USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 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 7 THR OG1 : rot 136:sc= 2.05 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 1.12 USER MOD Single : A 1 MET CE :methyl -169:sc= -0.112 (180deg=-0.216) USER MOD Single : A 1 MET N :NH3+ 150:sc= 1.36 (180deg=1.12) USER MOD Single : A 2 GLN : amide:sc= 0.341 K(o=0.34,f=-9.3!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -153:sc= 1.14 (180deg=0.961) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -82:sc= 0.267 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0107 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0319 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= 1.32 (180deg=0.452) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.102 K(o=-0.1,f=-1.4) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 41 GLN : amide:sc= 1.35 K(o=1.4,f=-0.92) USER MOD Single : A 48 LYS NZ :NH3+ -165:sc= -0.0295 (180deg=-0.23) USER MOD Single : A 49 GLN : amide:sc= -0.275 X(o=-0.27,f=-0.19) USER MOD Single : A 55 THR OG1 : rot -43:sc= 1.18 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 80:sc= 0.294 USER MOD Single : A 60 ASN : amide:sc= -0.0353 X(o=-0.035,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 118:sc= 1.27 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.762 -4.967 -4.057 1.00 0.78 N ATOM 2 CA MET A 1 12.594 -5.300 -2.625 1.00 0.70 C ATOM 3 C MET A 1 11.170 -5.696 -2.441 1.00 0.62 C ATOM 4 O MET A 1 10.328 -5.255 -3.222 1.00 0.68 O ATOM 5 CB MET A 1 12.997 -4.119 -1.726 1.00 0.75 C ATOM 6 CG MET A 1 12.034 -2.937 -1.610 1.00 0.79 C ATOM 7 SD MET A 1 12.673 -1.773 -0.368 1.00 1.10 S ATOM 8 CE MET A 1 11.037 -1.090 0.029 1.00 0.84 C ATOM 0 H1 MET A 1 13.503 -4.244 -4.161 1.00 0.78 H new ATOM 0 H2 MET A 1 13.036 -5.822 -4.582 1.00 0.78 H new ATOM 0 H3 MET A 1 11.865 -4.601 -4.436 1.00 0.78 H new ATOM 0 HA MET A 1 13.249 -6.120 -2.332 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.169 -4.508 -0.722 1.00 0.75 H new ATOM 0 HB3 MET A 1 13.952 -3.736 -2.087 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.931 -2.439 -2.574 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.042 -3.286 -1.324 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.155 -0.198 0.644 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.518 -0.829 -0.893 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.455 -1.833 0.575 1.00 0.84 H new ATOM 20 N GLN A 2 10.833 -6.450 -1.379 1.00 0.59 N ATOM 21 CA GLN A 2 9.477 -6.865 -1.191 1.00 0.56 C ATOM 22 C GLN A 2 8.768 -6.160 -0.086 1.00 0.50 C ATOM 23 O GLN A 2 9.395 -5.914 0.943 1.00 0.60 O ATOM 24 CB GLN A 2 9.344 -8.381 -0.966 1.00 0.71 C ATOM 25 CG GLN A 2 9.708 -8.923 0.417 1.00 1.15 C ATOM 26 CD GLN A 2 11.198 -9.035 0.703 1.00 1.30 C ATOM 27 OE1 GLN A 2 12.002 -8.126 0.504 1.00 1.87 O ATOM 28 NE2 GLN A 2 11.619 -10.148 1.361 1.00 1.72 N ATOM 0 H GLN A 2 11.486 -6.768 -0.662 1.00 0.59 H new ATOM 0 HA GLN A 2 8.998 -6.589 -2.130 1.00 0.56 H new ATOM 0 HB2 GLN A 2 8.313 -8.663 -1.177 1.00 0.71 H new ATOM 0 HB3 GLN A 2 9.970 -8.887 -1.701 1.00 0.71 H new ATOM 0 HG2 GLN A 2 9.258 -8.278 1.171 1.00 1.15 H new ATOM 0 HG3 GLN A 2 9.258 -9.909 0.532 1.00 1.15 H new ATOM 0 HE21 GLN A 2 10.968 -10.914 1.536 1.00 1.72 H new ATOM 0 HE22 GLN A 2 12.586 -10.217 1.679 1.00 1.72 H new ATOM 37 N ILE A 3 7.546 -5.651 -0.323 1.00 0.44 N ATOM 38 CA ILE A 3 6.720 -5.158 0.734 1.00 0.42 C ATOM 39 C ILE A 3 5.465 -5.958 0.677 1.00 0.40 C ATOM 40 O ILE A 3 5.081 -6.546 -0.333 1.00 0.50 O ATOM 41 CB ILE A 3 6.495 -3.686 0.553 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.849 -3.452 -0.824 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.829 -2.953 0.773 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.374 -2.015 -1.038 1.00 0.72 C ATOM 0 H ILE A 3 7.129 -5.581 -1.251 1.00 0.44 H new ATOM 0 HA ILE A 3 7.174 -5.267 1.719 1.00 0.42 H new ATOM 0 HB ILE A 3 5.801 -3.276 1.286 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.568 -3.708 -1.602 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.001 -4.127 -0.938 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.681 -1.881 0.644 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.191 -3.151 1.782 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.563 -3.307 0.049 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.929 -1.922 -2.029 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.631 -1.761 -0.282 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.222 -1.335 -0.956 1.00 0.72 H new ATOM 56 N PHE A 4 4.834 -6.072 1.859 1.00 0.37 N ATOM 57 CA PHE A 4 3.652 -6.866 2.003 1.00 0.38 C ATOM 58 C PHE A 4 2.505 -5.970 2.317 1.00 0.39 C ATOM 59 O PHE A 4 2.636 -5.118 3.196 1.00 0.60 O ATOM 60 CB PHE A 4 3.812 -7.735 3.262 1.00 0.45 C ATOM 61 CG PHE A 4 4.996 -8.639 3.304 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.025 -9.759 2.508 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.038 -8.362 4.157 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.145 -10.555 2.455 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.129 -9.197 4.128 1.00 1.40 C ATOM 66 CZ PHE A 4 7.229 -10.245 3.243 1.00 0.85 C ATOM 0 H PHE A 4 5.142 -5.614 2.717 1.00 0.37 H new ATOM 0 HA PHE A 4 3.496 -7.446 1.093 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.857 -7.075 4.128 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.915 -8.344 3.372 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.158 -10.017 1.917 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.000 -7.516 4.828 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.173 -11.414 1.802 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.936 -9.024 4.825 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.143 -10.815 3.168 1.00 0.85 H new ATOM 76 N VAL A 5 1.346 -6.174 1.663 1.00 0.35 N ATOM 77 CA VAL A 5 0.146 -5.423 1.865 1.00 0.35 C ATOM 78 C VAL A 5 -0.962 -6.290 2.356 1.00 0.35 C ATOM 79 O VAL A 5 -1.513 -7.139 1.657 1.00 0.46 O ATOM 80 CB VAL A 5 -0.261 -4.712 0.609 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.633 -4.048 0.815 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.792 -3.763 0.011 1.00 0.56 C ATOM 0 H VAL A 5 1.242 -6.902 0.956 1.00 0.35 H new ATOM 0 HA VAL A 5 0.353 -4.676 2.631 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.346 -5.475 -0.165 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.928 -3.531 -0.098 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.374 -4.810 1.056 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.571 -3.331 1.633 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.395 -3.302 -0.893 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.036 -2.987 0.736 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.692 -4.327 -0.234 1.00 0.56 H new ATOM 92 N LYS A 6 -1.347 -6.175 3.640 1.00 0.36 N ATOM 93 CA LYS A 6 -2.478 -6.904 4.122 1.00 0.39 C ATOM 94 C LYS A 6 -3.823 -6.272 4.015 1.00 0.46 C ATOM 95 O LYS A 6 -4.031 -5.094 4.302 1.00 0.53 O ATOM 96 CB LYS A 6 -2.393 -7.346 5.593 1.00 0.54 C ATOM 97 CG LYS A 6 -1.076 -8.081 5.853 1.00 1.22 C ATOM 98 CD LYS A 6 -0.876 -8.285 7.355 1.00 1.37 C ATOM 99 CE LYS A 6 -2.040 -8.916 8.122 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.591 -9.228 9.497 1.00 2.09 N ATOM 0 H LYS A 6 -0.884 -5.588 4.334 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.406 -7.734 3.420 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -2.467 -6.476 6.246 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -3.234 -7.997 5.833 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -1.082 -9.045 5.345 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -0.244 -7.509 5.442 1.00 1.22 H new ATOM 0 HD2 LYS A 6 0.006 -8.910 7.500 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -0.657 -7.316 7.804 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -2.889 -8.233 8.148 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -2.376 -9.823 7.619 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -2.374 -9.658 10.029 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.792 -9.893 9.459 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -1.290 -8.353 9.971 1.00 2.09 H new ATOM 114 N THR A 7 -4.741 -7.171 3.619 1.00 0.58 N ATOM 115 CA THR A 7 -6.138 -6.921 3.445 1.00 0.78 C ATOM 116 C THR A 7 -6.881 -7.296 4.681 1.00 0.94 C ATOM 117 O THR A 7 -6.471 -8.129 5.488 1.00 0.99 O ATOM 118 CB THR A 7 -6.945 -7.471 2.305 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.200 -8.867 2.337 1.00 0.90 O ATOM 120 CG2 THR A 7 -6.153 -7.174 1.020 1.00 0.92 C ATOM 0 H THR A 7 -4.490 -8.136 3.406 1.00 0.58 H new ATOM 0 HA THR A 7 -6.059 -5.864 3.189 1.00 0.78 H new ATOM 0 HB THR A 7 -7.924 -6.995 2.365 1.00 0.90 H new ATOM 0 HG1 THR A 7 -8.140 -9.033 2.113 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.701 -7.556 0.159 1.00 0.92 H new ATOM 0 HG22 THR A 7 -6.019 -6.097 0.916 1.00 0.92 H new ATOM 0 HG23 THR A 7 -5.178 -7.658 1.074 1.00 0.92 H new ATOM 128 N LEU A 8 -8.049 -6.664 4.898 1.00 1.17 N ATOM 129 CA LEU A 8 -9.010 -6.803 5.947 1.00 1.39 C ATOM 130 C LEU A 8 -9.599 -8.168 5.841 1.00 1.44 C ATOM 131 O LEU A 8 -9.700 -8.883 6.836 1.00 1.60 O ATOM 132 CB LEU A 8 -10.015 -5.651 6.118 1.00 1.66 C ATOM 133 CG LEU A 8 -9.290 -4.391 6.620 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.083 -3.093 6.397 1.00 2.53 C ATOM 135 CD2 LEU A 8 -9.012 -4.489 8.130 1.00 2.43 C ATOM 0 H LEU A 8 -8.358 -5.952 4.236 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.492 -6.707 6.901 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.508 -5.443 5.168 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.794 -5.938 6.825 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.369 -4.347 6.038 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -9.510 -2.247 6.776 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.268 -2.958 5.331 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -11.034 -3.152 6.926 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -8.499 -3.588 8.465 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -9.955 -4.591 8.668 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -8.385 -5.358 8.329 1.00 2.43 H new ATOM 147 N THR A 9 -9.878 -8.588 4.594 1.00 1.41 N ATOM 148 CA THR A 9 -10.506 -9.830 4.265 1.00 1.51 C ATOM 149 C THR A 9 -9.673 -11.028 4.564 1.00 1.37 C ATOM 150 O THR A 9 -10.087 -11.950 5.266 1.00 1.62 O ATOM 151 CB THR A 9 -10.810 -9.835 2.797 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.770 -9.307 1.987 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.978 -8.882 2.492 1.00 2.08 C ATOM 0 H THR A 9 -9.653 -8.030 3.770 1.00 1.41 H new ATOM 0 HA THR A 9 -11.402 -9.898 4.882 1.00 1.51 H new ATOM 0 HB THR A 9 -10.996 -10.886 2.575 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.038 -9.344 1.045 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.189 -8.895 1.423 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.863 -9.204 3.040 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.711 -7.870 2.797 1.00 2.08 H new ATOM 161 N GLY A 10 -8.386 -10.985 4.174 1.00 1.18 N ATOM 162 CA GLY A 10 -7.362 -11.889 4.596 1.00 1.22 C ATOM 163 C GLY A 10 -6.368 -12.247 3.546 1.00 0.99 C ATOM 164 O GLY A 10 -6.193 -13.427 3.245 1.00 1.31 O ATOM 0 H GLY A 10 -8.041 -10.277 3.526 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.833 -11.447 5.440 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.832 -12.804 4.958 1.00 1.22 H new ATOM 168 N LYS A 11 -5.768 -11.269 2.843 1.00 0.73 N ATOM 169 CA LYS A 11 -4.809 -11.551 1.820 1.00 0.60 C ATOM 170 C LYS A 11 -3.590 -10.745 2.109 1.00 0.51 C ATOM 171 O LYS A 11 -3.580 -9.608 2.579 1.00 0.63 O ATOM 172 CB LYS A 11 -5.227 -11.179 0.388 1.00 0.75 C ATOM 173 CG LYS A 11 -6.358 -11.970 -0.274 1.00 0.87 C ATOM 174 CD LYS A 11 -6.467 -11.555 -1.743 1.00 1.04 C ATOM 175 CE LYS A 11 -7.654 -12.281 -2.378 1.00 1.30 C ATOM 176 NZ LYS A 11 -7.775 -12.052 -3.835 1.00 1.40 N ATOM 0 H LYS A 11 -5.949 -10.275 2.985 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.672 -12.632 1.844 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -5.515 -10.128 0.390 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -4.346 -11.267 -0.247 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -6.162 -13.040 -0.199 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -7.300 -11.781 0.241 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.600 -10.476 -1.821 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.547 -11.802 -2.273 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -7.557 -13.351 -2.193 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -8.572 -11.956 -1.890 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -8.770 -12.155 -4.121 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -7.446 -11.092 -4.064 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -7.194 -12.748 -4.345 1.00 1.40 H new ATOM 190 N THR A 12 -2.436 -11.412 1.927 1.00 0.49 N ATOM 191 CA THR A 12 -1.156 -10.777 1.892 1.00 0.48 C ATOM 192 C THR A 12 -0.644 -10.649 0.498 1.00 0.52 C ATOM 193 O THR A 12 -0.388 -11.648 -0.173 1.00 0.72 O ATOM 194 CB THR A 12 -0.181 -11.481 2.789 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.747 -11.511 4.091 1.00 0.77 O ATOM 196 CG2 THR A 12 1.029 -10.551 2.984 1.00 0.78 C ATOM 0 H THR A 12 -2.393 -12.423 1.800 1.00 0.49 H new ATOM 0 HA THR A 12 -1.276 -9.764 2.275 1.00 0.48 H new ATOM 0 HB THR A 12 0.063 -12.459 2.375 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.134 -11.968 4.704 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.759 -11.035 3.633 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.486 -10.341 2.017 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.700 -9.617 3.440 1.00 0.78 H new ATOM 204 N ILE A 13 -0.560 -9.429 -0.061 1.00 0.48 N ATOM 205 CA ILE A 13 -0.085 -9.264 -1.399 1.00 0.55 C ATOM 206 C ILE A 13 1.351 -8.901 -1.244 1.00 0.51 C ATOM 207 O ILE A 13 1.665 -7.889 -0.620 1.00 0.56 O ATOM 208 CB ILE A 13 -0.871 -8.250 -2.176 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.383 -8.437 -1.958 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.528 -8.268 -3.675 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.917 -9.703 -2.624 1.00 1.55 C ATOM 0 H ILE A 13 -0.819 -8.562 0.410 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.207 -10.173 -1.989 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.586 -7.270 -1.794 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.590 -8.478 -0.889 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.914 -7.571 -2.353 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.123 -7.516 -4.193 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.531 -8.048 -3.809 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.748 -9.253 -4.087 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.988 -9.787 -2.440 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.736 -9.653 -3.698 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.408 -10.574 -2.211 1.00 1.55 H new ATOM 223 N THR A 14 2.288 -9.770 -1.663 1.00 0.55 N ATOM 224 CA THR A 14 3.693 -9.509 -1.626 1.00 0.54 C ATOM 225 C THR A 14 4.117 -8.816 -2.874 1.00 0.55 C ATOM 226 O THR A 14 4.205 -9.414 -3.946 1.00 0.72 O ATOM 227 CB THR A 14 4.515 -10.751 -1.444 1.00 0.67 C ATOM 228 OG1 THR A 14 4.178 -11.550 -0.320 1.00 1.08 O ATOM 229 CG2 THR A 14 5.975 -10.312 -1.245 1.00 1.03 C ATOM 0 H THR A 14 2.058 -10.689 -2.042 1.00 0.55 H new ATOM 0 HA THR A 14 3.869 -8.873 -0.759 1.00 0.54 H new ATOM 0 HB THR A 14 4.333 -11.360 -2.329 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.599 -11.179 0.483 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.604 -11.192 -1.109 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.311 -9.758 -2.121 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.046 -9.675 -0.363 1.00 1.03 H new ATOM 237 N LEU A 15 4.367 -7.496 -2.819 1.00 0.50 N ATOM 238 CA LEU A 15 4.588 -6.706 -3.992 1.00 0.55 C ATOM 239 C LEU A 15 6.064 -6.516 -4.075 1.00 0.52 C ATOM 240 O LEU A 15 6.764 -6.187 -3.119 1.00 0.58 O ATOM 241 CB LEU A 15 3.916 -5.323 -4.003 1.00 0.69 C ATOM 242 CG LEU A 15 2.390 -5.265 -3.816 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.914 -3.854 -3.433 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.660 -5.725 -5.089 1.00 1.55 C ATOM 0 H LEU A 15 4.417 -6.968 -1.948 1.00 0.50 H new ATOM 0 HA LEU A 15 4.144 -7.235 -4.835 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.373 -4.723 -3.216 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.156 -4.842 -4.951 1.00 0.69 H new ATOM 0 HG LEU A 15 2.147 -5.943 -2.998 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.831 -3.856 -3.310 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.385 -3.553 -2.497 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.189 -3.151 -4.220 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.583 -5.674 -4.929 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.935 -5.076 -5.921 1.00 1.55 H new ATOM 0 HD23 LEU A 15 1.944 -6.751 -5.321 1.00 1.55 H new ATOM 256 N GLU A 16 6.702 -6.678 -5.248 1.00 0.59 N ATOM 257 CA GLU A 16 8.027 -6.270 -5.595 1.00 0.63 C ATOM 258 C GLU A 16 8.198 -4.845 -5.994 1.00 0.65 C ATOM 259 O GLU A 16 7.984 -4.435 -7.134 1.00 0.81 O ATOM 260 CB GLU A 16 8.562 -7.248 -6.655 1.00 0.76 C ATOM 261 CG GLU A 16 8.740 -8.663 -6.103 1.00 1.41 C ATOM 262 CD GLU A 16 9.335 -9.637 -7.111 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.467 -9.352 -7.585 1.00 1.95 O ATOM 264 OE2 GLU A 16 8.665 -10.673 -7.366 1.00 1.92 O ATOM 0 H GLU A 16 6.240 -7.142 -6.030 1.00 0.59 H new ATOM 0 HA GLU A 16 8.621 -6.315 -4.682 1.00 0.63 H new ATOM 0 HB2 GLU A 16 7.875 -7.274 -7.501 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.518 -6.885 -7.032 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.384 -8.623 -5.224 1.00 1.41 H new ATOM 0 HG3 GLU A 16 7.772 -9.040 -5.773 1.00 1.41 H new ATOM 271 N VAL A 17 8.660 -3.940 -5.112 1.00 0.61 N ATOM 272 CA VAL A 17 8.876 -2.543 -5.327 1.00 0.63 C ATOM 273 C VAL A 17 10.338 -2.253 -5.359 1.00 0.65 C ATOM 274 O VAL A 17 11.197 -3.084 -5.069 1.00 0.76 O ATOM 275 CB VAL A 17 8.231 -1.606 -4.349 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.746 -1.987 -4.471 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.676 -1.924 -2.912 1.00 0.92 C ATOM 0 H VAL A 17 8.904 -4.215 -4.161 1.00 0.61 H new ATOM 0 HA VAL A 17 8.387 -2.350 -6.282 1.00 0.63 H new ATOM 0 HB VAL A 17 8.469 -0.561 -4.546 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.155 -1.367 -3.798 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.413 -1.829 -5.497 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.617 -3.036 -4.205 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.195 -1.232 -2.221 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.390 -2.945 -2.660 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.758 -1.821 -2.835 1.00 0.92 H new ATOM 287 N GLU A 18 10.668 -0.958 -5.507 1.00 0.68 N ATOM 288 CA GLU A 18 11.929 -0.350 -5.212 1.00 0.74 C ATOM 289 C GLU A 18 11.634 0.754 -4.257 1.00 0.71 C ATOM 290 O GLU A 18 10.505 1.235 -4.354 1.00 0.74 O ATOM 291 CB GLU A 18 12.560 0.200 -6.504 1.00 0.88 C ATOM 292 CG GLU A 18 13.103 -0.936 -7.375 1.00 1.16 C ATOM 293 CD GLU A 18 14.252 -1.820 -6.912 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.340 -1.217 -6.715 1.00 2.33 O ATOM 295 OE2 GLU A 18 14.168 -3.073 -6.814 1.00 2.35 O ATOM 0 H GLU A 18 9.995 -0.280 -5.863 1.00 0.68 H new ATOM 0 HA GLU A 18 12.636 -1.061 -4.785 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.817 0.768 -7.063 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.367 0.889 -6.254 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.264 -1.597 -7.591 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.409 -0.490 -8.321 1.00 1.16 H new ATOM 302 N PRO A 19 12.418 1.356 -3.412 1.00 0.74 N ATOM 303 CA PRO A 19 11.941 2.315 -2.459 1.00 0.74 C ATOM 304 C PRO A 19 11.716 3.651 -3.080 1.00 0.70 C ATOM 305 O PRO A 19 11.234 4.576 -2.427 1.00 0.74 O ATOM 306 CB PRO A 19 13.127 2.475 -1.511 1.00 0.86 C ATOM 307 CG PRO A 19 14.378 2.067 -2.304 1.00 0.95 C ATOM 308 CD PRO A 19 13.786 0.933 -3.155 1.00 0.82 C ATOM 0 HA PRO A 19 11.003 1.990 -2.009 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.208 3.504 -1.161 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.005 1.847 -0.628 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.773 2.882 -2.910 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.189 1.727 -1.660 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.342 0.799 -4.083 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.816 -0.019 -2.625 1.00 0.82 H new ATOM 316 N SER A 20 12.123 3.774 -4.356 1.00 0.70 N ATOM 317 CA SER A 20 11.877 4.889 -5.216 1.00 0.74 C ATOM 318 C SER A 20 10.556 4.917 -5.905 1.00 0.71 C ATOM 319 O SER A 20 10.261 5.863 -6.632 1.00 0.80 O ATOM 320 CB SER A 20 13.045 5.204 -6.167 1.00 0.89 C ATOM 321 OG SER A 20 13.785 4.049 -6.536 1.00 1.45 O ATOM 0 H SER A 20 12.662 3.042 -4.818 1.00 0.70 H new ATOM 0 HA SER A 20 11.811 5.714 -4.506 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.656 5.682 -7.066 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.713 5.920 -5.689 1.00 0.89 H new ATOM 0 HG SER A 20 14.512 4.306 -7.141 1.00 1.45 H new ATOM 327 N ASP A 21 9.672 3.936 -5.648 1.00 0.70 N ATOM 328 CA ASP A 21 8.328 3.955 -6.135 1.00 0.73 C ATOM 329 C ASP A 21 7.368 4.833 -5.408 1.00 0.64 C ATOM 330 O ASP A 21 7.328 4.831 -4.179 1.00 0.66 O ATOM 331 CB ASP A 21 7.642 2.584 -6.268 1.00 0.87 C ATOM 332 CG ASP A 21 8.462 1.679 -7.176 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.870 2.141 -8.276 1.00 1.69 O ATOM 334 OD2 ASP A 21 8.619 0.469 -6.861 1.00 1.50 O ATOM 0 H ASP A 21 9.896 3.112 -5.090 1.00 0.70 H new ATOM 0 HA ASP A 21 8.527 4.374 -7.121 1.00 0.73 H new ATOM 0 HB2 ASP A 21 7.534 2.125 -5.285 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.638 2.708 -6.674 1.00 0.87 H new ATOM 339 N THR A 22 6.548 5.613 -6.134 1.00 0.63 N ATOM 340 CA THR A 22 5.520 6.400 -5.527 1.00 0.58 C ATOM 341 C THR A 22 4.399 5.525 -5.083 1.00 0.53 C ATOM 342 O THR A 22 4.142 4.415 -5.545 1.00 0.58 O ATOM 343 CB THR A 22 5.013 7.522 -6.384 1.00 0.63 C ATOM 344 OG1 THR A 22 4.474 7.093 -7.626 1.00 0.70 O ATOM 345 CG2 THR A 22 6.061 8.608 -6.683 1.00 0.75 C ATOM 0 H THR A 22 6.598 5.699 -7.149 1.00 0.63 H new ATOM 0 HA THR A 22 5.979 6.882 -4.664 1.00 0.58 H new ATOM 0 HB THR A 22 4.221 7.948 -5.768 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.161 7.871 -8.133 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.615 9.382 -7.307 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.404 9.050 -5.748 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.907 8.163 -7.206 1.00 0.75 H new ATOM 353 N ILE A 23 3.654 6.096 -4.118 1.00 0.51 N ATOM 354 CA ILE A 23 2.566 5.372 -3.538 1.00 0.48 C ATOM 355 C ILE A 23 1.476 5.198 -4.539 1.00 0.48 C ATOM 356 O ILE A 23 0.914 4.105 -4.591 1.00 0.51 O ATOM 357 CB ILE A 23 2.189 5.915 -2.193 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.409 5.996 -1.259 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.089 5.041 -1.567 1.00 0.61 C ATOM 360 CD1 ILE A 23 4.081 4.680 -0.870 1.00 0.73 C ATOM 0 H ILE A 23 3.799 7.035 -3.747 1.00 0.51 H new ATOM 0 HA ILE A 23 2.867 4.353 -3.294 1.00 0.48 H new ATOM 0 HB ILE A 23 1.809 6.928 -2.327 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.157 6.629 -1.735 1.00 0.60 H new ATOM 0 HG13 ILE A 23 3.100 6.501 -0.344 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.819 5.441 -0.589 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.212 5.041 -2.214 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.456 4.021 -1.453 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.925 4.883 -0.211 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.362 4.043 -0.354 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.436 4.173 -1.768 1.00 0.73 H new ATOM 372 N GLU A 24 1.222 6.207 -5.392 1.00 0.50 N ATOM 373 CA GLU A 24 0.491 6.167 -6.621 1.00 0.53 C ATOM 374 C GLU A 24 0.857 4.994 -7.463 1.00 0.50 C ATOM 375 O GLU A 24 -0.011 4.275 -7.957 1.00 0.55 O ATOM 376 CB GLU A 24 0.796 7.499 -7.327 1.00 0.64 C ATOM 377 CG GLU A 24 -0.008 7.565 -8.628 1.00 0.95 C ATOM 378 CD GLU A 24 0.524 8.719 -9.464 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.682 8.635 -9.956 1.00 1.56 O ATOM 380 OE2 GLU A 24 -0.280 9.675 -9.629 1.00 1.62 O ATOM 0 H GLU A 24 1.566 7.147 -5.198 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.577 6.048 -6.436 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.536 8.337 -6.680 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.862 7.578 -7.538 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.081 6.627 -9.176 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.067 7.709 -8.413 1.00 0.95 H new ATOM 387 N ASN A 25 2.148 4.678 -7.665 1.00 0.51 N ATOM 388 CA ASN A 25 2.560 3.569 -8.468 1.00 0.52 C ATOM 389 C ASN A 25 2.392 2.210 -7.882 1.00 0.47 C ATOM 390 O ASN A 25 2.127 1.184 -8.509 1.00 0.53 O ATOM 391 CB ASN A 25 4.054 3.883 -8.650 1.00 0.64 C ATOM 392 CG ASN A 25 4.637 3.029 -9.767 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.212 1.995 -9.431 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.481 3.404 -11.065 1.00 1.57 N ATOM 0 H ASN A 25 2.923 5.204 -7.262 1.00 0.51 H new ATOM 0 HA ASN A 25 1.947 3.497 -9.366 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.185 4.940 -8.883 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.589 3.693 -7.720 1.00 0.64 H new ATOM 0 HD21 ASN A 25 4.849 2.817 -11.813 1.00 1.57 H new ATOM 0 HD22 ASN A 25 3.996 4.272 -11.290 1.00 1.57 H new ATOM 401 N VAL A 26 2.643 2.032 -6.573 1.00 0.45 N ATOM 402 CA VAL A 26 2.455 0.844 -5.799 1.00 0.44 C ATOM 403 C VAL A 26 1.006 0.504 -5.722 1.00 0.40 C ATOM 404 O VAL A 26 0.603 -0.656 -5.792 1.00 0.44 O ATOM 405 CB VAL A 26 2.950 0.925 -4.386 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.674 -0.313 -3.514 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.424 1.365 -4.356 1.00 0.62 C ATOM 0 H VAL A 26 3.013 2.794 -6.004 1.00 0.45 H new ATOM 0 HA VAL A 26 3.043 0.088 -6.320 1.00 0.44 H new ATOM 0 HB VAL A 26 2.346 1.695 -3.906 1.00 0.50 H new ATOM 0 HG11 VAL A 26 3.073 -0.149 -2.513 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.599 -0.483 -3.453 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.154 -1.185 -3.958 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.767 1.419 -3.323 1.00 0.62 H new ATOM 0 HG22 VAL A 26 5.030 0.643 -4.903 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.520 2.346 -4.821 1.00 0.62 H new ATOM 417 N LYS A 27 0.107 1.497 -5.608 1.00 0.40 N ATOM 418 CA LYS A 27 -1.308 1.304 -5.684 1.00 0.41 C ATOM 419 C LYS A 27 -1.807 0.745 -6.972 1.00 0.38 C ATOM 420 O LYS A 27 -2.759 -0.033 -7.008 1.00 0.42 O ATOM 421 CB LYS A 27 -2.151 2.583 -5.551 1.00 0.51 C ATOM 422 CG LYS A 27 -2.238 2.957 -4.071 1.00 0.76 C ATOM 423 CD LYS A 27 -3.001 4.282 -4.034 1.00 0.82 C ATOM 424 CE LYS A 27 -3.143 4.938 -2.659 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.058 6.093 -2.798 1.00 1.11 N ATOM 0 H LYS A 27 0.375 2.470 -5.457 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.431 0.619 -4.845 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.699 3.395 -6.121 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.149 2.423 -5.960 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.758 2.187 -3.501 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.246 3.062 -3.633 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.500 4.985 -4.700 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.999 4.115 -4.439 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.536 4.225 -1.935 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.171 5.264 -2.290 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.990 6.693 -1.951 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.793 6.647 -3.637 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -5.035 5.751 -2.903 1.00 1.11 H new ATOM 439 N ALA A 28 -1.103 1.035 -8.081 1.00 0.39 N ATOM 440 CA ALA A 28 -1.359 0.498 -9.381 1.00 0.39 C ATOM 441 C ALA A 28 -0.964 -0.936 -9.485 1.00 0.36 C ATOM 442 O ALA A 28 -1.617 -1.750 -10.136 1.00 0.42 O ATOM 443 CB ALA A 28 -0.617 1.365 -10.412 1.00 0.51 C ATOM 0 H ALA A 28 -0.312 1.679 -8.069 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.431 0.524 -9.577 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.798 0.974 -11.413 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.979 2.391 -10.352 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.452 1.345 -10.202 1.00 0.51 H new ATOM 449 N LYS A 29 0.087 -1.399 -8.786 1.00 0.39 N ATOM 450 CA LYS A 29 0.557 -2.736 -8.597 1.00 0.43 C ATOM 451 C LYS A 29 -0.408 -3.587 -7.846 1.00 0.44 C ATOM 452 O LYS A 29 -0.520 -4.789 -8.079 1.00 0.54 O ATOM 453 CB LYS A 29 2.022 -2.743 -8.124 1.00 0.54 C ATOM 454 CG LYS A 29 2.901 -3.935 -8.508 1.00 0.65 C ATOM 455 CD LYS A 29 4.354 -3.717 -8.080 1.00 1.08 C ATOM 456 CE LYS A 29 5.376 -3.421 -9.180 1.00 1.24 C ATOM 457 NZ LYS A 29 5.112 -2.113 -9.820 1.00 1.44 N ATOM 0 H LYS A 29 0.686 -0.741 -8.287 1.00 0.39 H new ATOM 0 HA LYS A 29 0.592 -3.246 -9.560 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.499 -1.841 -8.506 1.00 0.54 H new ATOM 0 HB3 LYS A 29 2.021 -2.667 -7.037 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.514 -4.840 -8.040 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.857 -4.089 -9.586 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.375 -2.891 -7.369 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.684 -4.607 -7.544 1.00 1.08 H new ATOM 0 HE2 LYS A 29 6.381 -3.425 -8.757 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.343 -4.210 -9.932 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 5.821 -1.940 -10.561 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 4.162 -2.119 -10.244 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.167 -1.359 -9.105 1.00 1.44 H new ATOM 471 N ILE A 30 -1.181 -3.031 -6.897 1.00 0.41 N ATOM 472 CA ILE A 30 -2.319 -3.608 -6.250 1.00 0.44 C ATOM 473 C ILE A 30 -3.441 -3.680 -7.228 1.00 0.45 C ATOM 474 O ILE A 30 -4.112 -4.709 -7.285 1.00 0.56 O ATOM 475 CB ILE A 30 -2.653 -2.921 -4.959 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.432 -2.770 -4.036 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.718 -3.755 -4.225 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.704 -2.222 -2.636 1.00 1.32 C ATOM 0 H ILE A 30 -0.990 -2.090 -6.552 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.093 -4.628 -5.939 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.013 -1.921 -5.199 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -0.957 -3.746 -3.935 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.712 -2.114 -4.526 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -3.974 -3.270 -3.283 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.610 -3.834 -4.846 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.325 -4.752 -4.025 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.768 -2.161 -2.081 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.145 -1.228 -2.714 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.394 -2.885 -2.113 1.00 1.32 H new ATOM 490 N GLN A 31 -3.647 -2.642 -8.059 1.00 0.41 N ATOM 491 CA GLN A 31 -4.560 -2.716 -9.156 1.00 0.48 C ATOM 492 C GLN A 31 -4.325 -3.784 -10.169 1.00 0.52 C ATOM 493 O GLN A 31 -5.155 -4.533 -10.679 1.00 0.66 O ATOM 494 CB GLN A 31 -4.885 -1.305 -9.674 1.00 0.52 C ATOM 495 CG GLN A 31 -5.949 -1.311 -10.773 1.00 0.70 C ATOM 496 CD GLN A 31 -6.106 0.006 -11.519 1.00 0.97 C ATOM 497 OE1 GLN A 31 -7.140 0.653 -11.359 1.00 1.70 O ATOM 498 NE2 GLN A 31 -5.123 0.434 -12.356 1.00 1.43 N ATOM 0 H GLN A 31 -3.175 -1.742 -7.968 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.492 -3.119 -8.760 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.229 -0.688 -8.844 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.975 -0.844 -10.058 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.703 -2.092 -11.492 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.908 -1.577 -10.329 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.275 -0.120 -12.472 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -5.234 1.309 -12.868 1.00 1.43 H new ATOM 507 N ASP A 32 -3.047 -3.911 -10.570 1.00 0.50 N ATOM 508 CA ASP A 32 -2.499 -4.954 -11.381 1.00 0.60 C ATOM 509 C ASP A 32 -2.766 -6.346 -10.923 1.00 0.65 C ATOM 510 O ASP A 32 -3.464 -7.138 -11.552 1.00 0.81 O ATOM 511 CB ASP A 32 -0.996 -4.631 -11.444 1.00 0.67 C ATOM 512 CG ASP A 32 -0.342 -5.310 -12.639 1.00 0.91 C ATOM 513 OD1 ASP A 32 -0.772 -5.044 -13.794 1.00 1.55 O ATOM 514 OD2 ASP A 32 0.661 -6.059 -12.497 1.00 1.51 O ATOM 0 H ASP A 32 -2.340 -3.226 -10.304 1.00 0.50 H new ATOM 0 HA ASP A 32 -2.984 -4.959 -12.357 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -0.855 -3.552 -11.512 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.511 -4.959 -10.525 1.00 0.67 H new ATOM 519 N LYS A 33 -2.372 -6.672 -9.679 1.00 0.62 N ATOM 520 CA LYS A 33 -2.561 -8.005 -9.196 1.00 0.73 C ATOM 521 C LYS A 33 -3.962 -8.279 -8.772 1.00 0.69 C ATOM 522 O LYS A 33 -4.544 -9.269 -9.213 1.00 0.83 O ATOM 523 CB LYS A 33 -1.524 -8.225 -8.081 1.00 0.85 C ATOM 524 CG LYS A 33 -1.633 -9.537 -7.302 1.00 1.31 C ATOM 525 CD LYS A 33 -1.229 -10.790 -8.082 1.00 1.71 C ATOM 526 CE LYS A 33 0.247 -11.033 -8.403 1.00 2.26 C ATOM 527 NZ LYS A 33 0.439 -12.185 -9.313 1.00 2.62 N ATOM 0 H LYS A 33 -1.932 -6.029 -9.020 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.400 -8.726 -9.997 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.529 -8.172 -8.524 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -1.602 -7.400 -7.373 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -1.009 -9.466 -6.411 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -2.662 -9.655 -6.962 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -1.588 -11.653 -7.522 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.771 -10.775 -9.028 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.670 -10.138 -8.859 1.00 2.26 H new ATOM 0 HE3 LYS A 33 0.794 -11.209 -7.477 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 1.454 -12.312 -9.503 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 0.059 -13.045 -8.869 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 -0.061 -12.008 -10.208 1.00 2.62 H new ATOM 541 N GLU A 34 -4.632 -7.479 -7.923 1.00 0.63 N ATOM 542 CA GLU A 34 -5.901 -7.776 -7.336 1.00 0.67 C ATOM 543 C GLU A 34 -7.001 -7.193 -8.155 1.00 0.69 C ATOM 544 O GLU A 34 -8.012 -7.790 -8.523 1.00 0.95 O ATOM 545 CB GLU A 34 -6.104 -7.165 -5.939 1.00 0.73 C ATOM 546 CG GLU A 34 -5.388 -7.940 -4.832 1.00 0.83 C ATOM 547 CD GLU A 34 -5.917 -9.367 -4.815 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.087 -9.611 -4.415 1.00 1.37 O ATOM 549 OE2 GLU A 34 -5.122 -10.298 -5.112 1.00 1.48 O ATOM 0 H GLU A 34 -4.266 -6.573 -7.630 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.920 -8.864 -7.279 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.745 -6.136 -5.944 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.171 -7.129 -5.717 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.312 -7.938 -5.005 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.557 -7.463 -3.867 1.00 0.83 H new ATOM 556 N GLY A 35 -7.063 -5.859 -8.311 1.00 0.63 N ATOM 557 CA GLY A 35 -8.088 -5.210 -9.070 1.00 0.68 C ATOM 558 C GLY A 35 -8.977 -4.312 -8.281 1.00 0.76 C ATOM 559 O GLY A 35 -10.195 -4.422 -8.411 1.00 1.12 O ATOM 0 H GLY A 35 -6.386 -5.216 -7.901 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.619 -4.628 -9.864 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.700 -5.972 -9.552 1.00 0.68 H new ATOM 563 N ILE A 36 -8.367 -3.365 -7.545 1.00 0.70 N ATOM 564 CA ILE A 36 -9.024 -2.440 -6.674 1.00 0.76 C ATOM 565 C ILE A 36 -8.543 -1.158 -7.262 1.00 0.71 C ATOM 566 O ILE A 36 -7.331 -1.086 -7.457 1.00 0.73 O ATOM 567 CB ILE A 36 -8.566 -2.580 -5.252 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.735 -4.048 -4.827 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.425 -1.615 -4.418 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.236 -4.341 -3.412 1.00 1.16 C ATOM 0 H ILE A 36 -7.355 -3.238 -7.559 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.106 -2.560 -6.618 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.515 -2.328 -5.113 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.789 -4.317 -4.894 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.199 -4.685 -5.531 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.130 -1.678 -3.370 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.278 -0.596 -4.775 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.476 -1.886 -4.516 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.388 -5.396 -3.184 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.174 -4.105 -3.344 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.789 -3.732 -2.698 1.00 1.16 H new ATOM 582 N PRO A 37 -9.387 -0.226 -7.591 1.00 0.75 N ATOM 583 CA PRO A 37 -8.986 1.021 -8.173 1.00 0.79 C ATOM 584 C PRO A 37 -8.186 1.848 -7.226 1.00 0.75 C ATOM 585 O PRO A 37 -8.623 1.928 -6.079 1.00 0.75 O ATOM 586 CB PRO A 37 -10.262 1.759 -8.570 1.00 0.95 C ATOM 587 CG PRO A 37 -11.331 1.204 -7.615 1.00 1.02 C ATOM 588 CD PRO A 37 -10.833 -0.238 -7.427 1.00 0.85 C ATOM 0 HA PRO A 37 -8.347 0.835 -9.036 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.149 2.837 -8.458 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.523 1.572 -9.612 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -11.369 1.753 -6.674 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -12.331 1.242 -8.047 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.104 -0.611 -6.439 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.296 -0.902 -8.157 1.00 0.85 H new ATOM 596 N PRO A 38 -7.089 2.495 -7.489 1.00 0.81 N ATOM 597 CA PRO A 38 -6.290 3.307 -6.618 1.00 0.85 C ATOM 598 C PRO A 38 -6.894 4.332 -5.721 1.00 0.89 C ATOM 599 O PRO A 38 -6.287 4.741 -4.733 1.00 0.99 O ATOM 600 CB PRO A 38 -5.213 3.915 -7.515 1.00 1.01 C ATOM 601 CG PRO A 38 -4.955 2.673 -8.383 1.00 1.25 C ATOM 602 CD PRO A 38 -6.383 2.226 -8.733 1.00 0.98 C ATOM 0 HA PRO A 38 -5.951 2.624 -5.839 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.567 4.772 -8.088 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.332 4.243 -6.964 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.372 2.911 -9.273 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.408 1.902 -7.840 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.796 2.791 -9.569 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.426 1.172 -9.009 1.00 0.98 H new ATOM 610 N ASP A 39 -8.116 4.782 -6.058 1.00 0.96 N ATOM 611 CA ASP A 39 -8.933 5.717 -5.350 1.00 1.11 C ATOM 612 C ASP A 39 -9.496 5.087 -4.122 1.00 1.00 C ATOM 613 O ASP A 39 -9.218 5.610 -3.043 1.00 1.14 O ATOM 614 CB ASP A 39 -10.036 6.207 -6.305 1.00 1.39 C ATOM 615 CG ASP A 39 -10.640 7.499 -5.776 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.889 8.503 -5.649 1.00 2.25 O ATOM 617 OD2 ASP A 39 -11.870 7.589 -5.516 1.00 2.23 O ATOM 0 H ASP A 39 -8.574 4.458 -6.910 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.343 6.573 -5.021 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -9.622 6.369 -7.300 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.810 5.446 -6.402 1.00 1.39 H new ATOM 622 N GLN A 40 -10.124 3.899 -4.161 1.00 0.87 N ATOM 623 CA GLN A 40 -10.807 3.316 -3.048 1.00 0.84 C ATOM 624 C GLN A 40 -9.794 2.733 -2.124 1.00 0.67 C ATOM 625 O GLN A 40 -10.009 2.242 -1.017 1.00 0.80 O ATOM 626 CB GLN A 40 -11.652 2.156 -3.601 1.00 0.95 C ATOM 627 CG GLN A 40 -12.813 2.767 -4.387 1.00 1.32 C ATOM 628 CD GLN A 40 -13.750 1.666 -4.858 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.876 0.566 -4.321 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.357 1.994 -6.030 1.00 2.02 N ATOM 0 H GLN A 40 -10.158 3.321 -5.001 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.417 4.056 -2.529 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -11.049 1.515 -4.244 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -12.025 1.532 -2.789 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.355 3.476 -3.761 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.432 3.324 -5.243 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.220 2.921 -6.434 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.950 1.313 -6.505 1.00 2.02 H new ATOM 639 N GLN A 41 -8.524 2.728 -2.567 1.00 0.56 N ATOM 640 CA GLN A 41 -7.453 2.175 -1.797 1.00 0.51 C ATOM 641 C GLN A 41 -6.774 3.174 -0.923 1.00 0.49 C ATOM 642 O GLN A 41 -6.237 4.174 -1.395 1.00 0.65 O ATOM 643 CB GLN A 41 -6.338 1.606 -2.690 1.00 0.67 C ATOM 644 CG GLN A 41 -6.636 0.435 -3.627 1.00 0.69 C ATOM 645 CD GLN A 41 -5.334 -0.006 -4.282 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.245 -0.054 -3.713 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.297 -0.250 -5.619 1.00 0.61 N ATOM 0 H GLN A 41 -8.237 3.111 -3.468 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.938 1.404 -1.198 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.963 2.425 -3.303 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.522 1.299 -2.035 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -7.079 -0.391 -3.071 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.360 0.732 -4.386 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.158 -0.229 -6.165 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.408 -0.454 -6.076 1.00 0.61 H new ATOM 656 N ARG A 42 -6.701 2.924 0.397 1.00 0.47 N ATOM 657 CA ARG A 42 -5.881 3.693 1.281 1.00 0.55 C ATOM 658 C ARG A 42 -4.941 2.717 1.901 1.00 0.46 C ATOM 659 O ARG A 42 -5.202 1.534 2.111 1.00 0.52 O ATOM 660 CB ARG A 42 -6.623 4.455 2.392 1.00 0.73 C ATOM 661 CG ARG A 42 -7.254 5.743 1.858 1.00 1.04 C ATOM 662 CD ARG A 42 -8.102 6.422 2.935 1.00 1.28 C ATOM 663 NE ARG A 42 -8.534 7.755 2.429 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.434 8.625 2.971 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.075 8.354 4.146 1.00 2.34 N ATOM 666 NH2 ARG A 42 -9.583 9.845 2.375 1.00 2.78 N ATOM 0 H ARG A 42 -7.220 2.176 0.858 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.403 4.478 0.695 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.398 3.818 2.818 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -5.929 4.695 3.198 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.472 6.424 1.522 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -7.874 5.517 0.990 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.971 5.809 3.175 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.527 6.534 3.854 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.097 8.058 1.559 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.885 7.483 4.641 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.743 9.023 4.528 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -9.030 10.081 1.551 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -10.247 10.520 2.754 1.00 2.78 H new ATOM 680 N LEU A 43 -3.730 3.223 2.196 1.00 0.46 N ATOM 681 CA LEU A 43 -2.779 2.360 2.822 1.00 0.42 C ATOM 682 C LEU A 43 -2.299 3.057 4.049 1.00 0.43 C ATOM 683 O LEU A 43 -2.018 4.253 3.999 1.00 0.55 O ATOM 684 CB LEU A 43 -1.609 2.283 1.828 1.00 0.55 C ATOM 685 CG LEU A 43 -1.884 1.287 0.689 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.785 1.366 -0.382 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.983 -0.180 1.143 1.00 1.12 C ATOM 0 H LEU A 43 -3.420 4.177 2.013 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.180 1.378 3.073 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.425 3.272 1.408 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.703 1.987 2.357 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.855 1.584 0.293 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -1.000 0.653 -1.178 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.753 2.374 -0.797 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.179 1.128 0.068 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.178 -0.816 0.279 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.045 -0.480 1.610 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.796 -0.284 1.862 1.00 1.12 H new ATOM 699 N ILE A 44 -2.276 2.246 5.122 1.00 0.42 N ATOM 700 CA ILE A 44 -1.676 2.687 6.343 1.00 0.46 C ATOM 701 C ILE A 44 -0.378 1.970 6.491 1.00 0.42 C ATOM 702 O ILE A 44 -0.216 0.852 6.005 1.00 0.53 O ATOM 703 CB ILE A 44 -2.644 2.427 7.459 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.850 3.344 7.188 1.00 1.05 C ATOM 705 CG2 ILE A 44 -1.988 2.674 8.828 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.755 3.543 8.403 1.00 1.27 C ATOM 0 H ILE A 44 -2.664 1.303 5.146 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.461 3.755 6.355 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.967 1.386 7.493 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.488 4.316 6.852 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.439 2.924 6.372 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.712 2.478 9.619 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.132 2.009 8.947 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.654 3.710 8.890 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.583 4.200 8.136 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.147 2.579 8.727 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.182 3.992 9.214 1.00 1.27 H new ATOM 718 N PHE A 45 0.640 2.595 7.111 1.00 0.42 N ATOM 719 CA PHE A 45 1.903 1.971 7.354 1.00 0.46 C ATOM 720 C PHE A 45 2.173 2.175 8.806 1.00 0.68 C ATOM 721 O PHE A 45 2.515 3.306 9.149 1.00 1.50 O ATOM 722 CB PHE A 45 2.886 2.764 6.476 1.00 0.56 C ATOM 723 CG PHE A 45 4.244 2.195 6.710 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.481 0.846 6.587 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.230 3.085 7.061 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.725 0.375 6.938 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.465 2.621 7.446 1.00 1.33 C ATOM 728 CZ PHE A 45 6.687 1.267 7.350 1.00 1.02 C ATOM 0 H PHE A 45 0.583 3.555 7.451 1.00 0.42 H new ATOM 0 HA PHE A 45 1.965 0.907 7.126 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.612 2.685 5.424 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.863 3.823 6.733 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.714 0.177 6.226 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.035 4.147 7.034 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.943 -0.682 6.891 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.230 3.292 7.809 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.663 0.886 7.611 1.00 1.02 H new ATOM 738 N ALA A 46 2.103 1.203 9.733 1.00 0.81 N ATOM 739 CA ALA A 46 2.369 1.194 11.138 1.00 0.96 C ATOM 740 C ALA A 46 1.371 1.968 11.930 1.00 0.97 C ATOM 741 O ALA A 46 0.916 1.504 12.973 1.00 1.21 O ATOM 742 CB ALA A 46 3.808 1.666 11.408 1.00 1.20 C ATOM 0 H ALA A 46 1.810 0.271 9.439 1.00 0.81 H new ATOM 0 HA ALA A 46 2.270 0.164 11.479 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.999 1.655 12.481 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.510 0.999 10.908 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.936 2.679 11.027 1.00 1.20 H new ATOM 748 N GLY A 47 0.939 3.158 11.476 1.00 0.99 N ATOM 749 CA GLY A 47 0.041 4.067 12.119 1.00 1.10 C ATOM 750 C GLY A 47 -0.306 5.169 11.179 1.00 1.03 C ATOM 751 O GLY A 47 -1.373 5.763 11.324 1.00 1.30 O ATOM 0 H GLY A 47 1.249 3.516 10.573 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -0.862 3.543 12.431 1.00 1.10 H new ATOM 0 HA3 GLY A 47 0.501 4.474 13.020 1.00 1.10 H new ATOM 755 N LYS A 48 0.551 5.486 10.192 1.00 0.98 N ATOM 756 CA LYS A 48 0.248 6.609 9.360 1.00 1.05 C ATOM 757 C LYS A 48 -0.253 6.229 8.009 1.00 0.84 C ATOM 758 O LYS A 48 0.183 5.257 7.394 1.00 0.81 O ATOM 759 CB LYS A 48 1.443 7.570 9.241 1.00 1.42 C ATOM 760 CG LYS A 48 2.142 7.992 10.536 1.00 1.61 C ATOM 761 CD LYS A 48 3.033 9.222 10.357 1.00 1.87 C ATOM 762 CE LYS A 48 4.229 8.870 9.469 1.00 2.22 C ATOM 763 NZ LYS A 48 5.162 7.926 10.123 1.00 2.55 N ATOM 0 H LYS A 48 1.416 4.991 9.975 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.568 7.128 9.863 1.00 1.05 H new ATOM 0 HB2 LYS A 48 2.186 7.104 8.594 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.100 8.472 8.734 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.390 8.202 11.297 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.746 7.163 10.904 1.00 1.61 H new ATOM 0 HD2 LYS A 48 2.461 10.034 9.908 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.380 9.575 11.328 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.870 8.434 8.537 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.765 9.783 9.208 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.064 7.915 9.605 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 5.330 8.227 11.104 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 4.749 6.972 10.120 1.00 2.55 H new ATOM 777 N GLN A 49 -1.140 7.097 7.490 1.00 0.84 N ATOM 778 CA GLN A 49 -1.636 7.030 6.150 1.00 0.80 C ATOM 779 C GLN A 49 -0.710 7.631 5.150 1.00 0.72 C ATOM 780 O GLN A 49 -0.123 8.660 5.477 1.00 0.83 O ATOM 781 CB GLN A 49 -3.083 7.549 6.209 1.00 1.03 C ATOM 782 CG GLN A 49 -3.893 6.787 5.159 1.00 1.67 C ATOM 783 CD GLN A 49 -5.313 7.327 5.255 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.136 7.073 6.134 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.599 8.239 4.289 1.00 2.48 N ATOM 0 H GLN A 49 -1.527 7.875 8.024 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.672 6.014 5.758 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.504 7.395 7.203 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.113 8.621 6.012 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.483 6.942 4.161 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.869 5.714 5.350 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.913 8.445 3.563 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.500 8.717 4.290 1.00 2.48 H new ATOM 794 N LEU A 50 -0.570 7.015 3.962 1.00 0.69 N ATOM 795 CA LEU A 50 0.334 7.508 2.970 1.00 0.66 C ATOM 796 C LEU A 50 -0.328 8.332 1.921 1.00 0.72 C ATOM 797 O LEU A 50 -1.411 8.041 1.415 1.00 0.90 O ATOM 798 CB LEU A 50 1.012 6.357 2.208 1.00 0.65 C ATOM 799 CG LEU A 50 1.532 5.257 3.149 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.426 4.326 2.314 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.384 5.635 4.373 1.00 0.74 C ATOM 0 H LEU A 50 -1.082 6.176 3.689 1.00 0.69 H new ATOM 0 HA LEU A 50 1.044 8.111 3.535 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.302 5.923 1.504 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.842 6.752 1.622 1.00 0.65 H new ATOM 0 HG LEU A 50 0.611 4.847 3.564 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.815 3.530 2.949 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.841 3.891 1.503 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.256 4.896 1.897 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.659 4.732 4.918 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.287 6.149 4.043 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.810 6.292 5.027 1.00 0.74 H new ATOM 813 N GLU A 51 0.358 9.375 1.419 1.00 0.70 N ATOM 814 CA GLU A 51 -0.032 10.153 0.284 1.00 0.76 C ATOM 815 C GLU A 51 0.729 9.665 -0.901 1.00 0.77 C ATOM 816 O GLU A 51 1.843 9.162 -0.757 1.00 1.23 O ATOM 817 CB GLU A 51 0.211 11.643 0.577 1.00 0.88 C ATOM 818 CG GLU A 51 -0.976 12.236 1.339 1.00 1.35 C ATOM 819 CD GLU A 51 -0.701 13.730 1.437 1.00 1.46 C ATOM 820 OE1 GLU A 51 -0.569 14.469 0.425 1.00 1.94 O ATOM 821 OE2 GLU A 51 -0.625 14.210 2.599 1.00 1.89 O ATOM 0 H GLU A 51 1.236 9.693 1.830 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.095 10.043 0.070 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.123 11.761 1.162 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.359 12.185 -0.357 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.912 12.044 0.815 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -1.068 11.789 2.329 1.00 1.35 H new ATOM 828 N ASP A 52 0.035 9.706 -2.052 1.00 0.66 N ATOM 829 CA ASP A 52 0.159 9.199 -3.385 1.00 0.65 C ATOM 830 C ASP A 52 1.329 9.726 -4.140 1.00 0.60 C ATOM 831 O ASP A 52 2.031 8.893 -4.711 1.00 0.62 O ATOM 832 CB ASP A 52 -1.117 9.457 -4.203 1.00 0.81 C ATOM 833 CG ASP A 52 -2.311 8.652 -3.711 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.797 8.903 -2.575 1.00 1.44 O ATOM 835 OD2 ASP A 52 -2.895 7.859 -4.497 1.00 1.56 O ATOM 0 H ASP A 52 -0.836 10.236 -2.021 1.00 0.66 H new ATOM 0 HA ASP A 52 0.319 8.129 -3.253 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.360 10.519 -4.162 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.927 9.213 -5.248 1.00 0.81 H new ATOM 840 N GLY A 53 1.687 11.022 -4.139 1.00 0.68 N ATOM 841 CA GLY A 53 2.888 11.627 -4.625 1.00 0.73 C ATOM 842 C GLY A 53 3.960 11.641 -3.590 1.00 0.72 C ATOM 843 O GLY A 53 4.913 12.390 -3.792 1.00 0.97 O ATOM 0 H GLY A 53 1.058 11.725 -3.751 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.238 11.085 -5.503 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.677 12.648 -4.944 1.00 0.73 H new ATOM 847 N ARG A 54 3.915 10.753 -2.581 1.00 0.64 N ATOM 848 CA ARG A 54 5.089 10.465 -1.816 1.00 0.63 C ATOM 849 C ARG A 54 5.709 9.208 -2.322 1.00 0.59 C ATOM 850 O ARG A 54 5.155 8.403 -3.070 1.00 0.62 O ATOM 851 CB ARG A 54 4.851 10.293 -0.306 1.00 0.69 C ATOM 852 CG ARG A 54 4.216 11.516 0.360 1.00 0.82 C ATOM 853 CD ARG A 54 5.043 12.799 0.264 1.00 1.18 C ATOM 854 NE ARG A 54 4.244 13.848 0.958 1.00 1.50 N ATOM 855 CZ ARG A 54 4.697 14.584 2.015 1.00 2.00 C ATOM 856 NH1 ARG A 54 5.767 14.091 2.703 1.00 2.48 N ATOM 857 NH2 ARG A 54 4.142 15.788 2.343 1.00 2.49 N ATOM 0 H ARG A 54 3.080 10.241 -2.297 1.00 0.64 H new ATOM 0 HA ARG A 54 5.734 11.335 -1.940 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.208 9.428 -0.145 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.802 10.078 0.181 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.241 11.694 -0.093 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.042 11.290 1.412 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.017 12.673 0.736 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.225 13.070 -0.776 1.00 1.18 H new ATOM 0 HE ARG A 54 3.298 14.028 0.622 1.00 1.50 H new ATOM 0 HH11 ARG A 54 6.193 13.208 2.420 1.00 2.48 H new ATOM 0 HH12 ARG A 54 6.141 14.605 3.500 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.368 16.160 1.793 1.00 2.49 H new ATOM 0 HH22 ARG A 54 4.502 16.316 3.138 1.00 2.49 H new ATOM 871 N THR A 55 6.945 8.926 -1.876 1.00 0.63 N ATOM 872 CA THR A 55 7.615 7.683 -2.100 1.00 0.61 C ATOM 873 C THR A 55 7.584 6.825 -0.882 1.00 0.59 C ATOM 874 O THR A 55 7.209 7.215 0.224 1.00 0.64 O ATOM 875 CB THR A 55 9.006 7.734 -2.661 1.00 0.68 C ATOM 876 OG1 THR A 55 9.971 8.260 -1.762 1.00 0.75 O ATOM 877 CG2 THR A 55 9.152 8.685 -3.863 1.00 0.76 C ATOM 0 H THR A 55 7.501 9.591 -1.337 1.00 0.63 H new ATOM 0 HA THR A 55 7.028 7.243 -2.906 1.00 0.61 H new ATOM 0 HB THR A 55 9.173 6.686 -2.910 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.602 9.048 -1.311 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.183 8.670 -4.215 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.490 8.361 -4.666 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.887 9.698 -3.560 1.00 0.76 H new ATOM 885 N LEU A 56 8.057 5.574 -1.016 1.00 0.58 N ATOM 886 CA LEU A 56 8.152 4.654 0.074 1.00 0.59 C ATOM 887 C LEU A 56 9.340 5.064 0.874 1.00 0.64 C ATOM 888 O LEU A 56 9.327 4.971 2.100 1.00 0.70 O ATOM 889 CB LEU A 56 8.523 3.319 -0.595 1.00 0.60 C ATOM 890 CG LEU A 56 7.449 2.609 -1.436 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.100 1.714 -2.505 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.412 1.763 -0.679 1.00 1.03 C ATOM 0 H LEU A 56 8.382 5.192 -1.904 1.00 0.58 H new ATOM 0 HA LEU A 56 7.251 4.607 0.686 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.386 3.496 -1.236 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.843 2.631 0.188 1.00 0.60 H new ATOM 0 HG LEU A 56 6.893 3.443 -1.865 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.323 1.221 -3.089 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.717 2.325 -3.164 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.722 0.962 -2.020 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.715 1.319 -1.390 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.920 0.972 -0.128 1.00 1.03 H new ATOM 0 HD23 LEU A 56 5.864 2.397 0.018 1.00 1.03 H new ATOM 904 N SER A 57 10.373 5.630 0.224 1.00 0.68 N ATOM 905 CA SER A 57 11.580 6.083 0.846 1.00 0.75 C ATOM 906 C SER A 57 11.309 7.202 1.790 1.00 0.76 C ATOM 907 O SER A 57 11.816 7.237 2.909 1.00 0.84 O ATOM 908 CB SER A 57 12.673 6.544 -0.132 1.00 0.84 C ATOM 909 OG SER A 57 13.959 6.556 0.470 1.00 1.19 O ATOM 0 H SER A 57 10.366 5.779 -0.785 1.00 0.68 H new ATOM 0 HA SER A 57 11.956 5.203 1.369 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.685 5.883 -0.999 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.435 7.543 -0.496 1.00 0.84 H new ATOM 0 HG SER A 57 14.624 6.853 -0.185 1.00 1.19 H new ATOM 915 N ASP A 58 10.439 8.158 1.416 1.00 0.75 N ATOM 916 CA ASP A 58 10.010 9.220 2.273 1.00 0.78 C ATOM 917 C ASP A 58 9.397 8.829 3.574 1.00 0.77 C ATOM 918 O ASP A 58 9.705 9.468 4.579 1.00 0.86 O ATOM 919 CB ASP A 58 9.051 10.211 1.591 1.00 0.83 C ATOM 920 CG ASP A 58 9.696 10.835 0.363 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.716 11.576 0.379 1.00 1.86 O ATOM 922 OD2 ASP A 58 9.064 10.590 -0.699 1.00 1.90 O ATOM 0 H ASP A 58 10.020 8.193 0.486 1.00 0.75 H new ATOM 0 HA ASP A 58 10.968 9.690 2.494 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.134 9.696 1.303 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.769 10.993 2.296 1.00 0.83 H new ATOM 927 N TYR A 59 8.549 7.785 3.581 1.00 0.72 N ATOM 928 CA TYR A 59 7.864 7.240 4.712 1.00 0.73 C ATOM 929 C TYR A 59 8.663 6.206 5.427 1.00 0.76 C ATOM 930 O TYR A 59 8.246 5.587 6.405 1.00 0.89 O ATOM 931 CB TYR A 59 6.558 6.649 4.153 1.00 0.73 C ATOM 932 CG TYR A 59 5.561 7.727 3.902 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.216 8.544 4.953 1.00 0.74 C ATOM 934 CD2 TYR A 59 4.879 7.756 2.709 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.101 9.334 4.807 1.00 0.77 C ATOM 936 CE2 TYR A 59 3.861 8.665 2.541 1.00 0.70 C ATOM 937 CZ TYR A 59 3.456 9.447 3.598 1.00 0.74 C ATOM 938 OH TYR A 59 2.400 10.368 3.431 1.00 0.86 O ATOM 0 H TYR A 59 8.325 7.281 2.723 1.00 0.72 H new ATOM 0 HA TYR A 59 7.680 8.012 5.459 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.762 6.112 3.227 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.149 5.925 4.858 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.801 8.564 5.861 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.139 7.073 1.914 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.723 9.878 5.660 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.379 8.765 1.579 1.00 0.70 H new ATOM 0 HH TYR A 59 2.768 11.265 3.287 1.00 0.86 H new ATOM 948 N ASN A 60 9.939 6.023 5.042 1.00 0.74 N ATOM 949 CA ASN A 60 10.879 5.091 5.583 1.00 0.79 C ATOM 950 C ASN A 60 10.453 3.664 5.557 1.00 0.75 C ATOM 951 O ASN A 60 10.757 2.884 6.459 1.00 0.86 O ATOM 952 CB ASN A 60 11.465 5.389 6.974 1.00 0.95 C ATOM 953 CG ASN A 60 12.229 6.705 6.985 1.00 1.25 C ATOM 954 OD1 ASN A 60 11.804 7.709 7.554 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.363 6.752 6.236 1.00 1.83 N ATOM 0 H ASN A 60 10.346 6.576 4.287 1.00 0.74 H new ATOM 0 HA ASN A 60 11.679 5.251 4.860 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.661 5.428 7.709 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.130 4.578 7.272 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.875 7.629 6.140 1.00 1.83 H new ATOM 0 HD22 ASN A 60 13.702 5.910 5.771 1.00 1.83 H new ATOM 962 N ILE A 61 9.821 3.318 4.421 1.00 0.67 N ATOM 963 CA ILE A 61 9.456 1.982 4.066 1.00 0.65 C ATOM 964 C ILE A 61 10.612 1.207 3.536 1.00 0.66 C ATOM 965 O ILE A 61 11.174 1.450 2.468 1.00 0.75 O ATOM 966 CB ILE A 61 8.297 1.885 3.118 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.018 2.407 3.795 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.155 0.421 2.668 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.885 2.735 2.823 1.00 0.82 C ATOM 0 H ILE A 61 9.552 4.004 3.716 1.00 0.67 H new ATOM 0 HA ILE A 61 9.127 1.538 5.005 1.00 0.65 H new ATOM 0 HB ILE A 61 8.468 2.504 2.237 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.666 1.660 4.507 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.262 3.302 4.367 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.316 0.332 1.978 1.00 0.72 H new ATOM 0 HG22 ILE A 61 9.071 0.103 2.169 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.977 -0.211 3.538 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.021 3.096 3.380 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.215 3.505 2.126 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.610 1.838 2.269 1.00 0.82 H new ATOM 981 N GLN A 62 11.096 0.249 4.346 1.00 0.67 N ATOM 982 CA GLN A 62 12.190 -0.600 3.988 1.00 0.70 C ATOM 983 C GLN A 62 11.752 -1.901 3.407 1.00 0.62 C ATOM 984 O GLN A 62 10.555 -2.081 3.189 1.00 0.64 O ATOM 985 CB GLN A 62 13.210 -0.660 5.136 1.00 0.85 C ATOM 986 CG GLN A 62 12.683 -1.326 6.408 1.00 1.27 C ATOM 987 CD GLN A 62 13.833 -1.413 7.401 1.00 1.57 C ATOM 988 OE1 GLN A 62 14.916 -0.840 7.287 1.00 2.08 O ATOM 989 NE2 GLN A 62 13.550 -2.143 8.512 1.00 2.16 N ATOM 0 H GLN A 62 10.717 0.059 5.274 1.00 0.67 H new ATOM 0 HA GLN A 62 12.734 -0.162 3.151 1.00 0.70 H new ATOM 0 HB2 GLN A 62 14.093 -1.201 4.795 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.530 0.354 5.376 1.00 0.85 H new ATOM 0 HG2 GLN A 62 11.859 -0.749 6.828 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.295 -2.320 6.186 1.00 1.27 H new ATOM 0 HE21 GLN A 62 12.649 -2.614 8.597 1.00 2.16 H new ATOM 0 HE22 GLN A 62 14.238 -2.220 9.261 1.00 2.16 H new ATOM 998 N LYS A 63 12.636 -2.866 3.098 1.00 0.64 N ATOM 999 CA LYS A 63 12.240 -4.188 2.722 1.00 0.62 C ATOM 1000 C LYS A 63 11.637 -4.998 3.818 1.00 0.59 C ATOM 1001 O LYS A 63 11.959 -4.678 4.961 1.00 0.66 O ATOM 1002 CB LYS A 63 13.393 -4.896 1.992 1.00 0.74 C ATOM 1003 CG LYS A 63 14.559 -5.408 2.840 1.00 0.89 C ATOM 1004 CD LYS A 63 15.623 -6.171 2.049 1.00 1.11 C ATOM 1005 CE LYS A 63 15.141 -7.520 1.510 1.00 1.47 C ATOM 1006 NZ LYS A 63 16.194 -8.063 0.624 1.00 2.12 N ATOM 0 H LYS A 63 13.646 -2.726 3.109 1.00 0.64 H new ATOM 0 HA LYS A 63 11.410 -4.082 2.024 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.976 -5.743 1.447 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.795 -4.206 1.250 1.00 0.74 H new ATOM 0 HG2 LYS A 63 15.031 -4.561 3.338 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.167 -6.059 3.621 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.954 -5.554 1.214 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.491 -6.334 2.688 1.00 1.11 H new ATOM 0 HE2 LYS A 63 14.942 -8.209 2.331 1.00 1.47 H new ATOM 0 HE3 LYS A 63 14.207 -7.399 0.961 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 15.889 -8.982 0.245 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 16.361 -7.402 -0.162 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 17.073 -8.187 1.165 1.00 2.12 H new ATOM 1020 N GLU A 64 10.667 -5.883 3.530 1.00 0.57 N ATOM 1021 CA GLU A 64 10.012 -6.778 4.434 1.00 0.58 C ATOM 1022 C GLU A 64 9.157 -5.971 5.350 1.00 0.56 C ATOM 1023 O GLU A 64 8.988 -6.042 6.566 1.00 0.70 O ATOM 1024 CB GLU A 64 10.982 -7.636 5.263 1.00 0.72 C ATOM 1025 CG GLU A 64 11.812 -8.578 4.389 1.00 0.96 C ATOM 1026 CD GLU A 64 12.641 -9.560 5.205 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.431 -9.094 6.069 1.00 1.71 O ATOM 1028 OE2 GLU A 64 12.494 -10.791 4.981 1.00 1.69 O ATOM 0 H GLU A 64 10.310 -5.980 2.579 1.00 0.57 H new ATOM 0 HA GLU A 64 9.423 -7.474 3.837 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.649 -6.984 5.827 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.417 -8.220 5.990 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.147 -9.133 3.727 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.475 -7.989 3.755 1.00 0.96 H new ATOM 1035 N SER A 65 8.454 -4.985 4.763 1.00 0.51 N ATOM 1036 CA SER A 65 7.526 -4.132 5.440 1.00 0.51 C ATOM 1037 C SER A 65 6.086 -4.383 5.153 1.00 0.43 C ATOM 1038 O SER A 65 5.663 -4.312 4.001 1.00 0.50 O ATOM 1039 CB SER A 65 7.628 -2.668 4.980 1.00 0.65 C ATOM 1040 OG SER A 65 8.941 -2.156 5.145 1.00 1.04 O ATOM 0 H SER A 65 8.537 -4.773 3.769 1.00 0.51 H new ATOM 0 HA SER A 65 7.796 -4.333 6.477 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.338 -2.595 3.932 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.926 -2.058 5.548 1.00 0.65 H new ATOM 0 HG SER A 65 9.307 -1.906 4.271 1.00 1.04 H new ATOM 1046 N THR A 66 5.332 -4.506 6.259 1.00 0.45 N ATOM 1047 CA THR A 66 3.919 -4.697 6.144 1.00 0.45 C ATOM 1048 C THR A 66 3.188 -3.400 6.084 1.00 0.43 C ATOM 1049 O THR A 66 3.460 -2.483 6.856 1.00 0.58 O ATOM 1050 CB THR A 66 3.323 -5.513 7.251 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.021 -6.740 7.415 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.904 -5.943 6.842 1.00 0.78 C ATOM 0 H THR A 66 5.690 -4.474 7.214 1.00 0.45 H new ATOM 0 HA THR A 66 3.800 -5.248 5.211 1.00 0.45 H new ATOM 0 HB THR A 66 3.357 -4.905 8.155 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.614 -7.253 8.144 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.460 -6.538 7.640 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.292 -5.058 6.665 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.953 -6.538 5.930 1.00 0.78 H new ATOM 1060 N LEU A 67 2.342 -3.168 5.064 1.00 0.38 N ATOM 1061 CA LEU A 67 1.454 -2.063 4.873 1.00 0.38 C ATOM 1062 C LEU A 67 0.055 -2.565 4.975 1.00 0.37 C ATOM 1063 O LEU A 67 -0.172 -3.727 4.641 1.00 0.50 O ATOM 1064 CB LEU A 67 1.634 -1.478 3.462 1.00 0.46 C ATOM 1065 CG LEU A 67 2.818 -0.507 3.310 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.214 -1.149 3.240 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.545 0.276 2.016 1.00 1.31 C ATOM 0 H LEU A 67 2.276 -3.829 4.290 1.00 0.38 H new ATOM 0 HA LEU A 67 1.665 -1.300 5.622 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.764 -2.300 2.758 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.718 -0.958 3.180 1.00 0.46 H new ATOM 0 HG LEU A 67 2.863 0.107 4.209 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.968 -0.369 3.133 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.402 -1.713 4.154 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.263 -1.821 2.383 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.352 0.989 1.845 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.489 -0.417 1.176 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.600 0.812 2.108 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.873 -1.692 5.404 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.244 -2.001 5.667 1.00 0.37 C ATOM 1081 C HIS A 68 -3.242 -1.427 4.720 1.00 0.35 C ATOM 1082 O HIS A 68 -3.456 -0.216 4.688 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.569 -1.561 7.104 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.968 -2.309 8.257 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.636 -2.644 8.395 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.594 -2.640 9.418 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.545 -3.193 9.636 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.669 -3.120 10.323 1.00 1.51 N ATOM 0 H HIS A 68 -0.652 -0.711 5.578 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.339 -3.078 5.527 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.272 -0.517 7.201 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.652 -1.597 7.220 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -3.653 -2.542 9.604 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.358 -3.644 10.021 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -1.820 -3.363 11.302 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.966 -2.222 3.912 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.931 -1.803 2.944 1.00 0.38 C ATOM 1098 C LEU A 69 -6.272 -1.522 3.529 1.00 0.41 C ATOM 1099 O LEU A 69 -6.953 -2.430 4.005 1.00 0.56 O ATOM 1100 CB LEU A 69 -5.101 -2.783 1.770 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.911 -2.259 0.573 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.098 -1.259 -0.267 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -6.433 -3.357 -0.370 1.00 1.14 C ATOM 0 H LEU A 69 -3.868 -3.237 3.939 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.510 -0.874 2.559 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -4.111 -3.072 1.416 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -5.583 -3.687 2.143 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.772 -1.772 1.031 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.703 -0.910 -1.104 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -4.813 -0.409 0.354 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.201 -1.748 -0.647 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.993 -2.900 -1.186 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -5.591 -3.918 -0.777 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -7.085 -4.032 0.184 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.654 -0.234 3.489 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.908 0.241 3.986 1.00 0.56 C ATOM 1117 C VAL A 70 -8.833 0.661 2.897 1.00 0.55 C ATOM 1118 O VAL A 70 -8.625 1.584 2.110 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.776 1.324 5.017 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.066 1.384 5.851 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -6.560 1.274 5.958 1.00 0.97 C ATOM 0 H VAL A 70 -6.069 0.504 3.097 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.349 -0.620 4.489 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.604 2.225 4.428 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.977 2.169 6.602 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.912 1.600 5.198 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.225 0.425 6.345 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -6.598 2.118 6.647 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.576 0.342 6.524 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -5.643 1.326 5.371 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.931 -0.098 2.734 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.869 0.109 1.674 1.00 0.84 C ATOM 1133 C LEU A 71 -11.854 1.128 2.135 1.00 0.85 C ATOM 1134 O LEU A 71 -12.368 0.978 3.243 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.641 -1.133 1.198 1.00 1.26 C ATOM 1136 CG LEU A 71 -12.462 -0.968 -0.092 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.648 -0.863 -1.393 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -13.416 -2.168 -0.218 1.00 2.78 C ATOM 0 H LEU A 71 -10.173 -0.873 3.352 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.279 0.421 0.812 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -10.928 -1.944 1.049 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.315 -1.444 1.996 1.00 1.26 H new ATOM 0 HG LEU A 71 -12.978 -0.013 0.012 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -12.326 -0.750 -2.239 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -10.987 0.002 -1.340 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.053 -1.767 -1.524 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -14.007 -2.069 -1.128 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -12.837 -3.090 -0.261 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -14.081 -2.197 0.645 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.921 2.204 1.331 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.770 3.326 1.577 1.00 1.10 C ATOM 1152 C ARG A 72 -13.620 3.707 0.413 1.00 1.35 C ATOM 1153 O ARG A 72 -13.346 3.337 -0.727 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.891 4.528 1.961 1.00 1.34 C ATOM 1155 CG ARG A 72 -10.986 5.038 0.838 1.00 1.65 C ATOM 1156 CD ARG A 72 -11.665 5.935 -0.199 1.00 1.99 C ATOM 1157 NE ARG A 72 -10.622 6.712 -0.923 1.00 2.54 N ATOM 1158 CZ ARG A 72 -10.629 8.071 -1.058 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -11.381 8.896 -0.272 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -9.977 8.649 -2.109 1.00 3.75 N ATOM 0 H ARG A 72 -11.365 2.295 0.481 1.00 0.92 H new ATOM 0 HA ARG A 72 -13.450 3.039 2.379 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -12.536 5.343 2.289 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -11.270 4.250 2.813 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -10.159 5.590 1.284 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -10.555 4.179 0.323 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -12.240 5.331 -0.901 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -12.367 6.611 0.289 1.00 1.99 H new ATOM 0 HE ARG A 72 -9.851 6.195 -1.346 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -11.975 8.503 0.458 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -11.349 9.905 -0.415 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -9.488 8.066 -2.789 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -9.979 9.664 -2.215 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.683 4.483 0.688 1.00 1.54 N ATOM 1175 CA LEU A 73 -15.491 5.105 -0.316 1.00 1.93 C ATOM 1176 C LEU A 73 -15.391 6.563 -0.029 1.00 2.13 C ATOM 1177 O LEU A 73 -14.883 6.924 1.032 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.977 4.710 -0.269 1.00 2.23 C ATOM 1179 CG LEU A 73 -17.244 3.328 -0.887 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -18.546 2.860 -0.214 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -17.316 3.342 -2.424 1.00 3.14 C ATOM 0 H LEU A 73 -14.991 4.685 1.639 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.135 4.799 -1.300 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.316 4.712 0.767 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.565 5.460 -0.798 1.00 2.23 H new ATOM 0 HG LEU A 73 -16.421 2.637 -0.705 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -18.819 1.876 -0.594 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -18.398 2.804 0.865 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -19.345 3.568 -0.435 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -17.507 2.333 -2.789 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -18.122 4.002 -2.744 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -16.370 3.701 -2.829 1.00 3.14 H new ATOM 1193 N ARG A 74 -15.831 7.431 -0.956 1.00 2.32 N ATOM 1194 CA ARG A 74 -16.061 8.839 -0.850 1.00 2.55 C ATOM 1195 C ARG A 74 -17.239 9.234 -0.028 1.00 2.58 C ATOM 1196 O ARG A 74 -18.272 8.570 0.044 1.00 3.08 O ATOM 1197 CB ARG A 74 -16.215 9.422 -2.264 1.00 3.29 C ATOM 1198 CG ARG A 74 -14.789 9.615 -2.786 1.00 4.01 C ATOM 1199 CD ARG A 74 -14.636 9.985 -4.262 1.00 4.67 C ATOM 1200 NE ARG A 74 -13.221 9.911 -4.724 1.00 5.36 N ATOM 1201 CZ ARG A 74 -12.362 10.961 -4.572 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -12.776 12.213 -4.218 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -11.022 10.794 -4.770 1.00 6.80 N ATOM 0 H ARG A 74 -16.052 7.101 -1.896 1.00 2.32 H new ATOM 0 HA ARG A 74 -15.195 9.242 -0.325 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -16.780 8.747 -2.907 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -16.756 10.368 -2.241 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -14.312 10.393 -2.190 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -14.235 8.693 -2.608 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -15.248 9.316 -4.867 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -15.015 10.995 -4.422 1.00 4.67 H new ATOM 0 HE ARG A 74 -12.886 9.054 -5.165 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -13.766 12.396 -4.055 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -12.095 12.966 -4.117 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -10.656 9.879 -5.034 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -10.387 11.584 -4.654 1.00 6.80 H new ATOM 1217 N GLY A 75 -17.032 10.335 0.715 1.00 2.73 N ATOM 1218 CA GLY A 75 -17.848 10.861 1.764 1.00 3.22 C ATOM 1219 C GLY A 75 -16.977 11.372 2.858 1.00 3.16 C ATOM 1220 O GLY A 75 -16.858 12.593 2.953 1.00 3.57 O ATOM 0 H GLY A 75 -16.207 10.915 0.563 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -18.479 11.663 1.382 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -18.513 10.087 2.145 1.00 3.22 H new ATOM 1224 N GLY A 76 -16.317 10.477 3.614 1.00 3.14 N ATOM 1225 CA GLY A 76 -15.521 11.047 4.656 1.00 3.37 C ATOM 1226 C GLY A 76 -14.619 9.907 5.109 1.00 3.48 C ATOM 1227 O GLY A 76 -13.573 9.754 4.424 1.00 3.87 O ATOM 1228 OXT GLY A 76 -14.868 9.209 6.128 1.00 3.70 O ATOM 0 H GLY A 76 -16.325 9.461 3.524 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -14.939 11.894 4.293 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -16.141 11.413 5.475 1.00 3.37 H new TER 1232 GLY A 76