USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=17 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 25 TYR OH : rot 30:sc= 0.937 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -151:sc= 1.78 (180deg=-1.21!) USER MOD Set 2.1: A 22 ASN : amide:sc= 0.146 K(o=2.3,f=-1.8!) USER MOD Set 2.2: A 23 SER OG : rot -35:sc= 1.22 USER MOD Set 2.3: A 56 GLN :FLIP amide:sc= 0.983 F(o=0.83,f=2.3) USER MOD Set 3.1: A 1 ARG N :NH3+ -155:sc= 1.27 (180deg=1.07) USER MOD Set 3.2: A 16 SER OG : rot 180:sc= -0.0123 USER MOD Set 4.1: A 4 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN :FLIP amide:sc= -0.359 F(o=-1,f=-0.36) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -1.11 F(o=-2,f=-1.1) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 124:sc= 0.953 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -159:sc= 2.48 (180deg=2.07) USER MOD Single : A 26 LYS NZ :NH3+ -107:sc= 0.00996 (180deg=-0.971) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.12 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= -0.658 K(o=-0.66,f=-2.3) USER MOD Single : A 57 SER OG : rot 180:sc= -1.06 USER MOD Single : A 61 ASN : amide:sc= 1.4 K(o=1.4,f=-11!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.267 4.710 11.943 1.00 0.59 N ATOM 2 CA ARG A 1 -3.333 5.366 11.003 1.00 0.45 C ATOM 3 C ARG A 1 -3.916 5.224 9.599 1.00 0.68 C ATOM 4 O ARG A 1 -4.479 4.177 9.306 1.00 1.29 O ATOM 5 CB ARG A 1 -1.930 4.771 11.152 1.00 0.93 C ATOM 6 CG ARG A 1 -0.856 5.865 11.243 1.00 1.93 C ATOM 7 CD ARG A 1 -0.390 6.296 9.851 1.00 0.67 C ATOM 8 NE ARG A 1 1.020 6.690 9.892 1.00 1.08 N ATOM 9 CZ ARG A 1 1.488 7.924 10.143 1.00 2.20 C ATOM 10 NH1 ARG A 1 0.633 8.888 10.479 1.00 2.86 N ATOM 11 NH2 ARG A 1 2.789 8.202 10.059 1.00 2.89 N ATOM 0 H1 ARG A 1 -4.156 5.126 12.890 1.00 0.59 H new ATOM 0 H2 ARG A 1 -5.244 4.850 11.616 1.00 0.59 H new ATOM 0 H3 ARG A 1 -4.059 3.692 11.985 1.00 0.59 H new ATOM 0 HA ARG A 1 -3.221 6.429 11.217 1.00 0.45 H new ATOM 0 HB2 ARG A 1 -1.892 4.148 12.046 1.00 0.93 H new ATOM 0 HB3 ARG A 1 -1.718 4.122 10.302 1.00 0.93 H new ATOM 0 HG2 ARG A 1 -1.254 6.726 11.779 1.00 1.93 H new ATOM 0 HG3 ARG A 1 -0.005 5.497 11.817 1.00 1.93 H new ATOM 0 HD2 ARG A 1 -0.527 5.478 9.144 1.00 0.67 H new ATOM 0 HD3 ARG A 1 -0.998 7.128 9.497 1.00 0.67 H new ATOM 0 HE ARG A 1 1.710 5.960 9.714 1.00 1.08 H new ATOM 0 HH11 ARG A 1 -0.365 8.685 10.543 1.00 2.86 H new ATOM 0 HH12 ARG A 1 0.976 9.829 10.672 1.00 2.86 H new ATOM 0 HH21 ARG A 1 3.451 7.471 9.800 1.00 2.89 H new ATOM 0 HH22 ARG A 1 3.122 9.146 10.254 1.00 2.89 H new ATOM 25 N ILE A 2 -3.922 6.291 8.795 1.00 0.41 N ATOM 26 CA ILE A 2 -4.774 6.387 7.611 1.00 0.45 C ATOM 27 C ILE A 2 -3.970 6.036 6.361 1.00 0.54 C ATOM 28 O ILE A 2 -2.844 6.502 6.215 1.00 0.63 O ATOM 29 CB ILE A 2 -5.387 7.798 7.529 1.00 0.54 C ATOM 30 CG1 ILE A 2 -6.035 8.255 8.855 1.00 0.68 C ATOM 31 CG2 ILE A 2 -6.407 7.894 6.381 1.00 0.61 C ATOM 32 CD1 ILE A 2 -7.095 7.304 9.422 1.00 1.54 C ATOM 0 H ILE A 2 -3.336 7.111 8.948 1.00 0.41 H new ATOM 0 HA ILE A 2 -5.594 5.672 7.682 1.00 0.45 H new ATOM 0 HB ILE A 2 -4.556 8.475 7.328 1.00 0.54 H new ATOM 0 HG12 ILE A 2 -5.250 8.384 9.600 1.00 0.68 H new ATOM 0 HG13 ILE A 2 -6.492 9.233 8.700 1.00 0.68 H new ATOM 0 HG21 ILE A 2 -6.823 8.901 6.347 1.00 0.61 H new ATOM 0 HG22 ILE A 2 -5.912 7.674 5.435 1.00 0.61 H new ATOM 0 HG23 ILE A 2 -7.209 7.175 6.546 1.00 0.61 H new ATOM 0 HD11 ILE A 2 -7.490 7.712 10.352 1.00 1.54 H new ATOM 0 HD12 ILE A 2 -7.906 7.192 8.702 1.00 1.54 H new ATOM 0 HD13 ILE A 2 -6.644 6.331 9.615 1.00 1.54 H new ATOM 44 N CYS A 3 -4.542 5.234 5.458 1.00 0.59 N ATOM 45 CA CYS A 3 -3.882 4.788 4.238 1.00 0.71 C ATOM 46 C CYS A 3 -4.875 4.806 3.086 1.00 0.69 C ATOM 47 O CYS A 3 -6.073 4.604 3.288 1.00 0.88 O ATOM 48 CB CYS A 3 -3.313 3.377 4.417 1.00 0.82 C ATOM 49 SG CYS A 3 -1.996 3.246 5.645 1.00 1.31 S ATOM 0 H CYS A 3 -5.491 4.874 5.560 1.00 0.59 H new ATOM 0 HA CYS A 3 -3.057 5.465 4.017 1.00 0.71 H new ATOM 0 HB2 CYS A 3 -4.124 2.706 4.701 1.00 0.82 H new ATOM 0 HB3 CYS A 3 -2.932 3.029 3.457 1.00 0.82 H new ATOM 54 N TYR A 4 -4.375 5.053 1.875 1.00 0.54 N ATOM 55 CA TYR A 4 -5.164 4.964 0.663 1.00 0.53 C ATOM 56 C TYR A 4 -5.378 3.495 0.285 1.00 0.52 C ATOM 57 O TYR A 4 -4.541 2.642 0.583 1.00 0.54 O ATOM 58 CB TYR A 4 -4.510 5.767 -0.466 1.00 0.61 C ATOM 59 CG TYR A 4 -4.766 7.265 -0.408 1.00 0.72 C ATOM 60 CD1 TYR A 4 -6.004 7.787 -0.827 1.00 2.04 C ATOM 61 CD2 TYR A 4 -3.739 8.149 -0.034 1.00 1.59 C ATOM 62 CE1 TYR A 4 -6.210 9.174 -0.890 1.00 2.26 C ATOM 63 CE2 TYR A 4 -3.925 9.537 -0.164 1.00 1.54 C ATOM 64 CZ TYR A 4 -5.170 10.052 -0.554 1.00 1.15 C ATOM 65 OH TYR A 4 -5.378 11.400 -0.580 1.00 1.43 O ATOM 0 H TYR A 4 -3.404 5.322 1.715 1.00 0.54 H new ATOM 0 HA TYR A 4 -6.146 5.405 0.837 1.00 0.53 H new ATOM 0 HB2 TYR A 4 -3.434 5.594 -0.441 1.00 0.61 H new ATOM 0 HB3 TYR A 4 -4.872 5.387 -1.421 1.00 0.61 H new ATOM 0 HD1 TYR A 4 -6.803 7.114 -1.103 1.00 2.04 H new ATOM 0 HD2 TYR A 4 -2.808 7.763 0.353 1.00 1.59 H new ATOM 0 HE1 TYR A 4 -7.169 9.565 -1.197 1.00 2.26 H new ATOM 0 HE2 TYR A 4 -3.105 10.210 0.038 1.00 1.54 H new ATOM 0 HH TYR A 4 -4.555 11.863 -0.319 1.00 1.43 H new ATOM 75 N ASN A 5 -6.514 3.232 -0.369 1.00 0.53 N ATOM 76 CA ASN A 5 -6.955 1.922 -0.841 1.00 0.58 C ATOM 77 C ASN A 5 -7.837 2.074 -2.091 1.00 0.72 C ATOM 78 O ASN A 5 -8.983 1.636 -2.119 1.00 1.32 O ATOM 79 CB ASN A 5 -7.621 1.106 0.281 1.00 0.68 C ATOM 80 CG ASN A 5 -9.010 1.578 0.720 1.00 1.00 C ATOM 81 OD1 ASN A 5 -9.158 2.834 1.128 1.00 2.36 O flip ATOM 82 ND2 ASN A 5 -9.953 0.796 0.758 1.00 1.53 N flip ATOM 0 H ASN A 5 -7.183 3.968 -0.594 1.00 0.53 H new ATOM 0 HA ASN A 5 -6.080 1.344 -1.138 1.00 0.58 H new ATOM 0 HB2 ASN A 5 -7.698 0.069 -0.047 1.00 0.68 H new ATOM 0 HB3 ASN A 5 -6.964 1.117 1.150 1.00 0.68 H new ATOM 0 HD21 ASN A 5 -9.831 -0.166 0.443 1.00 1.53 H new ATOM 0 HD22 ASN A 5 -10.860 1.108 1.105 1.00 1.53 H new ATOM 89 N HIS A 6 -7.283 2.727 -3.120 1.00 0.66 N ATOM 90 CA HIS A 6 -7.780 2.755 -4.497 1.00 0.70 C ATOM 91 C HIS A 6 -6.782 2.056 -5.417 1.00 0.59 C ATOM 92 O HIS A 6 -5.575 2.102 -5.186 1.00 0.64 O ATOM 93 CB HIS A 6 -8.003 4.192 -4.986 1.00 0.82 C ATOM 94 CG HIS A 6 -6.857 5.159 -4.786 1.00 0.86 C ATOM 95 ND1 HIS A 6 -6.445 5.615 -3.568 1.00 1.64 N flip ATOM 96 CD2 HIS A 6 -6.192 5.892 -5.760 1.00 1.34 C flip ATOM 97 CE1 HIS A 6 -5.483 6.574 -3.802 1.00 1.30 C flip ATOM 98 NE2 HIS A 6 -5.356 6.749 -5.129 1.00 1.16 N flip ATOM 0 H HIS A 6 -6.432 3.278 -3.006 1.00 0.66 H new ATOM 0 HA HIS A 6 -8.738 2.236 -4.519 1.00 0.70 H new ATOM 0 HB2 HIS A 6 -8.239 4.158 -6.050 1.00 0.82 H new ATOM 0 HB3 HIS A 6 -8.880 4.593 -4.478 1.00 0.82 H new ATOM 0 HD2 HIS A 6 -6.319 5.796 -6.828 1.00 1.34 H new ATOM 0 HE1 HIS A 6 -4.922 7.099 -3.043 1.00 1.30 H new ATOM 0 HE2 HIS A 6 -4.733 7.416 -5.584 1.00 1.16 H new ATOM 107 N GLN A 7 -7.261 1.475 -6.509 1.00 0.70 N ATOM 108 CA GLN A 7 -6.410 0.881 -7.522 1.00 0.83 C ATOM 109 C GLN A 7 -5.954 1.947 -8.522 1.00 1.02 C ATOM 110 O GLN A 7 -6.374 3.106 -8.445 1.00 1.21 O ATOM 111 CB GLN A 7 -7.209 -0.194 -8.260 1.00 1.45 C ATOM 112 CG GLN A 7 -7.575 -1.336 -7.313 1.00 1.48 C ATOM 113 CD GLN A 7 -8.312 -2.458 -8.035 1.00 1.97 C ATOM 114 OE1 GLN A 7 -7.738 -3.502 -8.315 1.00 2.66 O ATOM 115 NE2 GLN A 7 -9.591 -2.269 -8.353 1.00 3.10 N ATOM 0 H GLN A 7 -8.258 1.404 -6.715 1.00 0.70 H new ATOM 0 HA GLN A 7 -5.531 0.444 -7.048 1.00 0.83 H new ATOM 0 HB2 GLN A 7 -8.115 0.243 -8.680 1.00 1.45 H new ATOM 0 HB3 GLN A 7 -6.625 -0.580 -9.095 1.00 1.45 H new ATOM 0 HG2 GLN A 7 -6.669 -1.733 -6.855 1.00 1.48 H new ATOM 0 HG3 GLN A 7 -8.199 -0.952 -6.506 1.00 1.48 H new ATOM 0 HE21 GLN A 7 -10.052 -1.392 -8.111 1.00 3.10 H new ATOM 0 HE22 GLN A 7 -10.109 -3.001 -8.838 1.00 3.10 H new ATOM 197 N THR A 13 -9.795 6.479 -2.505 1.00 0.89 N ATOM 198 CA THR A 13 -10.425 6.061 -1.265 1.00 0.98 C ATOM 199 C THR A 13 -9.373 5.872 -0.177 1.00 0.94 C ATOM 200 O THR A 13 -8.280 5.375 -0.445 1.00 0.99 O ATOM 201 CB THR A 13 -11.137 4.730 -1.522 1.00 1.13 C ATOM 202 OG1 THR A 13 -10.319 3.948 -2.374 1.00 1.06 O ATOM 203 CG2 THR A 13 -12.478 4.968 -2.223 1.00 1.23 C ATOM 0 HA THR A 13 -11.134 6.820 -0.933 1.00 0.98 H new ATOM 0 HB THR A 13 -11.315 4.226 -0.572 1.00 1.13 H new ATOM 0 HG1 THR A 13 -10.129 3.087 -1.946 1.00 1.06 H new ATOM 0 HG21 THR A 13 -12.972 4.012 -2.399 1.00 1.23 H new ATOM 0 HG22 THR A 13 -13.111 5.593 -1.594 1.00 1.23 H new ATOM 0 HG23 THR A 13 -12.307 5.468 -3.176 1.00 1.23 H new ATOM 211 N THR A 14 -9.722 6.225 1.059 1.00 0.95 N ATOM 212 CA THR A 14 -8.894 6.051 2.243 1.00 0.90 C ATOM 213 C THR A 14 -9.567 5.069 3.197 1.00 0.95 C ATOM 214 O THR A 14 -10.783 4.903 3.149 1.00 1.11 O ATOM 215 CB THR A 14 -8.687 7.407 2.931 1.00 0.94 C ATOM 216 OG1 THR A 14 -9.915 8.107 3.004 1.00 1.05 O ATOM 217 CG2 THR A 14 -7.695 8.271 2.152 1.00 0.93 C ATOM 0 H THR A 14 -10.623 6.656 1.267 1.00 0.95 H new ATOM 0 HA THR A 14 -7.922 5.652 1.954 1.00 0.90 H new ATOM 0 HB THR A 14 -8.297 7.213 3.930 1.00 0.94 H new ATOM 0 HG1 THR A 14 -9.774 8.970 3.446 1.00 1.05 H new ATOM 0 HG21 THR A 14 -7.566 9.226 2.661 1.00 0.93 H new ATOM 0 HG22 THR A 14 -6.735 7.759 2.093 1.00 0.93 H new ATOM 0 HG23 THR A 14 -8.076 8.445 1.146 1.00 0.93 H new ATOM 225 N LYS A 15 -8.780 4.434 4.065 1.00 0.88 N ATOM 226 CA LYS A 15 -9.249 3.678 5.204 1.00 0.93 C ATOM 227 C LYS A 15 -8.271 3.911 6.350 1.00 0.78 C ATOM 228 O LYS A 15 -7.124 4.287 6.106 1.00 0.76 O ATOM 229 CB LYS A 15 -9.337 2.192 4.844 1.00 1.11 C ATOM 230 CG LYS A 15 -8.024 1.572 4.345 1.00 3.15 C ATOM 231 CD LYS A 15 -8.206 0.062 4.091 1.00 3.78 C ATOM 232 CE LYS A 15 -7.237 -0.810 4.905 1.00 5.30 C ATOM 233 NZ LYS A 15 -7.511 -0.800 6.358 1.00 5.84 N ATOM 0 H LYS A 15 -7.763 4.438 3.983 1.00 0.88 H new ATOM 0 HA LYS A 15 -10.246 4.001 5.502 1.00 0.93 H new ATOM 0 HB2 LYS A 15 -9.673 1.639 5.721 1.00 1.11 H new ATOM 0 HB3 LYS A 15 -10.099 2.063 4.075 1.00 1.11 H new ATOM 0 HG2 LYS A 15 -7.707 2.066 3.427 1.00 3.15 H new ATOM 0 HG3 LYS A 15 -7.236 1.731 5.081 1.00 3.15 H new ATOM 0 HD2 LYS A 15 -9.230 -0.220 4.335 1.00 3.78 H new ATOM 0 HD3 LYS A 15 -8.063 -0.141 3.030 1.00 3.78 H new ATOM 0 HE2 LYS A 15 -7.291 -1.836 4.541 1.00 5.30 H new ATOM 0 HE3 LYS A 15 -6.218 -0.464 4.733 1.00 5.30 H new ATOM 0 HZ1 LYS A 15 -6.657 -1.092 6.874 1.00 5.84 H new ATOM 0 HZ2 LYS A 15 -7.783 0.159 6.653 1.00 5.84 H new ATOM 0 HZ3 LYS A 15 -8.286 -1.461 6.570 1.00 5.84 H new ATOM 247 N SER A 16 -8.702 3.649 7.584 1.00 0.76 N ATOM 248 CA SER A 16 -7.769 3.550 8.698 1.00 0.74 C ATOM 249 C SER A 16 -7.148 2.154 8.694 1.00 0.76 C ATOM 250 O SER A 16 -7.644 1.237 8.032 1.00 0.96 O ATOM 251 CB SER A 16 -8.442 3.869 10.041 1.00 0.93 C ATOM 252 OG SER A 16 -7.455 4.000 11.058 1.00 1.00 O ATOM 0 H SER A 16 -9.681 3.503 7.832 1.00 0.76 H new ATOM 0 HA SER A 16 -6.984 4.295 8.573 1.00 0.74 H new ATOM 0 HB2 SER A 16 -9.017 4.791 9.959 1.00 0.93 H new ATOM 0 HB3 SER A 16 -9.144 3.077 10.303 1.00 0.93 H new ATOM 0 HG SER A 16 -7.890 4.205 11.912 1.00 1.00 H new ATOM 258 N CYS A 17 -6.071 1.996 9.453 1.00 0.75 N ATOM 259 CA CYS A 17 -5.455 0.736 9.812 1.00 1.01 C ATOM 260 C CYS A 17 -4.739 0.916 11.141 1.00 0.82 C ATOM 261 O CYS A 17 -4.532 2.057 11.570 1.00 0.69 O ATOM 262 CB CYS A 17 -4.516 0.250 8.727 1.00 1.49 C ATOM 263 SG CYS A 17 -4.918 -1.427 8.181 1.00 2.68 S ATOM 0 H CYS A 17 -5.579 2.794 9.855 1.00 0.75 H new ATOM 0 HA CYS A 17 -6.221 -0.033 9.916 1.00 1.01 H new ATOM 0 HB2 CYS A 17 -4.564 0.929 7.876 1.00 1.49 H new ATOM 0 HB3 CYS A 17 -3.491 0.274 9.097 1.00 1.49 H new ATOM 268 N GLU A 20 -4.380 -0.189 11.794 1.00 0.94 N ATOM 269 CA GLU A 20 -3.627 -0.141 13.035 1.00 0.95 C ATOM 270 C GLU A 20 -2.151 0.165 12.741 1.00 0.73 C ATOM 271 O GLU A 20 -1.616 1.118 13.309 1.00 0.75 O ATOM 272 CB GLU A 20 -3.910 -1.391 13.882 1.00 1.33 C ATOM 273 CG GLU A 20 -3.520 -2.742 13.256 1.00 1.65 C ATOM 274 CD GLU A 20 -2.156 -3.237 13.730 1.00 3.77 C ATOM 275 OE1 GLU A 20 -1.316 -2.371 14.057 1.00 5.24 O ATOM 276 OE2 GLU A 20 -1.996 -4.472 13.781 1.00 4.66 O ATOM 0 H GLU A 20 -4.603 -1.132 11.477 1.00 0.94 H new ATOM 0 HA GLU A 20 -3.957 0.685 13.666 1.00 0.95 H new ATOM 0 HB2 GLU A 20 -3.382 -1.288 14.830 1.00 1.33 H new ATOM 0 HB3 GLU A 20 -4.975 -1.415 14.111 1.00 1.33 H new ATOM 0 HG2 GLU A 20 -4.278 -3.485 13.503 1.00 1.65 H new ATOM 0 HG3 GLU A 20 -3.510 -2.646 12.170 1.00 1.65 H new ATOM 283 N GLU A 21 -1.536 -0.568 11.799 1.00 0.67 N ATOM 284 CA GLU A 21 -0.154 -0.337 11.395 1.00 0.54 C ATOM 285 C GLU A 21 0.057 1.131 11.031 1.00 0.42 C ATOM 286 O GLU A 21 -0.831 1.783 10.481 1.00 0.50 O ATOM 287 CB GLU A 21 0.250 -1.189 10.185 1.00 0.55 C ATOM 288 CG GLU A 21 0.021 -2.694 10.367 1.00 0.77 C ATOM 289 CD GLU A 21 0.641 -3.551 9.263 1.00 2.06 C ATOM 290 OE1 GLU A 21 1.842 -3.350 8.966 1.00 3.36 O ATOM 291 OE2 GLU A 21 -0.110 -4.363 8.686 1.00 3.09 O ATOM 0 H GLU A 21 -1.989 -1.335 11.301 1.00 0.67 H new ATOM 0 HA GLU A 21 0.466 -0.618 12.246 1.00 0.54 H new ATOM 0 HB2 GLU A 21 -0.311 -0.851 9.314 1.00 0.55 H new ATOM 0 HB3 GLU A 21 1.305 -1.017 9.971 1.00 0.55 H new ATOM 0 HG2 GLU A 21 0.434 -3.001 11.328 1.00 0.77 H new ATOM 0 HG3 GLU A 21 -1.051 -2.887 10.405 1.00 0.77 H new ATOM 298 N ASN A 22 1.261 1.631 11.296 1.00 0.60 N ATOM 299 CA ASN A 22 1.621 3.024 11.058 1.00 0.75 C ATOM 300 C ASN A 22 2.173 3.256 9.654 1.00 0.70 C ATOM 301 O ASN A 22 2.490 4.401 9.304 1.00 0.73 O ATOM 302 CB ASN A 22 2.599 3.525 12.130 1.00 1.18 C ATOM 303 CG ASN A 22 3.972 2.877 11.991 1.00 1.44 C ATOM 304 OD1 ASN A 22 4.071 1.698 11.671 1.00 2.88 O ATOM 305 ND2 ASN A 22 5.040 3.634 12.221 1.00 1.83 N ATOM 0 H ASN A 22 2.021 1.074 11.686 1.00 0.60 H new ATOM 0 HA ASN A 22 0.702 3.607 11.129 1.00 0.75 H new ATOM 0 HB2 ASN A 22 2.699 4.608 12.054 1.00 1.18 H new ATOM 0 HB3 ASN A 22 2.195 3.311 13.119 1.00 1.18 H new ATOM 0 HD21 ASN A 22 5.975 3.237 12.133 1.00 1.83 H new ATOM 0 HD22 ASN A 22 4.924 4.612 12.486 1.00 1.83 H new ATOM 312 N SER A 23 2.305 2.185 8.870 1.00 0.70 N ATOM 313 CA SER A 23 2.793 2.191 7.505 1.00 0.70 C ATOM 314 C SER A 23 1.628 2.090 6.523 1.00 0.67 C ATOM 315 O SER A 23 0.524 1.680 6.886 1.00 0.64 O ATOM 316 CB SER A 23 3.726 0.993 7.316 1.00 0.71 C ATOM 317 OG SER A 23 4.564 0.836 8.447 1.00 1.57 O ATOM 0 H SER A 23 2.061 1.249 9.192 1.00 0.70 H new ATOM 0 HA SER A 23 3.327 3.122 7.314 1.00 0.70 H new ATOM 0 HB2 SER A 23 3.139 0.088 7.162 1.00 0.71 H new ATOM 0 HB3 SER A 23 4.334 1.135 6.422 1.00 0.71 H new ATOM 0 HG SER A 23 4.800 1.718 8.804 1.00 1.57 H new ATOM 323 N CYS A 24 1.908 2.400 5.260 1.00 0.66 N ATOM 324 CA CYS A 24 1.053 2.089 4.127 1.00 0.59 C ATOM 325 C CYS A 24 1.971 1.553 3.035 1.00 0.52 C ATOM 326 O CYS A 24 3.190 1.695 3.151 1.00 0.45 O ATOM 327 CB CYS A 24 0.314 3.334 3.628 1.00 0.69 C ATOM 328 SG CYS A 24 -0.486 4.419 4.835 1.00 1.04 S ATOM 0 H CYS A 24 2.762 2.889 4.993 1.00 0.66 H new ATOM 0 HA CYS A 24 0.291 1.363 4.410 1.00 0.59 H new ATOM 0 HB2 CYS A 24 1.027 3.937 3.065 1.00 0.69 H new ATOM 0 HB3 CYS A 24 -0.450 3.004 2.924 1.00 0.69 H new ATOM 333 N TYR A 25 1.418 0.987 1.960 1.00 0.65 N ATOM 334 CA TYR A 25 2.220 0.497 0.852 1.00 0.69 C ATOM 335 C TYR A 25 1.463 0.574 -0.472 1.00 0.51 C ATOM 336 O TYR A 25 0.229 0.691 -0.485 1.00 0.41 O ATOM 337 CB TYR A 25 2.690 -0.937 1.146 1.00 0.82 C ATOM 338 CG TYR A 25 1.642 -2.002 0.896 1.00 0.79 C ATOM 339 CD1 TYR A 25 0.620 -2.229 1.835 1.00 1.85 C ATOM 340 CD2 TYR A 25 1.647 -2.719 -0.312 1.00 2.18 C ATOM 341 CE1 TYR A 25 -0.387 -3.174 1.566 1.00 1.81 C ATOM 342 CE2 TYR A 25 0.619 -3.632 -0.594 1.00 2.26 C ATOM 343 CZ TYR A 25 -0.396 -3.863 0.343 1.00 0.94 C ATOM 344 OH TYR A 25 -1.389 -4.755 0.052 1.00 1.10 O ATOM 0 H TYR A 25 0.413 0.859 1.839 1.00 0.65 H new ATOM 0 HA TYR A 25 3.095 1.139 0.750 1.00 0.69 H new ATOM 0 HB2 TYR A 25 3.564 -1.153 0.532 1.00 0.82 H new ATOM 0 HB3 TYR A 25 3.009 -0.996 2.187 1.00 0.82 H new ATOM 0 HD1 TYR A 25 0.608 -1.677 2.763 1.00 1.85 H new ATOM 0 HD2 TYR A 25 2.444 -2.567 -1.025 1.00 2.18 H new ATOM 0 HE1 TYR A 25 -1.154 -3.369 2.301 1.00 1.81 H new ATOM 0 HE2 TYR A 25 0.611 -4.158 -1.537 1.00 2.26 H new ATOM 0 HH TYR A 25 -2.215 -4.483 0.503 1.00 1.10 H new ATOM 354 N LYS A 26 2.220 0.487 -1.574 1.00 0.54 N ATOM 355 CA LYS A 26 1.700 0.226 -2.905 1.00 0.35 C ATOM 356 C LYS A 26 2.347 -1.059 -3.406 1.00 0.30 C ATOM 357 O LYS A 26 3.547 -1.240 -3.195 1.00 0.40 O ATOM 358 CB LYS A 26 2.067 1.382 -3.849 1.00 0.70 C ATOM 359 CG LYS A 26 0.830 2.228 -4.169 1.00 1.15 C ATOM 360 CD LYS A 26 1.087 3.286 -5.256 1.00 1.64 C ATOM 361 CE LYS A 26 2.071 4.376 -4.827 1.00 2.27 C ATOM 362 NZ LYS A 26 1.461 5.311 -3.871 1.00 3.58 N ATOM 0 H LYS A 26 3.234 0.600 -1.555 1.00 0.54 H new ATOM 0 HA LYS A 26 0.614 0.132 -2.877 1.00 0.35 H new ATOM 0 HB2 LYS A 26 2.832 2.006 -3.388 1.00 0.70 H new ATOM 0 HB3 LYS A 26 2.492 0.985 -4.771 1.00 0.70 H new ATOM 0 HG2 LYS A 26 0.022 1.572 -4.493 1.00 1.15 H new ATOM 0 HG3 LYS A 26 0.492 2.725 -3.260 1.00 1.15 H new ATOM 0 HD2 LYS A 26 1.471 2.792 -6.149 1.00 1.64 H new ATOM 0 HD3 LYS A 26 0.140 3.750 -5.531 1.00 1.64 H new ATOM 0 HE2 LYS A 26 2.950 3.916 -4.376 1.00 2.27 H new ATOM 0 HE3 LYS A 26 2.413 4.924 -5.705 1.00 2.27 H new ATOM 0 HZ1 LYS A 26 1.275 6.219 -4.344 1.00 3.58 H new ATOM 0 HZ2 LYS A 26 0.566 4.914 -3.520 1.00 3.58 H new ATOM 0 HZ3 LYS A 26 2.110 5.463 -3.072 1.00 3.58 H new ATOM 376 N LYS A 27 1.578 -1.898 -4.106 1.00 0.41 N ATOM 377 CA LYS A 27 2.082 -2.998 -4.907 1.00 0.51 C ATOM 378 C LYS A 27 1.628 -2.778 -6.346 1.00 0.45 C ATOM 379 O LYS A 27 0.552 -2.216 -6.556 1.00 0.53 O ATOM 380 CB LYS A 27 1.613 -4.343 -4.337 1.00 0.88 C ATOM 381 CG LYS A 27 0.087 -4.502 -4.243 1.00 1.51 C ATOM 382 CD LYS A 27 -0.259 -5.890 -3.681 1.00 1.61 C ATOM 383 CE LYS A 27 -1.760 -6.155 -3.482 1.00 2.81 C ATOM 384 NZ LYS A 27 -2.377 -5.321 -2.426 1.00 4.12 N ATOM 0 H LYS A 27 0.561 -1.822 -4.126 1.00 0.41 H new ATOM 0 HA LYS A 27 3.171 -3.027 -4.884 1.00 0.51 H new ATOM 0 HB2 LYS A 27 2.011 -5.145 -4.959 1.00 0.88 H new ATOM 0 HB3 LYS A 27 2.040 -4.470 -3.342 1.00 0.88 H new ATOM 0 HG2 LYS A 27 -0.330 -3.726 -3.601 1.00 1.51 H new ATOM 0 HG3 LYS A 27 -0.362 -4.376 -5.228 1.00 1.51 H new ATOM 0 HD2 LYS A 27 0.142 -6.648 -4.354 1.00 1.61 H new ATOM 0 HD3 LYS A 27 0.247 -6.014 -2.723 1.00 1.61 H new ATOM 0 HE2 LYS A 27 -2.279 -5.976 -4.423 1.00 2.81 H new ATOM 0 HE3 LYS A 27 -1.904 -7.206 -3.233 1.00 2.81 H new ATOM 0 HZ1 LYS A 27 -3.177 -5.833 -2.003 1.00 4.12 H new ATOM 0 HZ2 LYS A 27 -1.671 -5.113 -1.691 1.00 4.12 H new ATOM 0 HZ3 LYS A 27 -2.716 -4.430 -2.841 1.00 4.12 H new ATOM 398 N TYR A 28 2.436 -3.175 -7.332 1.00 0.43 N ATOM 399 CA TYR A 28 2.103 -2.995 -8.721 1.00 0.47 C ATOM 400 C TYR A 28 2.590 -4.153 -9.580 1.00 0.56 C ATOM 401 O TYR A 28 3.542 -4.845 -9.216 1.00 0.76 O ATOM 402 CB TYR A 28 2.675 -1.662 -9.198 1.00 0.59 C ATOM 403 CG TYR A 28 4.150 -1.368 -8.964 1.00 0.82 C ATOM 404 CD1 TYR A 28 5.155 -2.187 -9.522 1.00 2.27 C ATOM 405 CD2 TYR A 28 4.513 -0.125 -8.414 1.00 1.49 C ATOM 406 CE1 TYR A 28 6.510 -1.845 -9.376 1.00 2.52 C ATOM 407 CE2 TYR A 28 5.869 0.234 -8.299 1.00 1.69 C ATOM 408 CZ TYR A 28 6.867 -0.647 -8.740 1.00 1.59 C ATOM 409 OH TYR A 28 8.177 -0.306 -8.590 1.00 2.02 O ATOM 0 H TYR A 28 3.336 -3.629 -7.176 1.00 0.43 H new ATOM 0 HA TYR A 28 1.018 -2.980 -8.824 1.00 0.47 H new ATOM 0 HB2 TYR A 28 2.491 -1.589 -10.270 1.00 0.59 H new ATOM 0 HB3 TYR A 28 2.101 -0.868 -8.721 1.00 0.59 H new ATOM 0 HD1 TYR A 28 4.881 -3.080 -10.064 1.00 2.27 H new ATOM 0 HD2 TYR A 28 3.747 0.558 -8.078 1.00 1.49 H new ATOM 0 HE1 TYR A 28 7.277 -2.505 -9.754 1.00 2.52 H new ATOM 0 HE2 TYR A 28 6.141 1.188 -7.871 1.00 1.69 H new ATOM 0 HH TYR A 28 8.240 0.556 -8.129 1.00 2.02 H new ATOM 419 N TRP A 29 1.958 -4.321 -10.742 1.00 0.48 N ATOM 420 CA TRP A 29 2.390 -5.242 -11.780 1.00 0.53 C ATOM 421 C TRP A 29 2.145 -4.590 -13.134 1.00 0.64 C ATOM 422 O TRP A 29 1.270 -3.729 -13.250 1.00 0.74 O ATOM 423 CB TRP A 29 1.643 -6.573 -11.654 1.00 0.70 C ATOM 424 CG TRP A 29 0.141 -6.541 -11.612 1.00 0.77 C ATOM 425 CD1 TRP A 29 -0.677 -6.783 -12.663 1.00 1.13 C ATOM 426 CD2 TRP A 29 -0.741 -6.350 -10.461 1.00 0.72 C ATOM 427 NE1 TRP A 29 -1.989 -6.790 -12.242 1.00 1.31 N ATOM 428 CE2 TRP A 29 -2.089 -6.552 -10.885 1.00 1.03 C ATOM 429 CE3 TRP A 29 -0.543 -6.046 -9.095 1.00 0.65 C ATOM 430 CZ2 TRP A 29 -3.174 -6.477 -10.000 1.00 1.10 C ATOM 431 CZ3 TRP A 29 -1.627 -5.946 -8.204 1.00 0.74 C ATOM 432 CH2 TRP A 29 -2.941 -6.166 -8.651 1.00 0.87 C ATOM 0 H TRP A 29 1.113 -3.806 -10.988 1.00 0.48 H new ATOM 0 HA TRP A 29 3.453 -5.459 -11.676 1.00 0.53 H new ATOM 0 HB2 TRP A 29 1.940 -7.202 -12.493 1.00 0.70 H new ATOM 0 HB3 TRP A 29 1.991 -7.066 -10.747 1.00 0.70 H new ATOM 0 HD1 TRP A 29 -0.350 -6.946 -13.679 1.00 1.13 H new ATOM 0 HE1 TRP A 29 -2.787 -6.951 -12.856 1.00 1.31 H new ATOM 0 HE3 TRP A 29 0.460 -5.887 -8.728 1.00 0.65 H new ATOM 0 HZ2 TRP A 29 -4.179 -6.657 -10.353 1.00 1.10 H new ATOM 0 HZ3 TRP A 29 -1.448 -5.698 -7.168 1.00 0.74 H new ATOM 0 HH2 TRP A 29 -3.768 -6.096 -7.960 1.00 0.87 H new ATOM 443 N ARG A 30 2.929 -4.959 -14.153 1.00 0.86 N ATOM 444 CA ARG A 30 2.565 -4.619 -15.520 1.00 0.99 C ATOM 445 C ARG A 30 1.445 -5.546 -15.949 1.00 1.03 C ATOM 446 O ARG A 30 1.392 -6.697 -15.518 1.00 1.10 O ATOM 447 CB ARG A 30 3.745 -4.675 -16.491 1.00 1.18 C ATOM 448 CG ARG A 30 3.316 -4.214 -17.895 1.00 1.91 C ATOM 449 CD ARG A 30 4.498 -4.152 -18.856 1.00 2.88 C ATOM 450 NE ARG A 30 4.054 -3.757 -20.205 1.00 4.20 N ATOM 451 CZ ARG A 30 4.856 -3.738 -21.278 1.00 5.50 C ATOM 452 NH1 ARG A 30 6.140 -4.096 -21.158 1.00 5.81 N ATOM 453 NH2 ARG A 30 4.362 -3.356 -22.459 1.00 6.98 N ATOM 0 H ARG A 30 3.800 -5.481 -14.055 1.00 0.86 H new ATOM 0 HA ARG A 30 2.232 -3.581 -15.545 1.00 0.99 H new ATOM 0 HB2 ARG A 30 4.553 -4.041 -16.126 1.00 1.18 H new ATOM 0 HB3 ARG A 30 4.134 -5.692 -16.540 1.00 1.18 H new ATOM 0 HG2 ARG A 30 2.563 -4.898 -18.288 1.00 1.91 H new ATOM 0 HG3 ARG A 30 2.850 -3.231 -17.828 1.00 1.91 H new ATOM 0 HD2 ARG A 30 5.235 -3.439 -18.487 1.00 2.88 H new ATOM 0 HD3 ARG A 30 4.989 -5.124 -18.900 1.00 2.88 H new ATOM 0 HE ARG A 30 3.080 -3.482 -20.329 1.00 4.20 H new ATOM 0 HH11 ARG A 30 6.507 -4.383 -20.250 1.00 5.81 H new ATOM 0 HH12 ARG A 30 6.752 -4.082 -21.974 1.00 5.81 H new ATOM 0 HH21 ARG A 30 3.383 -3.082 -22.538 1.00 6.98 H new ATOM 0 HH22 ARG A 30 4.964 -3.338 -23.282 1.00 6.98 H new ATOM 528 N THR A 35 0.287 -0.376 -16.126 1.00 1.52 N ATOM 529 CA THR A 35 0.582 -1.110 -14.918 1.00 1.14 C ATOM 530 C THR A 35 -0.631 -0.961 -14.009 1.00 1.06 C ATOM 531 O THR A 35 -1.202 0.128 -13.922 1.00 1.34 O ATOM 532 CB THR A 35 1.900 -0.578 -14.308 1.00 1.42 C ATOM 533 OG1 THR A 35 2.843 -1.619 -14.200 1.00 1.96 O ATOM 534 CG2 THR A 35 1.764 0.070 -12.927 1.00 1.66 C ATOM 0 HA THR A 35 0.748 -2.173 -15.091 1.00 1.14 H new ATOM 0 HB THR A 35 2.221 0.202 -14.998 1.00 1.42 H new ATOM 0 HG1 THR A 35 3.673 -1.270 -13.814 1.00 1.96 H new ATOM 0 HG21 THR A 35 2.742 0.410 -12.587 1.00 1.66 H new ATOM 0 HG22 THR A 35 1.086 0.921 -12.990 1.00 1.66 H new ATOM 0 HG23 THR A 35 1.367 -0.659 -12.220 1.00 1.66 H new ATOM 542 N ILE A 36 -1.020 -2.050 -13.349 1.00 0.81 N ATOM 543 CA ILE A 36 -2.039 -1.996 -12.322 1.00 0.83 C ATOM 544 C ILE A 36 -1.328 -1.628 -11.020 1.00 0.72 C ATOM 545 O ILE A 36 -0.302 -2.227 -10.693 1.00 0.64 O ATOM 546 CB ILE A 36 -2.787 -3.332 -12.223 1.00 0.84 C ATOM 547 CG1 ILE A 36 -3.567 -3.671 -13.508 1.00 1.20 C ATOM 548 CG2 ILE A 36 -3.713 -3.366 -10.996 1.00 1.08 C ATOM 549 CD1 ILE A 36 -4.749 -2.743 -13.803 1.00 2.55 C ATOM 0 H ILE A 36 -0.638 -2.981 -13.514 1.00 0.81 H new ATOM 0 HA ILE A 36 -2.800 -1.251 -12.553 1.00 0.83 H new ATOM 0 HB ILE A 36 -2.026 -4.103 -12.100 1.00 0.84 H new ATOM 0 HG12 ILE A 36 -2.879 -3.641 -14.353 1.00 1.20 H new ATOM 0 HG13 ILE A 36 -3.936 -4.694 -13.434 1.00 1.20 H new ATOM 0 HG21 ILE A 36 -4.228 -4.326 -10.955 1.00 1.08 H new ATOM 0 HG22 ILE A 36 -3.122 -3.233 -10.090 1.00 1.08 H new ATOM 0 HG23 ILE A 36 -4.447 -2.564 -11.072 1.00 1.08 H new ATOM 0 HD11 ILE A 36 -5.237 -3.058 -14.725 1.00 2.55 H new ATOM 0 HD12 ILE A 36 -5.462 -2.790 -12.980 1.00 2.55 H new ATOM 0 HD13 ILE A 36 -4.390 -1.720 -13.914 1.00 2.55 H new ATOM 561 N ILE A 37 -1.863 -0.630 -10.312 1.00 0.81 N ATOM 562 CA ILE A 37 -1.422 -0.196 -8.998 1.00 0.75 C ATOM 563 C ILE A 37 -2.490 -0.673 -8.019 1.00 0.70 C ATOM 564 O ILE A 37 -3.675 -0.473 -8.285 1.00 0.97 O ATOM 565 CB ILE A 37 -1.302 1.344 -8.936 1.00 1.02 C ATOM 566 CG1 ILE A 37 -0.431 1.954 -10.050 1.00 1.07 C ATOM 567 CG2 ILE A 37 -0.802 1.793 -7.555 1.00 1.25 C ATOM 568 CD1 ILE A 37 1.040 1.548 -9.991 1.00 1.77 C ATOM 0 H ILE A 37 -2.650 -0.083 -10.661 1.00 0.81 H new ATOM 0 HA ILE A 37 -0.439 -0.604 -8.762 1.00 0.75 H new ATOM 0 HB ILE A 37 -2.309 1.725 -9.104 1.00 1.02 H new ATOM 0 HG12 ILE A 37 -0.839 1.659 -11.017 1.00 1.07 H new ATOM 0 HG13 ILE A 37 -0.498 3.040 -9.994 1.00 1.07 H new ATOM 0 HG21 ILE A 37 -0.724 2.880 -7.532 1.00 1.25 H new ATOM 0 HG22 ILE A 37 -1.504 1.463 -6.789 1.00 1.25 H new ATOM 0 HG23 ILE A 37 0.177 1.355 -7.363 1.00 1.25 H new ATOM 0 HD11 ILE A 37 1.581 2.021 -10.810 1.00 1.77 H new ATOM 0 HD12 ILE A 37 1.468 1.868 -9.041 1.00 1.77 H new ATOM 0 HD13 ILE A 37 1.122 0.465 -10.080 1.00 1.77 H new ATOM 580 N GLU A 38 -2.080 -1.268 -6.899 1.00 0.52 N ATOM 581 CA GLU A 38 -2.948 -1.632 -5.793 1.00 0.49 C ATOM 582 C GLU A 38 -2.315 -1.058 -4.516 1.00 0.36 C ATOM 583 O GLU A 38 -1.091 -0.915 -4.447 1.00 0.46 O ATOM 584 CB GLU A 38 -3.110 -3.160 -5.773 1.00 0.58 C ATOM 585 CG GLU A 38 -4.490 -3.607 -5.279 1.00 1.24 C ATOM 586 CD GLU A 38 -4.752 -3.088 -3.884 1.00 2.28 C ATOM 587 OE1 GLU A 38 -4.145 -3.669 -2.957 1.00 2.80 O ATOM 588 OE2 GLU A 38 -5.423 -2.040 -3.788 1.00 3.78 O ATOM 0 H GLU A 38 -1.104 -1.515 -6.737 1.00 0.52 H new ATOM 0 HA GLU A 38 -3.953 -1.221 -5.885 1.00 0.49 H new ATOM 0 HB2 GLU A 38 -2.945 -3.551 -6.777 1.00 0.58 H new ATOM 0 HB3 GLU A 38 -2.342 -3.593 -5.132 1.00 0.58 H new ATOM 0 HG2 GLU A 38 -5.261 -3.243 -5.959 1.00 1.24 H new ATOM 0 HG3 GLU A 38 -4.549 -4.695 -5.284 1.00 1.24 H new ATOM 595 N ARG A 39 -3.130 -0.657 -3.540 1.00 0.52 N ATOM 596 CA ARG A 39 -2.750 0.129 -2.384 1.00 0.58 C ATOM 597 C ARG A 39 -3.322 -0.493 -1.119 1.00 0.61 C ATOM 598 O ARG A 39 -4.496 -0.853 -1.088 1.00 0.89 O ATOM 599 CB ARG A 39 -3.378 1.511 -2.531 1.00 0.70 C ATOM 600 CG ARG A 39 -2.834 2.257 -3.725 1.00 1.28 C ATOM 601 CD ARG A 39 -3.503 3.619 -3.673 1.00 1.22 C ATOM 602 NE ARG A 39 -2.930 4.495 -4.665 1.00 1.49 N ATOM 603 CZ ARG A 39 -3.029 4.450 -5.998 1.00 1.82 C ATOM 604 NH1 ARG A 39 -3.726 3.484 -6.604 1.00 2.26 N ATOM 605 NH2 ARG A 39 -2.427 5.419 -6.689 1.00 2.39 N ATOM 0 H ARG A 39 -4.123 -0.888 -3.542 1.00 0.52 H new ATOM 0 HA ARG A 39 -1.663 0.176 -2.319 1.00 0.58 H new ATOM 0 HB2 ARG A 39 -4.459 1.409 -2.629 1.00 0.70 H new ATOM 0 HB3 ARG A 39 -3.193 2.091 -1.627 1.00 0.70 H new ATOM 0 HG2 ARG A 39 -1.749 2.348 -3.673 1.00 1.28 H new ATOM 0 HG3 ARG A 39 -3.067 1.738 -4.655 1.00 1.28 H new ATOM 0 HD2 ARG A 39 -4.574 3.513 -3.846 1.00 1.22 H new ATOM 0 HD3 ARG A 39 -3.382 4.054 -2.681 1.00 1.22 H new ATOM 0 HE ARG A 39 -2.367 5.261 -4.296 1.00 1.49 H new ATOM 0 HH11 ARG A 39 -4.192 2.767 -6.049 1.00 2.26 H new ATOM 0 HH12 ARG A 39 -3.792 3.464 -7.622 1.00 2.26 H new ATOM 0 HH21 ARG A 39 -1.917 6.154 -6.199 1.00 2.39 H new ATOM 0 HH22 ARG A 39 -2.476 5.425 -7.708 1.00 2.39 H new ATOM 619 N GLY A 40 -2.539 -0.550 -0.042 1.00 0.47 N ATOM 620 CA GLY A 40 -3.088 -0.988 1.226 1.00 0.47 C ATOM 621 C GLY A 40 -2.315 -0.411 2.399 1.00 0.48 C ATOM 622 O GLY A 40 -1.295 0.256 2.228 1.00 0.43 O ATOM 0 H GLY A 40 -1.549 -0.304 -0.027 1.00 0.47 H new ATOM 0 HA2 GLY A 40 -4.133 -0.686 1.294 1.00 0.47 H new ATOM 0 HA3 GLY A 40 -3.067 -2.077 1.276 1.00 0.47 H new ATOM 626 N CYS A 41 -2.835 -0.671 3.598 1.00 0.64 N ATOM 627 CA CYS A 41 -2.202 -0.306 4.847 1.00 0.57 C ATOM 628 C CYS A 41 -1.083 -1.282 5.176 1.00 0.66 C ATOM 629 O CYS A 41 -1.043 -2.382 4.628 1.00 0.77 O ATOM 630 CB CYS A 41 -3.252 -0.330 5.956 1.00 0.45 C ATOM 631 SG CYS A 41 -3.384 -1.879 6.873 1.00 1.16 S ATOM 0 H CYS A 41 -3.726 -1.151 3.722 1.00 0.64 H new ATOM 0 HA CYS A 41 -1.775 0.693 4.760 1.00 0.57 H new ATOM 0 HB2 CYS A 41 -3.028 0.471 6.661 1.00 0.45 H new ATOM 0 HB3 CYS A 41 -4.224 -0.105 5.516 1.00 0.45 H new ATOM 636 N GLY A 42 -0.215 -0.905 6.111 1.00 0.62 N ATOM 637 CA GLY A 42 0.739 -1.842 6.667 1.00 0.56 C ATOM 638 C GLY A 42 1.923 -2.052 5.731 1.00 0.44 C ATOM 639 O GLY A 42 2.198 -1.200 4.883 1.00 0.46 O ATOM 0 H GLY A 42 -0.157 0.039 6.494 1.00 0.62 H new ATOM 0 HA2 GLY A 42 1.095 -1.473 7.629 1.00 0.56 H new ATOM 0 HA3 GLY A 42 0.247 -2.797 6.854 1.00 0.56 H new ATOM 643 N CYS A 43 2.626 -3.180 5.879 1.00 0.41 N ATOM 644 CA CYS A 43 3.725 -3.553 4.989 1.00 0.37 C ATOM 645 C CYS A 43 3.864 -5.079 4.835 1.00 0.39 C ATOM 646 O CYS A 43 4.797 -5.673 5.375 1.00 0.45 O ATOM 647 CB CYS A 43 5.030 -2.916 5.479 1.00 0.38 C ATOM 648 SG CYS A 43 6.416 -3.145 4.341 1.00 0.87 S ATOM 0 H CYS A 43 2.447 -3.858 6.620 1.00 0.41 H new ATOM 0 HA CYS A 43 3.497 -3.169 3.995 1.00 0.37 H new ATOM 0 HB2 CYS A 43 4.869 -1.849 5.633 1.00 0.38 H new ATOM 0 HB3 CYS A 43 5.291 -3.342 6.448 1.00 0.38 H new ATOM 653 N PRO A 44 2.944 -5.737 4.109 1.00 0.41 N ATOM 654 CA PRO A 44 3.000 -7.168 3.836 1.00 0.43 C ATOM 655 C PRO A 44 3.953 -7.472 2.667 1.00 0.43 C ATOM 656 O PRO A 44 4.566 -6.569 2.102 1.00 0.49 O ATOM 657 CB PRO A 44 1.554 -7.539 3.488 1.00 0.53 C ATOM 658 CG PRO A 44 1.067 -6.290 2.754 1.00 0.53 C ATOM 659 CD PRO A 44 1.739 -5.159 3.535 1.00 0.49 C ATOM 0 HA PRO A 44 3.383 -7.741 4.681 1.00 0.43 H new ATOM 0 HB2 PRO A 44 1.502 -8.427 2.858 1.00 0.53 H new ATOM 0 HB3 PRO A 44 0.961 -7.745 4.379 1.00 0.53 H new ATOM 0 HG2 PRO A 44 1.367 -6.293 1.706 1.00 0.53 H new ATOM 0 HG3 PRO A 44 -0.020 -6.206 2.774 1.00 0.53 H new ATOM 0 HD2 PRO A 44 1.980 -4.321 2.881 1.00 0.49 H new ATOM 0 HD3 PRO A 44 1.080 -4.776 4.314 1.00 0.49 H new ATOM 667 N LYS A 45 4.049 -8.751 2.283 1.00 0.67 N ATOM 668 CA LYS A 45 4.769 -9.223 1.101 1.00 0.76 C ATOM 669 C LYS A 45 3.765 -9.540 -0.013 1.00 0.90 C ATOM 670 O LYS A 45 2.556 -9.538 0.207 1.00 1.12 O ATOM 671 CB LYS A 45 5.615 -10.444 1.503 1.00 0.95 C ATOM 672 CG LYS A 45 6.544 -11.084 0.454 1.00 1.02 C ATOM 673 CD LYS A 45 7.586 -10.137 -0.169 1.00 2.23 C ATOM 674 CE LYS A 45 8.604 -9.638 0.868 1.00 2.88 C ATOM 675 NZ LYS A 45 9.681 -8.834 0.253 1.00 3.97 N ATOM 0 H LYS A 45 3.611 -9.509 2.807 1.00 0.67 H new ATOM 0 HA LYS A 45 5.443 -8.459 0.714 1.00 0.76 H new ATOM 0 HB2 LYS A 45 6.230 -10.153 2.354 1.00 0.95 H new ATOM 0 HB3 LYS A 45 4.932 -11.217 1.854 1.00 0.95 H new ATOM 0 HG2 LYS A 45 7.068 -11.919 0.919 1.00 1.02 H new ATOM 0 HG3 LYS A 45 5.930 -11.499 -0.346 1.00 1.02 H new ATOM 0 HD2 LYS A 45 8.111 -10.654 -0.972 1.00 2.23 H new ATOM 0 HD3 LYS A 45 7.078 -9.284 -0.618 1.00 2.23 H new ATOM 0 HE2 LYS A 45 8.090 -9.039 1.620 1.00 2.88 H new ATOM 0 HE3 LYS A 45 9.041 -10.492 1.385 1.00 2.88 H new ATOM 0 HZ1 LYS A 45 10.344 -8.519 0.990 1.00 3.97 H new ATOM 0 HZ2 LYS A 45 10.190 -9.412 -0.446 1.00 3.97 H new ATOM 0 HZ3 LYS A 45 9.268 -8.004 -0.219 1.00 3.97 H new ATOM 689 N VAL A 46 4.285 -9.800 -1.214 1.00 0.91 N ATOM 690 CA VAL A 46 3.532 -10.106 -2.424 1.00 1.02 C ATOM 691 C VAL A 46 4.232 -11.224 -3.201 1.00 1.15 C ATOM 692 O VAL A 46 5.372 -11.574 -2.891 1.00 1.18 O ATOM 693 CB VAL A 46 3.377 -8.843 -3.291 1.00 0.96 C ATOM 694 CG1 VAL A 46 2.486 -7.813 -2.594 1.00 1.16 C ATOM 695 CG2 VAL A 46 4.724 -8.200 -3.646 1.00 0.83 C ATOM 0 H VAL A 46 5.293 -9.802 -1.373 1.00 0.91 H new ATOM 0 HA VAL A 46 2.534 -10.449 -2.149 1.00 1.02 H new ATOM 0 HB VAL A 46 2.909 -9.165 -4.221 1.00 0.96 H new ATOM 0 HG11 VAL A 46 2.390 -6.929 -3.224 1.00 1.16 H new ATOM 0 HG12 VAL A 46 1.500 -8.243 -2.420 1.00 1.16 H new ATOM 0 HG13 VAL A 46 2.932 -7.532 -1.640 1.00 1.16 H new ATOM 0 HG21 VAL A 46 4.554 -7.314 -4.258 1.00 0.83 H new ATOM 0 HG22 VAL A 46 5.244 -7.915 -2.731 1.00 0.83 H new ATOM 0 HG23 VAL A 46 5.333 -8.913 -4.202 1.00 0.83 H new ATOM 705 N LYS A 47 3.543 -11.772 -4.208 1.00 1.31 N ATOM 706 CA LYS A 47 4.081 -12.783 -5.111 1.00 1.49 C ATOM 707 C LYS A 47 5.250 -12.200 -5.922 1.00 1.22 C ATOM 708 O LYS A 47 5.352 -10.980 -6.044 1.00 0.94 O ATOM 709 CB LYS A 47 2.942 -13.328 -5.994 1.00 1.74 C ATOM 710 CG LYS A 47 2.365 -12.311 -6.991 1.00 3.31 C ATOM 711 CD LYS A 47 1.217 -12.941 -7.798 1.00 4.19 C ATOM 712 CE LYS A 47 0.663 -11.948 -8.833 1.00 5.88 C ATOM 713 NZ LYS A 47 -0.416 -12.526 -9.660 1.00 6.99 N ATOM 0 H LYS A 47 2.578 -11.517 -4.418 1.00 1.31 H new ATOM 0 HA LYS A 47 4.488 -13.623 -4.548 1.00 1.49 H new ATOM 0 HB2 LYS A 47 3.310 -14.192 -6.548 1.00 1.74 H new ATOM 0 HB3 LYS A 47 2.138 -13.682 -5.349 1.00 1.74 H new ATOM 0 HG2 LYS A 47 2.003 -11.433 -6.456 1.00 3.31 H new ATOM 0 HG3 LYS A 47 3.149 -11.971 -7.667 1.00 3.31 H new ATOM 0 HD2 LYS A 47 1.573 -13.839 -8.304 1.00 4.19 H new ATOM 0 HD3 LYS A 47 0.420 -13.251 -7.122 1.00 4.19 H new ATOM 0 HE2 LYS A 47 0.286 -11.065 -8.317 1.00 5.88 H new ATOM 0 HE3 LYS A 47 1.474 -11.616 -9.482 1.00 5.88 H new ATOM 0 HZ1 LYS A 47 -0.752 -11.814 -10.340 1.00 6.99 H new ATOM 0 HZ2 LYS A 47 -0.053 -13.353 -10.176 1.00 6.99 H new ATOM 0 HZ3 LYS A 47 -1.204 -12.819 -9.048 1.00 6.99 H new ATOM 727 N PRO A 48 6.143 -13.034 -6.480 1.00 1.38 N ATOM 728 CA PRO A 48 7.271 -12.536 -7.247 1.00 1.29 C ATOM 729 C PRO A 48 6.785 -11.912 -8.559 1.00 1.02 C ATOM 730 O PRO A 48 5.664 -12.158 -9.002 1.00 1.00 O ATOM 731 CB PRO A 48 8.189 -13.744 -7.455 1.00 1.64 C ATOM 732 CG PRO A 48 7.230 -14.932 -7.413 1.00 1.85 C ATOM 733 CD PRO A 48 6.135 -14.488 -6.442 1.00 1.71 C ATOM 0 HA PRO A 48 7.814 -11.740 -6.737 1.00 1.29 H new ATOM 0 HB2 PRO A 48 8.717 -13.688 -8.407 1.00 1.64 H new ATOM 0 HB3 PRO A 48 8.946 -13.812 -6.674 1.00 1.64 H new ATOM 0 HG2 PRO A 48 6.823 -15.152 -8.400 1.00 1.85 H new ATOM 0 HG3 PRO A 48 7.729 -15.836 -7.065 1.00 1.85 H new ATOM 0 HD2 PRO A 48 5.164 -14.882 -6.740 1.00 1.71 H new ATOM 0 HD3 PRO A 48 6.332 -14.855 -5.435 1.00 1.71 H new ATOM 741 N GLY A 49 7.632 -11.078 -9.172 1.00 0.90 N ATOM 742 CA GLY A 49 7.310 -10.359 -10.394 1.00 0.69 C ATOM 743 C GLY A 49 6.214 -9.306 -10.193 1.00 0.59 C ATOM 744 O GLY A 49 5.556 -8.908 -11.150 1.00 0.93 O ATOM 0 H GLY A 49 8.571 -10.886 -8.823 1.00 0.90 H new ATOM 0 HA2 GLY A 49 8.209 -9.873 -10.772 1.00 0.69 H new ATOM 0 HA3 GLY A 49 6.989 -11.070 -11.155 1.00 0.69 H new ATOM 748 N VAL A 50 6.037 -8.837 -8.953 1.00 0.51 N ATOM 749 CA VAL A 50 5.105 -7.787 -8.572 1.00 0.50 C ATOM 750 C VAL A 50 5.879 -6.875 -7.627 1.00 0.54 C ATOM 751 O VAL A 50 6.263 -7.311 -6.542 1.00 0.71 O ATOM 752 CB VAL A 50 3.880 -8.414 -7.882 1.00 0.58 C ATOM 753 CG1 VAL A 50 2.881 -7.364 -7.390 1.00 0.69 C ATOM 754 CG2 VAL A 50 3.157 -9.356 -8.851 1.00 0.67 C ATOM 0 H VAL A 50 6.565 -9.199 -8.159 1.00 0.51 H new ATOM 0 HA VAL A 50 4.731 -7.224 -9.427 1.00 0.50 H new ATOM 0 HB VAL A 50 4.255 -8.960 -7.016 1.00 0.58 H new ATOM 0 HG11 VAL A 50 2.037 -7.861 -6.912 1.00 0.69 H new ATOM 0 HG12 VAL A 50 3.369 -6.706 -6.671 1.00 0.69 H new ATOM 0 HG13 VAL A 50 2.524 -6.777 -8.236 1.00 0.69 H new ATOM 0 HG21 VAL A 50 2.292 -9.795 -8.354 1.00 0.67 H new ATOM 0 HG22 VAL A 50 2.827 -8.795 -9.726 1.00 0.67 H new ATOM 0 HG23 VAL A 50 3.837 -10.149 -9.163 1.00 0.67 H new ATOM 764 N GLY A 51 6.169 -5.637 -8.035 1.00 0.60 N ATOM 765 CA GLY A 51 6.889 -4.725 -7.179 1.00 0.72 C ATOM 766 C GLY A 51 6.003 -4.273 -6.034 1.00 0.54 C ATOM 767 O GLY A 51 4.775 -4.284 -6.130 1.00 0.46 O ATOM 0 H GLY A 51 5.914 -5.257 -8.946 1.00 0.60 H new ATOM 0 HA2 GLY A 51 7.783 -5.211 -6.787 1.00 0.72 H new ATOM 0 HA3 GLY A 51 7.222 -3.861 -7.754 1.00 0.72 H new ATOM 771 N ILE A 52 6.661 -3.835 -4.967 1.00 0.66 N ATOM 772 CA ILE A 52 6.044 -3.381 -3.731 1.00 0.48 C ATOM 773 C ILE A 52 6.917 -2.307 -3.096 1.00 0.66 C ATOM 774 O ILE A 52 8.141 -2.388 -3.176 1.00 1.10 O ATOM 775 CB ILE A 52 5.767 -4.558 -2.771 1.00 0.62 C ATOM 776 CG1 ILE A 52 5.237 -4.017 -1.430 1.00 0.60 C ATOM 777 CG2 ILE A 52 7.012 -5.432 -2.548 1.00 1.01 C ATOM 778 CD1 ILE A 52 4.420 -5.047 -0.653 1.00 1.79 C ATOM 0 H ILE A 52 7.679 -3.785 -4.940 1.00 0.66 H new ATOM 0 HA ILE A 52 5.072 -2.942 -3.955 1.00 0.48 H new ATOM 0 HB ILE A 52 5.013 -5.196 -3.232 1.00 0.62 H new ATOM 0 HG12 ILE A 52 6.078 -3.692 -0.818 1.00 0.60 H new ATOM 0 HG13 ILE A 52 4.620 -3.138 -1.617 1.00 0.60 H new ATOM 0 HG21 ILE A 52 6.767 -6.246 -1.866 1.00 1.01 H new ATOM 0 HG22 ILE A 52 7.343 -5.844 -3.501 1.00 1.01 H new ATOM 0 HG23 ILE A 52 7.810 -4.826 -2.118 1.00 1.01 H new ATOM 0 HD11 ILE A 52 4.074 -4.607 0.282 1.00 1.79 H new ATOM 0 HD12 ILE A 52 3.561 -5.354 -1.249 1.00 1.79 H new ATOM 0 HD13 ILE A 52 5.041 -5.916 -0.437 1.00 1.79 H new ATOM 790 N HIS A 53 6.297 -1.285 -2.496 1.00 0.38 N ATOM 791 CA HIS A 53 6.952 -0.230 -1.793 1.00 0.32 C ATOM 792 C HIS A 53 6.094 0.202 -0.610 1.00 0.34 C ATOM 793 O HIS A 53 4.938 0.569 -0.813 1.00 0.76 O ATOM 794 CB HIS A 53 7.165 0.926 -2.751 1.00 0.49 C ATOM 795 CG HIS A 53 6.085 1.409 -3.684 1.00 2.43 C ATOM 796 ND1 HIS A 53 5.943 2.747 -4.016 1.00 3.45 N ATOM 797 CD2 HIS A 53 5.484 0.677 -4.670 1.00 4.59 C ATOM 798 CE1 HIS A 53 5.264 2.821 -5.170 1.00 5.52 C ATOM 799 NE2 HIS A 53 4.945 1.575 -5.568 1.00 6.26 N ATOM 0 H HIS A 53 5.282 -1.187 -2.500 1.00 0.38 H new ATOM 0 HA HIS A 53 7.917 -0.565 -1.412 1.00 0.32 H new ATOM 0 HB2 HIS A 53 7.462 1.783 -2.146 1.00 0.49 H new ATOM 0 HB3 HIS A 53 8.021 0.663 -3.373 1.00 0.49 H new ATOM 0 HD2 HIS A 53 5.440 -0.400 -4.734 1.00 4.59 H new ATOM 0 HE1 HIS A 53 5.014 3.731 -5.694 1.00 5.52 H new ATOM 0 HE2 HIS A 53 4.397 1.335 -6.394 1.00 6.26 H new ATOM 808 N CYS A 54 6.675 0.173 0.591 1.00 0.30 N ATOM 809 CA CYS A 54 6.053 0.605 1.838 1.00 0.30 C ATOM 810 C CYS A 54 6.542 2.015 2.184 1.00 0.32 C ATOM 811 O CYS A 54 7.618 2.415 1.739 1.00 0.36 O ATOM 812 CB CYS A 54 6.384 -0.390 2.957 1.00 0.53 C ATOM 813 SG CYS A 54 5.859 -2.093 2.635 1.00 1.24 S ATOM 0 H CYS A 54 7.628 -0.165 0.724 1.00 0.30 H new ATOM 0 HA CYS A 54 4.969 0.633 1.724 1.00 0.30 H new ATOM 0 HB2 CYS A 54 7.461 -0.382 3.125 1.00 0.53 H new ATOM 0 HB3 CYS A 54 5.915 -0.048 3.879 1.00 0.53 H new ATOM 818 N CYS A 55 5.761 2.776 2.956 1.00 0.44 N ATOM 819 CA CYS A 55 6.062 4.136 3.383 1.00 0.60 C ATOM 820 C CYS A 55 5.318 4.431 4.686 1.00 0.63 C ATOM 821 O CYS A 55 4.452 3.652 5.085 1.00 0.53 O ATOM 822 CB CYS A 55 5.717 5.134 2.275 1.00 0.69 C ATOM 823 SG CYS A 55 4.032 5.067 1.605 1.00 0.62 S ATOM 0 H CYS A 55 4.865 2.443 3.313 1.00 0.44 H new ATOM 0 HA CYS A 55 7.130 4.239 3.575 1.00 0.60 H new ATOM 0 HB2 CYS A 55 5.890 6.140 2.658 1.00 0.69 H new ATOM 0 HB3 CYS A 55 6.416 4.982 1.452 1.00 0.69 H new ATOM 828 N GLN A 56 5.706 5.515 5.374 1.00 0.84 N ATOM 829 CA GLN A 56 5.514 5.645 6.824 1.00 0.82 C ATOM 830 C GLN A 56 4.705 6.874 7.264 1.00 0.71 C ATOM 831 O GLN A 56 4.620 7.147 8.461 1.00 0.82 O ATOM 832 CB GLN A 56 6.897 5.560 7.505 1.00 1.15 C ATOM 833 CG GLN A 56 6.910 5.194 9.003 1.00 1.65 C ATOM 834 CD GLN A 56 6.539 3.737 9.249 1.00 2.50 C ATOM 835 OE1 GLN A 56 5.255 3.408 9.184 1.00 2.91 O flip ATOM 836 NE2 GLN A 56 7.407 2.908 9.501 1.00 4.28 N flip ATOM 0 H GLN A 56 6.159 6.321 4.943 1.00 0.84 H new ATOM 0 HA GLN A 56 4.884 4.818 7.151 1.00 0.82 H new ATOM 0 HB2 GLN A 56 7.495 4.823 6.969 1.00 1.15 H new ATOM 0 HB3 GLN A 56 7.395 6.522 7.385 1.00 1.15 H new ATOM 0 HG2 GLN A 56 7.901 5.388 9.413 1.00 1.65 H new ATOM 0 HG3 GLN A 56 6.213 5.839 9.538 1.00 1.65 H new ATOM 0 HE21 GLN A 56 8.386 3.192 9.544 1.00 4.28 H new ATOM 0 HE22 GLN A 56 7.150 1.935 9.667 1.00 4.28 H new ATOM 845 N SER A 57 4.065 7.598 6.344 1.00 0.82 N ATOM 846 CA SER A 57 3.202 8.725 6.682 1.00 0.70 C ATOM 847 C SER A 57 1.750 8.364 6.381 1.00 0.51 C ATOM 848 O SER A 57 1.459 7.597 5.461 1.00 0.60 O ATOM 849 CB SER A 57 3.692 10.040 6.056 1.00 0.90 C ATOM 850 OG SER A 57 3.894 9.955 4.666 1.00 2.18 O ATOM 0 H SER A 57 4.132 7.417 5.342 1.00 0.82 H new ATOM 0 HA SER A 57 3.255 8.921 7.753 1.00 0.70 H new ATOM 0 HB2 SER A 57 2.965 10.825 6.263 1.00 0.90 H new ATOM 0 HB3 SER A 57 4.626 10.336 6.534 1.00 0.90 H new ATOM 0 HG SER A 57 4.203 10.821 4.327 1.00 2.18 H new ATOM 856 N ASP A 58 0.832 8.899 7.184 1.00 0.44 N ATOM 857 CA ASP A 58 -0.588 8.837 6.900 1.00 0.50 C ATOM 858 C ASP A 58 -0.796 9.266 5.445 1.00 0.54 C ATOM 859 O ASP A 58 -0.228 10.260 4.998 1.00 0.67 O ATOM 860 CB ASP A 58 -1.379 9.720 7.884 1.00 0.58 C ATOM 861 CG ASP A 58 -0.671 11.027 8.207 1.00 1.80 C ATOM 862 OD1 ASP A 58 0.391 10.909 8.872 1.00 2.92 O ATOM 863 OD2 ASP A 58 -1.200 12.083 7.812 1.00 3.09 O ATOM 0 H ASP A 58 1.059 9.387 8.050 1.00 0.44 H new ATOM 0 HA ASP A 58 -0.962 7.822 7.031 1.00 0.50 H new ATOM 0 HB2 ASP A 58 -2.359 9.939 7.461 1.00 0.58 H new ATOM 0 HB3 ASP A 58 -1.547 9.166 8.807 1.00 0.58 H new ATOM 868 N LYS A 59 -1.550 8.464 4.691 1.00 0.51 N ATOM 869 CA LYS A 59 -1.906 8.729 3.305 1.00 0.58 C ATOM 870 C LYS A 59 -0.704 8.716 2.344 1.00 0.58 C ATOM 871 O LYS A 59 -0.845 9.140 1.197 1.00 0.84 O ATOM 872 CB LYS A 59 -2.692 10.049 3.208 1.00 0.71 C ATOM 873 CG LYS A 59 -3.927 10.089 4.119 1.00 0.94 C ATOM 874 CD LYS A 59 -4.660 11.437 4.024 1.00 1.06 C ATOM 875 CE LYS A 59 -5.190 11.721 2.608 1.00 2.13 C ATOM 876 NZ LYS A 59 -6.047 12.922 2.551 1.00 3.07 N ATOM 0 H LYS A 59 -1.938 7.589 5.042 1.00 0.51 H new ATOM 0 HA LYS A 59 -2.542 7.906 2.978 1.00 0.58 H new ATOM 0 HB2 LYS A 59 -2.032 10.877 3.466 1.00 0.71 H new ATOM 0 HB3 LYS A 59 -3.006 10.202 2.175 1.00 0.71 H new ATOM 0 HG2 LYS A 59 -4.608 9.284 3.844 1.00 0.94 H new ATOM 0 HG3 LYS A 59 -3.624 9.911 5.151 1.00 0.94 H new ATOM 0 HD2 LYS A 59 -5.492 11.445 4.728 1.00 1.06 H new ATOM 0 HD3 LYS A 59 -3.982 12.237 4.322 1.00 1.06 H new ATOM 0 HE2 LYS A 59 -4.348 11.848 1.928 1.00 2.13 H new ATOM 0 HE3 LYS A 59 -5.756 10.858 2.257 1.00 2.13 H new ATOM 0 HZ1 LYS A 59 -6.377 13.067 1.575 1.00 3.07 H new ATOM 0 HZ2 LYS A 59 -6.867 12.794 3.178 1.00 3.07 H new ATOM 0 HZ3 LYS A 59 -5.502 13.752 2.859 1.00 3.07 H new ATOM 890 N CYS A 60 0.462 8.205 2.759 1.00 0.46 N ATOM 891 CA CYS A 60 1.652 8.209 1.908 1.00 0.52 C ATOM 892 C CYS A 60 1.444 7.433 0.609 1.00 0.63 C ATOM 893 O CYS A 60 1.943 7.824 -0.444 1.00 0.86 O ATOM 894 CB CYS A 60 2.862 7.679 2.677 1.00 0.50 C ATOM 895 SG CYS A 60 2.886 5.927 3.097 1.00 0.48 S ATOM 0 H CYS A 60 0.604 7.785 3.678 1.00 0.46 H new ATOM 0 HA CYS A 60 1.843 9.244 1.625 1.00 0.52 H new ATOM 0 HB2 CYS A 60 3.754 7.895 2.089 1.00 0.50 H new ATOM 0 HB3 CYS A 60 2.946 8.247 3.603 1.00 0.50 H new ATOM 900 N ASN A 61 0.696 6.330 0.652 1.00 0.53 N ATOM 901 CA ASN A 61 0.580 5.427 -0.487 1.00 0.62 C ATOM 902 C ASN A 61 -0.415 5.891 -1.564 1.00 0.77 C ATOM 903 O ASN A 61 -0.906 5.040 -2.307 1.00 0.97 O ATOM 904 CB ASN A 61 0.278 3.998 -0.013 1.00 0.52 C ATOM 905 CG ASN A 61 -1.137 3.841 0.536 1.00 0.48 C ATOM 906 OD1 ASN A 61 -1.702 4.785 1.083 1.00 0.53 O ATOM 907 ND2 ASN A 61 -1.704 2.647 0.426 1.00 0.47 N ATOM 0 H ASN A 61 0.159 6.042 1.470 1.00 0.53 H new ATOM 0 HA ASN A 61 1.551 5.439 -0.982 1.00 0.62 H new ATOM 0 HB2 ASN A 61 0.418 3.308 -0.845 1.00 0.52 H new ATOM 0 HB3 ASN A 61 0.995 3.717 0.759 1.00 0.52 H new ATOM 0 HD21 ASN A 61 -2.639 2.490 0.802 1.00 0.47 H new ATOM 0 HD22 ASN A 61 -1.205 1.886 -0.035 1.00 0.47 H new ATOM 914 N TYR A 62 -0.615 7.204 -1.736 1.00 0.98 N ATOM 915 CA TYR A 62 -1.580 7.810 -2.654 1.00 1.27 C ATOM 916 C TYR A 62 -1.508 7.305 -4.093 1.00 1.68 C ATOM 917 O TYR A 62 -2.567 7.044 -4.647 1.00 3.10 O ATOM 918 CB TYR A 62 -1.387 9.329 -2.680 1.00 1.23 C ATOM 919 CG TYR A 62 -2.429 10.195 -3.374 1.00 1.45 C ATOM 920 CD1 TYR A 62 -3.766 9.782 -3.518 1.00 2.60 C ATOM 921 CD2 TYR A 62 -2.028 11.437 -3.901 1.00 1.99 C ATOM 922 CE1 TYR A 62 -4.683 10.587 -4.213 1.00 2.79 C ATOM 923 CE2 TYR A 62 -2.949 12.248 -4.586 1.00 2.23 C ATOM 924 CZ TYR A 62 -4.276 11.820 -4.745 1.00 2.04 C ATOM 925 OH TYR A 62 -5.182 12.596 -5.400 1.00 2.41 O ATOM 0 H TYR A 62 -0.084 7.901 -1.215 1.00 0.98 H new ATOM 0 HA TYR A 62 -2.556 7.520 -2.265 1.00 1.27 H new ATOM 0 HB2 TYR A 62 -1.312 9.669 -1.647 1.00 1.23 H new ATOM 0 HB3 TYR A 62 -0.425 9.530 -3.152 1.00 1.23 H new ATOM 0 HD1 TYR A 62 -4.088 8.843 -3.093 1.00 2.60 H new ATOM 0 HD2 TYR A 62 -1.007 11.768 -3.778 1.00 1.99 H new ATOM 0 HE1 TYR A 62 -5.704 10.256 -4.338 1.00 2.79 H new ATOM 0 HE2 TYR A 62 -2.636 13.200 -4.990 1.00 2.23 H new ATOM 0 HH TYR A 62 -4.747 13.418 -5.708 1.00 2.41 H new