USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 490 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 26 MET CE :methyl -158:sc= -0.406 (180deg=-1.4) USER MOD Set 1.2: A 44 MET CE :methyl -143:sc= -1.24 (180deg=-3.25!) USER MOD Set 1.3: A 54 MET CE :methyl -118:sc= -2.57! (180deg=-6.07!) USER MOD Set 1.4: A 57 ASN : amide:sc= -0.083 K(o=-4.3,f=-4.8) USER MOD Set 2.1: A 46 THR OG1 : rot 170:sc= -0.494 USER MOD Set 2.2: A 50 THR OG1 : rot -27:sc= -0.363 USER MOD Set 3.1: A 16 SER OG : rot 98:sc= 1.25 USER MOD Set 3.2: A 36 MET CE :methyl -168:sc= -1.38 (180deg=-2.28) USER MOD Set 4.1: A 9 THR OG1 : rot 180:sc= -0.0299 USER MOD Set 4.2: A 19 HIS : no HD1:sc= 0.11 K(o=0.08,f=-6!) USER MOD Single : A 3 MET CE :methyl -157:sc= -0.155 (180deg=-0.812) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00888 USER MOD Single : A 5 ASN : amide:sc= -0.246 X(o=-0.25,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -1.28 K(o=-1.3,f=-6.5!) USER MOD Single : A 17 LYS NZ :NH3+ -146:sc= -0.0637 (180deg=-0.78) USER MOD Single : A 22 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0094) USER MOD Single : A 25 LYS NZ :NH3+ -173:sc= 1.75 (180deg=1.53) USER MOD Single : A 28 MET CE :methyl -170:sc= -5.61! (180deg=-6.29!) USER MOD Single : A 30 ASN : amide:sc= -3.79! C(o=-3.8!,f=-12!) USER MOD Single : A 31 LYS NZ :NH3+ -152:sc= -0.202 (180deg=-0.698) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0757 X(o=-0.076,f=0) USER MOD Single : A 38 MET CE :methyl -121:sc= -0.405 (180deg=-2.19) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ -174:sc= 1.3 (180deg=1.16) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 7.428 -2.272 8.585 1.00 1.46 N ATOM 20 CA ASP A 2 7.666 -2.882 9.892 1.00 1.49 C ATOM 21 C ASP A 2 6.348 -3.288 10.538 1.00 1.38 C ATOM 22 O ASP A 2 6.309 -3.748 11.679 1.00 2.02 O ATOM 23 CB ASP A 2 8.426 -1.916 10.808 1.00 1.67 C ATOM 24 CG ASP A 2 9.726 -1.423 10.198 1.00 2.47 C ATOM 25 OD1 ASP A 2 9.687 -0.500 9.358 1.00 2.86 O ATOM 26 OD2 ASP A 2 10.798 -1.959 10.559 1.00 3.19 O ATOM 0 HA ASP A 2 8.275 -3.774 9.746 1.00 1.49 H new ATOM 0 HB2 ASP A 2 7.789 -1.061 11.034 1.00 1.67 H new ATOM 0 HB3 ASP A 2 8.640 -2.413 11.754 1.00 1.67 H new ATOM 31 N MET A 3 5.275 -3.118 9.773 1.00 1.15 N ATOM 32 CA MET A 3 3.916 -3.456 10.197 1.00 1.05 C ATOM 33 C MET A 3 3.534 -2.791 11.521 1.00 1.07 C ATOM 34 O MET A 3 2.630 -3.251 12.219 1.00 1.14 O ATOM 35 CB MET A 3 3.776 -4.971 10.287 1.00 1.24 C ATOM 36 CG MET A 3 4.067 -5.660 8.968 1.00 1.36 C ATOM 37 SD MET A 3 2.813 -5.323 7.716 1.00 1.67 S ATOM 38 CE MET A 3 1.379 -6.100 8.464 1.00 2.13 C ATOM 0 H MET A 3 5.323 -2.737 8.828 1.00 1.15 H new ATOM 0 HA MET A 3 3.224 -3.069 9.449 1.00 1.05 H new ATOM 0 HB2 MET A 3 4.456 -5.351 11.050 1.00 1.24 H new ATOM 0 HB3 MET A 3 2.765 -5.221 10.609 1.00 1.24 H new ATOM 0 HG2 MET A 3 5.040 -5.334 8.599 1.00 1.36 H new ATOM 0 HG3 MET A 3 4.132 -6.736 9.131 1.00 1.36 H new ATOM 0 HE1 MET A 3 0.653 -6.346 7.689 1.00 2.13 H new ATOM 0 HE2 MET A 3 1.685 -7.012 8.977 1.00 2.13 H new ATOM 0 HE3 MET A 3 0.927 -5.415 9.181 1.00 2.13 H new ATOM 48 N SER A 4 4.193 -1.686 11.836 1.00 1.15 N ATOM 49 CA SER A 4 3.953 -0.974 13.080 1.00 1.28 C ATOM 50 C SER A 4 2.697 -0.110 12.992 1.00 1.07 C ATOM 51 O SER A 4 1.932 -0.006 13.951 1.00 1.18 O ATOM 52 CB SER A 4 5.167 -0.108 13.412 1.00 1.60 C ATOM 53 OG SER A 4 5.518 0.712 12.307 1.00 2.47 O ATOM 0 H SER A 4 4.904 -1.261 11.241 1.00 1.15 H new ATOM 0 HA SER A 4 3.797 -1.706 13.873 1.00 1.28 H new ATOM 0 HB2 SER A 4 4.948 0.516 14.279 1.00 1.60 H new ATOM 0 HB3 SER A 4 6.010 -0.744 13.681 1.00 1.60 H new ATOM 0 HG SER A 4 6.296 1.260 12.540 1.00 2.47 H new ATOM 59 N ASN A 5 2.485 0.499 11.833 1.00 0.92 N ATOM 60 CA ASN A 5 1.358 1.407 11.642 1.00 0.84 C ATOM 61 C ASN A 5 0.271 0.738 10.814 1.00 0.63 C ATOM 62 O ASN A 5 -0.627 1.401 10.301 1.00 0.61 O ATOM 63 CB ASN A 5 1.810 2.688 10.927 1.00 1.04 C ATOM 64 CG ASN A 5 2.991 3.378 11.593 1.00 1.37 C ATOM 65 OD1 ASN A 5 3.872 3.905 10.915 1.00 1.95 O ATOM 66 ND2 ASN A 5 2.999 3.416 12.914 1.00 1.83 N ATOM 0 H ASN A 5 3.077 0.382 11.011 1.00 0.92 H new ATOM 0 HA ASN A 5 0.964 1.661 12.626 1.00 0.84 H new ATOM 0 HB2 ASN A 5 2.076 2.444 9.898 1.00 1.04 H new ATOM 0 HB3 ASN A 5 0.972 3.384 10.883 1.00 1.04 H new ATOM 0 HD21 ASN A 5 3.754 3.894 13.406 1.00 1.83 H new ATOM 0 HD22 ASN A 5 2.250 2.967 13.442 1.00 1.83 H new ATOM 73 N VAL A 6 0.352 -0.579 10.686 1.00 0.58 N ATOM 74 CA VAL A 6 -0.566 -1.313 9.826 1.00 0.45 C ATOM 75 C VAL A 6 -1.704 -1.924 10.633 1.00 0.46 C ATOM 76 O VAL A 6 -1.474 -2.677 11.580 1.00 0.57 O ATOM 77 CB VAL A 6 0.149 -2.438 9.051 1.00 0.47 C ATOM 78 CG1 VAL A 6 -0.802 -3.099 8.064 1.00 1.05 C ATOM 79 CG2 VAL A 6 1.375 -1.900 8.336 1.00 1.12 C ATOM 0 H VAL A 6 1.041 -1.159 11.165 1.00 0.58 H new ATOM 0 HA VAL A 6 -0.966 -0.591 9.114 1.00 0.45 H new ATOM 0 HB VAL A 6 0.475 -3.192 9.767 1.00 0.47 H new ATOM 0 HG11 VAL A 6 -0.278 -3.890 7.528 1.00 1.05 H new ATOM 0 HG12 VAL A 6 -1.648 -3.525 8.603 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -1.163 -2.356 7.353 1.00 1.05 H new ATOM 0 HG21 VAL A 6 1.865 -2.709 7.795 1.00 1.12 H new ATOM 0 HG22 VAL A 6 1.074 -1.123 7.633 1.00 1.12 H new ATOM 0 HG23 VAL A 6 2.067 -1.480 9.066 1.00 1.12 H new ATOM 89 N VAL A 7 -2.925 -1.579 10.260 1.00 0.41 N ATOM 90 CA VAL A 7 -4.110 -2.175 10.867 1.00 0.48 C ATOM 91 C VAL A 7 -4.941 -2.909 9.827 1.00 0.44 C ATOM 92 O VAL A 7 -5.713 -3.812 10.153 1.00 0.58 O ATOM 93 CB VAL A 7 -5.006 -1.119 11.544 1.00 0.58 C ATOM 94 CG1 VAL A 7 -4.361 -0.608 12.815 1.00 1.33 C ATOM 95 CG2 VAL A 7 -5.296 0.032 10.589 1.00 1.12 C ATOM 0 H VAL A 7 -3.125 -0.887 9.538 1.00 0.41 H new ATOM 0 HA VAL A 7 -3.749 -2.873 11.623 1.00 0.48 H new ATOM 0 HB VAL A 7 -5.952 -1.592 11.807 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -5.009 0.136 13.278 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.210 -1.438 13.506 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -3.399 -0.154 12.578 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -5.930 0.766 11.086 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -4.359 0.503 10.292 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -5.807 -0.349 9.705 1.00 1.12 H new ATOM 105 N LYS A 8 -4.778 -2.519 8.574 1.00 0.35 N ATOM 106 CA LYS A 8 -5.577 -3.073 7.502 1.00 0.40 C ATOM 107 C LYS A 8 -4.675 -3.480 6.349 1.00 0.32 C ATOM 108 O LYS A 8 -3.708 -2.793 6.029 1.00 0.39 O ATOM 109 CB LYS A 8 -6.606 -2.038 7.031 1.00 0.57 C ATOM 110 CG LYS A 8 -7.843 -2.633 6.382 1.00 0.84 C ATOM 111 CD LYS A 8 -8.766 -3.276 7.403 1.00 0.84 C ATOM 112 CE LYS A 8 -10.019 -3.827 6.742 1.00 1.38 C ATOM 113 NZ LYS A 8 -10.967 -4.406 7.730 1.00 1.76 N ATOM 0 H LYS A 8 -4.098 -1.820 8.277 1.00 0.35 H new ATOM 0 HA LYS A 8 -6.107 -3.954 7.865 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -6.913 -1.435 7.885 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -6.127 -1.364 6.321 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -8.383 -1.852 5.846 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.543 -3.377 5.644 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -8.240 -4.080 7.917 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -9.044 -2.542 8.159 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -10.516 -3.030 6.188 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -9.739 -4.592 6.018 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -11.806 -4.769 7.234 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -10.503 -5.184 8.241 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -11.256 -3.671 8.406 1.00 1.76 H new ATOM 127 N THR A 9 -4.968 -4.612 5.758 1.00 0.33 N ATOM 128 CA THR A 9 -4.233 -5.088 4.601 1.00 0.29 C ATOM 129 C THR A 9 -5.157 -5.885 3.700 1.00 0.32 C ATOM 130 O THR A 9 -5.618 -6.968 4.063 1.00 0.47 O ATOM 131 CB THR A 9 -3.017 -5.946 5.009 1.00 0.33 C ATOM 132 OG1 THR A 9 -2.090 -5.153 5.760 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.313 -6.522 3.786 1.00 0.36 C ATOM 0 H THR A 9 -5.720 -5.232 6.061 1.00 0.33 H new ATOM 0 HA THR A 9 -3.855 -4.219 4.062 1.00 0.29 H new ATOM 0 HB THR A 9 -3.379 -6.772 5.621 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.321 -5.704 6.017 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.461 -7.122 4.106 1.00 0.36 H new ATOM 0 HG22 THR A 9 -3.008 -7.149 3.227 1.00 0.36 H new ATOM 0 HG23 THR A 9 -1.966 -5.708 3.149 1.00 0.36 H new ATOM 141 N TYR A 10 -5.440 -5.340 2.531 1.00 0.26 N ATOM 142 CA TYR A 10 -6.345 -5.991 1.608 1.00 0.28 C ATOM 143 C TYR A 10 -5.574 -6.950 0.721 1.00 0.26 C ATOM 144 O TYR A 10 -4.579 -6.568 0.099 1.00 0.31 O ATOM 145 CB TYR A 10 -7.079 -4.973 0.725 1.00 0.32 C ATOM 146 CG TYR A 10 -7.613 -3.762 1.456 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.441 -3.917 2.557 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.297 -2.472 1.054 1.00 0.36 C ATOM 149 CE1 TYR A 10 -8.944 -2.832 3.240 1.00 0.42 C ATOM 150 CE2 TYR A 10 -7.795 -1.372 1.733 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.571 -1.508 2.777 1.00 0.34 C ATOM 152 OH TYR A 10 -9.112 -0.467 3.508 1.00 0.35 O ATOM 0 H TYR A 10 -5.058 -4.454 2.202 1.00 0.26 H new ATOM 0 HA TYR A 10 -7.084 -6.534 2.197 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.399 -4.636 -0.057 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -7.910 -5.476 0.230 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -8.698 -4.913 2.887 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.654 -2.323 0.199 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -9.595 -2.962 4.092 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.537 -0.380 1.393 1.00 0.35 H new ATOM 0 HH TYR A 10 -8.812 0.387 3.133 1.00 0.35 H new ATOM 162 N ASP A 11 -6.012 -8.196 0.688 1.00 0.29 N ATOM 163 CA ASP A 11 -5.467 -9.155 -0.253 1.00 0.31 C ATOM 164 C ASP A 11 -5.936 -8.786 -1.645 1.00 0.29 C ATOM 165 O ASP A 11 -7.138 -8.812 -1.925 1.00 0.33 O ATOM 166 CB ASP A 11 -5.942 -10.569 0.055 1.00 0.41 C ATOM 167 CG ASP A 11 -4.815 -11.555 0.265 1.00 1.11 C ATOM 168 OD1 ASP A 11 -4.232 -12.020 -0.739 1.00 1.55 O ATOM 169 OD2 ASP A 11 -4.523 -11.892 1.430 1.00 1.75 O ATOM 0 H ASP A 11 -6.740 -8.565 1.299 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.380 -9.130 -0.179 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -6.565 -10.547 0.949 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -6.571 -10.918 -0.764 1.00 0.41 H new ATOM 174 N LEU A 12 -5.010 -8.428 -2.507 1.00 0.27 N ATOM 175 CA LEU A 12 -5.357 -8.070 -3.864 1.00 0.28 C ATOM 176 C LEU A 12 -5.543 -9.322 -4.706 1.00 0.31 C ATOM 177 O LEU A 12 -4.793 -10.289 -4.562 1.00 0.35 O ATOM 178 CB LEU A 12 -4.284 -7.158 -4.474 1.00 0.30 C ATOM 179 CG LEU A 12 -4.520 -5.653 -4.294 1.00 0.38 C ATOM 180 CD1 LEU A 12 -5.959 -5.294 -4.631 1.00 0.84 C ATOM 181 CD2 LEU A 12 -4.171 -5.202 -2.885 1.00 0.67 C ATOM 0 H LEU A 12 -4.014 -8.377 -2.293 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.298 -7.520 -3.849 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.321 -7.413 -4.032 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.212 -7.372 -5.540 1.00 0.30 H new ATOM 0 HG LEU A 12 -3.860 -5.127 -4.984 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -6.108 -4.222 -4.497 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.168 -5.563 -5.666 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.634 -5.839 -3.971 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -4.350 -4.131 -2.791 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.792 -5.738 -2.167 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -3.121 -5.414 -2.685 1.00 0.67 H new ATOM 193 N GLN A 13 -6.552 -9.298 -5.575 1.00 0.39 N ATOM 194 CA GLN A 13 -6.847 -10.424 -6.471 1.00 0.48 C ATOM 195 C GLN A 13 -5.637 -10.774 -7.333 1.00 0.51 C ATOM 196 O GLN A 13 -5.507 -11.896 -7.825 1.00 0.61 O ATOM 197 CB GLN A 13 -8.031 -10.079 -7.376 1.00 0.66 C ATOM 198 CG GLN A 13 -9.345 -9.877 -6.634 1.00 0.90 C ATOM 199 CD GLN A 13 -9.893 -11.147 -6.009 1.00 0.94 C ATOM 200 OE1 GLN A 13 -9.148 -12.048 -5.623 1.00 1.77 O ATOM 201 NE2 GLN A 13 -11.210 -11.228 -5.914 1.00 1.12 N ATOM 0 H GLN A 13 -7.186 -8.506 -5.681 1.00 0.39 H new ATOM 0 HA GLN A 13 -7.095 -11.287 -5.853 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -7.797 -9.171 -7.931 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -8.159 -10.876 -8.108 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -9.200 -9.131 -5.853 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -10.085 -9.474 -7.326 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -11.793 -10.460 -6.245 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -11.642 -12.059 -5.509 1.00 1.12 H new ATOM 210 N ASP A 14 -4.765 -9.794 -7.503 1.00 0.54 N ATOM 211 CA ASP A 14 -3.536 -9.953 -8.267 1.00 0.71 C ATOM 212 C ASP A 14 -2.575 -10.905 -7.567 1.00 0.68 C ATOM 213 O ASP A 14 -1.757 -11.567 -8.206 1.00 0.90 O ATOM 214 CB ASP A 14 -2.887 -8.580 -8.450 1.00 0.87 C ATOM 215 CG ASP A 14 -1.468 -8.654 -8.984 1.00 1.26 C ATOM 216 OD1 ASP A 14 -1.297 -8.761 -10.219 1.00 1.84 O ATOM 217 OD2 ASP A 14 -0.520 -8.624 -8.175 1.00 1.58 O ATOM 0 H ASP A 14 -4.889 -8.860 -7.113 1.00 0.54 H new ATOM 0 HA ASP A 14 -3.774 -10.383 -9.240 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -3.495 -7.987 -9.133 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -2.881 -8.058 -7.493 1.00 0.87 H new ATOM 222 N GLY A 15 -2.697 -10.989 -6.256 1.00 0.51 N ATOM 223 CA GLY A 15 -1.766 -11.777 -5.478 1.00 0.60 C ATOM 224 C GLY A 15 -0.908 -10.897 -4.602 1.00 0.50 C ATOM 225 O GLY A 15 -0.242 -11.371 -3.681 1.00 0.68 O ATOM 0 H GLY A 15 -3.425 -10.525 -5.713 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -2.314 -12.487 -4.859 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -1.131 -12.360 -6.146 1.00 0.60 H new ATOM 229 N SER A 16 -0.922 -9.608 -4.904 1.00 0.37 N ATOM 230 CA SER A 16 -0.228 -8.624 -4.098 1.00 0.31 C ATOM 231 C SER A 16 -1.083 -8.243 -2.891 1.00 0.23 C ATOM 232 O SER A 16 -2.175 -8.779 -2.697 1.00 0.26 O ATOM 233 CB SER A 16 0.095 -7.389 -4.940 1.00 0.41 C ATOM 234 OG SER A 16 0.859 -7.740 -6.083 1.00 0.91 O ATOM 0 H SER A 16 -1.412 -9.219 -5.710 1.00 0.37 H new ATOM 0 HA SER A 16 0.708 -9.052 -3.740 1.00 0.31 H new ATOM 0 HB2 SER A 16 -0.830 -6.904 -5.251 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.646 -6.667 -4.337 1.00 0.41 H new ATOM 0 HG SER A 16 0.267 -7.822 -6.860 1.00 0.91 H new ATOM 240 N LYS A 17 -0.589 -7.322 -2.085 1.00 0.21 N ATOM 241 CA LYS A 17 -1.280 -6.909 -0.874 1.00 0.22 C ATOM 242 C LYS A 17 -1.031 -5.435 -0.603 1.00 0.28 C ATOM 243 O LYS A 17 0.096 -4.963 -0.706 1.00 0.52 O ATOM 244 CB LYS A 17 -0.778 -7.707 0.323 1.00 0.28 C ATOM 245 CG LYS A 17 -1.479 -9.036 0.547 1.00 0.66 C ATOM 246 CD LYS A 17 -0.927 -9.737 1.780 1.00 0.84 C ATOM 247 CE LYS A 17 -1.779 -10.928 2.177 1.00 1.06 C ATOM 248 NZ LYS A 17 -1.835 -11.971 1.114 1.00 1.30 N ATOM 0 H LYS A 17 0.296 -6.841 -2.248 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.346 -7.088 -1.018 1.00 0.22 H new ATOM 0 HB2 LYS A 17 0.288 -7.893 0.196 1.00 0.28 H new ATOM 0 HB3 LYS A 17 -0.891 -7.098 1.220 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -2.550 -8.872 0.665 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -1.349 -9.673 -0.328 1.00 0.66 H new ATOM 0 HD2 LYS A 17 0.093 -10.068 1.584 1.00 0.84 H new ATOM 0 HD3 LYS A 17 -0.879 -9.031 2.609 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -1.380 -11.367 3.091 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -2.790 -10.588 2.401 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -2.771 -12.425 1.122 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -1.672 -11.530 0.186 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -1.102 -12.687 1.291 1.00 1.30 H new ATOM 262 N VAL A 18 -2.061 -4.707 -0.236 1.00 0.20 N ATOM 263 CA VAL A 18 -1.875 -3.325 0.145 1.00 0.23 C ATOM 264 C VAL A 18 -1.975 -3.204 1.662 1.00 0.21 C ATOM 265 O VAL A 18 -2.971 -3.603 2.265 1.00 0.25 O ATOM 266 CB VAL A 18 -2.890 -2.391 -0.556 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.323 -2.769 -0.233 1.00 0.31 C ATOM 268 CG2 VAL A 18 -2.622 -0.940 -0.204 1.00 0.34 C ATOM 0 H VAL A 18 -3.023 -5.042 -0.193 1.00 0.20 H new ATOM 0 HA VAL A 18 -0.884 -3.007 -0.179 1.00 0.23 H new ATOM 0 HB VAL A 18 -2.756 -2.515 -1.631 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.003 -2.088 -0.745 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.514 -3.790 -0.564 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.484 -2.701 0.843 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -3.348 -0.303 -0.709 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -2.708 -0.805 0.874 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -1.616 -0.668 -0.524 1.00 0.34 H new ATOM 278 N HIS A 19 -0.926 -2.685 2.283 1.00 0.22 N ATOM 279 CA HIS A 19 -0.906 -2.563 3.732 1.00 0.22 C ATOM 280 C HIS A 19 -1.287 -1.144 4.096 1.00 0.23 C ATOM 281 O HIS A 19 -0.471 -0.231 4.015 1.00 0.31 O ATOM 282 CB HIS A 19 0.478 -2.876 4.332 1.00 0.29 C ATOM 283 CG HIS A 19 1.285 -3.910 3.604 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.973 -5.256 3.571 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.424 -3.774 2.889 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.892 -5.902 2.867 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.785 -5.024 2.444 1.00 0.39 N ATOM 0 H HIS A 19 -0.087 -2.345 1.813 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.611 -3.287 4.140 1.00 0.22 H new ATOM 0 HB2 HIS A 19 1.055 -1.952 4.369 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.341 -3.208 5.361 1.00 0.29 H new ATOM 0 HD2 HIS A 19 2.954 -2.852 2.701 1.00 0.32 H new ATOM 0 HE1 HIS A 19 1.908 -6.964 2.672 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.607 -5.239 1.880 1.00 0.39 H new ATOM 296 N VAL A 20 -2.526 -0.965 4.485 1.00 0.20 N ATOM 297 CA VAL A 20 -3.064 0.352 4.740 1.00 0.27 C ATOM 298 C VAL A 20 -2.647 0.812 6.134 1.00 0.29 C ATOM 299 O VAL A 20 -2.840 0.096 7.120 1.00 0.35 O ATOM 300 CB VAL A 20 -4.597 0.347 4.626 1.00 0.35 C ATOM 301 CG1 VAL A 20 -5.100 1.734 4.308 1.00 0.57 C ATOM 302 CG2 VAL A 20 -5.052 -0.633 3.556 1.00 0.73 C ATOM 0 H VAL A 20 -3.190 -1.725 4.634 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.668 1.042 3.994 1.00 0.27 H new ATOM 0 HB VAL A 20 -5.012 0.031 5.583 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -6.187 1.718 4.230 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -4.804 2.419 5.102 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.673 2.068 3.362 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -6.140 -0.622 3.491 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.628 -0.344 2.594 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.715 -1.637 3.815 1.00 0.73 H new ATOM 312 N PHE A 21 -2.065 1.995 6.206 1.00 0.34 N ATOM 313 CA PHE A 21 -1.486 2.481 7.446 1.00 0.41 C ATOM 314 C PHE A 21 -2.446 3.402 8.180 1.00 0.50 C ATOM 315 O PHE A 21 -3.334 4.012 7.581 1.00 0.57 O ATOM 316 CB PHE A 21 -0.173 3.217 7.169 1.00 0.46 C ATOM 317 CG PHE A 21 0.808 2.411 6.372 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.470 1.344 6.950 1.00 0.46 C ATOM 319 CD2 PHE A 21 1.065 2.715 5.046 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.370 0.599 6.222 1.00 0.50 C ATOM 321 CE2 PHE A 21 1.965 1.972 4.313 1.00 0.49 C ATOM 322 CZ PHE A 21 2.626 0.929 4.897 1.00 0.52 C ATOM 0 H PHE A 21 -1.980 2.638 5.419 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.288 1.617 8.080 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -0.390 4.142 6.635 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.285 3.497 8.118 1.00 0.46 H new ATOM 0 HD1 PHE A 21 1.279 1.092 7.983 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.554 3.545 4.580 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.875 -0.239 6.679 1.00 0.50 H new ATOM 0 HE2 PHE A 21 2.148 2.214 3.277 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.348 0.361 4.329 1.00 0.52 H new ATOM 332 N LYS A 22 -2.230 3.514 9.484 1.00 0.56 N ATOM 333 CA LYS A 22 -3.029 4.373 10.354 1.00 0.69 C ATOM 334 C LYS A 22 -2.750 5.850 10.083 1.00 0.82 C ATOM 335 O LYS A 22 -3.270 6.730 10.771 1.00 1.03 O ATOM 336 CB LYS A 22 -2.702 4.053 11.812 1.00 0.78 C ATOM 337 CG LYS A 22 -3.041 2.628 12.218 1.00 0.90 C ATOM 338 CD LYS A 22 -2.363 2.237 13.523 1.00 1.14 C ATOM 339 CE LYS A 22 -2.743 3.173 14.659 1.00 1.17 C ATOM 340 NZ LYS A 22 -4.178 3.060 15.032 1.00 1.77 N ATOM 0 H LYS A 22 -1.491 3.009 9.973 1.00 0.56 H new ATOM 0 HA LYS A 22 -4.083 4.184 10.152 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -1.640 4.227 11.983 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -3.246 4.744 12.457 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -4.121 2.527 12.325 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -2.734 1.942 11.429 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -2.640 1.216 13.785 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -1.281 2.249 13.389 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -2.126 2.952 15.530 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -2.526 4.201 14.367 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 -4.376 3.680 15.843 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 -4.770 3.345 14.226 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -4.394 2.075 15.288 1.00 1.77 H new ATOM 354 N ASP A 23 -1.920 6.112 9.086 1.00 0.84 N ATOM 355 CA ASP A 23 -1.555 7.475 8.724 1.00 1.06 C ATOM 356 C ASP A 23 -2.458 7.985 7.603 1.00 1.15 C ATOM 357 O ASP A 23 -2.386 9.147 7.207 1.00 1.40 O ATOM 358 CB ASP A 23 -0.089 7.519 8.293 1.00 1.14 C ATOM 359 CG ASP A 23 0.443 8.931 8.159 1.00 1.26 C ATOM 360 OD1 ASP A 23 0.449 9.660 9.165 1.00 1.41 O ATOM 361 OD2 ASP A 23 0.840 9.325 7.041 1.00 1.83 O ATOM 0 H ASP A 23 -1.483 5.394 8.508 1.00 0.84 H new ATOM 0 HA ASP A 23 -1.687 8.122 9.591 1.00 1.06 H new ATOM 0 HB2 ASP A 23 0.515 6.976 9.020 1.00 1.14 H new ATOM 0 HB3 ASP A 23 0.020 7.003 7.339 1.00 1.14 H new ATOM 366 N GLY A 24 -3.306 7.098 7.089 1.00 1.05 N ATOM 367 CA GLY A 24 -4.250 7.483 6.053 1.00 1.21 C ATOM 368 C GLY A 24 -3.798 7.080 4.664 1.00 1.09 C ATOM 369 O GLY A 24 -4.508 7.303 3.684 1.00 1.27 O ATOM 0 H GLY A 24 -3.357 6.119 7.371 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -5.217 7.026 6.262 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -4.395 8.563 6.083 1.00 1.21 H new ATOM 373 N LYS A 25 -2.615 6.490 4.575 1.00 0.85 N ATOM 374 CA LYS A 25 -2.085 6.049 3.301 1.00 0.76 C ATOM 375 C LYS A 25 -2.134 4.538 3.215 1.00 0.55 C ATOM 376 O LYS A 25 -2.352 3.859 4.217 1.00 0.49 O ATOM 377 CB LYS A 25 -0.647 6.527 3.096 1.00 0.92 C ATOM 378 CG LYS A 25 -0.500 8.040 3.037 1.00 1.38 C ATOM 379 CD LYS A 25 -0.648 8.695 4.400 1.00 1.95 C ATOM 380 CE LYS A 25 -0.589 10.210 4.297 1.00 2.74 C ATOM 381 NZ LYS A 25 -0.716 10.861 5.627 1.00 3.23 N ATOM 0 H LYS A 25 -2.006 6.307 5.373 1.00 0.85 H new ATOM 0 HA LYS A 25 -2.703 6.483 2.516 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -0.028 6.144 3.907 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -0.261 6.098 2.171 1.00 0.92 H new ATOM 0 HG2 LYS A 25 0.476 8.291 2.622 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -1.249 8.448 2.359 1.00 1.38 H new ATOM 0 HD2 LYS A 25 -1.596 8.396 4.848 1.00 1.95 H new ATOM 0 HD3 LYS A 25 0.143 8.343 5.062 1.00 1.95 H new ATOM 0 HE2 LYS A 25 0.353 10.506 3.836 1.00 2.74 H new ATOM 0 HE3 LYS A 25 -1.388 10.561 3.643 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 -0.790 11.891 5.504 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 -1.568 10.507 6.107 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 0.122 10.641 6.203 1.00 3.23 H new ATOM 395 N MET A 26 -1.920 4.016 2.023 1.00 0.53 N ATOM 396 CA MET A 26 -1.991 2.583 1.806 1.00 0.43 C ATOM 397 C MET A 26 -0.713 2.092 1.149 1.00 0.50 C ATOM 398 O MET A 26 -0.384 2.494 0.032 1.00 0.90 O ATOM 399 CB MET A 26 -3.193 2.244 0.931 1.00 0.52 C ATOM 400 CG MET A 26 -4.464 2.958 1.355 1.00 0.54 C ATOM 401 SD MET A 26 -5.891 2.489 0.364 1.00 0.84 S ATOM 402 CE MET A 26 -5.208 2.701 -1.265 1.00 1.06 C ATOM 0 H MET A 26 -1.696 4.561 1.191 1.00 0.53 H new ATOM 0 HA MET A 26 -2.106 2.086 2.769 1.00 0.43 H new ATOM 0 HB2 MET A 26 -2.966 2.504 -0.103 1.00 0.52 H new ATOM 0 HB3 MET A 26 -3.362 1.168 0.959 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.667 2.737 2.403 1.00 0.54 H new ATOM 0 HG3 MET A 26 -4.313 4.035 1.279 1.00 0.54 H new ATOM 0 HE1 MET A 26 -6.016 2.839 -1.983 1.00 1.06 H new ATOM 0 HE2 MET A 26 -4.559 3.577 -1.276 1.00 1.06 H new ATOM 0 HE3 MET A 26 -4.630 1.817 -1.535 1.00 1.06 H new ATOM 412 N GLY A 27 -0.011 1.214 1.840 1.00 0.39 N ATOM 413 CA GLY A 27 1.257 0.728 1.357 1.00 0.45 C ATOM 414 C GLY A 27 1.107 -0.328 0.296 1.00 0.37 C ATOM 415 O GLY A 27 0.844 -1.491 0.600 1.00 0.42 O ATOM 0 H GLY A 27 -0.302 0.826 2.737 1.00 0.39 H new ATOM 0 HA2 GLY A 27 1.832 1.562 0.955 1.00 0.45 H new ATOM 0 HA3 GLY A 27 1.827 0.320 2.192 1.00 0.45 H new ATOM 419 N MET A 28 1.257 0.079 -0.951 1.00 0.45 N ATOM 420 CA MET A 28 1.196 -0.853 -2.055 1.00 0.48 C ATOM 421 C MET A 28 2.492 -1.645 -2.137 1.00 0.46 C ATOM 422 O MET A 28 3.560 -1.086 -2.374 1.00 0.57 O ATOM 423 CB MET A 28 0.948 -0.118 -3.371 1.00 0.62 C ATOM 424 CG MET A 28 0.925 -1.042 -4.570 1.00 0.73 C ATOM 425 SD MET A 28 -0.704 -1.730 -4.943 1.00 0.76 S ATOM 426 CE MET A 28 -1.228 -2.423 -3.375 1.00 0.41 C ATOM 0 H MET A 28 1.422 1.049 -1.222 1.00 0.45 H new ATOM 0 HA MET A 28 0.366 -1.539 -1.883 1.00 0.48 H new ATOM 0 HB2 MET A 28 -0.002 0.413 -3.311 1.00 0.62 H new ATOM 0 HB3 MET A 28 1.725 0.633 -3.513 1.00 0.62 H new ATOM 0 HG2 MET A 28 1.285 -0.496 -5.442 1.00 0.73 H new ATOM 0 HG3 MET A 28 1.622 -1.862 -4.397 1.00 0.73 H new ATOM 0 HE1 MET A 28 -2.126 -3.023 -3.524 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.434 -3.052 -2.972 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.443 -1.616 -2.674 1.00 0.41 H new ATOM 436 N GLU A 29 2.378 -2.945 -1.926 1.00 0.41 N ATOM 437 CA GLU A 29 3.523 -3.832 -1.909 1.00 0.45 C ATOM 438 C GLU A 29 3.049 -5.199 -2.360 1.00 0.50 C ATOM 439 O GLU A 29 1.858 -5.394 -2.604 1.00 0.80 O ATOM 440 CB GLU A 29 4.068 -3.900 -0.475 1.00 0.52 C ATOM 441 CG GLU A 29 5.471 -4.440 -0.319 1.00 0.90 C ATOM 442 CD GLU A 29 5.935 -4.311 1.119 1.00 1.66 C ATOM 443 OE1 GLU A 29 5.338 -4.977 1.993 1.00 2.22 O ATOM 444 OE2 GLU A 29 6.884 -3.546 1.384 1.00 2.06 O ATOM 0 H GLU A 29 1.487 -3.413 -1.762 1.00 0.41 H new ATOM 0 HA GLU A 29 4.315 -3.479 -2.570 1.00 0.45 H new ATOM 0 HB2 GLU A 29 4.038 -2.897 -0.049 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.395 -4.519 0.118 1.00 0.52 H new ATOM 0 HG2 GLU A 29 5.500 -5.486 -0.624 1.00 0.90 H new ATOM 0 HG3 GLU A 29 6.151 -3.898 -0.976 1.00 0.90 H new ATOM 451 N ASN A 30 3.946 -6.142 -2.508 1.00 0.49 N ATOM 452 CA ASN A 30 3.511 -7.500 -2.707 1.00 0.57 C ATOM 453 C ASN A 30 3.431 -8.171 -1.346 1.00 0.57 C ATOM 454 O ASN A 30 3.861 -7.595 -0.347 1.00 0.72 O ATOM 455 CB ASN A 30 4.402 -8.263 -3.694 1.00 0.74 C ATOM 456 CG ASN A 30 5.840 -8.451 -3.241 1.00 0.87 C ATOM 457 OD1 ASN A 30 6.145 -8.487 -2.053 1.00 1.56 O ATOM 458 ND2 ASN A 30 6.736 -8.591 -4.200 1.00 1.08 N ATOM 0 H ASN A 30 4.956 -6.000 -2.495 1.00 0.49 H new ATOM 0 HA ASN A 30 2.524 -7.505 -3.170 1.00 0.57 H new ATOM 0 HB2 ASN A 30 3.962 -9.244 -3.876 1.00 0.74 H new ATOM 0 HB3 ASN A 30 4.402 -7.733 -4.646 1.00 0.74 H new ATOM 0 HD21 ASN A 30 7.718 -8.735 -3.964 1.00 1.08 H new ATOM 0 HD22 ASN A 30 6.447 -8.556 -5.177 1.00 1.08 H new ATOM 465 N LYS A 31 2.873 -9.363 -1.286 1.00 0.60 N ATOM 466 CA LYS A 31 2.604 -9.995 0.000 1.00 0.67 C ATOM 467 C LYS A 31 3.887 -10.421 0.708 1.00 0.81 C ATOM 468 O LYS A 31 3.873 -10.725 1.898 1.00 0.99 O ATOM 469 CB LYS A 31 1.648 -11.172 -0.189 1.00 0.82 C ATOM 470 CG LYS A 31 2.074 -12.148 -1.270 1.00 0.89 C ATOM 471 CD LYS A 31 3.024 -13.197 -0.741 1.00 1.58 C ATOM 472 CE LYS A 31 3.391 -14.197 -1.826 1.00 2.00 C ATOM 473 NZ LYS A 31 2.194 -14.699 -2.551 1.00 2.72 N ATOM 0 H LYS A 31 2.598 -9.913 -2.100 1.00 0.60 H new ATOM 0 HA LYS A 31 2.127 -9.259 0.647 1.00 0.67 H new ATOM 0 HB2 LYS A 31 1.558 -11.709 0.755 1.00 0.82 H new ATOM 0 HB3 LYS A 31 0.658 -10.787 -0.432 1.00 0.82 H new ATOM 0 HG2 LYS A 31 1.192 -12.634 -1.688 1.00 0.89 H new ATOM 0 HG3 LYS A 31 2.552 -11.602 -2.083 1.00 0.89 H new ATOM 0 HD2 LYS A 31 3.927 -12.717 -0.363 1.00 1.58 H new ATOM 0 HD3 LYS A 31 2.565 -13.718 0.099 1.00 1.58 H new ATOM 0 HE2 LYS A 31 4.074 -13.728 -2.535 1.00 2.00 H new ATOM 0 HE3 LYS A 31 3.923 -15.037 -1.379 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 2.383 -15.656 -2.912 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 1.382 -14.728 -1.902 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 1.979 -14.065 -3.347 1.00 2.72 H new ATOM 487 N PHE A 32 4.989 -10.437 -0.025 1.00 0.88 N ATOM 488 CA PHE A 32 6.286 -10.765 0.557 1.00 1.15 C ATOM 489 C PHE A 32 6.986 -9.542 1.136 1.00 1.25 C ATOM 490 O PHE A 32 7.905 -9.680 1.947 1.00 1.58 O ATOM 491 CB PHE A 32 7.193 -11.430 -0.478 1.00 1.33 C ATOM 492 CG PHE A 32 6.892 -12.883 -0.671 1.00 1.42 C ATOM 493 CD1 PHE A 32 6.422 -13.640 0.388 1.00 1.57 C ATOM 494 CD2 PHE A 32 7.070 -13.489 -1.902 1.00 1.55 C ATOM 495 CE1 PHE A 32 6.133 -14.976 0.226 1.00 1.72 C ATOM 496 CE2 PHE A 32 6.781 -14.828 -2.072 1.00 1.79 C ATOM 497 CZ PHE A 32 6.311 -15.572 -1.006 1.00 1.84 C ATOM 0 H PHE A 32 5.014 -10.227 -1.023 1.00 0.88 H new ATOM 0 HA PHE A 32 6.094 -11.460 1.374 1.00 1.15 H new ATOM 0 HB2 PHE A 32 7.087 -10.913 -1.432 1.00 1.33 H new ATOM 0 HB3 PHE A 32 8.232 -11.318 -0.168 1.00 1.33 H new ATOM 0 HD1 PHE A 32 6.280 -13.177 1.353 1.00 1.57 H new ATOM 0 HD2 PHE A 32 7.438 -12.910 -2.736 1.00 1.55 H new ATOM 0 HE1 PHE A 32 5.768 -15.556 1.061 1.00 1.72 H new ATOM 0 HE2 PHE A 32 6.922 -15.294 -3.036 1.00 1.79 H new ATOM 0 HZ PHE A 32 6.083 -16.620 -1.137 1.00 1.84 H new ATOM 507 N GLY A 33 6.562 -8.352 0.731 1.00 1.02 N ATOM 508 CA GLY A 33 7.240 -7.152 1.163 1.00 1.13 C ATOM 509 C GLY A 33 8.466 -6.885 0.324 1.00 1.18 C ATOM 510 O GLY A 33 9.519 -6.503 0.839 1.00 1.33 O ATOM 0 H GLY A 33 5.764 -8.199 0.114 1.00 1.02 H new ATOM 0 HA2 GLY A 33 6.559 -6.303 1.097 1.00 1.13 H new ATOM 0 HA3 GLY A 33 7.527 -7.250 2.210 1.00 1.13 H new ATOM 514 N LYS A 34 8.335 -7.123 -0.969 1.00 1.09 N ATOM 515 CA LYS A 34 9.414 -6.884 -1.905 1.00 1.16 C ATOM 516 C LYS A 34 9.064 -5.677 -2.767 1.00 1.09 C ATOM 517 O LYS A 34 7.932 -5.198 -2.723 1.00 1.06 O ATOM 518 CB LYS A 34 9.638 -8.127 -2.775 1.00 1.21 C ATOM 519 CG LYS A 34 11.037 -8.242 -3.366 1.00 1.70 C ATOM 520 CD LYS A 34 12.035 -8.835 -2.373 1.00 1.87 C ATOM 521 CE LYS A 34 12.293 -7.916 -1.192 1.00 1.99 C ATOM 522 NZ LYS A 34 13.344 -8.453 -0.290 1.00 2.39 N ATOM 0 H LYS A 34 7.482 -7.485 -1.396 1.00 1.09 H new ATOM 0 HA LYS A 34 10.337 -6.680 -1.363 1.00 1.16 H new ATOM 0 HB2 LYS A 34 9.437 -9.015 -2.176 1.00 1.21 H new ATOM 0 HB3 LYS A 34 8.913 -8.120 -3.589 1.00 1.21 H new ATOM 0 HG2 LYS A 34 11.002 -8.865 -4.260 1.00 1.70 H new ATOM 0 HG3 LYS A 34 11.380 -7.256 -3.678 1.00 1.70 H new ATOM 0 HD2 LYS A 34 11.658 -9.791 -2.010 1.00 1.87 H new ATOM 0 HD3 LYS A 34 12.976 -9.037 -2.885 1.00 1.87 H new ATOM 0 HE2 LYS A 34 12.594 -6.934 -1.556 1.00 1.99 H new ATOM 0 HE3 LYS A 34 11.369 -7.778 -0.631 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 13.490 -7.796 0.503 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 13.046 -9.379 0.078 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 14.233 -8.560 -0.818 1.00 2.39 H new ATOM 536 N SER A 35 10.027 -5.196 -3.543 1.00 1.24 N ATOM 537 CA SER A 35 9.837 -4.013 -4.373 1.00 1.24 C ATOM 538 C SER A 35 8.688 -4.196 -5.366 1.00 1.03 C ATOM 539 O SER A 35 8.843 -4.833 -6.410 1.00 1.11 O ATOM 540 CB SER A 35 11.130 -3.691 -5.122 1.00 1.52 C ATOM 541 OG SER A 35 12.219 -3.579 -4.220 1.00 2.05 O ATOM 0 H SER A 35 10.956 -5.611 -3.615 1.00 1.24 H new ATOM 0 HA SER A 35 9.578 -3.183 -3.716 1.00 1.24 H new ATOM 0 HB2 SER A 35 11.336 -4.472 -5.853 1.00 1.52 H new ATOM 0 HB3 SER A 35 11.013 -2.759 -5.675 1.00 1.52 H new ATOM 0 HG SER A 35 13.037 -3.374 -4.719 1.00 2.05 H new ATOM 547 N MET A 36 7.531 -3.653 -5.022 1.00 0.86 N ATOM 548 CA MET A 36 6.377 -3.697 -5.896 1.00 0.70 C ATOM 549 C MET A 36 5.768 -2.307 -5.991 1.00 0.69 C ATOM 550 O MET A 36 5.555 -1.641 -4.979 1.00 0.94 O ATOM 551 CB MET A 36 5.354 -4.706 -5.365 1.00 0.58 C ATOM 552 CG MET A 36 4.466 -5.300 -6.444 1.00 0.87 C ATOM 553 SD MET A 36 3.116 -4.222 -6.966 1.00 0.90 S ATOM 554 CE MET A 36 2.049 -4.322 -5.533 1.00 0.45 C ATOM 0 H MET A 36 7.369 -3.174 -4.136 1.00 0.86 H new ATOM 0 HA MET A 36 6.682 -4.018 -6.892 1.00 0.70 H new ATOM 0 HB2 MET A 36 5.882 -5.513 -4.857 1.00 0.58 H new ATOM 0 HB3 MET A 36 4.727 -4.216 -4.620 1.00 0.58 H new ATOM 0 HG2 MET A 36 5.080 -5.542 -7.312 1.00 0.87 H new ATOM 0 HG3 MET A 36 4.047 -6.238 -6.079 1.00 0.87 H new ATOM 0 HE1 MET A 36 1.078 -3.889 -5.772 1.00 0.45 H new ATOM 0 HE2 MET A 36 1.921 -5.366 -5.247 1.00 0.45 H new ATOM 0 HE3 MET A 36 2.498 -3.772 -4.706 1.00 0.45 H new ATOM 564 N ASN A 37 5.507 -1.871 -7.208 1.00 0.61 N ATOM 565 CA ASN A 37 5.056 -0.512 -7.447 1.00 0.63 C ATOM 566 C ASN A 37 3.867 -0.485 -8.394 1.00 0.51 C ATOM 567 O ASN A 37 3.832 -1.199 -9.400 1.00 0.64 O ATOM 568 CB ASN A 37 6.206 0.337 -8.002 1.00 0.87 C ATOM 569 CG ASN A 37 7.020 -0.400 -9.051 1.00 1.13 C ATOM 570 OD1 ASN A 37 6.748 -0.314 -10.248 1.00 1.92 O ATOM 571 ND2 ASN A 37 8.022 -1.140 -8.599 1.00 1.15 N ATOM 0 H ASN A 37 5.600 -2.440 -8.050 1.00 0.61 H new ATOM 0 HA ASN A 37 4.733 -0.089 -6.496 1.00 0.63 H new ATOM 0 HB2 ASN A 37 5.801 1.251 -8.437 1.00 0.87 H new ATOM 0 HB3 ASN A 37 6.860 0.636 -7.183 1.00 0.87 H new ATOM 0 HD21 ASN A 37 8.602 -1.666 -9.252 1.00 1.15 H new ATOM 0 HD22 ASN A 37 8.213 -1.183 -7.598 1.00 1.15 H new ATOM 578 N MET A 38 2.891 0.337 -8.046 1.00 0.50 N ATOM 579 CA MET A 38 1.696 0.506 -8.855 1.00 0.52 C ATOM 580 C MET A 38 1.516 1.970 -9.224 1.00 0.58 C ATOM 581 O MET A 38 1.540 2.839 -8.352 1.00 0.63 O ATOM 582 CB MET A 38 0.454 0.006 -8.106 1.00 0.54 C ATOM 583 CG MET A 38 -0.850 0.560 -8.665 1.00 0.74 C ATOM 584 SD MET A 38 -2.322 -0.159 -7.912 1.00 0.73 S ATOM 585 CE MET A 38 -2.181 -1.854 -8.476 1.00 0.76 C ATOM 0 H MET A 38 2.904 0.904 -7.198 1.00 0.50 H new ATOM 0 HA MET A 38 1.816 -0.084 -9.764 1.00 0.52 H new ATOM 0 HB2 MET A 38 0.426 -1.083 -8.149 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.537 0.282 -7.055 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.868 1.640 -8.519 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.879 0.383 -9.740 1.00 0.74 H new ATOM 0 HE1 MET A 38 -3.066 -2.120 -9.055 1.00 0.76 H new ATOM 0 HE2 MET A 38 -1.294 -1.957 -9.101 1.00 0.76 H new ATOM 0 HE3 MET A 38 -2.098 -2.518 -7.616 1.00 0.76 H new ATOM 595 N PRO A 39 1.360 2.266 -10.519 1.00 0.67 N ATOM 596 CA PRO A 39 1.019 3.608 -10.968 1.00 0.79 C ATOM 597 C PRO A 39 -0.390 3.980 -10.531 1.00 0.70 C ATOM 598 O PRO A 39 -1.328 3.185 -10.671 1.00 0.79 O ATOM 599 CB PRO A 39 1.112 3.526 -12.494 1.00 0.99 C ATOM 600 CG PRO A 39 0.951 2.081 -12.812 1.00 1.06 C ATOM 601 CD PRO A 39 1.517 1.327 -11.641 1.00 0.75 C ATOM 0 HA PRO A 39 1.677 4.370 -10.550 1.00 0.79 H new ATOM 0 HB2 PRO A 39 0.335 4.124 -12.970 1.00 0.99 H new ATOM 0 HB3 PRO A 39 2.069 3.905 -12.852 1.00 0.99 H new ATOM 0 HG2 PRO A 39 -0.099 1.831 -12.965 1.00 1.06 H new ATOM 0 HG3 PRO A 39 1.477 1.824 -13.731 1.00 1.06 H new ATOM 0 HD2 PRO A 39 0.977 0.397 -11.464 1.00 0.75 H new ATOM 0 HD3 PRO A 39 2.563 1.064 -11.801 1.00 0.75 H new ATOM 609 N GLU A 40 -0.528 5.170 -9.971 1.00 0.75 N ATOM 610 CA GLU A 40 -1.816 5.656 -9.504 1.00 0.81 C ATOM 611 C GLU A 40 -2.847 5.613 -10.634 1.00 0.68 C ATOM 612 O GLU A 40 -2.574 6.037 -11.759 1.00 0.79 O ATOM 613 CB GLU A 40 -1.672 7.084 -8.962 1.00 1.09 C ATOM 614 CG GLU A 40 -1.070 8.056 -9.965 1.00 1.50 C ATOM 615 CD GLU A 40 -1.003 9.477 -9.440 1.00 2.02 C ATOM 616 OE1 GLU A 40 -2.057 10.144 -9.375 1.00 2.41 O ATOM 617 OE2 GLU A 40 0.105 9.927 -9.073 1.00 2.58 O ATOM 0 H GLU A 40 0.243 5.822 -9.828 1.00 0.75 H new ATOM 0 HA GLU A 40 -2.165 5.009 -8.699 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -2.653 7.449 -8.658 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -1.048 7.064 -8.068 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -0.066 7.723 -10.229 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -1.662 8.039 -10.880 1.00 1.50 H new ATOM 624 N GLY A 41 -4.022 5.082 -10.338 1.00 0.68 N ATOM 625 CA GLY A 41 -5.068 5.000 -11.334 1.00 0.66 C ATOM 626 C GLY A 41 -5.509 3.577 -11.610 1.00 0.58 C ATOM 627 O GLY A 41 -6.442 3.352 -12.378 1.00 0.76 O ATOM 0 H GLY A 41 -4.271 4.705 -9.423 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -5.927 5.583 -11.001 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -4.716 5.452 -12.261 1.00 0.66 H new ATOM 631 N LYS A 42 -4.834 2.608 -11.005 1.00 0.50 N ATOM 632 CA LYS A 42 -5.219 1.213 -11.177 1.00 0.47 C ATOM 633 C LYS A 42 -6.343 0.834 -10.216 1.00 0.40 C ATOM 634 O LYS A 42 -6.401 1.322 -9.082 1.00 0.43 O ATOM 635 CB LYS A 42 -4.030 0.271 -10.973 1.00 0.58 C ATOM 636 CG LYS A 42 -2.987 0.339 -12.075 1.00 0.78 C ATOM 637 CD LYS A 42 -2.024 -0.835 -11.992 1.00 1.21 C ATOM 638 CE LYS A 42 -1.013 -0.809 -13.123 1.00 1.43 C ATOM 639 NZ LYS A 42 -0.086 -1.967 -13.069 1.00 2.29 N ATOM 0 H LYS A 42 -4.028 2.759 -10.399 1.00 0.50 H new ATOM 0 HA LYS A 42 -5.574 1.104 -12.202 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -3.553 0.506 -10.022 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -4.399 -0.752 -10.900 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -3.480 0.340 -13.047 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -2.432 1.274 -11.998 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -1.502 -0.811 -11.036 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -2.585 -1.769 -12.026 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -1.538 -0.810 -14.078 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -0.439 0.117 -13.075 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 0.588 -1.910 -13.859 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 0.435 -1.953 -12.169 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -0.630 -2.851 -13.141 1.00 2.29 H new ATOM 653 N VAL A 43 -7.226 -0.038 -10.681 1.00 0.42 N ATOM 654 CA VAL A 43 -8.338 -0.528 -9.879 1.00 0.41 C ATOM 655 C VAL A 43 -7.882 -1.689 -9.002 1.00 0.39 C ATOM 656 O VAL A 43 -7.584 -2.778 -9.502 1.00 0.54 O ATOM 657 CB VAL A 43 -9.509 -0.994 -10.770 1.00 0.46 C ATOM 658 CG1 VAL A 43 -10.682 -1.450 -9.919 1.00 0.50 C ATOM 659 CG2 VAL A 43 -9.934 0.114 -11.722 1.00 0.51 C ATOM 0 H VAL A 43 -7.192 -0.425 -11.624 1.00 0.42 H new ATOM 0 HA VAL A 43 -8.682 0.295 -9.253 1.00 0.41 H new ATOM 0 HB VAL A 43 -9.169 -1.842 -11.364 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -11.497 -1.774 -10.566 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -10.370 -2.280 -9.284 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -11.022 -0.624 -9.295 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -10.760 -0.235 -12.341 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -10.253 0.984 -11.148 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -9.094 0.388 -12.360 1.00 0.51 H new ATOM 669 N MET A 44 -7.795 -1.450 -7.702 1.00 0.31 N ATOM 670 CA MET A 44 -7.399 -2.490 -6.769 1.00 0.31 C ATOM 671 C MET A 44 -8.621 -3.198 -6.221 1.00 0.29 C ATOM 672 O MET A 44 -9.348 -2.654 -5.396 1.00 0.40 O ATOM 673 CB MET A 44 -6.571 -1.906 -5.631 1.00 0.39 C ATOM 674 CG MET A 44 -5.276 -1.283 -6.105 1.00 0.49 C ATOM 675 SD MET A 44 -4.228 -0.719 -4.758 1.00 0.59 S ATOM 676 CE MET A 44 -5.152 0.679 -4.141 1.00 0.69 C ATOM 0 H MET A 44 -7.993 -0.547 -7.272 1.00 0.31 H new ATOM 0 HA MET A 44 -6.785 -3.215 -7.303 1.00 0.31 H new ATOM 0 HB2 MET A 44 -7.161 -1.153 -5.109 1.00 0.39 H new ATOM 0 HB3 MET A 44 -6.348 -2.692 -4.910 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.728 -2.011 -6.703 1.00 0.49 H new ATOM 0 HG3 MET A 44 -5.503 -0.440 -6.758 1.00 0.49 H new ATOM 0 HE1 MET A 44 -4.462 1.466 -3.837 1.00 0.69 H new ATOM 0 HE2 MET A 44 -5.809 1.056 -4.925 1.00 0.69 H new ATOM 0 HE3 MET A 44 -5.750 0.370 -3.284 1.00 0.69 H new ATOM 686 N GLU A 45 -8.847 -4.403 -6.709 1.00 0.32 N ATOM 687 CA GLU A 45 -9.971 -5.206 -6.276 1.00 0.29 C ATOM 688 C GLU A 45 -9.537 -6.138 -5.151 1.00 0.27 C ATOM 689 O GLU A 45 -8.639 -6.965 -5.327 1.00 0.35 O ATOM 690 CB GLU A 45 -10.507 -6.012 -7.456 1.00 0.39 C ATOM 691 CG GLU A 45 -11.785 -6.771 -7.165 1.00 0.39 C ATOM 692 CD GLU A 45 -12.279 -7.532 -8.376 1.00 0.52 C ATOM 693 OE1 GLU A 45 -11.753 -8.631 -8.650 1.00 0.73 O ATOM 694 OE2 GLU A 45 -13.200 -7.042 -9.058 1.00 0.75 O ATOM 0 H GLU A 45 -8.259 -4.850 -7.413 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.762 -4.555 -5.904 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -10.683 -5.336 -8.293 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -9.742 -6.721 -7.774 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.615 -7.467 -6.344 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.555 -6.073 -6.836 1.00 0.39 H new ATOM 701 N THR A 46 -10.153 -5.976 -3.991 1.00 0.22 N ATOM 702 CA THR A 46 -9.852 -6.820 -2.846 1.00 0.26 C ATOM 703 C THR A 46 -10.514 -8.187 -3.016 1.00 0.31 C ATOM 704 O THR A 46 -11.235 -8.416 -3.987 1.00 0.31 O ATOM 705 CB THR A 46 -10.344 -6.176 -1.533 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.773 -6.221 -1.475 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.884 -4.729 -1.434 1.00 0.33 C ATOM 0 H THR A 46 -10.865 -5.267 -3.817 1.00 0.22 H new ATOM 0 HA THR A 46 -8.770 -6.937 -2.792 1.00 0.26 H new ATOM 0 HB THR A 46 -9.922 -6.738 -0.700 1.00 0.32 H new ATOM 0 HG1 THR A 46 -12.072 -5.961 -0.579 1.00 0.37 H new ATOM 0 HG21 THR A 46 -10.243 -4.296 -0.500 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.795 -4.691 -1.457 1.00 0.33 H new ATOM 0 HG23 THR A 46 -10.284 -4.162 -2.274 1.00 0.33 H new ATOM 715 N ARG A 47 -10.289 -9.086 -2.064 1.00 0.46 N ATOM 716 CA ARG A 47 -10.892 -10.420 -2.108 1.00 0.55 C ATOM 717 C ARG A 47 -12.417 -10.354 -1.981 1.00 0.48 C ATOM 718 O ARG A 47 -13.113 -11.338 -2.225 1.00 0.53 O ATOM 719 CB ARG A 47 -10.325 -11.304 -0.995 1.00 0.82 C ATOM 720 CG ARG A 47 -8.823 -11.499 -1.076 1.00 1.00 C ATOM 721 CD ARG A 47 -8.412 -12.167 -2.377 1.00 0.98 C ATOM 722 NE ARG A 47 -6.960 -12.267 -2.515 1.00 1.56 N ATOM 723 CZ ARG A 47 -6.343 -13.122 -3.331 1.00 2.17 C ATOM 724 NH1 ARG A 47 -7.048 -13.965 -4.074 1.00 2.46 N ATOM 725 NH2 ARG A 47 -5.018 -13.137 -3.393 1.00 3.05 N ATOM 0 H ARG A 47 -9.695 -8.919 -1.252 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.646 -10.854 -3.077 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -10.573 -10.862 -0.030 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -10.812 -12.279 -1.034 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -8.326 -10.533 -0.990 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -8.489 -12.106 -0.234 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -8.849 -13.165 -2.424 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -8.816 -11.602 -3.217 1.00 0.98 H new ATOM 0 HE ARG A 47 -6.382 -11.643 -1.951 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -8.067 -13.961 -4.023 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -6.571 -14.617 -4.697 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -4.473 -12.495 -2.817 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -4.544 -13.790 -4.017 1.00 3.05 H new ATOM 739 N ASP A 48 -12.930 -9.191 -1.598 1.00 0.45 N ATOM 740 CA ASP A 48 -14.369 -8.996 -1.462 1.00 0.50 C ATOM 741 C ASP A 48 -14.951 -8.485 -2.774 1.00 0.41 C ATOM 742 O ASP A 48 -16.167 -8.415 -2.955 1.00 0.54 O ATOM 743 CB ASP A 48 -14.656 -7.998 -0.334 1.00 0.63 C ATOM 744 CG ASP A 48 -16.134 -7.681 -0.174 1.00 1.33 C ATOM 745 OD1 ASP A 48 -16.856 -8.475 0.467 1.00 1.66 O ATOM 746 OD2 ASP A 48 -16.580 -6.636 -0.692 1.00 2.02 O ATOM 0 H ASP A 48 -12.371 -8.368 -1.376 1.00 0.45 H new ATOM 0 HA ASP A 48 -14.836 -9.950 -1.217 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -14.274 -8.401 0.604 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -14.112 -7.074 -0.529 1.00 0.63 H new ATOM 751 N GLY A 49 -14.069 -8.158 -3.704 1.00 0.30 N ATOM 752 CA GLY A 49 -14.490 -7.496 -4.913 1.00 0.34 C ATOM 753 C GLY A 49 -14.654 -6.017 -4.671 1.00 0.33 C ATOM 754 O GLY A 49 -15.509 -5.366 -5.268 1.00 0.46 O ATOM 0 H GLY A 49 -13.068 -8.341 -3.640 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -13.756 -7.663 -5.701 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.432 -7.921 -5.259 1.00 0.34 H new ATOM 758 N THR A 50 -13.839 -5.495 -3.768 1.00 0.27 N ATOM 759 CA THR A 50 -13.887 -4.091 -3.412 1.00 0.30 C ATOM 760 C THR A 50 -12.898 -3.323 -4.255 1.00 0.27 C ATOM 761 O THR A 50 -11.691 -3.531 -4.151 1.00 0.27 O ATOM 762 CB THR A 50 -13.554 -3.869 -1.925 1.00 0.34 C ATOM 763 OG1 THR A 50 -14.288 -4.789 -1.107 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.874 -2.444 -1.502 1.00 0.41 C ATOM 0 H THR A 50 -13.131 -6.031 -3.266 1.00 0.27 H new ATOM 0 HA THR A 50 -14.902 -3.737 -3.593 1.00 0.30 H new ATOM 0 HB THR A 50 -12.486 -4.041 -1.792 1.00 0.34 H new ATOM 0 HG1 THR A 50 -15.119 -5.039 -1.561 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.630 -2.314 -0.448 1.00 0.41 H new ATOM 0 HG22 THR A 50 -13.287 -1.747 -2.099 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.935 -2.249 -1.655 1.00 0.41 H new ATOM 772 N LYS A 51 -13.413 -2.457 -5.102 1.00 0.30 N ATOM 773 CA LYS A 51 -12.590 -1.701 -6.002 1.00 0.32 C ATOM 774 C LYS A 51 -12.096 -0.423 -5.353 1.00 0.32 C ATOM 775 O LYS A 51 -12.866 0.506 -5.109 1.00 0.41 O ATOM 776 CB LYS A 51 -13.366 -1.386 -7.263 1.00 0.41 C ATOM 777 CG LYS A 51 -13.736 -2.621 -8.057 1.00 0.58 C ATOM 778 CD LYS A 51 -14.223 -2.259 -9.445 1.00 0.63 C ATOM 779 CE LYS A 51 -14.663 -3.489 -10.215 1.00 0.91 C ATOM 780 NZ LYS A 51 -15.162 -3.143 -11.568 1.00 1.29 N ATOM 0 H LYS A 51 -14.411 -2.263 -5.181 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.718 -2.302 -6.257 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -14.275 -0.846 -6.998 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -12.773 -0.722 -7.891 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -12.871 -3.279 -8.133 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -14.513 -3.175 -7.530 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -15.055 -1.558 -9.369 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -13.427 -1.752 -9.991 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -13.826 -4.182 -10.303 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -15.446 -4.004 -9.660 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -15.453 -4.010 -12.063 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -15.977 -2.502 -11.484 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -14.407 -2.674 -12.107 1.00 1.29 H new ATOM 794 N ILE A 52 -10.818 -0.404 -5.049 1.00 0.28 N ATOM 795 CA ILE A 52 -10.174 0.769 -4.499 1.00 0.30 C ATOM 796 C ILE A 52 -9.122 1.275 -5.472 1.00 0.28 C ATOM 797 O ILE A 52 -8.067 0.667 -5.633 1.00 0.34 O ATOM 798 CB ILE A 52 -9.532 0.453 -3.129 1.00 0.34 C ATOM 799 CG1 ILE A 52 -10.608 -0.029 -2.148 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.803 1.672 -2.576 1.00 0.37 C ATOM 801 CD1 ILE A 52 -10.067 -0.488 -0.814 1.00 0.44 C ATOM 0 H ILE A 52 -10.195 -1.201 -5.176 1.00 0.28 H new ATOM 0 HA ILE A 52 -10.926 1.543 -4.347 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.797 -0.341 -3.263 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -11.320 0.779 -1.980 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -11.160 -0.850 -2.606 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -8.360 1.424 -1.611 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -8.018 1.972 -3.270 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.509 2.493 -2.451 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.892 -0.812 -0.179 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -9.378 -1.319 -0.967 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -9.540 0.336 -0.332 1.00 0.44 H new ATOM 813 N ILE A 53 -9.423 2.362 -6.153 1.00 0.38 N ATOM 814 CA ILE A 53 -8.500 2.913 -7.127 1.00 0.40 C ATOM 815 C ILE A 53 -7.375 3.645 -6.405 1.00 0.43 C ATOM 816 O ILE A 53 -7.621 4.518 -5.573 1.00 0.56 O ATOM 817 CB ILE A 53 -9.204 3.862 -8.134 1.00 0.50 C ATOM 818 CG1 ILE A 53 -10.186 3.093 -9.035 1.00 0.61 C ATOM 819 CG2 ILE A 53 -8.182 4.589 -8.997 1.00 0.61 C ATOM 820 CD1 ILE A 53 -11.472 2.674 -8.353 1.00 0.85 C ATOM 0 H ILE A 53 -10.296 2.880 -6.051 1.00 0.38 H new ATOM 0 HA ILE A 53 -8.091 2.084 -7.705 1.00 0.40 H new ATOM 0 HB ILE A 53 -9.766 4.593 -7.553 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.433 3.715 -9.895 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -9.687 2.203 -9.418 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -8.698 5.248 -9.695 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.522 5.179 -8.361 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.593 3.861 -9.554 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -12.103 2.139 -9.063 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -11.241 2.023 -7.510 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -11.999 3.558 -7.995 1.00 0.85 H new ATOM 832 N MET A 54 -6.143 3.262 -6.703 1.00 0.45 N ATOM 833 CA MET A 54 -4.985 3.849 -6.045 1.00 0.56 C ATOM 834 C MET A 54 -4.731 5.254 -6.588 1.00 0.57 C ATOM 835 O MET A 54 -4.100 5.411 -7.626 1.00 0.87 O ATOM 836 CB MET A 54 -3.748 2.954 -6.241 1.00 0.68 C ATOM 837 CG MET A 54 -2.602 3.328 -5.323 1.00 0.74 C ATOM 838 SD MET A 54 -1.517 1.952 -4.844 1.00 0.72 S ATOM 839 CE MET A 54 -1.687 2.012 -3.061 1.00 0.88 C ATOM 0 H MET A 54 -5.919 2.548 -7.396 1.00 0.45 H new ATOM 0 HA MET A 54 -5.184 3.923 -4.976 1.00 0.56 H new ATOM 0 HB2 MET A 54 -4.025 1.915 -6.064 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.415 3.023 -7.277 1.00 0.68 H new ATOM 0 HG2 MET A 54 -1.999 4.092 -5.813 1.00 0.74 H new ATOM 0 HG3 MET A 54 -3.013 3.778 -4.419 1.00 0.74 H new ATOM 0 HE1 MET A 54 -0.717 2.221 -2.610 1.00 0.88 H new ATOM 0 HE2 MET A 54 -2.391 2.799 -2.789 1.00 0.88 H new ATOM 0 HE3 MET A 54 -2.057 1.053 -2.698 1.00 0.88 H new ATOM 849 N LYS A 55 -5.272 6.262 -5.906 1.00 0.71 N ATOM 850 CA LYS A 55 -5.151 7.655 -6.345 1.00 0.78 C ATOM 851 C LYS A 55 -4.923 8.597 -5.157 1.00 1.43 C ATOM 852 O LYS A 55 -4.159 8.281 -4.246 1.00 2.27 O ATOM 853 CB LYS A 55 -6.408 8.079 -7.116 1.00 1.18 C ATOM 854 CG LYS A 55 -6.462 7.566 -8.546 1.00 1.66 C ATOM 855 CD LYS A 55 -5.353 8.160 -9.407 1.00 2.11 C ATOM 856 CE LYS A 55 -5.569 9.643 -9.671 1.00 2.40 C ATOM 857 NZ LYS A 55 -4.478 10.225 -10.500 1.00 2.84 N ATOM 0 H LYS A 55 -5.801 6.141 -5.043 1.00 0.71 H new ATOM 0 HA LYS A 55 -4.285 7.724 -7.003 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -7.287 7.722 -6.580 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -6.463 9.168 -7.130 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -6.378 6.479 -8.545 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -7.430 7.810 -8.983 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -4.393 8.016 -8.912 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -5.305 7.626 -10.356 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -6.524 9.786 -10.176 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -5.627 10.176 -8.722 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -4.608 11.254 -10.572 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -3.559 10.022 -10.057 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -4.503 9.806 -11.451 1.00 2.84 H new ATOM 871 N GLY A 56 -5.595 9.752 -5.176 1.00 1.46 N ATOM 872 CA GLY A 56 -5.404 10.769 -4.152 1.00 2.18 C ATOM 873 C GLY A 56 -5.801 10.320 -2.755 1.00 2.19 C ATOM 874 O GLY A 56 -5.471 10.978 -1.768 1.00 2.50 O ATOM 0 H GLY A 56 -6.276 10.001 -5.893 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -4.356 11.068 -4.142 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -5.985 11.652 -4.418 1.00 2.18 H new ATOM 878 N ASN A 57 -6.497 9.197 -2.661 1.00 2.02 N ATOM 879 CA ASN A 57 -6.867 8.625 -1.367 1.00 2.15 C ATOM 880 C ASN A 57 -5.696 7.838 -0.780 1.00 1.68 C ATOM 881 O ASN A 57 -5.857 7.069 0.168 1.00 1.87 O ATOM 882 CB ASN A 57 -8.102 7.727 -1.513 1.00 2.49 C ATOM 883 CG ASN A 57 -7.903 6.612 -2.521 1.00 2.39 C ATOM 884 OD1 ASN A 57 -8.119 6.801 -3.716 1.00 2.99 O ATOM 885 ND2 ASN A 57 -7.501 5.441 -2.050 1.00 2.01 N ATOM 0 H ASN A 57 -6.820 8.659 -3.466 1.00 2.02 H new ATOM 0 HA ASN A 57 -7.113 9.438 -0.684 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -8.347 7.294 -0.543 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -8.954 8.336 -1.815 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -7.360 4.656 -2.686 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -7.332 5.324 -1.051 1.00 2.01 H new ATOM 892 N GLU A 58 -4.525 8.042 -1.361 1.00 1.20 N ATOM 893 CA GLU A 58 -3.305 7.379 -0.930 1.00 0.96 C ATOM 894 C GLU A 58 -2.178 8.398 -0.746 1.00 1.36 C ATOM 895 O GLU A 58 -1.733 8.637 0.375 1.00 2.18 O ATOM 896 CB GLU A 58 -2.927 6.318 -1.960 1.00 0.98 C ATOM 897 CG GLU A 58 -1.508 5.823 -1.838 1.00 1.73 C ATOM 898 CD GLU A 58 -0.820 5.813 -3.178 1.00 2.85 C ATOM 899 OE1 GLU A 58 -0.558 6.900 -3.724 1.00 3.54 O ATOM 900 OE2 GLU A 58 -0.546 4.721 -3.691 1.00 3.43 O ATOM 0 H GLU A 58 -4.393 8.676 -2.149 1.00 1.20 H new ATOM 0 HA GLU A 58 -3.469 6.896 0.033 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -3.606 5.471 -1.860 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -3.073 6.728 -2.959 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -0.956 6.460 -1.147 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -1.505 4.818 -1.417 1.00 1.73 H new ATOM 907 N ILE A 59 -1.724 8.984 -1.852 1.00 1.30 N ATOM 908 CA ILE A 59 -0.760 10.088 -1.828 1.00 1.88 C ATOM 909 C ILE A 59 0.678 9.641 -1.506 1.00 2.09 C ATOM 910 O ILE A 59 1.556 9.712 -2.364 1.00 2.60 O ATOM 911 CB ILE A 59 -1.209 11.192 -0.841 1.00 2.49 C ATOM 912 CG1 ILE A 59 -2.494 11.859 -1.344 1.00 2.94 C ATOM 913 CG2 ILE A 59 -0.113 12.223 -0.636 1.00 3.01 C ATOM 914 CD1 ILE A 59 -2.353 12.503 -2.709 1.00 3.35 C ATOM 0 H ILE A 59 -2.012 8.709 -2.791 1.00 1.30 H new ATOM 0 HA ILE A 59 -0.743 10.490 -2.841 1.00 1.88 H new ATOM 0 HB ILE A 59 -1.410 10.727 0.124 1.00 2.49 H new ATOM 0 HG12 ILE A 59 -3.288 11.113 -1.384 1.00 2.94 H new ATOM 0 HG13 ILE A 59 -2.805 12.617 -0.625 1.00 2.94 H new ATOM 0 HG21 ILE A 59 -0.457 12.986 0.062 1.00 3.01 H new ATOM 0 HG22 ILE A 59 0.774 11.735 -0.232 1.00 3.01 H new ATOM 0 HG23 ILE A 59 0.132 12.689 -1.591 1.00 3.01 H new ATOM 0 HD11 ILE A 59 -3.302 12.954 -2.998 1.00 3.35 H new ATOM 0 HD12 ILE A 59 -1.582 13.273 -2.670 1.00 3.35 H new ATOM 0 HD13 ILE A 59 -2.073 11.746 -3.441 1.00 3.35 H new ATOM 926 N PHE A 60 0.917 9.201 -0.273 1.00 2.28 N ATOM 927 CA PHE A 60 2.278 8.884 0.173 1.00 2.66 C ATOM 928 C PHE A 60 2.634 7.440 -0.163 1.00 1.77 C ATOM 929 O PHE A 60 3.800 7.114 -0.410 1.00 2.14 O ATOM 930 CB PHE A 60 2.419 9.134 1.678 1.00 3.63 C ATOM 931 CG PHE A 60 3.814 8.925 2.202 1.00 3.96 C ATOM 932 CD1 PHE A 60 4.790 9.891 2.019 1.00 4.13 C ATOM 933 CD2 PHE A 60 4.146 7.762 2.875 1.00 4.39 C ATOM 934 CE1 PHE A 60 6.072 9.701 2.499 1.00 4.56 C ATOM 935 CE2 PHE A 60 5.425 7.567 3.359 1.00 4.85 C ATOM 936 CZ PHE A 60 6.390 8.542 3.168 1.00 4.87 C ATOM 0 H PHE A 60 0.195 9.056 0.433 1.00 2.28 H new ATOM 0 HA PHE A 60 2.972 9.538 -0.355 1.00 2.66 H new ATOM 0 HB2 PHE A 60 2.108 10.155 1.898 1.00 3.63 H new ATOM 0 HB3 PHE A 60 1.738 8.472 2.212 1.00 3.63 H new ATOM 0 HD1 PHE A 60 4.546 10.803 1.495 1.00 4.13 H new ATOM 0 HD2 PHE A 60 3.397 6.998 3.023 1.00 4.39 H new ATOM 0 HE1 PHE A 60 6.824 10.462 2.349 1.00 4.56 H new ATOM 0 HE2 PHE A 60 5.672 6.657 3.885 1.00 4.85 H new ATOM 0 HZ PHE A 60 7.391 8.392 3.544 1.00 4.87 H new ATOM 946 N ARG A 61 1.616 6.588 -0.152 1.00 1.34 N ATOM 947 CA ARG A 61 1.728 5.201 -0.585 1.00 1.41 C ATOM 948 C ARG A 61 2.538 4.337 0.383 1.00 1.27 C ATOM 949 O ARG A 61 1.983 3.764 1.318 1.00 1.80 O ATOM 950 CB ARG A 61 2.323 5.126 -1.994 1.00 2.01 C ATOM 951 CG ARG A 61 2.241 3.747 -2.617 1.00 2.97 C ATOM 952 CD ARG A 61 2.595 3.797 -4.096 1.00 3.85 C ATOM 953 NE ARG A 61 1.785 4.787 -4.795 1.00 4.38 N ATOM 954 CZ ARG A 61 2.201 5.532 -5.815 1.00 5.08 C ATOM 955 NH1 ARG A 61 3.400 5.343 -6.357 1.00 5.37 N ATOM 956 NH2 ARG A 61 1.403 6.473 -6.297 1.00 5.75 N ATOM 0 H ARG A 61 0.680 6.844 0.161 1.00 1.34 H new ATOM 0 HA ARG A 61 0.717 4.795 -0.597 1.00 1.41 H new ATOM 0 HB2 ARG A 61 1.803 5.837 -2.637 1.00 2.01 H new ATOM 0 HB3 ARG A 61 3.367 5.436 -1.955 1.00 2.01 H new ATOM 0 HG2 ARG A 61 2.919 3.069 -2.099 1.00 2.97 H new ATOM 0 HG3 ARG A 61 1.235 3.347 -2.493 1.00 2.97 H new ATOM 0 HD2 ARG A 61 3.651 4.039 -4.213 1.00 3.85 H new ATOM 0 HD3 ARG A 61 2.441 2.815 -4.544 1.00 3.85 H new ATOM 0 HE ARG A 61 0.825 4.919 -4.477 1.00 4.38 H new ATOM 0 HH11 ARG A 61 4.017 4.618 -5.991 1.00 5.37 H new ATOM 0 HH12 ARG A 61 3.703 5.923 -7.139 1.00 5.37 H new ATOM 0 HH21 ARG A 61 0.481 6.620 -5.886 1.00 5.75 H new ATOM 0 HH22 ARG A 61 1.711 7.051 -7.079 1.00 5.75 H new ATOM 970 N LEU A 62 3.850 4.290 0.188 1.00 1.17 N ATOM 971 CA LEU A 62 4.676 3.271 0.789 1.00 1.24 C ATOM 972 C LEU A 62 6.125 3.577 0.460 1.00 1.69 C ATOM 973 O LEU A 62 6.450 3.890 -0.682 1.00 2.20 O ATOM 974 CB LEU A 62 4.264 1.888 0.251 1.00 1.13 C ATOM 975 CG LEU A 62 4.771 0.660 1.028 1.00 1.09 C ATOM 976 CD1 LEU A 62 6.086 0.154 0.473 1.00 1.43 C ATOM 977 CD2 LEU A 62 4.918 0.979 2.502 1.00 1.34 C ATOM 0 H LEU A 62 4.362 4.957 -0.390 1.00 1.17 H new ATOM 0 HA LEU A 62 4.549 3.260 1.872 1.00 1.24 H new ATOM 0 HB2 LEU A 62 3.175 1.846 0.222 1.00 1.13 H new ATOM 0 HB3 LEU A 62 4.613 1.806 -0.778 1.00 1.13 H new ATOM 0 HG LEU A 62 4.028 -0.128 0.909 1.00 1.09 H new ATOM 0 HD11 LEU A 62 6.413 -0.713 1.046 1.00 1.43 H new ATOM 0 HD12 LEU A 62 5.955 -0.130 -0.571 1.00 1.43 H new ATOM 0 HD13 LEU A 62 6.838 0.940 0.544 1.00 1.43 H new ATOM 0 HD21 LEU A 62 5.277 0.096 3.031 1.00 1.34 H new ATOM 0 HD22 LEU A 62 5.631 1.794 2.629 1.00 1.34 H new ATOM 0 HD23 LEU A 62 3.951 1.277 2.908 1.00 1.34 H new