USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 586 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 6 LYS NZ :NH3+ 150:sc= 1.25 (180deg=0) USER MOD Set 1.2: A 12 THR OG1 : rot 153:sc= 1.02 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= -0.155 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 162:sc= 1.32 (180deg=1.19) USER MOD Single : A 2 GLN : amide:sc= -0.0151 X(o=-0.015,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= 0.417 (180deg=0.268) USER MOD Single : A 14 THR OG1 : rot -57:sc= 0.18 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00118 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0965 USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 27 LYS NZ :NH3+ -151:sc= 1.21 (180deg=1.19) USER MOD Single : A 29 LYS NZ :NH3+ 153:sc= 0.52 (180deg=0.186) USER MOD Single : A 31 GLN : amide:sc= -0.218 K(o=-0.22,f=-1.1) 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=-1.3!) USER MOD Single : A 41 GLN : amide:sc= 1.22 K(o=1.2,f=-5.5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0139 X(o=-0.014,f=-0.025) USER MOD Single : A 55 THR OG1 : rot -57:sc= 1.22 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 15:sc= 0.47 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 107:sc= 0.765 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) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.197 -4.125 -3.940 1.00 0.78 N ATOM 2 CA MET A 1 13.028 -4.639 -2.563 1.00 0.70 C ATOM 3 C MET A 1 11.666 -5.233 -2.450 1.00 0.62 C ATOM 4 O MET A 1 10.745 -4.768 -3.119 1.00 0.68 O ATOM 5 CB MET A 1 13.378 -3.626 -1.459 1.00 0.75 C ATOM 6 CG MET A 1 12.316 -2.530 -1.356 1.00 0.79 C ATOM 7 SD MET A 1 12.692 -1.376 -0.002 1.00 1.10 S ATOM 8 CE MET A 1 11.144 -0.436 -0.134 1.00 0.84 C ATOM 0 H1 MET A 1 13.989 -3.451 -3.964 1.00 0.78 H new ATOM 0 H2 MET A 1 13.396 -4.917 -4.584 1.00 0.78 H new ATOM 0 H3 MET A 1 12.325 -3.645 -4.241 1.00 0.78 H new ATOM 0 HA MET A 1 13.766 -5.422 -2.386 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.465 -4.142 -0.503 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.349 -3.177 -1.669 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.260 -1.984 -2.298 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.338 -2.982 -1.191 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.134 0.355 0.616 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.070 0.005 -1.128 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.298 -1.103 0.031 1.00 0.84 H new ATOM 20 N GLN A 2 11.450 -6.209 -1.550 1.00 0.59 N ATOM 21 CA GLN A 2 10.155 -6.798 -1.411 1.00 0.56 C ATOM 22 C GLN A 2 9.411 -6.252 -0.242 1.00 0.50 C ATOM 23 O GLN A 2 10.047 -6.180 0.809 1.00 0.60 O ATOM 24 CB GLN A 2 10.319 -8.311 -1.187 1.00 0.71 C ATOM 25 CG GLN A 2 9.110 -9.176 -1.551 1.00 1.15 C ATOM 26 CD GLN A 2 9.399 -10.634 -1.221 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.450 -11.495 -2.097 1.00 1.87 O ATOM 28 NE2 GLN A 2 9.647 -10.978 0.072 1.00 1.72 N ATOM 0 H GLN A 2 12.163 -6.587 -0.926 1.00 0.59 H new ATOM 0 HA GLN A 2 9.596 -6.575 -2.319 1.00 0.56 H new ATOM 0 HB2 GLN A 2 11.175 -8.654 -1.768 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.559 -8.479 -0.137 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.231 -8.837 -1.003 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.884 -9.072 -2.612 1.00 1.15 H new ATOM 0 HE21 GLN A 2 9.607 -10.270 0.805 1.00 1.72 H new ATOM 0 HE22 GLN A 2 9.873 -11.944 0.308 1.00 1.72 H new ATOM 37 N ILE A 3 8.148 -5.814 -0.391 1.00 0.44 N ATOM 38 CA ILE A 3 7.359 -5.450 0.745 1.00 0.42 C ATOM 39 C ILE A 3 6.056 -6.165 0.647 1.00 0.40 C ATOM 40 O ILE A 3 5.741 -6.812 -0.350 1.00 0.50 O ATOM 41 CB ILE A 3 7.022 -3.992 0.864 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.432 -3.438 -0.444 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.272 -3.244 1.356 1.00 0.61 C ATOM 44 CD1 ILE A 3 6.171 -1.935 -0.352 1.00 0.72 C ATOM 0 H ILE A 3 7.676 -5.712 -1.290 1.00 0.44 H new ATOM 0 HA ILE A 3 7.966 -5.713 1.611 1.00 0.42 H new ATOM 0 HB ILE A 3 6.232 -3.842 1.600 1.00 0.48 H new ATOM 0 HG12 ILE A 3 7.118 -3.639 -1.267 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.501 -3.956 -0.672 1.00 0.55 H new ATOM 0 HG21 ILE A 3 8.047 -2.182 1.449 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.573 -3.638 2.327 1.00 0.61 H new ATOM 0 HG23 ILE A 3 9.083 -3.382 0.641 1.00 0.61 H new ATOM 0 HD11 ILE A 3 5.754 -1.580 -1.295 1.00 0.72 H new ATOM 0 HD12 ILE A 3 5.465 -1.737 0.454 1.00 0.72 H new ATOM 0 HD13 ILE A 3 7.107 -1.415 -0.150 1.00 0.72 H new ATOM 56 N PHE A 4 5.414 -6.267 1.825 1.00 0.37 N ATOM 57 CA PHE A 4 4.182 -6.976 1.982 1.00 0.38 C ATOM 58 C PHE A 4 3.051 -6.022 2.159 1.00 0.39 C ATOM 59 O PHE A 4 3.150 -5.033 2.883 1.00 0.60 O ATOM 60 CB PHE A 4 4.326 -7.762 3.296 1.00 0.45 C ATOM 61 CG PHE A 4 5.271 -8.895 3.086 1.00 0.51 C ATOM 62 CD1 PHE A 4 4.882 -9.985 2.343 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.553 -8.886 3.583 1.00 1.30 C ATOM 64 CE1 PHE A 4 5.762 -11.023 2.139 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.441 -9.930 3.470 1.00 1.40 C ATOM 66 CZ PHE A 4 7.035 -10.960 2.655 1.00 0.85 C ATOM 0 H PHE A 4 5.759 -5.847 2.688 1.00 0.37 H new ATOM 0 HA PHE A 4 3.985 -7.605 1.114 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.693 -7.108 4.087 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.355 -8.137 3.618 1.00 0.45 H new ATOM 0 HD1 PHE A 4 3.889 -10.026 1.921 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.886 -7.997 4.098 1.00 1.30 H new ATOM 0 HE1 PHE A 4 5.452 -11.889 1.573 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.390 -9.940 3.985 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.737 -11.744 2.413 1.00 0.85 H new ATOM 76 N VAL A 5 1.850 -6.294 1.619 1.00 0.35 N ATOM 77 CA VAL A 5 0.629 -5.553 1.699 1.00 0.35 C ATOM 78 C VAL A 5 -0.400 -6.414 2.347 1.00 0.35 C ATOM 79 O VAL A 5 -0.759 -7.428 1.751 1.00 0.46 O ATOM 80 CB VAL A 5 0.049 -5.000 0.431 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.322 -4.369 0.726 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.035 -3.908 -0.018 1.00 0.56 C ATOM 0 H VAL A 5 1.724 -7.137 1.059 1.00 0.35 H new ATOM 0 HA VAL A 5 0.902 -4.665 2.269 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.090 -5.768 -0.330 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.743 -3.967 -0.195 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.992 -5.127 1.131 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.204 -3.565 1.452 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.679 -3.454 -0.943 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.109 -3.144 0.756 1.00 0.56 H new ATOM 0 HG23 VAL A 5 2.017 -4.351 -0.186 1.00 0.56 H new ATOM 92 N LYS A 6 -0.992 -6.035 3.494 1.00 0.36 N ATOM 93 CA LYS A 6 -2.123 -6.758 3.987 1.00 0.39 C ATOM 94 C LYS A 6 -3.447 -6.092 3.826 1.00 0.46 C ATOM 95 O LYS A 6 -3.605 -4.912 4.130 1.00 0.53 O ATOM 96 CB LYS A 6 -2.032 -7.127 5.477 1.00 0.54 C ATOM 97 CG LYS A 6 -1.094 -8.285 5.821 1.00 1.22 C ATOM 98 CD LYS A 6 -0.765 -8.570 7.288 1.00 1.37 C ATOM 99 CE LYS A 6 -0.646 -10.029 7.730 1.00 1.93 C ATOM 100 NZ LYS A 6 0.489 -10.688 7.045 1.00 2.09 N ATOM 0 H LYS A 6 -0.696 -5.246 4.069 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.076 -7.640 3.348 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.708 -6.246 6.031 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -3.032 -7.377 5.832 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -1.526 -9.193 5.399 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -0.152 -8.109 5.302 1.00 1.22 H new ATOM 0 HD2 LYS A 6 0.177 -8.073 7.521 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.534 -8.098 7.900 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -0.504 -10.078 8.810 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -1.571 -10.560 7.506 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 0.880 -11.431 7.658 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 0.158 -11.112 6.155 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 1.227 -9.984 6.840 1.00 2.09 H new ATOM 114 N THR A 7 -4.513 -6.847 3.504 1.00 0.58 N ATOM 115 CA THR A 7 -5.867 -6.418 3.344 1.00 0.78 C ATOM 116 C THR A 7 -6.692 -6.608 4.571 1.00 0.94 C ATOM 117 O THR A 7 -6.215 -7.225 5.521 1.00 0.99 O ATOM 118 CB THR A 7 -6.537 -7.002 2.136 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.030 -8.325 2.295 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.497 -7.049 1.003 1.00 0.92 C ATOM 0 H THR A 7 -4.415 -7.849 3.341 1.00 0.58 H new ATOM 0 HA THR A 7 -5.797 -5.344 3.174 1.00 0.78 H new ATOM 0 HB THR A 7 -7.399 -6.366 1.935 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.450 -8.620 1.460 1.00 0.90 H new ATOM 0 HG21 THR A 7 -5.954 -7.470 0.107 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.145 -6.040 0.791 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.655 -7.671 1.308 1.00 0.92 H new ATOM 128 N LEU A 8 -7.971 -6.192 4.540 1.00 1.17 N ATOM 129 CA LEU A 8 -8.888 -6.341 5.627 1.00 1.39 C ATOM 130 C LEU A 8 -9.069 -7.757 6.055 1.00 1.44 C ATOM 131 O LEU A 8 -9.136 -8.034 7.252 1.00 1.60 O ATOM 132 CB LEU A 8 -10.286 -5.754 5.364 1.00 1.66 C ATOM 133 CG LEU A 8 -11.317 -5.627 6.498 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.733 -4.666 7.548 1.00 2.53 C ATOM 135 CD2 LEU A 8 -12.637 -5.050 5.960 1.00 2.43 C ATOM 0 H LEU A 8 -8.382 -5.734 3.726 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.409 -5.768 6.421 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.141 -4.756 4.951 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.744 -6.359 4.582 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.522 -6.606 6.930 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.440 -4.552 8.370 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.795 -5.070 7.929 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -10.550 -3.694 7.090 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -13.356 -4.966 6.775 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -12.456 -4.064 5.533 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -13.036 -5.711 5.190 1.00 2.43 H new ATOM 147 N THR A 9 -9.253 -8.705 5.119 1.00 1.41 N ATOM 148 CA THR A 9 -9.536 -10.077 5.407 1.00 1.51 C ATOM 149 C THR A 9 -8.327 -10.844 5.816 1.00 1.37 C ATOM 150 O THR A 9 -8.336 -11.856 6.517 1.00 1.62 O ATOM 151 CB THR A 9 -10.046 -10.848 4.226 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.178 -10.676 3.116 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.449 -10.349 3.842 1.00 2.08 C ATOM 0 H THR A 9 -9.202 -8.507 4.120 1.00 1.41 H new ATOM 0 HA THR A 9 -10.280 -9.999 6.200 1.00 1.51 H new ATOM 0 HB THR A 9 -10.089 -11.904 4.495 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.520 -11.185 2.351 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.813 -10.913 2.984 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.128 -10.489 4.683 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.401 -9.290 3.587 1.00 2.08 H new ATOM 161 N GLY A 10 -7.134 -10.269 5.584 1.00 1.18 N ATOM 162 CA GLY A 10 -5.890 -10.804 6.047 1.00 1.22 C ATOM 163 C GLY A 10 -5.055 -11.455 4.998 1.00 0.99 C ATOM 164 O GLY A 10 -4.286 -12.377 5.265 1.00 1.31 O ATOM 0 H GLY A 10 -7.031 -9.402 5.056 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.313 -9.999 6.502 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.095 -11.533 6.831 1.00 1.22 H new ATOM 168 N LYS A 11 -5.227 -10.916 3.779 1.00 0.73 N ATOM 169 CA LYS A 11 -4.587 -11.430 2.607 1.00 0.60 C ATOM 170 C LYS A 11 -3.296 -10.713 2.412 1.00 0.51 C ATOM 171 O LYS A 11 -3.249 -9.505 2.186 1.00 0.63 O ATOM 172 CB LYS A 11 -5.548 -11.351 1.409 1.00 0.75 C ATOM 173 CG LYS A 11 -4.812 -11.502 0.076 1.00 0.87 C ATOM 174 CD LYS A 11 -5.724 -11.667 -1.142 1.00 1.04 C ATOM 175 CE LYS A 11 -5.254 -12.178 -2.505 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.313 -11.949 -3.513 1.00 1.40 N ATOM 0 H LYS A 11 -5.822 -10.107 3.603 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.343 -12.487 2.715 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.303 -12.132 1.497 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -6.073 -10.396 1.427 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -4.180 -10.627 -0.076 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.150 -12.366 0.137 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.529 -12.332 -0.830 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -6.170 -10.689 -1.322 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.339 -11.665 -2.801 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -5.019 -13.241 -2.445 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.935 -12.138 -4.463 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -7.114 -12.586 -3.326 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -6.636 -10.962 -3.459 1.00 1.40 H new ATOM 190 N THR A 12 -2.133 -11.368 2.581 1.00 0.49 N ATOM 191 CA THR A 12 -0.859 -10.759 2.354 1.00 0.48 C ATOM 192 C THR A 12 -0.532 -10.836 0.902 1.00 0.52 C ATOM 193 O THR A 12 -0.254 -11.926 0.403 1.00 0.72 O ATOM 194 CB THR A 12 0.306 -11.326 3.111 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.018 -11.574 4.470 1.00 0.77 O ATOM 196 CG2 THR A 12 1.395 -10.240 3.083 1.00 0.78 C ATOM 0 H THR A 12 -2.077 -12.341 2.882 1.00 0.49 H new ATOM 0 HA THR A 12 -0.984 -9.741 2.724 1.00 0.48 H new ATOM 0 HB THR A 12 0.614 -12.269 2.660 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.546 -12.298 4.814 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.275 -10.593 3.621 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.665 -10.022 2.050 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.018 -9.335 3.559 1.00 0.78 H new ATOM 204 N ILE A 13 -0.438 -9.678 0.224 1.00 0.48 N ATOM 205 CA ILE A 13 -0.040 -9.565 -1.145 1.00 0.55 C ATOM 206 C ILE A 13 1.384 -9.128 -1.146 1.00 0.51 C ATOM 207 O ILE A 13 1.681 -8.100 -0.539 1.00 0.56 O ATOM 208 CB ILE A 13 -0.891 -8.557 -1.860 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.393 -8.834 -1.682 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.530 -8.607 -3.354 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.161 -7.733 -2.413 1.00 1.55 C ATOM 0 H ILE A 13 -0.650 -8.777 0.652 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.159 -10.518 -1.661 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.696 -7.571 -1.437 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.651 -9.813 -2.086 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.657 -8.846 -0.624 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.135 -7.883 -3.899 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.526 -8.367 -3.481 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.724 -9.607 -3.742 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.232 -7.903 -2.304 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.902 -6.764 -1.986 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.897 -7.746 -3.470 1.00 1.55 H new ATOM 223 N THR A 14 2.288 -9.840 -1.843 1.00 0.55 N ATOM 224 CA THR A 14 3.707 -9.669 -1.788 1.00 0.54 C ATOM 225 C THR A 14 3.999 -8.964 -3.068 1.00 0.55 C ATOM 226 O THR A 14 3.651 -9.457 -4.140 1.00 0.72 O ATOM 227 CB THR A 14 4.393 -11.002 -1.821 1.00 0.67 C ATOM 228 OG1 THR A 14 4.063 -11.842 -0.725 1.00 1.08 O ATOM 229 CG2 THR A 14 5.919 -10.838 -1.728 1.00 1.03 C ATOM 0 H THR A 14 2.009 -10.582 -2.485 1.00 0.55 H new ATOM 0 HA THR A 14 4.038 -9.146 -0.890 1.00 0.54 H new ATOM 0 HB THR A 14 4.061 -11.446 -2.760 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.284 -11.387 0.114 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.393 -11.819 -1.754 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.273 -10.242 -2.569 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.175 -10.336 -0.795 1.00 1.03 H new ATOM 237 N LEU A 15 4.674 -7.810 -2.926 1.00 0.50 N ATOM 238 CA LEU A 15 4.982 -6.867 -3.957 1.00 0.55 C ATOM 239 C LEU A 15 6.441 -6.567 -3.928 1.00 0.52 C ATOM 240 O LEU A 15 7.076 -6.543 -2.875 1.00 0.58 O ATOM 241 CB LEU A 15 4.332 -5.483 -3.793 1.00 0.69 C ATOM 242 CG LEU A 15 2.798 -5.415 -3.891 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.252 -3.977 -3.926 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.223 -6.161 -5.106 1.00 1.55 C ATOM 0 H LEU A 15 5.032 -7.514 -2.018 1.00 0.50 H new ATOM 0 HA LEU A 15 4.615 -7.342 -4.867 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.627 -5.083 -2.823 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.749 -4.821 -4.551 1.00 0.69 H new ATOM 0 HG LEU A 15 2.471 -5.910 -2.976 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.165 -4.002 -3.995 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.545 -3.454 -3.016 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.659 -3.454 -4.792 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.137 -6.069 -5.109 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.626 -5.729 -6.022 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.498 -7.214 -5.050 1.00 1.55 H new ATOM 256 N GLU A 16 6.994 -6.231 -5.107 1.00 0.59 N ATOM 257 CA GLU A 16 8.324 -5.719 -5.229 1.00 0.63 C ATOM 258 C GLU A 16 8.341 -4.323 -5.749 1.00 0.65 C ATOM 259 O GLU A 16 7.762 -4.065 -6.803 1.00 0.81 O ATOM 260 CB GLU A 16 9.169 -6.661 -6.102 1.00 0.76 C ATOM 261 CG GLU A 16 9.499 -7.971 -5.383 1.00 1.41 C ATOM 262 CD GLU A 16 9.743 -9.018 -6.460 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.097 -8.615 -7.601 1.00 1.95 O ATOM 264 OE2 GLU A 16 9.494 -10.231 -6.228 1.00 1.92 O ATOM 0 H GLU A 16 6.505 -6.317 -5.998 1.00 0.59 H new ATOM 0 HA GLU A 16 8.766 -5.679 -4.233 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.631 -6.880 -7.024 1.00 0.76 H new ATOM 0 HB3 GLU A 16 10.095 -6.160 -6.384 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.380 -7.854 -4.752 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.678 -8.271 -4.732 1.00 1.41 H new ATOM 271 N VAL A 17 9.110 -3.466 -5.053 1.00 0.61 N ATOM 272 CA VAL A 17 9.131 -2.070 -5.364 1.00 0.63 C ATOM 273 C VAL A 17 10.511 -1.549 -5.154 1.00 0.65 C ATOM 274 O VAL A 17 11.370 -2.261 -4.636 1.00 0.76 O ATOM 275 CB VAL A 17 8.254 -1.337 -4.392 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.846 -1.947 -4.289 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.885 -1.285 -2.990 1.00 0.92 C ATOM 0 H VAL A 17 9.715 -3.738 -4.278 1.00 0.61 H new ATOM 0 HA VAL A 17 8.797 -1.929 -6.392 1.00 0.63 H new ATOM 0 HB VAL A 17 8.160 -0.325 -4.785 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.254 -1.378 -3.572 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.363 -1.914 -5.266 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.921 -2.982 -3.956 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.222 -0.747 -2.312 1.00 0.92 H new ATOM 0 HG22 VAL A 17 9.035 -2.299 -2.621 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.845 -0.772 -3.042 1.00 0.92 H new ATOM 287 N GLU A 18 10.897 -0.351 -5.629 1.00 0.68 N ATOM 288 CA GLU A 18 12.069 0.376 -5.253 1.00 0.74 C ATOM 289 C GLU A 18 11.748 1.466 -4.289 1.00 0.71 C ATOM 290 O GLU A 18 10.628 1.964 -4.387 1.00 0.74 O ATOM 291 CB GLU A 18 12.735 1.017 -6.482 1.00 0.88 C ATOM 292 CG GLU A 18 13.411 0.007 -7.411 1.00 1.16 C ATOM 293 CD GLU A 18 14.513 -0.844 -6.794 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.461 -0.213 -6.255 1.00 2.33 O ATOM 295 OE2 GLU A 18 14.445 -2.101 -6.836 1.00 2.35 O ATOM 0 H GLU A 18 10.346 0.146 -6.329 1.00 0.68 H new ATOM 0 HA GLU A 18 12.744 -0.342 -4.787 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.983 1.569 -7.046 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.477 1.742 -6.146 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.645 -0.660 -7.807 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.831 0.549 -8.258 1.00 1.16 H new ATOM 302 N PRO A 19 12.543 1.980 -3.398 1.00 0.74 N ATOM 303 CA PRO A 19 12.100 2.933 -2.423 1.00 0.74 C ATOM 304 C PRO A 19 11.705 4.268 -2.954 1.00 0.70 C ATOM 305 O PRO A 19 11.004 5.019 -2.278 1.00 0.74 O ATOM 306 CB PRO A 19 13.317 3.150 -1.526 1.00 0.86 C ATOM 307 CG PRO A 19 14.098 1.828 -1.608 1.00 0.95 C ATOM 308 CD PRO A 19 13.621 1.140 -2.897 1.00 0.82 C ATOM 0 HA PRO A 19 11.205 2.536 -1.945 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.920 3.989 -1.872 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.020 3.372 -0.501 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.172 2.010 -1.636 1.00 0.95 H new ATOM 0 HG3 PRO A 19 13.903 1.204 -0.736 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.429 1.061 -3.624 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.271 0.127 -2.697 1.00 0.82 H new ATOM 316 N SER A 20 12.056 4.552 -4.221 1.00 0.70 N ATOM 317 CA SER A 20 11.710 5.643 -5.080 1.00 0.74 C ATOM 318 C SER A 20 10.423 5.511 -5.820 1.00 0.71 C ATOM 319 O SER A 20 9.918 6.455 -6.425 1.00 0.80 O ATOM 320 CB SER A 20 12.753 5.781 -6.201 1.00 0.89 C ATOM 321 OG SER A 20 12.988 4.607 -6.967 1.00 1.45 O ATOM 0 H SER A 20 12.680 3.912 -4.713 1.00 0.70 H new ATOM 0 HA SER A 20 11.647 6.484 -4.389 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.433 6.575 -6.875 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.697 6.100 -5.758 1.00 0.89 H new ATOM 0 HG SER A 20 13.662 4.794 -7.653 1.00 1.45 H new ATOM 327 N ASP A 21 9.688 4.403 -5.614 1.00 0.70 N ATOM 328 CA ASP A 21 8.356 4.276 -6.120 1.00 0.73 C ATOM 329 C ASP A 21 7.348 5.042 -5.333 1.00 0.64 C ATOM 330 O ASP A 21 7.420 5.104 -4.107 1.00 0.66 O ATOM 331 CB ASP A 21 7.890 2.827 -6.334 1.00 0.87 C ATOM 332 CG ASP A 21 8.680 2.036 -7.367 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.959 2.587 -8.465 1.00 1.50 O ATOM 334 OD2 ASP A 21 8.780 0.794 -7.177 1.00 1.69 O ATOM 0 H ASP A 21 10.019 3.590 -5.094 1.00 0.70 H new ATOM 0 HA ASP A 21 8.420 4.729 -7.109 1.00 0.73 H new ATOM 0 HB2 ASP A 21 7.942 2.301 -5.381 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.842 2.840 -6.634 1.00 0.87 H new ATOM 339 N THR A 22 6.389 5.767 -5.937 1.00 0.63 N ATOM 340 CA THR A 22 5.382 6.517 -5.253 1.00 0.58 C ATOM 341 C THR A 22 4.439 5.555 -4.618 1.00 0.53 C ATOM 342 O THR A 22 4.293 4.435 -5.106 1.00 0.58 O ATOM 343 CB THR A 22 4.600 7.427 -6.153 1.00 0.63 C ATOM 344 OG1 THR A 22 4.432 6.744 -7.386 1.00 0.70 O ATOM 345 CG2 THR A 22 5.508 8.646 -6.388 1.00 0.75 C ATOM 0 H THR A 22 6.313 5.833 -6.952 1.00 0.63 H new ATOM 0 HA THR A 22 5.887 7.149 -4.522 1.00 0.58 H new ATOM 0 HB THR A 22 3.632 7.715 -5.742 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.922 7.307 -8.005 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.001 9.357 -7.040 1.00 0.75 H new ATOM 0 HG22 THR A 22 5.731 9.123 -5.434 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.437 8.323 -6.857 1.00 0.75 H new ATOM 353 N ILE A 23 3.762 5.924 -3.515 1.00 0.51 N ATOM 354 CA ILE A 23 2.671 5.134 -3.036 1.00 0.48 C ATOM 355 C ILE A 23 1.530 4.881 -3.961 1.00 0.48 C ATOM 356 O ILE A 23 0.817 3.885 -3.856 1.00 0.51 O ATOM 357 CB ILE A 23 2.205 5.846 -1.800 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.204 5.975 -0.638 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.859 5.278 -1.319 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.629 4.605 -0.108 1.00 0.73 C ATOM 0 H ILE A 23 3.966 6.757 -2.962 1.00 0.51 H new ATOM 0 HA ILE A 23 3.041 4.121 -2.880 1.00 0.48 H new ATOM 0 HB ILE A 23 2.090 6.878 -2.132 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.083 6.525 -0.973 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.753 6.554 0.168 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.540 5.809 -0.422 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.110 5.405 -2.101 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.972 4.218 -1.093 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.335 4.735 0.712 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.752 4.065 0.250 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.103 4.036 -0.908 1.00 0.73 H new ATOM 372 N GLU A 24 1.284 5.709 -4.992 1.00 0.50 N ATOM 373 CA GLU A 24 0.535 5.446 -6.182 1.00 0.53 C ATOM 374 C GLU A 24 0.961 4.243 -6.951 1.00 0.50 C ATOM 375 O GLU A 24 0.113 3.462 -7.381 1.00 0.55 O ATOM 376 CB GLU A 24 0.549 6.682 -7.098 1.00 0.64 C ATOM 377 CG GLU A 24 -0.204 6.505 -8.417 1.00 0.95 C ATOM 378 CD GLU A 24 -0.062 7.766 -9.259 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.965 8.003 -9.948 1.00 1.56 O ATOM 380 OE2 GLU A 24 -1.049 8.548 -9.274 1.00 1.62 O ATOM 0 H GLU A 24 1.649 6.661 -4.989 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.475 5.224 -5.837 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.116 7.524 -6.557 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.584 6.943 -7.318 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.191 5.646 -8.960 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.257 6.302 -8.222 1.00 0.95 H new ATOM 387 N ASN A 25 2.278 4.037 -7.129 1.00 0.51 N ATOM 388 CA ASN A 25 2.749 2.874 -7.816 1.00 0.52 C ATOM 389 C ASN A 25 2.530 1.550 -7.169 1.00 0.47 C ATOM 390 O ASN A 25 2.280 0.499 -7.758 1.00 0.53 O ATOM 391 CB ASN A 25 4.203 3.102 -8.262 1.00 0.64 C ATOM 392 CG ASN A 25 4.404 4.188 -9.310 1.00 1.23 C ATOM 393 OD1 ASN A 25 3.428 4.821 -9.711 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.643 4.288 -9.859 1.00 1.57 N ATOM 0 H ASN A 25 3.010 4.668 -6.802 1.00 0.51 H new ATOM 0 HA ASN A 25 2.097 2.773 -8.684 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.799 3.353 -7.385 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.595 2.164 -8.656 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.802 4.914 -10.648 1.00 1.57 H new ATOM 0 HD22 ASN A 25 6.414 3.737 -9.482 1.00 1.57 H new ATOM 401 N VAL A 26 2.491 1.602 -5.825 1.00 0.45 N ATOM 402 CA VAL A 26 2.112 0.504 -4.991 1.00 0.44 C ATOM 403 C VAL A 26 0.670 0.169 -5.161 1.00 0.40 C ATOM 404 O VAL A 26 0.376 -1.007 -5.370 1.00 0.44 O ATOM 405 CB VAL A 26 2.466 0.740 -3.552 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.278 -0.455 -2.603 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.960 1.060 -3.373 1.00 0.62 C ATOM 0 H VAL A 26 2.733 2.442 -5.299 1.00 0.45 H new ATOM 0 HA VAL A 26 2.689 -0.362 -5.315 1.00 0.44 H new ATOM 0 HB VAL A 26 1.782 1.551 -3.301 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.565 -0.166 -1.592 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.233 -0.763 -2.609 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.903 -1.284 -2.934 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.173 1.224 -2.317 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.557 0.225 -3.738 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.210 1.959 -3.937 1.00 0.62 H new ATOM 417 N LYS A 27 -0.255 1.139 -5.254 1.00 0.40 N ATOM 418 CA LYS A 27 -1.649 0.963 -5.525 1.00 0.41 C ATOM 419 C LYS A 27 -1.913 0.567 -6.937 1.00 0.38 C ATOM 420 O LYS A 27 -2.833 -0.229 -7.122 1.00 0.42 O ATOM 421 CB LYS A 27 -2.330 2.277 -5.107 1.00 0.51 C ATOM 422 CG LYS A 27 -2.312 2.586 -3.609 1.00 0.76 C ATOM 423 CD LYS A 27 -3.082 3.902 -3.467 1.00 0.82 C ATOM 424 CE LYS A 27 -3.263 4.363 -2.021 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.879 5.709 -2.033 1.00 1.11 N ATOM 0 H LYS A 27 -0.010 2.121 -5.130 1.00 0.40 H new ATOM 0 HA LYS A 27 -2.063 0.131 -4.956 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.847 3.099 -5.635 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.367 2.250 -5.441 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.784 1.788 -3.036 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.292 2.684 -3.238 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.558 4.680 -4.023 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.064 3.788 -3.927 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.895 3.662 -1.476 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.301 4.391 -1.509 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.579 6.235 -1.188 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.576 6.222 -2.886 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.915 5.617 -2.034 1.00 1.11 H new ATOM 439 N ALA A 28 -1.126 1.037 -7.921 1.00 0.39 N ATOM 440 CA ALA A 28 -1.108 0.613 -9.287 1.00 0.39 C ATOM 441 C ALA A 28 -0.833 -0.847 -9.402 1.00 0.36 C ATOM 442 O ALA A 28 -1.587 -1.621 -9.988 1.00 0.42 O ATOM 443 CB ALA A 28 0.039 1.347 -10.001 1.00 0.51 C ATOM 0 H ALA A 28 -0.445 1.776 -7.745 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.082 0.832 -9.726 1.00 0.39 H new ATOM 0 HB1 ALA A 28 0.073 1.039 -11.046 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.127 2.423 -9.944 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.985 1.100 -9.519 1.00 0.51 H new ATOM 449 N LYS A 29 0.150 -1.349 -8.634 1.00 0.39 N ATOM 450 CA LYS A 29 0.500 -2.724 -8.449 1.00 0.43 C ATOM 451 C LYS A 29 -0.631 -3.485 -7.849 1.00 0.44 C ATOM 452 O LYS A 29 -0.863 -4.620 -8.263 1.00 0.54 O ATOM 453 CB LYS A 29 1.797 -2.906 -7.642 1.00 0.54 C ATOM 454 CG LYS A 29 3.093 -2.709 -8.430 1.00 0.65 C ATOM 455 CD LYS A 29 4.332 -2.553 -7.545 1.00 1.08 C ATOM 456 CE LYS A 29 5.574 -2.123 -8.327 1.00 1.24 C ATOM 457 NZ LYS A 29 6.150 -3.226 -9.130 1.00 1.44 N ATOM 0 H LYS A 29 0.756 -0.733 -8.092 1.00 0.39 H new ATOM 0 HA LYS A 29 0.699 -3.135 -9.439 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.788 -2.203 -6.809 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.801 -3.908 -7.214 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.237 -3.561 -9.095 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.994 -1.825 -9.061 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.126 -1.817 -6.767 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.535 -3.499 -7.043 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.315 -1.295 -8.987 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.327 -1.753 -7.631 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.655 -2.832 -9.949 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.813 -3.772 -8.544 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.387 -3.850 -9.461 1.00 1.44 H new ATOM 471 N ILE A 30 -1.438 -2.984 -6.898 1.00 0.41 N ATOM 472 CA ILE A 30 -2.640 -3.616 -6.453 1.00 0.44 C ATOM 473 C ILE A 30 -3.762 -3.608 -7.434 1.00 0.45 C ATOM 474 O ILE A 30 -4.473 -4.605 -7.548 1.00 0.56 O ATOM 475 CB ILE A 30 -2.990 -3.025 -5.120 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.901 -3.179 -4.045 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.132 -3.890 -4.561 1.00 0.56 C ATOM 478 CD1 ILE A 30 -2.105 -2.372 -2.763 1.00 1.32 C ATOM 0 H ILE A 30 -1.246 -2.104 -6.420 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.456 -4.685 -6.351 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.189 -1.967 -5.294 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.828 -4.233 -3.779 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.944 -2.893 -4.482 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.434 -3.508 -3.586 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.982 -3.855 -5.243 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.791 -4.920 -4.458 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.277 -2.559 -2.079 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.143 -1.310 -3.004 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -3.041 -2.671 -2.290 1.00 1.32 H new ATOM 490 N GLN A 31 -3.933 -2.519 -8.203 1.00 0.41 N ATOM 491 CA GLN A 31 -4.842 -2.370 -9.297 1.00 0.48 C ATOM 492 C GLN A 31 -4.671 -3.471 -10.287 1.00 0.52 C ATOM 493 O GLN A 31 -5.579 -4.128 -10.791 1.00 0.66 O ATOM 494 CB GLN A 31 -4.881 -1.006 -10.006 1.00 0.52 C ATOM 495 CG GLN A 31 -5.975 -0.936 -11.073 1.00 0.70 C ATOM 496 CD GLN A 31 -6.306 0.423 -11.674 1.00 0.97 C ATOM 497 OE1 GLN A 31 -5.641 1.445 -11.513 1.00 1.70 O ATOM 498 NE2 GLN A 31 -7.530 0.445 -12.266 1.00 1.43 N ATOM 0 H GLN A 31 -3.388 -1.671 -8.045 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.817 -2.429 -8.813 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.045 -0.220 -9.268 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.913 -0.812 -10.468 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.688 -1.600 -11.888 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.890 -1.340 -10.639 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -8.055 -0.421 -12.384 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -7.923 1.328 -12.592 1.00 1.43 H new ATOM 507 N ASP A 32 -3.422 -3.793 -10.670 1.00 0.50 N ATOM 508 CA ASP A 32 -3.009 -4.890 -11.489 1.00 0.60 C ATOM 509 C ASP A 32 -3.453 -6.228 -11.008 1.00 0.65 C ATOM 510 O ASP A 32 -4.141 -6.899 -11.778 1.00 0.81 O ATOM 511 CB ASP A 32 -1.488 -4.823 -11.706 1.00 0.67 C ATOM 512 CG ASP A 32 -1.121 -5.382 -13.073 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.507 -4.690 -14.054 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.573 -6.509 -13.197 1.00 1.51 O ATOM 0 H ASP A 32 -2.625 -3.228 -10.376 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.519 -4.779 -12.446 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.148 -3.791 -11.625 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.978 -5.388 -10.926 1.00 0.67 H new ATOM 519 N LYS A 33 -3.079 -6.670 -9.794 1.00 0.62 N ATOM 520 CA LYS A 33 -3.351 -7.973 -9.272 1.00 0.73 C ATOM 521 C LYS A 33 -4.805 -8.130 -8.986 1.00 0.69 C ATOM 522 O LYS A 33 -5.631 -8.875 -9.511 1.00 0.83 O ATOM 523 CB LYS A 33 -2.636 -8.129 -7.918 1.00 0.85 C ATOM 524 CG LYS A 33 -1.126 -8.284 -8.111 1.00 1.31 C ATOM 525 CD LYS A 33 -0.555 -9.106 -6.954 1.00 1.71 C ATOM 526 CE LYS A 33 0.956 -9.344 -6.990 1.00 2.26 C ATOM 527 NZ LYS A 33 1.318 -10.290 -8.070 1.00 2.62 N ATOM 0 H LYS A 33 -2.558 -6.085 -9.141 1.00 0.62 H new ATOM 0 HA LYS A 33 -3.017 -8.706 -10.007 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.839 -7.259 -7.293 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -3.030 -8.999 -7.392 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.917 -8.776 -9.061 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.649 -7.305 -8.148 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.803 -8.604 -6.019 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.056 -10.074 -6.938 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.473 -8.397 -7.143 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.289 -9.738 -6.030 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.348 -10.435 -8.074 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 0.841 -11.200 -7.909 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.020 -9.900 -8.987 1.00 2.62 H new ATOM 541 N GLU A 34 -5.295 -7.259 -8.086 1.00 0.63 N ATOM 542 CA GLU A 34 -6.616 -7.295 -7.539 1.00 0.67 C ATOM 543 C GLU A 34 -7.658 -6.709 -8.429 1.00 0.69 C ATOM 544 O GLU A 34 -8.641 -7.331 -8.828 1.00 0.95 O ATOM 545 CB GLU A 34 -6.645 -6.748 -6.102 1.00 0.73 C ATOM 546 CG GLU A 34 -5.705 -7.352 -5.057 1.00 0.83 C ATOM 547 CD GLU A 34 -5.944 -8.814 -4.710 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.007 -9.068 -4.082 1.00 1.37 O ATOM 549 OE2 GLU A 34 -5.130 -9.665 -5.160 1.00 1.48 O ATOM 0 H GLU A 34 -4.738 -6.487 -7.720 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.895 -8.347 -7.478 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.436 -5.679 -6.153 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.664 -6.857 -5.730 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.681 -7.247 -5.415 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.785 -6.764 -4.142 1.00 0.83 H new ATOM 556 N GLY A 35 -7.481 -5.416 -8.753 1.00 0.63 N ATOM 557 CA GLY A 35 -8.433 -4.758 -9.594 1.00 0.68 C ATOM 558 C GLY A 35 -8.885 -3.503 -8.930 1.00 0.76 C ATOM 559 O GLY A 35 -9.426 -2.680 -9.668 1.00 1.12 O ATOM 0 H GLY A 35 -6.700 -4.838 -8.443 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.986 -4.531 -10.562 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.285 -5.412 -9.781 1.00 0.68 H new ATOM 563 N ILE A 36 -8.659 -3.321 -7.618 1.00 0.70 N ATOM 564 CA ILE A 36 -9.187 -2.278 -6.792 1.00 0.76 C ATOM 565 C ILE A 36 -8.775 -0.919 -7.243 1.00 0.71 C ATOM 566 O ILE A 36 -7.573 -0.682 -7.346 1.00 0.73 O ATOM 567 CB ILE A 36 -8.753 -2.465 -5.367 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.896 -3.892 -4.812 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.610 -1.505 -4.523 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.219 -4.173 -3.472 1.00 1.16 C ATOM 0 H ILE A 36 -8.058 -3.955 -7.092 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.272 -2.346 -6.873 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.683 -2.260 -5.322 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.958 -4.114 -4.711 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.494 -4.587 -5.550 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.335 -1.600 -3.473 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.439 -0.480 -4.852 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.664 -1.754 -4.646 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.392 -5.211 -3.188 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.147 -3.994 -3.561 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.634 -3.514 -2.709 1.00 1.16 H new ATOM 582 N PRO A 37 -9.607 0.026 -7.565 1.00 0.75 N ATOM 583 CA PRO A 37 -9.116 1.277 -8.063 1.00 0.79 C ATOM 584 C PRO A 37 -8.221 2.102 -7.203 1.00 0.75 C ATOM 585 O PRO A 37 -8.468 2.213 -6.003 1.00 0.75 O ATOM 586 CB PRO A 37 -10.387 2.063 -8.372 1.00 0.95 C ATOM 587 CG PRO A 37 -11.339 0.955 -8.852 1.00 1.02 C ATOM 588 CD PRO A 37 -11.014 -0.183 -7.873 1.00 0.85 C ATOM 0 HA PRO A 37 -8.452 1.051 -8.897 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.772 2.579 -7.492 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.222 2.820 -9.139 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.384 1.260 -8.793 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.148 0.671 -9.887 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.633 -0.131 -6.977 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.186 -1.161 -8.323 1.00 0.85 H new ATOM 596 N PRO A 38 -7.216 2.800 -7.641 1.00 0.81 N ATOM 597 CA PRO A 38 -6.239 3.333 -6.736 1.00 0.85 C ATOM 598 C PRO A 38 -6.639 4.591 -6.044 1.00 0.89 C ATOM 599 O PRO A 38 -5.985 4.885 -5.045 1.00 0.99 O ATOM 600 CB PRO A 38 -5.034 3.629 -7.625 1.00 1.01 C ATOM 601 CG PRO A 38 -5.603 3.694 -9.052 1.00 1.25 C ATOM 602 CD PRO A 38 -6.619 2.545 -8.943 1.00 0.98 C ATOM 0 HA PRO A 38 -6.067 2.618 -5.932 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.558 4.569 -7.346 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.277 2.850 -7.537 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.070 4.652 -9.278 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.847 3.519 -9.818 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.357 2.574 -9.744 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.138 1.568 -8.988 1.00 0.98 H new ATOM 610 N ASP A 39 -7.757 5.198 -6.481 1.00 0.96 N ATOM 611 CA ASP A 39 -8.488 6.257 -5.857 1.00 1.11 C ATOM 612 C ASP A 39 -9.394 5.792 -4.769 1.00 1.00 C ATOM 613 O ASP A 39 -9.864 6.537 -3.910 1.00 1.14 O ATOM 614 CB ASP A 39 -9.263 7.037 -6.932 1.00 1.39 C ATOM 615 CG ASP A 39 -10.119 6.127 -7.801 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.569 5.330 -8.606 1.00 2.25 O ATOM 617 OD2 ASP A 39 -11.358 6.078 -7.579 1.00 2.23 O ATOM 0 H ASP A 39 -8.190 4.917 -7.360 1.00 0.96 H new ATOM 0 HA ASP A 39 -7.766 6.912 -5.370 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -9.899 7.780 -6.451 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -8.559 7.580 -7.562 1.00 1.39 H new ATOM 622 N GLN A 40 -9.680 4.480 -4.678 1.00 0.87 N ATOM 623 CA GLN A 40 -10.499 3.849 -3.691 1.00 0.84 C ATOM 624 C GLN A 40 -9.659 3.331 -2.574 1.00 0.67 C ATOM 625 O GLN A 40 -10.097 3.161 -1.438 1.00 0.80 O ATOM 626 CB GLN A 40 -11.315 2.789 -4.451 1.00 0.95 C ATOM 627 CG GLN A 40 -12.553 2.231 -3.746 1.00 1.32 C ATOM 628 CD GLN A 40 -13.227 1.008 -4.350 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.178 -0.126 -3.874 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.714 1.275 -5.592 1.00 2.02 N ATOM 0 H GLN A 40 -9.307 3.809 -5.350 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.191 4.529 -3.194 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -11.631 3.221 -5.400 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -10.653 1.955 -4.685 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.272 1.986 -2.722 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -13.294 3.028 -3.691 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.731 2.235 -5.938 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.062 0.516 -6.178 1.00 2.02 H new ATOM 639 N GLN A 41 -8.438 2.926 -2.967 1.00 0.56 N ATOM 640 CA GLN A 41 -7.426 2.396 -2.105 1.00 0.51 C ATOM 641 C GLN A 41 -6.956 3.366 -1.077 1.00 0.49 C ATOM 642 O GLN A 41 -6.824 4.569 -1.302 1.00 0.65 O ATOM 643 CB GLN A 41 -6.311 1.706 -2.908 1.00 0.67 C ATOM 644 CG GLN A 41 -6.646 0.456 -3.725 1.00 0.69 C ATOM 645 CD GLN A 41 -5.323 -0.019 -4.307 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.313 -0.301 -3.664 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.295 -0.158 -5.660 1.00 0.61 N ATOM 0 H GLN A 41 -8.140 2.971 -3.942 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.885 1.608 -1.508 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.895 2.444 -3.593 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.519 1.439 -2.208 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -7.097 -0.313 -3.098 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.362 0.684 -4.514 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.121 0.070 -6.213 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.448 -0.490 -6.121 1.00 0.61 H new ATOM 656 N ARG A 42 -6.613 2.898 0.136 1.00 0.47 N ATOM 657 CA ARG A 42 -5.853 3.632 1.100 1.00 0.55 C ATOM 658 C ARG A 42 -4.832 2.686 1.629 1.00 0.46 C ATOM 659 O ARG A 42 -5.085 1.537 1.992 1.00 0.52 O ATOM 660 CB ARG A 42 -6.754 4.097 2.256 1.00 0.73 C ATOM 661 CG ARG A 42 -7.790 5.189 1.979 1.00 1.04 C ATOM 662 CD ARG A 42 -8.549 5.584 3.248 1.00 1.28 C ATOM 663 NE ARG A 42 -9.219 6.885 2.966 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.888 7.593 3.923 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.210 7.086 5.149 1.00 2.34 N ATOM 666 NH2 ARG A 42 -10.278 8.857 3.590 1.00 2.78 N ATOM 0 H ARG A 42 -6.877 1.967 0.459 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.402 4.515 0.648 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.285 3.224 2.634 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.107 4.449 3.060 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -7.293 6.066 1.565 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.496 4.838 1.227 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.282 4.822 3.512 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.867 5.677 4.093 1.00 1.28 H new ATOM 0 HE ARG A 42 -9.176 7.262 2.019 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.949 6.130 5.390 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.711 7.663 5.824 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -10.066 9.229 2.664 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -10.781 9.430 4.267 1.00 2.78 H new ATOM 680 N LEU A 43 -3.588 3.195 1.618 1.00 0.46 N ATOM 681 CA LEU A 43 -2.429 2.585 2.191 1.00 0.42 C ATOM 682 C LEU A 43 -2.164 3.233 3.507 1.00 0.43 C ATOM 683 O LEU A 43 -2.113 4.448 3.697 1.00 0.55 O ATOM 684 CB LEU A 43 -1.161 2.666 1.324 1.00 0.55 C ATOM 685 CG LEU A 43 -1.124 1.522 0.296 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.002 1.685 -0.743 1.00 1.17 C ATOM 687 CD2 LEU A 43 -0.973 0.127 0.927 1.00 1.12 C ATOM 0 H LEU A 43 -3.379 4.092 1.180 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.652 1.522 2.286 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.130 3.625 0.808 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.277 2.617 1.960 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.097 1.591 -0.191 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.027 0.848 -1.440 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.145 2.617 -1.290 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.963 1.706 -0.236 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -0.955 -0.628 0.141 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.043 0.083 1.494 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -1.814 -0.064 1.594 1.00 1.12 H new ATOM 699 N ILE A 44 -1.958 2.331 4.482 1.00 0.42 N ATOM 700 CA ILE A 44 -1.602 2.662 5.827 1.00 0.46 C ATOM 701 C ILE A 44 -0.290 2.012 6.106 1.00 0.42 C ATOM 702 O ILE A 44 -0.118 0.839 5.778 1.00 0.53 O ATOM 703 CB ILE A 44 -2.649 2.204 6.799 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.855 3.130 6.568 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.198 2.385 8.259 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.058 2.842 7.467 1.00 1.27 C ATOM 0 H ILE A 44 -2.043 1.327 4.327 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.528 3.743 5.944 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.862 1.146 6.643 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.540 4.162 6.724 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.167 3.046 5.527 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.986 2.041 8.929 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.293 1.804 8.435 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.995 3.439 8.449 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.861 3.542 7.236 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.404 1.823 7.296 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.767 2.956 8.511 1.00 1.27 H new ATOM 718 N PHE A 45 0.664 2.646 6.811 1.00 0.42 N ATOM 719 CA PHE A 45 1.840 2.019 7.326 1.00 0.46 C ATOM 720 C PHE A 45 1.913 2.562 8.711 1.00 0.68 C ATOM 721 O PHE A 45 1.622 3.721 9.007 1.00 1.50 O ATOM 722 CB PHE A 45 3.019 2.364 6.400 1.00 0.56 C ATOM 723 CG PHE A 45 4.286 1.767 6.910 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.466 0.411 6.780 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.247 2.536 7.522 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.664 -0.156 7.149 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.402 1.942 7.974 1.00 1.33 C ATOM 728 CZ PHE A 45 6.633 0.604 7.761 1.00 1.02 C ATOM 0 H PHE A 45 0.612 3.641 7.031 1.00 0.42 H new ATOM 0 HA PHE A 45 1.848 0.930 7.360 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.817 1.995 5.394 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.125 3.446 6.327 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.671 -0.207 6.390 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.096 3.598 7.647 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.844 -1.203 6.957 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.135 2.533 8.502 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.565 0.155 8.071 1.00 1.02 H new ATOM 738 N ALA A 46 2.169 1.668 9.682 1.00 0.81 N ATOM 739 CA ALA A 46 2.351 1.892 11.082 1.00 0.96 C ATOM 740 C ALA A 46 1.092 2.245 11.796 1.00 0.97 C ATOM 741 O ALA A 46 0.501 1.544 12.617 1.00 1.21 O ATOM 742 CB ALA A 46 3.387 3.001 11.328 1.00 1.20 C ATOM 0 H ALA A 46 2.258 0.677 9.457 1.00 0.81 H new ATOM 0 HA ALA A 46 2.705 0.943 11.485 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.509 3.154 12.400 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.343 2.709 10.892 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.045 3.927 10.866 1.00 1.20 H new ATOM 748 N GLY A 47 0.546 3.441 11.512 1.00 0.99 N ATOM 749 CA GLY A 47 -0.582 4.096 12.097 1.00 1.10 C ATOM 750 C GLY A 47 -1.258 5.057 11.181 1.00 1.03 C ATOM 751 O GLY A 47 -2.459 5.128 10.926 1.00 1.30 O ATOM 0 H GLY A 47 0.952 4.019 10.776 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.303 3.343 12.416 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.259 4.627 12.992 1.00 1.10 H new ATOM 755 N LYS A 48 -0.379 5.869 10.566 1.00 0.98 N ATOM 756 CA LYS A 48 -0.682 6.930 9.656 1.00 1.05 C ATOM 757 C LYS A 48 -1.105 6.456 8.309 1.00 0.84 C ATOM 758 O LYS A 48 -0.629 5.527 7.656 1.00 0.81 O ATOM 759 CB LYS A 48 0.451 7.969 9.613 1.00 1.42 C ATOM 760 CG LYS A 48 1.796 7.550 9.015 1.00 1.61 C ATOM 761 CD LYS A 48 3.055 8.378 9.284 1.00 1.87 C ATOM 762 CE LYS A 48 4.399 7.686 9.047 1.00 2.22 C ATOM 763 NZ LYS A 48 5.561 8.447 9.558 1.00 2.55 N ATOM 0 H LYS A 48 0.625 5.774 10.719 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.562 7.439 10.048 1.00 1.05 H new ATOM 0 HB2 LYS A 48 0.091 8.831 9.051 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.631 8.307 10.633 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.999 6.535 9.357 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.667 7.502 7.934 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.016 9.269 8.657 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.025 8.716 10.320 1.00 1.87 H new ATOM 0 HE2 LYS A 48 4.381 6.705 9.523 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.528 7.519 7.978 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.435 7.919 9.363 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 5.604 9.373 9.087 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.462 8.585 10.584 1.00 2.55 H new ATOM 777 N GLN A 49 -2.130 7.143 7.772 1.00 0.84 N ATOM 778 CA GLN A 49 -2.520 7.048 6.400 1.00 0.80 C ATOM 779 C GLN A 49 -1.606 7.725 5.436 1.00 0.72 C ATOM 780 O GLN A 49 -1.411 8.938 5.484 1.00 0.83 O ATOM 781 CB GLN A 49 -3.952 7.572 6.204 1.00 1.03 C ATOM 782 CG GLN A 49 -4.646 6.932 4.999 1.00 1.67 C ATOM 783 CD GLN A 49 -5.956 7.662 4.739 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.144 8.074 3.596 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.885 7.880 5.709 1.00 2.48 N ATOM 0 H GLN A 49 -2.707 7.787 8.313 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.464 5.984 6.171 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.535 7.374 7.103 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.926 8.654 6.073 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -4.003 6.987 4.121 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.835 5.876 5.190 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -6.724 7.536 6.656 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.742 8.387 5.489 1.00 2.48 H new ATOM 794 N LEU A 50 -1.089 7.001 4.427 1.00 0.69 N ATOM 795 CA LEU A 50 -0.176 7.604 3.508 1.00 0.66 C ATOM 796 C LEU A 50 -0.810 8.323 2.367 1.00 0.72 C ATOM 797 O LEU A 50 -1.981 8.135 2.041 1.00 0.90 O ATOM 798 CB LEU A 50 0.708 6.473 2.956 1.00 0.65 C ATOM 799 CG LEU A 50 1.252 5.515 4.029 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.054 4.520 3.174 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.050 6.076 5.217 1.00 0.74 C ATOM 0 H LEU A 50 -1.298 6.018 4.250 1.00 0.69 H new ATOM 0 HA LEU A 50 0.378 8.368 4.053 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.132 5.898 2.231 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.548 6.913 2.419 1.00 0.65 H new ATOM 0 HG LEU A 50 0.425 5.105 4.608 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.506 3.767 3.820 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.388 4.034 2.460 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.837 5.053 2.635 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.353 5.258 5.871 1.00 0.74 H new ATOM 0 HD22 LEU A 50 2.936 6.593 4.848 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.428 6.775 5.776 1.00 0.74 H new ATOM 813 N GLU A 51 0.056 9.176 1.792 1.00 0.70 N ATOM 814 CA GLU A 51 -0.219 9.918 0.601 1.00 0.76 C ATOM 815 C GLU A 51 0.392 9.519 -0.698 1.00 0.77 C ATOM 816 O GLU A 51 1.520 9.043 -0.824 1.00 1.23 O ATOM 817 CB GLU A 51 -0.088 11.444 0.744 1.00 0.88 C ATOM 818 CG GLU A 51 -0.914 11.932 1.936 1.00 1.35 C ATOM 819 CD GLU A 51 -0.579 13.360 2.341 1.00 1.46 C ATOM 820 OE1 GLU A 51 0.600 13.595 2.719 1.00 1.94 O ATOM 821 OE2 GLU A 51 -1.464 14.256 2.370 1.00 1.89 O ATOM 0 H GLU A 51 0.985 9.356 2.172 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.260 9.607 0.519 1.00 0.76 H new ATOM 0 HB2 GLU A 51 0.959 11.716 0.881 1.00 0.88 H new ATOM 0 HB3 GLU A 51 -0.428 11.933 -0.169 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.974 11.869 1.688 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.745 11.269 2.785 1.00 1.35 H new ATOM 828 N ASP A 52 -0.330 9.649 -1.825 1.00 0.66 N ATOM 829 CA ASP A 52 0.072 9.115 -3.090 1.00 0.65 C ATOM 830 C ASP A 52 1.277 9.731 -3.714 1.00 0.60 C ATOM 831 O ASP A 52 2.100 9.105 -4.380 1.00 0.62 O ATOM 832 CB ASP A 52 -1.106 9.249 -4.070 1.00 0.81 C ATOM 833 CG ASP A 52 -2.307 8.482 -3.536 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.234 7.225 -3.479 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.405 9.062 -3.323 1.00 1.56 O ATOM 0 H ASP A 52 -1.223 10.142 -1.858 1.00 0.66 H new ATOM 0 HA ASP A 52 0.354 8.082 -2.887 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.363 10.300 -4.203 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.822 8.864 -5.049 1.00 0.81 H new ATOM 840 N GLY A 53 1.330 11.073 -3.659 1.00 0.68 N ATOM 841 CA GLY A 53 2.370 11.977 -4.043 1.00 0.73 C ATOM 842 C GLY A 53 3.588 11.931 -3.186 1.00 0.72 C ATOM 843 O GLY A 53 4.319 12.918 -3.236 1.00 0.97 O ATOM 0 H GLY A 53 0.531 11.591 -3.294 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.659 11.760 -5.072 1.00 0.73 H new ATOM 0 HA3 GLY A 53 1.973 12.992 -4.030 1.00 0.73 H new ATOM 847 N ARG A 54 3.792 10.891 -2.358 1.00 0.64 N ATOM 848 CA ARG A 54 5.044 10.631 -1.719 1.00 0.63 C ATOM 849 C ARG A 54 5.582 9.290 -2.084 1.00 0.59 C ATOM 850 O ARG A 54 4.889 8.434 -2.632 1.00 0.62 O ATOM 851 CB ARG A 54 4.960 10.813 -0.195 1.00 0.69 C ATOM 852 CG ARG A 54 4.197 12.056 0.268 1.00 0.82 C ATOM 853 CD ARG A 54 4.273 12.302 1.777 1.00 1.18 C ATOM 854 NE ARG A 54 3.290 13.410 1.942 1.00 1.50 N ATOM 855 CZ ARG A 54 3.389 14.718 1.564 1.00 2.00 C ATOM 856 NH1 ARG A 54 4.532 15.384 1.227 1.00 2.48 N ATOM 857 NH2 ARG A 54 2.209 15.403 1.627 1.00 2.49 N ATOM 0 H ARG A 54 3.066 10.213 -2.127 1.00 0.64 H new ATOM 0 HA ARG A 54 5.750 11.374 -2.090 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.484 9.932 0.235 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.972 10.856 0.207 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.592 12.928 -0.253 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.151 11.958 -0.022 1.00 0.82 H new ATOM 0 HD2 ARG A 54 3.997 11.418 2.352 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.275 12.590 2.097 1.00 1.18 H new ATOM 0 HE ARG A 54 2.417 13.154 2.404 1.00 1.50 H new ATOM 0 HH11 ARG A 54 5.429 14.899 1.244 1.00 2.48 H new ATOM 0 HH12 ARG A 54 4.489 16.367 0.958 1.00 2.48 H new ATOM 0 HH21 ARG A 54 1.360 14.929 1.936 1.00 2.49 H new ATOM 0 HH22 ARG A 54 2.177 16.388 1.365 1.00 2.49 H new ATOM 871 N THR A 55 6.835 8.973 -1.713 1.00 0.63 N ATOM 872 CA THR A 55 7.463 7.707 -1.923 1.00 0.61 C ATOM 873 C THR A 55 7.593 6.939 -0.652 1.00 0.59 C ATOM 874 O THR A 55 7.231 7.261 0.479 1.00 0.64 O ATOM 875 CB THR A 55 8.787 7.840 -2.617 1.00 0.68 C ATOM 876 OG1 THR A 55 9.703 8.475 -1.737 1.00 0.75 O ATOM 877 CG2 THR A 55 8.645 8.730 -3.865 1.00 0.76 C ATOM 0 H THR A 55 7.444 9.640 -1.239 1.00 0.63 H new ATOM 0 HA THR A 55 6.809 7.140 -2.586 1.00 0.61 H new ATOM 0 HB THR A 55 9.136 6.848 -2.904 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.341 9.341 -1.457 1.00 0.75 H new ATOM 0 HG21 THR A 55 9.612 8.819 -4.360 1.00 0.76 H new ATOM 0 HG22 THR A 55 7.926 8.283 -4.551 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.297 9.719 -3.569 1.00 0.76 H new ATOM 885 N LEU A 56 8.133 5.720 -0.829 1.00 0.58 N ATOM 886 CA LEU A 56 8.435 4.813 0.234 1.00 0.59 C ATOM 887 C LEU A 56 9.591 5.358 1.001 1.00 0.64 C ATOM 888 O LEU A 56 9.710 5.181 2.212 1.00 0.70 O ATOM 889 CB LEU A 56 8.710 3.429 -0.376 1.00 0.60 C ATOM 890 CG LEU A 56 7.540 2.840 -1.184 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.046 1.694 -2.076 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.408 2.352 -0.265 1.00 1.03 C ATOM 0 H LEU A 56 8.369 5.352 -1.750 1.00 0.58 H new ATOM 0 HA LEU A 56 7.606 4.702 0.932 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.583 3.500 -1.025 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.965 2.737 0.427 1.00 0.60 H new ATOM 0 HG LEU A 56 7.130 3.629 -1.814 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.213 1.281 -2.645 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.802 2.074 -2.763 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.482 0.913 -1.453 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.599 1.943 -0.870 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.789 1.579 0.402 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.032 3.188 0.325 1.00 1.03 H new ATOM 904 N SER A 57 10.522 6.081 0.354 1.00 0.68 N ATOM 905 CA SER A 57 11.686 6.604 0.998 1.00 0.75 C ATOM 906 C SER A 57 11.425 7.659 2.017 1.00 0.76 C ATOM 907 O SER A 57 12.014 7.620 3.096 1.00 0.84 O ATOM 908 CB SER A 57 12.645 7.188 -0.053 1.00 0.84 C ATOM 909 OG SER A 57 14.032 7.246 0.246 1.00 1.19 O ATOM 0 H SER A 57 10.465 6.307 -0.639 1.00 0.68 H new ATOM 0 HA SER A 57 12.117 5.754 1.528 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.528 6.605 -0.967 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.313 8.202 -0.277 1.00 0.84 H new ATOM 0 HG SER A 57 14.514 7.637 -0.512 1.00 1.19 H new ATOM 915 N ASP A 58 10.491 8.578 1.717 1.00 0.75 N ATOM 916 CA ASP A 58 9.981 9.601 2.576 1.00 0.78 C ATOM 917 C ASP A 58 9.576 9.036 3.893 1.00 0.77 C ATOM 918 O ASP A 58 9.946 9.630 4.905 1.00 0.86 O ATOM 919 CB ASP A 58 8.873 10.424 1.898 1.00 0.83 C ATOM 920 CG ASP A 58 9.353 10.965 0.558 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.398 11.667 0.607 1.00 1.86 O ATOM 922 OD2 ASP A 58 8.748 10.562 -0.472 1.00 1.90 O ATOM 0 H ASP A 58 10.057 8.607 0.795 1.00 0.75 H new ATOM 0 HA ASP A 58 10.785 10.309 2.775 1.00 0.78 H new ATOM 0 HB2 ASP A 58 7.989 9.803 1.750 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.578 11.250 2.545 1.00 0.83 H new ATOM 927 N TYR A 59 8.846 7.906 3.932 1.00 0.72 N ATOM 928 CA TYR A 59 8.340 7.244 5.094 1.00 0.73 C ATOM 929 C TYR A 59 9.270 6.297 5.771 1.00 0.76 C ATOM 930 O TYR A 59 9.005 5.649 6.782 1.00 0.89 O ATOM 931 CB TYR A 59 7.019 6.535 4.754 1.00 0.73 C ATOM 932 CG TYR A 59 5.979 7.522 4.346 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.539 8.527 5.175 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.278 7.271 3.190 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.512 9.338 4.753 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.219 8.037 2.762 1.00 0.70 C ATOM 937 CZ TYR A 59 3.776 8.995 3.642 1.00 0.74 C ATOM 938 OH TYR A 59 2.562 9.644 3.336 1.00 0.86 O ATOM 0 H TYR A 59 8.589 7.415 3.075 1.00 0.72 H new ATOM 0 HA TYR A 59 8.191 8.041 5.823 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.182 5.818 3.949 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.671 5.970 5.619 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.993 8.677 6.143 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.575 6.427 2.586 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.283 10.244 5.294 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.763 7.894 1.793 1.00 0.70 H new ATOM 0 HH TYR A 59 2.489 10.467 3.863 1.00 0.86 H new ATOM 948 N ASN A 60 10.483 6.156 5.207 1.00 0.74 N ATOM 949 CA ASN A 60 11.567 5.312 5.602 1.00 0.79 C ATOM 950 C ASN A 60 11.261 3.857 5.689 1.00 0.75 C ATOM 951 O ASN A 60 11.829 3.179 6.543 1.00 0.86 O ATOM 952 CB ASN A 60 12.272 5.791 6.882 1.00 0.95 C ATOM 953 CG ASN A 60 12.837 7.194 6.706 1.00 1.25 C ATOM 954 OD1 ASN A 60 14.041 7.166 6.457 1.00 1.84 O ATOM 955 ND2 ASN A 60 12.071 8.302 6.891 1.00 1.83 N ATOM 0 H ASN A 60 10.728 6.698 4.379 1.00 0.74 H new ATOM 0 HA ASN A 60 12.256 5.414 4.764 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.568 5.781 7.714 1.00 0.95 H new ATOM 0 HB3 ASN A 60 13.076 5.101 7.137 1.00 0.95 H new ATOM 0 HD21 ASN A 60 12.491 9.229 6.827 1.00 1.83 H new ATOM 0 HD22 ASN A 60 11.076 8.206 7.094 1.00 1.83 H new ATOM 962 N ILE A 61 10.433 3.313 4.780 1.00 0.67 N ATOM 963 CA ILE A 61 10.093 1.936 4.591 1.00 0.65 C ATOM 964 C ILE A 61 11.240 1.159 4.042 1.00 0.66 C ATOM 965 O ILE A 61 11.821 1.518 3.020 1.00 0.75 O ATOM 966 CB ILE A 61 8.869 1.693 3.760 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.634 2.312 4.436 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.616 0.189 3.565 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.493 2.672 3.487 1.00 0.82 C ATOM 0 H ILE A 61 9.950 3.905 4.105 1.00 0.67 H new ATOM 0 HA ILE A 61 9.851 1.582 5.593 1.00 0.65 H new ATOM 0 HB ILE A 61 9.038 2.157 2.788 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.258 1.613 5.183 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.942 3.212 4.968 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.722 0.046 2.958 1.00 0.72 H new ATOM 0 HG22 ILE A 61 9.472 -0.262 3.062 1.00 0.72 H new ATOM 0 HG23 ILE A 61 8.475 -0.285 4.536 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.668 3.101 4.056 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.845 3.398 2.754 1.00 0.82 H new ATOM 0 HD13 ILE A 61 6.150 1.774 2.973 1.00 0.82 H new ATOM 981 N GLN A 62 11.714 0.187 4.843 1.00 0.67 N ATOM 982 CA GLN A 62 12.722 -0.777 4.525 1.00 0.70 C ATOM 983 C GLN A 62 12.059 -1.975 3.939 1.00 0.62 C ATOM 984 O GLN A 62 10.838 -2.000 3.789 1.00 0.64 O ATOM 985 CB GLN A 62 13.530 -1.172 5.773 1.00 0.85 C ATOM 986 CG GLN A 62 14.199 0.003 6.488 1.00 1.27 C ATOM 987 CD GLN A 62 15.015 -0.455 7.688 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.051 -1.661 7.922 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.413 0.575 8.482 1.00 2.16 N ATOM 0 H GLN A 62 11.361 0.067 5.792 1.00 0.67 H new ATOM 0 HA GLN A 62 13.421 -0.344 3.809 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.868 -1.680 6.474 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.297 -1.890 5.483 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.847 0.533 5.789 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.437 0.710 6.815 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.323 1.536 8.153 1.00 2.16 H new ATOM 0 HE22 GLN A 62 15.801 0.386 9.406 1.00 2.16 H new ATOM 998 N LYS A 63 12.847 -2.987 3.533 1.00 0.64 N ATOM 999 CA LYS A 63 12.358 -4.220 2.999 1.00 0.62 C ATOM 1000 C LYS A 63 11.636 -5.038 4.014 1.00 0.59 C ATOM 1001 O LYS A 63 11.876 -5.010 5.221 1.00 0.66 O ATOM 1002 CB LYS A 63 13.428 -5.131 2.372 1.00 0.74 C ATOM 1003 CG LYS A 63 14.627 -5.509 3.243 1.00 0.89 C ATOM 1004 CD LYS A 63 15.626 -6.452 2.567 1.00 1.11 C ATOM 1005 CE LYS A 63 16.784 -6.676 3.541 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.634 -7.817 3.134 1.00 2.12 N ATOM 0 H LYS A 63 13.865 -2.944 3.579 1.00 0.64 H new ATOM 0 HA LYS A 63 11.685 -3.881 2.211 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.941 -6.052 2.051 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.805 -4.640 1.475 1.00 0.74 H new ATOM 0 HG2 LYS A 63 15.148 -4.598 3.538 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.263 -5.979 4.157 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.149 -7.399 2.316 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.989 -6.020 1.634 1.00 1.11 H new ATOM 0 HE2 LYS A 63 17.391 -5.773 3.597 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.388 -6.856 4.540 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 18.407 -7.936 3.819 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.061 -8.684 3.105 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 18.033 -7.634 2.191 1.00 2.12 H new ATOM 1020 N GLU A 64 10.702 -5.865 3.513 1.00 0.57 N ATOM 1021 CA GLU A 64 10.085 -6.868 4.325 1.00 0.58 C ATOM 1022 C GLU A 64 9.217 -6.315 5.403 1.00 0.56 C ATOM 1023 O GLU A 64 8.940 -6.966 6.409 1.00 0.70 O ATOM 1024 CB GLU A 64 11.026 -7.972 4.837 1.00 0.72 C ATOM 1025 CG GLU A 64 11.553 -8.727 3.616 1.00 0.96 C ATOM 1026 CD GLU A 64 12.222 -10.019 4.067 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.068 -10.096 4.996 1.00 1.69 O ATOM 1028 OE2 GLU A 64 11.817 -11.061 3.486 1.00 1.71 O ATOM 0 H GLU A 64 10.374 -5.840 2.547 1.00 0.57 H new ATOM 0 HA GLU A 64 9.424 -7.377 3.624 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.849 -7.541 5.406 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.495 -8.649 5.507 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.734 -8.949 2.931 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.265 -8.107 3.071 1.00 0.96 H new ATOM 1035 N SER A 65 8.677 -5.111 5.142 1.00 0.51 N ATOM 1036 CA SER A 65 7.884 -4.265 5.979 1.00 0.51 C ATOM 1037 C SER A 65 6.451 -4.465 5.619 1.00 0.43 C ATOM 1038 O SER A 65 6.142 -4.632 4.440 1.00 0.50 O ATOM 1039 CB SER A 65 8.166 -2.777 5.714 1.00 0.65 C ATOM 1040 OG SER A 65 9.380 -2.268 6.248 1.00 1.04 O ATOM 0 H SER A 65 8.817 -4.681 4.228 1.00 0.51 H new ATOM 0 HA SER A 65 8.115 -4.516 7.014 1.00 0.51 H new ATOM 0 HB2 SER A 65 8.170 -2.615 4.636 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.340 -2.193 6.121 1.00 0.65 H new ATOM 0 HG SER A 65 10.018 -2.114 5.520 1.00 1.04 H new ATOM 1046 N THR A 66 5.467 -4.429 6.533 1.00 0.45 N ATOM 1047 CA THR A 66 4.141 -4.794 6.138 1.00 0.45 C ATOM 1048 C THR A 66 3.283 -3.578 6.104 1.00 0.43 C ATOM 1049 O THR A 66 3.244 -2.867 7.107 1.00 0.58 O ATOM 1050 CB THR A 66 3.477 -5.773 7.060 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.957 -7.086 6.808 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.948 -5.827 6.906 1.00 0.78 C ATOM 0 H THR A 66 5.579 -4.158 7.510 1.00 0.45 H new ATOM 0 HA THR A 66 4.245 -5.266 5.161 1.00 0.45 H new ATOM 0 HB THR A 66 3.718 -5.427 8.065 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.519 -7.717 7.416 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.538 -6.556 7.604 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.526 -4.845 7.118 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.695 -6.119 5.887 1.00 0.78 H new ATOM 1060 N LEU A 67 2.699 -3.259 4.935 1.00 0.38 N ATOM 1061 CA LEU A 67 1.813 -2.148 4.769 1.00 0.38 C ATOM 1062 C LEU A 67 0.425 -2.651 4.968 1.00 0.37 C ATOM 1063 O LEU A 67 0.194 -3.854 4.851 1.00 0.50 O ATOM 1064 CB LEU A 67 2.041 -1.604 3.348 1.00 0.46 C ATOM 1065 CG LEU A 67 3.193 -0.625 3.068 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.556 -1.220 3.461 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.059 -0.101 1.629 1.00 1.31 C ATOM 0 H LEU A 67 2.848 -3.791 4.078 1.00 0.38 H new ATOM 0 HA LEU A 67 1.987 -1.343 5.483 1.00 0.38 H new ATOM 0 HB2 LEU A 67 2.181 -2.463 2.692 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.118 -1.114 3.038 1.00 0.46 H new ATOM 0 HG LEU A 67 3.129 0.254 3.710 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.344 -0.497 3.248 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.557 -1.454 4.525 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.734 -2.130 2.889 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.871 0.595 1.418 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.107 -0.937 0.931 1.00 1.31 H new ATOM 0 HD23 LEU A 67 2.104 0.411 1.516 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.570 -1.779 5.210 1.00 0.35 N ATOM 1080 CA HIS A 68 -1.938 -2.131 5.426 1.00 0.37 C ATOM 1081 C HIS A 68 -2.859 -1.528 4.422 1.00 0.35 C ATOM 1082 O HIS A 68 -2.760 -0.342 4.110 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.242 -1.758 6.887 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.486 -2.581 7.887 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -1.563 -3.942 8.099 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -0.403 -2.135 8.580 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.564 -4.226 8.977 1.00 1.41 C ATOM 1088 NE2 HIS A 68 0.225 -3.192 9.207 1.00 1.51 N ATOM 0 H HIS A 68 -0.410 -0.773 5.257 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.107 -3.197 5.277 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.004 -0.705 7.041 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.311 -1.873 7.068 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -0.082 -1.105 8.632 1.00 1.48 H new ATOM 0 HE1 HIS A 68 -0.430 -5.194 9.437 1.00 1.41 H new ATOM 0 HE2 HIS A 68 1.101 -3.178 9.730 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.791 -2.294 3.828 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.618 -1.776 2.783 1.00 0.38 C ATOM 1098 C LEU A 69 -6.048 -1.823 3.199 1.00 0.41 C ATOM 1099 O LEU A 69 -6.664 -2.862 3.433 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.394 -2.741 1.606 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.017 -2.313 0.267 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -4.275 -1.061 -0.227 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.092 -3.446 -0.772 1.00 1.14 C ATOM 0 H LEU A 69 -3.972 -3.268 4.070 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.379 -0.742 2.535 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.321 -2.868 1.463 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.797 -3.717 1.878 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.066 -2.063 0.424 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -4.700 -0.738 -1.177 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -4.380 -0.263 0.508 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -3.219 -1.294 -0.362 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -5.543 -3.069 -1.690 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.087 -3.812 -0.985 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.699 -4.261 -0.378 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.633 -0.616 3.298 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.033 -0.436 3.530 1.00 0.56 C ATOM 1117 C VAL A 70 -8.674 0.274 2.388 1.00 0.55 C ATOM 1118 O VAL A 70 -8.038 0.836 1.499 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.337 0.250 4.829 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -8.210 -0.713 6.021 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.581 1.581 4.975 1.00 0.97 C ATOM 0 H VAL A 70 -6.118 0.260 3.214 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.461 -1.436 3.608 1.00 0.56 H new ATOM 0 HB VAL A 70 -9.386 0.544 4.823 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.437 -0.181 6.945 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -8.909 -1.540 5.897 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -7.193 -1.102 6.068 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.834 2.040 5.931 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.508 1.396 4.934 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -7.865 2.252 4.164 1.00 0.97 H new ATOM 1131 N LEU A 71 -10.017 0.329 2.389 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.818 1.060 1.456 1.00 0.84 C ATOM 1133 C LEU A 71 -11.485 2.272 2.010 1.00 0.85 C ATOM 1134 O LEU A 71 -11.723 2.441 3.204 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.902 0.184 0.804 1.00 1.26 C ATOM 1136 CG LEU A 71 -11.407 -1.011 -0.029 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -12.570 -1.736 -0.725 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -10.306 -0.739 -1.067 1.00 2.78 C ATOM 0 H LEU A 71 -10.577 -0.166 3.083 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.088 1.389 0.716 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.554 -0.195 1.591 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.513 0.818 0.162 1.00 1.26 H new ATOM 0 HG LEU A 71 -10.938 -1.636 0.731 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -12.182 -2.574 -1.304 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -13.269 -2.106 0.025 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -13.085 -1.043 -1.390 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -10.053 -1.667 -1.581 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.663 -0.008 -1.793 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.421 -0.349 -0.565 1.00 2.78 H new