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 Set 1.1: A 5 ASN : amide:sc= -0.571 K(o=-0.6,f=-2.1) USER MOD Set 1.2: A 13 THR OG1 : rot 150:sc= -0.0276 USER MOD Single : A 1 ARG N :NH3+ -157:sc= 1.29 (180deg=1.08) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -1.86 X(o=-1.9,f=-1.9) USER MOD Single : A 7 GLN : amide:sc= 0.54 K(o=0.54,f=-4.3!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 18:sc= 0.64 USER MOD Single : A 22 ASN : amide:sc= -0.0596 K(o=-0.06,f=-0.99) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0434 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -144:sc= 1.09 (180deg=-0.305) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 51:sc=0.000174 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 169:sc= -0.276 (180deg=-0.498) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= -0.349 X(o=-0.35,f=-0.66) USER MOD Single : A 56 GLN : amide:sc= -0.937 K(o=-0.94,f=-3.5) USER MOD Single : A 57 SER OG : rot 180:sc= -0.0242 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 0.979 K(o=0.98,f=-11!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.205 4.749 12.198 1.00 0.61 N ATOM 2 CA ARG A 1 -3.602 5.596 11.150 1.00 0.58 C ATOM 3 C ARG A 1 -4.561 5.641 9.957 1.00 0.49 C ATOM 4 O ARG A 1 -5.629 5.032 10.044 1.00 0.70 O ATOM 5 CB ARG A 1 -2.182 5.094 10.809 1.00 0.79 C ATOM 6 CG ARG A 1 -1.080 5.972 11.436 1.00 2.09 C ATOM 7 CD ARG A 1 -0.392 6.891 10.413 1.00 1.09 C ATOM 8 NE ARG A 1 0.985 6.452 10.134 1.00 1.03 N ATOM 9 CZ ARG A 1 2.108 7.183 10.204 1.00 1.90 C ATOM 10 NH1 ARG A 1 2.102 8.508 10.389 1.00 2.78 N ATOM 11 NH2 ARG A 1 3.262 6.537 10.043 1.00 2.09 N ATOM 0 H1 ARG A 1 -3.802 5.001 13.123 1.00 0.61 H new ATOM 0 H2 ARG A 1 -5.234 4.899 12.217 1.00 0.61 H new ATOM 0 H3 ARG A 1 -4.005 3.749 11.994 1.00 0.61 H new ATOM 0 HA ARG A 1 -3.466 6.622 11.492 1.00 0.58 H new ATOM 0 HB2 ARG A 1 -2.069 4.068 11.160 1.00 0.79 H new ATOM 0 HB3 ARG A 1 -2.056 5.076 9.726 1.00 0.79 H new ATOM 0 HG2 ARG A 1 -1.515 6.581 12.229 1.00 2.09 H new ATOM 0 HG3 ARG A 1 -0.332 5.330 11.901 1.00 2.09 H new ATOM 0 HD2 ARG A 1 -0.967 6.901 9.487 1.00 1.09 H new ATOM 0 HD3 ARG A 1 -0.380 7.913 10.791 1.00 1.09 H new ATOM 0 HE ARG A 1 1.099 5.478 9.855 1.00 1.03 H new ATOM 0 HH11 ARG A 1 1.217 9.006 10.484 1.00 2.78 H new ATOM 0 HH12 ARG A 1 2.983 9.020 10.435 1.00 2.78 H new ATOM 0 HH21 ARG A 1 3.264 5.531 9.875 1.00 2.09 H new ATOM 0 HH22 ARG A 1 4.143 7.049 10.088 1.00 2.09 H new ATOM 25 N ILE A 2 -4.230 6.394 8.902 1.00 0.36 N ATOM 26 CA ILE A 2 -5.047 6.546 7.702 1.00 0.36 C ATOM 27 C ILE A 2 -4.159 6.224 6.499 1.00 0.44 C ATOM 28 O ILE A 2 -3.098 6.834 6.352 1.00 0.48 O ATOM 29 CB ILE A 2 -5.597 7.983 7.577 1.00 0.44 C ATOM 30 CG1 ILE A 2 -6.244 8.549 8.856 1.00 0.63 C ATOM 31 CG2 ILE A 2 -6.573 8.087 6.396 1.00 0.54 C ATOM 32 CD1 ILE A 2 -7.534 7.843 9.288 1.00 1.25 C ATOM 0 H ILE A 2 -3.362 6.928 8.862 1.00 0.36 H new ATOM 0 HA ILE A 2 -5.903 5.873 7.752 1.00 0.36 H new ATOM 0 HB ILE A 2 -4.720 8.605 7.399 1.00 0.44 H new ATOM 0 HG12 ILE A 2 -5.522 8.487 9.670 1.00 0.63 H new ATOM 0 HG13 ILE A 2 -6.459 9.606 8.701 1.00 0.63 H new ATOM 0 HG21 ILE A 2 -6.950 9.107 6.324 1.00 0.54 H new ATOM 0 HG22 ILE A 2 -6.056 7.825 5.473 1.00 0.54 H new ATOM 0 HG23 ILE A 2 -7.407 7.402 6.552 1.00 0.54 H new ATOM 0 HD11 ILE A 2 -7.917 8.309 10.196 1.00 1.25 H new ATOM 0 HD12 ILE A 2 -8.278 7.927 8.496 1.00 1.25 H new ATOM 0 HD13 ILE A 2 -7.326 6.790 9.480 1.00 1.25 H new ATOM 44 N CYS A 3 -4.587 5.301 5.639 1.00 0.60 N ATOM 45 CA CYS A 3 -3.850 4.926 4.439 1.00 0.67 C ATOM 46 C CYS A 3 -4.742 5.149 3.224 1.00 0.52 C ATOM 47 O CYS A 3 -5.971 5.112 3.318 1.00 0.57 O ATOM 48 CB CYS A 3 -3.374 3.468 4.497 1.00 0.79 C ATOM 49 SG CYS A 3 -2.055 3.104 5.684 1.00 1.40 S ATOM 0 H CYS A 3 -5.462 4.790 5.759 1.00 0.60 H new ATOM 0 HA CYS A 3 -2.959 5.549 4.366 1.00 0.67 H new ATOM 0 HB2 CYS A 3 -4.231 2.837 4.733 1.00 0.79 H new ATOM 0 HB3 CYS A 3 -3.030 3.180 3.504 1.00 0.79 H new ATOM 54 N TYR A 4 -4.108 5.401 2.083 1.00 0.51 N ATOM 55 CA TYR A 4 -4.789 5.490 0.808 1.00 0.60 C ATOM 56 C TYR A 4 -5.002 4.065 0.291 1.00 0.60 C ATOM 57 O TYR A 4 -4.208 3.173 0.594 1.00 0.55 O ATOM 58 CB TYR A 4 -3.966 6.373 -0.141 1.00 0.95 C ATOM 59 CG TYR A 4 -4.068 7.884 0.068 1.00 1.01 C ATOM 60 CD1 TYR A 4 -4.579 8.448 1.249 1.00 2.33 C ATOM 61 CD2 TYR A 4 -3.677 8.744 -0.970 1.00 1.65 C ATOM 62 CE1 TYR A 4 -4.823 9.832 1.313 1.00 2.49 C ATOM 63 CE2 TYR A 4 -3.800 10.138 -0.857 1.00 1.65 C ATOM 64 CZ TYR A 4 -4.380 10.684 0.292 1.00 1.33 C ATOM 65 OH TYR A 4 -4.573 12.025 0.412 1.00 1.58 O ATOM 0 H TYR A 4 -3.101 5.549 2.023 1.00 0.51 H new ATOM 0 HA TYR A 4 -5.768 5.961 0.893 1.00 0.60 H new ATOM 0 HB2 TYR A 4 -2.918 6.087 -0.050 1.00 0.95 H new ATOM 0 HB3 TYR A 4 -4.270 6.149 -1.164 1.00 0.95 H new ATOM 0 HD1 TYR A 4 -4.784 7.821 2.104 1.00 2.33 H new ATOM 0 HD2 TYR A 4 -3.271 8.323 -1.878 1.00 1.65 H new ATOM 0 HE1 TYR A 4 -5.357 10.242 2.157 1.00 2.49 H new ATOM 0 HE2 TYR A 4 -3.450 10.782 -1.650 1.00 1.65 H new ATOM 0 HH TYR A 4 -4.210 12.480 -0.377 1.00 1.58 H new ATOM 75 N ASN A 5 -6.089 3.817 -0.446 1.00 0.72 N ATOM 76 CA ASN A 5 -6.464 2.458 -0.849 1.00 0.75 C ATOM 77 C ASN A 5 -7.215 2.478 -2.187 1.00 0.74 C ATOM 78 O ASN A 5 -8.332 1.975 -2.289 1.00 1.18 O ATOM 79 CB ASN A 5 -7.249 1.758 0.274 1.00 0.79 C ATOM 80 CG ASN A 5 -8.660 2.307 0.478 1.00 0.84 C ATOM 81 OD1 ASN A 5 -8.881 3.515 0.462 1.00 1.95 O ATOM 82 ND2 ASN A 5 -9.634 1.420 0.668 1.00 1.72 N ATOM 0 H ASN A 5 -6.726 4.542 -0.776 1.00 0.72 H new ATOM 0 HA ASN A 5 -5.561 1.869 -1.010 1.00 0.75 H new ATOM 0 HB2 ASN A 5 -7.313 0.693 0.050 1.00 0.79 H new ATOM 0 HB3 ASN A 5 -6.694 1.855 1.207 1.00 0.79 H new ATOM 0 HD21 ASN A 5 -10.593 1.738 0.805 1.00 1.72 H new ATOM 0 HD22 ASN A 5 -9.421 0.423 0.676 1.00 1.72 H new ATOM 89 N HIS A 6 -6.609 3.094 -3.210 1.00 0.79 N ATOM 90 CA HIS A 6 -7.180 3.233 -4.554 1.00 0.76 C ATOM 91 C HIS A 6 -6.468 2.340 -5.560 1.00 0.74 C ATOM 92 O HIS A 6 -5.248 2.441 -5.734 1.00 1.10 O ATOM 93 CB HIS A 6 -7.184 4.677 -5.069 1.00 0.85 C ATOM 94 CG HIS A 6 -5.929 5.482 -4.813 1.00 0.86 C ATOM 95 ND1 HIS A 6 -5.104 6.078 -5.758 1.00 1.81 N ATOM 96 CD2 HIS A 6 -5.499 5.875 -3.580 1.00 1.07 C ATOM 97 CE1 HIS A 6 -4.147 6.765 -5.095 1.00 1.39 C ATOM 98 NE2 HIS A 6 -4.361 6.628 -3.774 1.00 0.87 N ATOM 0 H HIS A 6 -5.686 3.519 -3.123 1.00 0.79 H new ATOM 0 HA HIS A 6 -8.218 2.917 -4.456 1.00 0.76 H new ATOM 0 HB2 HIS A 6 -7.364 4.657 -6.144 1.00 0.85 H new ATOM 0 HB3 HIS A 6 -8.025 5.200 -4.614 1.00 0.85 H new ATOM 0 HD1 HIS A 6 -5.203 6.010 -6.771 1.00 1.81 H new ATOM 0 HD2 HIS A 6 -5.962 5.641 -2.633 1.00 1.07 H new ATOM 0 HE1 HIS A 6 -3.346 7.329 -5.549 1.00 1.39 H new ATOM 107 N GLN A 7 -7.277 1.526 -6.235 1.00 0.57 N ATOM 108 CA GLN A 7 -6.901 0.529 -7.219 1.00 0.62 C ATOM 109 C GLN A 7 -6.864 1.137 -8.623 1.00 0.90 C ATOM 110 O GLN A 7 -7.397 2.227 -8.854 1.00 1.38 O ATOM 111 CB GLN A 7 -7.876 -0.660 -7.148 1.00 1.01 C ATOM 112 CG GLN A 7 -9.363 -0.302 -7.321 1.00 2.51 C ATOM 113 CD GLN A 7 -10.045 0.028 -5.996 1.00 3.82 C ATOM 114 OE1 GLN A 7 -9.952 1.150 -5.514 1.00 5.29 O ATOM 115 NE2 GLN A 7 -10.726 -0.941 -5.393 1.00 4.14 N ATOM 0 H GLN A 7 -8.287 1.553 -6.093 1.00 0.57 H new ATOM 0 HA GLN A 7 -5.897 0.168 -6.996 1.00 0.62 H new ATOM 0 HB2 GLN A 7 -7.601 -1.381 -7.918 1.00 1.01 H new ATOM 0 HB3 GLN A 7 -7.748 -1.157 -6.186 1.00 1.01 H new ATOM 0 HG2 GLN A 7 -9.452 0.551 -7.993 1.00 2.51 H new ATOM 0 HG3 GLN A 7 -9.881 -1.136 -7.794 1.00 2.51 H new ATOM 0 HE21 GLN A 7 -10.785 -1.865 -5.820 1.00 4.14 H new ATOM 0 HE22 GLN A 7 -11.190 -0.760 -4.503 1.00 4.14 H new ATOM 197 N THR A 13 -8.837 7.176 -2.925 1.00 1.19 N ATOM 198 CA THR A 13 -9.669 6.770 -1.802 1.00 0.96 C ATOM 199 C THR A 13 -8.784 6.644 -0.560 1.00 0.78 C ATOM 200 O THR A 13 -7.581 6.385 -0.684 1.00 1.01 O ATOM 201 CB THR A 13 -10.264 5.386 -2.100 1.00 1.36 C ATOM 202 OG1 THR A 13 -9.216 4.553 -2.550 1.00 1.73 O ATOM 203 CG2 THR A 13 -11.346 5.439 -3.179 1.00 1.58 C ATOM 0 HA THR A 13 -10.461 7.502 -1.642 1.00 0.96 H new ATOM 0 HB THR A 13 -10.727 5.006 -1.189 1.00 1.36 H new ATOM 0 HG1 THR A 13 -9.406 3.624 -2.301 1.00 1.73 H new ATOM 0 HG21 THR A 13 -11.735 4.436 -3.354 1.00 1.58 H new ATOM 0 HG22 THR A 13 -12.156 6.090 -2.850 1.00 1.58 H new ATOM 0 HG23 THR A 13 -10.919 5.829 -4.103 1.00 1.58 H new ATOM 211 N THR A 14 -9.393 6.790 0.620 1.00 0.58 N ATOM 212 CA THR A 14 -8.762 6.594 1.915 1.00 0.52 C ATOM 213 C THR A 14 -9.545 5.573 2.722 1.00 0.53 C ATOM 214 O THR A 14 -10.770 5.543 2.616 1.00 0.67 O ATOM 215 CB THR A 14 -8.799 7.909 2.701 1.00 0.67 C ATOM 216 OG1 THR A 14 -10.128 8.386 2.804 1.00 0.89 O ATOM 217 CG2 THR A 14 -7.970 8.989 2.019 1.00 0.86 C ATOM 0 H THR A 14 -10.374 7.058 0.695 1.00 0.58 H new ATOM 0 HA THR A 14 -7.738 6.257 1.754 1.00 0.52 H new ATOM 0 HB THR A 14 -8.387 7.700 3.688 1.00 0.67 H new ATOM 0 HG1 THR A 14 -10.136 9.225 3.310 1.00 0.89 H new ATOM 0 HG21 THR A 14 -8.018 9.908 2.603 1.00 0.86 H new ATOM 0 HG22 THR A 14 -6.933 8.660 1.945 1.00 0.86 H new ATOM 0 HG23 THR A 14 -8.364 9.173 1.020 1.00 0.86 H new ATOM 225 N LYS A 15 -8.872 4.866 3.630 1.00 0.49 N ATOM 226 CA LYS A 15 -9.508 4.227 4.765 1.00 0.47 C ATOM 227 C LYS A 15 -8.554 4.279 5.957 1.00 0.42 C ATOM 228 O LYS A 15 -7.382 4.634 5.813 1.00 0.43 O ATOM 229 CB LYS A 15 -9.905 2.785 4.426 1.00 0.58 C ATOM 230 CG LYS A 15 -11.247 2.711 3.676 1.00 1.67 C ATOM 231 CD LYS A 15 -12.147 1.573 4.181 1.00 2.30 C ATOM 232 CE LYS A 15 -11.500 0.183 4.057 1.00 2.78 C ATOM 233 NZ LYS A 15 -12.343 -0.864 4.676 1.00 3.64 N ATOM 0 H LYS A 15 -7.863 4.724 3.592 1.00 0.49 H new ATOM 0 HA LYS A 15 -10.425 4.758 5.020 1.00 0.47 H new ATOM 0 HB2 LYS A 15 -9.125 2.329 3.816 1.00 0.58 H new ATOM 0 HB3 LYS A 15 -9.972 2.203 5.345 1.00 0.58 H new ATOM 0 HG2 LYS A 15 -11.772 3.660 3.785 1.00 1.67 H new ATOM 0 HG3 LYS A 15 -11.057 2.573 2.612 1.00 1.67 H new ATOM 0 HD2 LYS A 15 -12.400 1.756 5.225 1.00 2.30 H new ATOM 0 HD3 LYS A 15 -13.081 1.582 3.620 1.00 2.30 H new ATOM 0 HE2 LYS A 15 -11.339 -0.052 3.005 1.00 2.78 H new ATOM 0 HE3 LYS A 15 -10.520 0.192 4.535 1.00 2.78 H new ATOM 0 HZ1 LYS A 15 -11.878 -1.789 4.575 1.00 3.64 H new ATOM 0 HZ2 LYS A 15 -12.475 -0.651 5.685 1.00 3.64 H new ATOM 0 HZ3 LYS A 15 -13.269 -0.889 4.203 1.00 3.64 H new ATOM 247 N SER A 16 -9.072 3.942 7.143 1.00 0.43 N ATOM 248 CA SER A 16 -8.232 3.794 8.315 1.00 0.38 C ATOM 249 C SER A 16 -7.306 2.586 8.134 1.00 0.46 C ATOM 250 O SER A 16 -7.563 1.719 7.300 1.00 0.79 O ATOM 251 CB SER A 16 -9.070 3.686 9.593 1.00 0.66 C ATOM 252 OG SER A 16 -8.250 3.928 10.723 1.00 0.67 O ATOM 0 H SER A 16 -10.064 3.770 7.307 1.00 0.43 H new ATOM 0 HA SER A 16 -7.616 4.686 8.424 1.00 0.38 H new ATOM 0 HB2 SER A 16 -9.888 4.405 9.565 1.00 0.66 H new ATOM 0 HB3 SER A 16 -9.519 2.695 9.663 1.00 0.66 H new ATOM 0 HG SER A 16 -7.429 4.382 10.440 1.00 0.67 H new ATOM 258 N CYS A 17 -6.231 2.559 8.917 1.00 0.42 N ATOM 259 CA CYS A 17 -5.230 1.510 8.940 1.00 0.77 C ATOM 260 C CYS A 17 -4.765 1.365 10.382 1.00 0.57 C ATOM 261 O CYS A 17 -4.386 2.361 11.003 1.00 0.54 O ATOM 262 CB CYS A 17 -4.063 1.913 8.054 1.00 1.23 C ATOM 263 SG CYS A 17 -2.597 0.858 8.193 1.00 2.40 S ATOM 0 H CYS A 17 -6.030 3.306 9.582 1.00 0.42 H new ATOM 0 HA CYS A 17 -5.634 0.567 8.572 1.00 0.77 H new ATOM 0 HB2 CYS A 17 -4.396 1.911 7.016 1.00 1.23 H new ATOM 0 HB3 CYS A 17 -3.779 2.937 8.296 1.00 1.23 H new ATOM 268 N GLU A 20 -4.842 0.155 10.927 1.00 0.67 N ATOM 269 CA GLU A 20 -4.387 -0.151 12.265 1.00 0.74 C ATOM 270 C GLU A 20 -2.864 0.005 12.342 1.00 0.58 C ATOM 271 O GLU A 20 -2.358 0.646 13.262 1.00 0.67 O ATOM 272 CB GLU A 20 -4.905 -1.531 12.711 1.00 1.06 C ATOM 273 CG GLU A 20 -4.796 -2.694 11.709 1.00 1.32 C ATOM 274 CD GLU A 20 -5.938 -2.724 10.699 1.00 2.83 C ATOM 275 OE1 GLU A 20 -5.788 -2.025 9.673 1.00 4.13 O ATOM 276 OE2 GLU A 20 -6.951 -3.395 10.988 1.00 3.38 O ATOM 0 H GLU A 20 -5.231 -0.650 10.436 1.00 0.67 H new ATOM 0 HA GLU A 20 -4.805 0.559 12.979 1.00 0.74 H new ATOM 0 HB2 GLU A 20 -4.366 -1.815 13.615 1.00 1.06 H new ATOM 0 HB3 GLU A 20 -5.954 -1.423 12.986 1.00 1.06 H new ATOM 0 HG2 GLU A 20 -3.849 -2.618 11.175 1.00 1.32 H new ATOM 0 HG3 GLU A 20 -4.778 -3.636 12.256 1.00 1.32 H new ATOM 283 N GLU A 21 -2.141 -0.534 11.357 1.00 0.48 N ATOM 284 CA GLU A 21 -0.694 -0.409 11.292 1.00 0.37 C ATOM 285 C GLU A 21 -0.258 1.049 11.152 1.00 0.38 C ATOM 286 O GLU A 21 -1.004 1.913 10.693 1.00 0.45 O ATOM 287 CB GLU A 21 -0.122 -1.224 10.124 1.00 0.40 C ATOM 288 CG GLU A 21 -0.441 -2.719 10.224 1.00 0.72 C ATOM 289 CD GLU A 21 0.130 -3.346 11.492 1.00 2.33 C ATOM 290 OE1 GLU A 21 1.222 -2.891 11.898 1.00 3.43 O ATOM 291 OE2 GLU A 21 -0.530 -4.262 12.024 1.00 3.41 O ATOM 0 H GLU A 21 -2.546 -1.067 10.587 1.00 0.48 H new ATOM 0 HA GLU A 21 -0.302 -0.801 12.231 1.00 0.37 H new ATOM 0 HB2 GLU A 21 -0.521 -0.835 9.187 1.00 0.40 H new ATOM 0 HB3 GLU A 21 0.959 -1.090 10.090 1.00 0.40 H new ATOM 0 HG2 GLU A 21 -1.522 -2.860 10.206 1.00 0.72 H new ATOM 0 HG3 GLU A 21 -0.037 -3.234 9.352 1.00 0.72 H new ATOM 298 N ASN A 22 0.994 1.317 11.525 1.00 0.43 N ATOM 299 CA ASN A 22 1.581 2.643 11.402 1.00 0.53 C ATOM 300 C ASN A 22 2.056 2.927 9.970 1.00 0.48 C ATOM 301 O ASN A 22 2.241 4.094 9.611 1.00 0.57 O ATOM 302 CB ASN A 22 2.718 2.803 12.416 1.00 0.76 C ATOM 303 CG ASN A 22 3.245 4.235 12.425 1.00 1.93 C ATOM 304 OD1 ASN A 22 2.477 5.183 12.538 1.00 3.47 O ATOM 305 ND2 ASN A 22 4.555 4.420 12.282 1.00 2.01 N ATOM 0 H ASN A 22 1.625 0.619 11.920 1.00 0.43 H new ATOM 0 HA ASN A 22 0.811 3.382 11.623 1.00 0.53 H new ATOM 0 HB2 ASN A 22 2.363 2.536 13.411 1.00 0.76 H new ATOM 0 HB3 ASN A 22 3.528 2.115 12.172 1.00 0.76 H new ATOM 0 HD21 ASN A 22 4.938 5.365 12.265 1.00 2.01 H new ATOM 0 HD22 ASN A 22 5.176 3.616 12.190 1.00 2.01 H new ATOM 312 N SER A 23 2.282 1.885 9.167 1.00 0.44 N ATOM 313 CA SER A 23 2.774 1.965 7.799 1.00 0.49 C ATOM 314 C SER A 23 1.636 1.828 6.786 1.00 0.42 C ATOM 315 O SER A 23 0.522 1.415 7.116 1.00 0.40 O ATOM 316 CB SER A 23 3.828 0.868 7.587 1.00 0.57 C ATOM 317 OG SER A 23 3.497 -0.291 8.334 1.00 1.01 O ATOM 0 H SER A 23 2.119 0.925 9.469 1.00 0.44 H new ATOM 0 HA SER A 23 3.225 2.944 7.640 1.00 0.49 H new ATOM 0 HB2 SER A 23 3.894 0.619 6.528 1.00 0.57 H new ATOM 0 HB3 SER A 23 4.809 1.235 7.889 1.00 0.57 H new ATOM 0 HG SER A 23 4.177 -0.981 8.186 1.00 1.01 H new ATOM 323 N CYS A 24 1.955 2.155 5.532 1.00 0.42 N ATOM 324 CA CYS A 24 1.111 1.932 4.373 1.00 0.42 C ATOM 325 C CYS A 24 2.007 1.392 3.259 1.00 0.38 C ATOM 326 O CYS A 24 3.231 1.523 3.342 1.00 0.41 O ATOM 327 CB CYS A 24 0.449 3.236 3.912 1.00 0.53 C ATOM 328 SG CYS A 24 -0.431 4.267 5.112 1.00 0.88 S ATOM 0 H CYS A 24 2.843 2.598 5.295 1.00 0.42 H new ATOM 0 HA CYS A 24 0.316 1.229 4.622 1.00 0.42 H new ATOM 0 HB2 CYS A 24 1.225 3.853 3.459 1.00 0.53 H new ATOM 0 HB3 CYS A 24 -0.257 2.981 3.122 1.00 0.53 H new ATOM 333 N TYR A 25 1.414 0.830 2.203 1.00 0.46 N ATOM 334 CA TYR A 25 2.146 0.277 1.075 1.00 0.46 C ATOM 335 C TYR A 25 1.340 0.357 -0.220 1.00 0.30 C ATOM 336 O TYR A 25 0.144 0.666 -0.220 1.00 0.32 O ATOM 337 CB TYR A 25 2.559 -1.176 1.370 1.00 0.60 C ATOM 338 CG TYR A 25 1.490 -2.216 1.088 1.00 0.60 C ATOM 339 CD1 TYR A 25 0.480 -2.456 2.033 1.00 1.77 C ATOM 340 CD2 TYR A 25 1.509 -2.960 -0.106 1.00 1.79 C ATOM 341 CE1 TYR A 25 -0.502 -3.434 1.790 1.00 1.81 C ATOM 342 CE2 TYR A 25 0.522 -3.925 -0.354 1.00 1.86 C ATOM 343 CZ TYR A 25 -0.487 -4.159 0.590 1.00 0.86 C ATOM 344 OH TYR A 25 -1.425 -5.116 0.341 1.00 1.09 O ATOM 0 H TYR A 25 0.401 0.748 2.112 1.00 0.46 H new ATOM 0 HA TYR A 25 3.044 0.879 0.934 1.00 0.46 H new ATOM 0 HB2 TYR A 25 3.442 -1.414 0.777 1.00 0.60 H new ATOM 0 HB3 TYR A 25 2.849 -1.250 2.418 1.00 0.60 H new ATOM 0 HD1 TYR A 25 0.457 -1.887 2.951 1.00 1.77 H new ATOM 0 HD2 TYR A 25 2.287 -2.787 -0.835 1.00 1.79 H new ATOM 0 HE1 TYR A 25 -1.267 -3.626 2.528 1.00 1.81 H new ATOM 0 HE2 TYR A 25 0.540 -4.489 -1.275 1.00 1.86 H new ATOM 0 HH TYR A 25 -1.260 -5.514 -0.539 1.00 1.09 H new ATOM 354 N LYS A 26 2.007 0.033 -1.329 1.00 0.31 N ATOM 355 CA LYS A 26 1.385 -0.191 -2.619 1.00 0.54 C ATOM 356 C LYS A 26 2.070 -1.376 -3.289 1.00 0.45 C ATOM 357 O LYS A 26 3.301 -1.411 -3.313 1.00 0.35 O ATOM 358 CB LYS A 26 1.512 1.081 -3.466 1.00 0.90 C ATOM 359 CG LYS A 26 0.702 0.974 -4.766 1.00 1.47 C ATOM 360 CD LYS A 26 0.703 2.291 -5.556 1.00 1.75 C ATOM 361 CE LYS A 26 1.808 2.378 -6.616 1.00 1.40 C ATOM 362 NZ LYS A 26 3.160 2.416 -6.026 1.00 2.67 N ATOM 0 H LYS A 26 3.020 -0.082 -1.347 1.00 0.31 H new ATOM 0 HA LYS A 26 0.325 -0.419 -2.506 1.00 0.54 H new ATOM 0 HB2 LYS A 26 1.166 1.939 -2.890 1.00 0.90 H new ATOM 0 HB3 LYS A 26 2.561 1.258 -3.703 1.00 0.90 H new ATOM 0 HG2 LYS A 26 1.116 0.179 -5.386 1.00 1.47 H new ATOM 0 HG3 LYS A 26 -0.325 0.693 -4.531 1.00 1.47 H new ATOM 0 HD2 LYS A 26 -0.265 2.412 -6.043 1.00 1.75 H new ATOM 0 HD3 LYS A 26 0.815 3.121 -4.859 1.00 1.75 H new ATOM 0 HE2 LYS A 26 1.732 1.521 -7.286 1.00 1.40 H new ATOM 0 HE3 LYS A 26 1.655 3.271 -7.222 1.00 1.40 H new ATOM 0 HZ1 LYS A 26 3.769 3.041 -6.593 1.00 2.67 H new ATOM 0 HZ2 LYS A 26 3.104 2.777 -5.052 1.00 2.67 H new ATOM 0 HZ3 LYS A 26 3.562 1.457 -6.016 1.00 2.67 H new ATOM 376 N LYS A 27 1.283 -2.305 -3.845 1.00 0.71 N ATOM 377 CA LYS A 27 1.751 -3.379 -4.709 1.00 0.60 C ATOM 378 C LYS A 27 1.241 -3.089 -6.125 1.00 0.60 C ATOM 379 O LYS A 27 0.145 -2.548 -6.283 1.00 0.76 O ATOM 380 CB LYS A 27 1.304 -4.751 -4.176 1.00 0.91 C ATOM 381 CG LYS A 27 -0.221 -4.917 -4.106 1.00 1.63 C ATOM 382 CD LYS A 27 -0.661 -6.310 -3.619 1.00 1.87 C ATOM 383 CE LYS A 27 -1.877 -6.810 -4.426 1.00 2.77 C ATOM 384 NZ LYS A 27 -2.551 -7.972 -3.813 1.00 3.66 N ATOM 0 H LYS A 27 0.274 -2.325 -3.697 1.00 0.71 H new ATOM 0 HA LYS A 27 2.840 -3.419 -4.728 1.00 0.60 H new ATOM 0 HB2 LYS A 27 1.717 -5.532 -4.815 1.00 0.91 H new ATOM 0 HB3 LYS A 27 1.723 -4.899 -3.181 1.00 0.91 H new ATOM 0 HG2 LYS A 27 -0.631 -4.160 -3.438 1.00 1.63 H new ATOM 0 HG3 LYS A 27 -0.645 -4.734 -5.093 1.00 1.63 H new ATOM 0 HD2 LYS A 27 0.165 -7.014 -3.722 1.00 1.87 H new ATOM 0 HD3 LYS A 27 -0.914 -6.267 -2.560 1.00 1.87 H new ATOM 0 HE2 LYS A 27 -2.595 -5.996 -4.529 1.00 2.77 H new ATOM 0 HE3 LYS A 27 -1.551 -7.077 -5.431 1.00 2.77 H new ATOM 0 HZ1 LYS A 27 -3.358 -8.257 -4.404 1.00 3.66 H new ATOM 0 HZ2 LYS A 27 -1.880 -8.763 -3.738 1.00 3.66 H new ATOM 0 HZ3 LYS A 27 -2.891 -7.715 -2.864 1.00 3.66 H new ATOM 398 N TYR A 28 2.047 -3.363 -7.153 1.00 0.49 N ATOM 399 CA TYR A 28 1.757 -2.935 -8.505 1.00 0.49 C ATOM 400 C TYR A 28 2.427 -3.867 -9.511 1.00 0.43 C ATOM 401 O TYR A 28 3.574 -4.253 -9.307 1.00 0.49 O ATOM 402 CB TYR A 28 2.221 -1.487 -8.679 1.00 0.61 C ATOM 403 CG TYR A 28 3.583 -1.123 -8.104 1.00 0.66 C ATOM 404 CD1 TYR A 28 3.710 -0.818 -6.735 1.00 2.34 C ATOM 405 CD2 TYR A 28 4.696 -0.961 -8.953 1.00 1.59 C ATOM 406 CE1 TYR A 28 4.923 -0.332 -6.222 1.00 2.45 C ATOM 407 CE2 TYR A 28 5.914 -0.483 -8.435 1.00 1.59 C ATOM 408 CZ TYR A 28 6.031 -0.181 -7.068 1.00 0.98 C ATOM 409 OH TYR A 28 7.183 0.346 -6.567 1.00 1.31 O ATOM 0 H TYR A 28 2.917 -3.888 -7.062 1.00 0.49 H new ATOM 0 HA TYR A 28 0.684 -2.980 -8.689 1.00 0.49 H new ATOM 0 HB2 TYR A 28 2.232 -1.261 -9.745 1.00 0.61 H new ATOM 0 HB3 TYR A 28 1.476 -0.835 -8.223 1.00 0.61 H new ATOM 0 HD1 TYR A 28 2.867 -0.959 -6.074 1.00 2.34 H new ATOM 0 HD2 TYR A 28 4.614 -1.204 -10.002 1.00 1.59 H new ATOM 0 HE1 TYR A 28 5.003 -0.075 -5.176 1.00 2.45 H new ATOM 0 HE2 TYR A 28 6.762 -0.348 -9.091 1.00 1.59 H new ATOM 0 HH TYR A 28 7.435 -0.135 -5.751 1.00 1.31 H new ATOM 419 N TRP A 29 1.722 -4.241 -10.581 1.00 0.48 N ATOM 420 CA TRP A 29 2.217 -5.193 -11.568 1.00 0.55 C ATOM 421 C TRP A 29 1.647 -4.887 -12.950 1.00 0.60 C ATOM 422 O TRP A 29 0.592 -4.271 -13.058 1.00 0.72 O ATOM 423 CB TRP A 29 1.882 -6.623 -11.136 1.00 0.63 C ATOM 424 CG TRP A 29 0.432 -6.988 -11.004 1.00 0.68 C ATOM 425 CD1 TRP A 29 -0.255 -7.750 -11.884 1.00 0.89 C ATOM 426 CD2 TRP A 29 -0.520 -6.654 -9.943 1.00 0.64 C ATOM 427 NE1 TRP A 29 -1.547 -7.928 -11.440 1.00 0.98 N ATOM 428 CE2 TRP A 29 -1.768 -7.277 -10.246 1.00 0.82 C ATOM 429 CE3 TRP A 29 -0.462 -5.902 -8.750 1.00 0.60 C ATOM 430 CZ2 TRP A 29 -2.889 -7.163 -9.410 1.00 0.89 C ATOM 431 CZ3 TRP A 29 -1.608 -5.701 -7.958 1.00 0.71 C ATOM 432 CH2 TRP A 29 -2.813 -6.352 -8.269 1.00 0.81 C ATOM 0 H TRP A 29 0.787 -3.888 -10.785 1.00 0.48 H new ATOM 0 HA TRP A 29 3.301 -5.099 -11.630 1.00 0.55 H new ATOM 0 HB2 TRP A 29 2.336 -7.306 -11.854 1.00 0.63 H new ATOM 0 HB3 TRP A 29 2.363 -6.805 -10.175 1.00 0.63 H new ATOM 0 HD1 TRP A 29 0.149 -8.158 -12.799 1.00 0.89 H new ATOM 0 HE1 TRP A 29 -2.253 -8.474 -11.934 1.00 0.98 H new ATOM 0 HE3 TRP A 29 0.479 -5.473 -8.439 1.00 0.60 H new ATOM 0 HZ2 TRP A 29 -3.800 -7.694 -9.643 1.00 0.89 H new ATOM 0 HZ3 TRP A 29 -1.560 -5.041 -7.104 1.00 0.71 H new ATOM 0 HH2 TRP A 29 -3.677 -6.228 -7.632 1.00 0.81 H new ATOM 443 N ARG A 30 2.351 -5.302 -14.006 1.00 0.66 N ATOM 444 CA ARG A 30 1.902 -5.114 -15.375 1.00 0.75 C ATOM 445 C ARG A 30 0.721 -6.024 -15.701 1.00 0.94 C ATOM 446 O ARG A 30 0.555 -7.089 -15.108 1.00 1.27 O ATOM 447 CB ARG A 30 3.051 -5.395 -16.350 1.00 1.12 C ATOM 448 CG ARG A 30 3.945 -4.164 -16.550 1.00 1.41 C ATOM 449 CD ARG A 30 3.749 -3.602 -17.965 1.00 2.56 C ATOM 450 NE ARG A 30 4.451 -2.321 -18.138 1.00 3.54 N ATOM 451 CZ ARG A 30 3.898 -1.098 -18.066 1.00 5.20 C ATOM 452 NH1 ARG A 30 2.604 -0.944 -17.770 1.00 6.19 N ATOM 453 NH2 ARG A 30 4.649 -0.016 -18.304 1.00 6.44 N ATOM 0 H ARG A 30 3.250 -5.778 -13.929 1.00 0.66 H new ATOM 0 HA ARG A 30 1.578 -4.079 -15.480 1.00 0.75 H new ATOM 0 HB2 ARG A 30 3.652 -6.223 -15.974 1.00 1.12 H new ATOM 0 HB3 ARG A 30 2.643 -5.708 -17.311 1.00 1.12 H new ATOM 0 HG2 ARG A 30 3.701 -3.402 -15.809 1.00 1.41 H new ATOM 0 HG3 ARG A 30 4.990 -4.434 -16.398 1.00 1.41 H new ATOM 0 HD2 ARG A 30 4.116 -4.321 -18.697 1.00 2.56 H new ATOM 0 HD3 ARG A 30 2.685 -3.464 -18.159 1.00 2.56 H new ATOM 0 HE ARG A 30 5.452 -2.365 -18.331 1.00 3.54 H new ATOM 0 HH11 ARG A 30 2.020 -1.762 -17.595 1.00 6.19 H new ATOM 0 HH12 ARG A 30 2.200 -0.009 -17.719 1.00 6.19 H new ATOM 0 HH21 ARG A 30 5.636 -0.122 -18.539 1.00 6.44 H new ATOM 0 HH22 ARG A 30 4.234 0.914 -18.251 1.00 6.44 H new ATOM 528 N THR A 35 -0.853 -1.211 -16.110 1.00 1.01 N ATOM 529 CA THR A 35 -0.252 -1.582 -14.845 1.00 0.76 C ATOM 530 C THR A 35 -1.379 -1.556 -13.813 1.00 0.70 C ATOM 531 O THR A 35 -2.050 -0.534 -13.659 1.00 0.89 O ATOM 532 CB THR A 35 0.951 -0.656 -14.554 1.00 0.95 C ATOM 533 OG1 THR A 35 2.159 -1.355 -14.793 1.00 1.62 O ATOM 534 CG2 THR A 35 0.985 -0.055 -13.148 1.00 1.35 C ATOM 0 HA THR A 35 0.178 -2.584 -14.834 1.00 0.76 H new ATOM 0 HB THR A 35 0.834 0.189 -15.233 1.00 0.95 H new ATOM 0 HG1 THR A 35 2.920 -0.765 -14.609 1.00 1.62 H new ATOM 0 HG21 THR A 35 1.866 0.578 -13.044 1.00 1.35 H new ATOM 0 HG22 THR A 35 0.088 0.542 -12.986 1.00 1.35 H new ATOM 0 HG23 THR A 35 1.025 -0.857 -12.411 1.00 1.35 H new ATOM 542 N ILE A 36 -1.629 -2.695 -13.168 1.00 0.60 N ATOM 543 CA ILE A 36 -2.628 -2.831 -12.129 1.00 0.64 C ATOM 544 C ILE A 36 -1.996 -2.349 -10.826 1.00 0.64 C ATOM 545 O ILE A 36 -0.867 -2.734 -10.511 1.00 0.62 O ATOM 546 CB ILE A 36 -3.138 -4.282 -12.050 1.00 0.71 C ATOM 547 CG1 ILE A 36 -3.820 -4.656 -13.382 1.00 1.07 C ATOM 548 CG2 ILE A 36 -4.134 -4.439 -10.889 1.00 1.00 C ATOM 549 CD1 ILE A 36 -4.266 -6.120 -13.461 1.00 2.19 C ATOM 0 H ILE A 36 -1.128 -3.562 -13.363 1.00 0.60 H new ATOM 0 HA ILE A 36 -3.508 -2.225 -12.342 1.00 0.64 H new ATOM 0 HB ILE A 36 -2.293 -4.947 -11.872 1.00 0.71 H new ATOM 0 HG12 ILE A 36 -4.688 -4.013 -13.527 1.00 1.07 H new ATOM 0 HG13 ILE A 36 -3.131 -4.451 -14.202 1.00 1.07 H new ATOM 0 HG21 ILE A 36 -4.485 -5.470 -10.847 1.00 1.00 H new ATOM 0 HG22 ILE A 36 -3.642 -4.185 -9.950 1.00 1.00 H new ATOM 0 HG23 ILE A 36 -4.983 -3.773 -11.045 1.00 1.00 H new ATOM 0 HD11 ILE A 36 -4.736 -6.305 -14.427 1.00 2.19 H new ATOM 0 HD12 ILE A 36 -3.399 -6.771 -13.349 1.00 2.19 H new ATOM 0 HD13 ILE A 36 -4.980 -6.326 -12.664 1.00 2.19 H new ATOM 561 N ILE A 37 -2.705 -1.481 -10.100 1.00 0.74 N ATOM 562 CA ILE A 37 -2.319 -0.951 -8.806 1.00 0.79 C ATOM 563 C ILE A 37 -3.214 -1.611 -7.763 1.00 0.88 C ATOM 564 O ILE A 37 -4.424 -1.679 -7.980 1.00 1.16 O ATOM 565 CB ILE A 37 -2.568 0.573 -8.815 1.00 1.04 C ATOM 566 CG1 ILE A 37 -1.392 1.385 -9.382 1.00 1.15 C ATOM 567 CG2 ILE A 37 -2.866 1.157 -7.433 1.00 1.63 C ATOM 568 CD1 ILE A 37 -1.289 1.309 -10.903 1.00 1.45 C ATOM 0 H ILE A 37 -3.603 -1.117 -10.420 1.00 0.74 H new ATOM 0 HA ILE A 37 -1.270 -1.146 -8.585 1.00 0.79 H new ATOM 0 HB ILE A 37 -3.441 0.665 -9.461 1.00 1.04 H new ATOM 0 HG12 ILE A 37 -1.501 2.428 -9.083 1.00 1.15 H new ATOM 0 HG13 ILE A 37 -0.463 1.023 -8.942 1.00 1.15 H new ATOM 0 HG21 ILE A 37 -3.030 2.231 -7.520 1.00 1.63 H new ATOM 0 HG22 ILE A 37 -3.759 0.686 -7.024 1.00 1.63 H new ATOM 0 HG23 ILE A 37 -2.021 0.971 -6.770 1.00 1.63 H new ATOM 0 HD11 ILE A 37 -0.439 1.903 -11.240 1.00 1.45 H new ATOM 0 HD12 ILE A 37 -1.150 0.271 -11.207 1.00 1.45 H new ATOM 0 HD13 ILE A 37 -2.204 1.698 -11.350 1.00 1.45 H new ATOM 580 N GLU A 38 -2.646 -1.955 -6.600 1.00 0.70 N ATOM 581 CA GLU A 38 -3.395 -2.111 -5.361 1.00 0.62 C ATOM 582 C GLU A 38 -2.653 -1.330 -4.270 1.00 0.46 C ATOM 583 O GLU A 38 -1.457 -1.548 -4.061 1.00 0.97 O ATOM 584 CB GLU A 38 -3.481 -3.595 -4.993 1.00 0.87 C ATOM 585 CG GLU A 38 -4.757 -3.947 -4.222 1.00 1.13 C ATOM 586 CD GLU A 38 -5.874 -4.319 -5.185 1.00 2.71 C ATOM 587 OE1 GLU A 38 -5.780 -5.452 -5.707 1.00 3.46 O ATOM 588 OE2 GLU A 38 -6.768 -3.470 -5.380 1.00 4.24 O ATOM 0 H GLU A 38 -1.647 -2.133 -6.499 1.00 0.70 H new ATOM 0 HA GLU A 38 -4.411 -1.731 -5.470 1.00 0.62 H new ATOM 0 HB2 GLU A 38 -3.437 -4.193 -5.903 1.00 0.87 H new ATOM 0 HB3 GLU A 38 -2.613 -3.865 -4.391 1.00 0.87 H new ATOM 0 HG2 GLU A 38 -4.562 -4.777 -3.543 1.00 1.13 H new ATOM 0 HG3 GLU A 38 -5.064 -3.100 -3.609 1.00 1.13 H new ATOM 595 N ARG A 39 -3.340 -0.417 -3.584 1.00 0.72 N ATOM 596 CA ARG A 39 -2.801 0.310 -2.441 1.00 0.73 C ATOM 597 C ARG A 39 -3.377 -0.294 -1.169 1.00 0.77 C ATOM 598 O ARG A 39 -4.559 -0.631 -1.145 1.00 1.06 O ATOM 599 CB ARG A 39 -3.159 1.789 -2.560 1.00 0.84 C ATOM 600 CG ARG A 39 -2.313 2.438 -3.639 1.00 1.29 C ATOM 601 CD ARG A 39 -2.785 3.870 -3.836 1.00 1.21 C ATOM 602 NE ARG A 39 -1.800 4.605 -4.628 1.00 1.40 N ATOM 603 CZ ARG A 39 -1.762 4.716 -5.964 1.00 1.60 C ATOM 604 NH1 ARG A 39 -2.768 4.241 -6.702 1.00 1.96 N ATOM 605 NH2 ARG A 39 -0.717 5.300 -6.549 1.00 2.23 N ATOM 0 H ARG A 39 -4.300 -0.160 -3.812 1.00 0.72 H new ATOM 0 HA ARG A 39 -1.714 0.229 -2.412 1.00 0.73 H new ATOM 0 HB2 ARG A 39 -4.217 1.898 -2.800 1.00 0.84 H new ATOM 0 HB3 ARG A 39 -2.995 2.290 -1.606 1.00 0.84 H new ATOM 0 HG2 ARG A 39 -1.261 2.423 -3.354 1.00 1.29 H new ATOM 0 HG3 ARG A 39 -2.398 1.881 -4.572 1.00 1.29 H new ATOM 0 HD2 ARG A 39 -3.752 3.879 -4.339 1.00 1.21 H new ATOM 0 HD3 ARG A 39 -2.924 4.354 -2.869 1.00 1.21 H new ATOM 0 HE ARG A 39 -1.064 5.084 -4.110 1.00 1.40 H new ATOM 0 HH11 ARG A 39 -3.565 3.794 -6.250 1.00 1.96 H new ATOM 0 HH12 ARG A 39 -2.739 4.325 -7.718 1.00 1.96 H new ATOM 0 HH21 ARG A 39 0.050 5.660 -5.981 1.00 2.23 H new ATOM 0 HH22 ARG A 39 -0.684 5.387 -7.565 1.00 2.23 H new ATOM 619 N GLY A 40 -2.556 -0.439 -0.124 1.00 0.55 N ATOM 620 CA GLY A 40 -3.010 -1.065 1.102 1.00 0.53 C ATOM 621 C GLY A 40 -2.145 -0.671 2.292 1.00 0.50 C ATOM 622 O GLY A 40 -1.291 0.205 2.190 1.00 0.43 O ATOM 0 H GLY A 40 -1.584 -0.131 -0.111 1.00 0.55 H new ATOM 0 HA2 GLY A 40 -4.044 -0.780 1.294 1.00 0.53 H new ATOM 0 HA3 GLY A 40 -2.995 -2.149 0.984 1.00 0.53 H new ATOM 626 N CYS A 41 -2.451 -1.259 3.447 1.00 0.60 N ATOM 627 CA CYS A 41 -2.015 -0.794 4.755 1.00 0.46 C ATOM 628 C CYS A 41 -0.933 -1.692 5.326 1.00 0.44 C ATOM 629 O CYS A 41 -0.777 -2.841 4.911 1.00 0.60 O ATOM 630 CB CYS A 41 -3.248 -0.693 5.657 1.00 0.52 C ATOM 631 SG CYS A 41 -3.156 -0.990 7.434 1.00 0.97 S ATOM 0 H CYS A 41 -3.028 -2.099 3.496 1.00 0.60 H new ATOM 0 HA CYS A 41 -1.558 0.192 4.677 1.00 0.46 H new ATOM 0 HB2 CYS A 41 -3.652 0.311 5.526 1.00 0.52 H new ATOM 0 HB3 CYS A 41 -3.987 -1.389 5.259 1.00 0.52 H new ATOM 636 N GLY A 42 -0.179 -1.168 6.284 1.00 0.40 N ATOM 637 CA GLY A 42 0.925 -1.919 6.861 1.00 0.50 C ATOM 638 C GLY A 42 2.044 -2.094 5.830 1.00 0.42 C ATOM 639 O GLY A 42 2.318 -1.176 5.058 1.00 0.51 O ATOM 0 H GLY A 42 -0.311 -0.235 6.674 1.00 0.40 H new ATOM 0 HA2 GLY A 42 1.308 -1.399 7.739 1.00 0.50 H new ATOM 0 HA3 GLY A 42 0.574 -2.895 7.196 1.00 0.50 H new ATOM 643 N CYS A 43 2.681 -3.272 5.803 1.00 0.39 N ATOM 644 CA CYS A 43 3.725 -3.608 4.832 1.00 0.39 C ATOM 645 C CYS A 43 3.885 -5.132 4.673 1.00 0.40 C ATOM 646 O CYS A 43 4.757 -5.723 5.309 1.00 0.46 O ATOM 647 CB CYS A 43 5.058 -2.981 5.258 1.00 0.40 C ATOM 648 SG CYS A 43 6.399 -3.298 4.087 1.00 0.95 S ATOM 0 H CYS A 43 2.482 -4.025 6.462 1.00 0.39 H new ATOM 0 HA CYS A 43 3.425 -3.203 3.866 1.00 0.39 H new ATOM 0 HB2 CYS A 43 4.927 -1.905 5.368 1.00 0.40 H new ATOM 0 HB3 CYS A 43 5.339 -3.370 6.237 1.00 0.40 H new ATOM 653 N PRO A 44 3.043 -5.793 3.863 1.00 0.46 N ATOM 654 CA PRO A 44 3.131 -7.221 3.594 1.00 0.45 C ATOM 655 C PRO A 44 4.085 -7.508 2.425 1.00 0.45 C ATOM 656 O PRO A 44 4.586 -6.594 1.771 1.00 0.50 O ATOM 657 CB PRO A 44 1.695 -7.627 3.258 1.00 0.50 C ATOM 658 CG PRO A 44 1.176 -6.400 2.510 1.00 0.56 C ATOM 659 CD PRO A 44 1.876 -5.231 3.210 1.00 0.57 C ATOM 0 HA PRO A 44 3.532 -7.782 4.438 1.00 0.45 H new ATOM 0 HB2 PRO A 44 1.660 -8.525 2.640 1.00 0.50 H new ATOM 0 HB3 PRO A 44 1.111 -7.834 4.155 1.00 0.50 H new ATOM 0 HG2 PRO A 44 1.426 -6.441 1.450 1.00 0.56 H new ATOM 0 HG3 PRO A 44 0.091 -6.317 2.579 1.00 0.56 H new ATOM 0 HD2 PRO A 44 2.163 -4.463 2.492 1.00 0.57 H new ATOM 0 HD3 PRO A 44 1.214 -4.758 3.935 1.00 0.57 H new ATOM 667 N LYS A 45 4.315 -8.798 2.155 1.00 0.58 N ATOM 668 CA LYS A 45 5.171 -9.296 1.082 1.00 0.56 C ATOM 669 C LYS A 45 4.325 -9.664 -0.139 1.00 0.64 C ATOM 670 O LYS A 45 3.123 -9.896 -0.027 1.00 0.85 O ATOM 671 CB LYS A 45 5.969 -10.489 1.630 1.00 0.72 C ATOM 672 CG LYS A 45 6.981 -11.191 0.708 1.00 0.80 C ATOM 673 CD LYS A 45 6.438 -12.413 -0.055 1.00 2.65 C ATOM 674 CE LYS A 45 6.485 -13.739 0.722 1.00 4.06 C ATOM 675 NZ LYS A 45 5.597 -13.763 1.902 1.00 5.51 N ATOM 0 H LYS A 45 3.892 -9.549 2.701 1.00 0.58 H new ATOM 0 HA LYS A 45 5.872 -8.531 0.750 1.00 0.56 H new ATOM 0 HB2 LYS A 45 6.509 -10.147 2.513 1.00 0.72 H new ATOM 0 HB3 LYS A 45 5.253 -11.239 1.965 1.00 0.72 H new ATOM 0 HG2 LYS A 45 7.351 -10.466 -0.017 1.00 0.80 H new ATOM 0 HG3 LYS A 45 7.835 -11.507 1.307 1.00 0.80 H new ATOM 0 HD2 LYS A 45 5.405 -12.214 -0.342 1.00 2.65 H new ATOM 0 HD3 LYS A 45 7.008 -12.529 -0.977 1.00 2.65 H new ATOM 0 HE2 LYS A 45 6.208 -14.553 0.052 1.00 4.06 H new ATOM 0 HE3 LYS A 45 7.509 -13.926 1.044 1.00 4.06 H new ATOM 0 HZ1 LYS A 45 5.533 -14.734 2.269 1.00 5.51 H new ATOM 0 HZ2 LYS A 45 5.982 -13.139 2.639 1.00 5.51 H new ATOM 0 HZ3 LYS A 45 4.649 -13.433 1.630 1.00 5.51 H new ATOM 689 N VAL A 46 4.986 -9.748 -1.293 1.00 0.58 N ATOM 690 CA VAL A 46 4.394 -10.084 -2.585 1.00 0.68 C ATOM 691 C VAL A 46 5.220 -11.172 -3.277 1.00 0.67 C ATOM 692 O VAL A 46 6.380 -11.386 -2.933 1.00 0.73 O ATOM 693 CB VAL A 46 4.265 -8.831 -3.473 1.00 0.76 C ATOM 694 CG1 VAL A 46 3.337 -7.789 -2.836 1.00 1.06 C ATOM 695 CG2 VAL A 46 5.617 -8.178 -3.796 1.00 0.73 C ATOM 0 H VAL A 46 5.990 -9.577 -1.354 1.00 0.58 H new ATOM 0 HA VAL A 46 3.389 -10.472 -2.418 1.00 0.68 H new ATOM 0 HB VAL A 46 3.834 -9.181 -4.411 1.00 0.76 H new ATOM 0 HG11 VAL A 46 3.267 -6.918 -3.487 1.00 1.06 H new ATOM 0 HG12 VAL A 46 2.345 -8.220 -2.699 1.00 1.06 H new ATOM 0 HG13 VAL A 46 3.738 -7.488 -1.868 1.00 1.06 H new ATOM 0 HG21 VAL A 46 5.457 -7.302 -4.424 1.00 0.73 H new ATOM 0 HG22 VAL A 46 6.106 -7.876 -2.870 1.00 0.73 H new ATOM 0 HG23 VAL A 46 6.249 -8.892 -4.324 1.00 0.73 H new ATOM 705 N LYS A 47 4.616 -11.865 -4.247 1.00 0.74 N ATOM 706 CA LYS A 47 5.309 -12.808 -5.123 1.00 0.83 C ATOM 707 C LYS A 47 6.220 -12.007 -6.074 1.00 0.66 C ATOM 708 O LYS A 47 6.053 -10.793 -6.184 1.00 0.53 O ATOM 709 CB LYS A 47 4.254 -13.642 -5.867 1.00 1.04 C ATOM 710 CG LYS A 47 3.442 -14.535 -4.910 1.00 1.90 C ATOM 711 CD LYS A 47 2.136 -15.050 -5.539 1.00 2.53 C ATOM 712 CE LYS A 47 2.296 -15.781 -6.884 1.00 3.35 C ATOM 713 NZ LYS A 47 3.148 -16.984 -6.791 1.00 4.17 N ATOM 0 H LYS A 47 3.619 -11.784 -4.447 1.00 0.74 H new ATOM 0 HA LYS A 47 5.942 -13.499 -4.566 1.00 0.83 H new ATOM 0 HB2 LYS A 47 3.577 -12.976 -6.403 1.00 1.04 H new ATOM 0 HB3 LYS A 47 4.746 -14.265 -6.614 1.00 1.04 H new ATOM 0 HG2 LYS A 47 4.054 -15.385 -4.607 1.00 1.90 H new ATOM 0 HG3 LYS A 47 3.208 -13.972 -4.006 1.00 1.90 H new ATOM 0 HD2 LYS A 47 1.654 -15.726 -4.832 1.00 2.53 H new ATOM 0 HD3 LYS A 47 1.463 -14.205 -5.682 1.00 2.53 H new ATOM 0 HE2 LYS A 47 1.312 -16.068 -7.254 1.00 3.35 H new ATOM 0 HE3 LYS A 47 2.724 -15.095 -7.615 1.00 3.35 H new ATOM 0 HZ1 LYS A 47 3.218 -17.433 -7.727 1.00 4.17 H new ATOM 0 HZ2 LYS A 47 4.098 -16.713 -6.465 1.00 4.17 H new ATOM 0 HZ3 LYS A 47 2.729 -17.655 -6.116 1.00 4.17 H new ATOM 727 N PRO A 48 7.206 -12.633 -6.737 1.00 0.76 N ATOM 728 CA PRO A 48 8.198 -11.892 -7.495 1.00 0.68 C ATOM 729 C PRO A 48 7.591 -11.397 -8.810 1.00 0.61 C ATOM 730 O PRO A 48 6.529 -11.855 -9.228 1.00 0.69 O ATOM 731 CB PRO A 48 9.364 -12.864 -7.693 1.00 0.90 C ATOM 732 CG PRO A 48 8.685 -14.233 -7.714 1.00 1.10 C ATOM 733 CD PRO A 48 7.457 -14.063 -6.815 1.00 1.04 C ATOM 0 HA PRO A 48 8.546 -10.994 -6.985 1.00 0.68 H new ATOM 0 HB2 PRO A 48 9.898 -12.666 -8.622 1.00 0.90 H new ATOM 0 HB3 PRO A 48 10.091 -12.789 -6.885 1.00 0.90 H new ATOM 0 HG2 PRO A 48 8.400 -14.520 -8.726 1.00 1.10 H new ATOM 0 HG3 PRO A 48 9.349 -15.011 -7.337 1.00 1.10 H new ATOM 0 HD2 PRO A 48 6.596 -14.587 -7.229 1.00 1.04 H new ATOM 0 HD3 PRO A 48 7.639 -14.481 -5.825 1.00 1.04 H new ATOM 741 N GLY A 49 8.259 -10.433 -9.450 1.00 0.58 N ATOM 742 CA GLY A 49 7.766 -9.783 -10.652 1.00 0.58 C ATOM 743 C GLY A 49 6.520 -8.929 -10.396 1.00 0.46 C ATOM 744 O GLY A 49 5.798 -8.593 -11.333 1.00 0.78 O ATOM 0 H GLY A 49 9.166 -10.084 -9.139 1.00 0.58 H new ATOM 0 HA2 GLY A 49 8.553 -9.154 -11.068 1.00 0.58 H new ATOM 0 HA3 GLY A 49 7.534 -10.541 -11.400 1.00 0.58 H new ATOM 748 N VAL A 50 6.289 -8.546 -9.138 1.00 0.53 N ATOM 749 CA VAL A 50 5.262 -7.609 -8.714 1.00 0.53 C ATOM 750 C VAL A 50 6.007 -6.521 -7.948 1.00 0.57 C ATOM 751 O VAL A 50 6.709 -6.828 -6.987 1.00 0.72 O ATOM 752 CB VAL A 50 4.231 -8.336 -7.829 1.00 0.64 C ATOM 753 CG1 VAL A 50 3.206 -7.367 -7.226 1.00 0.74 C ATOM 754 CG2 VAL A 50 3.508 -9.428 -8.630 1.00 0.71 C ATOM 0 H VAL A 50 6.841 -8.900 -8.357 1.00 0.53 H new ATOM 0 HA VAL A 50 4.704 -7.181 -9.547 1.00 0.53 H new ATOM 0 HB VAL A 50 4.781 -8.795 -7.007 1.00 0.64 H new ATOM 0 HG11 VAL A 50 2.499 -7.922 -6.610 1.00 0.74 H new ATOM 0 HG12 VAL A 50 3.721 -6.629 -6.611 1.00 0.74 H new ATOM 0 HG13 VAL A 50 2.669 -6.860 -8.028 1.00 0.74 H new ATOM 0 HG21 VAL A 50 2.784 -9.931 -7.989 1.00 0.71 H new ATOM 0 HG22 VAL A 50 2.991 -8.976 -9.477 1.00 0.71 H new ATOM 0 HG23 VAL A 50 4.235 -10.154 -8.994 1.00 0.71 H new ATOM 764 N GLY A 51 5.905 -5.266 -8.388 1.00 0.54 N ATOM 765 CA GLY A 51 6.497 -4.159 -7.687 1.00 0.61 C ATOM 766 C GLY A 51 5.767 -3.914 -6.384 1.00 0.44 C ATOM 767 O GLY A 51 4.596 -4.260 -6.221 1.00 0.40 O ATOM 0 H GLY A 51 5.408 -5.004 -9.239 1.00 0.54 H new ATOM 0 HA2 GLY A 51 7.549 -4.365 -7.490 1.00 0.61 H new ATOM 0 HA3 GLY A 51 6.458 -3.264 -8.308 1.00 0.61 H new ATOM 771 N ILE A 52 6.493 -3.288 -5.470 1.00 0.43 N ATOM 772 CA ILE A 52 6.114 -3.115 -4.083 1.00 0.30 C ATOM 773 C ILE A 52 6.830 -1.883 -3.539 1.00 0.31 C ATOM 774 O ILE A 52 7.956 -1.590 -3.938 1.00 0.46 O ATOM 775 CB ILE A 52 6.437 -4.394 -3.280 1.00 0.49 C ATOM 776 CG1 ILE A 52 6.150 -4.265 -1.771 1.00 0.77 C ATOM 777 CG2 ILE A 52 7.894 -4.844 -3.464 1.00 0.74 C ATOM 778 CD1 ILE A 52 4.661 -4.119 -1.450 1.00 1.52 C ATOM 0 H ILE A 52 7.398 -2.871 -5.687 1.00 0.43 H new ATOM 0 HA ILE A 52 5.040 -2.955 -3.990 1.00 0.30 H new ATOM 0 HB ILE A 52 5.765 -5.146 -3.692 1.00 0.49 H new ATOM 0 HG12 ILE A 52 6.541 -5.143 -1.257 1.00 0.77 H new ATOM 0 HG13 ILE A 52 6.686 -3.401 -1.379 1.00 0.77 H new ATOM 0 HG21 ILE A 52 8.072 -5.747 -2.880 1.00 0.74 H new ATOM 0 HG22 ILE A 52 8.081 -5.051 -4.518 1.00 0.74 H new ATOM 0 HG23 ILE A 52 8.564 -4.054 -3.125 1.00 0.74 H new ATOM 0 HD11 ILE A 52 4.528 -4.033 -0.372 1.00 1.52 H new ATOM 0 HD12 ILE A 52 4.270 -3.225 -1.936 1.00 1.52 H new ATOM 0 HD13 ILE A 52 4.123 -4.995 -1.813 1.00 1.52 H new ATOM 790 N HIS A 53 6.175 -1.153 -2.638 1.00 0.26 N ATOM 791 CA HIS A 53 6.786 -0.072 -1.886 1.00 0.28 C ATOM 792 C HIS A 53 5.983 0.121 -0.606 1.00 0.28 C ATOM 793 O HIS A 53 4.756 0.110 -0.675 1.00 0.41 O ATOM 794 CB HIS A 53 6.798 1.213 -2.725 1.00 0.36 C ATOM 795 CG HIS A 53 7.521 2.342 -2.035 1.00 0.96 C ATOM 796 ND1 HIS A 53 8.880 2.586 -2.102 1.00 2.01 N ATOM 797 CD2 HIS A 53 6.989 3.159 -1.073 1.00 2.35 C ATOM 798 CE1 HIS A 53 9.172 3.532 -1.188 1.00 2.32 C ATOM 799 NE2 HIS A 53 8.039 3.888 -0.551 1.00 2.59 N ATOM 0 H HIS A 53 5.192 -1.302 -2.411 1.00 0.26 H new ATOM 0 HA HIS A 53 7.820 -0.313 -1.639 1.00 0.28 H new ATOM 0 HB2 HIS A 53 7.274 1.013 -3.685 1.00 0.36 H new ATOM 0 HB3 HIS A 53 5.772 1.516 -2.935 1.00 0.36 H new ATOM 0 HD2 HIS A 53 5.951 3.221 -0.780 1.00 2.35 H new ATOM 0 HE1 HIS A 53 10.154 3.939 -0.997 1.00 2.32 H new ATOM 0 HE2 HIS A 53 7.969 4.581 0.194 1.00 2.59 H new ATOM 808 N CYS A 54 6.666 0.316 0.529 1.00 0.29 N ATOM 809 CA CYS A 54 6.074 0.583 1.839 1.00 0.30 C ATOM 810 C CYS A 54 6.560 1.947 2.335 1.00 0.28 C ATOM 811 O CYS A 54 7.591 2.430 1.864 1.00 0.34 O ATOM 812 CB CYS A 54 6.458 -0.517 2.832 1.00 0.51 C ATOM 813 SG CYS A 54 5.871 -2.178 2.419 1.00 1.34 S ATOM 0 H CYS A 54 7.685 0.290 0.557 1.00 0.29 H new ATOM 0 HA CYS A 54 4.987 0.594 1.753 1.00 0.30 H new ATOM 0 HB2 CYS A 54 7.545 -0.545 2.915 1.00 0.51 H new ATOM 0 HB3 CYS A 54 6.070 -0.247 3.814 1.00 0.51 H new ATOM 818 N CYS A 55 5.832 2.587 3.256 1.00 0.29 N ATOM 819 CA CYS A 55 6.174 3.895 3.789 1.00 0.36 C ATOM 820 C CYS A 55 5.423 4.130 5.097 1.00 0.33 C ATOM 821 O CYS A 55 4.486 3.399 5.418 1.00 0.32 O ATOM 822 CB CYS A 55 5.898 4.994 2.760 1.00 0.45 C ATOM 823 SG CYS A 55 4.254 5.020 1.999 1.00 0.45 S ATOM 0 H CYS A 55 4.977 2.198 3.653 1.00 0.29 H new ATOM 0 HA CYS A 55 7.242 3.928 4.003 1.00 0.36 H new ATOM 0 HB2 CYS A 55 6.063 5.958 3.242 1.00 0.45 H new ATOM 0 HB3 CYS A 55 6.638 4.905 1.964 1.00 0.45 H new ATOM 828 N GLN A 56 5.897 5.108 5.875 1.00 0.44 N ATOM 829 CA GLN A 56 5.563 5.291 7.284 1.00 0.45 C ATOM 830 C GLN A 56 4.975 6.675 7.555 1.00 0.49 C ATOM 831 O GLN A 56 5.304 7.303 8.566 1.00 0.74 O ATOM 832 CB GLN A 56 6.810 5.059 8.160 1.00 0.61 C ATOM 833 CG GLN A 56 7.585 3.773 7.839 1.00 1.52 C ATOM 834 CD GLN A 56 8.534 3.907 6.646 1.00 2.73 C ATOM 835 OE1 GLN A 56 8.623 4.951 6.004 1.00 3.81 O ATOM 836 NE2 GLN A 56 9.245 2.833 6.318 1.00 3.82 N ATOM 0 H GLN A 56 6.544 5.815 5.527 1.00 0.44 H new ATOM 0 HA GLN A 56 4.801 4.555 7.541 1.00 0.45 H new ATOM 0 HB2 GLN A 56 7.481 5.910 8.047 1.00 0.61 H new ATOM 0 HB3 GLN A 56 6.504 5.032 9.206 1.00 0.61 H new ATOM 0 HG2 GLN A 56 8.159 3.477 8.717 1.00 1.52 H new ATOM 0 HG3 GLN A 56 6.874 2.972 7.638 1.00 1.52 H new ATOM 0 HE21 GLN A 56 9.156 1.976 6.864 1.00 3.82 H new ATOM 0 HE22 GLN A 56 9.879 2.866 5.520 1.00 3.82 H new ATOM 845 N SER A 57 4.029 7.112 6.729 1.00 0.40 N ATOM 846 CA SER A 57 3.266 8.329 6.966 1.00 0.39 C ATOM 847 C SER A 57 1.802 8.046 6.640 1.00 0.42 C ATOM 848 O SER A 57 1.498 7.337 5.681 1.00 0.46 O ATOM 849 CB SER A 57 3.839 9.522 6.178 1.00 0.54 C ATOM 850 OG SER A 57 4.988 9.159 5.426 1.00 1.20 O ATOM 0 H SER A 57 3.770 6.626 5.870 1.00 0.40 H new ATOM 0 HA SER A 57 3.340 8.620 8.014 1.00 0.39 H new ATOM 0 HB2 SER A 57 3.075 9.914 5.507 1.00 0.54 H new ATOM 0 HB3 SER A 57 4.097 10.324 6.870 1.00 0.54 H new ATOM 0 HG SER A 57 5.321 9.942 4.939 1.00 1.20 H new ATOM 856 N ASP A 58 0.885 8.591 7.438 1.00 0.61 N ATOM 857 CA ASP A 58 -0.517 8.637 7.067 1.00 0.61 C ATOM 858 C ASP A 58 -0.615 9.242 5.666 1.00 0.57 C ATOM 859 O ASP A 58 0.104 10.185 5.343 1.00 0.70 O ATOM 860 CB ASP A 58 -1.359 9.413 8.106 1.00 0.82 C ATOM 861 CG ASP A 58 -0.619 10.569 8.756 1.00 1.66 C ATOM 862 OD1 ASP A 58 0.363 10.246 9.469 1.00 2.92 O ATOM 863 OD2 ASP A 58 -1.048 11.720 8.536 1.00 2.75 O ATOM 0 H ASP A 58 1.094 9.006 8.346 1.00 0.61 H new ATOM 0 HA ASP A 58 -0.933 7.630 7.054 1.00 0.61 H new ATOM 0 HB2 ASP A 58 -2.256 9.796 7.620 1.00 0.82 H new ATOM 0 HB3 ASP A 58 -1.688 8.722 8.882 1.00 0.82 H new ATOM 868 N LYS A 59 -1.456 8.647 4.819 1.00 0.49 N ATOM 869 CA LYS A 59 -1.625 9.003 3.410 1.00 0.53 C ATOM 870 C LYS A 59 -0.396 8.773 2.515 1.00 0.49 C ATOM 871 O LYS A 59 -0.470 9.083 1.327 1.00 0.70 O ATOM 872 CB LYS A 59 -2.111 10.458 3.239 1.00 0.73 C ATOM 873 CG LYS A 59 -3.422 10.820 3.951 1.00 1.08 C ATOM 874 CD LYS A 59 -3.246 11.225 5.419 1.00 2.00 C ATOM 875 CE LYS A 59 -4.033 12.483 5.812 1.00 2.45 C ATOM 876 NZ LYS A 59 -5.493 12.297 5.694 1.00 2.65 N ATOM 0 H LYS A 59 -2.060 7.876 5.106 1.00 0.49 H new ATOM 0 HA LYS A 59 -2.388 8.304 3.066 1.00 0.53 H new ATOM 0 HB2 LYS A 59 -1.329 11.126 3.600 1.00 0.73 H new ATOM 0 HB3 LYS A 59 -2.233 10.656 2.174 1.00 0.73 H new ATOM 0 HG2 LYS A 59 -3.900 11.639 3.414 1.00 1.08 H new ATOM 0 HG3 LYS A 59 -4.099 9.967 3.899 1.00 1.08 H new ATOM 0 HD2 LYS A 59 -3.560 10.397 6.055 1.00 2.00 H new ATOM 0 HD3 LYS A 59 -2.187 11.394 5.615 1.00 2.00 H new ATOM 0 HE2 LYS A 59 -3.787 12.756 6.838 1.00 2.45 H new ATOM 0 HE3 LYS A 59 -3.724 13.314 5.178 1.00 2.45 H new ATOM 0 HZ1 LYS A 59 -5.978 13.174 5.971 1.00 2.65 H new ATOM 0 HZ2 LYS A 59 -5.735 12.063 4.710 1.00 2.65 H new ATOM 0 HZ3 LYS A 59 -5.796 11.522 6.318 1.00 2.65 H new ATOM 890 N CYS A 60 0.724 8.242 3.019 1.00 0.48 N ATOM 891 CA CYS A 60 1.959 8.189 2.234 1.00 0.43 C ATOM 892 C CYS A 60 1.809 7.397 0.932 1.00 0.48 C ATOM 893 O CYS A 60 2.438 7.726 -0.072 1.00 0.62 O ATOM 894 CB CYS A 60 3.118 7.648 3.074 1.00 0.38 C ATOM 895 SG CYS A 60 3.061 5.881 3.455 1.00 0.36 S ATOM 0 H CYS A 60 0.799 7.847 3.957 1.00 0.48 H new ATOM 0 HA CYS A 60 2.185 9.215 1.945 1.00 0.43 H new ATOM 0 HB2 CYS A 60 4.050 7.857 2.549 1.00 0.38 H new ATOM 0 HB3 CYS A 60 3.150 8.201 4.013 1.00 0.38 H new ATOM 900 N ASN A 61 0.982 6.350 0.925 1.00 0.43 N ATOM 901 CA ASN A 61 0.889 5.429 -0.199 1.00 0.48 C ATOM 902 C ASN A 61 -0.078 5.935 -1.278 1.00 0.65 C ATOM 903 O ASN A 61 -0.993 5.219 -1.681 1.00 0.94 O ATOM 904 CB ASN A 61 0.535 4.021 0.296 1.00 0.39 C ATOM 905 CG ASN A 61 -0.880 3.927 0.862 1.00 0.37 C ATOM 906 OD1 ASN A 61 -1.389 4.872 1.465 1.00 0.51 O ATOM 907 ND2 ASN A 61 -1.509 2.770 0.710 1.00 0.33 N ATOM 0 H ASN A 61 0.360 6.121 1.700 1.00 0.43 H new ATOM 0 HA ASN A 61 1.866 5.375 -0.679 1.00 0.48 H new ATOM 0 HB2 ASN A 61 0.639 3.315 -0.528 1.00 0.39 H new ATOM 0 HB3 ASN A 61 1.248 3.721 1.064 1.00 0.39 H new ATOM 0 HD21 ASN A 61 -2.444 2.643 1.098 1.00 0.33 H new ATOM 0 HD22 ASN A 61 -1.058 2.007 0.205 1.00 0.33 H new ATOM 914 N TYR A 62 0.127 7.164 -1.755 1.00 0.64 N ATOM 915 CA TYR A 62 -0.661 7.747 -2.836 1.00 0.85 C ATOM 916 C TYR A 62 -0.210 7.223 -4.199 1.00 1.19 C ATOM 917 O TYR A 62 0.367 6.134 -4.250 1.00 1.73 O ATOM 918 CB TYR A 62 -0.618 9.281 -2.724 1.00 0.91 C ATOM 919 CG TYR A 62 -1.263 10.141 -3.805 1.00 1.11 C ATOM 920 CD1 TYR A 62 -2.571 9.896 -4.260 1.00 1.75 C ATOM 921 CD2 TYR A 62 -0.567 11.266 -4.293 1.00 2.45 C ATOM 922 CE1 TYR A 62 -3.168 10.747 -5.205 1.00 1.95 C ATOM 923 CE2 TYR A 62 -1.169 12.126 -5.226 1.00 2.89 C ATOM 924 CZ TYR A 62 -2.470 11.865 -5.685 1.00 2.07 C ATOM 925 OH TYR A 62 -3.069 12.698 -6.581 1.00 2.63 O ATOM 0 H TYR A 62 0.852 7.786 -1.397 1.00 0.64 H new ATOM 0 HA TYR A 62 -1.703 7.440 -2.742 1.00 0.85 H new ATOM 0 HB2 TYR A 62 -1.082 9.550 -1.775 1.00 0.91 H new ATOM 0 HB3 TYR A 62 0.430 9.572 -2.660 1.00 0.91 H new ATOM 0 HD1 TYR A 62 -3.121 9.047 -3.880 1.00 1.75 H new ATOM 0 HD2 TYR A 62 0.436 11.468 -3.947 1.00 2.45 H new ATOM 0 HE1 TYR A 62 -4.166 10.540 -5.562 1.00 1.95 H new ATOM 0 HE2 TYR A 62 -0.631 12.989 -5.591 1.00 2.89 H new ATOM 0 HH TYR A 62 -2.454 13.425 -6.814 1.00 2.63 H new