USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 391 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 Single : A 1 ARG N :NH3+ 155:sc= 1.31 (180deg=1.07) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.661 K(o=-0.66,f=-2.6) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.321 F(o=-1.8,f=-0.32) USER MOD Single : A 7 GLN : amide:sc= -0.0693 X(o=-0.069,f=0) USER MOD Single : A 13 THR OG1 : rot -38:sc= 0.0679 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0244 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 15:sc= 1.25 USER MOD Single : A 22 ASN : amide:sc= 0.251 K(o=0.25,f=-2.1!) USER MOD Single : A 23 SER OG : rot 180:sc= 0.109 USER MOD Single : A 25 TYR OH : rot 30:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -115:sc= 0.967 (180deg=-2.96!) USER MOD Single : A 28 TYR OH : rot 27:sc= 1.04 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 160:sc= -0.047 (180deg=-0.343) USER MOD Single : A 53 HIS : no HD1:sc=-0.00705 X(o=-0.007,f=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 1.18 K(o=1.2,f=-10!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.417 4.809 12.253 1.00 0.73 N ATOM 2 CA ARG A 1 -3.621 5.535 11.243 1.00 0.64 C ATOM 3 C ARG A 1 -4.402 5.529 9.934 1.00 0.43 C ATOM 4 O ARG A 1 -5.366 4.767 9.838 1.00 0.53 O ATOM 5 CB ARG A 1 -2.218 4.909 11.111 1.00 0.91 C ATOM 6 CG ARG A 1 -1.150 5.833 11.720 1.00 2.27 C ATOM 7 CD ARG A 1 -0.591 6.820 10.681 1.00 1.26 C ATOM 8 NE ARG A 1 0.716 6.395 10.137 1.00 1.04 N ATOM 9 CZ ARG A 1 1.827 7.149 10.095 1.00 1.81 C ATOM 10 NH1 ARG A 1 1.812 8.466 10.327 1.00 2.66 N ATOM 11 NH2 ARG A 1 2.979 6.546 9.808 1.00 2.00 N ATOM 0 H1 ARG A 1 -3.785 4.430 12.986 1.00 0.73 H new ATOM 0 H2 ARG A 1 -5.102 5.460 12.689 1.00 0.73 H new ATOM 0 H3 ARG A 1 -4.926 4.026 11.796 1.00 0.73 H new ATOM 0 HA ARG A 1 -3.458 6.570 11.542 1.00 0.64 H new ATOM 0 HB2 ARG A 1 -2.198 3.942 11.613 1.00 0.91 H new ATOM 0 HB3 ARG A 1 -1.993 4.728 10.060 1.00 0.91 H new ATOM 0 HG2 ARG A 1 -1.581 6.388 12.553 1.00 2.27 H new ATOM 0 HG3 ARG A 1 -0.336 5.231 12.125 1.00 2.27 H new ATOM 0 HD2 ARG A 1 -1.304 6.923 9.863 1.00 1.26 H new ATOM 0 HD3 ARG A 1 -0.487 7.804 11.139 1.00 1.26 H new ATOM 0 HE ARG A 1 0.780 5.449 9.762 1.00 1.04 H new ATOM 0 HH11 ARG A 1 0.933 8.935 10.546 1.00 2.66 H new ATOM 0 HH12 ARG A 1 2.679 9.001 10.285 1.00 2.66 H new ATOM 0 HH21 ARG A 1 2.998 5.542 9.628 1.00 2.00 H new ATOM 0 HH22 ARG A 1 3.842 7.088 9.768 1.00 2.00 H new ATOM 25 N ILE A 2 -4.064 6.396 8.971 1.00 0.39 N ATOM 26 CA ILE A 2 -4.810 6.499 7.722 1.00 0.41 C ATOM 27 C ILE A 2 -3.863 6.299 6.548 1.00 0.49 C ATOM 28 O ILE A 2 -2.813 6.935 6.461 1.00 0.52 O ATOM 29 CB ILE A 2 -5.625 7.802 7.666 1.00 0.52 C ATOM 30 CG1 ILE A 2 -6.489 7.875 8.944 1.00 0.81 C ATOM 31 CG2 ILE A 2 -6.508 7.836 6.408 1.00 0.63 C ATOM 32 CD1 ILE A 2 -7.653 8.861 8.883 1.00 1.33 C ATOM 0 H ILE A 2 -3.274 7.037 9.039 1.00 0.39 H new ATOM 0 HA ILE A 2 -5.554 5.704 7.662 1.00 0.41 H new ATOM 0 HB ILE A 2 -4.957 8.662 7.616 1.00 0.52 H new ATOM 0 HG12 ILE A 2 -6.885 6.881 9.153 1.00 0.81 H new ATOM 0 HG13 ILE A 2 -5.847 8.145 9.783 1.00 0.81 H new ATOM 0 HG21 ILE A 2 -7.076 8.766 6.387 1.00 0.63 H new ATOM 0 HG22 ILE A 2 -5.879 7.776 5.520 1.00 0.63 H new ATOM 0 HG23 ILE A 2 -7.196 6.991 6.423 1.00 0.63 H new ATOM 0 HD11 ILE A 2 -8.198 8.839 9.826 1.00 1.33 H new ATOM 0 HD12 ILE A 2 -7.269 9.866 8.709 1.00 1.33 H new ATOM 0 HD13 ILE A 2 -8.323 8.583 8.070 1.00 1.33 H new ATOM 44 N CYS A 3 -4.246 5.391 5.654 1.00 0.67 N ATOM 45 CA CYS A 3 -3.472 4.995 4.493 1.00 0.77 C ATOM 46 C CYS A 3 -4.368 5.190 3.280 1.00 0.69 C ATOM 47 O CYS A 3 -5.596 5.223 3.390 1.00 0.71 O ATOM 48 CB CYS A 3 -3.030 3.531 4.616 1.00 0.80 C ATOM 49 SG CYS A 3 -1.740 3.189 5.842 1.00 1.40 S ATOM 0 H CYS A 3 -5.135 4.897 5.725 1.00 0.67 H new ATOM 0 HA CYS A 3 -2.566 5.595 4.403 1.00 0.77 H new ATOM 0 HB2 CYS A 3 -3.904 2.928 4.860 1.00 0.80 H new ATOM 0 HB3 CYS A 3 -2.675 3.197 3.641 1.00 0.80 H new ATOM 54 N TYR A 4 -3.758 5.321 2.109 1.00 0.71 N ATOM 55 CA TYR A 4 -4.500 5.192 0.874 1.00 0.75 C ATOM 56 C TYR A 4 -4.687 3.701 0.584 1.00 0.77 C ATOM 57 O TYR A 4 -3.883 2.875 1.021 1.00 0.79 O ATOM 58 CB TYR A 4 -3.737 5.904 -0.241 1.00 0.90 C ATOM 59 CG TYR A 4 -4.050 7.383 -0.373 1.00 0.62 C ATOM 60 CD1 TYR A 4 -5.316 7.805 -0.824 1.00 1.55 C ATOM 61 CD2 TYR A 4 -3.054 8.340 -0.119 1.00 1.92 C ATOM 62 CE1 TYR A 4 -5.562 9.167 -1.069 1.00 1.80 C ATOM 63 CE2 TYR A 4 -3.292 9.697 -0.393 1.00 1.76 C ATOM 64 CZ TYR A 4 -4.551 10.115 -0.847 1.00 0.80 C ATOM 65 OH TYR A 4 -4.798 11.437 -1.052 1.00 1.13 O ATOM 0 H TYR A 4 -2.763 5.514 1.994 1.00 0.71 H new ATOM 0 HA TYR A 4 -5.484 5.655 0.947 1.00 0.75 H new ATOM 0 HB2 TYR A 4 -2.668 5.786 -0.065 1.00 0.90 H new ATOM 0 HB3 TYR A 4 -3.960 5.412 -1.188 1.00 0.90 H new ATOM 0 HD1 TYR A 4 -6.100 7.080 -0.982 1.00 1.55 H new ATOM 0 HD2 TYR A 4 -2.102 8.032 0.288 1.00 1.92 H new ATOM 0 HE1 TYR A 4 -6.530 9.484 -1.428 1.00 1.80 H new ATOM 0 HE2 TYR A 4 -2.503 10.421 -0.254 1.00 1.76 H new ATOM 0 HH TYR A 4 -3.991 11.956 -0.851 1.00 1.13 H new ATOM 75 N ASN A 5 -5.751 3.355 -0.145 1.00 0.83 N ATOM 76 CA ASN A 5 -6.083 1.968 -0.464 1.00 0.89 C ATOM 77 C ASN A 5 -6.750 1.870 -1.842 1.00 0.89 C ATOM 78 O ASN A 5 -7.590 1.005 -2.070 1.00 1.05 O ATOM 79 CB ASN A 5 -6.974 1.385 0.645 1.00 0.99 C ATOM 80 CG ASN A 5 -8.351 2.041 0.643 1.00 1.05 C ATOM 81 OD1 ASN A 5 -8.474 3.214 0.975 1.00 2.14 O ATOM 82 ND2 ASN A 5 -9.390 1.314 0.251 1.00 1.86 N ATOM 0 H ASN A 5 -6.408 4.033 -0.531 1.00 0.83 H new ATOM 0 HA ASN A 5 -5.167 1.379 -0.512 1.00 0.89 H new ATOM 0 HB2 ASN A 5 -7.080 0.309 0.503 1.00 0.99 H new ATOM 0 HB3 ASN A 5 -6.498 1.534 1.614 1.00 0.99 H new ATOM 0 HD21 ASN A 5 -10.321 1.730 0.220 1.00 1.86 H new ATOM 0 HD22 ASN A 5 -9.258 0.340 -0.020 1.00 1.86 H new ATOM 89 N HIS A 6 -6.397 2.782 -2.758 1.00 0.90 N ATOM 90 CA HIS A 6 -6.951 2.816 -4.107 1.00 0.87 C ATOM 91 C HIS A 6 -6.299 1.806 -5.045 1.00 0.76 C ATOM 92 O HIS A 6 -5.076 1.652 -5.051 1.00 0.87 O ATOM 93 CB HIS A 6 -6.867 4.212 -4.740 1.00 1.03 C ATOM 94 CG HIS A 6 -5.536 4.923 -4.667 1.00 1.17 C ATOM 95 ND1 HIS A 6 -5.054 5.539 -3.549 1.00 2.11 N flip ATOM 96 CD2 HIS A 6 -4.754 5.327 -5.738 1.00 1.20 C flip ATOM 97 CE1 HIS A 6 -3.926 6.240 -3.924 1.00 1.76 C flip ATOM 98 NE2 HIS A 6 -3.797 6.149 -5.257 1.00 1.09 N flip ATOM 0 H HIS A 6 -5.715 3.518 -2.577 1.00 0.90 H new ATOM 0 HA HIS A 6 -7.999 2.544 -3.982 1.00 0.87 H new ATOM 0 HB2 HIS A 6 -7.146 4.124 -5.790 1.00 1.03 H new ATOM 0 HB3 HIS A 6 -7.615 4.845 -4.263 1.00 1.03 H new ATOM 0 HD2 HIS A 6 -4.886 5.037 -6.770 1.00 1.20 H new ATOM 0 HE1 HIS A 6 -3.261 6.771 -3.259 1.00 1.76 H new ATOM 0 HE2 HIS A 6 -3.089 6.625 -5.817 1.00 1.09 H new ATOM 107 N GLN A 7 -7.143 1.233 -5.906 1.00 0.70 N ATOM 108 CA GLN A 7 -6.787 0.330 -6.985 1.00 0.67 C ATOM 109 C GLN A 7 -6.745 1.093 -8.312 1.00 0.80 C ATOM 110 O GLN A 7 -7.232 2.223 -8.396 1.00 1.17 O ATOM 111 CB GLN A 7 -7.820 -0.806 -6.989 1.00 1.09 C ATOM 112 CG GLN A 7 -7.585 -1.877 -8.066 1.00 1.68 C ATOM 113 CD GLN A 7 -8.188 -3.226 -7.684 1.00 2.07 C ATOM 114 OE1 GLN A 7 -7.571 -4.265 -7.889 1.00 2.98 O ATOM 115 NE2 GLN A 7 -9.391 -3.231 -7.116 1.00 2.62 N ATOM 0 H GLN A 7 -8.148 1.401 -5.860 1.00 0.70 H new ATOM 0 HA GLN A 7 -5.793 -0.095 -6.845 1.00 0.67 H new ATOM 0 HB2 GLN A 7 -7.817 -1.286 -6.010 1.00 1.09 H new ATOM 0 HB3 GLN A 7 -8.812 -0.377 -7.131 1.00 1.09 H new ATOM 0 HG2 GLN A 7 -8.018 -1.542 -9.009 1.00 1.68 H new ATOM 0 HG3 GLN A 7 -6.514 -1.994 -8.231 1.00 1.68 H new ATOM 0 HE21 GLN A 7 -9.883 -2.352 -6.957 1.00 2.62 H new ATOM 0 HE22 GLN A 7 -9.821 -4.114 -6.840 1.00 2.62 H new ATOM 197 N THR A 13 -9.707 6.333 -3.352 1.00 0.94 N ATOM 198 CA THR A 13 -10.365 6.442 -2.059 1.00 0.74 C ATOM 199 C THR A 13 -9.338 6.147 -0.954 1.00 0.71 C ATOM 200 O THR A 13 -8.225 5.690 -1.241 1.00 0.73 O ATOM 201 CB THR A 13 -11.556 5.472 -1.998 1.00 0.80 C ATOM 202 OG1 THR A 13 -11.104 4.141 -2.143 1.00 1.03 O ATOM 203 CG2 THR A 13 -12.577 5.757 -3.105 1.00 0.93 C ATOM 0 HA THR A 13 -10.753 7.450 -1.913 1.00 0.74 H new ATOM 0 HB THR A 13 -12.036 5.612 -1.029 1.00 0.80 H new ATOM 0 HG1 THR A 13 -10.382 4.111 -2.805 1.00 1.03 H new ATOM 0 HG21 THR A 13 -13.404 5.051 -3.028 1.00 0.93 H new ATOM 0 HG22 THR A 13 -12.957 6.773 -2.997 1.00 0.93 H new ATOM 0 HG23 THR A 13 -12.098 5.650 -4.078 1.00 0.93 H new ATOM 211 N THR A 14 -9.705 6.452 0.293 1.00 0.73 N ATOM 212 CA THR A 14 -8.887 6.351 1.494 1.00 0.65 C ATOM 213 C THR A 14 -9.530 5.391 2.499 1.00 0.66 C ATOM 214 O THR A 14 -10.732 5.127 2.425 1.00 0.88 O ATOM 215 CB THR A 14 -8.819 7.752 2.117 1.00 0.77 C ATOM 216 OG1 THR A 14 -10.087 8.376 1.999 1.00 1.00 O ATOM 217 CG2 THR A 14 -7.791 8.611 1.385 1.00 0.79 C ATOM 0 H THR A 14 -10.642 6.798 0.499 1.00 0.73 H new ATOM 0 HA THR A 14 -7.895 5.975 1.242 1.00 0.65 H new ATOM 0 HB THR A 14 -8.532 7.655 3.164 1.00 0.77 H new ATOM 0 HG1 THR A 14 -10.050 9.271 2.397 1.00 1.00 H new ATOM 0 HG21 THR A 14 -7.755 9.601 1.839 1.00 0.79 H new ATOM 0 HG22 THR A 14 -6.809 8.143 1.456 1.00 0.79 H new ATOM 0 HG23 THR A 14 -8.074 8.703 0.336 1.00 0.79 H new ATOM 225 N LYS A 15 -8.746 4.910 3.474 1.00 0.52 N ATOM 226 CA LYS A 15 -9.266 4.135 4.590 1.00 0.54 C ATOM 227 C LYS A 15 -8.294 4.228 5.766 1.00 0.48 C ATOM 228 O LYS A 15 -7.168 4.710 5.635 1.00 0.45 O ATOM 229 CB LYS A 15 -9.527 2.684 4.154 1.00 0.65 C ATOM 230 CG LYS A 15 -10.383 1.865 5.135 1.00 1.81 C ATOM 231 CD LYS A 15 -11.298 0.857 4.424 1.00 2.11 C ATOM 232 CE LYS A 15 -12.537 1.560 3.837 1.00 3.08 C ATOM 233 NZ LYS A 15 -13.486 0.605 3.227 1.00 4.04 N ATOM 0 H LYS A 15 -7.736 5.051 3.504 1.00 0.52 H new ATOM 0 HA LYS A 15 -10.223 4.542 4.917 1.00 0.54 H new ATOM 0 HB2 LYS A 15 -10.021 2.694 3.182 1.00 0.65 H new ATOM 0 HB3 LYS A 15 -8.569 2.181 4.020 1.00 0.65 H new ATOM 0 HG2 LYS A 15 -9.728 1.332 5.824 1.00 1.81 H new ATOM 0 HG3 LYS A 15 -10.992 2.543 5.733 1.00 1.81 H new ATOM 0 HD2 LYS A 15 -10.746 0.358 3.627 1.00 2.11 H new ATOM 0 HD3 LYS A 15 -11.611 0.085 5.127 1.00 2.11 H new ATOM 0 HE2 LYS A 15 -13.043 2.119 4.625 1.00 3.08 H new ATOM 0 HE3 LYS A 15 -12.220 2.284 3.086 1.00 3.08 H new ATOM 0 HZ1 LYS A 15 -14.303 1.123 2.846 1.00 4.04 H new ATOM 0 HZ2 LYS A 15 -13.013 0.089 2.457 1.00 4.04 H new ATOM 0 HZ3 LYS A 15 -13.810 -0.071 3.948 1.00 4.04 H new ATOM 247 N SER A 16 -8.764 3.780 6.926 1.00 0.50 N ATOM 248 CA SER A 16 -8.009 3.765 8.167 1.00 0.40 C ATOM 249 C SER A 16 -7.551 2.337 8.450 1.00 0.54 C ATOM 250 O SER A 16 -8.171 1.388 7.973 1.00 0.96 O ATOM 251 CB SER A 16 -8.850 4.337 9.313 1.00 0.65 C ATOM 252 OG SER A 16 -8.039 4.565 10.449 1.00 0.73 O ATOM 0 H SER A 16 -9.708 3.407 7.028 1.00 0.50 H new ATOM 0 HA SER A 16 -7.127 4.399 8.076 1.00 0.40 H new ATOM 0 HB2 SER A 16 -9.319 5.270 8.999 1.00 0.65 H new ATOM 0 HB3 SER A 16 -9.654 3.645 9.564 1.00 0.65 H new ATOM 0 HG SER A 16 -7.095 4.531 10.189 1.00 0.73 H new ATOM 258 N CYS A 17 -6.477 2.206 9.226 1.00 0.49 N ATOM 259 CA CYS A 17 -5.947 0.941 9.720 1.00 0.96 C ATOM 260 C CYS A 17 -5.304 1.174 11.077 1.00 0.77 C ATOM 261 O CYS A 17 -4.939 2.309 11.402 1.00 0.58 O ATOM 262 CB CYS A 17 -4.953 0.335 8.748 1.00 1.53 C ATOM 263 SG CYS A 17 -5.635 -1.067 7.825 1.00 2.89 S ATOM 0 H CYS A 17 -5.933 3.010 9.539 1.00 0.49 H new ATOM 0 HA CYS A 17 -6.766 0.229 9.819 1.00 0.96 H new ATOM 0 HB2 CYS A 17 -4.626 1.102 8.045 1.00 1.53 H new ATOM 0 HB3 CYS A 17 -4.070 0.007 9.296 1.00 1.53 H new ATOM 268 N GLU A 20 -5.143 0.108 11.854 1.00 0.93 N ATOM 269 CA GLU A 20 -4.327 0.107 13.046 1.00 0.79 C ATOM 270 C GLU A 20 -2.876 0.417 12.671 1.00 0.60 C ATOM 271 O GLU A 20 -2.280 1.334 13.240 1.00 0.73 O ATOM 272 CB GLU A 20 -4.498 -1.213 13.822 1.00 1.06 C ATOM 273 CG GLU A 20 -4.461 -2.534 13.030 1.00 1.21 C ATOM 274 CD GLU A 20 -5.795 -2.889 12.384 1.00 2.03 C ATOM 275 OE1 GLU A 20 -6.042 -2.353 11.280 1.00 3.18 O ATOM 276 OE2 GLU A 20 -6.556 -3.647 13.022 1.00 2.99 O ATOM 0 H GLU A 20 -5.586 -0.791 11.663 1.00 0.93 H new ATOM 0 HA GLU A 20 -4.654 0.893 13.727 1.00 0.79 H new ATOM 0 HB2 GLU A 20 -3.716 -1.257 14.580 1.00 1.06 H new ATOM 0 HB3 GLU A 20 -5.451 -1.168 14.350 1.00 1.06 H new ATOM 0 HG2 GLU A 20 -3.698 -2.463 12.255 1.00 1.21 H new ATOM 0 HG3 GLU A 20 -4.163 -3.342 13.698 1.00 1.21 H new ATOM 283 N GLU A 21 -2.330 -0.322 11.698 1.00 0.57 N ATOM 284 CA GLU A 21 -0.928 -0.230 11.326 1.00 0.54 C ATOM 285 C GLU A 21 -0.545 1.204 10.989 1.00 0.64 C ATOM 286 O GLU A 21 -1.299 1.946 10.357 1.00 0.76 O ATOM 287 CB GLU A 21 -0.581 -1.096 10.110 1.00 0.64 C ATOM 288 CG GLU A 21 -1.100 -2.538 10.143 1.00 1.11 C ATOM 289 CD GLU A 21 -0.458 -3.353 11.257 1.00 2.18 C ATOM 290 OE1 GLU A 21 -0.782 -3.073 12.429 1.00 3.74 O ATOM 291 OE2 GLU A 21 0.370 -4.222 10.908 1.00 2.94 O ATOM 0 H GLU A 21 -2.857 -1.001 11.149 1.00 0.57 H new ATOM 0 HA GLU A 21 -0.372 -0.588 12.193 1.00 0.54 H new ATOM 0 HB2 GLU A 21 -0.975 -0.609 9.218 1.00 0.64 H new ATOM 0 HB3 GLU A 21 0.504 -1.123 10.006 1.00 0.64 H new ATOM 0 HG2 GLU A 21 -2.182 -2.530 10.277 1.00 1.11 H new ATOM 0 HG3 GLU A 21 -0.901 -3.016 9.184 1.00 1.11 H new ATOM 298 N ASN A 22 0.670 1.567 11.385 1.00 0.73 N ATOM 299 CA ASN A 22 1.227 2.883 11.142 1.00 0.85 C ATOM 300 C ASN A 22 1.955 2.951 9.803 1.00 0.53 C ATOM 301 O ASN A 22 2.200 4.057 9.318 1.00 0.55 O ATOM 302 CB ASN A 22 2.115 3.305 12.316 1.00 1.30 C ATOM 303 CG ASN A 22 3.332 2.396 12.438 1.00 1.72 C ATOM 304 OD1 ASN A 22 3.196 1.226 12.777 1.00 3.28 O ATOM 305 ND2 ASN A 22 4.521 2.910 12.142 1.00 1.86 N ATOM 0 H ASN A 22 1.300 0.944 11.890 1.00 0.73 H new ATOM 0 HA ASN A 22 0.408 3.599 11.073 1.00 0.85 H new ATOM 0 HB2 ASN A 22 2.440 4.336 12.178 1.00 1.30 H new ATOM 0 HB3 ASN A 22 1.539 3.273 13.241 1.00 1.30 H new ATOM 0 HD21 ASN A 22 5.356 2.326 12.193 1.00 1.86 H new ATOM 0 HD22 ASN A 22 4.599 3.888 11.863 1.00 1.86 H new ATOM 312 N SER A 23 2.293 1.807 9.206 1.00 0.41 N ATOM 313 CA SER A 23 2.856 1.700 7.874 1.00 0.38 C ATOM 314 C SER A 23 1.746 1.649 6.824 1.00 0.33 C ATOM 315 O SER A 23 0.589 1.361 7.137 1.00 0.37 O ATOM 316 CB SER A 23 3.717 0.432 7.821 1.00 0.51 C ATOM 317 OG SER A 23 3.248 -0.504 8.782 1.00 1.19 O ATOM 0 H SER A 23 2.175 0.901 9.660 1.00 0.41 H new ATOM 0 HA SER A 23 3.470 2.573 7.655 1.00 0.38 H new ATOM 0 HB2 SER A 23 3.677 -0.005 6.823 1.00 0.51 H new ATOM 0 HB3 SER A 23 4.760 0.680 8.019 1.00 0.51 H new ATOM 0 HG SER A 23 3.798 -1.314 8.745 1.00 1.19 H new ATOM 323 N CYS A 24 2.122 1.910 5.572 1.00 0.35 N ATOM 324 CA CYS A 24 1.262 1.778 4.404 1.00 0.38 C ATOM 325 C CYS A 24 2.101 1.212 3.261 1.00 0.35 C ATOM 326 O CYS A 24 3.331 1.314 3.317 1.00 0.44 O ATOM 327 CB CYS A 24 0.714 3.141 3.971 1.00 0.57 C ATOM 328 SG CYS A 24 -0.067 4.236 5.183 1.00 0.97 S ATOM 0 H CYS A 24 3.063 2.229 5.339 1.00 0.35 H new ATOM 0 HA CYS A 24 0.425 1.125 4.650 1.00 0.38 H new ATOM 0 HB2 CYS A 24 1.539 3.693 3.522 1.00 0.57 H new ATOM 0 HB3 CYS A 24 -0.016 2.960 3.182 1.00 0.57 H new ATOM 333 N TYR A 25 1.461 0.674 2.211 1.00 0.39 N ATOM 334 CA TYR A 25 2.164 0.103 1.066 1.00 0.38 C ATOM 335 C TYR A 25 1.397 0.229 -0.253 1.00 0.30 C ATOM 336 O TYR A 25 0.180 0.434 -0.258 1.00 0.33 O ATOM 337 CB TYR A 25 2.516 -1.362 1.348 1.00 0.49 C ATOM 338 CG TYR A 25 1.376 -2.337 1.120 1.00 0.51 C ATOM 339 CD1 TYR A 25 0.370 -2.494 2.090 1.00 1.81 C ATOM 340 CD2 TYR A 25 1.335 -3.104 -0.058 1.00 1.70 C ATOM 341 CE1 TYR A 25 -0.650 -3.443 1.896 1.00 1.88 C ATOM 342 CE2 TYR A 25 0.322 -4.057 -0.243 1.00 1.73 C ATOM 343 CZ TYR A 25 -0.670 -4.228 0.735 1.00 0.80 C ATOM 344 OH TYR A 25 -1.589 -5.226 0.608 1.00 1.10 O ATOM 0 H TYR A 25 0.445 0.626 2.138 1.00 0.39 H new ATOM 0 HA TYR A 25 3.075 0.687 0.937 1.00 0.38 H new ATOM 0 HB2 TYR A 25 3.355 -1.649 0.715 1.00 0.49 H new ATOM 0 HB3 TYR A 25 2.851 -1.450 2.381 1.00 0.49 H new ATOM 0 HD1 TYR A 25 0.381 -1.887 2.983 1.00 1.81 H new ATOM 0 HD2 TYR A 25 2.085 -2.959 -0.822 1.00 1.70 H new ATOM 0 HE1 TYR A 25 -1.420 -3.567 2.643 1.00 1.88 H new ATOM 0 HE2 TYR A 25 0.306 -4.660 -1.139 1.00 1.73 H new ATOM 0 HH TYR A 25 -2.400 -4.989 1.104 1.00 1.10 H new ATOM 354 N LYS A 26 2.129 0.079 -1.364 1.00 0.30 N ATOM 355 CA LYS A 26 1.612 0.004 -2.723 1.00 0.33 C ATOM 356 C LYS A 26 2.226 -1.212 -3.425 1.00 0.31 C ATOM 357 O LYS A 26 3.445 -1.371 -3.393 1.00 0.38 O ATOM 358 CB LYS A 26 1.937 1.307 -3.473 1.00 0.53 C ATOM 359 CG LYS A 26 1.346 1.304 -4.896 1.00 1.05 C ATOM 360 CD LYS A 26 2.407 1.299 -6.005 1.00 1.94 C ATOM 361 CE LYS A 26 2.514 2.639 -6.743 1.00 1.34 C ATOM 362 NZ LYS A 26 3.660 2.663 -7.679 1.00 2.99 N ATOM 0 H LYS A 26 3.146 0.004 -1.331 1.00 0.30 H new ATOM 0 HA LYS A 26 0.528 -0.114 -2.709 1.00 0.33 H new ATOM 0 HB2 LYS A 26 1.542 2.157 -2.916 1.00 0.53 H new ATOM 0 HB3 LYS A 26 3.018 1.436 -3.527 1.00 0.53 H new ATOM 0 HG2 LYS A 26 0.707 0.429 -5.013 1.00 1.05 H new ATOM 0 HG3 LYS A 26 0.710 2.181 -5.018 1.00 1.05 H new ATOM 0 HD2 LYS A 26 3.376 1.052 -5.571 1.00 1.94 H new ATOM 0 HD3 LYS A 26 2.170 0.514 -6.723 1.00 1.94 H new ATOM 0 HE2 LYS A 26 1.592 2.825 -7.293 1.00 1.34 H new ATOM 0 HE3 LYS A 26 2.621 3.446 -6.018 1.00 1.34 H new ATOM 0 HZ1 LYS A 26 3.698 3.585 -8.158 1.00 2.99 H new ATOM 0 HZ2 LYS A 26 4.543 2.511 -7.151 1.00 2.99 H new ATOM 0 HZ3 LYS A 26 3.546 1.910 -8.387 1.00 2.99 H new ATOM 376 N LYS A 27 1.387 -2.034 -4.070 1.00 0.43 N ATOM 377 CA LYS A 27 1.754 -3.192 -4.879 1.00 0.43 C ATOM 378 C LYS A 27 1.322 -2.935 -6.332 1.00 0.42 C ATOM 379 O LYS A 27 0.252 -2.366 -6.559 1.00 0.54 O ATOM 380 CB LYS A 27 1.140 -4.470 -4.276 1.00 0.66 C ATOM 381 CG LYS A 27 -0.374 -4.414 -4.001 1.00 1.88 C ATOM 382 CD LYS A 27 -0.893 -5.767 -3.465 1.00 2.11 C ATOM 383 CE LYS A 27 -2.255 -5.657 -2.749 1.00 3.50 C ATOM 384 NZ LYS A 27 -3.417 -5.735 -3.657 1.00 4.19 N ATOM 0 H LYS A 27 0.377 -1.896 -4.036 1.00 0.43 H new ATOM 0 HA LYS A 27 2.833 -3.344 -4.880 1.00 0.43 H new ATOM 0 HB2 LYS A 27 1.338 -5.301 -4.953 1.00 0.66 H new ATOM 0 HB3 LYS A 27 1.653 -4.692 -3.340 1.00 0.66 H new ATOM 0 HG2 LYS A 27 -0.586 -3.627 -3.277 1.00 1.88 H new ATOM 0 HG3 LYS A 27 -0.904 -4.155 -4.918 1.00 1.88 H new ATOM 0 HD2 LYS A 27 -0.982 -6.469 -4.294 1.00 2.11 H new ATOM 0 HD3 LYS A 27 -0.159 -6.182 -2.774 1.00 2.11 H new ATOM 0 HE2 LYS A 27 -2.331 -6.454 -2.009 1.00 3.50 H new ATOM 0 HE3 LYS A 27 -2.294 -4.713 -2.206 1.00 3.50 H new ATOM 0 HZ1 LYS A 27 -3.927 -4.829 -3.647 1.00 4.19 H new ATOM 0 HZ2 LYS A 27 -3.090 -5.937 -4.623 1.00 4.19 H new ATOM 0 HZ3 LYS A 27 -4.054 -6.494 -3.341 1.00 4.19 H new ATOM 398 N TYR A 28 2.172 -3.263 -7.315 1.00 0.38 N ATOM 399 CA TYR A 28 1.983 -2.854 -8.700 1.00 0.36 C ATOM 400 C TYR A 28 2.562 -3.875 -9.680 1.00 0.41 C ATOM 401 O TYR A 28 3.653 -4.391 -9.446 1.00 0.51 O ATOM 402 CB TYR A 28 2.625 -1.480 -8.924 1.00 0.43 C ATOM 403 CG TYR A 28 4.033 -1.254 -8.377 1.00 0.50 C ATOM 404 CD1 TYR A 28 4.243 -1.083 -6.995 1.00 1.70 C ATOM 405 CD2 TYR A 28 5.111 -1.040 -9.260 1.00 1.78 C ATOM 406 CE1 TYR A 28 5.482 -0.641 -6.509 1.00 1.71 C ATOM 407 CE2 TYR A 28 6.381 -0.689 -8.758 1.00 1.83 C ATOM 408 CZ TYR A 28 6.582 -0.553 -7.373 1.00 0.73 C ATOM 409 OH TYR A 28 7.831 -0.378 -6.855 1.00 0.94 O ATOM 0 H TYR A 28 3.012 -3.822 -7.164 1.00 0.38 H new ATOM 0 HA TYR A 28 0.911 -2.794 -8.889 1.00 0.36 H new ATOM 0 HB2 TYR A 28 2.649 -1.292 -9.997 1.00 0.43 H new ATOM 0 HB3 TYR A 28 1.970 -0.728 -8.483 1.00 0.43 H new ATOM 0 HD1 TYR A 28 3.442 -1.294 -6.302 1.00 1.70 H new ATOM 0 HD2 TYR A 28 4.964 -1.145 -10.325 1.00 1.78 H new ATOM 0 HE1 TYR A 28 5.588 -0.369 -5.469 1.00 1.71 H new ATOM 0 HE2 TYR A 28 7.202 -0.524 -9.440 1.00 1.83 H new ATOM 0 HH TYR A 28 7.865 -0.750 -5.949 1.00 0.94 H new ATOM 419 N TRP A 29 1.854 -4.157 -10.780 1.00 0.39 N ATOM 420 CA TRP A 29 2.284 -5.119 -11.789 1.00 0.47 C ATOM 421 C TRP A 29 1.781 -4.699 -13.170 1.00 0.50 C ATOM 422 O TRP A 29 1.001 -3.758 -13.270 1.00 0.59 O ATOM 423 CB TRP A 29 1.807 -6.520 -11.395 1.00 0.55 C ATOM 424 CG TRP A 29 0.348 -6.709 -11.094 1.00 0.60 C ATOM 425 CD1 TRP A 29 -0.577 -7.167 -11.967 1.00 0.86 C ATOM 426 CD2 TRP A 29 -0.354 -6.542 -9.823 1.00 0.67 C ATOM 427 NE1 TRP A 29 -1.789 -7.316 -11.324 1.00 1.01 N ATOM 428 CE2 TRP A 29 -1.706 -6.961 -9.994 1.00 0.90 C ATOM 429 CE3 TRP A 29 0.012 -6.095 -8.535 1.00 0.80 C ATOM 430 CZ2 TRP A 29 -2.637 -6.950 -8.943 1.00 1.10 C ATOM 431 CZ3 TRP A 29 -0.910 -6.083 -7.475 1.00 1.11 C ATOM 432 CH2 TRP A 29 -2.234 -6.507 -7.674 1.00 1.19 C ATOM 0 H TRP A 29 0.959 -3.717 -10.992 1.00 0.39 H new ATOM 0 HA TRP A 29 3.372 -5.142 -11.842 1.00 0.47 H new ATOM 0 HB2 TRP A 29 2.073 -7.203 -12.202 1.00 0.55 H new ATOM 0 HB3 TRP A 29 2.372 -6.830 -10.516 1.00 0.55 H new ATOM 0 HD1 TRP A 29 -0.395 -7.383 -13.009 1.00 0.86 H new ATOM 0 HE1 TRP A 29 -2.641 -7.648 -11.777 1.00 1.01 H new ATOM 0 HE3 TRP A 29 1.022 -5.755 -8.361 1.00 0.80 H new ATOM 0 HZ2 TRP A 29 -3.652 -7.279 -9.109 1.00 1.10 H new ATOM 0 HZ3 TRP A 29 -0.598 -5.745 -6.498 1.00 1.11 H new ATOM 0 HH2 TRP A 29 -2.938 -6.492 -6.855 1.00 1.19 H new ATOM 443 N ARG A 30 2.234 -5.374 -14.234 1.00 0.68 N ATOM 444 CA ARG A 30 1.793 -5.136 -15.609 1.00 0.75 C ATOM 445 C ARG A 30 0.807 -6.213 -16.063 1.00 0.95 C ATOM 446 O ARG A 30 0.696 -7.257 -15.425 1.00 1.18 O ATOM 447 CB ARG A 30 2.999 -5.047 -16.562 1.00 0.95 C ATOM 448 CG ARG A 30 3.365 -3.586 -16.860 1.00 1.48 C ATOM 449 CD ARG A 30 4.359 -3.416 -18.018 1.00 2.53 C ATOM 450 NE ARG A 30 5.755 -3.334 -17.561 1.00 2.95 N ATOM 451 CZ ARG A 30 6.590 -4.367 -17.363 1.00 3.44 C ATOM 452 NH1 ARG A 30 6.145 -5.621 -17.494 1.00 3.84 N ATOM 453 NH2 ARG A 30 7.866 -4.137 -17.038 1.00 4.55 N ATOM 0 H ARG A 30 2.931 -6.115 -14.159 1.00 0.68 H new ATOM 0 HA ARG A 30 1.273 -4.179 -15.637 1.00 0.75 H new ATOM 0 HB2 ARG A 30 3.855 -5.556 -16.118 1.00 0.95 H new ATOM 0 HB3 ARG A 30 2.769 -5.564 -17.493 1.00 0.95 H new ATOM 0 HG2 ARG A 30 2.454 -3.034 -17.092 1.00 1.48 H new ATOM 0 HG3 ARG A 30 3.789 -3.138 -15.962 1.00 1.48 H new ATOM 0 HD2 ARG A 30 4.255 -4.255 -18.707 1.00 2.53 H new ATOM 0 HD3 ARG A 30 4.110 -2.513 -18.576 1.00 2.53 H new ATOM 0 HE ARG A 30 6.125 -2.401 -17.377 1.00 2.95 H new ATOM 0 HH11 ARG A 30 5.171 -5.793 -17.744 1.00 3.84 H new ATOM 0 HH12 ARG A 30 6.779 -6.406 -17.344 1.00 3.84 H new ATOM 0 HH21 ARG A 30 8.203 -3.179 -16.941 1.00 4.55 H new ATOM 0 HH22 ARG A 30 8.503 -4.919 -16.887 1.00 4.55 H new ATOM 528 N THR A 35 -1.273 -1.569 -16.643 1.00 1.33 N ATOM 529 CA THR A 35 -0.546 -1.623 -15.398 1.00 0.89 C ATOM 530 C THR A 35 -1.651 -1.760 -14.368 1.00 0.88 C ATOM 531 O THR A 35 -2.624 -1.010 -14.464 1.00 1.27 O ATOM 532 CB THR A 35 0.315 -0.348 -15.272 1.00 1.30 C ATOM 533 OG1 THR A 35 1.477 -0.498 -16.066 1.00 2.33 O ATOM 534 CG2 THR A 35 0.753 0.004 -13.848 1.00 1.20 C ATOM 0 HA THR A 35 0.167 -2.440 -15.290 1.00 0.89 H new ATOM 0 HB THR A 35 -0.324 0.469 -15.607 1.00 1.30 H new ATOM 0 HG1 THR A 35 2.029 0.308 -15.993 1.00 2.33 H new ATOM 0 HG21 THR A 35 1.352 0.914 -13.866 1.00 1.20 H new ATOM 0 HG22 THR A 35 -0.127 0.161 -13.225 1.00 1.20 H new ATOM 0 HG23 THR A 35 1.347 -0.813 -13.438 1.00 1.20 H new ATOM 542 N ILE A 36 -1.515 -2.625 -13.380 1.00 0.55 N ATOM 543 CA ILE A 36 -2.460 -2.711 -12.291 1.00 0.56 C ATOM 544 C ILE A 36 -1.803 -2.066 -11.080 1.00 0.46 C ATOM 545 O ILE A 36 -0.645 -2.369 -10.781 1.00 0.49 O ATOM 546 CB ILE A 36 -2.806 -4.184 -12.078 1.00 0.70 C ATOM 547 CG1 ILE A 36 -3.485 -4.785 -13.326 1.00 1.19 C ATOM 548 CG2 ILE A 36 -3.664 -4.366 -10.823 1.00 0.93 C ATOM 549 CD1 ILE A 36 -4.920 -4.293 -13.557 1.00 1.66 C ATOM 0 H ILE A 36 -0.743 -3.288 -13.313 1.00 0.55 H new ATOM 0 HA ILE A 36 -3.396 -2.188 -12.489 1.00 0.56 H new ATOM 0 HB ILE A 36 -1.876 -4.731 -11.923 1.00 0.70 H new ATOM 0 HG12 ILE A 36 -2.885 -4.546 -14.204 1.00 1.19 H new ATOM 0 HG13 ILE A 36 -3.495 -5.871 -13.233 1.00 1.19 H new ATOM 0 HG21 ILE A 36 -3.898 -5.423 -10.692 1.00 0.93 H new ATOM 0 HG22 ILE A 36 -3.116 -4.005 -9.952 1.00 0.93 H new ATOM 0 HG23 ILE A 36 -4.590 -3.800 -10.930 1.00 0.93 H new ATOM 0 HD11 ILE A 36 -5.326 -4.762 -14.453 1.00 1.66 H new ATOM 0 HD12 ILE A 36 -5.538 -4.556 -12.698 1.00 1.66 H new ATOM 0 HD13 ILE A 36 -4.917 -3.210 -13.684 1.00 1.66 H new ATOM 561 N ILE A 37 -2.521 -1.156 -10.414 1.00 0.51 N ATOM 562 CA ILE A 37 -2.048 -0.456 -9.237 1.00 0.51 C ATOM 563 C ILE A 37 -2.940 -0.901 -8.082 1.00 0.51 C ATOM 564 O ILE A 37 -4.149 -0.988 -8.276 1.00 0.79 O ATOM 565 CB ILE A 37 -2.197 1.048 -9.514 1.00 0.81 C ATOM 566 CG1 ILE A 37 -1.381 1.541 -10.724 1.00 1.04 C ATOM 567 CG2 ILE A 37 -1.854 1.879 -8.285 1.00 1.08 C ATOM 568 CD1 ILE A 37 0.140 1.457 -10.538 1.00 1.04 C ATOM 0 H ILE A 37 -3.465 -0.887 -10.691 1.00 0.51 H new ATOM 0 HA ILE A 37 -1.007 -0.667 -8.994 1.00 0.51 H new ATOM 0 HB ILE A 37 -3.249 1.188 -9.763 1.00 0.81 H new ATOM 0 HG12 ILE A 37 -1.661 0.955 -11.599 1.00 1.04 H new ATOM 0 HG13 ILE A 37 -1.653 2.576 -10.933 1.00 1.04 H new ATOM 0 HG21 ILE A 37 -1.970 2.938 -8.517 1.00 1.08 H new ATOM 0 HG22 ILE A 37 -2.523 1.612 -7.467 1.00 1.08 H new ATOM 0 HG23 ILE A 37 -0.823 1.684 -7.990 1.00 1.08 H new ATOM 0 HD11 ILE A 37 0.637 1.823 -11.436 1.00 1.04 H new ATOM 0 HD12 ILE A 37 0.436 2.067 -9.685 1.00 1.04 H new ATOM 0 HD13 ILE A 37 0.428 0.421 -10.361 1.00 1.04 H new ATOM 580 N GLU A 38 -2.381 -1.172 -6.898 1.00 0.48 N ATOM 581 CA GLU A 38 -3.184 -1.522 -5.735 1.00 0.51 C ATOM 582 C GLU A 38 -2.444 -1.118 -4.459 1.00 0.32 C ATOM 583 O GLU A 38 -1.215 -1.052 -4.468 1.00 0.46 O ATOM 584 CB GLU A 38 -3.493 -3.024 -5.785 1.00 0.73 C ATOM 585 CG GLU A 38 -4.977 -3.298 -5.539 1.00 1.73 C ATOM 586 CD GLU A 38 -5.328 -2.928 -4.112 1.00 2.58 C ATOM 587 OE1 GLU A 38 -5.045 -3.789 -3.250 1.00 2.90 O ATOM 588 OE2 GLU A 38 -5.721 -1.761 -3.905 1.00 4.06 O ATOM 0 H GLU A 38 -1.376 -1.154 -6.726 1.00 0.48 H new ATOM 0 HA GLU A 38 -4.131 -0.983 -5.738 1.00 0.51 H new ATOM 0 HB2 GLU A 38 -3.204 -3.424 -6.757 1.00 0.73 H new ATOM 0 HB3 GLU A 38 -2.896 -3.545 -5.036 1.00 0.73 H new ATOM 0 HG2 GLU A 38 -5.585 -2.721 -6.236 1.00 1.73 H new ATOM 0 HG3 GLU A 38 -5.198 -4.350 -5.718 1.00 1.73 H new ATOM 595 N ARG A 39 -3.161 -0.815 -3.374 1.00 0.44 N ATOM 596 CA ARG A 39 -2.585 -0.216 -2.178 1.00 0.46 C ATOM 597 C ARG A 39 -3.257 -0.745 -0.922 1.00 0.51 C ATOM 598 O ARG A 39 -4.420 -1.132 -0.954 1.00 0.75 O ATOM 599 CB ARG A 39 -2.768 1.300 -2.257 1.00 0.71 C ATOM 600 CG ARG A 39 -1.686 1.954 -3.108 1.00 1.38 C ATOM 601 CD ARG A 39 -2.143 3.362 -3.463 1.00 1.20 C ATOM 602 NE ARG A 39 -1.028 4.129 -4.032 1.00 1.64 N ATOM 603 CZ ARG A 39 -0.768 4.313 -5.336 1.00 1.86 C ATOM 604 NH1 ARG A 39 -1.622 3.851 -6.243 1.00 1.90 N ATOM 605 NH2 ARG A 39 0.334 4.938 -5.756 1.00 2.67 N ATOM 0 H ARG A 39 -4.165 -0.982 -3.305 1.00 0.44 H new ATOM 0 HA ARG A 39 -1.527 -0.472 -2.127 1.00 0.46 H new ATOM 0 HB2 ARG A 39 -3.748 1.527 -2.677 1.00 0.71 H new ATOM 0 HB3 ARG A 39 -2.746 1.722 -1.252 1.00 0.71 H new ATOM 0 HG2 ARG A 39 -0.743 1.987 -2.563 1.00 1.38 H new ATOM 0 HG3 ARG A 39 -1.511 1.372 -4.013 1.00 1.38 H new ATOM 0 HD2 ARG A 39 -2.964 3.316 -4.178 1.00 1.20 H new ATOM 0 HD3 ARG A 39 -2.523 3.864 -2.573 1.00 1.20 H new ATOM 0 HE ARG A 39 -0.387 4.566 -3.370 1.00 1.64 H new ATOM 0 HH11 ARG A 39 -2.466 3.362 -5.946 1.00 1.90 H new ATOM 0 HH12 ARG A 39 -1.433 3.986 -7.236 1.00 1.90 H new ATOM 0 HH21 ARG A 39 1.009 5.292 -5.078 1.00 2.67 H new ATOM 0 HH22 ARG A 39 0.501 5.061 -6.755 1.00 2.67 H new ATOM 619 N GLY A 40 -2.536 -0.722 0.201 1.00 0.42 N ATOM 620 CA GLY A 40 -3.109 -1.139 1.465 1.00 0.44 C ATOM 621 C GLY A 40 -2.329 -0.570 2.640 1.00 0.41 C ATOM 622 O GLY A 40 -1.294 0.076 2.470 1.00 0.39 O ATOM 0 H GLY A 40 -1.563 -0.420 0.253 1.00 0.42 H new ATOM 0 HA2 GLY A 40 -4.147 -0.811 1.522 1.00 0.44 H new ATOM 0 HA3 GLY A 40 -3.115 -2.227 1.523 1.00 0.44 H new ATOM 626 N CYS A 41 -2.860 -0.813 3.836 1.00 0.56 N ATOM 627 CA CYS A 41 -2.269 -0.440 5.103 1.00 0.49 C ATOM 628 C CYS A 41 -1.264 -1.503 5.549 1.00 0.46 C ATOM 629 O CYS A 41 -1.275 -2.621 5.037 1.00 0.55 O ATOM 630 CB CYS A 41 -3.413 -0.301 6.102 1.00 0.50 C ATOM 631 SG CYS A 41 -3.969 -1.822 6.873 1.00 1.25 S ATOM 0 H CYS A 41 -3.752 -1.296 3.945 1.00 0.56 H new ATOM 0 HA CYS A 41 -1.722 0.500 5.026 1.00 0.49 H new ATOM 0 HB2 CYS A 41 -3.103 0.389 6.887 1.00 0.50 H new ATOM 0 HB3 CYS A 41 -4.261 0.156 5.592 1.00 0.50 H new ATOM 636 N GLY A 42 -0.388 -1.163 6.493 1.00 0.40 N ATOM 637 CA GLY A 42 0.636 -2.083 6.959 1.00 0.42 C ATOM 638 C GLY A 42 1.782 -2.164 5.950 1.00 0.39 C ATOM 639 O GLY A 42 1.966 -1.259 5.136 1.00 0.41 O ATOM 0 H GLY A 42 -0.371 -0.251 6.949 1.00 0.40 H new ATOM 0 HA2 GLY A 42 1.017 -1.753 7.925 1.00 0.42 H new ATOM 0 HA3 GLY A 42 0.204 -3.073 7.108 1.00 0.42 H new ATOM 643 N CYS A 43 2.550 -3.257 5.991 1.00 0.40 N ATOM 644 CA CYS A 43 3.586 -3.554 5.001 1.00 0.40 C ATOM 645 C CYS A 43 3.761 -5.072 4.844 1.00 0.43 C ATOM 646 O CYS A 43 4.697 -5.646 5.400 1.00 0.49 O ATOM 647 CB CYS A 43 4.909 -2.887 5.392 1.00 0.41 C ATOM 648 SG CYS A 43 6.243 -3.202 4.207 1.00 0.88 S ATOM 0 H CYS A 43 2.468 -3.966 6.720 1.00 0.40 H new ATOM 0 HA CYS A 43 3.274 -3.148 4.039 1.00 0.40 H new ATOM 0 HB2 CYS A 43 4.755 -1.811 5.479 1.00 0.41 H new ATOM 0 HB3 CYS A 43 5.213 -3.246 6.375 1.00 0.41 H new ATOM 653 N PRO A 44 2.853 -5.747 4.124 1.00 0.44 N ATOM 654 CA PRO A 44 2.957 -7.161 3.816 1.00 0.45 C ATOM 655 C PRO A 44 3.781 -7.360 2.535 1.00 0.55 C ATOM 656 O PRO A 44 4.029 -6.419 1.782 1.00 0.69 O ATOM 657 CB PRO A 44 1.506 -7.602 3.625 1.00 0.57 C ATOM 658 CG PRO A 44 0.884 -6.386 2.938 1.00 0.61 C ATOM 659 CD PRO A 44 1.638 -5.201 3.550 1.00 0.50 C ATOM 0 HA PRO A 44 3.460 -7.739 4.591 1.00 0.45 H new ATOM 0 HB2 PRO A 44 1.431 -8.499 3.010 1.00 0.57 H new ATOM 0 HB3 PRO A 44 1.020 -7.825 4.575 1.00 0.57 H new ATOM 0 HG2 PRO A 44 1.012 -6.427 1.856 1.00 0.61 H new ATOM 0 HG3 PRO A 44 -0.187 -6.322 3.130 1.00 0.61 H new ATOM 0 HD2 PRO A 44 1.868 -4.453 2.792 1.00 0.50 H new ATOM 0 HD3 PRO A 44 1.035 -4.708 4.312 1.00 0.50 H new ATOM 667 N LYS A 45 4.196 -8.604 2.282 1.00 0.59 N ATOM 668 CA LYS A 45 4.950 -8.999 1.098 1.00 0.66 C ATOM 669 C LYS A 45 4.001 -9.297 -0.072 1.00 0.81 C ATOM 670 O LYS A 45 2.798 -9.478 0.115 1.00 1.02 O ATOM 671 CB LYS A 45 5.822 -10.206 1.486 1.00 0.80 C ATOM 672 CG LYS A 45 6.566 -10.896 0.337 1.00 1.02 C ATOM 673 CD LYS A 45 7.486 -12.003 0.862 1.00 1.70 C ATOM 674 CE LYS A 45 8.135 -12.757 -0.314 1.00 3.11 C ATOM 675 NZ LYS A 45 8.105 -14.223 -0.123 1.00 4.54 N ATOM 0 H LYS A 45 4.010 -9.382 2.914 1.00 0.59 H new ATOM 0 HA LYS A 45 5.598 -8.193 0.754 1.00 0.66 H new ATOM 0 HB2 LYS A 45 6.556 -9.877 2.222 1.00 0.80 H new ATOM 0 HB3 LYS A 45 5.188 -10.944 1.977 1.00 0.80 H new ATOM 0 HG2 LYS A 45 5.847 -11.319 -0.364 1.00 1.02 H new ATOM 0 HG3 LYS A 45 7.153 -10.161 -0.213 1.00 1.02 H new ATOM 0 HD2 LYS A 45 8.259 -11.572 1.498 1.00 1.70 H new ATOM 0 HD3 LYS A 45 6.916 -12.698 1.479 1.00 1.70 H new ATOM 0 HE2 LYS A 45 7.615 -12.502 -1.238 1.00 3.11 H new ATOM 0 HE3 LYS A 45 9.168 -12.428 -0.428 1.00 3.11 H new ATOM 0 HZ1 LYS A 45 8.552 -14.689 -0.938 1.00 4.54 H new ATOM 0 HZ2 LYS A 45 8.623 -14.471 0.744 1.00 4.54 H new ATOM 0 HZ3 LYS A 45 7.119 -14.542 -0.040 1.00 4.54 H new ATOM 689 N VAL A 46 4.569 -9.366 -1.280 1.00 0.79 N ATOM 690 CA VAL A 46 3.896 -9.714 -2.530 1.00 0.88 C ATOM 691 C VAL A 46 4.631 -10.865 -3.227 1.00 0.88 C ATOM 692 O VAL A 46 5.669 -11.329 -2.752 1.00 0.90 O ATOM 693 CB VAL A 46 3.807 -8.477 -3.442 1.00 0.86 C ATOM 694 CG1 VAL A 46 2.877 -7.422 -2.838 1.00 1.20 C ATOM 695 CG2 VAL A 46 5.180 -7.853 -3.725 1.00 0.69 C ATOM 0 H VAL A 46 5.561 -9.170 -1.417 1.00 0.79 H new ATOM 0 HA VAL A 46 2.882 -10.048 -2.309 1.00 0.88 H new ATOM 0 HB VAL A 46 3.399 -8.823 -4.392 1.00 0.86 H new ATOM 0 HG11 VAL A 46 2.830 -6.557 -3.500 1.00 1.20 H new ATOM 0 HG12 VAL A 46 1.879 -7.843 -2.719 1.00 1.20 H new ATOM 0 HG13 VAL A 46 3.260 -7.114 -1.865 1.00 1.20 H new ATOM 0 HG21 VAL A 46 5.059 -6.985 -4.373 1.00 0.69 H new ATOM 0 HG22 VAL A 46 5.640 -7.544 -2.786 1.00 0.69 H new ATOM 0 HG23 VAL A 46 5.818 -8.586 -4.218 1.00 0.69 H new ATOM 705 N LYS A 47 4.089 -11.330 -4.358 1.00 1.01 N ATOM 706 CA LYS A 47 4.732 -12.324 -5.211 1.00 1.06 C ATOM 707 C LYS A 47 5.882 -11.686 -6.011 1.00 0.75 C ATOM 708 O LYS A 47 6.044 -10.468 -5.992 1.00 0.54 O ATOM 709 CB LYS A 47 3.680 -12.970 -6.137 1.00 1.35 C ATOM 710 CG LYS A 47 3.369 -14.430 -5.764 1.00 1.92 C ATOM 711 CD LYS A 47 2.256 -14.537 -4.706 1.00 2.48 C ATOM 712 CE LYS A 47 0.854 -14.718 -5.313 1.00 3.17 C ATOM 713 NZ LYS A 47 0.720 -15.982 -6.075 1.00 3.77 N ATOM 0 H LYS A 47 3.182 -11.021 -4.707 1.00 1.01 H new ATOM 0 HA LYS A 47 5.167 -13.108 -4.591 1.00 1.06 H new ATOM 0 HB2 LYS A 47 2.760 -12.386 -6.096 1.00 1.35 H new ATOM 0 HB3 LYS A 47 4.037 -12.931 -7.166 1.00 1.35 H new ATOM 0 HG2 LYS A 47 3.070 -14.976 -6.659 1.00 1.92 H new ATOM 0 HG3 LYS A 47 4.273 -14.907 -5.387 1.00 1.92 H new ATOM 0 HD2 LYS A 47 2.470 -15.378 -4.047 1.00 2.48 H new ATOM 0 HD3 LYS A 47 2.264 -13.639 -4.089 1.00 2.48 H new ATOM 0 HE2 LYS A 47 0.112 -14.699 -4.515 1.00 3.17 H new ATOM 0 HE3 LYS A 47 0.636 -13.877 -5.971 1.00 3.17 H new ATOM 0 HZ1 LYS A 47 -0.287 -16.224 -6.171 1.00 3.77 H new ATOM 0 HZ2 LYS A 47 1.139 -15.864 -7.019 1.00 3.77 H new ATOM 0 HZ3 LYS A 47 1.213 -16.746 -5.570 1.00 3.77 H new ATOM 727 N PRO A 48 6.694 -12.498 -6.708 1.00 0.91 N ATOM 728 CA PRO A 48 7.816 -12.016 -7.490 1.00 0.77 C ATOM 729 C PRO A 48 7.313 -11.476 -8.831 1.00 0.63 C ATOM 730 O PRO A 48 6.171 -11.716 -9.217 1.00 0.74 O ATOM 731 CB PRO A 48 8.721 -13.239 -7.661 1.00 1.09 C ATOM 732 CG PRO A 48 7.728 -14.400 -7.715 1.00 1.39 C ATOM 733 CD PRO A 48 6.567 -13.941 -6.828 1.00 1.36 C ATOM 0 HA PRO A 48 8.355 -11.195 -7.017 1.00 0.77 H new ATOM 0 HB2 PRO A 48 9.317 -13.175 -8.572 1.00 1.09 H new ATOM 0 HB3 PRO A 48 9.419 -13.344 -6.830 1.00 1.09 H new ATOM 0 HG2 PRO A 48 7.397 -14.594 -8.735 1.00 1.39 H new ATOM 0 HG3 PRO A 48 8.173 -15.323 -7.343 1.00 1.39 H new ATOM 0 HD2 PRO A 48 5.608 -14.212 -7.271 1.00 1.36 H new ATOM 0 HD3 PRO A 48 6.613 -14.418 -5.849 1.00 1.36 H new ATOM 741 N GLY A 49 8.165 -10.728 -9.541 1.00 0.56 N ATOM 742 CA GLY A 49 7.810 -10.100 -10.806 1.00 0.55 C ATOM 743 C GLY A 49 6.687 -9.067 -10.661 1.00 0.56 C ATOM 744 O GLY A 49 6.056 -8.692 -11.646 1.00 0.88 O ATOM 0 H GLY A 49 9.124 -10.544 -9.247 1.00 0.56 H new ATOM 0 HA2 GLY A 49 8.691 -9.615 -11.226 1.00 0.55 H new ATOM 0 HA3 GLY A 49 7.501 -10.869 -11.514 1.00 0.55 H new ATOM 748 N VAL A 50 6.464 -8.590 -9.434 1.00 0.63 N ATOM 749 CA VAL A 50 5.481 -7.590 -9.067 1.00 0.69 C ATOM 750 C VAL A 50 6.227 -6.578 -8.205 1.00 0.70 C ATOM 751 O VAL A 50 6.993 -6.971 -7.325 1.00 0.92 O ATOM 752 CB VAL A 50 4.331 -8.276 -8.303 1.00 0.73 C ATOM 753 CG1 VAL A 50 3.420 -7.264 -7.603 1.00 0.83 C ATOM 754 CG2 VAL A 50 3.520 -9.167 -9.257 1.00 0.83 C ATOM 0 H VAL A 50 7.000 -8.916 -8.630 1.00 0.63 H new ATOM 0 HA VAL A 50 5.033 -7.090 -9.925 1.00 0.69 H new ATOM 0 HB VAL A 50 4.776 -8.897 -7.525 1.00 0.73 H new ATOM 0 HG11 VAL A 50 2.625 -7.793 -7.078 1.00 0.83 H new ATOM 0 HG12 VAL A 50 4.003 -6.683 -6.888 1.00 0.83 H new ATOM 0 HG13 VAL A 50 2.983 -6.595 -8.344 1.00 0.83 H new ATOM 0 HG21 VAL A 50 2.710 -9.647 -8.707 1.00 0.83 H new ATOM 0 HG22 VAL A 50 3.103 -8.557 -10.058 1.00 0.83 H new ATOM 0 HG23 VAL A 50 4.171 -9.930 -9.684 1.00 0.83 H new ATOM 764 N GLY A 51 6.050 -5.286 -8.481 1.00 0.58 N ATOM 765 CA GLY A 51 6.666 -4.227 -7.733 1.00 0.59 C ATOM 766 C GLY A 51 5.915 -3.956 -6.442 1.00 0.46 C ATOM 767 O GLY A 51 4.723 -4.245 -6.307 1.00 0.44 O ATOM 0 H GLY A 51 5.462 -4.956 -9.246 1.00 0.58 H new ATOM 0 HA2 GLY A 51 7.699 -4.491 -7.507 1.00 0.59 H new ATOM 0 HA3 GLY A 51 6.694 -3.320 -8.337 1.00 0.59 H new ATOM 771 N ILE A 52 6.647 -3.352 -5.514 1.00 0.45 N ATOM 772 CA ILE A 52 6.239 -3.095 -4.142 1.00 0.39 C ATOM 773 C ILE A 52 6.911 -1.806 -3.673 1.00 0.39 C ATOM 774 O ILE A 52 7.933 -1.404 -4.236 1.00 0.65 O ATOM 775 CB ILE A 52 6.612 -4.316 -3.273 1.00 0.63 C ATOM 776 CG1 ILE A 52 6.168 -4.232 -1.802 1.00 0.79 C ATOM 777 CG2 ILE A 52 8.119 -4.617 -3.296 1.00 0.87 C ATOM 778 CD1 ILE A 52 4.661 -4.047 -1.627 1.00 1.61 C ATOM 0 H ILE A 52 7.588 -3.012 -5.710 1.00 0.45 H new ATOM 0 HA ILE A 52 5.161 -2.957 -4.059 1.00 0.39 H new ATOM 0 HB ILE A 52 6.052 -5.124 -3.744 1.00 0.63 H new ATOM 0 HG12 ILE A 52 6.476 -5.141 -1.286 1.00 0.79 H new ATOM 0 HG13 ILE A 52 6.686 -3.402 -1.322 1.00 0.79 H new ATOM 0 HG21 ILE A 52 8.326 -5.484 -2.669 1.00 0.87 H new ATOM 0 HG22 ILE A 52 8.433 -4.825 -4.319 1.00 0.87 H new ATOM 0 HG23 ILE A 52 8.668 -3.755 -2.916 1.00 0.87 H new ATOM 0 HD11 ILE A 52 4.422 -3.996 -0.565 1.00 1.61 H new ATOM 0 HD12 ILE A 52 4.349 -3.123 -2.114 1.00 1.61 H new ATOM 0 HD13 ILE A 52 4.136 -4.890 -2.077 1.00 1.61 H new ATOM 790 N HIS A 53 6.315 -1.122 -2.692 1.00 0.31 N ATOM 791 CA HIS A 53 6.936 -0.055 -1.921 1.00 0.31 C ATOM 792 C HIS A 53 6.112 0.124 -0.646 1.00 0.30 C ATOM 793 O HIS A 53 4.885 0.076 -0.726 1.00 0.41 O ATOM 794 CB HIS A 53 6.976 1.243 -2.743 1.00 0.37 C ATOM 795 CG HIS A 53 7.705 2.399 -2.089 1.00 0.97 C ATOM 796 ND1 HIS A 53 7.392 3.737 -2.245 1.00 2.24 N ATOM 797 CD2 HIS A 53 8.837 2.320 -1.321 1.00 2.07 C ATOM 798 CE1 HIS A 53 8.306 4.457 -1.567 1.00 2.52 C ATOM 799 NE2 HIS A 53 9.187 3.615 -0.991 1.00 2.37 N ATOM 0 H HIS A 53 5.353 -1.307 -2.407 1.00 0.31 H new ATOM 0 HA HIS A 53 7.966 -0.306 -1.668 1.00 0.31 H new ATOM 0 HB2 HIS A 53 7.449 1.032 -3.702 1.00 0.37 H new ATOM 0 HB3 HIS A 53 5.952 1.552 -2.954 1.00 0.37 H new ATOM 0 HD2 HIS A 53 9.356 1.419 -1.030 1.00 2.07 H new ATOM 0 HE1 HIS A 53 8.329 5.534 -1.496 1.00 2.52 H new ATOM 0 HE2 HIS A 53 9.979 3.888 -0.409 1.00 2.37 H new ATOM 808 N CYS A 54 6.770 0.325 0.503 1.00 0.32 N ATOM 809 CA CYS A 54 6.138 0.611 1.791 1.00 0.32 C ATOM 810 C CYS A 54 6.613 1.976 2.290 1.00 0.30 C ATOM 811 O CYS A 54 7.638 2.470 1.815 1.00 0.36 O ATOM 812 CB CYS A 54 6.460 -0.478 2.822 1.00 0.52 C ATOM 813 SG CYS A 54 5.734 -2.106 2.513 1.00 1.30 S ATOM 0 H CYS A 54 7.788 0.291 0.560 1.00 0.32 H new ATOM 0 HA CYS A 54 5.056 0.625 1.657 1.00 0.32 H new ATOM 0 HB2 CYS A 54 7.543 -0.590 2.876 1.00 0.52 H new ATOM 0 HB3 CYS A 54 6.126 -0.133 3.801 1.00 0.52 H new ATOM 818 N CYS A 55 5.883 2.589 3.231 1.00 0.30 N ATOM 819 CA CYS A 55 6.211 3.876 3.825 1.00 0.37 C ATOM 820 C CYS A 55 5.447 4.053 5.142 1.00 0.33 C ATOM 821 O CYS A 55 4.615 3.212 5.485 1.00 0.39 O ATOM 822 CB CYS A 55 5.935 5.002 2.826 1.00 0.46 C ATOM 823 SG CYS A 55 4.280 5.071 2.097 1.00 0.48 S ATOM 0 H CYS A 55 5.025 2.185 3.606 1.00 0.30 H new ATOM 0 HA CYS A 55 7.274 3.915 4.062 1.00 0.37 H new ATOM 0 HB2 CYS A 55 6.124 5.952 3.326 1.00 0.46 H new ATOM 0 HB3 CYS A 55 6.659 4.919 2.015 1.00 0.46 H new ATOM 828 N GLN A 56 5.778 5.111 5.897 1.00 0.43 N ATOM 829 CA GLN A 56 5.399 5.289 7.301 1.00 0.45 C ATOM 830 C GLN A 56 4.970 6.735 7.593 1.00 0.52 C ATOM 831 O GLN A 56 5.274 7.286 8.652 1.00 0.72 O ATOM 832 CB GLN A 56 6.576 4.807 8.177 1.00 0.56 C ATOM 833 CG GLN A 56 6.280 4.732 9.685 1.00 2.15 C ATOM 834 CD GLN A 56 7.345 3.938 10.435 1.00 2.83 C ATOM 835 OE1 GLN A 56 8.211 4.508 11.087 1.00 3.81 O ATOM 836 NE2 GLN A 56 7.282 2.611 10.367 1.00 3.70 N ATOM 0 H GLN A 56 6.332 5.887 5.535 1.00 0.43 H new ATOM 0 HA GLN A 56 4.521 4.688 7.539 1.00 0.45 H new ATOM 0 HB2 GLN A 56 6.884 3.819 7.833 1.00 0.56 H new ATOM 0 HB3 GLN A 56 7.422 5.476 8.022 1.00 0.56 H new ATOM 0 HG2 GLN A 56 6.224 5.741 10.094 1.00 2.15 H new ATOM 0 HG3 GLN A 56 5.305 4.270 9.841 1.00 2.15 H new ATOM 0 HE21 GLN A 56 6.550 2.163 9.816 1.00 3.70 H new ATOM 0 HE22 GLN A 56 7.966 2.042 10.866 1.00 3.70 H new ATOM 845 N SER A 57 4.137 7.316 6.732 1.00 0.50 N ATOM 846 CA SER A 57 3.421 8.559 7.015 1.00 0.48 C ATOM 847 C SER A 57 1.945 8.373 6.653 1.00 0.45 C ATOM 848 O SER A 57 1.591 7.446 5.923 1.00 0.51 O ATOM 849 CB SER A 57 4.082 9.743 6.290 1.00 0.53 C ATOM 850 OG SER A 57 5.354 10.003 6.848 1.00 1.72 O ATOM 0 H SER A 57 3.938 6.933 5.808 1.00 0.50 H new ATOM 0 HA SER A 57 3.473 8.797 8.077 1.00 0.48 H new ATOM 0 HB2 SER A 57 4.181 9.520 5.228 1.00 0.53 H new ATOM 0 HB3 SER A 57 3.452 10.628 6.373 1.00 0.53 H new ATOM 0 HG SER A 57 5.769 10.757 6.380 1.00 1.72 H new ATOM 856 N ASP A 58 1.072 9.224 7.194 1.00 0.50 N ATOM 857 CA ASP A 58 -0.347 9.170 6.882 1.00 0.49 C ATOM 858 C ASP A 58 -0.522 9.420 5.392 1.00 0.46 C ATOM 859 O ASP A 58 0.061 10.363 4.861 1.00 0.55 O ATOM 860 CB ASP A 58 -1.119 10.222 7.680 1.00 0.60 C ATOM 861 CG ASP A 58 -1.125 9.875 9.155 1.00 1.57 C ATOM 862 OD1 ASP A 58 -0.095 10.183 9.795 1.00 2.80 O ATOM 863 OD2 ASP A 58 -2.095 9.219 9.599 1.00 2.52 O ATOM 0 H ASP A 58 1.329 9.960 7.852 1.00 0.50 H new ATOM 0 HA ASP A 58 -0.740 8.189 7.150 1.00 0.49 H new ATOM 0 HB2 ASP A 58 -0.666 11.202 7.533 1.00 0.60 H new ATOM 0 HB3 ASP A 58 -2.143 10.286 7.312 1.00 0.60 H new ATOM 868 N LYS A 59 -1.309 8.575 4.719 1.00 0.46 N ATOM 869 CA LYS A 59 -1.613 8.728 3.300 1.00 0.51 C ATOM 870 C LYS A 59 -0.323 8.817 2.465 1.00 0.47 C ATOM 871 O LYS A 59 -0.310 9.417 1.391 1.00 0.63 O ATOM 872 CB LYS A 59 -2.555 9.940 3.128 1.00 0.67 C ATOM 873 CG LYS A 59 -3.882 9.693 3.864 1.00 1.02 C ATOM 874 CD LYS A 59 -4.726 10.960 4.064 1.00 1.20 C ATOM 875 CE LYS A 59 -5.445 11.433 2.790 1.00 2.15 C ATOM 876 NZ LYS A 59 -6.787 11.977 3.097 1.00 3.25 N ATOM 0 H LYS A 59 -1.753 7.763 5.148 1.00 0.46 H new ATOM 0 HA LYS A 59 -2.133 7.849 2.920 1.00 0.51 H new ATOM 0 HB2 LYS A 59 -2.077 10.839 3.518 1.00 0.67 H new ATOM 0 HB3 LYS A 59 -2.746 10.114 2.069 1.00 0.67 H new ATOM 0 HG2 LYS A 59 -4.467 8.963 3.304 1.00 1.02 H new ATOM 0 HG3 LYS A 59 -3.670 9.252 4.838 1.00 1.02 H new ATOM 0 HD2 LYS A 59 -5.468 10.773 4.840 1.00 1.20 H new ATOM 0 HD3 LYS A 59 -4.082 11.761 4.425 1.00 1.20 H new ATOM 0 HE2 LYS A 59 -4.846 12.197 2.295 1.00 2.15 H new ATOM 0 HE3 LYS A 59 -5.539 10.600 2.093 1.00 2.15 H new ATOM 0 HZ1 LYS A 59 -7.246 12.287 2.217 1.00 3.25 H new ATOM 0 HZ2 LYS A 59 -7.366 11.240 3.548 1.00 3.25 H new ATOM 0 HZ3 LYS A 59 -6.694 12.787 3.743 1.00 3.25 H new ATOM 890 N CYS A 60 0.762 8.192 2.945 1.00 0.44 N ATOM 891 CA CYS A 60 2.061 8.230 2.284 1.00 0.48 C ATOM 892 C CYS A 60 2.023 7.441 0.989 1.00 0.55 C ATOM 893 O CYS A 60 2.565 7.872 -0.025 1.00 0.68 O ATOM 894 CB CYS A 60 3.149 7.693 3.216 1.00 0.46 C ATOM 895 SG CYS A 60 3.113 5.921 3.584 1.00 0.42 S ATOM 0 H CYS A 60 0.756 7.646 3.806 1.00 0.44 H new ATOM 0 HA CYS A 60 2.298 9.266 2.043 1.00 0.48 H new ATOM 0 HB2 CYS A 60 4.118 7.928 2.776 1.00 0.46 H new ATOM 0 HB3 CYS A 60 3.086 8.236 4.159 1.00 0.46 H new ATOM 900 N ASN A 61 1.347 6.292 1.004 1.00 0.57 N ATOM 901 CA ASN A 61 1.206 5.438 -0.157 1.00 0.56 C ATOM 902 C ASN A 61 0.147 5.997 -1.106 1.00 0.74 C ATOM 903 O ASN A 61 -0.673 5.228 -1.603 1.00 0.94 O ATOM 904 CB ASN A 61 0.876 3.999 0.279 1.00 0.54 C ATOM 905 CG ASN A 61 -0.516 3.870 0.900 1.00 0.56 C ATOM 906 OD1 ASN A 61 -1.016 4.798 1.535 1.00 0.71 O ATOM 907 ND2 ASN A 61 -1.142 2.708 0.762 1.00 0.54 N ATOM 0 H ASN A 61 0.880 5.931 1.836 1.00 0.57 H new ATOM 0 HA ASN A 61 2.152 5.414 -0.698 1.00 0.56 H new ATOM 0 HB2 ASN A 61 0.946 3.338 -0.585 1.00 0.54 H new ATOM 0 HB3 ASN A 61 1.622 3.663 0.999 1.00 0.54 H new ATOM 0 HD21 ASN A 61 -2.059 2.569 1.187 1.00 0.54 H new ATOM 0 HD22 ASN A 61 -0.707 1.954 0.231 1.00 0.54 H new ATOM 914 N TYR A 62 0.153 7.305 -1.390 1.00 0.85 N ATOM 915 CA TYR A 62 -0.704 7.812 -2.451 1.00 1.01 C ATOM 916 C TYR A 62 -0.290 7.180 -3.764 1.00 1.25 C ATOM 917 O TYR A 62 0.803 6.614 -3.839 1.00 2.02 O ATOM 918 CB TYR A 62 -0.640 9.328 -2.622 1.00 0.98 C ATOM 919 CG TYR A 62 -1.657 9.946 -3.579 1.00 1.02 C ATOM 920 CD1 TYR A 62 -2.980 9.469 -3.650 1.00 2.14 C ATOM 921 CD2 TYR A 62 -1.253 10.975 -4.452 1.00 2.09 C ATOM 922 CE1 TYR A 62 -3.881 9.993 -4.591 1.00 2.46 C ATOM 923 CE2 TYR A 62 -2.162 11.526 -5.372 1.00 2.24 C ATOM 924 CZ TYR A 62 -3.475 11.028 -5.448 1.00 1.76 C ATOM 925 OH TYR A 62 -4.363 11.543 -6.346 1.00 2.28 O ATOM 0 H TYR A 62 0.723 8.005 -0.915 1.00 0.85 H new ATOM 0 HA TYR A 62 -1.725 7.555 -2.169 1.00 1.01 H new ATOM 0 HB2 TYR A 62 -0.769 9.788 -1.642 1.00 0.98 H new ATOM 0 HB3 TYR A 62 0.359 9.591 -2.969 1.00 0.98 H new ATOM 0 HD1 TYR A 62 -3.305 8.692 -2.974 1.00 2.14 H new ATOM 0 HD2 TYR A 62 -0.238 11.343 -4.414 1.00 2.09 H new ATOM 0 HE1 TYR A 62 -4.885 9.600 -4.655 1.00 2.46 H new ATOM 0 HE2 TYR A 62 -1.852 12.332 -6.021 1.00 2.24 H new ATOM 0 HH TYR A 62 -3.929 12.253 -6.865 1.00 2.28 H new