USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=20 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 46 THR OG1 : rot 130:sc= 0.559 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= -0.317 USER MOD Set 2.1: A 26 MET CE :methyl 168:sc= -2.16! (180deg=-2.97!) USER MOD Set 2.2: A 28 MET CE :methyl 171:sc= -1.49 (180deg=-1.66) USER MOD Set 2.3: A 44 MET CE :methyl 151:sc= -2.09! (180deg=-3.65!) USER MOD Set 2.4: A 57 ASN : amide:sc= -0.227 K(o=-6,f=-6.8) USER MOD Set 3.1: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 17 LYS NZ :NH3+ 162:sc= 0 (180deg=0) USER MOD Set 3.3: A 19 HIS : no HD1:sc= 0.387 K(o=0.39,f=-6.4!) USER MOD Single : A 3 MET CE :methyl 145:sc= -2.35 (180deg=-4.59!) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0534 USER MOD Single : A 5 ASN :FLIP amide:sc= -0.0746 F(o=-1.6!,f=-0.075) USER MOD Single : A 8 LYS NZ :NH3+ 140:sc= -0.182 (180deg=-0.794) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -4.84! C(o=-4.8!,f=-11!) USER MOD Single : A 16 SER OG : rot -86:sc= 1.32 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 149:sc= 1.03 (180deg=0.398) USER MOD Single : A 30 ASN : amide:sc= -4.66! C(o=-4.7!,f=-12!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 36 MET CE :methyl -148:sc= -1.31 (180deg=-3.49) USER MOD Single : A 37 ASN : amide:sc= -0.0659 X(o=-0.066,f=-0.041) USER MOD Single : A 38 MET CE :methyl -163:sc= -0.0682 (180deg=-0.533) USER MOD Single : A 42 LYS NZ :NH3+ -167:sc= -0.013 (180deg=-0.187) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl -168:sc= -9.53! (180deg=-11.1!) USER MOD Single : A 55 LYS NZ :NH3+ 166:sc= -0.0304 (180deg=-0.25) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 7.785 -1.616 9.215 1.00 1.46 N ATOM 20 CA ASP A 2 7.753 -2.548 10.336 1.00 1.49 C ATOM 21 C ASP A 2 6.327 -2.818 10.777 1.00 1.38 C ATOM 22 O ASP A 2 6.093 -3.298 11.889 1.00 2.02 O ATOM 23 CB ASP A 2 8.554 -1.985 11.512 1.00 1.67 C ATOM 24 CG ASP A 2 10.000 -1.714 11.156 1.00 2.47 C ATOM 25 OD1 ASP A 2 10.274 -0.681 10.517 1.00 2.86 O ATOM 26 OD2 ASP A 2 10.870 -2.539 11.523 1.00 3.19 O ATOM 0 HA ASP A 2 8.200 -3.486 10.007 1.00 1.49 H new ATOM 0 HB2 ASP A 2 8.089 -1.061 11.854 1.00 1.67 H new ATOM 0 HB3 ASP A 2 8.514 -2.689 12.344 1.00 1.67 H new ATOM 31 N MET A 3 5.377 -2.506 9.893 1.00 1.15 N ATOM 32 CA MET A 3 3.956 -2.682 10.170 1.00 1.05 C ATOM 33 C MET A 3 3.572 -1.967 11.462 1.00 1.07 C ATOM 34 O MET A 3 2.670 -2.390 12.183 1.00 1.14 O ATOM 35 CB MET A 3 3.632 -4.171 10.249 1.00 1.24 C ATOM 36 CG MET A 3 4.016 -4.940 8.992 1.00 1.36 C ATOM 37 SD MET A 3 2.828 -4.761 7.639 1.00 1.67 S ATOM 38 CE MET A 3 3.189 -3.111 7.051 1.00 2.13 C ATOM 0 H MET A 3 5.574 -2.125 8.968 1.00 1.15 H new ATOM 0 HA MET A 3 3.374 -2.241 9.361 1.00 1.05 H new ATOM 0 HB2 MET A 3 4.152 -4.604 11.104 1.00 1.24 H new ATOM 0 HB3 MET A 3 2.564 -4.294 10.429 1.00 1.24 H new ATOM 0 HG2 MET A 3 4.994 -4.599 8.653 1.00 1.36 H new ATOM 0 HG3 MET A 3 4.115 -5.997 9.239 1.00 1.36 H new ATOM 0 HE1 MET A 3 3.058 -3.073 5.970 1.00 2.13 H new ATOM 0 HE2 MET A 3 2.511 -2.400 7.523 1.00 2.13 H new ATOM 0 HE3 MET A 3 4.218 -2.853 7.301 1.00 2.13 H new ATOM 48 N SER A 4 4.245 -0.855 11.716 1.00 1.15 N ATOM 49 CA SER A 4 4.090 -0.119 12.954 1.00 1.28 C ATOM 50 C SER A 4 2.800 0.698 12.968 1.00 1.07 C ATOM 51 O SER A 4 2.257 0.994 14.033 1.00 1.18 O ATOM 52 CB SER A 4 5.305 0.791 13.147 1.00 1.60 C ATOM 53 OG SER A 4 5.647 1.436 11.927 1.00 2.47 O ATOM 0 H SER A 4 4.914 -0.440 11.067 1.00 1.15 H new ATOM 0 HA SER A 4 4.026 -0.830 13.777 1.00 1.28 H new ATOM 0 HB2 SER A 4 5.089 1.538 13.911 1.00 1.60 H new ATOM 0 HB3 SER A 4 6.152 0.205 13.504 1.00 1.60 H new ATOM 0 HG SER A 4 6.425 2.015 12.070 1.00 2.47 H new ATOM 59 N ASN A 5 2.308 1.060 11.788 1.00 0.92 N ATOM 60 CA ASN A 5 1.100 1.879 11.696 1.00 0.84 C ATOM 61 C ASN A 5 0.058 1.279 10.766 1.00 0.63 C ATOM 62 O ASN A 5 -0.889 1.961 10.384 1.00 0.61 O ATOM 63 CB ASN A 5 1.433 3.296 11.224 1.00 1.04 C ATOM 64 CG ASN A 5 2.023 4.167 12.316 1.00 1.37 C ATOM 65 OD1 ASN A 5 1.611 3.940 13.555 1.00 1.95 O flip ATOM 66 ND2 ASN A 5 2.834 5.051 12.048 1.00 1.83 N flip ATOM 0 H ASN A 5 2.720 0.804 10.891 1.00 0.92 H new ATOM 0 HA ASN A 5 0.680 1.913 12.701 1.00 0.84 H new ATOM 0 HB2 ASN A 5 2.137 3.239 10.394 1.00 1.04 H new ATOM 0 HB3 ASN A 5 0.527 3.767 10.842 1.00 1.04 H new ATOM 0 HD21 ASN A 5 3.129 5.197 11.082 1.00 1.83 H new ATOM 0 HD22 ASN A 5 3.212 5.638 12.791 1.00 1.83 H new ATOM 73 N VAL A 6 0.207 0.014 10.408 1.00 0.58 N ATOM 74 CA VAL A 6 -0.762 -0.618 9.523 1.00 0.45 C ATOM 75 C VAL A 6 -2.003 -1.026 10.312 1.00 0.46 C ATOM 76 O VAL A 6 -1.906 -1.655 11.367 1.00 0.57 O ATOM 77 CB VAL A 6 -0.167 -1.838 8.775 1.00 0.47 C ATOM 78 CG1 VAL A 6 0.391 -2.859 9.747 1.00 1.05 C ATOM 79 CG2 VAL A 6 -1.202 -2.475 7.859 1.00 1.12 C ATOM 0 H VAL A 6 0.974 -0.587 10.709 1.00 0.58 H new ATOM 0 HA VAL A 6 -1.041 0.114 8.765 1.00 0.45 H new ATOM 0 HB VAL A 6 0.656 -1.478 8.158 1.00 0.47 H new ATOM 0 HG11 VAL A 6 0.801 -3.703 9.192 1.00 1.05 H new ATOM 0 HG12 VAL A 6 1.179 -2.400 10.344 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -0.405 -3.209 10.404 1.00 1.05 H new ATOM 0 HG21 VAL A 6 -0.758 -3.328 7.346 1.00 1.12 H new ATOM 0 HG22 VAL A 6 -2.054 -2.810 8.450 1.00 1.12 H new ATOM 0 HG23 VAL A 6 -1.536 -1.743 7.123 1.00 1.12 H new ATOM 89 N VAL A 7 -3.166 -0.635 9.813 1.00 0.41 N ATOM 90 CA VAL A 7 -4.418 -0.896 10.503 1.00 0.48 C ATOM 91 C VAL A 7 -5.198 -2.019 9.817 1.00 0.44 C ATOM 92 O VAL A 7 -5.999 -2.715 10.448 1.00 0.58 O ATOM 93 CB VAL A 7 -5.287 0.383 10.586 1.00 0.58 C ATOM 94 CG1 VAL A 7 -5.690 0.867 9.200 1.00 1.33 C ATOM 95 CG2 VAL A 7 -6.512 0.158 11.461 1.00 1.12 C ATOM 0 H VAL A 7 -3.268 -0.134 8.930 1.00 0.41 H new ATOM 0 HA VAL A 7 -4.174 -1.213 11.517 1.00 0.48 H new ATOM 0 HB VAL A 7 -4.682 1.163 11.049 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -6.299 1.766 9.292 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.796 1.092 8.619 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -6.264 0.090 8.696 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -7.103 1.073 11.501 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -7.116 -0.647 11.042 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -6.195 -0.113 12.468 1.00 1.12 H new ATOM 105 N LYS A 8 -4.954 -2.204 8.527 1.00 0.35 N ATOM 106 CA LYS A 8 -5.625 -3.247 7.767 1.00 0.40 C ATOM 107 C LYS A 8 -4.810 -3.616 6.538 1.00 0.32 C ATOM 108 O LYS A 8 -4.098 -2.784 5.979 1.00 0.39 O ATOM 109 CB LYS A 8 -7.023 -2.804 7.351 1.00 0.57 C ATOM 110 CG LYS A 8 -7.859 -3.958 6.845 1.00 0.84 C ATOM 111 CD LYS A 8 -9.330 -3.636 6.890 1.00 0.84 C ATOM 112 CE LYS A 8 -10.164 -4.878 6.653 1.00 1.38 C ATOM 113 NZ LYS A 8 -9.857 -5.954 7.633 1.00 1.76 N ATOM 0 H LYS A 8 -4.295 -1.644 7.985 1.00 0.35 H new ATOM 0 HA LYS A 8 -5.717 -4.124 8.408 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -7.523 -2.340 8.201 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -6.946 -2.045 6.573 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -7.569 -4.197 5.822 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.661 -4.844 7.448 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -9.582 -3.204 7.858 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -9.565 -2.886 6.135 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -11.221 -4.621 6.716 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -9.985 -5.247 5.643 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -10.739 -6.424 7.920 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -9.220 -6.650 7.196 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -9.397 -5.541 8.469 1.00 1.76 H new ATOM 127 N THR A 9 -4.916 -4.865 6.128 1.00 0.33 N ATOM 128 CA THR A 9 -4.207 -5.352 4.959 1.00 0.29 C ATOM 129 C THR A 9 -5.147 -6.169 4.085 1.00 0.32 C ATOM 130 O THR A 9 -5.811 -7.086 4.567 1.00 0.47 O ATOM 131 CB THR A 9 -2.988 -6.208 5.363 1.00 0.33 C ATOM 132 OG1 THR A 9 -2.044 -5.405 6.083 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.310 -6.815 4.145 1.00 0.36 C ATOM 0 H THR A 9 -5.492 -5.567 6.592 1.00 0.33 H new ATOM 0 HA THR A 9 -3.846 -4.490 4.397 1.00 0.29 H new ATOM 0 HB THR A 9 -3.345 -7.019 5.998 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.274 -5.955 6.338 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.455 -7.412 4.464 1.00 0.36 H new ATOM 0 HG22 THR A 9 -3.018 -7.450 3.613 1.00 0.36 H new ATOM 0 HG23 THR A 9 -1.970 -6.018 3.483 1.00 0.36 H new ATOM 141 N TYR A 10 -5.220 -5.822 2.809 1.00 0.26 N ATOM 142 CA TYR A 10 -6.095 -6.524 1.883 1.00 0.28 C ATOM 143 C TYR A 10 -5.277 -7.392 0.940 1.00 0.26 C ATOM 144 O TYR A 10 -4.268 -6.938 0.390 1.00 0.31 O ATOM 145 CB TYR A 10 -6.915 -5.546 1.034 1.00 0.32 C ATOM 146 CG TYR A 10 -7.608 -4.436 1.798 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.717 -4.685 2.595 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.157 -3.130 1.697 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.352 -3.659 3.273 1.00 0.42 C ATOM 150 CE2 TYR A 10 -7.786 -2.102 2.366 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.882 -2.369 3.154 1.00 0.34 C ATOM 152 OH TYR A 10 -9.512 -1.342 3.823 1.00 0.35 O ATOM 0 H TYR A 10 -4.685 -5.060 2.392 1.00 0.26 H new ATOM 0 HA TYR A 10 -6.769 -7.137 2.482 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.255 -5.095 0.293 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -7.669 -6.112 0.487 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -9.090 -5.694 2.687 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.296 -2.913 1.082 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -10.212 -3.868 3.892 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.420 -1.090 2.272 1.00 0.35 H new ATOM 0 HH TYR A 10 -9.053 -0.497 3.632 1.00 0.35 H new ATOM 162 N ASP A 11 -5.702 -8.635 0.760 1.00 0.29 N ATOM 163 CA ASP A 11 -5.147 -9.472 -0.294 1.00 0.31 C ATOM 164 C ASP A 11 -5.832 -9.121 -1.602 1.00 0.29 C ATOM 165 O ASP A 11 -7.046 -9.289 -1.743 1.00 0.33 O ATOM 166 CB ASP A 11 -5.331 -10.966 0.002 1.00 0.41 C ATOM 167 CG ASP A 11 -4.290 -11.522 0.956 1.00 1.11 C ATOM 168 OD1 ASP A 11 -3.162 -11.817 0.509 1.00 1.55 O ATOM 169 OD2 ASP A 11 -4.585 -11.646 2.161 1.00 1.75 O ATOM 0 H ASP A 11 -6.423 -9.083 1.325 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.075 -9.283 -0.356 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -6.323 -11.126 0.424 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -5.290 -11.523 -0.934 1.00 0.41 H new ATOM 174 N LEU A 12 -5.063 -8.605 -2.545 1.00 0.27 N ATOM 175 CA LEU A 12 -5.609 -8.189 -3.825 1.00 0.28 C ATOM 176 C LEU A 12 -5.812 -9.389 -4.743 1.00 0.31 C ATOM 177 O LEU A 12 -5.037 -10.345 -4.708 1.00 0.35 O ATOM 178 CB LEU A 12 -4.681 -7.172 -4.500 1.00 0.30 C ATOM 179 CG LEU A 12 -4.780 -5.722 -4.005 1.00 0.38 C ATOM 180 CD1 LEU A 12 -6.227 -5.317 -3.786 1.00 0.84 C ATOM 181 CD2 LEU A 12 -3.963 -5.520 -2.746 1.00 0.67 C ATOM 0 H LEU A 12 -4.057 -8.464 -2.448 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.576 -7.721 -3.641 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.653 -7.508 -4.368 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.885 -7.182 -5.571 1.00 0.30 H new ATOM 0 HG LEU A 12 -4.366 -5.076 -4.780 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -6.267 -4.286 -3.436 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.775 -5.403 -4.724 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.679 -5.971 -3.041 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -4.051 -4.484 -2.417 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.332 -6.182 -1.963 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -2.917 -5.748 -2.951 1.00 0.67 H new ATOM 193 N GLN A 13 -6.852 -9.329 -5.571 1.00 0.39 N ATOM 194 CA GLN A 13 -7.103 -10.370 -6.565 1.00 0.48 C ATOM 195 C GLN A 13 -5.955 -10.424 -7.567 1.00 0.51 C ATOM 196 O GLN A 13 -5.663 -11.468 -8.154 1.00 0.61 O ATOM 197 CB GLN A 13 -8.415 -10.101 -7.308 1.00 0.66 C ATOM 198 CG GLN A 13 -9.659 -10.231 -6.445 1.00 0.90 C ATOM 199 CD GLN A 13 -9.911 -11.653 -5.977 1.00 0.94 C ATOM 200 OE1 GLN A 13 -8.983 -12.437 -5.786 1.00 1.77 O ATOM 201 NE2 GLN A 13 -11.173 -11.994 -5.791 1.00 1.12 N ATOM 0 H GLN A 13 -7.534 -8.571 -5.574 1.00 0.39 H new ATOM 0 HA GLN A 13 -7.179 -11.326 -6.047 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -8.382 -9.096 -7.728 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -8.494 -10.794 -8.145 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -9.561 -9.580 -5.576 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -10.524 -9.881 -7.009 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -11.915 -11.315 -5.960 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -11.406 -12.936 -5.478 1.00 1.12 H new ATOM 210 N ASP A 14 -5.304 -9.282 -7.731 1.00 0.54 N ATOM 211 CA ASP A 14 -4.177 -9.136 -8.643 1.00 0.71 C ATOM 212 C ASP A 14 -3.004 -10.001 -8.202 1.00 0.68 C ATOM 213 O ASP A 14 -2.195 -10.450 -9.018 1.00 0.90 O ATOM 214 CB ASP A 14 -3.765 -7.663 -8.695 1.00 0.87 C ATOM 215 CG ASP A 14 -2.451 -7.433 -9.412 1.00 1.26 C ATOM 216 OD1 ASP A 14 -2.442 -7.451 -10.664 1.00 1.84 O ATOM 217 OD2 ASP A 14 -1.424 -7.241 -8.730 1.00 1.58 O ATOM 0 H ASP A 14 -5.543 -8.425 -7.233 1.00 0.54 H new ATOM 0 HA ASP A 14 -4.477 -9.468 -9.637 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -4.548 -7.091 -9.194 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -3.688 -7.278 -7.678 1.00 0.87 H new ATOM 222 N GLY A 15 -2.938 -10.260 -6.910 1.00 0.51 N ATOM 223 CA GLY A 15 -1.849 -11.040 -6.374 1.00 0.60 C ATOM 224 C GLY A 15 -0.950 -10.207 -5.493 1.00 0.50 C ATOM 225 O GLY A 15 -0.095 -10.733 -4.784 1.00 0.68 O ATOM 0 H GLY A 15 -3.620 -9.943 -6.221 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -2.248 -11.877 -5.800 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -1.267 -11.463 -7.192 1.00 0.60 H new ATOM 229 N SER A 16 -1.138 -8.897 -5.556 1.00 0.37 N ATOM 230 CA SER A 16 -0.424 -7.978 -4.692 1.00 0.31 C ATOM 231 C SER A 16 -1.102 -7.905 -3.333 1.00 0.23 C ATOM 232 O SER A 16 -2.166 -8.494 -3.129 1.00 0.26 O ATOM 233 CB SER A 16 -0.378 -6.591 -5.330 1.00 0.41 C ATOM 234 OG SER A 16 -1.517 -6.366 -6.148 1.00 0.91 O ATOM 0 H SER A 16 -1.785 -8.447 -6.203 1.00 0.37 H new ATOM 0 HA SER A 16 0.595 -8.339 -4.557 1.00 0.31 H new ATOM 0 HB2 SER A 16 -0.330 -5.830 -4.551 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.528 -6.492 -5.928 1.00 0.41 H new ATOM 0 HG SER A 16 -1.352 -6.725 -7.045 1.00 0.91 H new ATOM 240 N LYS A 17 -0.496 -7.191 -2.403 1.00 0.21 N ATOM 241 CA LYS A 17 -1.086 -7.032 -1.097 1.00 0.22 C ATOM 242 C LYS A 17 -0.853 -5.617 -0.585 1.00 0.28 C ATOM 243 O LYS A 17 0.275 -5.136 -0.549 1.00 0.52 O ATOM 244 CB LYS A 17 -0.503 -8.069 -0.138 1.00 0.28 C ATOM 245 CG LYS A 17 -1.208 -8.116 1.201 1.00 0.66 C ATOM 246 CD LYS A 17 -1.368 -9.542 1.713 1.00 0.84 C ATOM 247 CE LYS A 17 -0.049 -10.302 1.788 1.00 1.06 C ATOM 248 NZ LYS A 17 0.911 -9.697 2.749 1.00 1.30 N ATOM 0 H LYS A 17 0.398 -6.717 -2.531 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.162 -7.192 -1.163 1.00 0.22 H new ATOM 0 HB2 LYS A 17 -0.557 -9.053 -0.603 1.00 0.28 H new ATOM 0 HB3 LYS A 17 0.553 -7.850 0.023 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -0.645 -7.531 1.928 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -2.190 -7.651 1.110 1.00 0.66 H new ATOM 0 HD2 LYS A 17 -1.823 -9.517 2.703 1.00 0.84 H new ATOM 0 HD3 LYS A 17 -2.054 -10.081 1.060 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -0.246 -11.334 2.079 1.00 1.06 H new ATOM 0 HE3 LYS A 17 0.405 -10.331 0.798 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 1.645 -10.393 2.991 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 1.355 -8.862 2.317 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 0.405 -9.412 3.612 1.00 1.30 H new ATOM 262 N VAL A 18 -1.921 -4.958 -0.179 1.00 0.20 N ATOM 263 CA VAL A 18 -1.834 -3.570 0.233 1.00 0.23 C ATOM 264 C VAL A 18 -1.899 -3.454 1.747 1.00 0.21 C ATOM 265 O VAL A 18 -2.764 -4.046 2.396 1.00 0.25 O ATOM 266 CB VAL A 18 -2.947 -2.713 -0.418 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.329 -3.263 -0.108 1.00 0.31 C ATOM 268 CG2 VAL A 18 -2.842 -1.265 0.026 1.00 0.34 C ATOM 0 H VAL A 18 -2.857 -5.360 -0.126 1.00 0.20 H new ATOM 0 HA VAL A 18 -0.872 -3.187 -0.108 1.00 0.23 H new ATOM 0 HB VAL A 18 -2.804 -2.758 -1.498 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.085 -2.636 -0.581 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.410 -4.280 -0.491 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.485 -3.268 0.971 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -3.634 -0.682 -0.444 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -2.944 -1.208 1.110 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -1.872 -0.864 -0.269 1.00 0.34 H new ATOM 278 N HIS A 19 -0.958 -2.716 2.311 1.00 0.22 N ATOM 279 CA HIS A 19 -0.935 -2.494 3.745 1.00 0.22 C ATOM 280 C HIS A 19 -1.413 -1.083 4.013 1.00 0.23 C ATOM 281 O HIS A 19 -0.709 -0.120 3.723 1.00 0.31 O ATOM 282 CB HIS A 19 0.469 -2.685 4.327 1.00 0.29 C ATOM 283 CG HIS A 19 1.228 -3.841 3.753 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.744 -5.134 3.708 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.443 -3.873 3.167 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.635 -5.912 3.114 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.675 -5.170 2.777 1.00 0.39 N ATOM 0 H HIS A 19 -0.202 -2.262 1.799 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.587 -3.223 4.226 1.00 0.22 H new ATOM 0 HB2 HIS A 19 1.043 -1.773 4.164 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.386 -2.821 5.405 1.00 0.29 H new ATOM 0 HD2 HIS A 19 3.110 -3.034 3.030 1.00 0.32 H new ATOM 0 HE1 HIS A 19 1.530 -6.972 2.935 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.514 -5.506 2.304 1.00 0.39 H new ATOM 296 N VAL A 20 -2.617 -0.964 4.526 1.00 0.20 N ATOM 297 CA VAL A 20 -3.212 0.340 4.751 1.00 0.27 C ATOM 298 C VAL A 20 -2.879 0.820 6.147 1.00 0.29 C ATOM 299 O VAL A 20 -3.192 0.156 7.139 1.00 0.35 O ATOM 300 CB VAL A 20 -4.741 0.291 4.572 1.00 0.35 C ATOM 301 CG1 VAL A 20 -5.291 1.678 4.308 1.00 0.57 C ATOM 302 CG2 VAL A 20 -5.112 -0.658 3.445 1.00 0.73 C ATOM 0 H VAL A 20 -3.205 -1.752 4.796 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.803 1.033 4.016 1.00 0.27 H new ATOM 0 HB VAL A 20 -5.186 -0.081 5.495 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -6.373 1.623 4.184 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -5.055 2.329 5.149 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.842 2.081 3.400 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -6.196 -0.682 3.331 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.657 -0.315 2.516 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.750 -1.659 3.678 1.00 0.73 H new ATOM 312 N PHE A 21 -2.229 1.963 6.225 1.00 0.34 N ATOM 313 CA PHE A 21 -1.758 2.466 7.491 1.00 0.41 C ATOM 314 C PHE A 21 -2.721 3.503 8.052 1.00 0.50 C ATOM 315 O PHE A 21 -3.620 3.978 7.357 1.00 0.57 O ATOM 316 CB PHE A 21 -0.362 3.068 7.342 1.00 0.46 C ATOM 317 CG PHE A 21 0.589 2.218 6.538 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.148 1.072 7.087 1.00 0.46 C ATOM 319 CD2 PHE A 21 0.913 2.553 5.231 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.012 0.285 6.350 1.00 0.50 C ATOM 321 CE2 PHE A 21 1.773 1.767 4.492 1.00 0.49 C ATOM 322 CZ PHE A 21 2.363 0.668 5.058 1.00 0.52 C ATOM 0 H PHE A 21 -2.017 2.558 5.424 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.706 1.631 8.189 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -0.448 4.046 6.869 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.061 3.230 8.334 1.00 0.46 H new ATOM 0 HD1 PHE A 21 0.905 0.793 8.101 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.487 3.440 4.787 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.413 -0.623 6.774 1.00 0.50 H new ATOM 0 HE2 PHE A 21 1.982 2.019 3.463 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.097 0.101 4.505 1.00 0.52 H new ATOM 332 N LYS A 22 -2.507 3.858 9.307 1.00 0.56 N ATOM 333 CA LYS A 22 -3.370 4.793 10.018 1.00 0.69 C ATOM 334 C LYS A 22 -3.145 6.230 9.565 1.00 0.82 C ATOM 335 O LYS A 22 -3.750 7.159 10.096 1.00 1.03 O ATOM 336 CB LYS A 22 -3.107 4.686 11.514 1.00 0.78 C ATOM 337 CG LYS A 22 -3.345 3.296 12.067 1.00 0.90 C ATOM 338 CD LYS A 22 -3.102 3.246 13.562 1.00 1.14 C ATOM 339 CE LYS A 22 -3.248 1.831 14.094 1.00 1.17 C ATOM 340 NZ LYS A 22 -3.159 1.787 15.574 1.00 1.77 N ATOM 0 H LYS A 22 -1.729 3.507 9.865 1.00 0.56 H new ATOM 0 HA LYS A 22 -4.404 4.531 9.794 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -2.077 4.978 11.716 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -3.748 5.393 12.040 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -4.368 2.988 11.853 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -2.687 2.586 11.566 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -2.102 3.619 13.783 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -3.808 3.903 14.070 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -4.206 1.420 13.775 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -2.471 1.199 13.664 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 -3.263 0.805 15.899 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 -2.235 2.156 15.877 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -3.916 2.370 15.985 1.00 1.77 H new ATOM 354 N ASP A 23 -2.273 6.408 8.583 1.00 0.84 N ATOM 355 CA ASP A 23 -1.959 7.733 8.064 1.00 1.06 C ATOM 356 C ASP A 23 -3.024 8.171 7.061 1.00 1.15 C ATOM 357 O ASP A 23 -2.997 9.291 6.549 1.00 1.40 O ATOM 358 CB ASP A 23 -0.578 7.722 7.399 1.00 1.14 C ATOM 359 CG ASP A 23 -0.065 9.114 7.076 1.00 1.26 C ATOM 360 OD1 ASP A 23 0.423 9.798 8.000 1.00 1.41 O ATOM 361 OD2 ASP A 23 -0.140 9.528 5.903 1.00 1.83 O ATOM 0 H ASP A 23 -1.768 5.648 8.127 1.00 0.84 H new ATOM 0 HA ASP A 23 -1.946 8.442 8.892 1.00 1.06 H new ATOM 0 HB2 ASP A 23 0.133 7.223 8.058 1.00 1.14 H new ATOM 0 HB3 ASP A 23 -0.627 7.137 6.481 1.00 1.14 H new ATOM 366 N GLY A 24 -3.971 7.281 6.789 1.00 1.05 N ATOM 367 CA GLY A 24 -4.992 7.561 5.797 1.00 1.21 C ATOM 368 C GLY A 24 -4.520 7.186 4.411 1.00 1.09 C ATOM 369 O GLY A 24 -5.195 7.447 3.415 1.00 1.27 O ATOM 0 H GLY A 24 -4.050 6.369 7.239 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -5.899 7.007 6.038 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -5.248 8.620 5.823 1.00 1.21 H new ATOM 373 N LYS A 25 -3.348 6.574 4.360 1.00 0.85 N ATOM 374 CA LYS A 25 -2.733 6.171 3.110 1.00 0.76 C ATOM 375 C LYS A 25 -2.354 4.706 3.183 1.00 0.55 C ATOM 376 O LYS A 25 -2.251 4.135 4.270 1.00 0.49 O ATOM 377 CB LYS A 25 -1.498 7.021 2.829 1.00 0.92 C ATOM 378 CG LYS A 25 -1.783 8.512 2.843 1.00 1.38 C ATOM 379 CD LYS A 25 -0.509 9.322 2.716 1.00 1.95 C ATOM 380 CE LYS A 25 -0.765 10.805 2.938 1.00 2.74 C ATOM 381 NZ LYS A 25 -1.450 11.061 4.230 1.00 3.23 N ATOM 0 H LYS A 25 -2.797 6.343 5.187 1.00 0.85 H new ATOM 0 HA LYS A 25 -3.445 6.319 2.298 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -0.733 6.797 3.573 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -1.088 6.745 1.857 1.00 0.92 H new ATOM 0 HG2 LYS A 25 -2.458 8.762 2.024 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -2.293 8.777 3.769 1.00 1.38 H new ATOM 0 HD2 LYS A 25 0.223 8.966 3.441 1.00 1.95 H new ATOM 0 HD3 LYS A 25 -0.078 9.171 1.726 1.00 1.95 H new ATOM 0 HE2 LYS A 25 0.182 11.344 2.916 1.00 2.74 H new ATOM 0 HE3 LYS A 25 -1.373 11.195 2.121 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 -1.159 11.989 4.599 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 -2.480 11.054 4.084 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 -1.192 10.320 4.913 1.00 3.23 H new ATOM 395 N MET A 26 -2.150 4.102 2.033 1.00 0.53 N ATOM 396 CA MET A 26 -1.838 2.690 1.962 1.00 0.43 C ATOM 397 C MET A 26 -0.501 2.519 1.268 1.00 0.50 C ATOM 398 O MET A 26 0.022 3.476 0.695 1.00 0.90 O ATOM 399 CB MET A 26 -2.944 1.951 1.204 1.00 0.52 C ATOM 400 CG MET A 26 -4.280 2.674 1.262 1.00 0.54 C ATOM 401 SD MET A 26 -5.678 1.681 0.695 1.00 0.84 S ATOM 402 CE MET A 26 -5.226 1.375 -1.008 1.00 1.06 C ATOM 0 H MET A 26 -2.195 4.570 1.128 1.00 0.53 H new ATOM 0 HA MET A 26 -1.776 2.268 2.965 1.00 0.43 H new ATOM 0 HB2 MET A 26 -2.646 1.830 0.162 1.00 0.52 H new ATOM 0 HB3 MET A 26 -3.059 0.951 1.621 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.465 2.991 2.288 1.00 0.54 H new ATOM 0 HG3 MET A 26 -4.219 3.577 0.655 1.00 0.54 H new ATOM 0 HE1 MET A 26 -5.876 0.606 -1.424 1.00 1.06 H new ATOM 0 HE2 MET A 26 -5.335 2.294 -1.584 1.00 1.06 H new ATOM 0 HE3 MET A 26 -4.190 1.039 -1.055 1.00 1.06 H new ATOM 412 N GLY A 27 0.058 1.327 1.332 1.00 0.39 N ATOM 413 CA GLY A 27 1.316 1.075 0.673 1.00 0.45 C ATOM 414 C GLY A 27 1.288 -0.184 -0.153 1.00 0.37 C ATOM 415 O GLY A 27 0.605 -1.152 0.195 1.00 0.42 O ATOM 0 H GLY A 27 -0.336 0.528 1.829 1.00 0.39 H new ATOM 0 HA2 GLY A 27 1.564 1.921 0.032 1.00 0.45 H new ATOM 0 HA3 GLY A 27 2.106 0.999 1.420 1.00 0.45 H new ATOM 419 N MET A 28 2.054 -0.177 -1.229 1.00 0.45 N ATOM 420 CA MET A 28 2.023 -1.262 -2.189 1.00 0.48 C ATOM 421 C MET A 28 3.259 -2.120 -2.091 1.00 0.46 C ATOM 422 O MET A 28 4.383 -1.655 -2.262 1.00 0.57 O ATOM 423 CB MET A 28 1.883 -0.721 -3.603 1.00 0.62 C ATOM 424 CG MET A 28 0.532 -0.105 -3.875 1.00 0.73 C ATOM 425 SD MET A 28 -0.583 -1.192 -4.769 1.00 0.76 S ATOM 426 CE MET A 28 -1.463 -1.996 -3.432 1.00 0.41 C ATOM 0 H MET A 28 2.707 0.572 -1.459 1.00 0.45 H new ATOM 0 HA MET A 28 1.157 -1.881 -1.955 1.00 0.48 H new ATOM 0 HB2 MET A 28 2.657 0.026 -3.777 1.00 0.62 H new ATOM 0 HB3 MET A 28 2.055 -1.530 -4.313 1.00 0.62 H new ATOM 0 HG2 MET A 28 0.072 0.175 -2.928 1.00 0.73 H new ATOM 0 HG3 MET A 28 0.668 0.813 -4.447 1.00 0.73 H new ATOM 0 HE1 MET A 28 -2.292 -2.575 -3.839 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.784 -2.660 -2.897 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.849 -1.242 -2.746 1.00 0.41 H new ATOM 436 N GLU A 29 3.024 -3.375 -1.812 1.00 0.41 N ATOM 437 CA GLU A 29 4.057 -4.377 -1.744 1.00 0.45 C ATOM 438 C GLU A 29 3.469 -5.644 -2.315 1.00 0.50 C ATOM 439 O GLU A 29 2.261 -5.856 -2.205 1.00 0.80 O ATOM 440 CB GLU A 29 4.471 -4.567 -0.278 1.00 0.52 C ATOM 441 CG GLU A 29 5.425 -5.702 -0.002 1.00 0.90 C ATOM 442 CD GLU A 29 5.630 -5.877 1.485 1.00 1.66 C ATOM 443 OE1 GLU A 29 4.807 -6.552 2.133 1.00 2.22 O ATOM 444 OE2 GLU A 29 6.634 -5.350 2.010 1.00 2.06 O ATOM 0 H GLU A 29 2.090 -3.738 -1.622 1.00 0.41 H new ATOM 0 HA GLU A 29 4.946 -4.092 -2.306 1.00 0.45 H new ATOM 0 HB2 GLU A 29 4.928 -3.641 0.073 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.570 -4.723 0.316 1.00 0.52 H new ATOM 0 HG2 GLU A 29 5.035 -6.625 -0.431 1.00 0.90 H new ATOM 0 HG3 GLU A 29 6.382 -5.505 -0.486 1.00 0.90 H new ATOM 451 N ASN A 30 4.262 -6.470 -2.964 1.00 0.49 N ATOM 452 CA ASN A 30 3.715 -7.723 -3.425 1.00 0.57 C ATOM 453 C ASN A 30 3.414 -8.578 -2.208 1.00 0.57 C ATOM 454 O ASN A 30 3.911 -8.297 -1.114 1.00 0.72 O ATOM 455 CB ASN A 30 4.618 -8.440 -4.438 1.00 0.74 C ATOM 456 CG ASN A 30 5.933 -8.966 -3.884 1.00 0.87 C ATOM 457 OD1 ASN A 30 6.058 -9.301 -2.708 1.00 1.56 O ATOM 458 ND2 ASN A 30 6.925 -9.055 -4.749 1.00 1.08 N ATOM 0 H ASN A 30 5.246 -6.306 -3.177 1.00 0.49 H new ATOM 0 HA ASN A 30 2.795 -7.529 -3.977 1.00 0.57 H new ATOM 0 HB2 ASN A 30 4.064 -9.275 -4.865 1.00 0.74 H new ATOM 0 HB3 ASN A 30 4.837 -7.752 -5.254 1.00 0.74 H new ATOM 0 HD21 ASN A 30 7.833 -9.411 -4.449 1.00 1.08 H new ATOM 0 HD22 ASN A 30 6.784 -8.768 -5.718 1.00 1.08 H new ATOM 465 N LYS A 31 2.608 -9.599 -2.379 1.00 0.60 N ATOM 466 CA LYS A 31 2.086 -10.338 -1.237 1.00 0.67 C ATOM 467 C LYS A 31 3.216 -10.965 -0.397 1.00 0.81 C ATOM 468 O LYS A 31 3.012 -11.320 0.763 1.00 0.99 O ATOM 469 CB LYS A 31 1.085 -11.399 -1.719 1.00 0.82 C ATOM 470 CG LYS A 31 1.683 -12.776 -1.927 1.00 0.89 C ATOM 471 CD LYS A 31 1.583 -13.605 -0.661 1.00 1.58 C ATOM 472 CE LYS A 31 0.293 -14.400 -0.627 1.00 2.00 C ATOM 473 NZ LYS A 31 0.178 -15.214 0.608 1.00 2.72 N ATOM 0 H LYS A 31 2.297 -9.941 -3.288 1.00 0.60 H new ATOM 0 HA LYS A 31 1.565 -9.639 -0.583 1.00 0.67 H new ATOM 0 HB2 LYS A 31 0.276 -11.474 -0.993 1.00 0.82 H new ATOM 0 HB3 LYS A 31 0.642 -11.063 -2.657 1.00 0.82 H new ATOM 0 HG2 LYS A 31 1.165 -13.283 -2.741 1.00 0.89 H new ATOM 0 HG3 LYS A 31 2.728 -12.682 -2.224 1.00 0.89 H new ATOM 0 HD2 LYS A 31 2.433 -14.284 -0.600 1.00 1.58 H new ATOM 0 HD3 LYS A 31 1.634 -12.951 0.210 1.00 1.58 H new ATOM 0 HE2 LYS A 31 -0.555 -13.719 -0.693 1.00 2.00 H new ATOM 0 HE3 LYS A 31 0.246 -15.053 -1.498 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 -0.717 -15.743 0.593 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 0.974 -15.882 0.659 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 0.197 -14.589 1.439 1.00 2.72 H new ATOM 487 N PHE A 32 4.408 -11.064 -0.979 1.00 0.88 N ATOM 488 CA PHE A 32 5.524 -11.753 -0.339 1.00 1.15 C ATOM 489 C PHE A 32 6.413 -10.798 0.453 1.00 1.25 C ATOM 490 O PHE A 32 7.221 -11.234 1.273 1.00 1.58 O ATOM 491 CB PHE A 32 6.353 -12.484 -1.398 1.00 1.33 C ATOM 492 CG PHE A 32 5.508 -13.355 -2.270 1.00 1.42 C ATOM 493 CD1 PHE A 32 4.991 -14.542 -1.780 1.00 1.57 C ATOM 494 CD2 PHE A 32 5.197 -12.972 -3.565 1.00 1.55 C ATOM 495 CE1 PHE A 32 4.179 -15.335 -2.564 1.00 1.72 C ATOM 496 CE2 PHE A 32 4.376 -13.758 -4.354 1.00 1.79 C ATOM 497 CZ PHE A 32 3.870 -14.944 -3.851 1.00 1.84 C ATOM 0 H PHE A 32 4.626 -10.674 -1.896 1.00 0.88 H new ATOM 0 HA PHE A 32 5.108 -12.471 0.368 1.00 1.15 H new ATOM 0 HB2 PHE A 32 6.878 -11.754 -2.015 1.00 1.33 H new ATOM 0 HB3 PHE A 32 7.113 -13.092 -0.907 1.00 1.33 H new ATOM 0 HD1 PHE A 32 5.226 -14.851 -0.772 1.00 1.57 H new ATOM 0 HD2 PHE A 32 5.599 -12.052 -3.962 1.00 1.55 H new ATOM 0 HE1 PHE A 32 3.785 -16.261 -2.171 1.00 1.72 H new ATOM 0 HE2 PHE A 32 4.131 -13.447 -5.359 1.00 1.79 H new ATOM 0 HZ PHE A 32 3.233 -15.563 -4.466 1.00 1.84 H new ATOM 507 N GLY A 33 6.280 -9.501 0.204 1.00 1.02 N ATOM 508 CA GLY A 33 7.074 -8.530 0.931 1.00 1.13 C ATOM 509 C GLY A 33 8.270 -8.060 0.136 1.00 1.18 C ATOM 510 O GLY A 33 9.239 -7.533 0.690 1.00 1.33 O ATOM 0 H GLY A 33 5.640 -9.106 -0.485 1.00 1.02 H new ATOM 0 HA2 GLY A 33 6.451 -7.673 1.188 1.00 1.13 H new ATOM 0 HA3 GLY A 33 7.413 -8.970 1.869 1.00 1.13 H new ATOM 514 N LYS A 34 8.201 -8.260 -1.165 1.00 1.09 N ATOM 515 CA LYS A 34 9.228 -7.780 -2.069 1.00 1.16 C ATOM 516 C LYS A 34 8.805 -6.442 -2.665 1.00 1.09 C ATOM 517 O LYS A 34 7.616 -6.208 -2.905 1.00 1.06 O ATOM 518 CB LYS A 34 9.487 -8.817 -3.163 1.00 1.21 C ATOM 519 CG LYS A 34 10.643 -9.765 -2.864 1.00 1.70 C ATOM 520 CD LYS A 34 10.427 -10.552 -1.578 1.00 1.87 C ATOM 521 CE LYS A 34 11.598 -11.478 -1.293 1.00 1.99 C ATOM 522 NZ LYS A 34 11.472 -12.155 0.026 1.00 2.39 N ATOM 0 H LYS A 34 7.437 -8.756 -1.623 1.00 1.09 H new ATOM 0 HA LYS A 34 10.157 -7.630 -1.519 1.00 1.16 H new ATOM 0 HB2 LYS A 34 8.581 -9.403 -3.314 1.00 1.21 H new ATOM 0 HB3 LYS A 34 9.691 -8.298 -4.099 1.00 1.21 H new ATOM 0 HG2 LYS A 34 10.765 -10.459 -3.696 1.00 1.70 H new ATOM 0 HG3 LYS A 34 11.568 -9.194 -2.787 1.00 1.70 H new ATOM 0 HD2 LYS A 34 10.295 -9.862 -0.745 1.00 1.87 H new ATOM 0 HD3 LYS A 34 9.510 -11.136 -1.656 1.00 1.87 H new ATOM 0 HE2 LYS A 34 11.665 -12.229 -2.080 1.00 1.99 H new ATOM 0 HE3 LYS A 34 12.526 -10.906 -1.319 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 12.292 -12.776 0.177 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 11.435 -11.441 0.781 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 10.601 -12.722 0.043 1.00 2.39 H new ATOM 536 N SER A 35 9.784 -5.573 -2.887 1.00 1.24 N ATOM 537 CA SER A 35 9.538 -4.204 -3.329 1.00 1.24 C ATOM 538 C SER A 35 8.721 -4.160 -4.620 1.00 1.03 C ATOM 539 O SER A 35 9.170 -4.618 -5.675 1.00 1.11 O ATOM 540 CB SER A 35 10.872 -3.476 -3.517 1.00 1.52 C ATOM 541 OG SER A 35 11.668 -3.566 -2.343 1.00 2.05 O ATOM 0 H SER A 35 10.772 -5.797 -2.766 1.00 1.24 H new ATOM 0 HA SER A 35 8.953 -3.701 -2.559 1.00 1.24 H new ATOM 0 HB2 SER A 35 11.411 -3.907 -4.361 1.00 1.52 H new ATOM 0 HB3 SER A 35 10.689 -2.429 -3.758 1.00 1.52 H new ATOM 0 HG SER A 35 12.516 -3.096 -2.486 1.00 2.05 H new ATOM 547 N MET A 36 7.518 -3.610 -4.522 1.00 0.86 N ATOM 548 CA MET A 36 6.630 -3.487 -5.660 1.00 0.70 C ATOM 549 C MET A 36 6.168 -2.042 -5.794 1.00 0.69 C ATOM 550 O MET A 36 5.947 -1.360 -4.795 1.00 0.94 O ATOM 551 CB MET A 36 5.435 -4.434 -5.496 1.00 0.58 C ATOM 552 CG MET A 36 4.469 -4.415 -6.666 1.00 0.87 C ATOM 553 SD MET A 36 3.075 -3.289 -6.429 1.00 0.90 S ATOM 554 CE MET A 36 2.187 -4.125 -5.121 1.00 0.45 C ATOM 0 H MET A 36 7.135 -3.239 -3.652 1.00 0.86 H new ATOM 0 HA MET A 36 7.161 -3.766 -6.570 1.00 0.70 H new ATOM 0 HB2 MET A 36 5.805 -5.450 -5.360 1.00 0.58 H new ATOM 0 HB3 MET A 36 4.895 -4.167 -4.588 1.00 0.58 H new ATOM 0 HG2 MET A 36 5.009 -4.128 -7.568 1.00 0.87 H new ATOM 0 HG3 MET A 36 4.088 -5.423 -6.829 1.00 0.87 H new ATOM 0 HE1 MET A 36 1.118 -3.941 -5.232 1.00 0.45 H new ATOM 0 HE2 MET A 36 2.379 -5.196 -5.178 1.00 0.45 H new ATOM 0 HE3 MET A 36 2.522 -3.747 -4.155 1.00 0.45 H new ATOM 564 N ASN A 37 6.052 -1.573 -7.021 1.00 0.61 N ATOM 565 CA ASN A 37 5.687 -0.192 -7.276 1.00 0.63 C ATOM 566 C ASN A 37 4.607 -0.101 -8.345 1.00 0.51 C ATOM 567 O ASN A 37 4.860 -0.286 -9.537 1.00 0.64 O ATOM 568 CB ASN A 37 6.925 0.619 -7.679 1.00 0.87 C ATOM 569 CG ASN A 37 7.832 -0.134 -8.635 1.00 1.13 C ATOM 570 OD1 ASN A 37 7.717 -0.016 -9.854 1.00 1.92 O ATOM 571 ND2 ASN A 37 8.745 -0.915 -8.077 1.00 1.15 N ATOM 0 H ASN A 37 6.206 -2.131 -7.861 1.00 0.61 H new ATOM 0 HA ASN A 37 5.280 0.231 -6.357 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.607 1.552 -8.145 1.00 0.87 H new ATOM 0 HB3 ASN A 37 7.488 0.885 -6.784 1.00 0.87 H new ATOM 0 HD21 ASN A 37 9.387 -1.448 -8.663 1.00 1.15 H new ATOM 0 HD22 ASN A 37 8.806 -0.983 -7.061 1.00 1.15 H new ATOM 578 N MET A 38 3.395 0.177 -7.896 1.00 0.50 N ATOM 579 CA MET A 38 2.260 0.330 -8.789 1.00 0.52 C ATOM 580 C MET A 38 1.973 1.804 -9.029 1.00 0.58 C ATOM 581 O MET A 38 1.946 2.601 -8.086 1.00 0.63 O ATOM 582 CB MET A 38 1.024 -0.342 -8.193 1.00 0.54 C ATOM 583 CG MET A 38 -0.225 -0.163 -9.039 1.00 0.74 C ATOM 584 SD MET A 38 -1.696 -0.849 -8.266 1.00 0.73 S ATOM 585 CE MET A 38 -1.241 -2.580 -8.156 1.00 0.76 C ATOM 0 H MET A 38 3.171 0.302 -6.909 1.00 0.50 H new ATOM 0 HA MET A 38 2.502 -0.146 -9.739 1.00 0.52 H new ATOM 0 HB2 MET A 38 1.222 -1.407 -8.070 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.842 0.065 -7.198 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.381 0.899 -9.227 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.073 -0.640 -10.007 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.134 -3.181 -7.986 1.00 0.76 H new ATOM 0 HE2 MET A 38 -0.766 -2.891 -9.086 1.00 0.76 H new ATOM 0 HE3 MET A 38 -0.546 -2.722 -7.328 1.00 0.76 H new ATOM 595 N PRO A 39 1.774 2.188 -10.295 1.00 0.67 N ATOM 596 CA PRO A 39 1.371 3.546 -10.645 1.00 0.79 C ATOM 597 C PRO A 39 -0.002 3.881 -10.074 1.00 0.70 C ATOM 598 O PRO A 39 -0.928 3.068 -10.138 1.00 0.79 O ATOM 599 CB PRO A 39 1.330 3.536 -12.176 1.00 0.99 C ATOM 600 CG PRO A 39 1.211 2.098 -12.552 1.00 1.06 C ATOM 601 CD PRO A 39 1.936 1.335 -11.484 1.00 0.75 C ATOM 0 HA PRO A 39 2.052 4.296 -10.242 1.00 0.79 H new ATOM 0 HB2 PRO A 39 0.485 4.113 -12.551 1.00 0.99 H new ATOM 0 HB3 PRO A 39 2.232 3.980 -12.597 1.00 0.99 H new ATOM 0 HG2 PRO A 39 0.166 1.794 -12.609 1.00 1.06 H new ATOM 0 HG3 PRO A 39 1.651 1.912 -13.532 1.00 1.06 H new ATOM 0 HD2 PRO A 39 1.504 0.346 -11.332 1.00 0.75 H new ATOM 0 HD3 PRO A 39 2.987 1.189 -11.735 1.00 0.75 H new ATOM 609 N GLU A 40 -0.120 5.069 -9.509 1.00 0.75 N ATOM 610 CA GLU A 40 -1.366 5.538 -8.931 1.00 0.81 C ATOM 611 C GLU A 40 -2.463 5.610 -9.991 1.00 0.68 C ATOM 612 O GLU A 40 -2.189 5.780 -11.182 1.00 0.79 O ATOM 613 CB GLU A 40 -1.169 6.910 -8.264 1.00 1.09 C ATOM 614 CG GLU A 40 -0.301 7.879 -9.057 1.00 1.50 C ATOM 615 CD GLU A 40 1.185 7.741 -8.741 1.00 2.02 C ATOM 616 OE1 GLU A 40 1.807 6.744 -9.162 1.00 2.58 O ATOM 617 OE2 GLU A 40 1.737 8.621 -8.050 1.00 2.41 O ATOM 0 H GLU A 40 0.647 5.737 -9.438 1.00 0.75 H new ATOM 0 HA GLU A 40 -1.677 4.824 -8.168 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -2.146 7.365 -8.103 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -0.721 6.761 -7.281 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -0.458 7.711 -10.122 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -0.619 8.900 -8.846 1.00 1.50 H new ATOM 624 N GLY A 41 -3.702 5.480 -9.546 1.00 0.68 N ATOM 625 CA GLY A 41 -4.830 5.455 -10.453 1.00 0.66 C ATOM 626 C GLY A 41 -5.116 4.060 -10.973 1.00 0.58 C ATOM 627 O GLY A 41 -5.548 3.892 -12.111 1.00 0.76 O ATOM 0 H GLY A 41 -3.949 5.390 -8.560 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -5.713 5.839 -9.942 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -4.633 6.121 -11.293 1.00 0.66 H new ATOM 631 N LYS A 42 -4.851 3.066 -10.144 1.00 0.50 N ATOM 632 CA LYS A 42 -5.145 1.680 -10.482 1.00 0.47 C ATOM 633 C LYS A 42 -6.329 1.172 -9.680 1.00 0.40 C ATOM 634 O LYS A 42 -6.482 1.519 -8.508 1.00 0.43 O ATOM 635 CB LYS A 42 -3.936 0.791 -10.203 1.00 0.58 C ATOM 636 CG LYS A 42 -2.846 0.888 -11.250 1.00 0.78 C ATOM 637 CD LYS A 42 -2.749 -0.389 -12.066 1.00 1.21 C ATOM 638 CE LYS A 42 -1.661 -0.293 -13.121 1.00 1.43 C ATOM 639 NZ LYS A 42 -1.965 0.754 -14.131 1.00 2.29 N ATOM 0 H LYS A 42 -4.429 3.192 -9.224 1.00 0.50 H new ATOM 0 HA LYS A 42 -5.386 1.641 -11.544 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -3.518 1.058 -9.232 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -4.268 -0.245 -10.134 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -3.048 1.730 -11.912 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.890 1.086 -10.765 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -2.543 -1.230 -11.404 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -3.707 -0.589 -12.546 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -0.708 -0.070 -12.641 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -1.550 -1.257 -13.618 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -1.328 0.646 -14.946 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -2.951 0.655 -14.447 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -1.830 1.694 -13.708 1.00 2.29 H new ATOM 653 N VAL A 43 -7.162 0.356 -10.305 1.00 0.42 N ATOM 654 CA VAL A 43 -8.261 -0.290 -9.605 1.00 0.41 C ATOM 655 C VAL A 43 -7.760 -1.541 -8.896 1.00 0.39 C ATOM 656 O VAL A 43 -7.478 -2.558 -9.534 1.00 0.54 O ATOM 657 CB VAL A 43 -9.413 -0.677 -10.556 1.00 0.46 C ATOM 658 CG1 VAL A 43 -10.533 -1.363 -9.783 1.00 0.50 C ATOM 659 CG2 VAL A 43 -9.939 0.545 -11.290 1.00 0.51 C ATOM 0 H VAL A 43 -7.098 0.125 -11.296 1.00 0.42 H new ATOM 0 HA VAL A 43 -8.648 0.428 -8.882 1.00 0.41 H new ATOM 0 HB VAL A 43 -9.026 -1.377 -11.297 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -11.338 -1.630 -10.468 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -10.148 -2.265 -9.308 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -10.916 -0.686 -9.020 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -10.750 0.249 -11.955 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -10.309 1.272 -10.567 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -9.135 0.992 -11.875 1.00 0.51 H new ATOM 669 N MET A 44 -7.613 -1.453 -7.587 1.00 0.31 N ATOM 670 CA MET A 44 -7.183 -2.591 -6.792 1.00 0.31 C ATOM 671 C MET A 44 -8.378 -3.249 -6.124 1.00 0.29 C ATOM 672 O MET A 44 -8.914 -2.738 -5.144 1.00 0.40 O ATOM 673 CB MET A 44 -6.171 -2.144 -5.733 1.00 0.39 C ATOM 674 CG MET A 44 -4.821 -1.744 -6.303 1.00 0.49 C ATOM 675 SD MET A 44 -4.192 -0.198 -5.616 1.00 0.59 S ATOM 676 CE MET A 44 -4.431 -0.460 -3.861 1.00 0.69 C ATOM 0 H MET A 44 -7.785 -0.603 -7.050 1.00 0.31 H new ATOM 0 HA MET A 44 -6.707 -3.316 -7.452 1.00 0.31 H new ATOM 0 HB2 MET A 44 -6.586 -1.301 -5.181 1.00 0.39 H new ATOM 0 HB3 MET A 44 -6.027 -2.953 -5.017 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.102 -2.540 -6.110 1.00 0.49 H new ATOM 0 HG3 MET A 44 -4.905 -1.646 -7.385 1.00 0.49 H new ATOM 0 HE1 MET A 44 -3.680 0.100 -3.304 1.00 0.69 H new ATOM 0 HE2 MET A 44 -5.425 -0.118 -3.574 1.00 0.69 H new ATOM 0 HE3 MET A 44 -4.333 -1.522 -3.635 1.00 0.69 H new ATOM 686 N GLU A 45 -8.800 -4.379 -6.659 1.00 0.32 N ATOM 687 CA GLU A 45 -9.927 -5.097 -6.097 1.00 0.29 C ATOM 688 C GLU A 45 -9.442 -6.154 -5.116 1.00 0.27 C ATOM 689 O GLU A 45 -8.616 -7.007 -5.457 1.00 0.35 O ATOM 690 CB GLU A 45 -10.765 -5.733 -7.205 1.00 0.39 C ATOM 691 CG GLU A 45 -11.989 -6.469 -6.689 1.00 0.39 C ATOM 692 CD GLU A 45 -12.813 -7.105 -7.789 1.00 0.52 C ATOM 693 OE1 GLU A 45 -12.377 -8.139 -8.341 1.00 0.73 O ATOM 694 OE2 GLU A 45 -13.883 -6.559 -8.129 1.00 0.75 O ATOM 0 H GLU A 45 -8.381 -4.818 -7.479 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.557 -4.389 -5.559 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -11.084 -4.957 -7.900 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -10.142 -6.429 -7.767 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.671 -7.242 -5.989 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.615 -5.772 -6.132 1.00 0.39 H new ATOM 701 N THR A 46 -9.941 -6.075 -3.893 1.00 0.22 N ATOM 702 CA THR A 46 -9.578 -7.026 -2.860 1.00 0.26 C ATOM 703 C THR A 46 -10.307 -8.339 -3.092 1.00 0.31 C ATOM 704 O THR A 46 -11.245 -8.400 -3.887 1.00 0.31 O ATOM 705 CB THR A 46 -9.913 -6.492 -1.449 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.324 -6.565 -1.200 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.451 -5.053 -1.301 1.00 0.33 C ATOM 0 H THR A 46 -10.601 -5.358 -3.593 1.00 0.22 H new ATOM 0 HA THR A 46 -8.501 -7.182 -2.915 1.00 0.26 H new ATOM 0 HB THR A 46 -9.390 -7.115 -0.723 1.00 0.32 H new ATOM 0 HG1 THR A 46 -11.482 -7.008 -0.340 1.00 0.37 H new ATOM 0 HG21 THR A 46 -9.695 -4.693 -0.301 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.373 -5.000 -1.453 1.00 0.33 H new ATOM 0 HG23 THR A 46 -9.953 -4.432 -2.043 1.00 0.33 H new ATOM 715 N ARG A 47 -9.897 -9.381 -2.385 1.00 0.46 N ATOM 716 CA ARG A 47 -10.543 -10.682 -2.505 1.00 0.55 C ATOM 717 C ARG A 47 -11.924 -10.683 -1.845 1.00 0.48 C ATOM 718 O ARG A 47 -12.558 -11.727 -1.707 1.00 0.53 O ATOM 719 CB ARG A 47 -9.648 -11.777 -1.924 1.00 0.82 C ATOM 720 CG ARG A 47 -8.386 -11.995 -2.741 1.00 1.00 C ATOM 721 CD ARG A 47 -7.556 -13.150 -2.219 1.00 0.98 C ATOM 722 NE ARG A 47 -6.405 -13.416 -3.080 1.00 1.56 N ATOM 723 CZ ARG A 47 -5.304 -14.059 -2.686 1.00 2.17 C ATOM 724 NH1 ARG A 47 -5.181 -14.473 -1.431 1.00 2.46 N ATOM 725 NH2 ARG A 47 -4.321 -14.272 -3.551 1.00 3.05 N ATOM 0 H ARG A 47 -9.122 -9.353 -1.723 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.693 -10.890 -3.564 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -9.374 -11.513 -0.903 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -10.209 -12.710 -1.873 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -8.656 -12.185 -3.780 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -7.786 -11.085 -2.729 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -7.212 -12.925 -1.209 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -8.176 -14.044 -2.153 1.00 0.98 H new ATOM 0 HE ARG A 47 -6.446 -13.089 -4.045 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -5.931 -14.300 -0.761 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -4.337 -14.964 -1.136 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -4.408 -13.945 -4.513 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -3.478 -14.763 -3.254 1.00 3.05 H new ATOM 739 N ASP A 48 -12.381 -9.504 -1.440 1.00 0.45 N ATOM 740 CA ASP A 48 -13.740 -9.332 -0.940 1.00 0.50 C ATOM 741 C ASP A 48 -14.639 -8.852 -2.068 1.00 0.41 C ATOM 742 O ASP A 48 -15.862 -8.850 -1.946 1.00 0.54 O ATOM 743 CB ASP A 48 -13.792 -8.297 0.186 1.00 0.63 C ATOM 744 CG ASP A 48 -12.831 -8.585 1.316 1.00 1.33 C ATOM 745 OD1 ASP A 48 -13.171 -9.397 2.204 1.00 1.66 O ATOM 746 OD2 ASP A 48 -11.742 -7.974 1.330 1.00 2.02 O ATOM 0 H ASP A 48 -11.826 -8.648 -1.448 1.00 0.45 H new ATOM 0 HA ASP A 48 -14.078 -10.294 -0.556 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -13.571 -7.312 -0.226 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -14.806 -8.256 0.584 1.00 0.63 H new ATOM 751 N GLY A 49 -14.016 -8.438 -3.162 1.00 0.30 N ATOM 752 CA GLY A 49 -14.748 -7.812 -4.243 1.00 0.34 C ATOM 753 C GLY A 49 -14.802 -6.308 -4.064 1.00 0.33 C ATOM 754 O GLY A 49 -15.689 -5.636 -4.589 1.00 0.46 O ATOM 0 H GLY A 49 -13.012 -8.525 -3.320 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -14.274 -8.052 -5.195 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.761 -8.214 -4.282 1.00 0.34 H new ATOM 758 N THR A 50 -13.843 -5.790 -3.308 1.00 0.27 N ATOM 759 CA THR A 50 -13.773 -4.371 -3.002 1.00 0.30 C ATOM 760 C THR A 50 -12.785 -3.677 -3.919 1.00 0.27 C ATOM 761 O THR A 50 -11.580 -3.904 -3.826 1.00 0.27 O ATOM 762 CB THR A 50 -13.323 -4.152 -1.546 1.00 0.34 C ATOM 763 OG1 THR A 50 -14.054 -5.022 -0.670 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.532 -2.705 -1.119 1.00 0.41 C ATOM 0 H THR A 50 -13.094 -6.342 -2.891 1.00 0.27 H new ATOM 0 HA THR A 50 -14.769 -3.952 -3.147 1.00 0.30 H new ATOM 0 HB THR A 50 -12.259 -4.380 -1.484 1.00 0.34 H new ATOM 0 HG1 THR A 50 -13.761 -4.878 0.254 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.206 -2.580 -0.087 1.00 0.41 H new ATOM 0 HG22 THR A 50 -12.951 -2.047 -1.766 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.589 -2.451 -1.199 1.00 0.41 H new ATOM 772 N LYS A 51 -13.293 -2.843 -4.801 1.00 0.30 N ATOM 773 CA LYS A 51 -12.453 -2.136 -5.732 1.00 0.32 C ATOM 774 C LYS A 51 -11.983 -0.818 -5.152 1.00 0.32 C ATOM 775 O LYS A 51 -12.733 0.158 -5.084 1.00 0.41 O ATOM 776 CB LYS A 51 -13.187 -1.907 -7.039 1.00 0.41 C ATOM 777 CG LYS A 51 -13.318 -3.164 -7.879 1.00 0.58 C ATOM 778 CD LYS A 51 -13.703 -2.847 -9.311 1.00 0.63 C ATOM 779 CE LYS A 51 -13.853 -4.115 -10.133 1.00 0.91 C ATOM 780 NZ LYS A 51 -14.098 -3.825 -11.570 1.00 1.29 N ATOM 0 H LYS A 51 -14.289 -2.640 -4.890 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.574 -2.751 -5.927 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -14.181 -1.515 -6.826 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -12.661 -1.146 -7.615 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -12.374 -3.708 -7.869 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -14.069 -3.820 -7.437 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -14.640 -2.289 -9.324 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -12.945 -2.206 -9.761 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -12.951 -4.719 -10.034 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -14.678 -4.707 -9.737 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -14.194 -4.719 -12.093 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -14.972 -3.271 -11.668 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -13.299 -3.282 -11.956 1.00 1.29 H new ATOM 794 N ILE A 52 -10.739 -0.809 -4.727 1.00 0.28 N ATOM 795 CA ILE A 52 -10.130 0.371 -4.159 1.00 0.30 C ATOM 796 C ILE A 52 -9.169 0.985 -5.163 1.00 0.28 C ATOM 797 O ILE A 52 -8.125 0.412 -5.467 1.00 0.34 O ATOM 798 CB ILE A 52 -9.378 0.028 -2.854 1.00 0.34 C ATOM 799 CG1 ILE A 52 -10.338 -0.625 -1.854 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.745 1.270 -2.247 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.657 -1.186 -0.627 1.00 0.44 C ATOM 0 H ILE A 52 -10.122 -1.620 -4.766 1.00 0.28 H new ATOM 0 HA ILE A 52 -10.917 1.087 -3.923 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.579 -0.674 -3.091 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -11.078 0.112 -1.542 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -10.879 -1.427 -2.356 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -8.222 1.000 -1.329 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -8.037 1.701 -2.955 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.522 2.001 -2.021 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.403 -1.631 0.032 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -8.937 -1.948 -0.927 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -9.139 -0.385 -0.100 1.00 0.44 H new ATOM 813 N ILE A 53 -9.536 2.131 -5.705 1.00 0.38 N ATOM 814 CA ILE A 53 -8.688 2.794 -6.674 1.00 0.40 C ATOM 815 C ILE A 53 -7.565 3.524 -5.956 1.00 0.43 C ATOM 816 O ILE A 53 -7.794 4.246 -4.986 1.00 0.56 O ATOM 817 CB ILE A 53 -9.454 3.787 -7.588 1.00 0.50 C ATOM 818 CG1 ILE A 53 -10.525 3.070 -8.424 1.00 0.61 C ATOM 819 CG2 ILE A 53 -8.482 4.509 -8.516 1.00 0.61 C ATOM 820 CD1 ILE A 53 -11.773 2.690 -7.653 1.00 0.85 C ATOM 0 H ILE A 53 -10.407 2.617 -5.493 1.00 0.38 H new ATOM 0 HA ILE A 53 -8.288 2.015 -7.323 1.00 0.40 H new ATOM 0 HB ILE A 53 -9.950 4.512 -6.943 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.809 3.714 -9.256 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -10.089 2.168 -8.853 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -9.033 5.202 -9.152 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.754 5.061 -7.922 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.964 3.780 -9.139 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -12.474 2.189 -8.320 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -11.506 2.019 -6.837 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -12.237 3.589 -7.247 1.00 0.85 H new ATOM 832 N MET A 54 -6.356 3.301 -6.432 1.00 0.45 N ATOM 833 CA MET A 54 -5.154 3.883 -5.860 1.00 0.56 C ATOM 834 C MET A 54 -5.062 5.382 -6.180 1.00 0.57 C ATOM 835 O MET A 54 -4.165 5.818 -6.900 1.00 0.87 O ATOM 836 CB MET A 54 -3.954 3.134 -6.433 1.00 0.68 C ATOM 837 CG MET A 54 -2.683 3.326 -5.646 1.00 0.74 C ATOM 838 SD MET A 54 -1.347 2.267 -6.221 1.00 0.72 S ATOM 839 CE MET A 54 -0.120 2.662 -4.985 1.00 0.88 C ATOM 0 H MET A 54 -6.177 2.702 -7.238 1.00 0.45 H new ATOM 0 HA MET A 54 -5.175 3.789 -4.774 1.00 0.56 H new ATOM 0 HB2 MET A 54 -4.188 2.070 -6.474 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.788 3.463 -7.459 1.00 0.68 H new ATOM 0 HG2 MET A 54 -2.371 4.368 -5.715 1.00 0.74 H new ATOM 0 HG3 MET A 54 -2.877 3.121 -4.593 1.00 0.74 H new ATOM 0 HE1 MET A 54 0.848 2.266 -5.293 1.00 0.88 H new ATOM 0 HE2 MET A 54 -0.051 3.744 -4.874 1.00 0.88 H new ATOM 0 HE3 MET A 54 -0.407 2.217 -4.032 1.00 0.88 H new ATOM 849 N LYS A 55 -6.012 6.160 -5.668 1.00 0.71 N ATOM 850 CA LYS A 55 -6.051 7.602 -5.909 1.00 0.78 C ATOM 851 C LYS A 55 -6.428 8.354 -4.639 1.00 1.43 C ATOM 852 O LYS A 55 -7.490 8.117 -4.068 1.00 2.27 O ATOM 853 CB LYS A 55 -7.056 7.942 -7.014 1.00 1.18 C ATOM 854 CG LYS A 55 -6.613 7.527 -8.409 1.00 1.66 C ATOM 855 CD LYS A 55 -7.696 7.785 -9.446 1.00 2.11 C ATOM 856 CE LYS A 55 -7.996 9.267 -9.598 1.00 2.40 C ATOM 857 NZ LYS A 55 -6.799 10.036 -10.026 1.00 2.84 N ATOM 0 H LYS A 55 -6.770 5.814 -5.080 1.00 0.71 H new ATOM 0 HA LYS A 55 -5.054 7.909 -6.224 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -8.006 7.458 -6.787 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -7.237 9.017 -7.007 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -5.711 8.075 -8.682 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -6.355 6.468 -8.408 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -7.382 7.378 -10.407 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -8.606 7.258 -9.159 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -8.794 9.402 -10.328 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -8.361 9.662 -8.650 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -7.090 10.982 -10.345 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -6.141 10.128 -9.226 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -6.327 9.537 -10.807 1.00 2.84 H new ATOM 871 N GLY A 56 -5.551 9.247 -4.193 1.00 1.46 N ATOM 872 CA GLY A 56 -5.845 10.067 -3.028 1.00 2.18 C ATOM 873 C GLY A 56 -5.621 9.330 -1.722 1.00 2.19 C ATOM 874 O GLY A 56 -4.824 9.756 -0.886 1.00 2.50 O ATOM 0 H GLY A 56 -4.640 9.419 -4.617 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -5.219 10.959 -3.049 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -6.881 10.403 -3.078 1.00 2.18 H new ATOM 878 N ASN A 57 -6.304 8.205 -1.559 1.00 2.02 N ATOM 879 CA ASN A 57 -6.209 7.407 -0.340 1.00 2.15 C ATOM 880 C ASN A 57 -4.911 6.618 -0.312 1.00 1.68 C ATOM 881 O ASN A 57 -4.593 5.960 0.675 1.00 1.87 O ATOM 882 CB ASN A 57 -7.401 6.449 -0.228 1.00 2.49 C ATOM 883 CG ASN A 57 -7.528 5.527 -1.429 1.00 2.39 C ATOM 884 OD1 ASN A 57 -8.173 5.869 -2.415 1.00 2.99 O ATOM 885 ND2 ASN A 57 -6.926 4.352 -1.353 1.00 2.01 N ATOM 0 H ASN A 57 -6.936 7.820 -2.261 1.00 2.02 H new ATOM 0 HA ASN A 57 -6.223 8.090 0.510 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -7.296 5.849 0.676 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -8.318 7.028 -0.121 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -6.989 3.695 -2.131 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -6.398 4.102 -0.517 1.00 2.01 H new ATOM 892 N GLU A 58 -4.166 6.680 -1.403 1.00 1.20 N ATOM 893 CA GLU A 58 -2.887 6.006 -1.479 1.00 0.96 C ATOM 894 C GLU A 58 -1.917 6.804 -2.332 1.00 1.36 C ATOM 895 O GLU A 58 -1.768 6.565 -3.528 1.00 2.18 O ATOM 896 CB GLU A 58 -3.050 4.591 -2.029 1.00 0.98 C ATOM 897 CG GLU A 58 -1.866 3.700 -1.713 1.00 1.73 C ATOM 898 CD GLU A 58 -2.009 2.296 -2.254 1.00 2.85 C ATOM 899 OE1 GLU A 58 -2.952 2.053 -3.030 1.00 3.54 O ATOM 900 OE2 GLU A 58 -1.184 1.435 -1.905 1.00 3.43 O ATOM 0 H GLU A 58 -4.427 7.191 -2.246 1.00 1.20 H new ATOM 0 HA GLU A 58 -2.480 5.931 -0.471 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -3.955 4.147 -1.614 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -3.185 4.639 -3.110 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -0.962 4.150 -2.125 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -1.735 3.653 -0.632 1.00 1.73 H new ATOM 907 N ILE A 59 -1.300 7.793 -1.709 1.00 1.30 N ATOM 908 CA ILE A 59 -0.319 8.627 -2.387 1.00 1.88 C ATOM 909 C ILE A 59 1.102 8.293 -1.931 1.00 2.09 C ATOM 910 O ILE A 59 1.973 7.992 -2.749 1.00 2.60 O ATOM 911 CB ILE A 59 -0.593 10.126 -2.137 1.00 2.49 C ATOM 912 CG1 ILE A 59 -1.988 10.512 -2.645 1.00 2.94 C ATOM 913 CG2 ILE A 59 0.474 10.982 -2.804 1.00 3.01 C ATOM 914 CD1 ILE A 59 -2.187 10.280 -4.130 1.00 3.35 C ATOM 0 H ILE A 59 -1.461 8.040 -0.732 1.00 1.30 H new ATOM 0 HA ILE A 59 -0.408 8.421 -3.454 1.00 1.88 H new ATOM 0 HB ILE A 59 -0.557 10.307 -1.063 1.00 2.49 H new ATOM 0 HG12 ILE A 59 -2.735 9.940 -2.095 1.00 2.94 H new ATOM 0 HG13 ILE A 59 -2.166 11.565 -2.425 1.00 2.94 H new ATOM 0 HG21 ILE A 59 0.265 12.035 -2.617 1.00 3.01 H new ATOM 0 HG22 ILE A 59 1.452 10.728 -2.395 1.00 3.01 H new ATOM 0 HG23 ILE A 59 0.471 10.796 -3.878 1.00 3.01 H new ATOM 0 HD11 ILE A 59 -3.197 10.577 -4.412 1.00 3.35 H new ATOM 0 HD12 ILE A 59 -1.464 10.873 -4.691 1.00 3.35 H new ATOM 0 HD13 ILE A 59 -2.043 9.223 -4.356 1.00 3.35 H new ATOM 926 N PHE A 60 1.324 8.343 -0.621 1.00 2.28 N ATOM 927 CA PHE A 60 2.653 8.137 -0.053 1.00 2.66 C ATOM 928 C PHE A 60 3.157 6.719 -0.304 1.00 1.77 C ATOM 929 O PHE A 60 4.310 6.526 -0.692 1.00 2.14 O ATOM 930 CB PHE A 60 2.637 8.435 1.450 1.00 3.63 C ATOM 931 CG PHE A 60 3.981 8.283 2.100 1.00 3.96 C ATOM 932 CD1 PHE A 60 4.969 9.233 1.909 1.00 4.13 C ATOM 933 CD2 PHE A 60 4.250 7.195 2.912 1.00 4.39 C ATOM 934 CE1 PHE A 60 6.199 9.104 2.522 1.00 4.56 C ATOM 935 CE2 PHE A 60 5.479 7.057 3.525 1.00 4.85 C ATOM 936 CZ PHE A 60 6.478 7.992 3.279 1.00 4.87 C ATOM 0 H PHE A 60 0.597 8.525 0.071 1.00 2.28 H new ATOM 0 HA PHE A 60 3.338 8.826 -0.548 1.00 2.66 H new ATOM 0 HB2 PHE A 60 2.278 9.452 1.608 1.00 3.63 H new ATOM 0 HB3 PHE A 60 1.927 7.767 1.938 1.00 3.63 H new ATOM 0 HD1 PHE A 60 4.776 10.085 1.273 1.00 4.13 H new ATOM 0 HD2 PHE A 60 3.489 6.445 3.068 1.00 4.39 H new ATOM 0 HE1 PHE A 60 6.943 9.878 2.406 1.00 4.56 H new ATOM 0 HE2 PHE A 60 5.663 6.228 4.192 1.00 4.85 H new ATOM 0 HZ PHE A 60 7.469 7.845 3.681 1.00 4.87 H new ATOM 946 N ARG A 61 2.284 5.735 -0.083 1.00 1.34 N ATOM 947 CA ARG A 61 2.616 4.325 -0.281 1.00 1.41 C ATOM 948 C ARG A 61 3.587 3.821 0.785 1.00 1.27 C ATOM 949 O ARG A 61 3.170 3.290 1.810 1.00 1.80 O ATOM 950 CB ARG A 61 3.171 4.082 -1.691 1.00 2.01 C ATOM 951 CG ARG A 61 2.100 4.084 -2.767 1.00 2.97 C ATOM 952 CD ARG A 61 2.681 4.344 -4.149 1.00 3.85 C ATOM 953 NE ARG A 61 2.827 5.775 -4.413 1.00 4.38 N ATOM 954 CZ ARG A 61 2.640 6.337 -5.608 1.00 5.08 C ATOM 955 NH1 ARG A 61 2.362 5.590 -6.673 1.00 5.37 N ATOM 956 NH2 ARG A 61 2.741 7.654 -5.739 1.00 5.75 N ATOM 0 H ARG A 61 1.329 5.893 0.238 1.00 1.34 H new ATOM 0 HA ARG A 61 1.693 3.754 -0.179 1.00 1.41 H new ATOM 0 HB2 ARG A 61 3.909 4.851 -1.921 1.00 2.01 H new ATOM 0 HB3 ARG A 61 3.692 3.125 -1.709 1.00 2.01 H new ATOM 0 HG2 ARG A 61 1.583 3.124 -2.766 1.00 2.97 H new ATOM 0 HG3 ARG A 61 1.356 4.847 -2.537 1.00 2.97 H new ATOM 0 HD2 ARG A 61 3.653 3.857 -4.233 1.00 3.85 H new ATOM 0 HD3 ARG A 61 2.035 3.898 -4.905 1.00 3.85 H new ATOM 0 HE ARG A 61 3.088 6.381 -3.635 1.00 4.38 H new ATOM 0 HH11 ARG A 61 2.290 4.577 -6.580 1.00 5.37 H new ATOM 0 HH12 ARG A 61 2.221 6.030 -7.582 1.00 5.37 H new ATOM 0 HH21 ARG A 61 2.961 8.232 -4.928 1.00 5.75 H new ATOM 0 HH22 ARG A 61 2.599 8.088 -6.651 1.00 5.75 H new ATOM 970 N LEU A 62 4.872 4.016 0.554 1.00 1.17 N ATOM 971 CA LEU A 62 5.907 3.512 1.454 1.00 1.24 C ATOM 972 C LEU A 62 7.093 4.447 1.422 1.00 1.69 C ATOM 973 O LEU A 62 7.605 4.876 2.454 1.00 2.20 O ATOM 974 CB LEU A 62 6.392 2.133 1.009 1.00 1.13 C ATOM 975 CG LEU A 62 5.330 1.056 0.852 1.00 1.09 C ATOM 976 CD1 LEU A 62 5.884 -0.050 -0.018 1.00 1.43 C ATOM 977 CD2 LEU A 62 4.904 0.511 2.206 1.00 1.34 C ATOM 0 H LEU A 62 5.232 4.523 -0.255 1.00 1.17 H new ATOM 0 HA LEU A 62 5.482 3.446 2.455 1.00 1.24 H new ATOM 0 HB2 LEU A 62 6.908 2.245 0.055 1.00 1.13 H new ATOM 0 HB3 LEU A 62 7.129 1.782 1.731 1.00 1.13 H new ATOM 0 HG LEU A 62 4.446 1.486 0.381 1.00 1.09 H new ATOM 0 HD11 LEU A 62 5.132 -0.829 -0.139 1.00 1.43 H new ATOM 0 HD12 LEU A 62 6.148 0.354 -0.995 1.00 1.43 H new ATOM 0 HD13 LEU A 62 6.772 -0.473 0.452 1.00 1.43 H new ATOM 0 HD21 LEU A 62 4.144 -0.258 2.066 1.00 1.34 H new ATOM 0 HD22 LEU A 62 5.767 0.080 2.713 1.00 1.34 H new ATOM 0 HD23 LEU A 62 4.495 1.320 2.811 1.00 1.34 H new