USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 456 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 -79:sc= 0.899 USER MOD Set 1.2: A 59 LYS NZ :NH3+ -157:sc= 0.757 (180deg=-1.15) USER MOD Single : A 1 ARG N :NH3+ 143:sc= 1.32 (180deg=1.1) USER MOD Single : A 5 ASN :FLIP amide:sc= -0.343 F(o=-1.3,f=-0.34) USER MOD Single : A 6 HIS : +bothHN:sc= -3.67 K(o=-3.7,f=-7.6!) USER MOD Single : A 7 GLN : amide:sc= 1.22 K(o=1.2,f=-0.16) USER MOD Single : A 8 SER OG : rot 161:sc= 0.526 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.221 USER MOD Single : A 10 THR OG1 : rot -67:sc= 1.59 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+ -176:sc= 0 (180deg=-0.0125) USER MOD Single : A 16 SER OG : rot 14:sc= 0.0118 USER MOD Single : A 22 ASN : amide:sc= -0.0466 X(o=-0.047,f=-0.27) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 135:sc= 1.4 (180deg=0.684) USER MOD Single : A 28 TYR OH : rot 24:sc= 1.23 USER MOD Single : A 32 HIS : no HE2:sc= -0.932! C(o=-0.93!,f=-6.4!) USER MOD Single : A 35 THR OG1 : rot -40:sc= 0.773 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0.047 (180deg=0.047) USER MOD Single : A 53 HIS : no HD1:sc= -0.119 X(o=-0.12,f=-0.015) USER MOD Single : A 56 GLN : amide:sc= -0.376 X(o=-0.38,f=-0.33) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= 0.982 K(o=0.98,f=-9.8!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.087 4.728 11.470 1.00 1.19 N ATOM 2 CA ARG A 1 -2.825 5.530 10.257 1.00 0.89 C ATOM 3 C ARG A 1 -4.095 5.629 9.409 1.00 0.50 C ATOM 4 O ARG A 1 -5.011 4.840 9.613 1.00 0.58 O ATOM 5 CB ARG A 1 -1.691 4.913 9.420 1.00 1.32 C ATOM 6 CG ARG A 1 -0.292 5.099 10.028 1.00 1.47 C ATOM 7 CD ARG A 1 0.344 6.389 9.500 1.00 1.04 C ATOM 8 NE ARG A 1 1.688 6.635 10.057 1.00 1.33 N ATOM 9 CZ ARG A 1 2.079 7.629 10.880 1.00 2.36 C ATOM 10 NH1 ARG A 1 1.242 8.578 11.308 1.00 3.02 N ATOM 11 NH2 ARG A 1 3.359 7.683 11.250 1.00 3.08 N ATOM 0 H1 ARG A 1 -2.251 4.151 11.692 1.00 1.19 H new ATOM 0 H2 ARG A 1 -3.292 5.363 12.268 1.00 1.19 H new ATOM 0 H3 ARG A 1 -3.903 4.105 11.305 1.00 1.19 H new ATOM 0 HA ARG A 1 -2.518 6.528 10.572 1.00 0.89 H new ATOM 0 HB2 ARG A 1 -1.883 3.847 9.296 1.00 1.32 H new ATOM 0 HB3 ARG A 1 -1.705 5.357 8.425 1.00 1.32 H new ATOM 0 HG2 ARG A 1 -0.362 5.137 11.115 1.00 1.47 H new ATOM 0 HG3 ARG A 1 0.338 4.245 9.779 1.00 1.47 H new ATOM 0 HD2 ARG A 1 0.410 6.337 8.413 1.00 1.04 H new ATOM 0 HD3 ARG A 1 -0.303 7.232 9.740 1.00 1.04 H new ATOM 0 HE ARG A 1 2.412 5.970 9.785 1.00 1.33 H new ATOM 0 HH11 ARG A 1 0.266 8.568 11.012 1.00 3.02 H new ATOM 0 HH12 ARG A 1 1.579 9.312 11.930 1.00 3.02 H new ATOM 0 HH21 ARG A 1 4.018 6.982 10.911 1.00 3.08 H new ATOM 0 HH22 ARG A 1 3.679 8.425 11.872 1.00 3.08 H new ATOM 25 N ILE A 2 -4.142 6.563 8.460 1.00 0.40 N ATOM 26 CA ILE A 2 -5.147 6.701 7.419 1.00 0.39 C ATOM 27 C ILE A 2 -4.383 6.794 6.107 1.00 0.66 C ATOM 28 O ILE A 2 -3.418 7.546 6.002 1.00 0.96 O ATOM 29 CB ILE A 2 -6.028 7.941 7.648 1.00 0.64 C ATOM 30 CG1 ILE A 2 -6.691 7.881 9.041 1.00 0.89 C ATOM 31 CG2 ILE A 2 -7.082 8.054 6.533 1.00 0.81 C ATOM 32 CD1 ILE A 2 -7.612 9.064 9.337 1.00 1.32 C ATOM 0 H ILE A 2 -3.429 7.290 8.398 1.00 0.40 H new ATOM 0 HA ILE A 2 -5.830 5.852 7.416 1.00 0.39 H new ATOM 0 HB ILE A 2 -5.402 8.833 7.615 1.00 0.64 H new ATOM 0 HG12 ILE A 2 -7.264 6.957 9.121 1.00 0.89 H new ATOM 0 HG13 ILE A 2 -5.912 7.839 9.802 1.00 0.89 H new ATOM 0 HG21 ILE A 2 -7.700 8.935 6.705 1.00 0.81 H new ATOM 0 HG22 ILE A 2 -6.583 8.143 5.568 1.00 0.81 H new ATOM 0 HG23 ILE A 2 -7.711 7.164 6.535 1.00 0.81 H new ATOM 0 HD11 ILE A 2 -8.040 8.951 10.333 1.00 1.32 H new ATOM 0 HD12 ILE A 2 -7.040 9.991 9.291 1.00 1.32 H new ATOM 0 HD13 ILE A 2 -8.413 9.095 8.599 1.00 1.32 H new ATOM 44 N CYS A 3 -4.785 6.011 5.113 1.00 0.66 N ATOM 45 CA CYS A 3 -3.997 5.785 3.914 1.00 0.75 C ATOM 46 C CYS A 3 -4.943 5.403 2.793 1.00 0.50 C ATOM 47 O CYS A 3 -6.150 5.293 3.018 1.00 0.56 O ATOM 48 CB CYS A 3 -2.967 4.691 4.201 1.00 1.01 C ATOM 49 SG CYS A 3 -1.391 5.322 4.818 1.00 1.96 S ATOM 0 H CYS A 3 -5.675 5.512 5.119 1.00 0.66 H new ATOM 0 HA CYS A 3 -3.453 6.680 3.612 1.00 0.75 H new ATOM 0 HB2 CYS A 3 -3.382 3.997 4.932 1.00 1.01 H new ATOM 0 HB3 CYS A 3 -2.789 4.123 3.288 1.00 1.01 H new ATOM 54 N TYR A 4 -4.419 5.233 1.576 1.00 0.50 N ATOM 55 CA TYR A 4 -5.267 4.910 0.448 1.00 0.61 C ATOM 56 C TYR A 4 -5.350 3.407 0.220 1.00 0.57 C ATOM 57 O TYR A 4 -4.406 2.666 0.497 1.00 0.54 O ATOM 58 CB TYR A 4 -4.889 5.689 -0.808 1.00 0.86 C ATOM 59 CG TYR A 4 -4.601 7.164 -0.571 1.00 0.64 C ATOM 60 CD1 TYR A 4 -5.628 8.129 -0.558 1.00 1.74 C ATOM 61 CD2 TYR A 4 -3.283 7.573 -0.332 1.00 1.83 C ATOM 62 CE1 TYR A 4 -5.318 9.495 -0.424 1.00 1.64 C ATOM 63 CE2 TYR A 4 -2.963 8.934 -0.250 1.00 2.06 C ATOM 64 CZ TYR A 4 -3.981 9.898 -0.289 1.00 0.95 C ATOM 65 OH TYR A 4 -3.660 11.194 0.010 1.00 1.41 O ATOM 0 H TYR A 4 -3.426 5.314 1.358 1.00 0.50 H new ATOM 0 HA TYR A 4 -6.276 5.238 0.699 1.00 0.61 H new ATOM 0 HB2 TYR A 4 -4.009 5.227 -1.256 1.00 0.86 H new ATOM 0 HB3 TYR A 4 -5.699 5.601 -1.532 1.00 0.86 H new ATOM 0 HD1 TYR A 4 -6.658 7.819 -0.651 1.00 1.74 H new ATOM 0 HD2 TYR A 4 -2.507 6.832 -0.210 1.00 1.83 H new ATOM 0 HE1 TYR A 4 -6.108 10.232 -0.425 1.00 1.64 H new ATOM 0 HE2 TYR A 4 -1.932 9.241 -0.157 1.00 2.06 H new ATOM 0 HH TYR A 4 -3.724 11.742 -0.800 1.00 1.41 H new ATOM 75 N ASN A 5 -6.518 2.998 -0.281 1.00 0.65 N ATOM 76 CA ASN A 5 -6.886 1.632 -0.651 1.00 0.67 C ATOM 77 C ASN A 5 -7.518 1.634 -2.051 1.00 0.71 C ATOM 78 O ASN A 5 -8.244 0.712 -2.408 1.00 1.00 O ATOM 79 CB ASN A 5 -7.866 1.047 0.382 1.00 0.70 C ATOM 80 CG ASN A 5 -9.249 1.698 0.309 1.00 0.92 C ATOM 81 OD1 ASN A 5 -9.331 2.991 0.609 1.00 2.17 O flip ATOM 82 ND2 ASN A 5 -10.248 1.051 0.016 1.00 1.51 N flip ATOM 0 H ASN A 5 -7.280 3.655 -0.449 1.00 0.65 H new ATOM 0 HA ASN A 5 -5.992 1.009 -0.665 1.00 0.67 H new ATOM 0 HB2 ASN A 5 -7.964 -0.026 0.219 1.00 0.70 H new ATOM 0 HB3 ASN A 5 -7.457 1.181 1.383 1.00 0.70 H new ATOM 0 HD21 ASN A 5 -10.165 0.060 -0.211 1.00 1.51 H new ATOM 0 HD22 ASN A 5 -11.162 1.504 -0.001 1.00 1.51 H new ATOM 89 N HIS A 6 -7.270 2.692 -2.831 1.00 0.62 N ATOM 90 CA HIS A 6 -7.694 2.766 -4.221 1.00 0.63 C ATOM 91 C HIS A 6 -6.654 2.076 -5.102 1.00 0.52 C ATOM 92 O HIS A 6 -5.495 1.978 -4.709 1.00 0.67 O ATOM 93 CB HIS A 6 -7.929 4.229 -4.614 1.00 0.77 C ATOM 94 CG HIS A 6 -6.825 5.216 -4.266 1.00 0.91 C ATOM 95 ND1 HIS A 6 -6.903 6.329 -3.435 1.00 2.47 N ATOM 96 CD2 HIS A 6 -5.608 5.257 -4.883 1.00 1.26 C ATOM 97 CE1 HIS A 6 -5.759 7.038 -3.603 1.00 1.95 C ATOM 98 NE2 HIS A 6 -4.948 6.379 -4.442 1.00 0.78 N ATOM 0 H HIS A 6 -6.768 3.520 -2.509 1.00 0.62 H new ATOM 0 HA HIS A 6 -8.640 2.244 -4.362 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -8.095 4.270 -5.691 1.00 0.77 H new ATOM 0 HB3 HIS A 6 -8.849 4.566 -4.137 1.00 0.77 H new ATOM 0 HD1 HIS A 6 -7.677 6.568 -2.815 1.00 2.47 H new ATOM 0 HD2 HIS A 6 -5.231 4.535 -5.592 1.00 1.26 H new ATOM 0 HE1 HIS A 6 -5.537 7.985 -3.134 1.00 1.95 H new ATOM 0 HE2 HIS A 6 -4.004 6.661 -4.707 1.00 0.78 H new ATOM 107 N GLN A 7 -7.042 1.605 -6.286 1.00 0.66 N ATOM 108 CA GLN A 7 -6.160 0.790 -7.106 1.00 0.83 C ATOM 109 C GLN A 7 -5.424 1.699 -8.095 1.00 1.29 C ATOM 110 O GLN A 7 -5.320 2.910 -7.875 1.00 1.83 O ATOM 111 CB GLN A 7 -6.998 -0.310 -7.772 1.00 1.26 C ATOM 112 CG GLN A 7 -7.847 -1.057 -6.731 1.00 1.69 C ATOM 113 CD GLN A 7 -8.551 -2.279 -7.311 1.00 1.86 C ATOM 114 OE1 GLN A 7 -9.662 -2.168 -7.820 1.00 2.63 O ATOM 115 NE2 GLN A 7 -7.930 -3.451 -7.252 1.00 2.61 N ATOM 0 H GLN A 7 -7.961 1.776 -6.695 1.00 0.66 H new ATOM 0 HA GLN A 7 -5.392 0.290 -6.516 1.00 0.83 H new ATOM 0 HB2 GLN A 7 -7.647 0.130 -8.529 1.00 1.26 H new ATOM 0 HB3 GLN A 7 -6.342 -1.013 -8.284 1.00 1.26 H new ATOM 0 HG2 GLN A 7 -7.209 -1.369 -5.904 1.00 1.69 H new ATOM 0 HG3 GLN A 7 -8.591 -0.376 -6.319 1.00 1.69 H new ATOM 0 HE21 GLN A 7 -7.007 -3.518 -6.824 1.00 2.61 H new ATOM 0 HE22 GLN A 7 -8.376 -4.284 -7.635 1.00 2.61 H new ATOM 124 N SER A 8 -4.951 1.173 -9.226 1.00 1.28 N ATOM 125 CA SER A 8 -4.860 2.020 -10.406 1.00 1.58 C ATOM 126 C SER A 8 -6.284 2.417 -10.803 1.00 1.88 C ATOM 127 O SER A 8 -7.235 1.971 -10.167 1.00 2.41 O ATOM 128 CB SER A 8 -4.171 1.286 -11.558 1.00 1.67 C ATOM 129 OG SER A 8 -3.766 2.163 -12.588 1.00 2.91 O ATOM 0 H SER A 8 -4.639 0.209 -9.346 1.00 1.28 H new ATOM 0 HA SER A 8 -4.262 2.904 -10.184 1.00 1.58 H new ATOM 0 HB2 SER A 8 -3.301 0.752 -11.176 1.00 1.67 H new ATOM 0 HB3 SER A 8 -4.850 0.538 -11.967 1.00 1.67 H new ATOM 0 HG SER A 8 -3.087 1.725 -13.142 1.00 2.91 H new ATOM 135 N THR A 9 -6.421 3.213 -11.863 1.00 2.36 N ATOM 136 CA THR A 9 -7.630 3.316 -12.686 1.00 2.86 C ATOM 137 C THR A 9 -8.996 3.326 -11.955 1.00 2.02 C ATOM 138 O THR A 9 -9.998 2.950 -12.560 1.00 2.75 O ATOM 139 CB THR A 9 -7.558 2.209 -13.764 1.00 4.24 C ATOM 140 OG1 THR A 9 -7.116 0.982 -13.202 1.00 4.71 O ATOM 141 CG2 THR A 9 -6.585 2.602 -14.880 1.00 6.08 C ATOM 0 H THR A 9 -5.671 3.824 -12.185 1.00 2.36 H new ATOM 0 HA THR A 9 -7.616 4.317 -13.118 1.00 2.86 H new ATOM 0 HB THR A 9 -8.562 2.088 -14.170 1.00 4.24 H new ATOM 0 HG1 THR A 9 -7.080 0.296 -13.901 1.00 4.71 H new ATOM 0 HG21 THR A 9 -6.550 1.810 -15.628 1.00 6.08 H new ATOM 0 HG22 THR A 9 -6.922 3.527 -15.348 1.00 6.08 H new ATOM 0 HG23 THR A 9 -5.590 2.749 -14.460 1.00 6.08 H new ATOM 149 N THR A 10 -9.081 3.774 -10.695 1.00 1.39 N ATOM 150 CA THR A 10 -10.311 3.698 -9.902 1.00 1.92 C ATOM 151 C THR A 10 -10.514 4.949 -9.040 1.00 1.47 C ATOM 152 O THR A 10 -9.603 5.759 -8.868 1.00 1.02 O ATOM 153 CB THR A 10 -10.327 2.414 -9.047 1.00 3.31 C ATOM 154 OG1 THR A 10 -9.166 2.330 -8.240 1.00 3.85 O ATOM 155 CG2 THR A 10 -10.434 1.151 -9.912 1.00 3.85 C ATOM 0 H THR A 10 -8.298 4.199 -10.199 1.00 1.39 H new ATOM 0 HA THR A 10 -11.151 3.655 -10.596 1.00 1.92 H new ATOM 0 HB THR A 10 -11.210 2.472 -8.410 1.00 3.31 H new ATOM 0 HG1 THR A 10 -8.380 2.197 -8.810 1.00 3.85 H new ATOM 0 HG21 THR A 10 -10.442 0.270 -9.270 1.00 3.85 H new ATOM 0 HG22 THR A 10 -11.356 1.185 -10.493 1.00 3.85 H new ATOM 0 HG23 THR A 10 -9.581 1.100 -10.588 1.00 3.85 H new ATOM 163 N ARG A 11 -11.736 5.114 -8.514 1.00 1.98 N ATOM 164 CA ARG A 11 -12.124 6.229 -7.660 1.00 1.95 C ATOM 165 C ARG A 11 -11.203 6.305 -6.437 1.00 1.45 C ATOM 166 O ARG A 11 -11.277 5.444 -5.559 1.00 1.53 O ATOM 167 CB ARG A 11 -13.596 6.044 -7.241 1.00 2.64 C ATOM 168 CG ARG A 11 -14.173 7.183 -6.382 1.00 2.91 C ATOM 169 CD ARG A 11 -14.174 8.531 -7.116 1.00 2.47 C ATOM 170 NE ARG A 11 -14.846 9.582 -6.332 1.00 3.18 N ATOM 171 CZ ARG A 11 -16.162 9.853 -6.342 1.00 4.33 C ATOM 172 NH1 ARG A 11 -17.005 9.061 -7.014 1.00 5.17 N ATOM 173 NH2 ARG A 11 -16.630 10.917 -5.678 1.00 5.35 N ATOM 0 H ARG A 11 -12.496 4.455 -8.679 1.00 1.98 H new ATOM 0 HA ARG A 11 -12.025 7.169 -8.204 1.00 1.95 H new ATOM 0 HB2 ARG A 11 -14.204 5.942 -8.140 1.00 2.64 H new ATOM 0 HB3 ARG A 11 -13.686 5.109 -6.687 1.00 2.64 H new ATOM 0 HG2 ARG A 11 -15.192 6.932 -6.089 1.00 2.91 H new ATOM 0 HG3 ARG A 11 -13.591 7.273 -5.465 1.00 2.91 H new ATOM 0 HD2 ARG A 11 -13.147 8.833 -7.323 1.00 2.47 H new ATOM 0 HD3 ARG A 11 -14.674 8.420 -8.078 1.00 2.47 H new ATOM 0 HE ARG A 11 -14.259 10.156 -5.727 1.00 3.18 H new ATOM 0 HH11 ARG A 11 -16.649 8.250 -7.520 1.00 5.17 H new ATOM 0 HH12 ARG A 11 -18.004 9.268 -7.021 1.00 5.17 H new ATOM 0 HH21 ARG A 11 -15.988 11.521 -5.165 1.00 5.35 H new ATOM 0 HH22 ARG A 11 -17.629 11.124 -5.685 1.00 5.35 H new ATOM 187 N ALA A 12 -10.346 7.331 -6.351 1.00 1.26 N ATOM 188 CA ALA A 12 -9.510 7.483 -5.171 1.00 1.06 C ATOM 189 C ALA A 12 -10.377 7.658 -3.923 1.00 0.93 C ATOM 190 O ALA A 12 -11.200 8.567 -3.849 1.00 1.20 O ATOM 191 CB ALA A 12 -8.461 8.594 -5.295 1.00 1.26 C ATOM 0 H ALA A 12 -10.220 8.046 -7.067 1.00 1.26 H new ATOM 0 HA ALA A 12 -8.936 6.561 -5.075 1.00 1.06 H new ATOM 0 HB1 ALA A 12 -7.877 8.647 -4.376 1.00 1.26 H new ATOM 0 HB2 ALA A 12 -7.800 8.378 -6.134 1.00 1.26 H new ATOM 0 HB3 ALA A 12 -8.960 9.548 -5.463 1.00 1.26 H new ATOM 197 N THR A 13 -10.167 6.774 -2.949 1.00 0.76 N ATOM 198 CA THR A 13 -10.746 6.796 -1.622 1.00 0.69 C ATOM 199 C THR A 13 -9.606 6.526 -0.631 1.00 0.59 C ATOM 200 O THR A 13 -8.489 6.203 -1.063 1.00 0.67 O ATOM 201 CB THR A 13 -11.841 5.720 -1.549 1.00 0.94 C ATOM 202 OG1 THR A 13 -11.341 4.506 -2.072 1.00 1.13 O ATOM 203 CG2 THR A 13 -13.079 6.126 -2.355 1.00 1.09 C ATOM 0 H THR A 13 -9.547 5.975 -3.082 1.00 0.76 H new ATOM 0 HA THR A 13 -11.208 7.754 -1.382 1.00 0.69 H new ATOM 0 HB THR A 13 -12.127 5.602 -0.504 1.00 0.94 H new ATOM 0 HG1 THR A 13 -12.037 3.818 -2.025 1.00 1.13 H new ATOM 0 HG21 THR A 13 -13.834 5.343 -2.282 1.00 1.09 H new ATOM 0 HG22 THR A 13 -13.483 7.057 -1.957 1.00 1.09 H new ATOM 0 HG23 THR A 13 -12.803 6.267 -3.400 1.00 1.09 H new ATOM 211 N THR A 14 -9.891 6.677 0.668 1.00 0.61 N ATOM 212 CA THR A 14 -9.010 6.379 1.793 1.00 0.58 C ATOM 213 C THR A 14 -9.658 5.312 2.678 1.00 0.66 C ATOM 214 O THR A 14 -10.856 5.057 2.559 1.00 0.91 O ATOM 215 CB THR A 14 -8.751 7.649 2.626 1.00 0.70 C ATOM 216 OG1 THR A 14 -9.911 8.457 2.663 1.00 0.76 O ATOM 217 CG2 THR A 14 -7.589 8.483 2.087 1.00 0.78 C ATOM 0 H THR A 14 -10.797 7.031 0.975 1.00 0.61 H new ATOM 0 HA THR A 14 -8.059 6.012 1.407 1.00 0.58 H new ATOM 0 HB THR A 14 -8.487 7.311 3.628 1.00 0.70 H new ATOM 0 HG1 THR A 14 -9.734 9.260 3.197 1.00 0.76 H new ATOM 0 HG21 THR A 14 -7.453 9.365 2.713 1.00 0.78 H new ATOM 0 HG22 THR A 14 -6.677 7.886 2.098 1.00 0.78 H new ATOM 0 HG23 THR A 14 -7.807 8.794 1.065 1.00 0.78 H new ATOM 225 N LYS A 15 -8.867 4.692 3.560 1.00 0.58 N ATOM 226 CA LYS A 15 -9.341 3.936 4.705 1.00 0.60 C ATOM 227 C LYS A 15 -8.360 4.157 5.863 1.00 0.46 C ATOM 228 O LYS A 15 -7.225 4.585 5.648 1.00 0.46 O ATOM 229 CB LYS A 15 -9.476 2.443 4.365 1.00 0.75 C ATOM 230 CG LYS A 15 -10.796 2.108 3.651 1.00 1.57 C ATOM 231 CD LYS A 15 -10.989 0.585 3.574 1.00 2.29 C ATOM 232 CE LYS A 15 -12.206 0.160 2.735 1.00 3.36 C ATOM 233 NZ LYS A 15 -13.461 0.797 3.180 1.00 4.06 N ATOM 0 H LYS A 15 -7.850 4.708 3.487 1.00 0.58 H new ATOM 0 HA LYS A 15 -10.334 4.282 4.993 1.00 0.60 H new ATOM 0 HB2 LYS A 15 -8.641 2.143 3.733 1.00 0.75 H new ATOM 0 HB3 LYS A 15 -9.407 1.859 5.283 1.00 0.75 H new ATOM 0 HG2 LYS A 15 -11.631 2.561 4.185 1.00 1.57 H new ATOM 0 HG3 LYS A 15 -10.792 2.532 2.647 1.00 1.57 H new ATOM 0 HD2 LYS A 15 -10.091 0.134 3.151 1.00 2.29 H new ATOM 0 HD3 LYS A 15 -11.098 0.190 4.584 1.00 2.29 H new ATOM 0 HE2 LYS A 15 -12.027 0.413 1.690 1.00 3.36 H new ATOM 0 HE3 LYS A 15 -12.316 -0.923 2.786 1.00 3.36 H new ATOM 0 HZ1 LYS A 15 -14.256 0.423 2.624 1.00 4.06 H new ATOM 0 HZ2 LYS A 15 -13.616 0.592 4.188 1.00 4.06 H new ATOM 0 HZ3 LYS A 15 -13.396 1.826 3.042 1.00 4.06 H new ATOM 247 N SER A 16 -8.823 3.879 7.085 1.00 0.42 N ATOM 248 CA SER A 16 -8.018 3.887 8.303 1.00 0.37 C ATOM 249 C SER A 16 -7.350 2.517 8.461 1.00 0.46 C ATOM 250 O SER A 16 -7.806 1.544 7.859 1.00 0.77 O ATOM 251 CB SER A 16 -8.908 4.195 9.509 1.00 0.55 C ATOM 252 OG SER A 16 -8.131 4.408 10.671 1.00 0.63 O ATOM 0 H SER A 16 -9.799 3.635 7.256 1.00 0.42 H new ATOM 0 HA SER A 16 -7.249 4.657 8.240 1.00 0.37 H new ATOM 0 HB2 SER A 16 -9.512 5.079 9.304 1.00 0.55 H new ATOM 0 HB3 SER A 16 -9.599 3.369 9.676 1.00 0.55 H new ATOM 0 HG SER A 16 -7.191 4.525 10.419 1.00 0.63 H new ATOM 258 N CYS A 17 -6.286 2.429 9.264 1.00 0.41 N ATOM 259 CA CYS A 17 -5.691 1.163 9.676 1.00 0.77 C ATOM 260 C CYS A 17 -4.907 1.308 10.977 1.00 0.56 C ATOM 261 O CYS A 17 -4.437 2.403 11.300 1.00 0.48 O ATOM 262 CB CYS A 17 -4.784 0.568 8.611 1.00 1.29 C ATOM 263 SG CYS A 17 -4.653 -1.227 8.811 1.00 2.57 S ATOM 0 H CYS A 17 -5.811 3.246 9.648 1.00 0.41 H new ATOM 0 HA CYS A 17 -6.528 0.482 9.831 1.00 0.77 H new ATOM 0 HB2 CYS A 17 -5.176 0.801 7.621 1.00 1.29 H new ATOM 0 HB3 CYS A 17 -3.794 1.019 8.676 1.00 1.29 H new ATOM 268 N GLU A 20 -4.728 0.189 11.676 1.00 0.70 N ATOM 269 CA GLU A 20 -3.985 0.062 12.915 1.00 0.70 C ATOM 270 C GLU A 20 -2.470 0.120 12.691 1.00 0.53 C ATOM 271 O GLU A 20 -1.759 0.709 13.503 1.00 0.69 O ATOM 272 CB GLU A 20 -4.447 -1.225 13.610 1.00 0.95 C ATOM 273 CG GLU A 20 -4.183 -2.517 12.819 1.00 1.13 C ATOM 274 CD GLU A 20 -5.075 -3.637 13.334 1.00 2.09 C ATOM 275 OE1 GLU A 20 -4.697 -4.238 14.361 1.00 3.09 O ATOM 276 OE2 GLU A 20 -6.138 -3.834 12.707 1.00 2.82 O ATOM 0 H GLU A 20 -5.123 -0.700 11.370 1.00 0.70 H new ATOM 0 HA GLU A 20 -4.193 0.911 13.566 1.00 0.70 H new ATOM 0 HB2 GLU A 20 -3.947 -1.299 14.576 1.00 0.95 H new ATOM 0 HB3 GLU A 20 -5.516 -1.150 13.809 1.00 0.95 H new ATOM 0 HG2 GLU A 20 -4.373 -2.349 11.759 1.00 1.13 H new ATOM 0 HG3 GLU A 20 -3.135 -2.803 12.914 1.00 1.13 H new ATOM 283 N GLU A 21 -1.980 -0.464 11.590 1.00 0.40 N ATOM 284 CA GLU A 21 -0.566 -0.414 11.240 1.00 0.37 C ATOM 285 C GLU A 21 -0.029 1.018 11.215 1.00 0.34 C ATOM 286 O GLU A 21 -0.754 1.996 11.010 1.00 0.50 O ATOM 287 CB GLU A 21 -0.322 -1.048 9.867 1.00 0.58 C ATOM 288 CG GLU A 21 -0.318 -2.586 9.925 1.00 0.81 C ATOM 289 CD GLU A 21 1.070 -3.149 10.232 1.00 2.13 C ATOM 290 OE1 GLU A 21 1.998 -2.327 10.416 1.00 3.32 O ATOM 291 OE2 GLU A 21 1.186 -4.392 10.228 1.00 2.96 O ATOM 0 H GLU A 21 -2.554 -0.980 10.924 1.00 0.40 H new ATOM 0 HA GLU A 21 -0.038 -0.974 12.012 1.00 0.37 H new ATOM 0 HB2 GLU A 21 -1.094 -0.715 9.173 1.00 0.58 H new ATOM 0 HB3 GLU A 21 0.633 -0.699 9.473 1.00 0.58 H new ATOM 0 HG2 GLU A 21 -1.021 -2.921 10.688 1.00 0.81 H new ATOM 0 HG3 GLU A 21 -0.667 -2.985 8.973 1.00 0.81 H new ATOM 298 N ASN A 22 1.291 1.103 11.365 1.00 0.45 N ATOM 299 CA ASN A 22 2.036 2.344 11.203 1.00 0.54 C ATOM 300 C ASN A 22 2.329 2.593 9.721 1.00 0.43 C ATOM 301 O ASN A 22 2.595 3.732 9.329 1.00 0.49 O ATOM 302 CB ASN A 22 3.339 2.283 12.010 1.00 0.87 C ATOM 303 CG ASN A 22 4.145 3.574 11.860 1.00 1.53 C ATOM 304 OD1 ASN A 22 3.650 4.667 12.122 1.00 2.87 O ATOM 305 ND2 ASN A 22 5.403 3.470 11.437 1.00 2.00 N ATOM 0 H ASN A 22 1.877 0.303 11.605 1.00 0.45 H new ATOM 0 HA ASN A 22 1.435 3.172 11.578 1.00 0.54 H new ATOM 0 HB2 ASN A 22 3.110 2.115 13.062 1.00 0.87 H new ATOM 0 HB3 ASN A 22 3.938 1.436 11.675 1.00 0.87 H new ATOM 0 HD21 ASN A 22 5.974 4.308 11.325 1.00 2.00 H new ATOM 0 HD22 ASN A 22 5.795 2.553 11.225 1.00 2.00 H new ATOM 312 N SER A 23 2.364 1.521 8.925 1.00 0.40 N ATOM 313 CA SER A 23 2.833 1.564 7.564 1.00 0.40 C ATOM 314 C SER A 23 1.669 1.453 6.595 1.00 0.37 C ATOM 315 O SER A 23 0.557 1.067 6.967 1.00 0.37 O ATOM 316 CB SER A 23 3.868 0.457 7.351 1.00 0.46 C ATOM 317 OG SER A 23 4.895 0.555 8.322 1.00 1.59 O ATOM 0 H SER A 23 2.061 0.594 9.224 1.00 0.40 H new ATOM 0 HA SER A 23 3.315 2.522 7.370 1.00 0.40 H new ATOM 0 HB2 SER A 23 3.387 -0.519 7.417 1.00 0.46 H new ATOM 0 HB3 SER A 23 4.294 0.535 6.351 1.00 0.46 H new ATOM 0 HG SER A 23 5.551 -0.159 8.178 1.00 1.59 H new ATOM 323 N CYS A 24 1.967 1.713 5.328 1.00 0.40 N ATOM 324 CA CYS A 24 1.045 1.585 4.216 1.00 0.38 C ATOM 325 C CYS A 24 1.869 1.196 2.999 1.00 0.38 C ATOM 326 O CYS A 24 3.027 1.612 2.904 1.00 0.52 O ATOM 327 CB CYS A 24 0.316 2.911 3.996 1.00 0.46 C ATOM 328 SG CYS A 24 -0.479 3.591 5.469 1.00 0.79 S ATOM 0 H CYS A 24 2.893 2.030 5.040 1.00 0.40 H new ATOM 0 HA CYS A 24 0.286 0.827 4.408 1.00 0.38 H new ATOM 0 HB2 CYS A 24 1.028 3.642 3.614 1.00 0.46 H new ATOM 0 HB3 CYS A 24 -0.441 2.770 3.224 1.00 0.46 H new ATOM 333 N TYR A 25 1.300 0.390 2.098 1.00 0.39 N ATOM 334 CA TYR A 25 1.996 -0.157 0.946 1.00 0.39 C ATOM 335 C TYR A 25 1.328 0.236 -0.366 1.00 0.31 C ATOM 336 O TYR A 25 0.160 0.646 -0.398 1.00 0.34 O ATOM 337 CB TYR A 25 2.142 -1.681 1.062 1.00 0.50 C ATOM 338 CG TYR A 25 0.863 -2.460 0.821 1.00 0.51 C ATOM 339 CD1 TYR A 25 0.511 -2.862 -0.482 1.00 1.80 C ATOM 340 CD2 TYR A 25 0.017 -2.773 1.899 1.00 1.74 C ATOM 341 CE1 TYR A 25 -0.719 -3.497 -0.717 1.00 1.83 C ATOM 342 CE2 TYR A 25 -1.179 -3.474 1.671 1.00 1.84 C ATOM 343 CZ TYR A 25 -1.567 -3.799 0.362 1.00 0.86 C ATOM 344 OH TYR A 25 -2.780 -4.381 0.147 1.00 1.18 O ATOM 0 H TYR A 25 0.324 0.098 2.156 1.00 0.39 H new ATOM 0 HA TYR A 25 2.995 0.278 0.937 1.00 0.39 H new ATOM 0 HB2 TYR A 25 2.895 -2.016 0.349 1.00 0.50 H new ATOM 0 HB3 TYR A 25 2.516 -1.922 2.057 1.00 0.50 H new ATOM 0 HD1 TYR A 25 1.189 -2.681 -1.303 1.00 1.80 H new ATOM 0 HD2 TYR A 25 0.286 -2.475 2.902 1.00 1.74 H new ATOM 0 HE1 TYR A 25 -1.013 -3.753 -1.724 1.00 1.83 H new ATOM 0 HE2 TYR A 25 -1.801 -3.763 2.505 1.00 1.84 H new ATOM 0 HH TYR A 25 -3.233 -4.519 1.005 1.00 1.18 H new ATOM 354 N LYS A 26 2.109 0.066 -1.437 1.00 0.31 N ATOM 355 CA LYS A 26 1.747 0.124 -2.832 1.00 0.32 C ATOM 356 C LYS A 26 2.273 -1.174 -3.450 1.00 0.30 C ATOM 357 O LYS A 26 3.400 -1.558 -3.143 1.00 0.40 O ATOM 358 CB LYS A 26 2.452 1.342 -3.434 1.00 0.53 C ATOM 359 CG LYS A 26 2.002 1.589 -4.879 1.00 1.04 C ATOM 360 CD LYS A 26 2.679 2.813 -5.516 1.00 1.45 C ATOM 361 CE LYS A 26 2.413 4.011 -4.598 1.00 2.27 C ATOM 362 NZ LYS A 26 2.301 5.306 -5.294 1.00 2.57 N ATOM 0 H LYS A 26 3.103 -0.134 -1.324 1.00 0.31 H new ATOM 0 HA LYS A 26 0.675 0.218 -3.005 1.00 0.32 H new ATOM 0 HB2 LYS A 26 2.240 2.224 -2.829 1.00 0.53 H new ATOM 0 HB3 LYS A 26 3.531 1.190 -3.408 1.00 0.53 H new ATOM 0 HG2 LYS A 26 2.222 0.706 -5.479 1.00 1.04 H new ATOM 0 HG3 LYS A 26 0.921 1.727 -4.899 1.00 1.04 H new ATOM 0 HD2 LYS A 26 3.750 2.645 -5.627 1.00 1.45 H new ATOM 0 HD3 LYS A 26 2.280 2.997 -6.513 1.00 1.45 H new ATOM 0 HE2 LYS A 26 1.491 3.830 -4.045 1.00 2.27 H new ATOM 0 HE3 LYS A 26 3.217 4.076 -3.865 1.00 2.27 H new ATOM 0 HZ1 LYS A 26 2.122 6.059 -4.599 1.00 2.57 H new ATOM 0 HZ2 LYS A 26 3.187 5.506 -5.800 1.00 2.57 H new ATOM 0 HZ3 LYS A 26 1.515 5.268 -5.974 1.00 2.57 H new ATOM 376 N LYS A 27 1.483 -1.852 -4.286 1.00 0.39 N ATOM 377 CA LYS A 27 1.829 -3.115 -4.925 1.00 0.40 C ATOM 378 C LYS A 27 1.420 -2.997 -6.387 1.00 0.47 C ATOM 379 O LYS A 27 0.245 -2.775 -6.655 1.00 0.85 O ATOM 380 CB LYS A 27 1.084 -4.253 -4.216 1.00 0.57 C ATOM 381 CG LYS A 27 1.323 -5.624 -4.868 1.00 1.43 C ATOM 382 CD LYS A 27 0.539 -6.732 -4.140 1.00 1.43 C ATOM 383 CE LYS A 27 -0.947 -6.822 -4.534 1.00 2.29 C ATOM 384 NZ LYS A 27 -1.149 -7.323 -5.909 1.00 3.42 N ATOM 0 H LYS A 27 0.553 -1.521 -4.543 1.00 0.39 H new ATOM 0 HA LYS A 27 2.895 -3.333 -4.861 1.00 0.40 H new ATOM 0 HB2 LYS A 27 1.400 -4.293 -3.173 1.00 0.57 H new ATOM 0 HB3 LYS A 27 0.016 -4.037 -4.218 1.00 0.57 H new ATOM 0 HG2 LYS A 27 1.021 -5.589 -5.915 1.00 1.43 H new ATOM 0 HG3 LYS A 27 2.388 -5.857 -4.851 1.00 1.43 H new ATOM 0 HD2 LYS A 27 1.015 -7.691 -4.343 1.00 1.43 H new ATOM 0 HD3 LYS A 27 0.608 -6.563 -3.065 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -1.464 -7.479 -3.834 1.00 2.29 H new ATOM 0 HE3 LYS A 27 -1.402 -5.836 -4.442 1.00 2.29 H new ATOM 0 HZ1 LYS A 27 -1.907 -8.035 -5.911 1.00 3.42 H new ATOM 0 HZ2 LYS A 27 -1.414 -6.533 -6.531 1.00 3.42 H new ATOM 0 HZ3 LYS A 27 -0.268 -7.754 -6.254 1.00 3.42 H new ATOM 398 N TYR A 28 2.355 -3.108 -7.330 1.00 0.37 N ATOM 399 CA TYR A 28 2.131 -2.731 -8.710 1.00 0.38 C ATOM 400 C TYR A 28 2.720 -3.771 -9.656 1.00 0.43 C ATOM 401 O TYR A 28 3.753 -4.375 -9.369 1.00 0.52 O ATOM 402 CB TYR A 28 2.705 -1.332 -8.961 1.00 0.43 C ATOM 403 CG TYR A 28 4.118 -1.127 -8.436 1.00 0.50 C ATOM 404 CD1 TYR A 28 4.317 -0.812 -7.081 1.00 1.61 C ATOM 405 CD2 TYR A 28 5.235 -1.351 -9.264 1.00 1.84 C ATOM 406 CE1 TYR A 28 5.612 -0.706 -6.554 1.00 1.67 C ATOM 407 CE2 TYR A 28 6.534 -1.280 -8.727 1.00 1.93 C ATOM 408 CZ TYR A 28 6.722 -0.989 -7.364 1.00 0.90 C ATOM 409 OH TYR A 28 7.965 -1.108 -6.814 1.00 1.26 O ATOM 0 H TYR A 28 3.293 -3.465 -7.148 1.00 0.37 H new ATOM 0 HA TYR A 28 1.060 -2.696 -8.907 1.00 0.38 H new ATOM 0 HB2 TYR A 28 2.697 -1.137 -10.033 1.00 0.43 H new ATOM 0 HB3 TYR A 28 2.048 -0.595 -8.498 1.00 0.43 H new ATOM 0 HD1 TYR A 28 3.464 -0.650 -6.439 1.00 1.61 H new ATOM 0 HD2 TYR A 28 5.095 -1.577 -10.311 1.00 1.84 H new ATOM 0 HE1 TYR A 28 5.755 -0.407 -5.526 1.00 1.67 H new ATOM 0 HE2 TYR A 28 7.390 -1.450 -9.364 1.00 1.93 H new ATOM 0 HH TYR A 28 7.882 -1.345 -5.867 1.00 1.26 H new ATOM 419 N TRP A 29 2.034 -3.993 -10.776 1.00 0.41 N ATOM 420 CA TRP A 29 2.427 -4.911 -11.821 1.00 0.46 C ATOM 421 C TRP A 29 1.793 -4.413 -13.113 1.00 0.51 C ATOM 422 O TRP A 29 0.830 -3.641 -13.069 1.00 0.57 O ATOM 423 CB TRP A 29 1.964 -6.327 -11.480 1.00 0.52 C ATOM 424 CG TRP A 29 0.478 -6.521 -11.393 1.00 0.59 C ATOM 425 CD1 TRP A 29 -0.293 -7.001 -12.392 1.00 0.81 C ATOM 426 CD2 TRP A 29 -0.442 -6.180 -10.310 1.00 0.64 C ATOM 427 NE1 TRP A 29 -1.617 -6.988 -12.009 1.00 1.01 N ATOM 428 CE2 TRP A 29 -1.768 -6.502 -10.728 1.00 0.92 C ATOM 429 CE3 TRP A 29 -0.300 -5.617 -9.024 1.00 0.61 C ATOM 430 CZ2 TRP A 29 -2.889 -6.276 -9.914 1.00 1.11 C ATOM 431 CZ3 TRP A 29 -1.424 -5.298 -8.242 1.00 0.83 C ATOM 432 CH2 TRP A 29 -2.716 -5.655 -8.668 1.00 1.06 C ATOM 0 H TRP A 29 1.156 -3.515 -10.979 1.00 0.41 H new ATOM 0 HA TRP A 29 3.511 -4.950 -11.928 1.00 0.46 H new ATOM 0 HB2 TRP A 29 2.358 -7.010 -12.233 1.00 0.52 H new ATOM 0 HB3 TRP A 29 2.406 -6.615 -10.526 1.00 0.52 H new ATOM 0 HD1 TRP A 29 0.073 -7.344 -13.348 1.00 0.81 H new ATOM 0 HE1 TRP A 29 -2.388 -7.299 -12.599 1.00 1.01 H new ATOM 0 HE3 TRP A 29 0.689 -5.428 -8.634 1.00 0.61 H new ATOM 0 HZ2 TRP A 29 -3.873 -6.577 -10.243 1.00 1.11 H new ATOM 0 HZ3 TRP A 29 -1.294 -4.774 -7.306 1.00 0.83 H new ATOM 0 HH2 TRP A 29 -3.570 -5.452 -8.039 1.00 1.06 H new ATOM 443 N ARG A 30 2.353 -4.812 -14.252 1.00 0.64 N ATOM 444 CA ARG A 30 1.935 -4.322 -15.548 1.00 0.83 C ATOM 445 C ARG A 30 0.515 -4.780 -15.868 1.00 1.45 C ATOM 446 O ARG A 30 0.116 -5.875 -15.472 1.00 1.81 O ATOM 447 CB ARG A 30 2.900 -4.831 -16.616 1.00 0.91 C ATOM 448 CG ARG A 30 4.326 -4.300 -16.417 1.00 1.57 C ATOM 449 CD ARG A 30 5.222 -4.671 -17.611 1.00 2.39 C ATOM 450 NE ARG A 30 6.469 -5.328 -17.181 1.00 3.23 N ATOM 451 CZ ARG A 30 6.579 -6.615 -16.806 1.00 4.17 C ATOM 452 NH1 ARG A 30 5.507 -7.412 -16.839 1.00 4.70 N ATOM 453 NH2 ARG A 30 7.760 -7.093 -16.395 1.00 5.43 N ATOM 0 H ARG A 30 3.114 -5.489 -14.294 1.00 0.64 H new ATOM 0 HA ARG A 30 1.946 -3.232 -15.533 1.00 0.83 H new ATOM 0 HB2 ARG A 30 2.915 -5.921 -16.598 1.00 0.91 H new ATOM 0 HB3 ARG A 30 2.538 -4.533 -17.600 1.00 0.91 H new ATOM 0 HG2 ARG A 30 4.302 -3.217 -16.298 1.00 1.57 H new ATOM 0 HG3 ARG A 30 4.747 -4.712 -15.500 1.00 1.57 H new ATOM 0 HD2 ARG A 30 4.676 -5.334 -18.282 1.00 2.39 H new ATOM 0 HD3 ARG A 30 5.463 -3.771 -18.177 1.00 2.39 H new ATOM 0 HE ARG A 30 7.317 -4.761 -17.167 1.00 3.23 H new ATOM 0 HH11 ARG A 30 4.607 -7.044 -17.148 1.00 4.70 H new ATOM 0 HH12 ARG A 30 5.588 -8.388 -16.555 1.00 4.70 H new ATOM 0 HH21 ARG A 30 8.576 -6.481 -16.366 1.00 5.43 H new ATOM 0 HH22 ARG A 30 7.844 -8.069 -16.110 1.00 5.43 H new ATOM 467 N ASP A 31 -0.205 -3.959 -16.635 1.00 1.90 N ATOM 468 CA ASP A 31 -1.391 -4.370 -17.361 1.00 2.52 C ATOM 469 C ASP A 31 -0.980 -4.491 -18.840 1.00 2.27 C ATOM 470 O ASP A 31 0.016 -5.150 -19.134 1.00 2.37 O ATOM 471 CB ASP A 31 -2.552 -3.403 -17.066 1.00 3.54 C ATOM 472 CG ASP A 31 -3.821 -3.893 -17.737 1.00 3.98 C ATOM 473 OD1 ASP A 31 -4.339 -4.962 -17.363 1.00 3.70 O ATOM 474 OD2 ASP A 31 -4.129 -3.351 -18.823 1.00 5.29 O ATOM 0 H ASP A 31 0.030 -2.975 -16.766 1.00 1.90 H new ATOM 0 HA ASP A 31 -1.776 -5.341 -17.048 1.00 2.52 H new ATOM 0 HB2 ASP A 31 -2.707 -3.326 -15.990 1.00 3.54 H new ATOM 0 HB3 ASP A 31 -2.304 -2.404 -17.425 1.00 3.54 H new ATOM 479 N HIS A 32 -1.716 -3.871 -19.767 1.00 2.76 N ATOM 480 CA HIS A 32 -1.562 -4.013 -21.208 1.00 2.78 C ATOM 481 C HIS A 32 -1.109 -2.681 -21.802 1.00 3.14 C ATOM 482 O HIS A 32 -0.157 -2.637 -22.575 1.00 3.93 O ATOM 483 CB HIS A 32 -2.900 -4.454 -21.824 1.00 3.10 C ATOM 484 CG HIS A 32 -3.484 -5.704 -21.211 1.00 2.80 C ATOM 485 ND1 HIS A 32 -4.240 -5.748 -20.055 1.00 3.69 N ATOM 486 CD2 HIS A 32 -3.331 -6.985 -21.667 1.00 3.46 C ATOM 487 CE1 HIS A 32 -4.528 -7.034 -19.797 1.00 4.35 C ATOM 488 NE2 HIS A 32 -3.997 -7.804 -20.771 1.00 4.21 N ATOM 0 H HIS A 32 -2.468 -3.229 -19.517 1.00 2.76 H new ATOM 0 HA HIS A 32 -0.809 -4.770 -21.430 1.00 2.78 H new ATOM 0 HB2 HIS A 32 -3.620 -3.642 -21.720 1.00 3.10 H new ATOM 0 HB3 HIS A 32 -2.758 -4.619 -22.892 1.00 3.10 H new ATOM 0 HD1 HIS A 32 -4.528 -4.945 -19.496 1.00 3.69 H new ATOM 0 HD2 HIS A 32 -2.796 -7.296 -22.552 1.00 3.46 H new ATOM 0 HE1 HIS A 32 -5.092 -7.394 -18.949 1.00 4.35 H new ATOM 497 N ARG A 33 -1.802 -1.596 -21.438 1.00 3.07 N ATOM 498 CA ARG A 33 -1.487 -0.234 -21.861 1.00 3.39 C ATOM 499 C ARG A 33 -1.322 0.668 -20.635 1.00 3.01 C ATOM 500 O ARG A 33 -1.719 1.830 -20.647 1.00 3.24 O ATOM 501 CB ARG A 33 -2.556 0.270 -22.849 1.00 4.02 C ATOM 502 CG ARG A 33 -3.962 0.418 -22.240 1.00 4.71 C ATOM 503 CD ARG A 33 -5.027 0.677 -23.319 1.00 5.55 C ATOM 504 NE ARG A 33 -4.625 1.694 -24.309 1.00 6.40 N ATOM 505 CZ ARG A 33 -4.620 3.026 -24.128 1.00 7.34 C ATOM 506 NH1 ARG A 33 -4.929 3.539 -22.933 1.00 7.70 N ATOM 507 NH2 ARG A 33 -4.309 3.837 -25.146 1.00 8.35 N ATOM 0 H ARG A 33 -2.617 -1.646 -20.826 1.00 3.07 H new ATOM 0 HA ARG A 33 -0.536 -0.215 -22.393 1.00 3.39 H new ATOM 0 HB2 ARG A 33 -2.241 1.235 -23.246 1.00 4.02 H new ATOM 0 HB3 ARG A 33 -2.609 -0.419 -23.692 1.00 4.02 H new ATOM 0 HG2 ARG A 33 -4.216 -0.487 -21.688 1.00 4.71 H new ATOM 0 HG3 ARG A 33 -3.963 1.239 -21.523 1.00 4.71 H new ATOM 0 HD2 ARG A 33 -5.243 -0.257 -23.837 1.00 5.55 H new ATOM 0 HD3 ARG A 33 -5.951 0.996 -22.837 1.00 5.55 H new ATOM 0 HE ARG A 33 -4.321 1.353 -25.221 1.00 6.40 H new ATOM 0 HH11 ARG A 33 -5.169 2.920 -22.159 1.00 7.70 H new ATOM 0 HH12 ARG A 33 -4.925 4.550 -22.795 1.00 7.70 H new ATOM 0 HH21 ARG A 33 -4.076 3.444 -26.058 1.00 8.35 H new ATOM 0 HH22 ARG A 33 -4.305 4.848 -25.010 1.00 8.35 H new ATOM 521 N GLY A 34 -0.756 0.114 -19.560 1.00 2.63 N ATOM 522 CA GLY A 34 -0.654 0.759 -18.265 1.00 2.37 C ATOM 523 C GLY A 34 -0.229 -0.290 -17.245 1.00 1.81 C ATOM 524 O GLY A 34 0.250 -1.361 -17.622 1.00 1.93 O ATOM 0 H GLY A 34 -0.348 -0.821 -19.575 1.00 2.63 H new ATOM 0 HA2 GLY A 34 0.072 1.571 -18.301 1.00 2.37 H new ATOM 0 HA3 GLY A 34 -1.611 1.199 -17.983 1.00 2.37 H new ATOM 528 N THR A 35 -0.409 0.019 -15.961 1.00 1.43 N ATOM 529 CA THR A 35 -0.044 -0.837 -14.848 1.00 0.94 C ATOM 530 C THR A 35 -1.168 -0.778 -13.804 1.00 0.92 C ATOM 531 O THR A 35 -1.872 0.234 -13.708 1.00 1.10 O ATOM 532 CB THR A 35 1.344 -0.377 -14.360 1.00 1.09 C ATOM 533 OG1 THR A 35 2.121 -1.430 -13.843 1.00 1.69 O ATOM 534 CG2 THR A 35 1.310 0.730 -13.317 1.00 1.33 C ATOM 0 H THR A 35 -0.826 0.901 -15.665 1.00 1.43 H new ATOM 0 HA THR A 35 0.051 -1.891 -15.109 1.00 0.94 H new ATOM 0 HB THR A 35 1.801 0.016 -15.268 1.00 1.09 H new ATOM 0 HG1 THR A 35 1.552 -2.027 -13.313 1.00 1.69 H new ATOM 0 HG21 THR A 35 2.329 0.991 -13.031 1.00 1.33 H new ATOM 0 HG22 THR A 35 0.814 1.607 -13.733 1.00 1.33 H new ATOM 0 HG23 THR A 35 0.763 0.386 -12.439 1.00 1.33 H new ATOM 542 N ILE A 36 -1.347 -1.859 -13.039 1.00 0.80 N ATOM 543 CA ILE A 36 -2.215 -1.879 -11.869 1.00 0.88 C ATOM 544 C ILE A 36 -1.353 -1.445 -10.676 1.00 0.86 C ATOM 545 O ILE A 36 -0.158 -1.741 -10.662 1.00 1.00 O ATOM 546 CB ILE A 36 -2.817 -3.276 -11.643 1.00 0.95 C ATOM 547 CG1 ILE A 36 -3.324 -3.975 -12.920 1.00 1.14 C ATOM 548 CG2 ILE A 36 -3.948 -3.193 -10.602 1.00 1.22 C ATOM 549 CD1 ILE A 36 -4.454 -3.234 -13.640 1.00 2.16 C ATOM 0 H ILE A 36 -0.887 -2.751 -13.220 1.00 0.80 H new ATOM 0 HA ILE A 36 -3.060 -1.204 -12.003 1.00 0.88 H new ATOM 0 HB ILE A 36 -1.998 -3.896 -11.279 1.00 0.95 H new ATOM 0 HG12 ILE A 36 -2.488 -4.096 -13.609 1.00 1.14 H new ATOM 0 HG13 ILE A 36 -3.670 -4.975 -12.659 1.00 1.14 H new ATOM 0 HG21 ILE A 36 -4.372 -4.185 -10.445 1.00 1.22 H new ATOM 0 HG22 ILE A 36 -3.549 -2.816 -9.660 1.00 1.22 H new ATOM 0 HG23 ILE A 36 -4.725 -2.519 -10.962 1.00 1.22 H new ATOM 0 HD11 ILE A 36 -4.750 -3.795 -14.527 1.00 2.16 H new ATOM 0 HD12 ILE A 36 -5.309 -3.136 -12.971 1.00 2.16 H new ATOM 0 HD13 ILE A 36 -4.109 -2.243 -13.936 1.00 2.16 H new ATOM 561 N ILE A 37 -1.936 -0.728 -9.704 1.00 0.92 N ATOM 562 CA ILE A 37 -1.260 -0.242 -8.506 1.00 1.01 C ATOM 563 C ILE A 37 -2.212 -0.453 -7.327 1.00 1.18 C ATOM 564 O ILE A 37 -2.946 0.457 -6.942 1.00 2.28 O ATOM 565 CB ILE A 37 -0.875 1.247 -8.632 1.00 1.41 C ATOM 566 CG1 ILE A 37 0.093 1.541 -9.789 1.00 1.48 C ATOM 567 CG2 ILE A 37 -0.114 1.696 -7.375 1.00 1.84 C ATOM 568 CD1 ILE A 37 -0.641 1.969 -11.046 1.00 1.21 C ATOM 0 H ILE A 37 -2.921 -0.466 -9.737 1.00 0.92 H new ATOM 0 HA ILE A 37 -0.330 -0.791 -8.359 1.00 1.01 H new ATOM 0 HB ILE A 37 -1.820 1.767 -8.791 1.00 1.41 H new ATOM 0 HG12 ILE A 37 0.789 2.325 -9.490 1.00 1.48 H new ATOM 0 HG13 ILE A 37 0.687 0.652 -10.000 1.00 1.48 H new ATOM 0 HG21 ILE A 37 0.155 2.748 -7.469 1.00 1.84 H new ATOM 0 HG22 ILE A 37 -0.748 1.561 -6.498 1.00 1.84 H new ATOM 0 HG23 ILE A 37 0.791 1.098 -7.264 1.00 1.84 H new ATOM 0 HD11 ILE A 37 0.080 2.167 -11.839 1.00 1.21 H new ATOM 0 HD12 ILE A 37 -1.317 1.174 -11.361 1.00 1.21 H new ATOM 0 HD13 ILE A 37 -1.214 2.874 -10.843 1.00 1.21 H new ATOM 580 N GLU A 38 -2.206 -1.648 -6.749 1.00 0.44 N ATOM 581 CA GLU A 38 -2.961 -1.914 -5.540 1.00 0.44 C ATOM 582 C GLU A 38 -2.313 -1.153 -4.387 1.00 0.35 C ATOM 583 O GLU A 38 -1.118 -0.856 -4.443 1.00 0.44 O ATOM 584 CB GLU A 38 -2.956 -3.420 -5.260 1.00 0.63 C ATOM 585 CG GLU A 38 -4.016 -3.850 -4.247 1.00 0.86 C ATOM 586 CD GLU A 38 -5.373 -3.478 -4.790 1.00 2.42 C ATOM 587 OE1 GLU A 38 -5.756 -4.093 -5.810 1.00 3.70 O ATOM 588 OE2 GLU A 38 -5.940 -2.518 -4.234 1.00 3.64 O ATOM 0 H GLU A 38 -1.683 -2.449 -7.103 1.00 0.44 H new ATOM 0 HA GLU A 38 -3.994 -1.586 -5.654 1.00 0.44 H new ATOM 0 HB2 GLU A 38 -3.118 -3.957 -6.195 1.00 0.63 H new ATOM 0 HB3 GLU A 38 -1.972 -3.711 -4.892 1.00 0.63 H new ATOM 0 HG2 GLU A 38 -3.959 -4.924 -4.072 1.00 0.86 H new ATOM 0 HG3 GLU A 38 -3.844 -3.361 -3.288 1.00 0.86 H new ATOM 595 N ARG A 39 -3.086 -0.818 -3.355 1.00 0.45 N ATOM 596 CA ARG A 39 -2.614 -0.091 -2.201 1.00 0.46 C ATOM 597 C ARG A 39 -3.317 -0.626 -0.967 1.00 0.54 C ATOM 598 O ARG A 39 -4.447 -1.099 -1.067 1.00 0.76 O ATOM 599 CB ARG A 39 -2.985 1.371 -2.390 1.00 0.62 C ATOM 600 CG ARG A 39 -2.269 1.972 -3.585 1.00 1.19 C ATOM 601 CD ARG A 39 -2.816 3.381 -3.737 1.00 1.03 C ATOM 602 NE ARG A 39 -2.066 4.103 -4.754 1.00 1.26 N ATOM 603 CZ ARG A 39 -2.375 4.095 -6.054 1.00 1.54 C ATOM 604 NH1 ARG A 39 -3.141 3.115 -6.512 1.00 2.02 N ATOM 605 NH2 ARG A 39 -1.971 5.069 -6.871 1.00 2.21 N ATOM 0 H ARG A 39 -4.077 -1.054 -3.307 1.00 0.45 H new ATOM 0 HA ARG A 39 -1.536 -0.201 -2.085 1.00 0.46 H new ATOM 0 HB2 ARG A 39 -4.063 1.460 -2.527 1.00 0.62 H new ATOM 0 HB3 ARG A 39 -2.730 1.932 -1.491 1.00 0.62 H new ATOM 0 HG2 ARG A 39 -1.191 1.987 -3.426 1.00 1.19 H new ATOM 0 HG3 ARG A 39 -2.451 1.384 -4.485 1.00 1.19 H new ATOM 0 HD2 ARG A 39 -3.870 3.342 -4.011 1.00 1.03 H new ATOM 0 HD3 ARG A 39 -2.753 3.908 -2.785 1.00 1.03 H new ATOM 0 HE ARG A 39 -1.256 4.648 -4.457 1.00 1.26 H new ATOM 0 HH11 ARG A 39 -3.479 2.392 -5.876 1.00 2.02 H new ATOM 0 HH12 ARG A 39 -3.393 3.084 -7.500 1.00 2.02 H new ATOM 0 HH21 ARG A 39 -1.414 5.842 -6.507 1.00 2.21 H new ATOM 0 HH22 ARG A 39 -2.219 5.041 -7.860 1.00 2.21 H new ATOM 619 N GLY A 40 -2.676 -0.533 0.195 1.00 0.46 N ATOM 620 CA GLY A 40 -3.344 -0.874 1.436 1.00 0.51 C ATOM 621 C GLY A 40 -2.461 -0.557 2.634 1.00 0.43 C ATOM 622 O GLY A 40 -1.461 0.148 2.510 1.00 0.39 O ATOM 0 H GLY A 40 -1.708 -0.228 0.298 1.00 0.46 H new ATOM 0 HA2 GLY A 40 -4.280 -0.321 1.513 1.00 0.51 H new ATOM 0 HA3 GLY A 40 -3.598 -1.934 1.437 1.00 0.51 H new ATOM 626 N CYS A 41 -2.857 -1.079 3.793 1.00 0.46 N ATOM 627 CA CYS A 41 -2.232 -0.828 5.083 1.00 0.39 C ATOM 628 C CYS A 41 -1.186 -1.896 5.400 1.00 0.40 C ATOM 629 O CYS A 41 -1.262 -3.012 4.890 1.00 0.52 O ATOM 630 CB CYS A 41 -3.324 -0.771 6.154 1.00 0.49 C ATOM 631 SG CYS A 41 -3.016 -1.716 7.660 1.00 1.13 S ATOM 0 H CYS A 41 -3.654 -1.713 3.858 1.00 0.46 H new ATOM 0 HA CYS A 41 -1.707 0.127 5.059 1.00 0.39 H new ATOM 0 HB2 CYS A 41 -3.478 0.272 6.430 1.00 0.49 H new ATOM 0 HB3 CYS A 41 -4.255 -1.125 5.712 1.00 0.49 H new ATOM 636 N GLY A 42 -0.213 -1.548 6.242 1.00 0.42 N ATOM 637 CA GLY A 42 0.887 -2.431 6.596 1.00 0.55 C ATOM 638 C GLY A 42 2.005 -2.333 5.563 1.00 0.47 C ATOM 639 O GLY A 42 2.010 -1.439 4.717 1.00 0.47 O ATOM 0 H GLY A 42 -0.170 -0.637 6.699 1.00 0.42 H new ATOM 0 HA2 GLY A 42 1.270 -2.167 7.582 1.00 0.55 H new ATOM 0 HA3 GLY A 42 0.530 -3.459 6.658 1.00 0.55 H new ATOM 643 N CYS A 43 2.971 -3.252 5.640 1.00 0.57 N ATOM 644 CA CYS A 43 4.056 -3.374 4.670 1.00 0.63 C ATOM 645 C CYS A 43 4.370 -4.858 4.440 1.00 0.75 C ATOM 646 O CYS A 43 5.409 -5.346 4.878 1.00 0.90 O ATOM 647 CB CYS A 43 5.278 -2.585 5.154 1.00 0.65 C ATOM 648 SG CYS A 43 6.674 -2.671 4.008 1.00 1.05 S ATOM 0 H CYS A 43 3.020 -3.941 6.390 1.00 0.57 H new ATOM 0 HA CYS A 43 3.757 -2.948 3.712 1.00 0.63 H new ATOM 0 HB2 CYS A 43 4.997 -1.542 5.297 1.00 0.65 H new ATOM 0 HB3 CYS A 43 5.589 -2.968 6.126 1.00 0.65 H new ATOM 653 N PRO A 44 3.452 -5.607 3.807 1.00 0.69 N ATOM 654 CA PRO A 44 3.591 -7.043 3.633 1.00 0.67 C ATOM 655 C PRO A 44 4.562 -7.376 2.498 1.00 0.63 C ATOM 656 O PRO A 44 4.865 -6.540 1.647 1.00 0.67 O ATOM 657 CB PRO A 44 2.178 -7.540 3.312 1.00 0.68 C ATOM 658 CG PRO A 44 1.559 -6.356 2.570 1.00 0.68 C ATOM 659 CD PRO A 44 2.174 -5.149 3.278 1.00 0.66 C ATOM 0 HA PRO A 44 4.001 -7.520 4.523 1.00 0.67 H new ATOM 0 HB2 PRO A 44 2.196 -8.438 2.695 1.00 0.68 H new ATOM 0 HB3 PRO A 44 1.621 -7.786 4.216 1.00 0.68 H new ATOM 0 HG2 PRO A 44 1.806 -6.371 1.509 1.00 0.68 H new ATOM 0 HG3 PRO A 44 0.472 -6.357 2.644 1.00 0.68 H new ATOM 0 HD2 PRO A 44 2.313 -4.318 2.586 1.00 0.66 H new ATOM 0 HD3 PRO A 44 1.525 -4.792 4.078 1.00 0.66 H new ATOM 667 N LYS A 45 5.012 -8.634 2.463 1.00 0.70 N ATOM 668 CA LYS A 45 5.667 -9.195 1.293 1.00 0.59 C ATOM 669 C LYS A 45 4.619 -9.429 0.207 1.00 0.61 C ATOM 670 O LYS A 45 3.415 -9.443 0.461 1.00 0.89 O ATOM 671 CB LYS A 45 6.384 -10.495 1.688 1.00 0.65 C ATOM 672 CG LYS A 45 7.213 -11.228 0.619 1.00 0.79 C ATOM 673 CD LYS A 45 8.372 -10.412 0.016 1.00 1.96 C ATOM 674 CE LYS A 45 9.428 -10.044 1.073 1.00 2.71 C ATOM 675 NZ LYS A 45 10.618 -9.405 0.475 1.00 3.82 N ATOM 0 H LYS A 45 4.930 -9.284 3.245 1.00 0.70 H new ATOM 0 HA LYS A 45 6.417 -8.508 0.900 1.00 0.59 H new ATOM 0 HB2 LYS A 45 7.046 -10.268 2.524 1.00 0.65 H new ATOM 0 HB3 LYS A 45 5.631 -11.190 2.058 1.00 0.65 H new ATOM 0 HG2 LYS A 45 7.621 -12.138 1.059 1.00 0.79 H new ATOM 0 HG3 LYS A 45 6.547 -11.534 -0.188 1.00 0.79 H new ATOM 0 HD2 LYS A 45 8.843 -10.986 -0.782 1.00 1.96 H new ATOM 0 HD3 LYS A 45 7.978 -9.501 -0.435 1.00 1.96 H new ATOM 0 HE2 LYS A 45 8.986 -9.370 1.806 1.00 2.71 H new ATOM 0 HE3 LYS A 45 9.732 -10.943 1.609 1.00 2.71 H new ATOM 0 HZ1 LYS A 45 11.302 -9.175 1.224 1.00 3.82 H new ATOM 0 HZ2 LYS A 45 11.057 -10.057 -0.206 1.00 3.82 H new ATOM 0 HZ3 LYS A 45 10.334 -8.532 -0.015 1.00 3.82 H new ATOM 689 N VAL A 46 5.109 -9.628 -1.010 1.00 0.52 N ATOM 690 CA VAL A 46 4.323 -9.940 -2.189 1.00 0.60 C ATOM 691 C VAL A 46 5.029 -11.069 -2.937 1.00 0.61 C ATOM 692 O VAL A 46 6.219 -11.304 -2.721 1.00 0.65 O ATOM 693 CB VAL A 46 4.154 -8.688 -3.065 1.00 0.66 C ATOM 694 CG1 VAL A 46 3.503 -7.550 -2.267 1.00 1.11 C ATOM 695 CG2 VAL A 46 5.481 -8.196 -3.660 1.00 0.62 C ATOM 0 H VAL A 46 6.108 -9.573 -1.207 1.00 0.52 H new ATOM 0 HA VAL A 46 3.320 -10.265 -1.912 1.00 0.60 H new ATOM 0 HB VAL A 46 3.506 -8.979 -3.892 1.00 0.66 H new ATOM 0 HG11 VAL A 46 3.393 -6.674 -2.906 1.00 1.11 H new ATOM 0 HG12 VAL A 46 2.522 -7.868 -1.915 1.00 1.11 H new ATOM 0 HG13 VAL A 46 4.131 -7.299 -1.413 1.00 1.11 H new ATOM 0 HG21 VAL A 46 5.300 -7.310 -4.269 1.00 0.62 H new ATOM 0 HG22 VAL A 46 6.171 -7.948 -2.854 1.00 0.62 H new ATOM 0 HG23 VAL A 46 5.915 -8.980 -4.280 1.00 0.62 H new ATOM 705 N LYS A 47 4.301 -11.765 -3.811 1.00 0.79 N ATOM 706 CA LYS A 47 4.883 -12.790 -4.664 1.00 0.93 C ATOM 707 C LYS A 47 5.898 -12.173 -5.627 1.00 0.78 C ATOM 708 O LYS A 47 5.759 -11.005 -5.994 1.00 0.66 O ATOM 709 CB LYS A 47 3.781 -13.528 -5.433 1.00 1.15 C ATOM 710 CG LYS A 47 2.933 -12.612 -6.335 1.00 2.62 C ATOM 711 CD LYS A 47 1.760 -13.357 -6.988 1.00 3.34 C ATOM 712 CE LYS A 47 2.162 -14.625 -7.759 1.00 3.85 C ATOM 713 NZ LYS A 47 3.173 -14.371 -8.814 1.00 5.32 N ATOM 0 H LYS A 47 3.298 -11.632 -3.944 1.00 0.79 H new ATOM 0 HA LYS A 47 5.407 -13.511 -4.037 1.00 0.93 H new ATOM 0 HB2 LYS A 47 4.237 -14.305 -6.046 1.00 1.15 H new ATOM 0 HB3 LYS A 47 3.126 -14.028 -4.720 1.00 1.15 H new ATOM 0 HG2 LYS A 47 2.548 -11.780 -5.745 1.00 2.62 H new ATOM 0 HG3 LYS A 47 3.566 -12.185 -7.112 1.00 2.62 H new ATOM 0 HD2 LYS A 47 1.043 -13.630 -6.214 1.00 3.34 H new ATOM 0 HD3 LYS A 47 1.249 -12.678 -7.671 1.00 3.34 H new ATOM 0 HE2 LYS A 47 2.556 -15.360 -7.057 1.00 3.85 H new ATOM 0 HE3 LYS A 47 1.274 -15.063 -8.214 1.00 3.85 H new ATOM 0 HZ1 LYS A 47 3.402 -15.263 -9.297 1.00 5.32 H new ATOM 0 HZ2 LYS A 47 2.792 -13.692 -9.503 1.00 5.32 H new ATOM 0 HZ3 LYS A 47 4.034 -13.980 -8.382 1.00 5.32 H new ATOM 727 N PRO A 48 6.887 -12.948 -6.091 1.00 0.95 N ATOM 728 CA PRO A 48 7.806 -12.468 -7.102 1.00 0.97 C ATOM 729 C PRO A 48 7.045 -12.226 -8.412 1.00 1.07 C ATOM 730 O PRO A 48 5.944 -12.751 -8.625 1.00 1.18 O ATOM 731 CB PRO A 48 8.905 -13.530 -7.197 1.00 1.18 C ATOM 732 CG PRO A 48 8.205 -14.816 -6.752 1.00 1.40 C ATOM 733 CD PRO A 48 7.144 -14.339 -5.756 1.00 1.26 C ATOM 0 HA PRO A 48 8.263 -11.508 -6.861 1.00 0.97 H new ATOM 0 HB2 PRO A 48 9.293 -13.616 -8.212 1.00 1.18 H new ATOM 0 HB3 PRO A 48 9.750 -13.290 -6.552 1.00 1.18 H new ATOM 0 HG2 PRO A 48 7.753 -15.337 -7.596 1.00 1.40 H new ATOM 0 HG3 PRO A 48 8.905 -15.510 -6.287 1.00 1.40 H new ATOM 0 HD2 PRO A 48 6.235 -14.935 -5.836 1.00 1.26 H new ATOM 0 HD3 PRO A 48 7.499 -14.435 -4.730 1.00 1.26 H new ATOM 741 N GLY A 49 7.632 -11.378 -9.260 1.00 1.07 N ATOM 742 CA GLY A 49 7.030 -10.876 -10.478 1.00 1.14 C ATOM 743 C GLY A 49 5.903 -9.870 -10.222 1.00 1.10 C ATOM 744 O GLY A 49 5.090 -9.629 -11.112 1.00 1.59 O ATOM 0 H GLY A 49 8.572 -11.015 -9.104 1.00 1.07 H new ATOM 0 HA2 GLY A 49 7.799 -10.403 -11.088 1.00 1.14 H new ATOM 0 HA3 GLY A 49 6.637 -11.714 -11.054 1.00 1.14 H new ATOM 748 N VAL A 50 5.863 -9.266 -9.028 1.00 0.72 N ATOM 749 CA VAL A 50 4.963 -8.175 -8.673 1.00 0.60 C ATOM 750 C VAL A 50 5.797 -7.170 -7.875 1.00 0.57 C ATOM 751 O VAL A 50 6.480 -7.570 -6.934 1.00 0.67 O ATOM 752 CB VAL A 50 3.773 -8.718 -7.855 1.00 0.62 C ATOM 753 CG1 VAL A 50 2.871 -7.581 -7.361 1.00 0.65 C ATOM 754 CG2 VAL A 50 2.928 -9.693 -8.689 1.00 0.77 C ATOM 0 H VAL A 50 6.479 -9.536 -8.261 1.00 0.72 H new ATOM 0 HA VAL A 50 4.538 -7.692 -9.553 1.00 0.60 H new ATOM 0 HB VAL A 50 4.193 -9.243 -6.997 1.00 0.62 H new ATOM 0 HG11 VAL A 50 2.042 -7.997 -6.788 1.00 0.65 H new ATOM 0 HG12 VAL A 50 3.448 -6.908 -6.727 1.00 0.65 H new ATOM 0 HG13 VAL A 50 2.480 -7.029 -8.216 1.00 0.65 H new ATOM 0 HG21 VAL A 50 2.096 -10.060 -8.088 1.00 0.77 H new ATOM 0 HG22 VAL A 50 2.541 -9.178 -9.568 1.00 0.77 H new ATOM 0 HG23 VAL A 50 3.547 -10.533 -9.004 1.00 0.77 H new ATOM 764 N GLY A 51 5.783 -5.890 -8.257 1.00 0.56 N ATOM 765 CA GLY A 51 6.509 -4.851 -7.568 1.00 0.56 C ATOM 766 C GLY A 51 5.753 -4.378 -6.338 1.00 0.43 C ATOM 767 O GLY A 51 4.543 -4.576 -6.211 1.00 0.43 O ATOM 0 H GLY A 51 5.257 -5.555 -9.064 1.00 0.56 H new ATOM 0 HA2 GLY A 51 7.491 -5.223 -7.274 1.00 0.56 H new ATOM 0 HA3 GLY A 51 6.675 -4.011 -8.242 1.00 0.56 H new ATOM 771 N ILE A 52 6.488 -3.722 -5.445 1.00 0.39 N ATOM 772 CA ILE A 52 6.010 -3.298 -4.136 1.00 0.29 C ATOM 773 C ILE A 52 6.778 -2.057 -3.687 1.00 0.33 C ATOM 774 O ILE A 52 7.896 -1.821 -4.148 1.00 0.47 O ATOM 775 CB ILE A 52 6.104 -4.472 -3.136 1.00 0.32 C ATOM 776 CG1 ILE A 52 5.429 -4.185 -1.779 1.00 0.40 C ATOM 777 CG2 ILE A 52 7.538 -5.001 -2.980 1.00 0.47 C ATOM 778 CD1 ILE A 52 6.357 -3.706 -0.655 1.00 1.63 C ATOM 0 H ILE A 52 7.460 -3.464 -5.618 1.00 0.39 H new ATOM 0 HA ILE A 52 4.958 -3.017 -4.186 1.00 0.29 H new ATOM 0 HB ILE A 52 5.522 -5.278 -3.583 1.00 0.32 H new ATOM 0 HG12 ILE A 52 4.657 -3.431 -1.932 1.00 0.40 H new ATOM 0 HG13 ILE A 52 4.926 -5.093 -1.446 1.00 0.40 H new ATOM 0 HG21 ILE A 52 7.546 -5.825 -2.266 1.00 0.47 H new ATOM 0 HG22 ILE A 52 7.903 -5.353 -3.945 1.00 0.47 H new ATOM 0 HG23 ILE A 52 8.184 -4.201 -2.618 1.00 0.47 H new ATOM 0 HD11 ILE A 52 5.774 -3.536 0.250 1.00 1.63 H new ATOM 0 HD12 ILE A 52 7.115 -4.465 -0.461 1.00 1.63 H new ATOM 0 HD13 ILE A 52 6.842 -2.777 -0.954 1.00 1.63 H new ATOM 790 N HIS A 53 6.172 -1.234 -2.829 1.00 0.29 N ATOM 791 CA HIS A 53 6.862 -0.238 -2.025 1.00 0.30 C ATOM 792 C HIS A 53 5.997 0.029 -0.802 1.00 0.31 C ATOM 793 O HIS A 53 4.797 -0.211 -0.864 1.00 0.45 O ATOM 794 CB HIS A 53 7.064 1.062 -2.812 1.00 0.40 C ATOM 795 CG HIS A 53 8.061 2.012 -2.178 1.00 1.01 C ATOM 796 ND1 HIS A 53 7.932 3.388 -2.094 1.00 1.97 N ATOM 797 CD2 HIS A 53 9.245 1.665 -1.580 1.00 2.36 C ATOM 798 CE1 HIS A 53 9.015 3.864 -1.448 1.00 2.32 C ATOM 799 NE2 HIS A 53 9.820 2.834 -1.122 1.00 2.59 N ATOM 0 H HIS A 53 5.164 -1.246 -2.674 1.00 0.29 H new ATOM 0 HA HIS A 53 7.848 -0.604 -1.741 1.00 0.30 H new ATOM 0 HB2 HIS A 53 7.400 0.817 -3.820 1.00 0.40 H new ATOM 0 HB3 HIS A 53 6.104 1.569 -2.910 1.00 0.40 H new ATOM 0 HD2 HIS A 53 9.650 0.668 -1.485 1.00 2.36 H new ATOM 0 HE1 HIS A 53 9.207 4.904 -1.227 1.00 2.32 H new ATOM 0 HE2 HIS A 53 10.706 2.906 -0.621 1.00 2.59 H new ATOM 808 N CYS A 54 6.569 0.532 0.292 1.00 0.46 N ATOM 809 CA CYS A 54 5.813 0.887 1.466 1.00 0.56 C ATOM 810 C CYS A 54 6.461 2.049 2.197 1.00 0.33 C ATOM 811 O CYS A 54 7.596 2.422 1.892 1.00 0.35 O ATOM 812 CB CYS A 54 5.675 -0.349 2.343 1.00 0.85 C ATOM 813 SG CYS A 54 7.035 -0.691 3.477 1.00 1.99 S ATOM 0 H CYS A 54 7.571 0.700 0.377 1.00 0.46 H new ATOM 0 HA CYS A 54 4.816 1.226 1.185 1.00 0.56 H new ATOM 0 HB2 CYS A 54 4.760 -0.251 2.928 1.00 0.85 H new ATOM 0 HB3 CYS A 54 5.547 -1.215 1.693 1.00 0.85 H new ATOM 818 N CYS A 55 5.693 2.654 3.101 1.00 0.32 N ATOM 819 CA CYS A 55 5.973 3.934 3.732 1.00 0.39 C ATOM 820 C CYS A 55 5.185 4.020 5.033 1.00 0.35 C ATOM 821 O CYS A 55 4.331 3.171 5.280 1.00 0.33 O ATOM 822 CB CYS A 55 5.637 5.076 2.770 1.00 0.50 C ATOM 823 SG CYS A 55 3.991 5.035 2.008 1.00 0.50 S ATOM 0 H CYS A 55 4.818 2.242 3.426 1.00 0.32 H new ATOM 0 HA CYS A 55 7.033 4.022 3.970 1.00 0.39 H new ATOM 0 HB2 CYS A 55 5.740 6.018 3.309 1.00 0.50 H new ATOM 0 HB3 CYS A 55 6.381 5.082 1.974 1.00 0.50 H new ATOM 828 N GLN A 56 5.527 4.998 5.882 1.00 0.49 N ATOM 829 CA GLN A 56 5.138 5.028 7.299 1.00 0.53 C ATOM 830 C GLN A 56 4.333 6.264 7.721 1.00 0.71 C ATOM 831 O GLN A 56 4.203 6.528 8.920 1.00 1.20 O ATOM 832 CB GLN A 56 6.380 4.868 8.191 1.00 0.65 C ATOM 833 CG GLN A 56 7.140 3.549 7.971 1.00 1.60 C ATOM 834 CD GLN A 56 8.176 3.646 6.853 1.00 2.55 C ATOM 835 OE1 GLN A 56 9.007 4.548 6.846 1.00 3.31 O ATOM 836 NE2 GLN A 56 8.145 2.727 5.891 1.00 4.05 N ATOM 0 H GLN A 56 6.089 5.801 5.601 1.00 0.49 H new ATOM 0 HA GLN A 56 4.460 4.185 7.434 1.00 0.53 H new ATOM 0 HB2 GLN A 56 7.058 5.701 8.006 1.00 0.65 H new ATOM 0 HB3 GLN A 56 6.075 4.930 9.236 1.00 0.65 H new ATOM 0 HG2 GLN A 56 7.637 3.262 8.898 1.00 1.60 H new ATOM 0 HG3 GLN A 56 6.428 2.759 7.733 1.00 1.60 H new ATOM 0 HE21 GLN A 56 7.445 1.985 5.917 1.00 4.05 H new ATOM 0 HE22 GLN A 56 8.821 2.764 5.128 1.00 4.05 H new ATOM 845 N SER A 57 3.800 7.033 6.766 1.00 0.46 N ATOM 846 CA SER A 57 3.109 8.294 7.022 1.00 0.45 C ATOM 847 C SER A 57 1.626 8.170 6.664 1.00 0.48 C ATOM 848 O SER A 57 1.256 7.401 5.776 1.00 0.57 O ATOM 849 CB SER A 57 3.767 9.449 6.249 1.00 0.55 C ATOM 850 OG SER A 57 5.002 9.046 5.689 1.00 1.13 O ATOM 0 H SER A 57 3.839 6.789 5.776 1.00 0.46 H new ATOM 0 HA SER A 57 3.188 8.519 8.085 1.00 0.45 H new ATOM 0 HB2 SER A 57 3.099 9.789 5.458 1.00 0.55 H new ATOM 0 HB3 SER A 57 3.926 10.295 6.918 1.00 0.55 H new ATOM 0 HG SER A 57 5.400 9.797 5.201 1.00 1.13 H new ATOM 856 N ASP A 58 0.779 8.952 7.337 1.00 0.49 N ATOM 857 CA ASP A 58 -0.624 9.070 6.961 1.00 0.53 C ATOM 858 C ASP A 58 -0.679 9.587 5.522 1.00 0.57 C ATOM 859 O ASP A 58 -0.001 10.559 5.193 1.00 0.71 O ATOM 860 CB ASP A 58 -1.372 10.010 7.921 1.00 0.58 C ATOM 861 CG ASP A 58 -1.686 9.326 9.234 1.00 1.79 C ATOM 862 OD1 ASP A 58 -2.649 8.535 9.243 1.00 2.89 O ATOM 863 OD2 ASP A 58 -0.913 9.523 10.195 1.00 2.84 O ATOM 0 H ASP A 58 1.045 9.513 8.147 1.00 0.49 H new ATOM 0 HA ASP A 58 -1.116 8.100 7.026 1.00 0.53 H new ATOM 0 HB2 ASP A 58 -0.768 10.898 8.107 1.00 0.58 H new ATOM 0 HB3 ASP A 58 -2.298 10.347 7.454 1.00 0.58 H new ATOM 868 N LYS A 59 -1.462 8.930 4.664 1.00 0.55 N ATOM 869 CA LYS A 59 -1.662 9.282 3.263 1.00 0.64 C ATOM 870 C LYS A 59 -0.359 9.330 2.452 1.00 0.69 C ATOM 871 O LYS A 59 -0.255 10.101 1.500 1.00 1.00 O ATOM 872 CB LYS A 59 -2.467 10.588 3.165 1.00 0.73 C ATOM 873 CG LYS A 59 -3.908 10.386 3.661 1.00 0.91 C ATOM 874 CD LYS A 59 -4.571 11.679 4.160 1.00 1.07 C ATOM 875 CE LYS A 59 -5.077 12.642 3.074 1.00 1.89 C ATOM 876 NZ LYS A 59 -4.046 12.999 2.081 1.00 3.25 N ATOM 0 H LYS A 59 -1.994 8.105 4.941 1.00 0.55 H new ATOM 0 HA LYS A 59 -2.240 8.482 2.801 1.00 0.64 H new ATOM 0 HB2 LYS A 59 -1.981 11.364 3.756 1.00 0.73 H new ATOM 0 HB3 LYS A 59 -2.480 10.935 2.132 1.00 0.73 H new ATOM 0 HG2 LYS A 59 -4.507 9.969 2.852 1.00 0.91 H new ATOM 0 HG3 LYS A 59 -3.907 9.653 4.468 1.00 0.91 H new ATOM 0 HD2 LYS A 59 -5.412 11.409 4.798 1.00 1.07 H new ATOM 0 HD3 LYS A 59 -3.855 12.213 4.785 1.00 1.07 H new ATOM 0 HE2 LYS A 59 -5.923 12.186 2.560 1.00 1.89 H new ATOM 0 HE3 LYS A 59 -5.445 13.552 3.548 1.00 1.89 H new ATOM 0 HZ1 LYS A 59 -4.295 13.903 1.632 1.00 3.25 H new ATOM 0 HZ2 LYS A 59 -3.125 13.090 2.555 1.00 3.25 H new ATOM 0 HZ3 LYS A 59 -3.990 12.256 1.356 1.00 3.25 H new ATOM 890 N CYS A 60 0.605 8.463 2.776 1.00 0.51 N ATOM 891 CA CYS A 60 1.841 8.336 2.008 1.00 0.45 C ATOM 892 C CYS A 60 1.607 7.563 0.700 1.00 0.57 C ATOM 893 O CYS A 60 2.098 7.948 -0.360 1.00 0.80 O ATOM 894 CB CYS A 60 2.932 7.730 2.903 1.00 0.40 C ATOM 895 SG CYS A 60 2.778 5.991 3.385 1.00 0.43 S ATOM 0 H CYS A 60 0.548 7.833 3.576 1.00 0.51 H new ATOM 0 HA CYS A 60 2.191 9.320 1.695 1.00 0.45 H new ATOM 0 HB2 CYS A 60 3.887 7.850 2.391 1.00 0.40 H new ATOM 0 HB3 CYS A 60 2.982 8.325 3.815 1.00 0.40 H new ATOM 900 N ASN A 61 0.824 6.484 0.742 1.00 0.50 N ATOM 901 CA ASN A 61 0.662 5.549 -0.362 1.00 0.59 C ATOM 902 C ASN A 61 -0.430 5.988 -1.355 1.00 0.80 C ATOM 903 O ASN A 61 -1.364 5.230 -1.589 1.00 1.14 O ATOM 904 CB ASN A 61 0.403 4.127 0.184 1.00 0.44 C ATOM 905 CG ASN A 61 -0.984 3.955 0.809 1.00 0.36 C ATOM 906 OD1 ASN A 61 -1.568 4.909 1.320 1.00 0.46 O ATOM 907 ND2 ASN A 61 -1.525 2.741 0.761 1.00 0.33 N ATOM 0 H ASN A 61 0.275 6.234 1.564 1.00 0.50 H new ATOM 0 HA ASN A 61 1.593 5.540 -0.930 1.00 0.59 H new ATOM 0 HB2 ASN A 61 0.519 3.408 -0.627 1.00 0.44 H new ATOM 0 HB3 ASN A 61 1.161 3.890 0.930 1.00 0.44 H new ATOM 0 HD21 ASN A 61 -2.452 2.580 1.155 1.00 0.33 H new ATOM 0 HD22 ASN A 61 -1.013 1.971 0.330 1.00 0.33 H new ATOM 914 N TYR A 62 -0.348 7.179 -1.964 1.00 0.78 N ATOM 915 CA TYR A 62 -1.183 7.477 -3.144 1.00 0.95 C ATOM 916 C TYR A 62 -0.574 6.774 -4.363 1.00 1.15 C ATOM 917 O TYR A 62 -0.935 7.060 -5.495 1.00 2.18 O ATOM 918 CB TYR A 62 -1.323 8.993 -3.373 1.00 1.08 C ATOM 919 CG TYR A 62 -2.676 9.532 -3.845 1.00 1.51 C ATOM 920 CD1 TYR A 62 -3.326 9.030 -4.994 1.00 2.43 C ATOM 921 CD2 TYR A 62 -3.186 10.700 -3.244 1.00 2.17 C ATOM 922 CE1 TYR A 62 -4.561 9.562 -5.409 1.00 2.89 C ATOM 923 CE2 TYR A 62 -4.404 11.255 -3.677 1.00 2.62 C ATOM 924 CZ TYR A 62 -5.088 10.693 -4.766 1.00 2.59 C ATOM 925 OH TYR A 62 -6.266 11.246 -5.173 1.00 3.17 O ATOM 0 H TYR A 62 0.270 7.936 -1.672 1.00 0.78 H new ATOM 0 HA TYR A 62 -2.193 7.102 -2.977 1.00 0.95 H new ATOM 0 HB2 TYR A 62 -1.072 9.495 -2.439 1.00 1.08 H new ATOM 0 HB3 TYR A 62 -0.573 9.290 -4.106 1.00 1.08 H new ATOM 0 HD1 TYR A 62 -2.871 8.230 -5.559 1.00 2.43 H new ATOM 0 HD2 TYR A 62 -2.637 11.173 -2.444 1.00 2.17 H new ATOM 0 HE1 TYR A 62 -5.103 9.101 -6.221 1.00 2.89 H new ATOM 0 HE2 TYR A 62 -4.814 12.116 -3.170 1.00 2.62 H new ATOM 0 HH TYR A 62 -6.475 12.021 -4.611 1.00 3.17 H new TER 935 TYR A 62