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 4 TYR OH : rot -112:sc= 2.1 USER MOD Set 1.2: A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ -159:sc= 1.28 (180deg=1.22) USER MOD Single : A 5 ASN :FLIP amide:sc= -0.442 F(o=-1.9,f=-0.44) USER MOD Single : A 6 HIS : no HD1:sc= -1.16 K(o=-1.2,f=-2.1!) USER MOD Single : A 7 GLN : amide:sc= -0.034 X(o=-0.034,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.213 K(o=-0.21,f=-1.1) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0425 USER MOD Single : A 25 TYR OH : rot 0:sc= 1.23 USER MOD Single : A 26 LYS NZ :NH3+ -136:sc= -2.67 (180deg=-4.05!) USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= -0.66 (180deg=-2.22) USER MOD Single : A 28 TYR OH : rot 20:sc= 1.12 USER MOD Single : A 35 THR OG1 : rot -35:sc= 0.45 USER MOD Single : A 45 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.059) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HE2:sc= -0.0997 X(o=-0.1,f=-0.15) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 57 SER OG : rot 180:sc= -0.16 USER MOD Single : A 59 LYS NZ :NH3+ 144:sc= -0.214 (180deg=-1.74!) USER MOD Single : A 61 ASN : amide:sc= 1.34 K(o=1.3,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.050 4.508 11.970 1.00 0.63 N ATOM 2 CA ARG A 1 -3.352 5.168 10.851 1.00 0.53 C ATOM 3 C ARG A 1 -4.365 5.399 9.729 1.00 0.40 C ATOM 4 O ARG A 1 -5.410 4.758 9.763 1.00 0.53 O ATOM 5 CB ARG A 1 -2.172 4.287 10.402 1.00 0.71 C ATOM 6 CG ARG A 1 -1.286 4.841 9.283 1.00 1.39 C ATOM 7 CD ARG A 1 -0.527 6.095 9.737 1.00 0.72 C ATOM 8 NE ARG A 1 0.905 5.837 9.911 1.00 0.86 N ATOM 9 CZ ARG A 1 1.817 6.755 10.251 1.00 1.78 C ATOM 10 NH1 ARG A 1 1.434 7.979 10.617 1.00 2.56 N ATOM 11 NH2 ARG A 1 3.107 6.417 10.175 1.00 2.08 N ATOM 0 H1 ARG A 1 -3.514 4.655 12.849 1.00 0.63 H new ATOM 0 H2 ARG A 1 -5.002 4.914 12.073 1.00 0.63 H new ATOM 0 H3 ARG A 1 -4.127 3.489 11.778 1.00 0.63 H new ATOM 0 HA ARG A 1 -2.942 6.133 11.147 1.00 0.53 H new ATOM 0 HB2 ARG A 1 -1.542 4.094 11.270 1.00 0.71 H new ATOM 0 HB3 ARG A 1 -2.570 3.326 10.077 1.00 0.71 H new ATOM 0 HG2 ARG A 1 -0.575 4.077 8.969 1.00 1.39 H new ATOM 0 HG3 ARG A 1 -1.901 5.080 8.415 1.00 1.39 H new ATOM 0 HD2 ARG A 1 -0.666 6.888 9.003 1.00 0.72 H new ATOM 0 HD3 ARG A 1 -0.948 6.453 10.677 1.00 0.72 H new ATOM 0 HE ARG A 1 1.232 4.883 9.761 1.00 0.86 H new ATOM 0 HH11 ARG A 1 0.443 8.218 10.638 1.00 2.56 H new ATOM 0 HH12 ARG A 1 2.132 8.676 10.875 1.00 2.56 H new ATOM 0 HH21 ARG A 1 3.372 5.482 9.865 1.00 2.08 H new ATOM 0 HH22 ARG A 1 3.827 7.094 10.427 1.00 2.08 H new ATOM 25 N ILE A 2 -4.096 6.306 8.782 1.00 0.35 N ATOM 26 CA ILE A 2 -4.921 6.516 7.593 1.00 0.34 C ATOM 27 C ILE A 2 -4.068 6.166 6.371 1.00 0.44 C ATOM 28 O ILE A 2 -2.923 6.617 6.284 1.00 0.54 O ATOM 29 CB ILE A 2 -5.405 7.979 7.516 1.00 0.48 C ATOM 30 CG1 ILE A 2 -6.051 8.499 8.816 1.00 0.67 C ATOM 31 CG2 ILE A 2 -6.362 8.170 6.329 1.00 0.56 C ATOM 32 CD1 ILE A 2 -7.342 7.780 9.225 1.00 1.24 C ATOM 0 H ILE A 2 -3.285 6.923 8.824 1.00 0.35 H new ATOM 0 HA ILE A 2 -5.808 5.884 7.632 1.00 0.34 H new ATOM 0 HB ILE A 2 -4.507 8.579 7.367 1.00 0.48 H new ATOM 0 HG12 ILE A 2 -5.328 8.407 9.626 1.00 0.67 H new ATOM 0 HG13 ILE A 2 -6.265 9.561 8.699 1.00 0.67 H new ATOM 0 HG21 ILE A 2 -6.692 9.208 6.291 1.00 0.56 H new ATOM 0 HG22 ILE A 2 -5.846 7.920 5.402 1.00 0.56 H new ATOM 0 HG23 ILE A 2 -7.227 7.518 6.450 1.00 0.56 H new ATOM 0 HD11 ILE A 2 -7.723 8.214 10.150 1.00 1.24 H new ATOM 0 HD12 ILE A 2 -8.087 7.893 8.437 1.00 1.24 H new ATOM 0 HD13 ILE A 2 -7.135 6.721 9.379 1.00 1.24 H new ATOM 44 N CYS A 3 -4.615 5.387 5.431 1.00 0.49 N ATOM 45 CA CYS A 3 -3.915 4.971 4.217 1.00 0.59 C ATOM 46 C CYS A 3 -4.846 5.121 3.015 1.00 0.48 C ATOM 47 O CYS A 3 -6.070 5.038 3.147 1.00 0.58 O ATOM 48 CB CYS A 3 -3.442 3.513 4.325 1.00 0.75 C ATOM 49 SG CYS A 3 -2.140 3.144 5.535 1.00 1.36 S ATOM 0 H CYS A 3 -5.567 5.025 5.495 1.00 0.49 H new ATOM 0 HA CYS A 3 -3.039 5.607 4.089 1.00 0.59 H new ATOM 0 HB2 CYS A 3 -4.308 2.895 4.563 1.00 0.75 H new ATOM 0 HB3 CYS A 3 -3.087 3.200 3.343 1.00 0.75 H new ATOM 54 N TYR A 4 -4.261 5.334 1.835 1.00 0.39 N ATOM 55 CA TYR A 4 -4.973 5.253 0.570 1.00 0.43 C ATOM 56 C TYR A 4 -5.235 3.784 0.244 1.00 0.44 C ATOM 57 O TYR A 4 -4.424 2.922 0.588 1.00 0.44 O ATOM 58 CB TYR A 4 -4.159 5.928 -0.532 1.00 0.59 C ATOM 59 CG TYR A 4 -4.259 7.441 -0.541 1.00 0.52 C ATOM 60 CD1 TYR A 4 -5.345 8.088 -1.164 1.00 2.00 C ATOM 61 CD2 TYR A 4 -3.251 8.210 0.065 1.00 1.91 C ATOM 62 CE1 TYR A 4 -5.440 9.491 -1.153 1.00 2.04 C ATOM 63 CE2 TYR A 4 -3.291 9.609 -0.041 1.00 1.93 C ATOM 64 CZ TYR A 4 -4.433 10.249 -0.535 1.00 0.76 C ATOM 65 OH TYR A 4 -4.610 11.579 -0.292 1.00 1.07 O ATOM 0 H TYR A 4 -3.273 5.569 1.736 1.00 0.39 H new ATOM 0 HA TYR A 4 -5.928 5.774 0.643 1.00 0.43 H new ATOM 0 HB2 TYR A 4 -3.112 5.645 -0.420 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -4.491 5.547 -1.498 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -6.109 7.502 -1.653 1.00 2.00 H new ATOM 0 HD2 TYR A 4 -2.452 7.728 0.608 1.00 1.91 H new ATOM 0 HE1 TYR A 4 -6.282 9.982 -1.617 1.00 2.04 H new ATOM 0 HE2 TYR A 4 -2.435 10.195 0.260 1.00 1.93 H new ATOM 0 HH TYR A 4 -4.000 12.099 -0.856 1.00 1.07 H new ATOM 75 N ASN A 5 -6.373 3.516 -0.405 1.00 0.50 N ATOM 76 CA ASN A 5 -6.863 2.165 -0.702 1.00 0.50 C ATOM 77 C ASN A 5 -7.580 2.135 -2.059 1.00 0.59 C ATOM 78 O ASN A 5 -8.529 1.381 -2.241 1.00 0.97 O ATOM 79 CB ASN A 5 -7.791 1.665 0.423 1.00 0.56 C ATOM 80 CG ASN A 5 -9.045 2.525 0.545 1.00 0.83 C ATOM 81 OD1 ASN A 5 -8.866 3.754 1.009 1.00 1.59 O flip ATOM 82 ND2 ASN A 5 -10.159 2.116 0.239 1.00 2.07 N flip ATOM 0 H ASN A 5 -6.994 4.250 -0.747 1.00 0.50 H new ATOM 0 HA ASN A 5 -6.007 1.493 -0.758 1.00 0.50 H new ATOM 0 HB2 ASN A 5 -8.076 0.631 0.227 1.00 0.56 H new ATOM 0 HB3 ASN A 5 -7.251 1.672 1.370 1.00 0.56 H new ATOM 0 HD21 ASN A 5 -10.274 1.167 -0.116 1.00 2.07 H new ATOM 0 HD22 ASN A 5 -10.971 2.725 0.339 1.00 2.07 H new ATOM 89 N HIS A 6 -7.131 2.959 -3.017 1.00 0.52 N ATOM 90 CA HIS A 6 -7.682 2.970 -4.372 1.00 0.57 C ATOM 91 C HIS A 6 -6.941 1.970 -5.264 1.00 0.60 C ATOM 92 O HIS A 6 -5.828 1.555 -4.956 1.00 0.84 O ATOM 93 CB HIS A 6 -7.735 4.394 -4.968 1.00 0.67 C ATOM 94 CG HIS A 6 -6.470 5.231 -4.955 1.00 0.76 C ATOM 95 ND1 HIS A 6 -5.845 5.796 -6.062 1.00 1.79 N ATOM 96 CD2 HIS A 6 -5.923 5.804 -3.839 1.00 0.99 C ATOM 97 CE1 HIS A 6 -4.916 6.671 -5.610 1.00 1.42 C ATOM 98 NE2 HIS A 6 -4.948 6.683 -4.269 1.00 0.76 N ATOM 0 H HIS A 6 -6.379 3.632 -2.871 1.00 0.52 H new ATOM 0 HA HIS A 6 -8.720 2.642 -4.319 1.00 0.57 H new ATOM 0 HB2 HIS A 6 -8.065 4.308 -6.003 1.00 0.67 H new ATOM 0 HB3 HIS A 6 -8.505 4.949 -4.433 1.00 0.67 H new ATOM 0 HD2 HIS A 6 -6.201 5.606 -2.814 1.00 0.99 H new ATOM 0 HE1 HIS A 6 -4.257 7.263 -6.228 1.00 1.42 H new ATOM 0 HE2 HIS A 6 -4.350 7.248 -3.666 1.00 0.76 H new ATOM 107 N GLN A 7 -7.556 1.590 -6.381 1.00 0.66 N ATOM 108 CA GLN A 7 -6.932 0.803 -7.435 1.00 0.72 C ATOM 109 C GLN A 7 -6.543 1.761 -8.565 1.00 0.79 C ATOM 110 O GLN A 7 -6.970 2.920 -8.567 1.00 1.13 O ATOM 111 CB GLN A 7 -7.945 -0.261 -7.888 1.00 1.17 C ATOM 112 CG GLN A 7 -7.424 -1.264 -8.928 1.00 2.12 C ATOM 113 CD GLN A 7 -8.410 -2.402 -9.163 1.00 2.62 C ATOM 114 OE1 GLN A 7 -8.040 -3.570 -9.124 1.00 2.93 O ATOM 115 NE2 GLN A 7 -9.676 -2.078 -9.411 1.00 3.81 N ATOM 0 H GLN A 7 -8.527 1.828 -6.581 1.00 0.66 H new ATOM 0 HA GLN A 7 -6.030 0.290 -7.101 1.00 0.72 H new ATOM 0 HB2 GLN A 7 -8.282 -0.814 -7.011 1.00 1.17 H new ATOM 0 HB3 GLN A 7 -8.818 0.245 -8.301 1.00 1.17 H new ATOM 0 HG2 GLN A 7 -7.236 -0.747 -9.869 1.00 2.12 H new ATOM 0 HG3 GLN A 7 -6.471 -1.673 -8.593 1.00 2.12 H new ATOM 0 HE21 GLN A 7 -9.956 -1.097 -9.437 1.00 3.81 H new ATOM 0 HE22 GLN A 7 -10.367 -2.810 -9.575 1.00 3.81 H new ATOM 197 N THR A 13 -9.257 7.291 -2.841 1.00 0.93 N ATOM 198 CA THR A 13 -10.004 7.044 -1.615 1.00 0.79 C ATOM 199 C THR A 13 -9.034 6.650 -0.497 1.00 0.64 C ATOM 200 O THR A 13 -8.009 6.009 -0.754 1.00 0.64 O ATOM 201 CB THR A 13 -11.023 5.918 -1.854 1.00 0.89 C ATOM 202 OG1 THR A 13 -10.379 4.830 -2.491 1.00 1.01 O ATOM 203 CG2 THR A 13 -12.197 6.396 -2.715 1.00 1.08 C ATOM 0 HA THR A 13 -10.537 7.948 -1.320 1.00 0.79 H new ATOM 0 HB THR A 13 -11.420 5.607 -0.888 1.00 0.89 H new ATOM 0 HG1 THR A 13 -11.026 4.110 -2.643 1.00 1.01 H new ATOM 0 HG21 THR A 13 -12.898 5.574 -2.864 1.00 1.08 H new ATOM 0 HG22 THR A 13 -12.705 7.219 -2.213 1.00 1.08 H new ATOM 0 HG23 THR A 13 -11.825 6.735 -3.682 1.00 1.08 H new ATOM 211 N THR A 14 -9.374 7.035 0.739 1.00 0.63 N ATOM 212 CA THR A 14 -8.611 6.780 1.952 1.00 0.59 C ATOM 213 C THR A 14 -9.490 6.068 2.977 1.00 0.69 C ATOM 214 O THR A 14 -10.690 6.332 3.026 1.00 1.03 O ATOM 215 CB THR A 14 -8.126 8.106 2.538 1.00 0.76 C ATOM 216 OG1 THR A 14 -9.207 9.016 2.615 1.00 0.95 O ATOM 217 CG2 THR A 14 -7.049 8.726 1.653 1.00 0.81 C ATOM 0 H THR A 14 -10.231 7.557 0.922 1.00 0.63 H new ATOM 0 HA THR A 14 -7.755 6.150 1.710 1.00 0.59 H new ATOM 0 HB THR A 14 -7.717 7.908 3.529 1.00 0.76 H new ATOM 0 HG1 THR A 14 -8.894 9.865 2.992 1.00 0.95 H new ATOM 0 HG21 THR A 14 -6.718 9.669 2.089 1.00 0.81 H new ATOM 0 HG22 THR A 14 -6.202 8.044 1.578 1.00 0.81 H new ATOM 0 HG23 THR A 14 -7.456 8.909 0.659 1.00 0.81 H new ATOM 225 N LYS A 15 -8.897 5.184 3.780 1.00 0.52 N ATOM 226 CA LYS A 15 -9.550 4.455 4.862 1.00 0.52 C ATOM 227 C LYS A 15 -8.565 4.404 6.032 1.00 0.43 C ATOM 228 O LYS A 15 -7.397 4.780 5.893 1.00 0.44 O ATOM 229 CB LYS A 15 -9.937 3.026 4.422 1.00 0.62 C ATOM 230 CG LYS A 15 -11.425 2.789 4.098 1.00 1.68 C ATOM 231 CD LYS A 15 -11.922 3.572 2.875 1.00 3.35 C ATOM 232 CE LYS A 15 -12.870 2.769 1.972 1.00 4.44 C ATOM 233 NZ LYS A 15 -14.151 2.449 2.631 1.00 5.03 N ATOM 0 H LYS A 15 -7.909 4.948 3.689 1.00 0.52 H new ATOM 0 HA LYS A 15 -10.473 4.959 5.150 1.00 0.52 H new ATOM 0 HB2 LYS A 15 -9.350 2.769 3.540 1.00 0.62 H new ATOM 0 HB3 LYS A 15 -9.645 2.334 5.212 1.00 0.62 H new ATOM 0 HG2 LYS A 15 -11.585 1.725 3.927 1.00 1.68 H new ATOM 0 HG3 LYS A 15 -12.025 3.066 4.965 1.00 1.68 H new ATOM 0 HD2 LYS A 15 -12.434 4.473 3.214 1.00 3.35 H new ATOM 0 HD3 LYS A 15 -11.063 3.896 2.288 1.00 3.35 H new ATOM 0 HE2 LYS A 15 -13.066 3.337 1.062 1.00 4.44 H new ATOM 0 HE3 LYS A 15 -12.380 1.843 1.670 1.00 4.44 H new ATOM 0 HZ1 LYS A 15 -14.752 1.907 1.978 1.00 5.03 H new ATOM 0 HZ2 LYS A 15 -13.970 1.884 3.485 1.00 5.03 H new ATOM 0 HZ3 LYS A 15 -14.635 3.331 2.896 1.00 5.03 H new ATOM 247 N SER A 16 -9.047 3.930 7.182 1.00 0.43 N ATOM 248 CA SER A 16 -8.204 3.648 8.330 1.00 0.43 C ATOM 249 C SER A 16 -7.299 2.447 8.036 1.00 0.52 C ATOM 250 O SER A 16 -7.565 1.662 7.128 1.00 0.87 O ATOM 251 CB SER A 16 -9.071 3.423 9.577 1.00 0.84 C ATOM 252 OG SER A 16 -8.279 3.345 10.749 1.00 1.07 O ATOM 0 H SER A 16 -10.036 3.733 7.337 1.00 0.43 H new ATOM 0 HA SER A 16 -7.559 4.504 8.528 1.00 0.43 H new ATOM 0 HB2 SER A 16 -9.789 4.237 9.675 1.00 0.84 H new ATOM 0 HB3 SER A 16 -9.645 2.504 9.462 1.00 0.84 H new ATOM 0 HG SER A 16 -8.858 3.203 11.527 1.00 1.07 H new ATOM 258 N CYS A 17 -6.243 2.322 8.833 1.00 0.47 N ATOM 259 CA CYS A 17 -5.242 1.268 8.804 1.00 0.82 C ATOM 260 C CYS A 17 -4.755 1.081 10.238 1.00 0.72 C ATOM 261 O CYS A 17 -4.549 2.077 10.942 1.00 0.61 O ATOM 262 CB CYS A 17 -4.091 1.698 7.903 1.00 1.17 C ATOM 263 SG CYS A 17 -2.556 0.744 8.059 1.00 2.39 S ATOM 0 H CYS A 17 -6.053 3.004 9.567 1.00 0.47 H new ATOM 0 HA CYS A 17 -5.649 0.335 8.415 1.00 0.82 H new ATOM 0 HB2 CYS A 17 -4.426 1.641 6.867 1.00 1.17 H new ATOM 0 HB3 CYS A 17 -3.867 2.745 8.109 1.00 1.17 H new ATOM 268 N GLU A 20 -4.629 -0.164 10.690 1.00 0.90 N ATOM 269 CA GLU A 20 -4.203 -0.506 12.031 1.00 0.99 C ATOM 270 C GLU A 20 -2.683 -0.369 12.159 1.00 0.82 C ATOM 271 O GLU A 20 -2.206 0.241 13.115 1.00 0.90 O ATOM 272 CB GLU A 20 -4.744 -1.891 12.429 1.00 1.34 C ATOM 273 CG GLU A 20 -4.574 -3.031 11.409 1.00 1.55 C ATOM 274 CD GLU A 20 -5.676 -3.046 10.350 1.00 2.98 C ATOM 275 OE1 GLU A 20 -5.496 -2.318 9.352 1.00 4.26 O ATOM 276 OE2 GLU A 20 -6.687 -3.740 10.582 1.00 3.51 O ATOM 0 H GLU A 20 -4.828 -0.981 10.112 1.00 0.90 H new ATOM 0 HA GLU A 20 -4.628 0.198 12.747 1.00 0.99 H new ATOM 0 HB2 GLU A 20 -4.255 -2.191 13.356 1.00 1.34 H new ATOM 0 HB3 GLU A 20 -5.807 -1.789 12.648 1.00 1.34 H new ATOM 0 HG2 GLU A 20 -3.606 -2.932 10.918 1.00 1.55 H new ATOM 0 HG3 GLU A 20 -4.569 -3.986 11.935 1.00 1.55 H new ATOM 283 N GLU A 21 -1.925 -0.906 11.197 1.00 0.70 N ATOM 284 CA GLU A 21 -0.477 -0.745 11.174 1.00 0.53 C ATOM 285 C GLU A 21 -0.092 0.728 11.047 1.00 0.47 C ATOM 286 O GLU A 21 -0.881 1.574 10.632 1.00 0.52 O ATOM 287 CB GLU A 21 0.143 -1.534 10.018 1.00 0.59 C ATOM 288 CG GLU A 21 0.090 -3.050 10.231 1.00 0.89 C ATOM 289 CD GLU A 21 1.016 -3.834 9.304 1.00 2.28 C ATOM 290 OE1 GLU A 21 2.182 -3.405 9.157 1.00 3.55 O ATOM 291 OE2 GLU A 21 0.545 -4.839 8.733 1.00 3.32 O ATOM 0 H GLU A 21 -2.297 -1.457 10.424 1.00 0.70 H new ATOM 0 HA GLU A 21 -0.091 -1.133 12.117 1.00 0.53 H new ATOM 0 HB2 GLU A 21 -0.379 -1.284 9.094 1.00 0.59 H new ATOM 0 HB3 GLU A 21 1.181 -1.227 9.891 1.00 0.59 H new ATOM 0 HG2 GLU A 21 0.353 -3.272 11.265 1.00 0.89 H new ATOM 0 HG3 GLU A 21 -0.934 -3.393 10.082 1.00 0.89 H new ATOM 298 N ASN A 22 1.163 1.030 11.380 1.00 0.46 N ATOM 299 CA ASN A 22 1.698 2.382 11.302 1.00 0.48 C ATOM 300 C ASN A 22 2.307 2.681 9.924 1.00 0.40 C ATOM 301 O ASN A 22 2.682 3.827 9.663 1.00 0.56 O ATOM 302 CB ASN A 22 2.712 2.607 12.433 1.00 0.76 C ATOM 303 CG ASN A 22 3.054 4.087 12.587 1.00 1.96 C ATOM 304 OD1 ASN A 22 2.166 4.933 12.634 1.00 3.47 O ATOM 305 ND2 ASN A 22 4.337 4.430 12.652 1.00 2.13 N ATOM 0 H ASN A 22 1.836 0.339 11.712 1.00 0.46 H new ATOM 0 HA ASN A 22 0.874 3.084 11.430 1.00 0.48 H new ATOM 0 HB2 ASN A 22 2.305 2.226 13.370 1.00 0.76 H new ATOM 0 HB3 ASN A 22 3.621 2.041 12.227 1.00 0.76 H new ATOM 0 HD21 ASN A 22 4.598 5.412 12.743 1.00 2.13 H new ATOM 0 HD22 ASN A 22 5.060 3.711 12.611 1.00 2.13 H new ATOM 312 N SER A 23 2.398 1.684 9.039 1.00 0.35 N ATOM 313 CA SER A 23 2.846 1.839 7.664 1.00 0.40 C ATOM 314 C SER A 23 1.671 1.765 6.690 1.00 0.38 C ATOM 315 O SER A 23 0.558 1.381 7.052 1.00 0.38 O ATOM 316 CB SER A 23 3.897 0.769 7.351 1.00 0.55 C ATOM 317 OG SER A 23 3.559 -0.462 7.957 1.00 1.15 O ATOM 0 H SER A 23 2.154 0.722 9.272 1.00 0.35 H new ATOM 0 HA SER A 23 3.297 2.824 7.544 1.00 0.40 H new ATOM 0 HB2 SER A 23 3.978 0.638 6.272 1.00 0.55 H new ATOM 0 HB3 SER A 23 4.874 1.098 7.706 1.00 0.55 H new ATOM 0 HG SER A 23 4.243 -1.131 7.743 1.00 1.15 H new ATOM 323 N CYS A 24 1.950 2.134 5.440 1.00 0.41 N ATOM 324 CA CYS A 24 1.087 1.908 4.294 1.00 0.41 C ATOM 325 C CYS A 24 1.964 1.330 3.184 1.00 0.34 C ATOM 326 O CYS A 24 3.177 1.561 3.187 1.00 0.38 O ATOM 327 CB CYS A 24 0.435 3.209 3.802 1.00 0.54 C ATOM 328 SG CYS A 24 -0.481 4.259 4.962 1.00 0.90 S ATOM 0 H CYS A 24 2.815 2.615 5.195 1.00 0.41 H new ATOM 0 HA CYS A 24 0.280 1.231 4.573 1.00 0.41 H new ATOM 0 HB2 CYS A 24 1.223 3.821 3.364 1.00 0.54 H new ATOM 0 HB3 CYS A 24 -0.249 2.944 2.995 1.00 0.54 H new ATOM 333 N TYR A 25 1.355 0.628 2.224 1.00 0.35 N ATOM 334 CA TYR A 25 2.013 0.073 1.054 1.00 0.35 C ATOM 335 C TYR A 25 1.356 0.518 -0.249 1.00 0.38 C ATOM 336 O TYR A 25 0.205 0.965 -0.296 1.00 0.52 O ATOM 337 CB TYR A 25 2.155 -1.460 1.139 1.00 0.44 C ATOM 338 CG TYR A 25 0.907 -2.289 0.863 1.00 0.49 C ATOM 339 CD1 TYR A 25 0.377 -2.386 -0.436 1.00 1.98 C ATOM 340 CD2 TYR A 25 0.380 -3.111 1.870 1.00 1.77 C ATOM 341 CE1 TYR A 25 -0.722 -3.215 -0.702 1.00 2.03 C ATOM 342 CE2 TYR A 25 -0.655 -4.021 1.583 1.00 1.77 C ATOM 343 CZ TYR A 25 -1.186 -4.100 0.283 1.00 0.65 C ATOM 344 OH TYR A 25 -2.198 -4.969 0.009 1.00 0.83 O ATOM 0 H TYR A 25 0.355 0.428 2.248 1.00 0.35 H new ATOM 0 HA TYR A 25 3.023 0.482 1.046 1.00 0.35 H new ATOM 0 HB2 TYR A 25 2.928 -1.768 0.435 1.00 0.44 H new ATOM 0 HB3 TYR A 25 2.514 -1.712 2.137 1.00 0.44 H new ATOM 0 HD1 TYR A 25 0.822 -1.815 -1.238 1.00 1.98 H new ATOM 0 HD2 TYR A 25 0.772 -3.045 2.874 1.00 1.77 H new ATOM 0 HE1 TYR A 25 -1.211 -3.172 -1.664 1.00 2.03 H new ATOM 0 HE2 TYR A 25 -1.042 -4.660 2.363 1.00 1.77 H new ATOM 0 HH TYR A 25 -2.486 -4.853 -0.921 1.00 0.83 H new ATOM 354 N LYS A 26 2.119 0.341 -1.327 1.00 0.35 N ATOM 355 CA LYS A 26 1.695 0.486 -2.700 1.00 0.41 C ATOM 356 C LYS A 26 2.094 -0.810 -3.413 1.00 0.37 C ATOM 357 O LYS A 26 3.253 -1.220 -3.331 1.00 0.39 O ATOM 358 CB LYS A 26 2.372 1.745 -3.269 1.00 0.55 C ATOM 359 CG LYS A 26 1.627 2.353 -4.458 1.00 0.93 C ATOM 360 CD LYS A 26 1.738 1.476 -5.715 1.00 1.67 C ATOM 361 CE LYS A 26 2.332 2.176 -6.951 1.00 1.62 C ATOM 362 NZ LYS A 26 1.380 3.008 -7.710 1.00 2.50 N ATOM 0 H LYS A 26 3.102 0.078 -1.251 1.00 0.35 H new ATOM 0 HA LYS A 26 0.621 0.624 -2.825 1.00 0.41 H new ATOM 0 HB2 LYS A 26 2.453 2.493 -2.480 1.00 0.55 H new ATOM 0 HB3 LYS A 26 3.387 1.495 -3.576 1.00 0.55 H new ATOM 0 HG2 LYS A 26 0.576 2.484 -4.199 1.00 0.93 H new ATOM 0 HG3 LYS A 26 2.029 3.344 -4.670 1.00 0.93 H new ATOM 0 HD2 LYS A 26 2.352 0.607 -5.479 1.00 1.67 H new ATOM 0 HD3 LYS A 26 0.745 1.105 -5.969 1.00 1.67 H new ATOM 0 HE2 LYS A 26 3.165 2.802 -6.631 1.00 1.62 H new ATOM 0 HE3 LYS A 26 2.742 1.418 -7.618 1.00 1.62 H new ATOM 0 HZ1 LYS A 26 1.502 2.835 -8.728 1.00 2.50 H new ATOM 0 HZ2 LYS A 26 0.408 2.765 -7.432 1.00 2.50 H new ATOM 0 HZ3 LYS A 26 1.557 4.012 -7.506 1.00 2.50 H new ATOM 376 N LYS A 27 1.140 -1.455 -4.089 1.00 0.51 N ATOM 377 CA LYS A 27 1.317 -2.671 -4.876 1.00 0.60 C ATOM 378 C LYS A 27 1.128 -2.291 -6.346 1.00 0.55 C ATOM 379 O LYS A 27 0.300 -1.438 -6.660 1.00 0.79 O ATOM 380 CB LYS A 27 0.231 -3.689 -4.473 1.00 1.02 C ATOM 381 CG LYS A 27 0.625 -4.737 -3.425 1.00 1.52 C ATOM 382 CD LYS A 27 0.903 -6.133 -4.001 1.00 1.33 C ATOM 383 CE LYS A 27 2.221 -6.205 -4.780 1.00 3.33 C ATOM 384 NZ LYS A 27 2.072 -5.786 -6.184 1.00 4.63 N ATOM 0 H LYS A 27 0.175 -1.124 -4.101 1.00 0.51 H new ATOM 0 HA LYS A 27 2.302 -3.108 -4.710 1.00 0.60 H new ATOM 0 HB2 LYS A 27 -0.630 -3.137 -4.095 1.00 1.02 H new ATOM 0 HB3 LYS A 27 -0.095 -4.212 -5.372 1.00 1.02 H new ATOM 0 HG2 LYS A 27 1.514 -4.391 -2.898 1.00 1.52 H new ATOM 0 HG3 LYS A 27 -0.173 -4.814 -2.687 1.00 1.52 H new ATOM 0 HD2 LYS A 27 0.928 -6.858 -3.187 1.00 1.33 H new ATOM 0 HD3 LYS A 27 0.082 -6.419 -4.658 1.00 1.33 H new ATOM 0 HE2 LYS A 27 2.962 -5.572 -4.292 1.00 3.33 H new ATOM 0 HE3 LYS A 27 2.603 -7.225 -4.748 1.00 3.33 H new ATOM 0 HZ1 LYS A 27 3.008 -5.575 -6.585 1.00 4.63 H new ATOM 0 HZ2 LYS A 27 1.626 -6.551 -6.729 1.00 4.63 H new ATOM 0 HZ3 LYS A 27 1.476 -4.935 -6.231 1.00 4.63 H new ATOM 398 N TYR A 28 1.873 -2.915 -7.264 1.00 0.46 N ATOM 399 CA TYR A 28 1.664 -2.731 -8.686 1.00 0.44 C ATOM 400 C TYR A 28 2.030 -4.017 -9.432 1.00 0.73 C ATOM 401 O TYR A 28 2.808 -4.818 -8.905 1.00 1.17 O ATOM 402 CB TYR A 28 2.484 -1.525 -9.159 1.00 0.49 C ATOM 403 CG TYR A 28 3.919 -1.455 -8.647 1.00 0.64 C ATOM 404 CD1 TYR A 28 4.166 -0.999 -7.340 1.00 1.51 C ATOM 405 CD2 TYR A 28 5.008 -1.803 -9.468 1.00 2.03 C ATOM 406 CE1 TYR A 28 5.470 -0.932 -6.833 1.00 1.58 C ATOM 407 CE2 TYR A 28 6.320 -1.741 -8.957 1.00 2.17 C ATOM 408 CZ TYR A 28 6.549 -1.348 -7.626 1.00 1.13 C ATOM 409 OH TYR A 28 7.782 -1.503 -7.065 1.00 1.53 O ATOM 0 H TYR A 28 2.632 -3.557 -7.034 1.00 0.46 H new ATOM 0 HA TYR A 28 0.615 -2.525 -8.898 1.00 0.44 H new ATOM 0 HB2 TYR A 28 2.507 -1.530 -10.249 1.00 0.49 H new ATOM 0 HB3 TYR A 28 1.965 -0.616 -8.856 1.00 0.49 H new ATOM 0 HD1 TYR A 28 3.337 -0.696 -6.717 1.00 1.51 H new ATOM 0 HD2 TYR A 28 4.839 -2.117 -10.487 1.00 2.03 H new ATOM 0 HE1 TYR A 28 5.644 -0.561 -5.834 1.00 1.58 H new ATOM 0 HE2 TYR A 28 7.155 -1.997 -9.592 1.00 2.17 H new ATOM 0 HH TYR A 28 7.690 -1.593 -6.093 1.00 1.53 H new ATOM 419 N TRP A 29 1.449 -4.223 -10.621 1.00 0.61 N ATOM 420 CA TRP A 29 1.808 -5.270 -11.565 1.00 0.78 C ATOM 421 C TRP A 29 1.314 -4.876 -12.956 1.00 0.73 C ATOM 422 O TRP A 29 0.390 -4.072 -13.069 1.00 0.71 O ATOM 423 CB TRP A 29 1.203 -6.609 -11.151 1.00 0.98 C ATOM 424 CG TRP A 29 -0.291 -6.660 -11.026 1.00 1.02 C ATOM 425 CD1 TRP A 29 -1.156 -7.030 -11.996 1.00 1.27 C ATOM 426 CD2 TRP A 29 -1.109 -6.371 -9.856 1.00 0.97 C ATOM 427 NE1 TRP A 29 -2.445 -7.001 -11.506 1.00 1.41 N ATOM 428 CE2 TRP A 29 -2.476 -6.606 -10.186 1.00 1.22 C ATOM 429 CE3 TRP A 29 -0.828 -5.949 -8.542 1.00 0.86 C ATOM 430 CZ2 TRP A 29 -3.512 -6.436 -9.255 1.00 1.31 C ATOM 431 CZ3 TRP A 29 -1.858 -5.781 -7.600 1.00 0.95 C ATOM 432 CH2 TRP A 29 -3.197 -6.025 -7.952 1.00 1.12 C ATOM 0 H TRP A 29 0.686 -3.637 -10.958 1.00 0.61 H new ATOM 0 HA TRP A 29 2.892 -5.383 -11.576 1.00 0.78 H new ATOM 0 HB2 TRP A 29 1.510 -7.361 -11.878 1.00 0.98 H new ATOM 0 HB3 TRP A 29 1.635 -6.897 -10.193 1.00 0.98 H new ATOM 0 HD1 TRP A 29 -0.880 -7.307 -13.003 1.00 1.27 H new ATOM 0 HE1 TRP A 29 -3.272 -7.242 -12.052 1.00 1.41 H new ATOM 0 HE3 TRP A 29 0.194 -5.752 -8.254 1.00 0.86 H new ATOM 0 HZ2 TRP A 29 -4.538 -6.619 -9.538 1.00 1.31 H new ATOM 0 HZ3 TRP A 29 -1.618 -5.462 -6.597 1.00 0.95 H new ATOM 0 HH2 TRP A 29 -3.981 -5.896 -7.221 1.00 1.12 H new ATOM 443 N ARG A 30 1.937 -5.410 -14.007 1.00 0.81 N ATOM 444 CA ARG A 30 1.595 -5.119 -15.387 1.00 0.80 C ATOM 445 C ARG A 30 0.261 -5.780 -15.743 1.00 1.13 C ATOM 446 O ARG A 30 0.021 -6.900 -15.296 1.00 1.54 O ATOM 447 CB ARG A 30 2.695 -5.654 -16.307 1.00 1.33 C ATOM 448 CG ARG A 30 4.113 -5.213 -15.911 1.00 2.04 C ATOM 449 CD ARG A 30 4.813 -6.208 -14.963 1.00 3.59 C ATOM 450 NE ARG A 30 6.022 -6.798 -15.564 1.00 4.27 N ATOM 451 CZ ARG A 30 7.210 -6.186 -15.692 1.00 4.38 C ATOM 452 NH1 ARG A 30 7.342 -4.911 -15.311 1.00 4.10 N ATOM 453 NH2 ARG A 30 8.254 -6.847 -16.207 1.00 5.51 N ATOM 0 H ARG A 30 2.709 -6.070 -13.914 1.00 0.81 H new ATOM 0 HA ARG A 30 1.504 -4.040 -15.516 1.00 0.80 H new ATOM 0 HB2 ARG A 30 2.653 -6.743 -16.311 1.00 1.33 H new ATOM 0 HB3 ARG A 30 2.494 -5.323 -17.326 1.00 1.33 H new ATOM 0 HG2 ARG A 30 4.715 -5.094 -16.812 1.00 2.04 H new ATOM 0 HG3 ARG A 30 4.062 -4.236 -15.430 1.00 2.04 H new ATOM 0 HD2 ARG A 30 5.082 -5.697 -14.038 1.00 3.59 H new ATOM 0 HD3 ARG A 30 4.117 -7.004 -14.697 1.00 3.59 H new ATOM 0 HE ARG A 30 5.950 -7.754 -15.913 1.00 4.27 H new ATOM 0 HH11 ARG A 30 6.542 -4.409 -14.925 1.00 4.10 H new ATOM 0 HH12 ARG A 30 8.242 -4.441 -15.406 1.00 4.10 H new ATOM 0 HH21 ARG A 30 8.148 -7.817 -16.503 1.00 5.51 H new ATOM 0 HH22 ARG A 30 9.156 -6.380 -16.303 1.00 5.51 H new ATOM 528 N THR A 35 -0.277 -0.836 -16.258 1.00 1.05 N ATOM 529 CA THR A 35 -0.016 -1.524 -15.020 1.00 0.76 C ATOM 530 C THR A 35 -1.199 -1.270 -14.086 1.00 0.66 C ATOM 531 O THR A 35 -1.681 -0.139 -13.994 1.00 0.96 O ATOM 532 CB THR A 35 1.359 -1.043 -14.522 1.00 1.18 C ATOM 533 OG1 THR A 35 2.007 -2.018 -13.738 1.00 1.94 O ATOM 534 CG2 THR A 35 1.359 0.272 -13.745 1.00 1.20 C ATOM 0 HA THR A 35 0.054 -2.608 -15.105 1.00 0.76 H new ATOM 0 HB THR A 35 1.901 -0.863 -15.450 1.00 1.18 H new ATOM 0 HG1 THR A 35 1.342 -2.512 -13.214 1.00 1.94 H new ATOM 0 HG21 THR A 35 2.377 0.516 -13.443 1.00 1.20 H new ATOM 0 HG22 THR A 35 0.968 1.069 -14.378 1.00 1.20 H new ATOM 0 HG23 THR A 35 0.732 0.171 -12.859 1.00 1.20 H new ATOM 542 N ILE A 36 -1.674 -2.312 -13.400 1.00 0.52 N ATOM 543 CA ILE A 36 -2.626 -2.160 -12.314 1.00 0.59 C ATOM 544 C ILE A 36 -1.838 -1.715 -11.089 1.00 0.51 C ATOM 545 O ILE A 36 -0.733 -2.198 -10.833 1.00 0.55 O ATOM 546 CB ILE A 36 -3.425 -3.454 -12.071 1.00 0.79 C ATOM 547 CG1 ILE A 36 -4.379 -3.656 -13.260 1.00 1.23 C ATOM 548 CG2 ILE A 36 -4.221 -3.376 -10.756 1.00 1.15 C ATOM 549 CD1 ILE A 36 -5.151 -4.978 -13.226 1.00 1.73 C ATOM 0 H ILE A 36 -1.407 -3.279 -13.586 1.00 0.52 H new ATOM 0 HA ILE A 36 -3.378 -1.410 -12.560 1.00 0.59 H new ATOM 0 HB ILE A 36 -2.739 -4.296 -11.986 1.00 0.79 H new ATOM 0 HG12 ILE A 36 -5.092 -2.832 -13.284 1.00 1.23 H new ATOM 0 HG13 ILE A 36 -3.805 -3.607 -14.185 1.00 1.23 H new ATOM 0 HG21 ILE A 36 -4.775 -4.303 -10.611 1.00 1.15 H new ATOM 0 HG22 ILE A 36 -3.534 -3.230 -9.923 1.00 1.15 H new ATOM 0 HG23 ILE A 36 -4.919 -2.540 -10.802 1.00 1.15 H new ATOM 0 HD11 ILE A 36 -5.801 -5.042 -14.099 1.00 1.73 H new ATOM 0 HD12 ILE A 36 -4.447 -5.811 -13.235 1.00 1.73 H new ATOM 0 HD13 ILE A 36 -5.755 -5.023 -12.320 1.00 1.73 H new ATOM 561 N ILE A 37 -2.421 -0.761 -10.362 1.00 0.53 N ATOM 562 CA ILE A 37 -1.954 -0.251 -9.096 1.00 0.51 C ATOM 563 C ILE A 37 -2.981 -0.742 -8.082 1.00 0.56 C ATOM 564 O ILE A 37 -4.179 -0.660 -8.355 1.00 0.84 O ATOM 565 CB ILE A 37 -1.895 1.292 -9.143 1.00 0.71 C ATOM 566 CG1 ILE A 37 -0.703 1.822 -9.964 1.00 0.90 C ATOM 567 CG2 ILE A 37 -1.771 1.867 -7.729 1.00 0.91 C ATOM 568 CD1 ILE A 37 -0.883 1.697 -11.472 1.00 1.42 C ATOM 0 H ILE A 37 -3.280 -0.305 -10.669 1.00 0.53 H new ATOM 0 HA ILE A 37 -0.950 -0.589 -8.842 1.00 0.51 H new ATOM 0 HB ILE A 37 -2.822 1.609 -9.621 1.00 0.71 H new ATOM 0 HG12 ILE A 37 -0.541 2.870 -9.714 1.00 0.90 H new ATOM 0 HG13 ILE A 37 0.196 1.281 -9.670 1.00 0.90 H new ATOM 0 HG21 ILE A 37 -1.731 2.955 -7.781 1.00 0.91 H new ATOM 0 HG22 ILE A 37 -2.634 1.564 -7.136 1.00 0.91 H new ATOM 0 HG23 ILE A 37 -0.860 1.492 -7.262 1.00 0.91 H new ATOM 0 HD11 ILE A 37 -0.002 2.092 -11.978 1.00 1.42 H new ATOM 0 HD12 ILE A 37 -1.014 0.648 -11.737 1.00 1.42 H new ATOM 0 HD13 ILE A 37 -1.762 2.262 -11.782 1.00 1.42 H new ATOM 580 N GLU A 38 -2.504 -1.212 -6.932 1.00 0.47 N ATOM 581 CA GLU A 38 -3.269 -1.526 -5.739 1.00 0.53 C ATOM 582 C GLU A 38 -2.621 -0.714 -4.615 1.00 0.62 C ATOM 583 O GLU A 38 -1.436 -0.369 -4.680 1.00 0.66 O ATOM 584 CB GLU A 38 -3.207 -3.047 -5.507 1.00 0.60 C ATOM 585 CG GLU A 38 -3.726 -3.549 -4.146 1.00 1.02 C ATOM 586 CD GLU A 38 -3.135 -4.900 -3.749 1.00 2.18 C ATOM 587 OE1 GLU A 38 -3.071 -5.786 -4.625 1.00 3.19 O ATOM 588 OE2 GLU A 38 -2.721 -5.006 -2.573 1.00 3.14 O ATOM 0 H GLU A 38 -1.508 -1.394 -6.806 1.00 0.47 H new ATOM 0 HA GLU A 38 -4.326 -1.269 -5.806 1.00 0.53 H new ATOM 0 HB2 GLU A 38 -3.780 -3.537 -6.294 1.00 0.60 H new ATOM 0 HB3 GLU A 38 -2.172 -3.369 -5.619 1.00 0.60 H new ATOM 0 HG2 GLU A 38 -3.488 -2.813 -3.378 1.00 1.02 H new ATOM 0 HG3 GLU A 38 -4.812 -3.630 -4.184 1.00 1.02 H new ATOM 595 N ARG A 39 -3.405 -0.363 -3.601 1.00 0.79 N ATOM 596 CA ARG A 39 -2.964 0.367 -2.435 1.00 0.81 C ATOM 597 C ARG A 39 -3.456 -0.414 -1.229 1.00 0.71 C ATOM 598 O ARG A 39 -4.597 -0.869 -1.235 1.00 0.91 O ATOM 599 CB ARG A 39 -3.614 1.745 -2.464 1.00 0.92 C ATOM 600 CG ARG A 39 -3.244 2.548 -3.699 1.00 1.50 C ATOM 601 CD ARG A 39 -2.439 3.747 -3.263 1.00 1.11 C ATOM 602 NE ARG A 39 -2.481 4.759 -4.298 1.00 1.36 N ATOM 603 CZ ARG A 39 -1.754 4.802 -5.418 1.00 1.51 C ATOM 604 NH1 ARG A 39 -0.804 3.898 -5.599 1.00 2.38 N ATOM 605 NH2 ARG A 39 -1.897 5.810 -6.276 1.00 2.30 N ATOM 0 H ARG A 39 -4.399 -0.591 -3.575 1.00 0.79 H new ATOM 0 HA ARG A 39 -1.881 0.485 -2.402 1.00 0.81 H new ATOM 0 HB2 ARG A 39 -4.697 1.631 -2.422 1.00 0.92 H new ATOM 0 HB3 ARG A 39 -3.317 2.300 -1.574 1.00 0.92 H new ATOM 0 HG2 ARG A 39 -2.667 1.935 -4.391 1.00 1.50 H new ATOM 0 HG3 ARG A 39 -4.142 2.866 -4.228 1.00 1.50 H new ATOM 0 HD2 ARG A 39 -2.839 4.148 -2.331 1.00 1.11 H new ATOM 0 HD3 ARG A 39 -1.407 3.454 -3.067 1.00 1.11 H new ATOM 0 HE ARG A 39 -3.140 5.525 -4.156 1.00 1.36 H new ATOM 0 HH11 ARG A 39 -0.637 3.184 -4.890 1.00 2.38 H new ATOM 0 HH12 ARG A 39 -0.239 3.915 -6.448 1.00 2.38 H new ATOM 0 HH21 ARG A 39 -2.565 6.556 -6.080 1.00 2.30 H new ATOM 0 HH22 ARG A 39 -1.339 5.837 -7.129 1.00 2.30 H new ATOM 619 N GLY A 40 -2.616 -0.572 -0.209 1.00 0.54 N ATOM 620 CA GLY A 40 -3.012 -1.280 0.988 1.00 0.62 C ATOM 621 C GLY A 40 -2.101 -0.863 2.127 1.00 0.65 C ATOM 622 O GLY A 40 -1.312 0.064 1.975 1.00 0.54 O ATOM 0 H GLY A 40 -1.660 -0.217 -0.195 1.00 0.54 H new ATOM 0 HA2 GLY A 40 -4.050 -1.055 1.233 1.00 0.62 H new ATOM 0 HA3 GLY A 40 -2.948 -2.356 0.828 1.00 0.62 H new ATOM 626 N CYS A 41 -2.350 -1.421 3.303 1.00 0.78 N ATOM 627 CA CYS A 41 -1.919 -0.866 4.577 1.00 0.62 C ATOM 628 C CYS A 41 -0.784 -1.701 5.133 1.00 0.61 C ATOM 629 O CYS A 41 -0.610 -2.847 4.727 1.00 0.76 O ATOM 630 CB CYS A 41 -3.136 -0.807 5.505 1.00 0.68 C ATOM 631 SG CYS A 41 -3.000 -1.124 7.280 1.00 0.99 S ATOM 0 H CYS A 41 -2.870 -2.293 3.399 1.00 0.78 H new ATOM 0 HA CYS A 41 -1.532 0.147 4.467 1.00 0.62 H new ATOM 0 HB2 CYS A 41 -3.568 0.188 5.395 1.00 0.68 H new ATOM 0 HB3 CYS A 41 -3.865 -1.516 5.113 1.00 0.68 H new ATOM 636 N GLY A 42 -0.067 -1.168 6.114 1.00 0.51 N ATOM 637 CA GLY A 42 0.972 -1.962 6.752 1.00 0.51 C ATOM 638 C GLY A 42 2.162 -2.139 5.812 1.00 0.47 C ATOM 639 O GLY A 42 2.402 -1.286 4.953 1.00 0.52 O ATOM 0 H GLY A 42 -0.180 -0.221 6.475 1.00 0.51 H new ATOM 0 HA2 GLY A 42 1.297 -1.475 7.672 1.00 0.51 H new ATOM 0 HA3 GLY A 42 0.573 -2.937 7.031 1.00 0.51 H new ATOM 643 N CYS A 43 2.869 -3.269 5.920 1.00 0.42 N ATOM 644 CA CYS A 43 3.910 -3.642 4.961 1.00 0.40 C ATOM 645 C CYS A 43 4.141 -5.163 4.905 1.00 0.45 C ATOM 646 O CYS A 43 5.092 -5.663 5.506 1.00 0.53 O ATOM 647 CB CYS A 43 5.215 -2.906 5.282 1.00 0.44 C ATOM 648 SG CYS A 43 6.473 -3.153 4.009 1.00 0.95 S ATOM 0 H CYS A 43 2.736 -3.946 6.671 1.00 0.42 H new ATOM 0 HA CYS A 43 3.563 -3.340 3.973 1.00 0.40 H new ATOM 0 HB2 CYS A 43 5.012 -1.840 5.387 1.00 0.44 H new ATOM 0 HB3 CYS A 43 5.599 -3.253 6.241 1.00 0.44 H new ATOM 653 N PRO A 44 3.290 -5.926 4.196 1.00 0.50 N ATOM 654 CA PRO A 44 3.434 -7.365 4.036 1.00 0.57 C ATOM 655 C PRO A 44 4.406 -7.694 2.894 1.00 0.59 C ATOM 656 O PRO A 44 4.789 -6.820 2.117 1.00 0.63 O ATOM 657 CB PRO A 44 2.020 -7.852 3.712 1.00 0.65 C ATOM 658 CG PRO A 44 1.453 -6.699 2.883 1.00 0.65 C ATOM 659 CD PRO A 44 2.099 -5.460 3.510 1.00 0.57 C ATOM 0 HA PRO A 44 3.844 -7.845 4.925 1.00 0.57 H new ATOM 0 HB2 PRO A 44 2.032 -8.787 3.152 1.00 0.65 H new ATOM 0 HB3 PRO A 44 1.435 -8.028 4.615 1.00 0.65 H new ATOM 0 HG2 PRO A 44 1.712 -6.797 1.829 1.00 0.65 H new ATOM 0 HG3 PRO A 44 0.365 -6.659 2.942 1.00 0.65 H new ATOM 0 HD2 PRO A 44 2.353 -4.725 2.746 1.00 0.57 H new ATOM 0 HD3 PRO A 44 1.415 -4.974 4.205 1.00 0.57 H new ATOM 667 N LYS A 45 4.779 -8.974 2.769 1.00 0.68 N ATOM 668 CA LYS A 45 5.566 -9.472 1.646 1.00 0.71 C ATOM 669 C LYS A 45 4.642 -9.903 0.511 1.00 0.74 C ATOM 670 O LYS A 45 3.468 -10.200 0.719 1.00 0.88 O ATOM 671 CB LYS A 45 6.460 -10.631 2.106 1.00 0.80 C ATOM 672 CG LYS A 45 7.291 -11.291 0.997 1.00 0.86 C ATOM 673 CD LYS A 45 8.310 -12.267 1.600 1.00 1.89 C ATOM 674 CE LYS A 45 8.981 -13.134 0.525 1.00 2.95 C ATOM 675 NZ LYS A 45 9.569 -12.334 -0.570 1.00 3.54 N ATOM 0 H LYS A 45 4.539 -9.693 3.451 1.00 0.68 H new ATOM 0 HA LYS A 45 6.209 -8.675 1.273 1.00 0.71 H new ATOM 0 HB2 LYS A 45 7.138 -10.263 2.877 1.00 0.80 H new ATOM 0 HB3 LYS A 45 5.832 -11.392 2.570 1.00 0.80 H new ATOM 0 HG2 LYS A 45 6.634 -11.821 0.308 1.00 0.86 H new ATOM 0 HG3 LYS A 45 7.809 -10.526 0.418 1.00 0.86 H new ATOM 0 HD2 LYS A 45 9.072 -11.707 2.142 1.00 1.89 H new ATOM 0 HD3 LYS A 45 7.811 -12.910 2.325 1.00 1.89 H new ATOM 0 HE2 LYS A 45 9.762 -13.738 0.987 1.00 2.95 H new ATOM 0 HE3 LYS A 45 8.246 -13.824 0.111 1.00 2.95 H new ATOM 0 HZ1 LYS A 45 10.151 -12.948 -1.175 1.00 3.54 H new ATOM 0 HZ2 LYS A 45 8.808 -11.910 -1.137 1.00 3.54 H new ATOM 0 HZ3 LYS A 45 10.163 -11.580 -0.169 1.00 3.54 H new ATOM 689 N VAL A 46 5.213 -9.948 -0.692 1.00 0.70 N ATOM 690 CA VAL A 46 4.544 -10.329 -1.928 1.00 0.74 C ATOM 691 C VAL A 46 5.390 -11.340 -2.714 1.00 0.72 C ATOM 692 O VAL A 46 6.527 -11.643 -2.336 1.00 0.77 O ATOM 693 CB VAL A 46 4.229 -9.067 -2.752 1.00 0.77 C ATOM 694 CG1 VAL A 46 3.286 -8.145 -1.965 1.00 1.07 C ATOM 695 CG2 VAL A 46 5.495 -8.302 -3.159 1.00 0.70 C ATOM 0 H VAL A 46 6.195 -9.710 -0.834 1.00 0.70 H new ATOM 0 HA VAL A 46 3.601 -10.823 -1.696 1.00 0.74 H new ATOM 0 HB VAL A 46 3.741 -9.395 -3.670 1.00 0.77 H new ATOM 0 HG11 VAL A 46 3.069 -7.255 -2.557 1.00 1.07 H new ATOM 0 HG12 VAL A 46 2.357 -8.673 -1.750 1.00 1.07 H new ATOM 0 HG13 VAL A 46 3.761 -7.851 -1.029 1.00 1.07 H new ATOM 0 HG21 VAL A 46 5.218 -7.421 -3.738 1.00 0.70 H new ATOM 0 HG22 VAL A 46 6.037 -7.993 -2.265 1.00 0.70 H new ATOM 0 HG23 VAL A 46 6.132 -8.948 -3.764 1.00 0.70 H new ATOM 705 N LYS A 47 4.808 -11.857 -3.802 1.00 0.77 N ATOM 706 CA LYS A 47 5.441 -12.777 -4.740 1.00 0.82 C ATOM 707 C LYS A 47 6.462 -12.047 -5.627 1.00 0.71 C ATOM 708 O LYS A 47 6.500 -10.817 -5.647 1.00 0.74 O ATOM 709 CB LYS A 47 4.348 -13.455 -5.586 1.00 1.00 C ATOM 710 CG LYS A 47 3.926 -14.813 -5.010 1.00 2.00 C ATOM 711 CD LYS A 47 2.826 -15.429 -5.887 1.00 2.61 C ATOM 712 CE LYS A 47 2.494 -16.860 -5.430 1.00 3.35 C ATOM 713 NZ LYS A 47 1.554 -17.541 -6.346 1.00 4.11 N ATOM 0 H LYS A 47 3.846 -11.634 -4.059 1.00 0.77 H new ATOM 0 HA LYS A 47 5.990 -13.539 -4.187 1.00 0.82 H new ATOM 0 HB2 LYS A 47 3.478 -12.801 -5.644 1.00 1.00 H new ATOM 0 HB3 LYS A 47 4.712 -13.592 -6.604 1.00 1.00 H new ATOM 0 HG2 LYS A 47 4.785 -15.482 -4.964 1.00 2.00 H new ATOM 0 HG3 LYS A 47 3.564 -14.689 -3.989 1.00 2.00 H new ATOM 0 HD2 LYS A 47 1.929 -14.811 -5.840 1.00 2.61 H new ATOM 0 HD3 LYS A 47 3.150 -15.442 -6.928 1.00 2.61 H new ATOM 0 HE2 LYS A 47 3.415 -17.439 -5.362 1.00 3.35 H new ATOM 0 HE3 LYS A 47 2.063 -16.828 -4.429 1.00 3.35 H new ATOM 0 HZ1 LYS A 47 1.362 -18.501 -5.995 1.00 4.11 H new ATOM 0 HZ2 LYS A 47 0.664 -17.005 -6.392 1.00 4.11 H new ATOM 0 HZ3 LYS A 47 1.974 -17.597 -7.296 1.00 4.11 H new ATOM 727 N PRO A 48 7.301 -12.799 -6.354 1.00 0.77 N ATOM 728 CA PRO A 48 8.343 -12.240 -7.196 1.00 0.78 C ATOM 729 C PRO A 48 7.739 -11.748 -8.514 1.00 0.69 C ATOM 730 O PRO A 48 6.616 -12.103 -8.866 1.00 0.68 O ATOM 731 CB PRO A 48 9.336 -13.385 -7.400 1.00 1.01 C ATOM 732 CG PRO A 48 8.460 -14.638 -7.348 1.00 1.11 C ATOM 733 CD PRO A 48 7.291 -14.251 -6.438 1.00 1.01 C ATOM 0 HA PRO A 48 8.836 -11.374 -6.755 1.00 0.78 H new ATOM 0 HB2 PRO A 48 9.856 -13.299 -8.354 1.00 1.01 H new ATOM 0 HB3 PRO A 48 10.099 -13.397 -6.621 1.00 1.01 H new ATOM 0 HG2 PRO A 48 8.113 -14.921 -8.342 1.00 1.11 H new ATOM 0 HG3 PRO A 48 9.009 -15.490 -6.948 1.00 1.11 H new ATOM 0 HD2 PRO A 48 6.346 -14.610 -6.845 1.00 1.01 H new ATOM 0 HD3 PRO A 48 7.403 -14.698 -5.450 1.00 1.01 H new ATOM 741 N GLY A 49 8.482 -10.901 -9.236 1.00 0.72 N ATOM 742 CA GLY A 49 8.043 -10.324 -10.500 1.00 0.71 C ATOM 743 C GLY A 49 6.819 -9.409 -10.362 1.00 0.65 C ATOM 744 O GLY A 49 6.212 -9.039 -11.365 1.00 0.95 O ATOM 0 H GLY A 49 9.413 -10.598 -8.951 1.00 0.72 H new ATOM 0 HA2 GLY A 49 8.865 -9.755 -10.936 1.00 0.71 H new ATOM 0 HA3 GLY A 49 7.808 -11.129 -11.196 1.00 0.71 H new ATOM 748 N VAL A 50 6.465 -9.033 -9.129 1.00 0.59 N ATOM 749 CA VAL A 50 5.278 -8.270 -8.782 1.00 0.64 C ATOM 750 C VAL A 50 5.714 -7.228 -7.749 1.00 0.65 C ATOM 751 O VAL A 50 5.939 -7.557 -6.588 1.00 0.91 O ATOM 752 CB VAL A 50 4.206 -9.241 -8.250 1.00 0.91 C ATOM 753 CG1 VAL A 50 3.050 -8.484 -7.595 1.00 1.12 C ATOM 754 CG2 VAL A 50 3.646 -10.106 -9.387 1.00 1.00 C ATOM 0 H VAL A 50 7.030 -9.267 -8.313 1.00 0.59 H new ATOM 0 HA VAL A 50 4.835 -7.753 -9.633 1.00 0.64 H new ATOM 0 HB VAL A 50 4.687 -9.876 -7.506 1.00 0.91 H new ATOM 0 HG11 VAL A 50 2.310 -9.196 -7.230 1.00 1.12 H new ATOM 0 HG12 VAL A 50 3.428 -7.893 -6.761 1.00 1.12 H new ATOM 0 HG13 VAL A 50 2.587 -7.823 -8.327 1.00 1.12 H new ATOM 0 HG21 VAL A 50 2.891 -10.784 -8.990 1.00 1.00 H new ATOM 0 HG22 VAL A 50 3.195 -9.464 -10.144 1.00 1.00 H new ATOM 0 HG23 VAL A 50 4.454 -10.685 -9.836 1.00 1.00 H new ATOM 764 N GLY A 51 5.891 -5.976 -8.177 1.00 0.62 N ATOM 765 CA GLY A 51 6.539 -4.971 -7.357 1.00 0.67 C ATOM 766 C GLY A 51 5.655 -4.450 -6.229 1.00 0.50 C ATOM 767 O GLY A 51 4.425 -4.579 -6.250 1.00 0.45 O ATOM 0 H GLY A 51 5.590 -5.641 -9.092 1.00 0.62 H new ATOM 0 HA2 GLY A 51 7.449 -5.392 -6.931 1.00 0.67 H new ATOM 0 HA3 GLY A 51 6.840 -4.135 -7.989 1.00 0.67 H new ATOM 771 N ILE A 52 6.328 -3.834 -5.256 1.00 0.50 N ATOM 772 CA ILE A 52 5.787 -3.291 -4.018 1.00 0.35 C ATOM 773 C ILE A 52 6.537 -1.989 -3.699 1.00 0.40 C ATOM 774 O ILE A 52 7.589 -1.723 -4.286 1.00 0.64 O ATOM 775 CB ILE A 52 5.937 -4.336 -2.884 1.00 0.45 C ATOM 776 CG1 ILE A 52 5.063 -3.975 -1.666 1.00 0.64 C ATOM 777 CG2 ILE A 52 7.408 -4.522 -2.480 1.00 0.84 C ATOM 778 CD1 ILE A 52 5.113 -5.036 -0.565 1.00 1.51 C ATOM 0 H ILE A 52 7.336 -3.694 -5.321 1.00 0.50 H new ATOM 0 HA ILE A 52 4.724 -3.069 -4.117 1.00 0.35 H new ATOM 0 HB ILE A 52 5.581 -5.290 -3.273 1.00 0.45 H new ATOM 0 HG12 ILE A 52 5.393 -3.019 -1.258 1.00 0.64 H new ATOM 0 HG13 ILE A 52 4.031 -3.844 -1.991 1.00 0.64 H new ATOM 0 HG21 ILE A 52 7.476 -5.262 -1.682 1.00 0.84 H new ATOM 0 HG22 ILE A 52 7.982 -4.864 -3.342 1.00 0.84 H new ATOM 0 HG23 ILE A 52 7.812 -3.572 -2.129 1.00 0.84 H new ATOM 0 HD11 ILE A 52 4.479 -4.728 0.266 1.00 1.51 H new ATOM 0 HD12 ILE A 52 4.756 -5.987 -0.960 1.00 1.51 H new ATOM 0 HD13 ILE A 52 6.139 -5.150 -0.216 1.00 1.51 H new ATOM 790 N HIS A 53 5.999 -1.182 -2.783 1.00 0.30 N ATOM 791 CA HIS A 53 6.678 -0.130 -2.041 1.00 0.33 C ATOM 792 C HIS A 53 5.956 -0.007 -0.695 1.00 0.27 C ATOM 793 O HIS A 53 4.761 -0.285 -0.646 1.00 0.45 O ATOM 794 CB HIS A 53 6.595 1.172 -2.843 1.00 0.49 C ATOM 795 CG HIS A 53 6.891 2.423 -2.049 1.00 1.22 C ATOM 796 ND1 HIS A 53 8.142 2.930 -1.747 1.00 1.83 N ATOM 797 CD2 HIS A 53 5.952 3.225 -1.456 1.00 2.91 C ATOM 798 CE1 HIS A 53 7.963 4.029 -0.987 1.00 2.49 C ATOM 799 NE2 HIS A 53 6.641 4.227 -0.803 1.00 3.26 N ATOM 0 H HIS A 53 5.014 -1.254 -2.527 1.00 0.30 H new ATOM 0 HA HIS A 53 7.733 -0.351 -1.876 1.00 0.33 H new ATOM 0 HB2 HIS A 53 7.294 1.114 -3.677 1.00 0.49 H new ATOM 0 HB3 HIS A 53 5.596 1.257 -3.270 1.00 0.49 H new ATOM 0 HD1 HIS A 53 9.037 2.543 -2.045 1.00 1.83 H new ATOM 0 HD2 HIS A 53 4.880 3.098 -1.492 1.00 2.91 H new ATOM 0 HE1 HIS A 53 8.751 4.651 -0.589 1.00 2.49 H new ATOM 808 N CYS A 54 6.650 0.425 0.364 1.00 0.36 N ATOM 809 CA CYS A 54 6.069 0.688 1.680 1.00 0.33 C ATOM 810 C CYS A 54 6.506 2.073 2.152 1.00 0.35 C ATOM 811 O CYS A 54 7.499 2.599 1.647 1.00 0.48 O ATOM 812 CB CYS A 54 6.476 -0.390 2.687 1.00 0.55 C ATOM 813 SG CYS A 54 5.791 -2.039 2.387 1.00 1.32 S ATOM 0 H CYS A 54 7.653 0.605 0.326 1.00 0.36 H new ATOM 0 HA CYS A 54 4.982 0.662 1.603 1.00 0.33 H new ATOM 0 HB2 CYS A 54 7.563 -0.464 2.694 1.00 0.55 H new ATOM 0 HB3 CYS A 54 6.172 -0.065 3.682 1.00 0.55 H new ATOM 818 N CYS A 55 5.766 2.684 3.083 1.00 0.33 N ATOM 819 CA CYS A 55 6.070 3.982 3.661 1.00 0.39 C ATOM 820 C CYS A 55 5.349 4.119 4.999 1.00 0.32 C ATOM 821 O CYS A 55 4.516 3.279 5.337 1.00 0.30 O ATOM 822 CB CYS A 55 5.716 5.108 2.686 1.00 0.49 C ATOM 823 SG CYS A 55 4.033 5.138 2.013 1.00 0.51 S ATOM 0 H CYS A 55 4.914 2.270 3.462 1.00 0.33 H new ATOM 0 HA CYS A 55 7.141 4.062 3.846 1.00 0.39 H new ATOM 0 HB2 CYS A 55 5.893 6.058 3.191 1.00 0.49 H new ATOM 0 HB3 CYS A 55 6.412 5.058 1.848 1.00 0.49 H new ATOM 828 N GLN A 56 5.721 5.143 5.775 1.00 0.45 N ATOM 829 CA GLN A 56 5.426 5.233 7.205 1.00 0.43 C ATOM 830 C GLN A 56 4.882 6.606 7.607 1.00 0.45 C ATOM 831 O GLN A 56 5.276 7.175 8.628 1.00 0.68 O ATOM 832 CB GLN A 56 6.672 4.820 8.009 1.00 0.56 C ATOM 833 CG GLN A 56 7.911 5.681 7.710 1.00 1.97 C ATOM 834 CD GLN A 56 9.095 5.321 8.606 1.00 2.64 C ATOM 835 OE1 GLN A 56 9.072 4.325 9.320 1.00 3.00 O ATOM 836 NE2 GLN A 56 10.148 6.132 8.575 1.00 3.97 N ATOM 0 H GLN A 56 6.243 5.944 5.419 1.00 0.45 H new ATOM 0 HA GLN A 56 4.621 4.537 7.441 1.00 0.43 H new ATOM 0 HB2 GLN A 56 6.445 4.883 9.073 1.00 0.56 H new ATOM 0 HB3 GLN A 56 6.904 3.777 7.793 1.00 0.56 H new ATOM 0 HG2 GLN A 56 8.196 5.554 6.666 1.00 1.97 H new ATOM 0 HG3 GLN A 56 7.661 6.733 7.846 1.00 1.97 H new ATOM 0 HE21 GLN A 56 10.141 6.954 7.972 1.00 3.97 H new ATOM 0 HE22 GLN A 56 10.963 5.932 9.155 1.00 3.97 H new ATOM 845 N SER A 57 3.930 7.139 6.842 1.00 0.43 N ATOM 846 CA SER A 57 3.250 8.378 7.196 1.00 0.43 C ATOM 847 C SER A 57 1.804 8.344 6.706 1.00 0.46 C ATOM 848 O SER A 57 1.458 7.585 5.799 1.00 0.54 O ATOM 849 CB SER A 57 4.033 9.592 6.682 1.00 0.56 C ATOM 850 OG SER A 57 5.402 9.469 7.023 1.00 1.67 O ATOM 0 H SER A 57 3.612 6.725 5.966 1.00 0.43 H new ATOM 0 HA SER A 57 3.213 8.476 8.281 1.00 0.43 H new ATOM 0 HB2 SER A 57 3.926 9.672 5.600 1.00 0.56 H new ATOM 0 HB3 SER A 57 3.624 10.507 7.112 1.00 0.56 H new ATOM 0 HG SER A 57 5.894 10.248 6.689 1.00 1.67 H new ATOM 856 N ASP A 58 0.949 9.136 7.349 1.00 0.49 N ATOM 857 CA ASP A 58 -0.485 9.139 7.119 1.00 0.57 C ATOM 858 C ASP A 58 -0.757 9.535 5.679 1.00 0.64 C ATOM 859 O ASP A 58 -0.300 10.586 5.230 1.00 0.86 O ATOM 860 CB ASP A 58 -1.163 10.082 8.126 1.00 0.67 C ATOM 861 CG ASP A 58 -0.565 9.876 9.504 1.00 1.95 C ATOM 862 OD1 ASP A 58 0.534 10.432 9.726 1.00 3.12 O ATOM 863 OD2 ASP A 58 -1.048 8.980 10.232 1.00 2.92 O ATOM 0 H ASP A 58 1.245 9.806 8.059 1.00 0.49 H new ATOM 0 HA ASP A 58 -0.904 8.144 7.273 1.00 0.57 H new ATOM 0 HB2 ASP A 58 -1.032 11.118 7.814 1.00 0.67 H new ATOM 0 HB3 ASP A 58 -2.236 9.890 8.152 1.00 0.67 H new ATOM 868 N LYS A 59 -1.473 8.679 4.946 1.00 0.56 N ATOM 869 CA LYS A 59 -1.774 8.893 3.541 1.00 0.60 C ATOM 870 C LYS A 59 -0.499 8.991 2.682 1.00 0.61 C ATOM 871 O LYS A 59 -0.514 9.629 1.633 1.00 0.78 O ATOM 872 CB LYS A 59 -2.663 10.142 3.397 1.00 0.75 C ATOM 873 CG LYS A 59 -3.961 10.039 4.206 1.00 0.99 C ATOM 874 CD LYS A 59 -4.986 11.113 3.810 1.00 1.31 C ATOM 875 CE LYS A 59 -4.711 12.517 4.370 1.00 1.55 C ATOM 876 NZ LYS A 59 -3.542 13.173 3.747 1.00 2.62 N ATOM 0 H LYS A 59 -1.860 7.813 5.320 1.00 0.56 H new ATOM 0 HA LYS A 59 -2.319 8.027 3.165 1.00 0.60 H new ATOM 0 HB2 LYS A 59 -2.105 11.020 3.723 1.00 0.75 H new ATOM 0 HB3 LYS A 59 -2.906 10.291 2.345 1.00 0.75 H new ATOM 0 HG2 LYS A 59 -4.399 9.052 4.060 1.00 0.99 H new ATOM 0 HG3 LYS A 59 -3.732 10.133 5.268 1.00 0.99 H new ATOM 0 HD2 LYS A 59 -5.023 11.174 2.722 1.00 1.31 H new ATOM 0 HD3 LYS A 59 -5.972 10.792 4.145 1.00 1.31 H new ATOM 0 HE2 LYS A 59 -5.592 13.140 4.220 1.00 1.55 H new ATOM 0 HE3 LYS A 59 -4.550 12.447 5.446 1.00 1.55 H new ATOM 0 HZ1 LYS A 59 -3.724 14.193 3.655 1.00 2.62 H new ATOM 0 HZ2 LYS A 59 -2.702 13.024 4.342 1.00 2.62 H new ATOM 0 HZ3 LYS A 59 -3.376 12.765 2.805 1.00 2.62 H new ATOM 890 N CYS A 60 0.606 8.353 3.087 1.00 0.55 N ATOM 891 CA CYS A 60 1.845 8.395 2.307 1.00 0.55 C ATOM 892 C CYS A 60 1.694 7.688 0.957 1.00 0.64 C ATOM 893 O CYS A 60 2.240 8.133 -0.051 1.00 0.85 O ATOM 894 CB CYS A 60 3.012 7.816 3.113 1.00 0.45 C ATOM 895 SG CYS A 60 2.923 6.049 3.508 1.00 0.42 S ATOM 0 H CYS A 60 0.666 7.805 3.945 1.00 0.55 H new ATOM 0 HA CYS A 60 2.065 9.441 2.094 1.00 0.55 H new ATOM 0 HB2 CYS A 60 3.933 7.996 2.558 1.00 0.45 H new ATOM 0 HB3 CYS A 60 3.090 8.371 4.048 1.00 0.45 H new ATOM 900 N ASN A 61 0.956 6.578 0.919 1.00 0.53 N ATOM 901 CA ASN A 61 0.824 5.730 -0.254 1.00 0.63 C ATOM 902 C ASN A 61 -0.191 6.302 -1.250 1.00 0.86 C ATOM 903 O ASN A 61 -1.111 5.596 -1.641 1.00 1.14 O ATOM 904 CB ASN A 61 0.469 4.292 0.182 1.00 0.53 C ATOM 905 CG ASN A 61 -0.945 4.151 0.757 1.00 0.43 C ATOM 906 OD1 ASN A 61 -1.464 5.069 1.391 1.00 0.50 O ATOM 907 ND2 ASN A 61 -1.573 2.995 0.557 1.00 0.44 N ATOM 0 H ASN A 61 0.425 6.241 1.722 1.00 0.53 H new ATOM 0 HA ASN A 61 1.779 5.700 -0.778 1.00 0.63 H new ATOM 0 HB2 ASN A 61 0.570 3.627 -0.676 1.00 0.53 H new ATOM 0 HB3 ASN A 61 1.190 3.961 0.929 1.00 0.53 H new ATOM 0 HD21 ASN A 61 -2.510 2.852 0.933 1.00 0.44 H new ATOM 0 HD22 ASN A 61 -1.117 2.252 0.027 1.00 0.44 H new ATOM 914 N TYR A 62 -0.043 7.562 -1.666 1.00 0.88 N ATOM 915 CA TYR A 62 -1.001 8.238 -2.530 1.00 1.23 C ATOM 916 C TYR A 62 -1.279 7.458 -3.801 1.00 1.63 C ATOM 917 O TYR A 62 -0.353 6.898 -4.383 1.00 1.74 O ATOM 918 CB TYR A 62 -0.472 9.620 -2.904 1.00 1.05 C ATOM 919 CG TYR A 62 -1.491 10.740 -2.857 1.00 1.71 C ATOM 920 CD1 TYR A 62 -2.563 10.759 -3.768 1.00 2.02 C ATOM 921 CD2 TYR A 62 -1.353 11.779 -1.918 1.00 3.07 C ATOM 922 CE1 TYR A 62 -3.513 11.796 -3.717 1.00 2.65 C ATOM 923 CE2 TYR A 62 -2.299 12.816 -1.872 1.00 3.80 C ATOM 924 CZ TYR A 62 -3.381 12.823 -2.766 1.00 3.29 C ATOM 925 OH TYR A 62 -4.342 13.782 -2.655 1.00 4.14 O ATOM 0 H TYR A 62 0.754 8.143 -1.408 1.00 0.88 H new ATOM 0 HA TYR A 62 -1.934 8.321 -1.973 1.00 1.23 H new ATOM 0 HB2 TYR A 62 0.349 9.870 -2.232 1.00 1.05 H new ATOM 0 HB3 TYR A 62 -0.057 9.571 -3.911 1.00 1.05 H new ATOM 0 HD1 TYR A 62 -2.657 9.977 -4.507 1.00 2.02 H new ATOM 0 HD2 TYR A 62 -0.519 11.779 -1.232 1.00 3.07 H new ATOM 0 HE1 TYR A 62 -4.343 11.803 -4.408 1.00 2.65 H new ATOM 0 HE2 TYR A 62 -2.194 13.610 -1.147 1.00 3.80 H new ATOM 0 HH TYR A 62 -4.094 14.414 -1.948 1.00 4.14 H new