USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=18 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 16 SER OG : rot 180:sc= -0.0113 USER MOD Set 1.2: A 36 MET CE :methyl -157:sc= -1.58 (180deg=-3.54!) USER MOD Set 2.1: A 3 MET CE :methyl -109:sc= -3.02! (180deg=-5.59!) USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= -0.547 USER MOD Set 2.3: A 19 HIS : no HD1:sc= -4.16! C(o=-7.7!,f=-12!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.55 K(o=-1.6,f=-2.5!) 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= 1.2 K(o=1.2,f=-0.88) USER MOD Single : A 17 LYS NZ :NH3+ -149:sc= 0.712 (180deg=-1.39!) USER MOD Single : A 22 LYS NZ :NH3+ 167:sc= 1.13 (180deg=1.01) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -118:sc= -0.56 (180deg=-1.98) USER MOD Single : A 28 MET CE :methyl 153:sc= -3.23! (180deg=-5.01!) USER MOD Single : A 30 ASN : amide:sc= -1.69 K(o=-1.7,f=-12!) USER MOD Single : A 31 LYS NZ :NH3+ -148:sc= -0.285 (180deg=-1.17!) 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= -0.252 X(o=-0.25,f=-0.096) USER MOD Single : A 38 MET CE :methyl -168:sc= -0.0263 (180deg=-0.254) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl -149:sc= -1.22 (180deg=-4.58!) USER MOD Single : A 46 THR OG1 : rot 149:sc= 0.36 USER MOD Single : A 50 THR OG1 : rot 163:sc= -0.574 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl -140:sc= -5.39! (180deg=-10.7!) USER MOD Single : A 55 LYS NZ :NH3+ -163:sc= 1.23 (180deg=1.07) USER MOD Single : A 57 ASN : amide:sc= -0.377 K(o=-0.38,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 7.271 -3.751 8.582 1.00 1.46 N ATOM 20 CA ASP A 2 7.191 -3.973 10.017 1.00 1.49 C ATOM 21 C ASP A 2 5.758 -4.169 10.479 1.00 1.38 C ATOM 22 O ASP A 2 5.502 -4.660 11.577 1.00 2.02 O ATOM 23 CB ASP A 2 7.805 -2.780 10.737 1.00 1.67 C ATOM 24 CG ASP A 2 7.167 -1.473 10.310 1.00 2.47 C ATOM 25 OD1 ASP A 2 7.524 -0.961 9.231 1.00 2.86 O ATOM 26 OD2 ASP A 2 6.288 -0.964 11.035 1.00 3.19 O ATOM 0 HA ASP A 2 7.740 -4.885 10.254 1.00 1.49 H new ATOM 0 HB2 ASP A 2 7.689 -2.906 11.813 1.00 1.67 H new ATOM 0 HB3 ASP A 2 8.875 -2.745 10.534 1.00 1.67 H new ATOM 31 N MET A 3 4.840 -3.787 9.613 1.00 1.15 N ATOM 32 CA MET A 3 3.402 -3.887 9.858 1.00 1.05 C ATOM 33 C MET A 3 2.973 -3.249 11.186 1.00 1.07 C ATOM 34 O MET A 3 1.927 -3.593 11.733 1.00 1.14 O ATOM 35 CB MET A 3 2.980 -5.352 9.803 1.00 1.24 C ATOM 36 CG MET A 3 3.227 -6.012 8.450 1.00 1.36 C ATOM 37 SD MET A 3 2.003 -5.558 7.191 1.00 1.67 S ATOM 38 CE MET A 3 2.532 -3.907 6.741 1.00 2.13 C ATOM 0 H MET A 3 5.069 -3.391 8.702 1.00 1.15 H new ATOM 0 HA MET A 3 2.896 -3.323 9.074 1.00 1.05 H new ATOM 0 HB2 MET A 3 3.520 -5.905 10.571 1.00 1.24 H new ATOM 0 HB3 MET A 3 1.920 -5.425 10.044 1.00 1.24 H new ATOM 0 HG2 MET A 3 4.220 -5.736 8.096 1.00 1.36 H new ATOM 0 HG3 MET A 3 3.223 -7.095 8.576 1.00 1.36 H new ATOM 0 HE1 MET A 3 1.815 -3.179 7.121 1.00 2.13 H new ATOM 0 HE2 MET A 3 3.513 -3.709 7.172 1.00 2.13 H new ATOM 0 HE3 MET A 3 2.590 -3.827 5.656 1.00 2.13 H new ATOM 48 N SER A 4 3.756 -2.301 11.683 1.00 1.15 N ATOM 49 CA SER A 4 3.402 -1.587 12.903 1.00 1.28 C ATOM 50 C SER A 4 2.544 -0.370 12.563 1.00 1.07 C ATOM 51 O SER A 4 1.669 0.032 13.330 1.00 1.18 O ATOM 52 CB SER A 4 4.669 -1.159 13.658 1.00 1.60 C ATOM 53 OG SER A 4 4.364 -0.359 14.792 1.00 2.47 O ATOM 0 H SER A 4 4.638 -2.009 11.262 1.00 1.15 H new ATOM 0 HA SER A 4 2.827 -2.252 13.548 1.00 1.28 H new ATOM 0 HB2 SER A 4 5.219 -2.045 13.976 1.00 1.60 H new ATOM 0 HB3 SER A 4 5.322 -0.602 12.986 1.00 1.60 H new ATOM 0 HG SER A 4 5.194 -0.107 15.248 1.00 2.47 H new ATOM 59 N ASN A 5 2.801 0.207 11.397 1.00 0.92 N ATOM 60 CA ASN A 5 2.084 1.388 10.950 1.00 0.84 C ATOM 61 C ASN A 5 0.729 1.020 10.349 1.00 0.63 C ATOM 62 O ASN A 5 -0.206 1.807 10.392 1.00 0.61 O ATOM 63 CB ASN A 5 2.931 2.123 9.914 1.00 1.04 C ATOM 64 CG ASN A 5 2.584 3.589 9.789 1.00 1.37 C ATOM 65 OD1 ASN A 5 1.431 3.997 9.934 1.00 1.95 O ATOM 66 ND2 ASN A 5 3.596 4.395 9.540 1.00 1.83 N ATOM 0 H ASN A 5 3.506 -0.129 10.741 1.00 0.92 H new ATOM 0 HA ASN A 5 1.902 2.033 11.810 1.00 0.84 H new ATOM 0 HB2 ASN A 5 3.983 2.027 10.181 1.00 1.04 H new ATOM 0 HB3 ASN A 5 2.804 1.643 8.944 1.00 1.04 H new ATOM 0 HD21 ASN A 5 3.440 5.400 9.460 1.00 1.83 H new ATOM 0 HD22 ASN A 5 4.535 4.014 9.427 1.00 1.83 H new ATOM 73 N VAL A 6 0.621 -0.184 9.809 1.00 0.58 N ATOM 74 CA VAL A 6 -0.585 -0.581 9.087 1.00 0.45 C ATOM 75 C VAL A 6 -1.766 -0.777 10.036 1.00 0.46 C ATOM 76 O VAL A 6 -1.604 -1.275 11.151 1.00 0.57 O ATOM 77 CB VAL A 6 -0.352 -1.872 8.270 1.00 0.47 C ATOM 78 CG1 VAL A 6 -0.022 -3.040 9.179 1.00 1.05 C ATOM 79 CG2 VAL A 6 -1.556 -2.194 7.400 1.00 1.12 C ATOM 0 H VAL A 6 1.346 -0.900 9.854 1.00 0.58 H new ATOM 0 HA VAL A 6 -0.823 0.230 8.399 1.00 0.45 H new ATOM 0 HB VAL A 6 0.502 -1.699 7.615 1.00 0.47 H new ATOM 0 HG11 VAL A 6 0.137 -3.935 8.578 1.00 1.05 H new ATOM 0 HG12 VAL A 6 0.883 -2.817 9.744 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -0.849 -3.209 9.869 1.00 1.05 H new ATOM 0 HG21 VAL A 6 -1.364 -3.107 6.837 1.00 1.12 H new ATOM 0 HG22 VAL A 6 -2.434 -2.335 8.031 1.00 1.12 H new ATOM 0 HG23 VAL A 6 -1.735 -1.371 6.708 1.00 1.12 H new ATOM 89 N VAL A 7 -2.944 -0.359 9.595 1.00 0.41 N ATOM 90 CA VAL A 7 -4.155 -0.532 10.383 1.00 0.48 C ATOM 91 C VAL A 7 -5.126 -1.479 9.674 1.00 0.44 C ATOM 92 O VAL A 7 -5.860 -2.233 10.319 1.00 0.58 O ATOM 93 CB VAL A 7 -4.840 0.827 10.676 1.00 0.58 C ATOM 94 CG1 VAL A 7 -5.270 1.522 9.391 1.00 1.33 C ATOM 95 CG2 VAL A 7 -6.024 0.645 11.618 1.00 1.12 C ATOM 0 H VAL A 7 -3.086 0.102 8.696 1.00 0.41 H new ATOM 0 HA VAL A 7 -3.869 -0.973 11.338 1.00 0.48 H new ATOM 0 HB VAL A 7 -4.108 1.467 11.168 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -5.747 2.472 9.633 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.396 1.704 8.766 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -5.976 0.889 8.853 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -6.489 1.612 11.809 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -6.753 -0.024 11.161 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -5.678 0.217 12.559 1.00 1.12 H new ATOM 105 N LYS A 8 -5.102 -1.462 8.347 1.00 0.35 N ATOM 106 CA LYS A 8 -5.974 -2.314 7.553 1.00 0.40 C ATOM 107 C LYS A 8 -5.241 -2.803 6.312 1.00 0.32 C ATOM 108 O LYS A 8 -4.683 -2.013 5.554 1.00 0.39 O ATOM 109 CB LYS A 8 -7.240 -1.551 7.148 1.00 0.57 C ATOM 110 CG LYS A 8 -8.306 -2.414 6.490 1.00 0.84 C ATOM 111 CD LYS A 8 -8.896 -3.414 7.464 1.00 0.84 C ATOM 112 CE LYS A 8 -10.011 -4.226 6.819 1.00 1.38 C ATOM 113 NZ LYS A 8 -10.584 -5.224 7.758 1.00 1.76 N ATOM 0 H LYS A 8 -4.485 -0.864 7.797 1.00 0.35 H new ATOM 0 HA LYS A 8 -6.262 -3.175 8.156 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -7.666 -1.080 8.034 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -6.964 -0.749 6.463 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -9.099 -1.777 6.097 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.873 -2.944 5.642 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -8.113 -4.085 7.818 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -9.284 -2.889 8.337 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -10.799 -3.554 6.478 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -9.624 -4.737 5.937 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -11.340 -5.756 7.281 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -9.838 -5.881 8.064 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -10.976 -4.735 8.588 1.00 1.76 H new ATOM 127 N THR A 9 -5.243 -4.107 6.118 1.00 0.33 N ATOM 128 CA THR A 9 -4.579 -4.708 4.976 1.00 0.29 C ATOM 129 C THR A 9 -5.582 -5.431 4.084 1.00 0.32 C ATOM 130 O THR A 9 -6.346 -6.279 4.552 1.00 0.47 O ATOM 131 CB THR A 9 -3.494 -5.706 5.427 1.00 0.33 C ATOM 132 OG1 THR A 9 -2.501 -5.036 6.212 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.829 -6.373 4.234 1.00 0.36 C ATOM 0 H THR A 9 -5.699 -4.775 6.740 1.00 0.33 H new ATOM 0 HA THR A 9 -4.110 -3.902 4.412 1.00 0.29 H new ATOM 0 HB THR A 9 -3.979 -6.475 6.029 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.818 -5.680 6.494 1.00 0.33 H new ATOM 0 HG21 THR A 9 -2.069 -7.071 4.584 1.00 0.36 H new ATOM 0 HG22 THR A 9 -3.578 -6.913 3.655 1.00 0.36 H new ATOM 0 HG23 THR A 9 -2.363 -5.614 3.606 1.00 0.36 H new ATOM 141 N TYR A 10 -5.586 -5.087 2.806 1.00 0.26 N ATOM 142 CA TYR A 10 -6.420 -5.779 1.840 1.00 0.28 C ATOM 143 C TYR A 10 -5.539 -6.633 0.940 1.00 0.26 C ATOM 144 O TYR A 10 -4.397 -6.267 0.648 1.00 0.31 O ATOM 145 CB TYR A 10 -7.219 -4.792 0.986 1.00 0.32 C ATOM 146 CG TYR A 10 -7.920 -3.705 1.769 1.00 0.31 C ATOM 147 CD1 TYR A 10 -9.005 -3.992 2.587 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.500 -2.384 1.674 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.650 -2.992 3.292 1.00 0.42 C ATOM 150 CE2 TYR A 10 -8.140 -1.378 2.372 1.00 0.35 C ATOM 151 CZ TYR A 10 -9.213 -1.687 3.180 1.00 0.34 C ATOM 152 OH TYR A 10 -9.854 -0.686 3.877 1.00 0.35 O ATOM 0 H TYR A 10 -5.021 -4.333 2.415 1.00 0.26 H new ATOM 0 HA TYR A 10 -7.127 -6.407 2.382 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.545 -4.326 0.267 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -7.963 -5.346 0.414 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -9.350 -5.012 2.674 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.658 -2.139 1.043 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -10.491 -3.231 3.927 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.802 -0.356 2.285 1.00 0.35 H new ATOM 0 HH TYR A 10 -9.421 0.173 3.688 1.00 0.35 H new ATOM 162 N ASP A 11 -6.060 -7.766 0.507 1.00 0.29 N ATOM 163 CA ASP A 11 -5.303 -8.664 -0.350 1.00 0.31 C ATOM 164 C ASP A 11 -5.697 -8.483 -1.801 1.00 0.29 C ATOM 165 O ASP A 11 -6.855 -8.680 -2.165 1.00 0.33 O ATOM 166 CB ASP A 11 -5.512 -10.120 0.066 1.00 0.41 C ATOM 167 CG ASP A 11 -4.522 -10.567 1.114 1.00 1.11 C ATOM 168 OD1 ASP A 11 -4.763 -10.301 2.308 1.00 1.75 O ATOM 169 OD2 ASP A 11 -3.504 -11.196 0.758 1.00 1.55 O ATOM 0 H ASP A 11 -7.001 -8.087 0.733 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.247 -8.416 -0.239 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -6.524 -10.243 0.450 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -5.424 -10.762 -0.811 1.00 0.41 H new ATOM 174 N LEU A 12 -4.739 -8.105 -2.628 1.00 0.27 N ATOM 175 CA LEU A 12 -4.990 -7.936 -4.043 1.00 0.28 C ATOM 176 C LEU A 12 -4.965 -9.291 -4.743 1.00 0.31 C ATOM 177 O LEU A 12 -4.055 -10.095 -4.533 1.00 0.35 O ATOM 178 CB LEU A 12 -3.965 -6.987 -4.672 1.00 0.30 C ATOM 179 CG LEU A 12 -4.186 -5.486 -4.428 1.00 0.38 C ATOM 180 CD1 LEU A 12 -5.657 -5.134 -4.552 1.00 0.84 C ATOM 181 CD2 LEU A 12 -3.646 -5.035 -3.083 1.00 0.67 C ATOM 0 H LEU A 12 -3.780 -7.910 -2.341 1.00 0.27 H new ATOM 0 HA LEU A 12 -5.978 -7.492 -4.168 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -2.977 -7.253 -4.296 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -3.954 -7.160 -5.748 1.00 0.30 H new ATOM 0 HG LEU A 12 -3.627 -4.953 -5.197 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -5.792 -4.067 -4.376 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.008 -5.383 -5.553 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.229 -5.699 -3.816 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -3.826 -3.967 -2.958 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.149 -5.584 -2.287 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -2.575 -5.230 -3.037 1.00 0.67 H new ATOM 193 N GLN A 13 -5.974 -9.536 -5.570 1.00 0.39 N ATOM 194 CA GLN A 13 -6.125 -10.821 -6.247 1.00 0.48 C ATOM 195 C GLN A 13 -5.008 -11.067 -7.261 1.00 0.51 C ATOM 196 O GLN A 13 -4.732 -12.209 -7.627 1.00 0.61 O ATOM 197 CB GLN A 13 -7.474 -10.889 -6.956 1.00 0.66 C ATOM 198 CG GLN A 13 -8.670 -10.846 -6.016 1.00 0.90 C ATOM 199 CD GLN A 13 -9.985 -11.034 -6.747 1.00 0.94 C ATOM 200 OE1 GLN A 13 -10.054 -11.730 -7.760 1.00 1.77 O ATOM 201 NE2 GLN A 13 -11.035 -10.404 -6.253 1.00 1.12 N ATOM 0 H GLN A 13 -6.704 -8.859 -5.790 1.00 0.39 H new ATOM 0 HA GLN A 13 -6.067 -11.596 -5.483 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -7.546 -10.058 -7.658 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -7.519 -11.807 -7.543 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -8.563 -11.624 -5.260 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -8.682 -9.891 -5.491 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -10.939 -9.836 -5.411 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -11.942 -10.485 -6.713 1.00 1.12 H new ATOM 210 N ASP A 14 -4.369 -9.997 -7.709 1.00 0.54 N ATOM 211 CA ASP A 14 -3.313 -10.100 -8.713 1.00 0.71 C ATOM 212 C ASP A 14 -2.020 -10.623 -8.092 1.00 0.68 C ATOM 213 O ASP A 14 -1.053 -10.921 -8.798 1.00 0.90 O ATOM 214 CB ASP A 14 -3.055 -8.739 -9.366 1.00 0.87 C ATOM 215 CG ASP A 14 -2.156 -7.848 -8.531 1.00 1.26 C ATOM 216 OD1 ASP A 14 -2.500 -7.581 -7.361 1.00 1.58 O ATOM 217 OD2 ASP A 14 -1.119 -7.383 -9.047 1.00 1.84 O ATOM 0 H ASP A 14 -4.561 -9.046 -7.395 1.00 0.54 H new ATOM 0 HA ASP A 14 -3.647 -10.804 -9.475 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -2.600 -8.891 -10.345 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -4.007 -8.234 -9.532 1.00 0.87 H new ATOM 222 N GLY A 15 -2.006 -10.726 -6.770 1.00 0.51 N ATOM 223 CA GLY A 15 -0.834 -11.214 -6.077 1.00 0.60 C ATOM 224 C GLY A 15 -0.206 -10.155 -5.199 1.00 0.50 C ATOM 225 O GLY A 15 0.779 -10.413 -4.501 1.00 0.68 O ATOM 0 H GLY A 15 -2.789 -10.479 -6.165 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -1.107 -12.074 -5.466 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -0.101 -11.560 -6.806 1.00 0.60 H new ATOM 229 N SER A 16 -0.766 -8.956 -5.235 1.00 0.37 N ATOM 230 CA SER A 16 -0.270 -7.866 -4.420 1.00 0.31 C ATOM 231 C SER A 16 -0.987 -7.832 -3.076 1.00 0.23 C ATOM 232 O SER A 16 -1.856 -8.657 -2.798 1.00 0.26 O ATOM 233 CB SER A 16 -0.468 -6.538 -5.143 1.00 0.41 C ATOM 234 OG SER A 16 -0.051 -6.623 -6.493 1.00 0.91 O ATOM 0 H SER A 16 -1.565 -8.716 -5.822 1.00 0.37 H new ATOM 0 HA SER A 16 0.794 -8.025 -4.245 1.00 0.31 H new ATOM 0 HB2 SER A 16 -1.519 -6.252 -5.102 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.096 -5.756 -4.634 1.00 0.41 H new ATOM 0 HG SER A 16 -0.190 -5.759 -6.933 1.00 0.91 H new ATOM 240 N LYS A 17 -0.614 -6.879 -2.242 1.00 0.21 N ATOM 241 CA LYS A 17 -1.247 -6.705 -0.951 1.00 0.22 C ATOM 242 C LYS A 17 -1.148 -5.238 -0.555 1.00 0.28 C ATOM 243 O LYS A 17 -0.060 -4.666 -0.534 1.00 0.52 O ATOM 244 CB LYS A 17 -0.530 -7.583 0.080 1.00 0.28 C ATOM 245 CG LYS A 17 -1.395 -8.128 1.208 1.00 0.66 C ATOM 246 CD LYS A 17 -0.539 -8.933 2.185 1.00 0.84 C ATOM 247 CE LYS A 17 -1.359 -9.603 3.278 1.00 1.06 C ATOM 248 NZ LYS A 17 -1.987 -10.873 2.821 1.00 1.30 N ATOM 0 H LYS A 17 0.130 -6.210 -2.439 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.296 -6.997 -0.996 1.00 0.22 H new ATOM 0 HB2 LYS A 17 -0.076 -8.425 -0.442 1.00 0.28 H new ATOM 0 HB3 LYS A 17 0.283 -7.004 0.519 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -1.883 -7.306 1.732 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -2.184 -8.759 0.799 1.00 0.66 H new ATOM 0 HD2 LYS A 17 0.014 -9.694 1.634 1.00 0.84 H new ATOM 0 HD3 LYS A 17 0.198 -8.273 2.643 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -0.718 -9.806 4.136 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -2.136 -8.918 3.616 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -2.885 -11.017 3.325 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -2.168 -10.822 1.798 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -1.347 -11.668 3.021 1.00 1.30 H new ATOM 262 N VAL A 18 -2.262 -4.628 -0.221 1.00 0.20 N ATOM 263 CA VAL A 18 -2.250 -3.215 0.101 1.00 0.23 C ATOM 264 C VAL A 18 -2.343 -3.023 1.597 1.00 0.21 C ATOM 265 O VAL A 18 -3.332 -3.384 2.240 1.00 0.25 O ATOM 266 CB VAL A 18 -3.365 -2.424 -0.630 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.729 -3.036 -0.386 1.00 0.31 C ATOM 268 CG2 VAL A 18 -3.362 -0.959 -0.216 1.00 0.34 C ATOM 0 H VAL A 18 -3.176 -5.077 -0.165 1.00 0.20 H new ATOM 0 HA VAL A 18 -1.303 -2.810 -0.255 1.00 0.23 H new ATOM 0 HB VAL A 18 -3.153 -2.481 -1.698 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.487 -2.457 -0.913 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.738 -4.063 -0.752 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.945 -3.029 0.682 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -4.155 -0.430 -0.745 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -3.530 -0.884 0.858 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -2.399 -0.513 -0.465 1.00 0.34 H new ATOM 278 N HIS A 19 -1.277 -2.487 2.154 1.00 0.22 N ATOM 279 CA HIS A 19 -1.217 -2.256 3.576 1.00 0.22 C ATOM 280 C HIS A 19 -1.513 -0.789 3.836 1.00 0.23 C ATOM 281 O HIS A 19 -0.655 0.068 3.635 1.00 0.31 O ATOM 282 CB HIS A 19 0.167 -2.625 4.143 1.00 0.29 C ATOM 283 CG HIS A 19 0.801 -3.848 3.531 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.238 -5.110 3.566 1.00 0.36 N ATOM 285 CD2 HIS A 19 1.969 -3.984 2.862 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.035 -5.963 2.936 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.092 -5.304 2.505 1.00 0.39 N ATOM 0 H HIS A 19 -0.442 -2.204 1.641 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.954 -2.886 4.074 1.00 0.22 H new ATOM 0 HB2 HIS A 19 0.838 -1.778 4.003 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.073 -2.782 5.217 1.00 0.29 H new ATOM 0 HD2 HIS A 19 2.677 -3.197 2.648 1.00 0.32 H new ATOM 0 HE1 HIS A 19 0.849 -7.018 2.799 1.00 0.39 H new ATOM 0 HE2 HIS A 19 2.874 -5.709 1.990 1.00 0.39 H new ATOM 296 N VAL A 20 -2.735 -0.499 4.243 1.00 0.20 N ATOM 297 CA VAL A 20 -3.140 0.871 4.508 1.00 0.27 C ATOM 298 C VAL A 20 -2.781 1.219 5.940 1.00 0.29 C ATOM 299 O VAL A 20 -3.272 0.602 6.891 1.00 0.35 O ATOM 300 CB VAL A 20 -4.649 1.083 4.270 1.00 0.35 C ATOM 301 CG1 VAL A 20 -4.959 2.562 4.130 1.00 0.57 C ATOM 302 CG2 VAL A 20 -5.113 0.321 3.036 1.00 0.73 C ATOM 0 H VAL A 20 -3.466 -1.194 4.398 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.612 1.527 3.816 1.00 0.27 H new ATOM 0 HB VAL A 20 -5.190 0.695 5.133 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -6.028 2.695 3.962 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -4.667 3.083 5.042 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.405 2.971 3.285 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -6.180 0.485 2.887 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.566 0.676 2.162 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.925 -0.744 3.174 1.00 0.73 H new ATOM 312 N PHE A 21 -1.902 2.186 6.087 1.00 0.34 N ATOM 313 CA PHE A 21 -1.318 2.476 7.377 1.00 0.41 C ATOM 314 C PHE A 21 -2.118 3.528 8.133 1.00 0.50 C ATOM 315 O PHE A 21 -2.981 4.200 7.569 1.00 0.57 O ATOM 316 CB PHE A 21 0.124 2.959 7.207 1.00 0.46 C ATOM 317 CG PHE A 21 0.978 2.076 6.333 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.434 0.857 6.805 1.00 0.46 C ATOM 319 CD2 PHE A 21 1.305 2.453 5.037 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.208 0.037 6.007 1.00 0.50 C ATOM 321 CE2 PHE A 21 2.076 1.633 4.237 1.00 0.49 C ATOM 322 CZ PHE A 21 2.577 0.472 4.722 1.00 0.52 C ATOM 0 H PHE A 21 -1.576 2.785 5.328 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.333 1.553 7.957 1.00 0.41 H new ATOM 0 HB2 PHE A 21 0.110 3.964 6.784 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.588 3.033 8.191 1.00 0.46 H new ATOM 0 HD1 PHE A 21 1.182 0.544 7.807 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.952 3.398 4.651 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.527 -0.930 6.367 1.00 0.50 H new ATOM 0 HE2 PHE A 21 2.281 1.920 3.216 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.257 -0.117 4.124 1.00 0.52 H new ATOM 332 N LYS A 22 -1.801 3.668 9.414 1.00 0.56 N ATOM 333 CA LYS A 22 -2.378 4.703 10.261 1.00 0.69 C ATOM 334 C LYS A 22 -1.873 6.068 9.819 1.00 0.82 C ATOM 335 O LYS A 22 -2.353 7.106 10.274 1.00 1.03 O ATOM 336 CB LYS A 22 -2.009 4.442 11.721 1.00 0.78 C ATOM 337 CG LYS A 22 -2.750 3.260 12.331 1.00 0.90 C ATOM 338 CD LYS A 22 -2.126 2.808 13.643 1.00 1.14 C ATOM 339 CE LYS A 22 -0.801 2.102 13.408 1.00 1.17 C ATOM 340 NZ LYS A 22 -0.197 1.599 14.669 1.00 1.77 N ATOM 0 H LYS A 22 -1.134 3.065 9.896 1.00 0.56 H new ATOM 0 HA LYS A 22 -3.464 4.685 10.168 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -0.936 4.263 11.790 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -2.222 5.336 12.307 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -3.791 3.534 12.501 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -2.750 2.429 11.625 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -1.971 3.671 14.291 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -2.811 2.138 14.162 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -0.953 1.268 12.723 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -0.107 2.789 12.924 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 0.578 0.943 14.445 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 0.174 2.399 15.219 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -0.921 1.102 15.226 1.00 1.77 H new ATOM 354 N ASP A 23 -0.894 6.044 8.925 1.00 0.84 N ATOM 355 CA ASP A 23 -0.378 7.244 8.282 1.00 1.06 C ATOM 356 C ASP A 23 -1.492 7.959 7.519 1.00 1.15 C ATOM 357 O ASP A 23 -1.451 9.174 7.324 1.00 1.40 O ATOM 358 CB ASP A 23 0.751 6.848 7.325 1.00 1.14 C ATOM 359 CG ASP A 23 1.403 8.030 6.640 1.00 1.26 C ATOM 360 OD1 ASP A 23 2.334 8.619 7.220 1.00 1.41 O ATOM 361 OD2 ASP A 23 0.962 8.401 5.529 1.00 1.83 O ATOM 0 H ASP A 23 -0.433 5.186 8.624 1.00 0.84 H new ATOM 0 HA ASP A 23 0.007 7.927 9.040 1.00 1.06 H new ATOM 0 HB2 ASP A 23 1.510 6.295 7.879 1.00 1.14 H new ATOM 0 HB3 ASP A 23 0.354 6.172 6.567 1.00 1.14 H new ATOM 366 N GLY A 24 -2.501 7.195 7.117 1.00 1.05 N ATOM 367 CA GLY A 24 -3.625 7.758 6.397 1.00 1.21 C ATOM 368 C GLY A 24 -3.617 7.358 4.942 1.00 1.09 C ATOM 369 O GLY A 24 -4.631 7.456 4.253 1.00 1.27 O ATOM 0 H GLY A 24 -2.559 6.190 7.279 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -4.555 7.427 6.859 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -3.599 8.845 6.475 1.00 1.21 H new ATOM 373 N LYS A 25 -2.466 6.892 4.486 1.00 0.85 N ATOM 374 CA LYS A 25 -2.273 6.527 3.095 1.00 0.76 C ATOM 375 C LYS A 25 -1.907 5.054 2.998 1.00 0.55 C ATOM 376 O LYS A 25 -1.871 4.347 4.014 1.00 0.49 O ATOM 377 CB LYS A 25 -1.183 7.414 2.494 1.00 0.92 C ATOM 378 CG LYS A 25 -1.516 8.891 2.606 1.00 1.38 C ATOM 379 CD LYS A 25 -0.387 9.772 2.108 1.00 1.95 C ATOM 380 CE LYS A 25 -0.755 11.243 2.241 1.00 2.74 C ATOM 381 NZ LYS A 25 0.301 12.143 1.711 1.00 3.23 N ATOM 0 H LYS A 25 -1.641 6.757 5.070 1.00 0.85 H new ATOM 0 HA LYS A 25 -3.194 6.680 2.532 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -0.238 7.217 3.000 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -1.043 7.154 1.445 1.00 0.92 H new ATOM 0 HG2 LYS A 25 -2.419 9.102 2.034 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -1.733 9.135 3.646 1.00 1.38 H new ATOM 0 HD2 LYS A 25 0.520 9.566 2.676 1.00 1.95 H new ATOM 0 HD3 LYS A 25 -0.170 9.539 1.066 1.00 1.95 H new ATOM 0 HE2 LYS A 25 -1.688 11.430 1.710 1.00 2.74 H new ATOM 0 HE3 LYS A 25 -0.934 11.476 3.291 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 0.003 13.133 1.825 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 1.186 11.986 2.234 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 0.455 11.941 0.702 1.00 3.23 H new ATOM 395 N MET A 26 -1.629 4.591 1.795 1.00 0.53 N ATOM 396 CA MET A 26 -1.420 3.170 1.563 1.00 0.43 C ATOM 397 C MET A 26 0.035 2.861 1.292 1.00 0.50 C ATOM 398 O MET A 26 0.830 3.749 0.991 1.00 0.90 O ATOM 399 CB MET A 26 -2.247 2.687 0.376 1.00 0.52 C ATOM 400 CG MET A 26 -3.708 3.070 0.453 1.00 0.54 C ATOM 401 SD MET A 26 -4.645 2.491 -0.970 1.00 0.84 S ATOM 402 CE MET A 26 -6.159 3.403 -0.725 1.00 1.06 C ATOM 0 H MET A 26 -1.542 5.174 0.963 1.00 0.53 H new ATOM 0 HA MET A 26 -1.734 2.652 2.469 1.00 0.43 H new ATOM 0 HB2 MET A 26 -1.822 3.095 -0.541 1.00 0.52 H new ATOM 0 HB3 MET A 26 -2.169 1.602 0.308 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.142 2.656 1.363 1.00 0.54 H new ATOM 0 HG3 MET A 26 -3.793 4.154 0.524 1.00 0.54 H new ATOM 0 HE1 MET A 26 -6.984 2.706 -0.577 1.00 1.06 H new ATOM 0 HE2 MET A 26 -6.061 4.041 0.153 1.00 1.06 H new ATOM 0 HE3 MET A 26 -6.358 4.020 -1.601 1.00 1.06 H new ATOM 412 N GLY A 27 0.365 1.590 1.402 1.00 0.39 N ATOM 413 CA GLY A 27 1.672 1.122 1.024 1.00 0.45 C ATOM 414 C GLY A 27 1.571 -0.055 0.084 1.00 0.37 C ATOM 415 O GLY A 27 0.872 -1.035 0.375 1.00 0.42 O ATOM 0 H GLY A 27 -0.261 0.864 1.752 1.00 0.39 H new ATOM 0 HA2 GLY A 27 2.227 1.929 0.545 1.00 0.45 H new ATOM 0 HA3 GLY A 27 2.231 0.835 1.914 1.00 0.45 H new ATOM 419 N MET A 28 2.249 0.043 -1.043 1.00 0.45 N ATOM 420 CA MET A 28 2.179 -0.987 -2.061 1.00 0.48 C ATOM 421 C MET A 28 3.286 -2.010 -1.910 1.00 0.46 C ATOM 422 O MET A 28 4.470 -1.689 -1.880 1.00 0.57 O ATOM 423 CB MET A 28 2.208 -0.366 -3.453 1.00 0.62 C ATOM 424 CG MET A 28 0.891 0.232 -3.875 1.00 0.73 C ATOM 425 SD MET A 28 -0.314 -0.949 -4.497 1.00 0.76 S ATOM 426 CE MET A 28 -0.972 -1.643 -2.984 1.00 0.41 C ATOM 0 H MET A 28 2.857 0.828 -1.277 1.00 0.45 H new ATOM 0 HA MET A 28 1.233 -1.512 -1.929 1.00 0.48 H new ATOM 0 HB2 MET A 28 2.974 0.409 -3.480 1.00 0.62 H new ATOM 0 HB3 MET A 28 2.499 -1.128 -4.176 1.00 0.62 H new ATOM 0 HG2 MET A 28 0.458 0.756 -3.023 1.00 0.73 H new ATOM 0 HG3 MET A 28 1.078 0.978 -4.647 1.00 0.73 H new ATOM 0 HE1 MET A 28 -1.990 -1.992 -3.157 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.350 -2.480 -2.667 1.00 0.41 H new ATOM 0 HE3 MET A 28 -0.977 -0.880 -2.206 1.00 0.41 H new ATOM 436 N GLU A 29 2.860 -3.247 -1.814 1.00 0.41 N ATOM 437 CA GLU A 29 3.738 -4.386 -1.691 1.00 0.45 C ATOM 438 C GLU A 29 2.981 -5.564 -2.259 1.00 0.50 C ATOM 439 O GLU A 29 1.752 -5.520 -2.319 1.00 0.80 O ATOM 440 CB GLU A 29 4.074 -4.615 -0.204 1.00 0.52 C ATOM 441 CG GLU A 29 5.013 -5.756 0.094 1.00 0.90 C ATOM 442 CD GLU A 29 5.338 -5.822 1.574 1.00 1.66 C ATOM 443 OE1 GLU A 29 4.492 -6.303 2.354 1.00 2.22 O ATOM 444 OE2 GLU A 29 6.456 -5.413 1.960 1.00 2.06 O ATOM 0 H GLU A 29 1.871 -3.495 -1.819 1.00 0.41 H new ATOM 0 HA GLU A 29 4.678 -4.239 -2.222 1.00 0.45 H new ATOM 0 HB2 GLU A 29 4.510 -3.699 0.195 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.143 -4.787 0.336 1.00 0.52 H new ATOM 0 HG2 GLU A 29 4.562 -6.696 -0.225 1.00 0.90 H new ATOM 0 HG3 GLU A 29 5.932 -5.634 -0.479 1.00 0.90 H new ATOM 451 N ASN A 30 3.656 -6.593 -2.717 1.00 0.49 N ATOM 452 CA ASN A 30 2.927 -7.784 -3.078 1.00 0.57 C ATOM 453 C ASN A 30 2.654 -8.556 -1.803 1.00 0.57 C ATOM 454 O ASN A 30 3.257 -8.270 -0.768 1.00 0.72 O ATOM 455 CB ASN A 30 3.642 -8.637 -4.138 1.00 0.74 C ATOM 456 CG ASN A 30 4.955 -9.259 -3.688 1.00 0.87 C ATOM 457 OD1 ASN A 30 5.185 -9.512 -2.510 1.00 1.56 O ATOM 458 ND2 ASN A 30 5.822 -9.530 -4.642 1.00 1.08 N ATOM 0 H ASN A 30 4.667 -6.632 -2.845 1.00 0.49 H new ATOM 0 HA ASN A 30 1.989 -7.501 -3.555 1.00 0.57 H new ATOM 0 HB2 ASN A 30 2.970 -9.435 -4.454 1.00 0.74 H new ATOM 0 HB3 ASN A 30 3.833 -8.016 -5.013 1.00 0.74 H new ATOM 0 HD21 ASN A 30 6.716 -9.963 -4.411 1.00 1.08 H new ATOM 0 HD22 ASN A 30 5.599 -9.307 -5.612 1.00 1.08 H new ATOM 465 N LYS A 31 1.754 -9.510 -1.849 1.00 0.60 N ATOM 466 CA LYS A 31 1.312 -10.170 -0.626 1.00 0.67 C ATOM 467 C LYS A 31 2.418 -11.041 -0.025 1.00 0.81 C ATOM 468 O LYS A 31 2.273 -11.577 1.074 1.00 0.99 O ATOM 469 CB LYS A 31 0.043 -10.974 -0.900 1.00 0.82 C ATOM 470 CG LYS A 31 0.260 -12.233 -1.703 1.00 0.89 C ATOM 471 CD LYS A 31 0.385 -13.429 -0.785 1.00 1.58 C ATOM 472 CE LYS A 31 -0.152 -14.689 -1.436 1.00 2.00 C ATOM 473 NZ LYS A 31 -1.572 -14.532 -1.854 1.00 2.72 N ATOM 0 H LYS A 31 1.314 -9.849 -2.704 1.00 0.60 H new ATOM 0 HA LYS A 31 1.081 -9.406 0.117 1.00 0.67 H new ATOM 0 HB2 LYS A 31 -0.416 -11.240 0.052 1.00 0.82 H new ATOM 0 HB3 LYS A 31 -0.667 -10.339 -1.429 1.00 0.82 H new ATOM 0 HG2 LYS A 31 -0.572 -12.381 -2.392 1.00 0.89 H new ATOM 0 HG3 LYS A 31 1.161 -12.135 -2.308 1.00 0.89 H new ATOM 0 HD2 LYS A 31 1.431 -13.575 -0.516 1.00 1.58 H new ATOM 0 HD3 LYS A 31 -0.158 -13.237 0.140 1.00 1.58 H new ATOM 0 HE2 LYS A 31 0.457 -14.938 -2.305 1.00 2.00 H new ATOM 0 HE3 LYS A 31 -0.068 -15.523 -0.739 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 -2.059 -15.448 -1.778 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 -2.041 -13.838 -1.237 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 -1.609 -14.200 -2.839 1.00 2.72 H new ATOM 487 N PHE A 32 3.520 -11.163 -0.749 1.00 0.88 N ATOM 488 CA PHE A 32 4.678 -11.908 -0.279 1.00 1.15 C ATOM 489 C PHE A 32 5.660 -11.001 0.461 1.00 1.25 C ATOM 490 O PHE A 32 6.599 -11.483 1.099 1.00 1.58 O ATOM 491 CB PHE A 32 5.368 -12.598 -1.456 1.00 1.33 C ATOM 492 CG PHE A 32 4.467 -13.574 -2.149 1.00 1.42 C ATOM 493 CD1 PHE A 32 4.349 -14.873 -1.684 1.00 1.57 C ATOM 494 CD2 PHE A 32 3.712 -13.185 -3.241 1.00 1.55 C ATOM 495 CE1 PHE A 32 3.502 -15.770 -2.305 1.00 1.72 C ATOM 496 CE2 PHE A 32 2.861 -14.074 -3.862 1.00 1.79 C ATOM 497 CZ PHE A 32 2.753 -15.367 -3.393 1.00 1.84 C ATOM 0 H PHE A 32 3.637 -10.751 -1.675 1.00 0.88 H new ATOM 0 HA PHE A 32 4.333 -12.665 0.425 1.00 1.15 H new ATOM 0 HB2 PHE A 32 5.703 -11.846 -2.170 1.00 1.33 H new ATOM 0 HB3 PHE A 32 6.257 -13.118 -1.099 1.00 1.33 H new ATOM 0 HD1 PHE A 32 4.925 -15.188 -0.827 1.00 1.57 H new ATOM 0 HD2 PHE A 32 3.790 -12.173 -3.611 1.00 1.55 H new ATOM 0 HE1 PHE A 32 3.426 -16.784 -1.941 1.00 1.72 H new ATOM 0 HE2 PHE A 32 2.279 -13.758 -4.715 1.00 1.79 H new ATOM 0 HZ PHE A 32 2.083 -16.063 -3.876 1.00 1.84 H new ATOM 507 N GLY A 33 5.454 -9.691 0.361 1.00 1.02 N ATOM 508 CA GLY A 33 6.281 -8.760 1.102 1.00 1.13 C ATOM 509 C GLY A 33 7.463 -8.282 0.298 1.00 1.18 C ATOM 510 O GLY A 33 8.503 -7.913 0.851 1.00 1.33 O ATOM 0 H GLY A 33 4.732 -9.261 -0.217 1.00 1.02 H new ATOM 0 HA2 GLY A 33 5.679 -7.903 1.404 1.00 1.13 H new ATOM 0 HA3 GLY A 33 6.635 -9.239 2.015 1.00 1.13 H new ATOM 514 N LYS A 34 7.306 -8.304 -1.009 1.00 1.09 N ATOM 515 CA LYS A 34 8.292 -7.733 -1.902 1.00 1.16 C ATOM 516 C LYS A 34 7.863 -6.319 -2.250 1.00 1.09 C ATOM 517 O LYS A 34 6.682 -6.074 -2.517 1.00 1.06 O ATOM 518 CB LYS A 34 8.395 -8.569 -3.167 1.00 1.21 C ATOM 519 CG LYS A 34 9.720 -8.458 -3.897 1.00 1.70 C ATOM 520 CD LYS A 34 10.843 -9.136 -3.126 1.00 1.87 C ATOM 521 CE LYS A 34 10.579 -10.628 -2.963 1.00 1.99 C ATOM 522 NZ LYS A 34 11.724 -11.337 -2.336 1.00 2.39 N ATOM 0 H LYS A 34 6.499 -8.714 -1.479 1.00 1.09 H new ATOM 0 HA LYS A 34 9.268 -7.719 -1.417 1.00 1.16 H new ATOM 0 HB2 LYS A 34 8.225 -9.614 -2.910 1.00 1.21 H new ATOM 0 HB3 LYS A 34 7.596 -8.274 -3.847 1.00 1.21 H new ATOM 0 HG2 LYS A 34 9.631 -8.911 -4.885 1.00 1.70 H new ATOM 0 HG3 LYS A 34 9.965 -7.407 -4.049 1.00 1.70 H new ATOM 0 HD2 LYS A 34 11.788 -8.986 -3.648 1.00 1.87 H new ATOM 0 HD3 LYS A 34 10.945 -8.673 -2.145 1.00 1.87 H new ATOM 0 HE2 LYS A 34 9.687 -10.773 -2.354 1.00 1.99 H new ATOM 0 HE3 LYS A 34 10.373 -11.067 -3.939 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 11.499 -12.348 -2.246 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 12.570 -11.223 -2.930 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 11.906 -10.937 -1.393 1.00 2.39 H new ATOM 536 N SER A 35 8.812 -5.408 -2.270 1.00 1.24 N ATOM 537 CA SER A 35 8.511 -3.995 -2.447 1.00 1.24 C ATOM 538 C SER A 35 8.019 -3.751 -3.866 1.00 1.03 C ATOM 539 O SER A 35 8.744 -3.975 -4.834 1.00 1.11 O ATOM 540 CB SER A 35 9.749 -3.144 -2.151 1.00 1.52 C ATOM 541 OG SER A 35 9.401 -1.795 -1.881 1.00 2.05 O ATOM 0 H SER A 35 9.805 -5.618 -2.166 1.00 1.24 H new ATOM 0 HA SER A 35 7.727 -3.706 -1.747 1.00 1.24 H new ATOM 0 HB2 SER A 35 10.283 -3.561 -1.297 1.00 1.52 H new ATOM 0 HB3 SER A 35 10.430 -3.182 -3.002 1.00 1.52 H new ATOM 0 HG SER A 35 10.213 -1.279 -1.694 1.00 2.05 H new ATOM 547 N MET A 36 6.778 -3.310 -3.983 1.00 0.86 N ATOM 548 CA MET A 36 6.141 -3.158 -5.276 1.00 0.70 C ATOM 549 C MET A 36 5.667 -1.724 -5.471 1.00 0.69 C ATOM 550 O MET A 36 5.251 -1.057 -4.528 1.00 0.94 O ATOM 551 CB MET A 36 4.987 -4.158 -5.390 1.00 0.58 C ATOM 552 CG MET A 36 4.202 -4.060 -6.684 1.00 0.87 C ATOM 553 SD MET A 36 2.715 -3.054 -6.522 1.00 0.90 S ATOM 554 CE MET A 36 1.829 -3.997 -5.283 1.00 0.45 C ATOM 0 H MET A 36 6.190 -3.050 -3.191 1.00 0.86 H new ATOM 0 HA MET A 36 6.859 -3.369 -6.068 1.00 0.70 H new ATOM 0 HB2 MET A 36 5.386 -5.168 -5.296 1.00 0.58 H new ATOM 0 HB3 MET A 36 4.306 -4.006 -4.553 1.00 0.58 H new ATOM 0 HG2 MET A 36 4.840 -3.636 -7.460 1.00 0.87 H new ATOM 0 HG3 MET A 36 3.924 -5.062 -7.012 1.00 0.87 H new ATOM 0 HE1 MET A 36 0.764 -3.778 -5.352 1.00 0.45 H new ATOM 0 HE2 MET A 36 1.992 -5.062 -5.451 1.00 0.45 H new ATOM 0 HE3 MET A 36 2.192 -3.726 -4.291 1.00 0.45 H new ATOM 564 N ASN A 37 5.747 -1.256 -6.702 1.00 0.61 N ATOM 565 CA ASN A 37 5.442 0.128 -7.019 1.00 0.63 C ATOM 566 C ASN A 37 4.282 0.216 -8.000 1.00 0.51 C ATOM 567 O ASN A 37 4.362 -0.274 -9.128 1.00 0.64 O ATOM 568 CB ASN A 37 6.691 0.815 -7.587 1.00 0.87 C ATOM 569 CG ASN A 37 7.367 -0.019 -8.661 1.00 1.13 C ATOM 570 OD1 ASN A 37 7.116 0.152 -9.855 1.00 1.92 O ATOM 571 ND2 ASN A 37 8.222 -0.938 -8.234 1.00 1.15 N ATOM 0 H ASN A 37 6.023 -1.819 -7.506 1.00 0.61 H new ATOM 0 HA ASN A 37 5.142 0.641 -6.105 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.413 1.784 -8.003 1.00 0.87 H new ATOM 0 HB3 ASN A 37 7.398 1.006 -6.779 1.00 0.87 H new ATOM 0 HD21 ASN A 37 8.702 -1.538 -8.904 1.00 1.15 H new ATOM 0 HD22 ASN A 37 8.399 -1.045 -7.235 1.00 1.15 H new ATOM 578 N MET A 38 3.201 0.832 -7.556 1.00 0.50 N ATOM 579 CA MET A 38 2.020 0.999 -8.385 1.00 0.52 C ATOM 580 C MET A 38 1.618 2.462 -8.444 1.00 0.58 C ATOM 581 O MET A 38 1.613 3.153 -7.422 1.00 0.63 O ATOM 582 CB MET A 38 0.857 0.165 -7.838 1.00 0.54 C ATOM 583 CG MET A 38 -0.452 0.387 -8.583 1.00 0.74 C ATOM 584 SD MET A 38 -1.867 -0.401 -7.790 1.00 0.73 S ATOM 585 CE MET A 38 -1.407 -2.130 -7.913 1.00 0.76 C ATOM 0 H MET A 38 3.116 1.227 -6.620 1.00 0.50 H new ATOM 0 HA MET A 38 2.259 0.655 -9.391 1.00 0.52 H new ATOM 0 HB2 MET A 38 1.121 -0.891 -7.891 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.712 0.405 -6.785 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.639 1.458 -8.663 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.353 0.004 -9.599 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.266 -2.754 -7.664 1.00 0.76 H new ATOM 0 HE2 MET A 38 -1.083 -2.349 -8.930 1.00 0.76 H new ATOM 0 HE3 MET A 38 -0.592 -2.340 -7.220 1.00 0.76 H new ATOM 595 N PRO A 39 1.293 2.953 -9.645 1.00 0.67 N ATOM 596 CA PRO A 39 0.810 4.313 -9.844 1.00 0.79 C ATOM 597 C PRO A 39 -0.647 4.468 -9.407 1.00 0.70 C ATOM 598 O PRO A 39 -1.215 3.593 -8.747 1.00 0.79 O ATOM 599 CB PRO A 39 0.939 4.534 -11.362 1.00 0.99 C ATOM 600 CG PRO A 39 1.659 3.335 -11.888 1.00 1.06 C ATOM 601 CD PRO A 39 1.393 2.231 -10.914 1.00 0.75 C ATOM 0 HA PRO A 39 1.374 5.035 -9.253 1.00 0.79 H new ATOM 0 HB2 PRO A 39 -0.042 4.637 -11.827 1.00 0.99 H new ATOM 0 HB3 PRO A 39 1.492 5.448 -11.579 1.00 0.99 H new ATOM 0 HG2 PRO A 39 1.301 3.071 -12.883 1.00 1.06 H new ATOM 0 HG3 PRO A 39 2.728 3.529 -11.975 1.00 1.06 H new ATOM 0 HD2 PRO A 39 0.475 1.693 -11.150 1.00 0.75 H new ATOM 0 HD3 PRO A 39 2.198 1.496 -10.902 1.00 0.75 H new ATOM 609 N GLU A 40 -1.248 5.575 -9.793 1.00 0.75 N ATOM 610 CA GLU A 40 -2.620 5.869 -9.417 1.00 0.81 C ATOM 611 C GLU A 40 -3.589 5.399 -10.499 1.00 0.68 C ATOM 612 O GLU A 40 -3.199 5.194 -11.648 1.00 0.79 O ATOM 613 CB GLU A 40 -2.799 7.370 -9.191 1.00 1.09 C ATOM 614 CG GLU A 40 -2.446 8.220 -10.399 1.00 1.50 C ATOM 615 CD GLU A 40 -2.763 9.683 -10.187 1.00 2.02 C ATOM 616 OE1 GLU A 40 -1.960 10.379 -9.531 1.00 2.41 O ATOM 617 OE2 GLU A 40 -3.808 10.144 -10.686 1.00 2.58 O ATOM 0 H GLU A 40 -0.807 6.291 -10.370 1.00 0.75 H new ATOM 0 HA GLU A 40 -2.838 5.336 -8.491 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -3.835 7.565 -8.912 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -2.179 7.677 -8.349 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -1.384 8.109 -10.620 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -2.992 7.855 -11.269 1.00 1.50 H new ATOM 624 N GLY A 41 -4.842 5.208 -10.114 1.00 0.68 N ATOM 625 CA GLY A 41 -5.877 4.872 -11.072 1.00 0.66 C ATOM 626 C GLY A 41 -5.966 3.388 -11.313 1.00 0.58 C ATOM 627 O GLY A 41 -6.764 2.920 -12.125 1.00 0.76 O ATOM 0 H GLY A 41 -5.163 5.280 -9.148 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -6.838 5.238 -10.710 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -5.676 5.381 -12.015 1.00 0.66 H new ATOM 631 N LYS A 42 -5.136 2.645 -10.604 1.00 0.50 N ATOM 632 CA LYS A 42 -5.143 1.203 -10.694 1.00 0.47 C ATOM 633 C LYS A 42 -6.296 0.634 -9.886 1.00 0.40 C ATOM 634 O LYS A 42 -6.467 0.969 -8.709 1.00 0.43 O ATOM 635 CB LYS A 42 -3.819 0.637 -10.182 1.00 0.58 C ATOM 636 CG LYS A 42 -2.636 0.873 -11.110 1.00 0.78 C ATOM 637 CD LYS A 42 -2.677 -0.064 -12.302 1.00 1.21 C ATOM 638 CE LYS A 42 -1.430 0.059 -13.162 1.00 1.43 C ATOM 639 NZ LYS A 42 -1.471 -0.879 -14.314 1.00 2.29 N ATOM 0 H LYS A 42 -4.445 3.023 -9.956 1.00 0.50 H new ATOM 0 HA LYS A 42 -5.269 0.919 -11.739 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -3.599 1.081 -9.211 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -3.933 -0.435 -10.023 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -2.643 1.906 -11.456 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.706 0.727 -10.561 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -2.777 -1.092 -11.953 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -3.558 0.155 -12.906 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -1.337 1.082 -13.527 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -0.547 -0.145 -12.556 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -0.606 -0.770 -14.881 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -1.535 -1.856 -13.964 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -2.301 -0.668 -14.904 1.00 2.29 H new ATOM 653 N VAL A 43 -7.094 -0.202 -10.528 1.00 0.42 N ATOM 654 CA VAL A 43 -8.187 -0.881 -9.854 1.00 0.41 C ATOM 655 C VAL A 43 -7.632 -1.944 -8.920 1.00 0.39 C ATOM 656 O VAL A 43 -7.296 -3.050 -9.345 1.00 0.54 O ATOM 657 CB VAL A 43 -9.156 -1.539 -10.859 1.00 0.46 C ATOM 658 CG1 VAL A 43 -10.350 -2.151 -10.141 1.00 0.50 C ATOM 659 CG2 VAL A 43 -9.614 -0.526 -11.896 1.00 0.51 C ATOM 0 H VAL A 43 -7.005 -0.427 -11.519 1.00 0.42 H new ATOM 0 HA VAL A 43 -8.742 -0.135 -9.286 1.00 0.41 H new ATOM 0 HB VAL A 43 -8.624 -2.341 -11.371 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -11.018 -2.608 -10.871 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -10.003 -2.911 -9.440 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -10.885 -1.373 -9.597 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -10.297 -1.006 -12.597 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -10.125 0.298 -11.399 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -8.749 -0.143 -12.437 1.00 0.51 H new ATOM 669 N MET A 44 -7.493 -1.592 -7.656 1.00 0.31 N ATOM 670 CA MET A 44 -7.016 -2.532 -6.666 1.00 0.31 C ATOM 671 C MET A 44 -8.199 -3.316 -6.125 1.00 0.29 C ATOM 672 O MET A 44 -8.970 -2.818 -5.309 1.00 0.40 O ATOM 673 CB MET A 44 -6.276 -1.797 -5.544 1.00 0.39 C ATOM 674 CG MET A 44 -5.030 -1.077 -6.035 1.00 0.49 C ATOM 675 SD MET A 44 -3.986 -0.443 -4.708 1.00 0.59 S ATOM 676 CE MET A 44 -4.961 0.915 -4.078 1.00 0.69 C ATOM 0 H MET A 44 -7.704 -0.662 -7.293 1.00 0.31 H new ATOM 0 HA MET A 44 -6.309 -3.225 -7.122 1.00 0.31 H new ATOM 0 HB2 MET A 44 -6.950 -1.075 -5.083 1.00 0.39 H new ATOM 0 HB3 MET A 44 -5.996 -2.512 -4.770 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.445 -1.761 -6.650 1.00 0.49 H new ATOM 0 HG3 MET A 44 -5.329 -0.248 -6.677 1.00 0.49 H new ATOM 0 HE1 MET A 44 -4.299 1.692 -3.696 1.00 0.69 H new ATOM 0 HE2 MET A 44 -5.576 1.324 -4.880 1.00 0.69 H new ATOM 0 HE3 MET A 44 -5.604 0.559 -3.273 1.00 0.69 H new ATOM 686 N GLU A 45 -8.345 -4.541 -6.599 1.00 0.32 N ATOM 687 CA GLU A 45 -9.487 -5.359 -6.244 1.00 0.29 C ATOM 688 C GLU A 45 -9.085 -6.396 -5.211 1.00 0.27 C ATOM 689 O GLU A 45 -8.225 -7.249 -5.458 1.00 0.35 O ATOM 690 CB GLU A 45 -10.064 -6.018 -7.498 1.00 0.39 C ATOM 691 CG GLU A 45 -11.322 -6.833 -7.260 1.00 0.39 C ATOM 692 CD GLU A 45 -11.852 -7.451 -8.537 1.00 0.52 C ATOM 693 OE1 GLU A 45 -12.531 -6.747 -9.308 1.00 0.75 O ATOM 694 OE2 GLU A 45 -11.598 -8.649 -8.779 1.00 0.73 O ATOM 0 H GLU A 45 -7.684 -4.990 -7.232 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.261 -4.730 -5.804 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -10.282 -5.243 -8.232 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -9.304 -6.666 -7.935 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.111 -7.621 -6.537 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.089 -6.195 -6.821 1.00 0.39 H new ATOM 701 N THR A 46 -9.700 -6.299 -4.047 1.00 0.22 N ATOM 702 CA THR A 46 -9.379 -7.177 -2.944 1.00 0.26 C ATOM 703 C THR A 46 -9.965 -8.562 -3.185 1.00 0.31 C ATOM 704 O THR A 46 -10.782 -8.747 -4.089 1.00 0.31 O ATOM 705 CB THR A 46 -9.908 -6.619 -1.608 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.326 -6.799 -1.523 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.577 -5.140 -1.470 1.00 0.33 C ATOM 0 H THR A 46 -10.429 -5.615 -3.843 1.00 0.22 H new ATOM 0 HA THR A 46 -8.293 -7.245 -2.882 1.00 0.26 H new ATOM 0 HB THR A 46 -9.423 -7.165 -0.799 1.00 0.32 H new ATOM 0 HG1 THR A 46 -11.584 -6.924 -0.586 1.00 0.37 H new ATOM 0 HG21 THR A 46 -9.960 -4.769 -0.520 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.496 -5.004 -1.503 1.00 0.33 H new ATOM 0 HG23 THR A 46 -10.037 -4.586 -2.288 1.00 0.33 H new ATOM 715 N ARG A 47 -9.565 -9.528 -2.370 1.00 0.46 N ATOM 716 CA ARG A 47 -10.045 -10.899 -2.510 1.00 0.55 C ATOM 717 C ARG A 47 -11.481 -11.033 -2.010 1.00 0.48 C ATOM 718 O ARG A 47 -12.050 -12.125 -1.999 1.00 0.53 O ATOM 719 CB ARG A 47 -9.115 -11.861 -1.772 1.00 0.82 C ATOM 720 CG ARG A 47 -7.774 -12.026 -2.470 1.00 1.00 C ATOM 721 CD ARG A 47 -6.768 -12.761 -1.603 1.00 0.98 C ATOM 722 NE ARG A 47 -7.205 -14.105 -1.240 1.00 1.56 N ATOM 723 CZ ARG A 47 -6.574 -14.871 -0.350 1.00 2.17 C ATOM 724 NH1 ARG A 47 -5.480 -14.422 0.255 1.00 2.46 N ATOM 725 NH2 ARG A 47 -7.037 -16.081 -0.075 1.00 3.05 N ATOM 0 H ARG A 47 -8.908 -9.389 -1.603 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.041 -11.158 -3.569 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -8.951 -11.496 -0.758 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -9.598 -12.834 -1.686 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -7.916 -12.572 -3.403 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -7.378 -11.045 -2.732 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -5.817 -12.824 -2.133 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -6.589 -12.185 -0.695 1.00 0.98 H new ATOM 0 HE ARG A 47 -8.039 -14.479 -1.692 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -5.123 -13.491 0.039 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -4.997 -15.008 0.936 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -7.875 -16.425 -0.544 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -6.556 -16.669 0.606 1.00 3.05 H new ATOM 739 N ASP A 48 -12.059 -9.909 -1.605 1.00 0.45 N ATOM 740 CA ASP A 48 -13.472 -9.851 -1.258 1.00 0.50 C ATOM 741 C ASP A 48 -14.265 -9.472 -2.497 1.00 0.41 C ATOM 742 O ASP A 48 -15.489 -9.571 -2.525 1.00 0.54 O ATOM 743 CB ASP A 48 -13.742 -8.803 -0.170 1.00 0.63 C ATOM 744 CG ASP A 48 -12.700 -8.783 0.925 1.00 1.33 C ATOM 745 OD1 ASP A 48 -11.681 -8.078 0.759 1.00 2.02 O ATOM 746 OD2 ASP A 48 -12.899 -9.446 1.962 1.00 1.66 O ATOM 0 H ASP A 48 -11.567 -9.021 -1.509 1.00 0.45 H new ATOM 0 HA ASP A 48 -13.770 -10.829 -0.880 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -13.790 -7.817 -0.632 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -14.719 -8.996 0.273 1.00 0.63 H new ATOM 751 N GLY A 49 -13.544 -9.036 -3.522 1.00 0.30 N ATOM 752 CA GLY A 49 -14.173 -8.496 -4.706 1.00 0.34 C ATOM 753 C GLY A 49 -14.425 -7.014 -4.554 1.00 0.33 C ATOM 754 O GLY A 49 -15.384 -6.473 -5.100 1.00 0.46 O ATOM 0 H GLY A 49 -12.524 -9.048 -3.551 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -13.538 -8.674 -5.574 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.115 -9.012 -4.890 1.00 0.34 H new ATOM 758 N THR A 50 -13.548 -6.358 -3.811 1.00 0.27 N ATOM 759 CA THR A 50 -13.707 -4.950 -3.490 1.00 0.30 C ATOM 760 C THR A 50 -12.731 -4.107 -4.288 1.00 0.27 C ATOM 761 O THR A 50 -11.518 -4.243 -4.148 1.00 0.27 O ATOM 762 CB THR A 50 -13.484 -4.713 -1.987 1.00 0.34 C ATOM 763 OG1 THR A 50 -14.284 -5.634 -1.232 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.836 -3.285 -1.590 1.00 0.41 C ATOM 0 H THR A 50 -12.710 -6.785 -3.415 1.00 0.27 H new ATOM 0 HA THR A 50 -14.724 -4.657 -3.751 1.00 0.30 H new ATOM 0 HB THR A 50 -12.428 -4.873 -1.771 1.00 0.34 H new ATOM 0 HG1 THR A 50 -13.951 -5.678 -0.311 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.667 -3.152 -0.521 1.00 0.41 H new ATOM 0 HG22 THR A 50 -13.209 -2.588 -2.146 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.884 -3.092 -1.818 1.00 0.41 H new ATOM 772 N LYS A 51 -13.271 -3.241 -5.124 1.00 0.30 N ATOM 773 CA LYS A 51 -12.463 -2.417 -5.985 1.00 0.32 C ATOM 774 C LYS A 51 -12.134 -1.090 -5.321 1.00 0.32 C ATOM 775 O LYS A 51 -13.020 -0.279 -5.043 1.00 0.41 O ATOM 776 CB LYS A 51 -13.191 -2.180 -7.297 1.00 0.41 C ATOM 777 CG LYS A 51 -13.392 -3.440 -8.113 1.00 0.58 C ATOM 778 CD LYS A 51 -13.972 -3.128 -9.478 1.00 0.63 C ATOM 779 CE LYS A 51 -14.307 -4.400 -10.230 1.00 0.91 C ATOM 780 NZ LYS A 51 -14.880 -4.117 -11.570 1.00 1.29 N ATOM 0 H LYS A 51 -14.276 -3.094 -5.221 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.525 -2.937 -6.180 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -14.163 -1.733 -7.088 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -12.629 -1.458 -7.890 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -12.439 -3.955 -8.230 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -14.058 -4.119 -7.580 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -14.870 -2.521 -9.365 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -13.259 -2.538 -10.054 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -13.406 -5.004 -10.341 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -15.017 -4.989 -9.649 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -15.095 -5.013 -12.052 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -15.753 -3.562 -11.464 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -14.193 -3.577 -12.134 1.00 1.29 H new ATOM 794 N ILE A 52 -10.858 -0.886 -5.063 1.00 0.28 N ATOM 795 CA ILE A 52 -10.378 0.345 -4.475 1.00 0.30 C ATOM 796 C ILE A 52 -9.439 1.047 -5.444 1.00 0.28 C ATOM 797 O ILE A 52 -8.561 0.420 -6.038 1.00 0.34 O ATOM 798 CB ILE A 52 -9.649 0.076 -3.144 1.00 0.34 C ATOM 799 CG1 ILE A 52 -10.606 -0.594 -2.153 1.00 0.46 C ATOM 800 CG2 ILE A 52 -9.093 1.372 -2.571 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.945 -1.050 -0.871 1.00 0.44 C ATOM 0 H ILE A 52 -10.126 -1.570 -5.256 1.00 0.28 H new ATOM 0 HA ILE A 52 -11.237 0.984 -4.271 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.811 -0.597 -3.327 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -11.407 0.104 -1.908 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -11.070 -1.454 -2.636 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -8.581 1.164 -1.631 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -8.389 1.810 -3.278 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.910 2.071 -2.392 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.689 -1.514 -0.223 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -9.163 -1.774 -1.102 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -9.506 -0.192 -0.363 1.00 0.44 H new ATOM 813 N ILE A 53 -9.631 2.339 -5.613 1.00 0.38 N ATOM 814 CA ILE A 53 -8.841 3.100 -6.564 1.00 0.40 C ATOM 815 C ILE A 53 -7.657 3.765 -5.892 1.00 0.43 C ATOM 816 O ILE A 53 -7.804 4.459 -4.883 1.00 0.56 O ATOM 817 CB ILE A 53 -9.698 4.160 -7.288 1.00 0.50 C ATOM 818 CG1 ILE A 53 -10.763 3.465 -8.137 1.00 0.61 C ATOM 819 CG2 ILE A 53 -8.832 5.087 -8.139 1.00 0.61 C ATOM 820 CD1 ILE A 53 -10.214 2.331 -8.974 1.00 0.85 C ATOM 0 H ILE A 53 -10.327 2.886 -5.105 1.00 0.38 H new ATOM 0 HA ILE A 53 -8.467 2.393 -7.304 1.00 0.40 H new ATOM 0 HB ILE A 53 -10.192 4.781 -6.541 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -11.545 3.079 -7.483 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -11.230 4.199 -8.794 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -9.465 5.822 -8.636 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -8.112 5.600 -7.501 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -8.300 4.501 -8.888 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -11.021 1.881 -9.552 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -9.453 2.715 -9.653 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -9.772 1.578 -8.321 1.00 0.85 H new ATOM 832 N MET A 54 -6.477 3.538 -6.445 1.00 0.45 N ATOM 833 CA MET A 54 -5.286 4.189 -5.944 1.00 0.56 C ATOM 834 C MET A 54 -5.183 5.577 -6.558 1.00 0.57 C ATOM 835 O MET A 54 -5.609 5.786 -7.686 1.00 0.87 O ATOM 836 CB MET A 54 -4.030 3.379 -6.267 1.00 0.68 C ATOM 837 CG MET A 54 -2.948 3.575 -5.219 1.00 0.74 C ATOM 838 SD MET A 54 -1.513 2.489 -5.395 1.00 0.72 S ATOM 839 CE MET A 54 -0.670 2.840 -3.857 1.00 0.88 C ATOM 0 H MET A 54 -6.322 2.912 -7.235 1.00 0.45 H new ATOM 0 HA MET A 54 -5.360 4.265 -4.859 1.00 0.56 H new ATOM 0 HB2 MET A 54 -4.286 2.321 -6.332 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.648 3.675 -7.244 1.00 0.68 H new ATOM 0 HG2 MET A 54 -2.609 4.610 -5.257 1.00 0.74 H new ATOM 0 HG3 MET A 54 -3.385 3.419 -4.233 1.00 0.74 H new ATOM 0 HE1 MET A 54 0.404 2.893 -4.035 1.00 0.88 H new ATOM 0 HE2 MET A 54 -1.019 3.793 -3.460 1.00 0.88 H new ATOM 0 HE3 MET A 54 -0.880 2.048 -3.138 1.00 0.88 H new ATOM 849 N LYS A 55 -4.639 6.524 -5.822 1.00 0.71 N ATOM 850 CA LYS A 55 -4.519 7.882 -6.320 1.00 0.78 C ATOM 851 C LYS A 55 -3.214 8.492 -5.825 1.00 1.43 C ATOM 852 O LYS A 55 -2.561 7.914 -4.954 1.00 2.27 O ATOM 853 CB LYS A 55 -5.730 8.707 -5.868 1.00 1.18 C ATOM 854 CG LYS A 55 -5.903 10.026 -6.602 1.00 1.66 C ATOM 855 CD LYS A 55 -6.033 9.828 -8.101 1.00 2.11 C ATOM 856 CE LYS A 55 -6.317 11.142 -8.807 1.00 2.40 C ATOM 857 NZ LYS A 55 -6.277 11.000 -10.284 1.00 2.84 N ATOM 0 H LYS A 55 -4.274 6.381 -4.880 1.00 0.71 H new ATOM 0 HA LYS A 55 -4.501 7.879 -7.410 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -6.632 8.110 -6.003 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -5.638 8.909 -4.801 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -6.789 10.537 -6.225 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -5.050 10.672 -6.394 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -5.114 9.393 -8.494 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -6.835 9.120 -8.309 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -7.297 11.511 -8.505 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -5.585 11.887 -8.495 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -6.187 11.940 -10.721 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -5.462 10.413 -10.554 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -7.154 10.548 -10.613 1.00 2.84 H new ATOM 871 N GLY A 56 -2.836 9.644 -6.383 1.00 1.46 N ATOM 872 CA GLY A 56 -1.589 10.293 -6.015 1.00 2.18 C ATOM 873 C GLY A 56 -1.500 10.600 -4.534 1.00 2.19 C ATOM 874 O GLY A 56 -0.406 10.644 -3.968 1.00 2.50 O ATOM 0 H GLY A 56 -3.379 10.141 -7.089 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -0.754 9.653 -6.299 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -1.487 11.220 -6.580 1.00 2.18 H new ATOM 878 N ASN A 57 -2.650 10.812 -3.907 1.00 2.02 N ATOM 879 CA ASN A 57 -2.713 11.047 -2.469 1.00 2.15 C ATOM 880 C ASN A 57 -2.240 9.828 -1.683 1.00 1.68 C ATOM 881 O ASN A 57 -1.591 9.974 -0.654 1.00 1.87 O ATOM 882 CB ASN A 57 -4.126 11.458 -2.033 1.00 2.49 C ATOM 883 CG ASN A 57 -5.217 10.859 -2.902 1.00 2.39 C ATOM 884 OD1 ASN A 57 -5.611 11.452 -3.901 1.00 2.99 O ATOM 885 ND2 ASN A 57 -5.715 9.693 -2.532 1.00 2.01 N ATOM 0 H ASN A 57 -3.557 10.826 -4.374 1.00 2.02 H new ATOM 0 HA ASN A 57 -2.037 11.872 -2.246 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -4.284 11.151 -0.999 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -4.206 12.545 -2.058 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -6.453 9.255 -3.084 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -5.362 9.230 -1.695 1.00 2.01 H new ATOM 892 N GLU A 58 -2.529 8.632 -2.180 1.00 1.20 N ATOM 893 CA GLU A 58 -2.084 7.413 -1.508 1.00 0.96 C ATOM 894 C GLU A 58 -0.650 7.135 -1.895 1.00 1.36 C ATOM 895 O GLU A 58 0.231 7.040 -1.042 1.00 2.18 O ATOM 896 CB GLU A 58 -2.959 6.212 -1.878 1.00 0.98 C ATOM 897 CG GLU A 58 -4.436 6.520 -1.881 1.00 1.73 C ATOM 898 CD GLU A 58 -4.928 7.093 -0.567 1.00 2.85 C ATOM 899 OE1 GLU A 58 -5.309 6.308 0.321 1.00 3.43 O ATOM 900 OE2 GLU A 58 -4.951 8.331 -0.428 1.00 3.54 O ATOM 0 H GLU A 58 -3.063 8.478 -3.035 1.00 1.20 H new ATOM 0 HA GLU A 58 -2.166 7.564 -0.432 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -2.669 5.852 -2.865 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -2.766 5.402 -1.174 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -4.652 7.227 -2.682 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -4.990 5.608 -2.103 1.00 1.73 H new ATOM 907 N ILE A 59 -0.448 7.053 -3.208 1.00 1.30 N ATOM 908 CA ILE A 59 0.830 6.750 -3.833 1.00 1.88 C ATOM 909 C ILE A 59 1.426 5.427 -3.316 1.00 2.09 C ATOM 910 O ILE A 59 0.911 4.833 -2.373 1.00 2.60 O ATOM 911 CB ILE A 59 1.840 7.926 -3.701 1.00 2.49 C ATOM 912 CG1 ILE A 59 2.698 8.006 -4.964 1.00 2.94 C ATOM 913 CG2 ILE A 59 2.721 7.795 -2.459 1.00 3.01 C ATOM 914 CD1 ILE A 59 3.755 9.091 -4.921 1.00 3.35 C ATOM 0 H ILE A 59 -1.196 7.201 -3.885 1.00 1.30 H new ATOM 0 HA ILE A 59 0.633 6.618 -4.897 1.00 1.88 H new ATOM 0 HB ILE A 59 1.270 8.848 -3.586 1.00 2.49 H new ATOM 0 HG12 ILE A 59 3.185 7.044 -5.122 1.00 2.94 H new ATOM 0 HG13 ILE A 59 2.049 8.179 -5.822 1.00 2.94 H new ATOM 0 HG21 ILE A 59 3.409 8.639 -2.410 1.00 3.01 H new ATOM 0 HG22 ILE A 59 2.094 7.786 -1.567 1.00 3.01 H new ATOM 0 HG23 ILE A 59 3.289 6.866 -2.512 1.00 3.01 H new ATOM 0 HD11 ILE A 59 4.322 9.084 -5.852 1.00 3.35 H new ATOM 0 HD12 ILE A 59 3.275 10.062 -4.796 1.00 3.35 H new ATOM 0 HD13 ILE A 59 4.430 8.909 -4.084 1.00 3.35 H new ATOM 926 N PHE A 60 2.487 4.941 -3.966 1.00 2.28 N ATOM 927 CA PHE A 60 3.070 3.646 -3.604 1.00 2.66 C ATOM 928 C PHE A 60 3.508 3.628 -2.137 1.00 1.77 C ATOM 929 O PHE A 60 3.228 2.665 -1.431 1.00 2.14 O ATOM 930 CB PHE A 60 4.236 3.275 -4.537 1.00 3.63 C ATOM 931 CG PHE A 60 5.388 4.243 -4.531 1.00 3.96 C ATOM 932 CD1 PHE A 60 5.334 5.413 -5.274 1.00 4.13 C ATOM 933 CD2 PHE A 60 6.530 3.979 -3.788 1.00 4.39 C ATOM 934 CE1 PHE A 60 6.390 6.301 -5.272 1.00 4.56 C ATOM 935 CE2 PHE A 60 7.590 4.864 -3.783 1.00 4.85 C ATOM 936 CZ PHE A 60 7.521 6.025 -4.526 1.00 4.87 C ATOM 0 H PHE A 60 2.955 5.418 -4.737 1.00 2.28 H new ATOM 0 HA PHE A 60 2.295 2.890 -3.730 1.00 2.66 H new ATOM 0 HB2 PHE A 60 4.607 2.290 -4.255 1.00 3.63 H new ATOM 0 HB3 PHE A 60 3.855 3.193 -5.555 1.00 3.63 H new ATOM 0 HD1 PHE A 60 4.454 5.632 -5.861 1.00 4.13 H new ATOM 0 HD2 PHE A 60 6.590 3.071 -3.207 1.00 4.39 H new ATOM 0 HE1 PHE A 60 6.333 7.210 -5.852 1.00 4.56 H new ATOM 0 HE2 PHE A 60 8.472 4.648 -3.198 1.00 4.85 H new ATOM 0 HZ PHE A 60 8.350 6.717 -4.525 1.00 4.87 H new ATOM 946 N ARG A 61 4.210 4.692 -1.722 1.00 1.34 N ATOM 947 CA ARG A 61 4.529 4.972 -0.311 1.00 1.41 C ATOM 948 C ARG A 61 4.823 3.707 0.508 1.00 1.27 C ATOM 949 O ARG A 61 3.989 3.253 1.290 1.00 1.80 O ATOM 950 CB ARG A 61 3.371 5.767 0.306 1.00 2.01 C ATOM 951 CG ARG A 61 3.655 6.376 1.670 1.00 2.97 C ATOM 952 CD ARG A 61 2.579 7.391 2.030 1.00 3.85 C ATOM 953 NE ARG A 61 2.768 7.984 3.357 1.00 4.38 N ATOM 954 CZ ARG A 61 3.571 9.018 3.615 1.00 5.08 C ATOM 955 NH1 ARG A 61 4.320 9.545 2.652 1.00 5.37 N ATOM 956 NH2 ARG A 61 3.626 9.527 4.840 1.00 5.75 N ATOM 0 H ARG A 61 4.578 5.393 -2.365 1.00 1.34 H new ATOM 0 HA ARG A 61 5.449 5.557 -0.285 1.00 1.41 H new ATOM 0 HB2 ARG A 61 3.095 6.567 -0.381 1.00 2.01 H new ATOM 0 HB3 ARG A 61 2.506 5.109 0.393 1.00 2.01 H new ATOM 0 HG2 ARG A 61 3.692 5.591 2.426 1.00 2.97 H new ATOM 0 HG3 ARG A 61 4.632 6.859 1.664 1.00 2.97 H new ATOM 0 HD2 ARG A 61 2.571 8.184 1.282 1.00 3.85 H new ATOM 0 HD3 ARG A 61 1.603 6.906 1.991 1.00 3.85 H new ATOM 0 HE ARG A 61 2.250 7.578 4.137 1.00 4.38 H new ATOM 0 HH11 ARG A 61 4.283 9.159 1.709 1.00 5.37 H new ATOM 0 HH12 ARG A 61 4.932 10.335 2.856 1.00 5.37 H new ATOM 0 HH21 ARG A 61 3.054 9.128 5.584 1.00 5.75 H new ATOM 0 HH22 ARG A 61 4.240 10.317 5.037 1.00 5.75 H new ATOM 970 N LEU A 62 6.006 3.133 0.323 1.00 1.17 N ATOM 971 CA LEU A 62 6.367 1.927 1.059 1.00 1.24 C ATOM 972 C LEU A 62 7.635 2.155 1.878 1.00 1.69 C ATOM 973 O LEU A 62 7.577 2.725 2.966 1.00 2.20 O ATOM 974 CB LEU A 62 6.533 0.735 0.106 1.00 1.13 C ATOM 975 CG LEU A 62 6.157 -0.641 0.685 1.00 1.09 C ATOM 976 CD1 LEU A 62 7.126 -1.085 1.766 1.00 1.43 C ATOM 977 CD2 LEU A 62 4.745 -0.618 1.242 1.00 1.34 C ATOM 0 H LEU A 62 6.721 3.476 -0.319 1.00 1.17 H new ATOM 0 HA LEU A 62 5.557 1.693 1.749 1.00 1.24 H new ATOM 0 HB2 LEU A 62 5.924 0.914 -0.780 1.00 1.13 H new ATOM 0 HB3 LEU A 62 7.571 0.699 -0.223 1.00 1.13 H new ATOM 0 HG LEU A 62 6.212 -1.359 -0.133 1.00 1.09 H new ATOM 0 HD11 LEU A 62 6.824 -2.060 2.147 1.00 1.43 H new ATOM 0 HD12 LEU A 62 8.130 -1.154 1.348 1.00 1.43 H new ATOM 0 HD13 LEU A 62 7.120 -0.360 2.580 1.00 1.43 H new ATOM 0 HD21 LEU A 62 4.497 -1.599 1.647 1.00 1.34 H new ATOM 0 HD22 LEU A 62 4.678 0.128 2.034 1.00 1.34 H new ATOM 0 HD23 LEU A 62 4.044 -0.366 0.446 1.00 1.34 H new