATOM 276 CB TRP A 18 7.211 -13.065 -1.484 1.00 0.00 C ATOM 277 CG TRP A 18 8.417 -13.943 -1.638 1.00 0.00 C ATOM 278 CD1 TRP A 18 8.977 -14.285 -2.822 1.00 0.00 C ATOM 279 CD2 TRP A 18 9.212 -14.603 -0.605 1.00 0.00 C ATOM 280 NE1 TRP A 18 10.063 -15.108 -2.583 1.00 0.00 N ATOM 281 CE2 TRP A 18 10.250 -15.330 -1.233 1.00 0.00 C ATOM 282 CE3 TRP A 18 9.138 -14.637 0.800 1.00 0.00 C ATOM 283 CZ2 TRP A 18 11.176 -16.068 -0.498 1.00 0.00 C ATOM 284 CZ3 TRP A 18 10.072 -15.380 1.545 1.00 0.00 C ATOM 285 CH2 TRP A 18 11.090 -16.093 0.894 1.00 0.00 C ATOM 0 H TRP A 18 4.770 -12.813 -1.244 1.00 0.00 H new ATOM 0 HA TRP A 18 6.814 -14.345 0.199 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.525 -13.227 -2.316 1.00 0.00 H new ATOM 0 HB3 TRP A 18 7.508 -12.017 -1.516 1.00 0.00 H new ATOM 0 HD1 TRP A 18 8.632 -13.967 -3.795 1.00 0.00 H new ATOM 0 HE1 TRP A 18 10.654 -15.503 -3.315 1.00 0.00 H new ATOM 0 HE3 TRP A 18 8.359 -14.089 1.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 11.956 -16.618 -1.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 10.005 -15.402 2.623 1.00 0.00 H new ATOM 0 HH2 TRP A 18 11.806 -16.660 1.470 1.00 0.00 H new ATOM 296 N LEU A 19 6.909 -12.686 2.130 1.00 0.00 N ATOM 297 CA LEU A 19 7.261 -11.705 3.194 1.00 0.00 C ATOM 298 C LEU A 19 8.741 -11.339 3.073 1.00 0.00 C ATOM 299 O LEU A 19 9.579 -12.178 2.805 1.00 0.00 O ATOM 300 CB LEU A 19 6.997 -12.324 4.569 1.00 0.00 C ATOM 301 CG LEU A 19 5.497 -12.283 4.868 1.00 0.00 C ATOM 302 CD1 LEU A 19 5.098 -13.528 5.662 1.00 0.00 C ATOM 303 CD2 LEU A 19 5.172 -11.032 5.689 1.00 0.00 C ATOM 0 H LEU A 19 6.702 -13.629 2.459 1.00 0.00 H new ATOM 0 HA LEU A 19 6.652 -10.808 3.080 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.355 -13.353 4.591 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.547 -11.779 5.336 1.00 0.00 H new ATOM 0 HG LEU A 19 4.943 -12.257 3.929 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.029 -13.497 5.874 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.327 -14.420 5.079 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.653 -13.555 6.600 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.103 -11.004 5.901 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.728 -11.057 6.626 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.453 -10.143 5.124 1.00 0.00 H new ATOM 315 N GLY A 20 9.068 -10.090 3.262 1.00 0.00 N ATOM 316 CA GLY A 20 10.493 -9.666 3.152 1.00 0.00 C ATOM 317 C GLY A 20 10.588 -8.459 2.217 1.00 0.00 C ATOM 318 O GLY A 20 9.616 -7.769 1.984 1.00 0.00 O ATOM 0 H GLY A 20 8.410 -9.344 3.488 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.886 -9.411 4.136 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.100 -10.486 2.769 1.00 0.00 H new ATOM 322 N LYS A 21 11.746 -8.196 1.678 1.00 0.00 N ATOM 323 CA LYS A 21 11.888 -7.031 0.758 1.00 0.00 C ATOM 324 C LYS A 21 11.414 -7.431 -0.642 1.00 0.00 C ATOM 325 O LYS A 21 12.056 -8.201 -1.327 1.00 0.00 O ATOM 326 CB LYS A 21 13.357 -6.605 0.697 1.00 0.00 C ATOM 327 CG LYS A 21 13.631 -5.563 1.783 1.00 0.00 C ATOM 328 CD LYS A 21 15.105 -5.626 2.188 1.00 0.00 C ATOM 329 CE LYS A 21 15.259 -6.515 3.425 1.00 0.00 C ATOM 330 NZ LYS A 21 16.169 -7.655 3.112 1.00 0.00 N ATOM 0 H LYS A 21 12.598 -8.735 1.833 1.00 0.00 H new ATOM 0 HA LYS A 21 11.285 -6.200 1.125 1.00 0.00 H new ATOM 0 HB2 LYS A 21 14.004 -7.471 0.837 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.586 -6.191 -0.285 1.00 0.00 H new ATOM 0 HG2 LYS A 21 13.386 -4.566 1.416 1.00 0.00 H new ATOM 0 HG3 LYS A 21 12.996 -5.749 2.649 1.00 0.00 H new ATOM 0 HD2 LYS A 21 15.702 -6.022 1.366 1.00 0.00 H new ATOM 0 HD3 LYS A 21 15.478 -4.624 2.399 1.00 0.00 H new ATOM 0 HE2 LYS A 21 15.660 -5.934 4.255 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.285 -6.890 3.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 16.272 -8.258 3.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 15.769 -8.215 2.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 17.101 -7.288 2.832 1.00 0.00 H new ATOM 344 N ASN A 22 10.292 -6.917 -1.071 1.00 0.00 N ATOM 345 CA ASN A 22 9.780 -7.279 -2.429 1.00 0.00 C ATOM 346 C ASN A 22 9.819 -6.049 -3.337 1.00 0.00 C ATOM 347 O ASN A 22 10.337 -5.011 -2.976 1.00 0.00 O ATOM 348 CB ASN A 22 8.331 -7.794 -2.340 1.00 0.00 C ATOM 349 CG ASN A 22 7.851 -7.805 -0.886 1.00 0.00 C ATOM 350 OD1 ASN A 22 8.207 -8.681 -0.124 1.00 0.00 O ATOM 351 ND2 ASN A 22 7.052 -6.862 -0.469 1.00 0.00 N ATOM 0 H ASN A 22 9.709 -6.266 -0.545 1.00 0.00 H new ATOM 0 HA ASN A 22 10.413 -8.066 -2.840 1.00 0.00 H new ATOM 0 HB2 ASN A 22 7.677 -7.161 -2.940 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.271 -8.800 -2.756 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.726 -6.860 0.497 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.753 -6.126 -1.109 1.00 0.00 H new ATOM 358 N GLU A 23 9.272 -6.160 -4.517 1.00 0.00 N ATOM 359 CA GLU A 23 9.272 -5.004 -5.455 1.00 0.00 C ATOM 360 C GLU A 23 7.907 -4.311 -5.418 1.00 0.00 C ATOM 361 O GLU A 23 7.667 -3.356 -6.130 1.00 0.00 O ATOM 362 CB GLU A 23 9.540 -5.510 -6.875 1.00 0.00 C ATOM 363 CG GLU A 23 10.697 -4.726 -7.494 1.00 0.00 C ATOM 364 CD GLU A 23 11.371 -5.587 -8.562 1.00 0.00 C ATOM 365 OE1 GLU A 23 10.907 -5.570 -9.689 1.00 0.00 O ATOM 366 OE2 GLU A 23 12.339 -6.254 -8.233 1.00 0.00 O ATOM 0 H GLU A 23 8.824 -7.005 -4.872 1.00 0.00 H new ATOM 0 HA GLU A 23 10.047 -4.296 -5.160 1.00 0.00 H new ATOM 0 HB2 GLU A 23 9.780 -6.573 -6.853 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.644 -5.398 -7.486 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.330 -3.799 -7.935 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.418 -4.449 -6.725 1.00 0.00 H new ATOM 373 N HIS A 24 7.006 -4.790 -4.604 1.00 0.00 N ATOM 374 CA HIS A 24 5.655 -4.163 -4.535 1.00 0.00 C ATOM 375 C HIS A 24 5.685 -2.948 -3.602 1.00 0.00 C ATOM 376 O HIS A 24 5.689 -1.815 -4.042 1.00 0.00 O ATOM 377 CB HIS A 24 4.649 -5.189 -4.006 1.00 0.00 C ATOM 378 CG HIS A 24 4.232 -6.107 -5.124 1.00 0.00 C ATOM 379 ND1 HIS A 24 4.987 -6.258 -6.278 1.00 0.00 N ATOM 380 CD2 HIS A 24 3.143 -6.928 -5.279 1.00 0.00 C ATOM 381 CE1 HIS A 24 4.346 -7.141 -7.069 1.00 0.00 C ATOM 382 NE2 HIS A 24 3.216 -7.579 -6.506 1.00 0.00 N ATOM 0 H HIS A 24 7.147 -5.588 -3.984 1.00 0.00 H new ATOM 0 HA HIS A 24 5.360 -3.836 -5.532 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.094 -5.765 -3.195 1.00 0.00 H new ATOM 0 HB3 HIS A 24 3.777 -4.680 -3.595 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.349 -7.050 -4.557 1.00 0.00 H new ATOM 0 HE1 HIS A 24 4.702 -7.456 -8.039 1.00 0.00 H new ATOM 0 HE2 HIS A 24 2.550 -8.247 -6.893 1.00 0.00 H new ATOM 390 N CYS A 25 5.693 -3.176 -2.320 1.00 0.00 N ATOM 391 CA CYS A 25 5.708 -2.039 -1.354 1.00 0.00 C ATOM 392 C CYS A 25 6.855 -1.078 -1.682 1.00 0.00 C ATOM 393 O CYS A 25 6.838 0.073 -1.294 1.00 0.00 O ATOM 394 CB CYS A 25 5.897 -2.586 0.062 1.00 0.00 C ATOM 395 SG CYS A 25 4.375 -2.350 1.011 1.00 0.00 S ATOM 0 H CYS A 25 5.690 -4.104 -1.896 1.00 0.00 H new ATOM 0 HA CYS A 25 4.763 -1.500 -1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.153 -3.645 0.023 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.726 -2.076 0.552 1.00 0.00 H new ATOM 400 N ASN A 26 7.854 -1.534 -2.386 1.00 0.00 N ATOM 401 CA ASN A 26 8.998 -0.635 -2.719 1.00 0.00 C ATOM 402 C ASN A 26 8.641 0.250 -3.921 1.00 0.00 C ATOM 403 O ASN A 26 8.858 1.443 -3.908 1.00 0.00 O ATOM 404 CB ASN A 26 10.229 -1.478 -3.057 1.00 0.00 C ATOM 405 CG ASN A 26 11.021 -1.760 -1.779 1.00 0.00 C ATOM 406 OD1 ASN A 26 12.173 -1.174 -1.597 1.00 0.00 O flip ATOM 407 ND2 ASN A 26 10.588 -2.522 -0.935 1.00 0.00 N flip ATOM 0 H ASN A 26 7.929 -2.486 -2.744 1.00 0.00 H new ATOM 0 HA ASN A 26 9.212 -0.000 -1.859 1.00 0.00 H new ATOM 0 HB2 ASN A 26 9.924 -2.415 -3.523 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.856 -0.953 -3.778 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.688 -2.981 -1.076 1.00 0.00 H new ATOM 0 HD22 ASN A 26 11.125 -2.702 -0.087 1.00 0.00 H new ATOM 414 N THR A 27 8.103 -0.326 -4.958 1.00 0.00 N ATOM 415 CA THR A 27 7.743 0.483 -6.160 1.00 0.00 C ATOM 416 C THR A 27 6.803 1.625 -5.762 1.00 0.00 C ATOM 417 O THR A 27 6.802 2.679 -6.368 1.00 0.00 O ATOM 418 CB THR A 27 7.043 -0.417 -7.186 1.00 0.00 C ATOM 419 OG1 THR A 27 7.908 -1.489 -7.539 1.00 0.00 O ATOM 420 CG2 THR A 27 6.697 0.395 -8.436 1.00 0.00 C ATOM 0 H THR A 27 7.896 -1.322 -5.028 1.00 0.00 H new ATOM 0 HA THR A 27 8.651 0.903 -6.594 1.00 0.00 H new ATOM 0 HB THR A 27 6.125 -0.815 -6.752 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.534 -2.333 -7.210 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.200 -0.249 -9.162 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.033 1.216 -8.164 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.611 0.797 -8.873 1.00 0.00 H new ATOM 428 N GLU A 28 5.992 1.423 -4.759 1.00 0.00 N ATOM 429 CA GLU A 28 5.047 2.499 -4.345 1.00 0.00 C ATOM 430 C GLU A 28 5.616 3.285 -3.156 1.00 0.00 C ATOM 431 O GLU A 28 6.012 4.425 -3.286 1.00 0.00 O ATOM 432 CB GLU A 28 3.710 1.872 -3.943 1.00 0.00 C ATOM 433 CG GLU A 28 2.821 1.736 -5.178 1.00 0.00 C ATOM 434 CD GLU A 28 2.548 3.123 -5.761 1.00 0.00 C ATOM 435 OE1 GLU A 28 1.723 3.827 -5.200 1.00 0.00 O ATOM 436 OE2 GLU A 28 3.168 3.460 -6.756 1.00 0.00 O ATOM 0 H GLU A 28 5.943 0.564 -4.211 1.00 0.00 H new ATOM 0 HA GLU A 28 4.903 3.182 -5.182 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.876 0.894 -3.491 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.217 2.490 -3.193 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.307 1.106 -5.922 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.882 1.250 -4.913 1.00 0.00 H new ATOM 443 N CYS A 29 5.634 2.692 -1.995 1.00 0.00 N ATOM 444 CA CYS A 29 6.149 3.412 -0.791 1.00 0.00 C ATOM 445 C CYS A 29 7.523 4.032 -1.068 1.00 0.00 C ATOM 446 O CYS A 29 7.926 4.971 -0.409 1.00 0.00 O ATOM 447 CB CYS A 29 6.271 2.429 0.373 1.00 0.00 C ATOM 448 SG CYS A 29 6.749 3.332 1.867 1.00 0.00 S ATOM 0 H CYS A 29 5.314 1.738 -1.825 1.00 0.00 H new ATOM 0 HA CYS A 29 5.449 4.210 -0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.323 1.915 0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.013 1.664 0.143 1.00 0.00 H new ATOM 453 N LYS A 30 8.257 3.520 -2.017 1.00 0.00 N ATOM 454 CA LYS A 30 9.606 4.098 -2.293 1.00 0.00 C ATOM 455 C LYS A 30 9.537 5.062 -3.481 1.00 0.00 C ATOM 456 O LYS A 30 10.203 6.078 -3.503 1.00 0.00 O ATOM 457 CB LYS A 30 10.595 2.973 -2.605 1.00 0.00 C ATOM 458 CG LYS A 30 12.017 3.460 -2.327 1.00 0.00 C ATOM 459 CD LYS A 30 12.506 2.884 -0.998 1.00 0.00 C ATOM 460 CE LYS A 30 13.876 2.232 -1.197 1.00 0.00 C ATOM 461 NZ LYS A 30 13.989 1.031 -0.322 1.00 0.00 N ATOM 0 H LYS A 30 7.987 2.735 -2.609 1.00 0.00 H new ATOM 0 HA LYS A 30 9.941 4.645 -1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.372 2.098 -1.995 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.500 2.668 -3.647 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.682 3.153 -3.134 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.039 4.549 -2.293 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.573 3.674 -0.250 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.793 2.150 -0.624 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.007 1.947 -2.241 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.667 2.944 -0.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.983 0.728 -0.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.652 1.265 0.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.411 0.260 -0.714 1.00 0.00 H new ATOM 475 N ALA A 31 8.747 4.755 -4.470 1.00 0.00 N ATOM 476 CA ALA A 31 8.653 5.662 -5.649 1.00 0.00 C ATOM 477 C ALA A 31 8.551 7.112 -5.172 1.00 0.00 C ATOM 478 O ALA A 31 8.120 7.385 -4.068 1.00 0.00 O ATOM 479 CB ALA A 31 7.414 5.309 -6.469 1.00 0.00 C ATOM 0 H ALA A 31 8.164 3.919 -4.515 1.00 0.00 H new ATOM 0 HA ALA A 31 9.543 5.544 -6.267 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.347 5.973 -7.331 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.486 4.277 -6.811 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.524 5.425 -5.851 1.00 0.00 H new ATOM 485 N LYS A 32 8.940 8.047 -5.997 1.00 0.00 N ATOM 486 CA LYS A 32 8.861 9.474 -5.587 1.00 0.00 C ATOM 487 C LYS A 32 7.467 10.015 -5.893 1.00 0.00 C ATOM 488 O LYS A 32 7.094 11.083 -5.452 1.00 0.00 O ATOM 489 CB LYS A 32 9.908 10.290 -6.350 1.00 0.00 C ATOM 490 CG LYS A 32 9.640 10.195 -7.853 1.00 0.00 C ATOM 491 CD LYS A 32 10.910 9.736 -8.573 1.00 0.00 C ATOM 492 CE LYS A 32 10.957 10.356 -9.971 1.00 0.00 C ATOM 493 NZ LYS A 32 11.510 9.363 -10.935 1.00 0.00 N ATOM 0 H LYS A 32 9.308 7.883 -6.934 1.00 0.00 H new ATOM 0 HA LYS A 32 9.055 9.553 -4.517 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.875 11.331 -6.030 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.908 9.918 -6.125 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.828 9.494 -8.044 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.322 11.164 -8.238 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.791 10.031 -8.003 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.927 8.649 -8.645 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.957 10.661 -10.279 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.575 11.254 -9.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.543 9.783 -11.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.471 9.093 -10.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.903 8.519 -10.950 1.00 0.00 H new ATOM 507 N ASN A 33 6.690 9.283 -6.636 1.00 0.00 N ATOM 508 CA ASN A 33 5.316 9.754 -6.961 1.00 0.00 C ATOM 509 C ASN A 33 4.566 10.016 -5.657 1.00 0.00 C ATOM 510 O ASN A 33 3.769 10.928 -5.557 1.00 0.00 O ATOM 511 CB ASN A 33 4.579 8.683 -7.771 1.00 0.00 C ATOM 512 CG ASN A 33 4.308 7.465 -6.884 1.00 0.00 C ATOM 513 OD1 ASN A 33 3.565 7.550 -5.927 1.00 0.00 O ATOM 514 ND2 ASN A 33 4.883 6.328 -7.164 1.00 0.00 N ATOM 0 H ASN A 33 6.945 8.379 -7.033 1.00 0.00 H new ATOM 0 HA ASN A 33 5.369 10.669 -7.550 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.640 9.084 -8.153 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.176 8.391 -8.635 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.709 5.511 -6.579 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.507 6.256 -7.968 1.00 0.00 H new ATOM 521 N GLN A 34 4.818 9.220 -4.653 1.00 0.00 N ATOM 522 CA GLN A 34 4.127 9.418 -3.349 1.00 0.00 C ATOM 523 C GLN A 34 5.031 10.221 -2.410 1.00 0.00 C ATOM 524 O GLN A 34 4.678 11.294 -1.959 1.00 0.00 O ATOM 525 CB GLN A 34 3.826 8.054 -2.725 1.00 0.00 C ATOM 526 CG GLN A 34 2.334 7.749 -2.860 1.00 0.00 C ATOM 527 CD GLN A 34 2.130 6.240 -2.992 1.00 0.00 C ATOM 528 OE1 GLN A 34 3.034 5.429 -2.517 1.00 0.00 O flip ATOM 529 NE2 GLN A 34 1.138 5.794 -3.532 1.00 0.00 N flip ATOM 0 H GLN A 34 5.474 8.440 -4.681 1.00 0.00 H new ATOM 0 HA GLN A 34 3.195 9.961 -3.507 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.412 7.279 -3.219 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.115 8.051 -1.674 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.795 8.124 -1.990 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.925 8.259 -3.732 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.431 6.428 -3.904 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.012 4.785 -3.614 1.00 0.00 H new ATOM 538 N GLY A 35 6.198 9.713 -2.112 1.00 0.00 N ATOM 539 CA GLY A 35 7.125 10.451 -1.205 1.00 0.00 C ATOM 540 C GLY A 35 7.250 9.700 0.125 1.00 0.00 C ATOM 541 O GLY A 35 7.474 10.292 1.162 1.00 0.00 O ATOM 0 H GLY A 35 6.549 8.820 -2.457 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.105 10.549 -1.672 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.752 11.460 -1.031 1.00 0.00 H new ATOM 545 N GLY A 36 7.109 8.400 0.104 1.00 0.00 N ATOM 546 CA GLY A 36 7.222 7.619 1.369 1.00 0.00 C ATOM 547 C GLY A 36 8.696 7.446 1.736 1.00 0.00 C ATOM 548 O GLY A 36 9.557 8.127 1.219 1.00 0.00 O ATOM 0 H GLY A 36 6.921 7.848 -0.733 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.695 8.132 2.173 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.750 6.644 1.249 1.00 0.00 H new ATOM 552 N SER A 37 8.996 6.539 2.629 1.00 0.00 N ATOM 553 CA SER A 37 10.418 6.327 3.027 1.00 0.00 C ATOM 554 C SER A 37 10.738 4.830 3.020 1.00 0.00 C ATOM 555 O SER A 37 11.716 4.400 2.441 1.00 0.00 O ATOM 556 CB SER A 37 10.647 6.889 4.429 1.00 0.00 C ATOM 557 OG SER A 37 9.683 6.339 5.321 1.00 0.00 O ATOM 0 H SER A 37 8.319 5.938 3.099 1.00 0.00 H new ATOM 0 HA SER A 37 11.069 6.840 2.319 1.00 0.00 H new ATOM 0 HB2 SER A 37 11.654 6.648 4.770 1.00 0.00 H new ATOM 0 HB3 SER A 37 10.567 7.976 4.415 1.00 0.00 H new ATOM 0 HG SER A 37 10.074 5.576 5.796 1.00 0.00 H new ATOM 563 N TYR A 38 9.926 4.032 3.660 1.00 0.00 N ATOM 564 CA TYR A 38 10.194 2.567 3.685 1.00 0.00 C ATOM 565 C TYR A 38 8.873 1.801 3.600 1.00 0.00 C ATOM 566 O TYR A 38 7.903 2.137 4.255 1.00 0.00 O ATOM 567 CB TYR A 38 10.912 2.197 4.986 1.00 0.00 C ATOM 568 CG TYR A 38 11.948 3.246 5.309 1.00 0.00 C ATOM 569 CD1 TYR A 38 13.112 3.343 4.538 1.00 0.00 C ATOM 570 CD2 TYR A 38 11.743 4.122 6.379 1.00 0.00 C ATOM 571 CE1 TYR A 38 14.073 4.316 4.840 1.00 0.00 C ATOM 572 CE2 TYR A 38 12.701 5.095 6.681 1.00 0.00 C ATOM 573 CZ TYR A 38 13.866 5.192 5.913 1.00 0.00 C ATOM 574 OH TYR A 38 14.812 6.152 6.212 1.00 0.00 O ATOM 0 H TYR A 38 9.092 4.331 4.165 1.00 0.00 H new ATOM 0 HA TYR A 38 10.823 2.303 2.835 1.00 0.00 H new ATOM 0 HB2 TYR A 38 10.192 2.119 5.801 1.00 0.00 H new ATOM 0 HB3 TYR A 38 11.387 1.221 4.886 1.00 0.00 H new ATOM 0 HD1 TYR A 38 13.269 2.667 3.710 1.00 0.00 H new ATOM 0 HD2 TYR A 38 10.844 4.047 6.973 1.00 0.00 H new ATOM 0 HE1 TYR A 38 14.972 4.391 4.246 1.00 0.00 H new ATOM 0 HE2 TYR A 38 12.541 5.772 7.507 1.00 0.00 H new ATOM 0 HH TYR A 38 14.513 6.677 6.984 1.00 0.00 H new ATOM 584 N GLY A 39 8.830 0.770 2.799 1.00 0.00 N ATOM 585 CA GLY A 39 7.576 -0.027 2.670 1.00 0.00 C ATOM 586 C GLY A 39 7.921 -1.519 2.721 1.00 0.00 C ATOM 587 O GLY A 39 8.887 -1.960 2.133 1.00 0.00 O ATOM 0 H GLY A 39 9.610 0.445 2.228 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.885 0.227 3.474 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.074 0.211 1.732 1.00 0.00 H new ATOM 591 N TYR A 40 7.146 -2.295 3.426 1.00 0.00 N ATOM 592 CA TYR A 40 7.436 -3.755 3.521 1.00 0.00 C ATOM 593 C TYR A 40 6.126 -4.523 3.640 1.00 0.00 C ATOM 594 O TYR A 40 5.063 -3.989 3.415 1.00 0.00 O ATOM 595 CB TYR A 40 8.298 -4.030 4.758 1.00 0.00 C ATOM 596 CG TYR A 40 7.752 -3.266 5.944 1.00 0.00 C ATOM 597 CD1 TYR A 40 7.779 -1.865 5.952 1.00 0.00 C ATOM 598 CD2 TYR A 40 7.222 -3.958 7.040 1.00 0.00 C ATOM 599 CE1 TYR A 40 7.280 -1.159 7.051 1.00 0.00 C ATOM 600 CE2 TYR A 40 6.721 -3.251 8.139 1.00 0.00 C ATOM 601 CZ TYR A 40 6.751 -1.852 8.144 1.00 0.00 C ATOM 602 OH TYR A 40 6.258 -1.154 9.229 1.00 0.00 O ATOM 0 H TYR A 40 6.323 -1.982 3.941 1.00 0.00 H new ATOM 0 HA TYR A 40 7.971 -4.076 2.627 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.308 -5.098 4.975 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.329 -3.734 4.567 1.00 0.00 H new ATOM 0 HD1 TYR A 40 8.186 -1.329 5.107 1.00 0.00 H new ATOM 0 HD2 TYR A 40 7.200 -5.038 7.037 1.00 0.00 H new ATOM 0 HE1 TYR A 40 7.303 -0.079 7.056 1.00 0.00 H new ATOM 0 HE2 TYR A 40 6.311 -3.785 8.983 1.00 0.00 H new ATOM 0 HH TYR A 40 5.473 -0.635 8.955 1.00 0.00 H new ATOM 612 N CYS A 41 6.188 -5.774 3.992 1.00 0.00 N ATOM 613 CA CYS A 41 4.934 -6.565 4.124 1.00 0.00 C ATOM 614 C CYS A 41 4.625 -6.798 5.601 1.00 0.00 C ATOM 615 O CYS A 41 5.495 -7.119 6.386 1.00 0.00 O ATOM 616 CB CYS A 41 5.093 -7.911 3.421 1.00 0.00 C ATOM 617 SG CYS A 41 3.479 -8.459 2.813 1.00 0.00 S ATOM 0 H CYS A 41 7.049 -6.283 4.194 1.00 0.00 H new ATOM 0 HA CYS A 41 4.115 -6.012 3.664 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.796 -7.821 2.593 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.505 -8.648 4.110 1.00 0.00 H new ATOM 622 N TYR A 42 3.389 -6.642 5.984 1.00 0.00 N ATOM 623 CA TYR A 42 3.019 -6.857 7.406 1.00 0.00 C ATOM 624 C TYR A 42 2.004 -7.999 7.509 1.00 0.00 C ATOM 625 O TYR A 42 0.810 -7.788 7.439 1.00 0.00 O ATOM 626 CB TYR A 42 2.418 -5.585 7.973 1.00 0.00 C ATOM 627 CG TYR A 42 2.884 -5.406 9.396 1.00 0.00 C ATOM 628 CD1 TYR A 42 2.227 -6.074 10.436 1.00 0.00 C ATOM 629 CD2 TYR A 42 3.975 -4.579 9.674 1.00 0.00 C ATOM 630 CE1 TYR A 42 2.664 -5.913 11.757 1.00 0.00 C ATOM 631 CE2 TYR A 42 4.413 -4.417 10.993 1.00 0.00 C ATOM 632 CZ TYR A 42 3.758 -5.084 12.035 1.00 0.00 C ATOM 633 OH TYR A 42 4.191 -4.927 13.336 1.00 0.00 O ATOM 0 H TYR A 42 2.619 -6.374 5.371 1.00 0.00 H new ATOM 0 HA TYR A 42 3.911 -7.119 7.975 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.716 -4.728 7.370 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.330 -5.636 7.938 1.00 0.00 H new ATOM 0 HD1 TYR A 42 1.384 -6.713 10.220 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.481 -4.064 8.870 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.158 -6.428 12.560 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.256 -3.777 11.207 1.00 0.00 H new ATOM 0 HH TYR A 42 4.960 -4.320 13.354 1.00 0.00 H new ATOM 643 N ALA A 43 2.489 -9.210 7.663 1.00 0.00 N ATOM 644 CA ALA A 43 1.593 -10.398 7.767 1.00 0.00 C ATOM 645 C ALA A 43 1.270 -10.892 6.378 1.00 0.00 C ATOM 646 O ALA A 43 1.597 -11.997 6.001 1.00 0.00 O ATOM 647 CB ALA A 43 0.300 -10.025 8.495 1.00 0.00 C ATOM 0 H ALA A 43 3.485 -9.424 7.721 1.00 0.00 H new ATOM 0 HA ALA A 43 2.097 -11.182 8.332 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.345 -10.901 8.564 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.537 -9.669 9.498 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.215 -9.239 7.943 1.00 0.00 H new ATOM 653 N PHE A 44 0.644 -10.070 5.620 1.00 0.00 N ATOM 654 CA PHE A 44 0.274 -10.443 4.220 1.00 0.00 C ATOM 655 C PHE A 44 -0.226 -9.204 3.468 1.00 0.00 C ATOM 656 O PHE A 44 -0.947 -9.312 2.496 1.00 0.00 O ATOM 657 CB PHE A 44 -0.852 -11.488 4.239 1.00 0.00 C ATOM 658 CG PHE A 44 -0.287 -12.850 4.559 1.00 0.00 C ATOM 659 CD1 PHE A 44 0.521 -13.513 3.629 1.00 0.00 C ATOM 660 CD2 PHE A 44 -0.569 -13.448 5.793 1.00 0.00 C ATOM 661 CE1 PHE A 44 1.047 -14.773 3.933 1.00 0.00 C ATOM 662 CE2 PHE A 44 -0.043 -14.708 6.097 1.00 0.00 C ATOM 663 CZ PHE A 44 0.765 -15.371 5.167 1.00 0.00 C ATOM 0 H PHE A 44 0.359 -9.132 5.901 1.00 0.00 H new ATOM 0 HA PHE A 44 1.154 -10.852 3.723 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.602 -11.213 4.981 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.354 -11.512 3.272 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.739 -13.052 2.677 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.193 -12.936 6.511 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.671 -15.285 3.215 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -0.261 -15.169 7.049 1.00 0.00 H new ATOM 0 HZ PHE A 44 1.171 -16.344 5.401 1.00 0.00 H new ATOM 673 N ALA A 45 0.139 -8.025 3.904 1.00 0.00 N ATOM 674 CA ALA A 45 -0.340 -6.802 3.201 1.00 0.00 C ATOM 675 C ALA A 45 0.817 -5.822 3.015 1.00 0.00 C ATOM 676 O ALA A 45 1.934 -6.076 3.419 1.00 0.00 O ATOM 677 CB ALA A 45 -1.438 -6.137 4.032 1.00 0.00 C ATOM 0 H ALA A 45 0.743 -7.859 4.709 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.735 -7.081 2.224 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.790 -5.242 3.520 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.268 -6.832 4.161 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.039 -5.863 5.009 1.00 0.00 H new ATOM 683 N CYS A 46 0.555 -4.697 2.404 1.00 0.00 N ATOM 684 CA CYS A 46 1.632 -3.691 2.192 1.00 0.00 C ATOM 685 C CYS A 46 1.573 -2.651 3.309 1.00 0.00 C ATOM 686 O CYS A 46 0.511 -2.236 3.727 1.00 0.00 O ATOM 687 CB CYS A 46 1.429 -3.001 0.840 1.00 0.00 C ATOM 688 SG CYS A 46 2.935 -3.160 -0.151 1.00 0.00 S ATOM 0 H CYS A 46 -0.361 -4.432 2.042 1.00 0.00 H new ATOM 0 HA CYS A 46 2.603 -4.186 2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.586 -3.449 0.314 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.189 -1.948 0.989 1.00 0.00 H new ATOM 693 N TRP A 47 2.701 -2.229 3.801 1.00 0.00 N ATOM 694 CA TRP A 47 2.708 -1.221 4.894 1.00 0.00 C ATOM 695 C TRP A 47 3.719 -0.123 4.567 1.00 0.00 C ATOM 696 O TRP A 47 4.878 -0.390 4.314 1.00 0.00 O ATOM 697 CB TRP A 47 3.096 -1.900 6.210 1.00 0.00 C ATOM 698 CG TRP A 47 2.980 -0.921 7.333 1.00 0.00 C ATOM 699 CD1 TRP A 47 3.780 0.154 7.509 1.00 0.00 C ATOM 700 CD2 TRP A 47 2.027 -0.908 8.434 1.00 0.00 C ATOM 701 NE1 TRP A 47 3.379 0.825 8.652 1.00 0.00 N ATOM 702 CE2 TRP A 47 2.300 0.208 9.255 1.00 0.00 C ATOM 703 CE3 TRP A 47 0.961 -1.751 8.796 1.00 0.00 C ATOM 704 CZ2 TRP A 47 1.545 0.482 10.394 1.00 0.00 C ATOM 705 CZ3 TRP A 47 0.196 -1.478 9.945 1.00 0.00 C ATOM 706 CH2 TRP A 47 0.489 -0.362 10.742 1.00 0.00 C ATOM 0 H TRP A 47 3.622 -2.540 3.492 1.00 0.00 H new ATOM 0 HA TRP A 47 1.715 -0.782 4.992 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.448 -2.757 6.393 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.116 -2.279 6.148 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.597 0.442 6.864 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.826 1.671 9.005 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.728 -2.613 8.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 1.776 1.343 11.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -0.621 -2.131 10.214 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -0.101 -0.156 11.623 1.00 0.00 H new ATOM 717 N CYS A 48 3.294 1.110 4.569 1.00 0.00 N ATOM 718 CA CYS A 48 4.233 2.224 4.258 1.00 0.00 C ATOM 719 C CYS A 48 4.027 3.354 5.264 1.00 0.00 C ATOM 720 O CYS A 48 2.912 3.677 5.627 1.00 0.00 O ATOM 721 CB CYS A 48 3.958 2.740 2.847 1.00 0.00 C ATOM 722 SG CYS A 48 5.025 4.161 2.510 1.00 0.00 S ATOM 0 H CYS A 48 2.336 1.395 4.773 1.00 0.00 H new ATOM 0 HA CYS A 48 5.260 1.865 4.319 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.142 1.952 2.117 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.911 3.026 2.750 1.00 0.00 H new ATOM 727 N GLU A 49 5.088 3.959 5.725 1.00 0.00 N ATOM 728 CA GLU A 49 4.933 5.064 6.711 1.00 0.00 C ATOM 729 C GLU A 49 5.291 6.403 6.054 1.00 0.00 C ATOM 730 O GLU A 49 6.190 6.491 5.239 1.00 0.00 O ATOM 731 CB GLU A 49 5.849 4.812 7.918 1.00 0.00 C ATOM 732 CG GLU A 49 7.317 4.911 7.495 1.00 0.00 C ATOM 733 CD GLU A 49 7.917 3.506 7.400 1.00 0.00 C ATOM 734 OE1 GLU A 49 7.911 2.811 8.402 1.00 0.00 O ATOM 735 OE2 GLU A 49 8.375 3.152 6.326 1.00 0.00 O ATOM 0 H GLU A 49 6.049 3.737 5.463 1.00 0.00 H new ATOM 0 HA GLU A 49 3.897 5.101 7.049 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.639 5.539 8.702 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.649 3.826 8.336 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.396 5.417 6.533 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.875 5.508 8.216 1.00 0.00 H new ATOM 742 N GLY A 50 4.591 7.448 6.407 1.00 0.00 N ATOM 743 CA GLY A 50 4.888 8.784 5.814 1.00 0.00 C ATOM 744 C GLY A 50 4.023 9.014 4.568 1.00 0.00 C ATOM 745 O GLY A 50 4.519 9.393 3.525 1.00 0.00 O ATOM 0 H GLY A 50 3.826 7.434 7.081 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.697 9.567 6.548 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.944 8.846 5.550 1.00 0.00 H new ATOM 749 N LEU A 51 2.735 8.804 4.664 1.00 0.00 N ATOM 750 CA LEU A 51 1.858 9.030 3.475 1.00 0.00 C ATOM 751 C LEU A 51 1.003 10.290 3.706 1.00 0.00 C ATOM 752 O LEU A 51 0.347 10.408 4.722 1.00 0.00 O ATOM 753 CB LEU A 51 0.929 7.821 3.268 1.00 0.00 C ATOM 754 CG LEU A 51 1.717 6.624 2.713 1.00 0.00 C ATOM 755 CD1 LEU A 51 2.702 7.091 1.636 1.00 0.00 C ATOM 756 CD2 LEU A 51 2.486 5.950 3.850 1.00 0.00 C ATOM 0 H LEU A 51 2.255 8.488 5.507 1.00 0.00 H new ATOM 0 HA LEU A 51 2.482 9.160 2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.461 7.549 4.214 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.126 8.086 2.580 1.00 0.00 H new ATOM 0 HG LEU A 51 1.018 5.914 2.269 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.254 6.233 1.251 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.153 7.565 0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.400 7.808 2.068 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.045 5.101 3.458 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.177 6.665 4.296 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.784 5.603 4.608 1.00 0.00 H new ATOM 768 N PRO A 52 1.036 11.199 2.752 1.00 0.00 N ATOM 769 CA PRO A 52 0.268 12.446 2.844 1.00 0.00 C ATOM 770 C PRO A 52 -1.226 12.141 2.988 1.00 0.00 C ATOM 771 O PRO A 52 -1.682 11.054 2.687 1.00 0.00 O ATOM 772 CB PRO A 52 0.545 13.182 1.522 1.00 0.00 C ATOM 773 CG PRO A 52 1.579 12.334 0.725 1.00 0.00 C ATOM 774 CD PRO A 52 1.833 11.046 1.527 1.00 0.00 C ATOM 0 HA PRO A 52 0.553 13.043 3.710 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.375 13.303 0.950 1.00 0.00 H new ATOM 0 HB3 PRO A 52 0.935 14.182 1.714 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.198 12.099 -0.269 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.507 12.890 0.587 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.527 10.164 0.965 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.892 10.926 1.757 1.00 0.00 H new ATOM 782 N GLU A 53 -1.989 13.093 3.448 1.00 0.00 N ATOM 783 CA GLU A 53 -3.452 12.863 3.614 1.00 0.00 C ATOM 784 C GLU A 53 -4.152 12.997 2.259 1.00 0.00 C ATOM 785 O GLU A 53 -5.152 12.358 2.001 1.00 0.00 O ATOM 786 CB GLU A 53 -4.021 13.905 4.578 1.00 0.00 C ATOM 787 CG GLU A 53 -3.506 15.293 4.186 1.00 0.00 C ATOM 788 CD GLU A 53 -4.690 16.244 3.999 1.00 0.00 C ATOM 789 OE1 GLU A 53 -5.680 15.821 3.428 1.00 0.00 O ATOM 790 OE2 GLU A 53 -4.585 17.382 4.428 1.00 0.00 O ATOM 0 H GLU A 53 -1.663 14.021 3.717 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.617 11.861 4.011 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.110 13.887 4.549 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.726 13.671 5.601 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.837 15.675 4.957 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.927 15.231 3.265 1.00 0.00 H new ATOM 797 N SER A 54 -3.638 13.828 1.391 1.00 0.00 N ATOM 798 CA SER A 54 -4.281 14.007 0.055 1.00 0.00 C ATOM 799 C SER A 54 -3.897 12.847 -0.869 1.00 0.00 C ATOM 800 O SER A 54 -4.198 12.855 -2.046 1.00 0.00 O ATOM 801 CB SER A 54 -3.812 15.325 -0.564 1.00 0.00 C ATOM 802 OG SER A 54 -2.656 15.085 -1.356 1.00 0.00 O ATOM 0 H SER A 54 -2.802 14.390 1.549 1.00 0.00 H new ATOM 0 HA SER A 54 -5.364 14.024 0.179 1.00 0.00 H new ATOM 0 HB2 SER A 54 -4.604 15.755 -1.177 1.00 0.00 H new ATOM 0 HB3 SER A 54 -3.587 16.049 0.219 1.00 0.00 H new ATOM 0 HG SER A 54 -2.353 15.927 -1.756 1.00 0.00 H new ATOM 808 N THR A 55 -3.233 11.849 -0.350 1.00 0.00 N ATOM 809 CA THR A 55 -2.836 10.698 -1.204 1.00 0.00 C ATOM 810 C THR A 55 -3.924 9.617 -1.140 1.00 0.00 C ATOM 811 O THR A 55 -4.456 9.343 -0.082 1.00 0.00 O ATOM 812 CB THR A 55 -1.524 10.120 -0.681 1.00 0.00 C ATOM 813 OG1 THR A 55 -0.694 11.177 -0.223 1.00 0.00 O ATOM 814 CG2 THR A 55 -0.816 9.357 -1.801 1.00 0.00 C ATOM 0 H THR A 55 -2.950 11.783 0.628 1.00 0.00 H new ATOM 0 HA THR A 55 -2.711 11.030 -2.235 1.00 0.00 H new ATOM 0 HB THR A 55 -1.730 9.437 0.143 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.776 11.943 -0.829 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.121 8.945 -1.425 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.455 8.546 -2.149 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.608 10.035 -2.628 1.00 0.00 H new ATOM 822 N PRO A 56 -4.224 9.030 -2.277 1.00 0.00 N ATOM 823 CA PRO A 56 -5.244 7.980 -2.357 1.00 0.00 C ATOM 824 C PRO A 56 -4.811 6.773 -1.522 1.00 0.00 C ATOM 825 O PRO A 56 -3.831 6.121 -1.823 1.00 0.00 O ATOM 826 CB PRO A 56 -5.316 7.609 -3.845 1.00 0.00 C ATOM 827 CG PRO A 56 -4.252 8.467 -4.592 1.00 0.00 C ATOM 828 CD PRO A 56 -3.573 9.369 -3.547 1.00 0.00 C ATOM 0 HA PRO A 56 -6.211 8.306 -1.974 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -5.119 6.546 -3.985 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -6.313 7.804 -4.241 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -3.518 7.827 -5.082 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -4.721 9.068 -5.371 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.500 9.184 -3.503 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -3.705 10.423 -3.790 1.00 0.00 H new ATOM 836 N THR A 57 -5.525 6.469 -0.477 1.00 0.00 N ATOM 837 CA THR A 57 -5.140 5.306 0.367 1.00 0.00 C ATOM 838 C THR A 57 -6.299 4.931 1.291 1.00 0.00 C ATOM 839 O THR A 57 -7.021 5.779 1.776 1.00 0.00 O ATOM 840 CB THR A 57 -3.916 5.673 1.212 1.00 0.00 C ATOM 841 OG1 THR A 57 -3.186 6.708 0.566 1.00 0.00 O ATOM 842 CG2 THR A 57 -3.022 4.445 1.380 1.00 0.00 C ATOM 0 H THR A 57 -6.357 6.974 -0.171 1.00 0.00 H new ATOM 0 HA THR A 57 -4.902 4.458 -0.276 1.00 0.00 H new ATOM 0 HB THR A 57 -4.244 6.018 2.193 1.00 0.00 H new ATOM 0 HG1 THR A 57 -2.404 6.943 1.107 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.152 4.708 1.981 1.00 0.00 H new ATOM 0 HG22 THR A 57 -3.581 3.653 1.878 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.694 4.097 0.400 1.00 0.00 H new ATOM 850 N TYR A 58 -6.477 3.665 1.544 1.00 0.00 N ATOM 851 CA TYR A 58 -7.581 3.229 2.444 1.00 0.00 C ATOM 852 C TYR A 58 -7.618 4.146 3.675 1.00 0.00 C ATOM 853 O TYR A 58 -6.585 4.577 4.148 1.00 0.00 O ATOM 854 CB TYR A 58 -7.322 1.787 2.891 1.00 0.00 C ATOM 855 CG TYR A 58 -8.593 0.982 2.770 1.00 0.00 C ATOM 856 CD1 TYR A 58 -9.328 1.010 1.579 1.00 0.00 C ATOM 857 CD2 TYR A 58 -9.036 0.206 3.849 1.00 0.00 C ATOM 858 CE1 TYR A 58 -10.507 0.262 1.466 1.00 0.00 C ATOM 859 CE2 TYR A 58 -10.215 -0.543 3.736 1.00 0.00 C ATOM 860 CZ TYR A 58 -10.950 -0.515 2.544 1.00 0.00 C ATOM 861 OH TYR A 58 -12.113 -1.251 2.431 1.00 0.00 O ATOM 0 H TYR A 58 -5.904 2.911 1.165 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.534 3.284 1.918 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.538 1.341 2.279 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -6.968 1.773 3.922 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.986 1.608 0.747 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -8.469 0.185 4.768 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -11.075 0.284 0.547 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -10.557 -1.141 4.568 1.00 0.00 H new ATOM 0 HH TYR A 58 -12.166 -1.644 1.535 1.00 0.00 H new ATOM 871 N PRO A 59 -8.807 4.399 4.175 1.00 0.00 N ATOM 872 CA PRO A 59 -10.060 3.963 3.537 1.00 0.00 C ATOM 873 C PRO A 59 -10.281 4.712 2.216 1.00 0.00 C ATOM 874 O PRO A 59 -9.668 5.730 1.955 1.00 0.00 O ATOM 875 CB PRO A 59 -11.161 4.331 4.543 1.00 0.00 C ATOM 876 CG PRO A 59 -10.485 5.116 5.707 1.00 0.00 C ATOM 877 CD PRO A 59 -8.972 5.139 5.428 1.00 0.00 C ATOM 0 HA PRO A 59 -10.050 2.899 3.301 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -11.930 4.939 4.066 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -11.652 3.434 4.920 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.880 6.130 5.766 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.692 4.637 6.664 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.603 6.160 5.335 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -8.414 4.671 6.239 1.00 0.00 H new ATOM 885 N LEU A 60 -11.152 4.214 1.382 1.00 0.00 N ATOM 886 CA LEU A 60 -11.415 4.890 0.081 1.00 0.00 C ATOM 887 C LEU A 60 -12.929 5.088 -0.098 1.00 0.00 C ATOM 888 O LEU A 60 -13.657 4.127 -0.251 1.00 0.00 O ATOM 889 CB LEU A 60 -10.881 4.014 -1.057 1.00 0.00 C ATOM 890 CG LEU A 60 -10.142 4.889 -2.067 1.00 0.00 C ATOM 891 CD1 LEU A 60 -8.915 5.510 -1.402 1.00 0.00 C ATOM 892 CD2 LEU A 60 -9.698 4.030 -3.254 1.00 0.00 C ATOM 0 H LEU A 60 -11.694 3.366 1.546 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.918 5.860 0.066 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -10.210 3.252 -0.660 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.704 3.492 -1.545 1.00 0.00 H new ATOM 0 HG LEU A 60 -10.805 5.680 -2.417 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.387 6.135 -2.123 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -9.230 6.120 -0.555 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.251 4.719 -1.053 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -9.170 4.653 -3.976 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -9.035 3.239 -2.903 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -10.573 3.585 -3.729 1.00 0.00 H new ATOM 904 N PRO A 61 -13.364 6.330 -0.073 1.00 0.00 N ATOM 905 CA PRO A 61 -14.786 6.649 -0.233 1.00 0.00 C ATOM 906 C PRO A 61 -15.263 6.234 -1.625 1.00 0.00 C ATOM 907 O PRO A 61 -14.544 6.352 -2.596 1.00 0.00 O ATOM 908 CB PRO A 61 -14.873 8.172 -0.073 1.00 0.00 C ATOM 909 CG PRO A 61 -13.421 8.705 0.110 1.00 0.00 C ATOM 910 CD PRO A 61 -12.481 7.486 0.116 1.00 0.00 C ATOM 0 HA PRO A 61 -15.410 6.126 0.491 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -15.340 8.624 -0.948 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -15.489 8.433 0.788 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -13.158 9.388 -0.698 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -13.332 9.263 1.042 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -11.741 7.553 -0.682 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -11.932 7.415 1.055 1.00 0.00 H new ATOM 918 N ASN A 62 -16.469 5.749 -1.730 1.00 0.00 N ATOM 919 CA ASN A 62 -16.991 5.330 -3.060 1.00 0.00 C ATOM 920 C ASN A 62 -16.263 4.065 -3.513 1.00 0.00 C ATOM 921 O ASN A 62 -15.678 4.019 -4.578 1.00 0.00 O ATOM 922 CB ASN A 62 -16.760 6.451 -4.080 1.00 0.00 C ATOM 923 CG ASN A 62 -18.103 7.075 -4.466 1.00 0.00 C ATOM 924 OD1 ASN A 62 -18.647 6.778 -5.512 1.00 0.00 O ATOM 925 ND2 ASN A 62 -18.665 7.936 -3.662 1.00 0.00 N ATOM 0 H ASN A 62 -17.116 5.625 -0.951 1.00 0.00 H new ATOM 0 HA ASN A 62 -18.059 5.128 -2.985 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -16.102 7.211 -3.658 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -16.263 6.055 -4.966 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -19.559 8.359 -3.912 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -18.210 8.186 -2.784 1.00 0.00 H new ATOM 932 N LYS A 63 -16.299 3.036 -2.715 1.00 0.00 N ATOM 933 CA LYS A 63 -15.614 1.765 -3.105 1.00 0.00 C ATOM 934 C LYS A 63 -16.644 0.635 -3.174 1.00 0.00 C ATOM 935 O LYS A 63 -17.831 0.864 -3.058 1.00 0.00 O ATOM 936 CB LYS A 63 -14.515 1.414 -2.086 1.00 0.00 C ATOM 937 CG LYS A 63 -15.015 1.639 -0.654 1.00 0.00 C ATOM 938 CD LYS A 63 -15.746 0.388 -0.166 1.00 0.00 C ATOM 939 CE LYS A 63 -14.748 -0.552 0.508 1.00 0.00 C ATOM 940 NZ LYS A 63 -15.364 -1.134 1.733 1.00 0.00 N ATOM 0 H LYS A 63 -16.771 3.016 -1.811 1.00 0.00 H new ATOM 0 HA LYS A 63 -15.150 1.895 -4.083 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -14.213 0.374 -2.212 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -13.632 2.027 -2.269 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -14.176 1.863 0.005 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -15.683 2.499 -0.622 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -16.533 0.664 0.535 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -16.228 -0.115 -1.004 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -14.459 -1.347 -0.180 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.839 -0.009 0.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -14.663 -1.721 2.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -15.680 -0.367 2.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -16.180 -1.721 1.466 1.00 0.00 H new ATOM 954 N SER A 64 -16.209 -0.583 -3.376 1.00 0.00 N ATOM 955 CA SER A 64 -17.185 -1.707 -3.468 1.00 0.00 C ATOM 956 C SER A 64 -16.619 -2.968 -2.802 1.00 0.00 C ATOM 957 O SER A 64 -16.690 -4.048 -3.352 1.00 0.00 O ATOM 958 CB SER A 64 -17.470 -2.004 -4.940 1.00 0.00 C ATOM 959 OG SER A 64 -16.638 -1.184 -5.753 1.00 0.00 O ATOM 0 H SER A 64 -15.229 -0.845 -3.480 1.00 0.00 H new ATOM 0 HA SER A 64 -18.103 -1.419 -2.955 1.00 0.00 H new ATOM 0 HB2 SER A 64 -17.284 -3.057 -5.154 1.00 0.00 H new ATOM 0 HB3 SER A 64 -18.519 -1.814 -5.165 1.00 0.00 H new ATOM 0 HG SER A 64 -16.816 -1.372 -6.698 1.00 0.00 H new ATOM 965 N CYS A 65 -16.070 -2.852 -1.621 1.00 0.00 N ATOM 966 CA CYS A 65 -15.524 -4.065 -0.945 1.00 0.00 C ATOM 967 C CYS A 65 -16.548 -4.588 0.062 1.00 0.00 C ATOM 968 O CYS A 65 -16.185 -5.441 0.858 1.00 0.00 O ATOM 969 CB CYS A 65 -14.223 -3.722 -0.219 1.00 0.00 C ATOM 970 SG CYS A 65 -13.370 -5.257 0.218 1.00 0.00 S ATOM 971 OXT CYS A 65 -17.677 -4.131 0.020 1.00 0.00 O ATOM 0 H CYS A 65 -15.977 -1.980 -1.100 1.00 0.00 H new ATOM 0 HA CYS A 65 -15.320 -4.830 -1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -13.588 -3.106 -0.856 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -14.435 -3.140 0.678 1.00 0.00 H new