USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 486 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 38 MET CE :methyl -140:sc=-0.00801 (180deg=-0.122) USER MOD Set 1.2: A 44 MET CE :methyl -163:sc= -0.458 (180deg=-0.713) USER MOD Set 2.1: A 26 MET CE :methyl -115:sc= -0.464 (180deg=-6.31!) USER MOD Set 2.2: A 54 MET CE :methyl 166:sc= 0 (180deg=0) USER MOD Set 3.1: A 16 SER OG : rot 109:sc= 0.674 USER MOD Set 3.2: A 30 ASN : amide:sc= -2.02! K(o=-1.3!,f=-2.1) USER MOD Set 4.1: A 3 MET CE :methyl 146:sc= 0 (180deg=0) USER MOD Set 4.2: A 9 THR OG1 : rot -81:sc= -0.259 USER MOD Set 4.3: A 19 HIS : no HD1:sc= 1.34 K(o=1.1,f=-18!) USER MOD Set 5.1: A 5 ASN : amide:sc= -5.69! K(o=-5.2!,f=-2.3) USER MOD Set 5.2: A 22 LYS NZ :NH3+ 179:sc= 0.501 (180deg=0.476) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= -2.09! USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 17 LYS NZ :NH3+ -179:sc= 0.891 (180deg=0.89) USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= 1.28 (180deg=1.11) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) 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 -141:sc= -0.238 (180deg=-0.916) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -70:sc= 1.26 USER MOD Single : A 50 THR OG1 : rot 91:sc= 1.28 USER MOD Single : A 51 LYS NZ :NH3+ -136:sc= 1.21 (180deg=-0.939) USER MOD Single : A 55 LYS NZ :NH3+ 161:sc= 1.08 (180deg=0.411) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 31 N MET A 3 11.037 1.052 8.411 1.00 0.96 N ATOM 32 CA MET A 3 9.685 0.937 8.952 1.00 0.96 C ATOM 33 C MET A 3 9.309 2.161 9.791 1.00 0.91 C ATOM 34 O MET A 3 8.208 2.239 10.336 1.00 1.26 O ATOM 35 CB MET A 3 9.554 -0.340 9.782 1.00 1.43 C ATOM 36 CG MET A 3 9.727 -1.594 8.951 1.00 1.59 C ATOM 37 SD MET A 3 8.539 -1.687 7.598 1.00 2.01 S ATOM 38 CE MET A 3 9.384 -2.828 6.516 1.00 2.17 C ATOM 0 HA MET A 3 8.992 0.887 8.112 1.00 0.96 H new ATOM 0 HB2 MET A 3 10.299 -0.330 10.578 1.00 1.43 H new ATOM 0 HB3 MET A 3 8.575 -0.358 10.262 1.00 1.43 H new ATOM 0 HG2 MET A 3 10.739 -1.622 8.546 1.00 1.59 H new ATOM 0 HG3 MET A 3 9.615 -2.469 9.591 1.00 1.59 H new ATOM 0 HE1 MET A 3 8.652 -3.448 5.998 1.00 2.17 H new ATOM 0 HE2 MET A 3 9.969 -2.270 5.785 1.00 2.17 H new ATOM 0 HE3 MET A 3 10.047 -3.463 7.103 1.00 2.17 H new ATOM 48 N SER A 4 10.221 3.120 9.872 1.00 0.78 N ATOM 49 CA SER A 4 9.997 4.328 10.648 1.00 0.78 C ATOM 50 C SER A 4 9.343 5.416 9.800 1.00 0.72 C ATOM 51 O SER A 4 8.500 6.166 10.289 1.00 0.81 O ATOM 52 CB SER A 4 11.322 4.831 11.219 1.00 0.86 C ATOM 53 OG SER A 4 11.948 3.824 11.996 1.00 1.47 O ATOM 0 H SER A 4 11.128 3.082 9.406 1.00 0.78 H new ATOM 0 HA SER A 4 9.319 4.087 11.467 1.00 0.78 H new ATOM 0 HB2 SER A 4 11.982 5.133 10.406 1.00 0.86 H new ATOM 0 HB3 SER A 4 11.147 5.715 11.833 1.00 0.86 H new ATOM 0 HG SER A 4 12.795 4.165 12.351 1.00 1.47 H new ATOM 59 N ASN A 5 9.704 5.484 8.520 1.00 0.64 N ATOM 60 CA ASN A 5 9.177 6.532 7.644 1.00 0.64 C ATOM 61 C ASN A 5 7.925 6.033 6.950 1.00 0.57 C ATOM 62 O ASN A 5 7.415 6.643 6.017 1.00 0.68 O ATOM 63 CB ASN A 5 10.227 6.977 6.612 1.00 0.69 C ATOM 64 CG ASN A 5 10.357 6.081 5.386 1.00 1.19 C ATOM 65 OD1 ASN A 5 10.736 6.554 4.317 1.00 1.89 O ATOM 66 ND2 ASN A 5 10.044 4.802 5.513 1.00 1.24 N ATOM 0 H ASN A 5 10.350 4.836 8.070 1.00 0.64 H new ATOM 0 HA ASN A 5 8.928 7.401 8.254 1.00 0.64 H new ATOM 0 HB2 ASN A 5 9.981 7.986 6.280 1.00 0.69 H new ATOM 0 HB3 ASN A 5 11.197 7.032 7.106 1.00 0.69 H new ATOM 0 HD21 ASN A 5 10.114 4.178 4.710 1.00 1.24 H new ATOM 0 HD22 ASN A 5 9.733 4.440 6.414 1.00 1.24 H new ATOM 73 N VAL A 6 7.455 4.912 7.432 1.00 0.44 N ATOM 74 CA VAL A 6 6.343 4.229 6.851 1.00 0.40 C ATOM 75 C VAL A 6 5.157 4.368 7.767 1.00 0.40 C ATOM 76 O VAL A 6 5.109 3.768 8.842 1.00 0.47 O ATOM 77 CB VAL A 6 6.661 2.744 6.613 1.00 0.43 C ATOM 78 CG1 VAL A 6 5.413 2.002 6.213 1.00 0.98 C ATOM 79 CG2 VAL A 6 7.727 2.582 5.543 1.00 1.25 C ATOM 0 H VAL A 6 7.844 4.446 8.252 1.00 0.44 H new ATOM 0 HA VAL A 6 6.121 4.675 5.881 1.00 0.40 H new ATOM 0 HB VAL A 6 7.042 2.325 7.544 1.00 0.43 H new ATOM 0 HG11 VAL A 6 5.652 0.951 6.047 1.00 0.98 H new ATOM 0 HG12 VAL A 6 4.670 2.085 7.007 1.00 0.98 H new ATOM 0 HG13 VAL A 6 5.012 2.432 5.295 1.00 0.98 H new ATOM 0 HG21 VAL A 6 7.934 1.522 5.393 1.00 1.25 H new ATOM 0 HG22 VAL A 6 7.374 3.018 4.609 1.00 1.25 H new ATOM 0 HG23 VAL A 6 8.639 3.089 5.858 1.00 1.25 H new ATOM 89 N VAL A 7 4.219 5.184 7.359 1.00 0.38 N ATOM 90 CA VAL A 7 3.104 5.501 8.211 1.00 0.41 C ATOM 91 C VAL A 7 1.999 4.443 8.087 1.00 0.37 C ATOM 92 O VAL A 7 1.084 4.373 8.915 1.00 0.42 O ATOM 93 CB VAL A 7 2.589 6.929 7.934 1.00 0.52 C ATOM 94 CG1 VAL A 7 1.983 7.060 6.546 1.00 0.94 C ATOM 95 CG2 VAL A 7 1.630 7.351 9.020 1.00 1.03 C ATOM 0 H VAL A 7 4.205 5.639 6.446 1.00 0.38 H new ATOM 0 HA VAL A 7 3.443 5.482 9.247 1.00 0.41 H new ATOM 0 HB VAL A 7 3.440 7.609 7.951 1.00 0.52 H new ATOM 0 HG11 VAL A 7 1.634 8.082 6.396 1.00 0.94 H new ATOM 0 HG12 VAL A 7 2.737 6.820 5.796 1.00 0.94 H new ATOM 0 HG13 VAL A 7 1.143 6.372 6.449 1.00 0.94 H new ATOM 0 HG21 VAL A 7 1.271 8.360 8.817 1.00 1.03 H new ATOM 0 HG22 VAL A 7 0.784 6.664 9.046 1.00 1.03 H new ATOM 0 HG23 VAL A 7 2.141 7.335 9.983 1.00 1.03 H new ATOM 105 N LYS A 8 2.120 3.596 7.068 1.00 0.34 N ATOM 106 CA LYS A 8 1.257 2.429 6.927 1.00 0.35 C ATOM 107 C LYS A 8 1.849 1.445 5.935 1.00 0.31 C ATOM 108 O LYS A 8 2.389 1.830 4.901 1.00 0.35 O ATOM 109 CB LYS A 8 -0.159 2.826 6.492 1.00 0.44 C ATOM 110 CG LYS A 8 -1.128 1.653 6.463 1.00 0.50 C ATOM 111 CD LYS A 8 -1.172 0.958 7.812 1.00 0.57 C ATOM 112 CE LYS A 8 -2.037 -0.285 7.786 1.00 1.01 C ATOM 113 NZ LYS A 8 -1.843 -1.096 9.016 1.00 1.41 N ATOM 0 H LYS A 8 2.811 3.698 6.325 1.00 0.34 H new ATOM 0 HA LYS A 8 1.189 1.951 7.904 1.00 0.35 H new ATOM 0 HB2 LYS A 8 -0.541 3.588 7.172 1.00 0.44 H new ATOM 0 HB3 LYS A 8 -0.115 3.277 5.501 1.00 0.44 H new ATOM 0 HG2 LYS A 8 -2.125 2.005 6.197 1.00 0.50 H new ATOM 0 HG3 LYS A 8 -0.825 0.944 5.693 1.00 0.50 H new ATOM 0 HD2 LYS A 8 -0.160 0.688 8.113 1.00 0.57 H new ATOM 0 HD3 LYS A 8 -1.554 1.649 8.563 1.00 0.57 H new ATOM 0 HE2 LYS A 8 -3.085 -0.001 7.695 1.00 1.01 H new ATOM 0 HE3 LYS A 8 -1.792 -0.884 6.909 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 -2.447 -1.942 8.973 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 -0.847 -1.385 9.088 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 -2.100 -0.529 9.849 1.00 1.41 H new ATOM 127 N THR A 9 1.744 0.177 6.268 1.00 0.33 N ATOM 128 CA THR A 9 2.230 -0.884 5.417 1.00 0.32 C ATOM 129 C THR A 9 1.080 -1.797 5.012 1.00 0.35 C ATOM 130 O THR A 9 0.208 -2.116 5.820 1.00 0.39 O ATOM 131 CB THR A 9 3.317 -1.698 6.131 1.00 0.33 C ATOM 132 OG1 THR A 9 4.453 -0.876 6.411 1.00 0.40 O ATOM 133 CG2 THR A 9 3.741 -2.915 5.317 1.00 0.33 C ATOM 0 H THR A 9 1.319 -0.146 7.137 1.00 0.33 H new ATOM 0 HA THR A 9 2.664 -0.436 4.523 1.00 0.32 H new ATOM 0 HB THR A 9 2.892 -2.056 7.069 1.00 0.33 H new ATOM 0 HG1 THR A 9 5.007 -0.799 5.607 1.00 0.40 H new ATOM 0 HG21 THR A 9 4.512 -3.464 5.858 1.00 0.33 H new ATOM 0 HG22 THR A 9 2.880 -3.563 5.156 1.00 0.33 H new ATOM 0 HG23 THR A 9 4.135 -2.589 4.354 1.00 0.33 H new ATOM 141 N TYR A 10 1.080 -2.189 3.757 1.00 0.37 N ATOM 142 CA TYR A 10 0.075 -3.075 3.226 1.00 0.42 C ATOM 143 C TYR A 10 0.647 -4.428 2.950 1.00 0.38 C ATOM 144 O TYR A 10 1.629 -4.584 2.225 1.00 0.35 O ATOM 145 CB TYR A 10 -0.575 -2.482 1.984 1.00 0.47 C ATOM 146 CG TYR A 10 -1.537 -1.399 2.358 1.00 0.60 C ATOM 147 CD1 TYR A 10 -2.512 -1.659 3.302 1.00 0.70 C ATOM 148 CD2 TYR A 10 -1.460 -0.124 1.818 1.00 0.68 C ATOM 149 CE1 TYR A 10 -3.392 -0.694 3.701 1.00 0.84 C ATOM 150 CE2 TYR A 10 -2.340 0.862 2.217 1.00 0.82 C ATOM 151 CZ TYR A 10 -3.307 0.573 3.159 1.00 0.91 C ATOM 152 OH TYR A 10 -4.184 1.550 3.565 1.00 1.06 O ATOM 0 H TYR A 10 1.781 -1.899 3.075 1.00 0.37 H new ATOM 0 HA TYR A 10 -0.703 -3.193 3.980 1.00 0.42 H new ATOM 0 HB2 TYR A 10 0.192 -2.081 1.322 1.00 0.47 H new ATOM 0 HB3 TYR A 10 -1.096 -3.264 1.431 1.00 0.47 H new ATOM 0 HD1 TYR A 10 -2.580 -2.647 3.734 1.00 0.70 H new ATOM 0 HD2 TYR A 10 -0.705 0.100 1.079 1.00 0.68 H new ATOM 0 HE1 TYR A 10 -4.150 -0.921 4.436 1.00 0.84 H new ATOM 0 HE2 TYR A 10 -2.272 1.854 1.795 1.00 0.82 H new ATOM 0 HH TYR A 10 -3.989 2.384 3.088 1.00 1.06 H new ATOM 162 N ASP A 11 0.025 -5.389 3.572 1.00 0.42 N ATOM 163 CA ASP A 11 0.436 -6.774 3.470 1.00 0.42 C ATOM 164 C ASP A 11 -0.300 -7.461 2.340 1.00 0.39 C ATOM 165 O ASP A 11 -1.509 -7.669 2.401 1.00 0.40 O ATOM 166 CB ASP A 11 0.179 -7.517 4.788 1.00 0.52 C ATOM 167 CG ASP A 11 -0.936 -6.912 5.627 1.00 1.25 C ATOM 168 OD1 ASP A 11 -1.997 -6.557 5.074 1.00 1.94 O ATOM 169 OD2 ASP A 11 -0.755 -6.807 6.857 1.00 1.69 O ATOM 0 H ASP A 11 -0.788 -5.240 4.170 1.00 0.42 H new ATOM 0 HA ASP A 11 1.506 -6.795 3.262 1.00 0.42 H new ATOM 0 HB2 ASP A 11 -0.068 -8.555 4.567 1.00 0.52 H new ATOM 0 HB3 ASP A 11 1.098 -7.526 5.374 1.00 0.52 H new ATOM 174 N LEU A 12 0.442 -7.832 1.319 1.00 0.38 N ATOM 175 CA LEU A 12 -0.134 -8.517 0.177 1.00 0.41 C ATOM 176 C LEU A 12 -0.187 -10.004 0.478 1.00 0.54 C ATOM 177 O LEU A 12 0.700 -10.540 1.143 1.00 1.50 O ATOM 178 CB LEU A 12 0.668 -8.244 -1.096 1.00 0.40 C ATOM 179 CG LEU A 12 0.790 -6.758 -1.466 1.00 0.46 C ATOM 180 CD1 LEU A 12 1.437 -6.582 -2.829 1.00 1.04 C ATOM 181 CD2 LEU A 12 -0.572 -6.084 -1.439 1.00 1.04 C ATOM 0 H LEU A 12 1.447 -7.671 1.254 1.00 0.38 H new ATOM 0 HA LEU A 12 -1.143 -8.143 0.003 1.00 0.41 H new ATOM 0 HB2 LEU A 12 1.669 -8.659 -0.976 1.00 0.40 H new ATOM 0 HB3 LEU A 12 0.201 -8.775 -1.925 1.00 0.40 H new ATOM 0 HG LEU A 12 1.430 -6.283 -0.722 1.00 0.46 H new ATOM 0 HD11 LEU A 12 1.510 -5.520 -3.063 1.00 1.04 H new ATOM 0 HD12 LEU A 12 2.435 -7.020 -2.817 1.00 1.04 H new ATOM 0 HD13 LEU A 12 0.831 -7.080 -3.586 1.00 1.04 H new ATOM 0 HD21 LEU A 12 -0.463 -5.032 -1.704 1.00 1.04 H new ATOM 0 HD22 LEU A 12 -1.234 -6.572 -2.155 1.00 1.04 H new ATOM 0 HD23 LEU A 12 -0.998 -6.164 -0.439 1.00 1.04 H new ATOM 193 N GLN A 13 -1.225 -10.673 0.003 1.00 0.65 N ATOM 194 CA GLN A 13 -1.480 -12.051 0.397 1.00 0.62 C ATOM 195 C GLN A 13 -0.490 -13.034 -0.235 1.00 0.62 C ATOM 196 O GLN A 13 -0.546 -14.239 0.020 1.00 0.74 O ATOM 197 CB GLN A 13 -2.914 -12.425 0.048 1.00 0.69 C ATOM 198 CG GLN A 13 -3.478 -13.491 0.963 1.00 0.89 C ATOM 199 CD GLN A 13 -4.959 -13.717 0.747 1.00 1.08 C ATOM 200 OE1 GLN A 13 -5.791 -13.094 1.400 1.00 1.68 O ATOM 201 NE2 GLN A 13 -5.299 -14.598 -0.181 1.00 1.61 N ATOM 0 H GLN A 13 -1.903 -10.287 -0.654 1.00 0.65 H new ATOM 0 HA GLN A 13 -1.338 -12.121 1.475 1.00 0.62 H new ATOM 0 HB2 GLN A 13 -3.541 -11.535 0.103 1.00 0.69 H new ATOM 0 HB3 GLN A 13 -2.953 -12.779 -0.982 1.00 0.69 H new ATOM 0 HG2 GLN A 13 -2.943 -14.426 0.798 1.00 0.89 H new ATOM 0 HG3 GLN A 13 -3.305 -13.203 2.000 1.00 0.89 H new ATOM 0 HE21 GLN A 13 -4.576 -15.095 -0.702 1.00 1.61 H new ATOM 0 HE22 GLN A 13 -6.284 -14.780 -0.375 1.00 1.61 H new ATOM 210 N ASP A 14 0.420 -12.517 -1.041 1.00 0.55 N ATOM 211 CA ASP A 14 1.454 -13.335 -1.662 1.00 0.64 C ATOM 212 C ASP A 14 2.747 -13.219 -0.865 1.00 0.54 C ATOM 213 O ASP A 14 3.661 -14.038 -0.999 1.00 0.70 O ATOM 214 CB ASP A 14 1.696 -12.886 -3.106 1.00 0.80 C ATOM 215 CG ASP A 14 2.501 -11.605 -3.179 1.00 1.46 C ATOM 216 OD1 ASP A 14 2.096 -10.607 -2.546 1.00 2.11 O ATOM 217 OD2 ASP A 14 3.521 -11.583 -3.891 1.00 1.98 O ATOM 0 H ASP A 14 0.466 -11.527 -1.284 1.00 0.55 H new ATOM 0 HA ASP A 14 1.122 -14.373 -1.669 1.00 0.64 H new ATOM 0 HB2 ASP A 14 2.220 -13.674 -3.647 1.00 0.80 H new ATOM 0 HB3 ASP A 14 0.738 -12.740 -3.605 1.00 0.80 H new ATOM 222 N GLY A 15 2.800 -12.192 -0.026 1.00 0.55 N ATOM 223 CA GLY A 15 3.975 -11.938 0.777 1.00 0.73 C ATOM 224 C GLY A 15 4.518 -10.546 0.578 1.00 0.75 C ATOM 225 O GLY A 15 5.251 -10.028 1.425 1.00 1.28 O ATOM 0 H GLY A 15 2.040 -11.526 0.111 1.00 0.55 H new ATOM 0 HA2 GLY A 15 3.731 -12.083 1.829 1.00 0.73 H new ATOM 0 HA3 GLY A 15 4.747 -12.665 0.526 1.00 0.73 H new ATOM 229 N SER A 16 4.168 -9.947 -0.546 1.00 0.37 N ATOM 230 CA SER A 16 4.684 -8.646 -0.906 1.00 0.35 C ATOM 231 C SER A 16 4.103 -7.562 -0.002 1.00 0.29 C ATOM 232 O SER A 16 3.074 -7.756 0.642 1.00 0.33 O ATOM 233 CB SER A 16 4.372 -8.358 -2.373 1.00 0.44 C ATOM 234 OG SER A 16 4.877 -9.386 -3.210 1.00 1.07 O ATOM 0 H SER A 16 3.523 -10.348 -1.227 1.00 0.37 H new ATOM 0 HA SER A 16 5.765 -8.644 -0.769 1.00 0.35 H new ATOM 0 HB2 SER A 16 3.294 -8.270 -2.509 1.00 0.44 H new ATOM 0 HB3 SER A 16 4.809 -7.402 -2.661 1.00 0.44 H new ATOM 0 HG SER A 16 4.131 -9.909 -3.572 1.00 1.07 H new ATOM 240 N LYS A 17 4.793 -6.442 0.086 1.00 0.26 N ATOM 241 CA LYS A 17 4.353 -5.348 0.932 1.00 0.28 C ATOM 242 C LYS A 17 4.237 -4.061 0.136 1.00 0.30 C ATOM 243 O LYS A 17 4.961 -3.852 -0.831 1.00 0.43 O ATOM 244 CB LYS A 17 5.352 -5.134 2.062 1.00 0.31 C ATOM 245 CG LYS A 17 5.791 -6.411 2.749 1.00 0.71 C ATOM 246 CD LYS A 17 6.925 -6.129 3.715 1.00 0.66 C ATOM 247 CE LYS A 17 7.695 -7.389 4.056 1.00 0.84 C ATOM 248 NZ LYS A 17 8.961 -7.073 4.765 1.00 1.84 N ATOM 0 H LYS A 17 5.662 -6.265 -0.418 1.00 0.26 H new ATOM 0 HA LYS A 17 3.375 -5.608 1.337 1.00 0.28 H new ATOM 0 HB2 LYS A 17 6.231 -4.627 1.664 1.00 0.31 H new ATOM 0 HB3 LYS A 17 4.909 -4.469 2.803 1.00 0.31 H new ATOM 0 HG2 LYS A 17 4.950 -6.851 3.284 1.00 0.71 H new ATOM 0 HG3 LYS A 17 6.112 -7.140 2.005 1.00 0.71 H new ATOM 0 HD2 LYS A 17 7.602 -5.395 3.278 1.00 0.66 H new ATOM 0 HD3 LYS A 17 6.525 -5.688 4.628 1.00 0.66 H new ATOM 0 HE2 LYS A 17 7.079 -8.037 4.679 1.00 0.84 H new ATOM 0 HE3 LYS A 17 7.915 -7.941 3.143 1.00 0.84 H new ATOM 0 HZ1 LYS A 17 9.474 -7.954 4.970 1.00 1.84 H new ATOM 0 HZ2 LYS A 17 9.551 -6.461 4.166 1.00 1.84 H new ATOM 0 HZ3 LYS A 17 8.746 -6.582 5.657 1.00 1.84 H new ATOM 262 N VAL A 18 3.324 -3.210 0.554 1.00 0.28 N ATOM 263 CA VAL A 18 3.183 -1.877 -0.011 1.00 0.30 C ATOM 264 C VAL A 18 3.145 -0.864 1.112 1.00 0.31 C ATOM 265 O VAL A 18 2.301 -0.938 1.978 1.00 0.41 O ATOM 266 CB VAL A 18 1.889 -1.754 -0.842 1.00 0.35 C ATOM 267 CG1 VAL A 18 1.629 -0.308 -1.250 1.00 0.39 C ATOM 268 CG2 VAL A 18 1.958 -2.647 -2.069 1.00 0.36 C ATOM 0 H VAL A 18 2.656 -3.419 1.296 1.00 0.28 H new ATOM 0 HA VAL A 18 4.033 -1.692 -0.667 1.00 0.30 H new ATOM 0 HB VAL A 18 1.058 -2.081 -0.217 1.00 0.35 H new ATOM 0 HG11 VAL A 18 0.710 -0.254 -1.834 1.00 0.39 H new ATOM 0 HG12 VAL A 18 1.528 0.309 -0.357 1.00 0.39 H new ATOM 0 HG13 VAL A 18 2.463 0.056 -1.850 1.00 0.39 H new ATOM 0 HG21 VAL A 18 1.037 -2.548 -2.644 1.00 0.36 H new ATOM 0 HG22 VAL A 18 2.805 -2.351 -2.687 1.00 0.36 H new ATOM 0 HG23 VAL A 18 2.081 -3.684 -1.758 1.00 0.36 H new ATOM 278 N HIS A 19 4.046 0.086 1.108 1.00 0.29 N ATOM 279 CA HIS A 19 4.076 1.034 2.201 1.00 0.29 C ATOM 280 C HIS A 19 3.600 2.375 1.733 1.00 0.30 C ATOM 281 O HIS A 19 4.033 2.867 0.697 1.00 0.34 O ATOM 282 CB HIS A 19 5.470 1.205 2.801 1.00 0.32 C ATOM 283 CG HIS A 19 6.164 -0.066 3.124 1.00 0.32 C ATOM 284 ND1 HIS A 19 6.044 -0.737 4.319 1.00 0.67 N ATOM 285 CD2 HIS A 19 7.006 -0.778 2.379 1.00 0.37 C ATOM 286 CE1 HIS A 19 6.798 -1.817 4.287 1.00 0.66 C ATOM 287 NE2 HIS A 19 7.394 -1.869 3.114 1.00 0.41 N ATOM 0 H HIS A 19 4.751 0.225 0.384 1.00 0.29 H new ATOM 0 HA HIS A 19 3.420 0.631 2.972 1.00 0.29 H new ATOM 0 HB2 HIS A 19 6.085 1.772 2.102 1.00 0.32 H new ATOM 0 HB3 HIS A 19 5.389 1.801 3.710 1.00 0.32 H new ATOM 0 HD2 HIS A 19 7.326 -0.539 1.376 1.00 0.37 H new ATOM 0 HE1 HIS A 19 6.908 -2.536 5.085 1.00 0.66 H new ATOM 0 HE2 HIS A 19 8.036 -2.598 2.804 1.00 0.41 H new ATOM 296 N VAL A 20 2.707 2.950 2.498 1.00 0.31 N ATOM 297 CA VAL A 20 2.350 4.326 2.319 1.00 0.33 C ATOM 298 C VAL A 20 3.275 5.128 3.207 1.00 0.32 C ATOM 299 O VAL A 20 3.136 5.136 4.433 1.00 0.33 O ATOM 300 CB VAL A 20 0.874 4.588 2.671 1.00 0.40 C ATOM 301 CG1 VAL A 20 0.520 6.058 2.475 1.00 0.56 C ATOM 302 CG2 VAL A 20 -0.028 3.704 1.821 1.00 0.81 C ATOM 0 H VAL A 20 2.213 2.478 3.255 1.00 0.31 H new ATOM 0 HA VAL A 20 2.459 4.615 1.274 1.00 0.33 H new ATOM 0 HB VAL A 20 0.720 4.343 3.722 1.00 0.40 H new ATOM 0 HG11 VAL A 20 -0.528 6.217 2.730 1.00 0.56 H new ATOM 0 HG12 VAL A 20 1.148 6.673 3.120 1.00 0.56 H new ATOM 0 HG13 VAL A 20 0.686 6.337 1.434 1.00 0.56 H new ATOM 0 HG21 VAL A 20 -1.070 3.895 2.076 1.00 0.81 H new ATOM 0 HG22 VAL A 20 0.134 3.926 0.766 1.00 0.81 H new ATOM 0 HG23 VAL A 20 0.205 2.656 2.011 1.00 0.81 H new ATOM 312 N PHE A 21 4.270 5.719 2.590 1.00 0.34 N ATOM 313 CA PHE A 21 5.330 6.384 3.309 1.00 0.37 C ATOM 314 C PHE A 21 4.839 7.703 3.894 1.00 0.39 C ATOM 315 O PHE A 21 3.882 8.298 3.401 1.00 0.40 O ATOM 316 CB PHE A 21 6.532 6.600 2.383 1.00 0.40 C ATOM 317 CG PHE A 21 7.334 5.348 2.096 1.00 0.41 C ATOM 318 CD1 PHE A 21 6.941 4.489 1.082 1.00 0.37 C ATOM 319 CD2 PHE A 21 8.469 5.014 2.841 1.00 0.58 C ATOM 320 CE1 PHE A 21 7.651 3.335 0.813 1.00 0.39 C ATOM 321 CE2 PHE A 21 9.176 3.859 2.567 1.00 0.64 C ATOM 322 CZ PHE A 21 8.848 3.065 1.584 1.00 0.51 C ATOM 0 H PHE A 21 4.368 5.752 1.575 1.00 0.34 H new ATOM 0 HA PHE A 21 5.645 5.753 4.140 1.00 0.37 H new ATOM 0 HB2 PHE A 21 6.178 7.014 1.439 1.00 0.40 H new ATOM 0 HB3 PHE A 21 7.191 7.344 2.831 1.00 0.40 H new ATOM 0 HD1 PHE A 21 6.067 4.725 0.493 1.00 0.37 H new ATOM 0 HD2 PHE A 21 8.796 5.665 3.638 1.00 0.58 H new ATOM 0 HE1 PHE A 21 7.322 2.650 0.046 1.00 0.39 H new ATOM 0 HE2 PHE A 21 10.025 3.606 3.184 1.00 0.64 H new ATOM 0 HZ PHE A 21 9.466 2.211 1.347 1.00 0.51 H new ATOM 332 N LYS A 22 5.511 8.136 4.948 1.00 0.44 N ATOM 333 CA LYS A 22 5.167 9.350 5.687 1.00 0.50 C ATOM 334 C LYS A 22 5.019 10.563 4.763 1.00 0.52 C ATOM 335 O LYS A 22 4.202 11.451 5.005 1.00 0.57 O ATOM 336 CB LYS A 22 6.291 9.624 6.683 1.00 0.61 C ATOM 337 CG LYS A 22 7.602 9.864 5.962 1.00 1.37 C ATOM 338 CD LYS A 22 8.755 10.176 6.896 1.00 1.46 C ATOM 339 CE LYS A 22 9.848 10.947 6.167 1.00 2.02 C ATOM 340 NZ LYS A 22 10.239 10.303 4.880 1.00 2.87 N ATOM 0 H LYS A 22 6.325 7.649 5.324 1.00 0.44 H new ATOM 0 HA LYS A 22 4.210 9.196 6.186 1.00 0.50 H new ATOM 0 HB2 LYS A 22 6.041 10.493 7.291 1.00 0.61 H new ATOM 0 HB3 LYS A 22 6.394 8.779 7.363 1.00 0.61 H new ATOM 0 HG2 LYS A 22 7.851 8.982 5.372 1.00 1.37 H new ATOM 0 HG3 LYS A 22 7.477 10.690 5.262 1.00 1.37 H new ATOM 0 HD2 LYS A 22 8.395 10.760 7.743 1.00 1.46 H new ATOM 0 HD3 LYS A 22 9.164 9.249 7.298 1.00 1.46 H new ATOM 0 HE2 LYS A 22 9.503 11.962 5.972 1.00 2.02 H new ATOM 0 HE3 LYS A 22 10.724 11.026 6.811 1.00 2.02 H new ATOM 0 HZ1 LYS A 22 10.973 10.874 4.415 1.00 2.87 H new ATOM 0 HZ2 LYS A 22 10.610 9.350 5.067 1.00 2.87 H new ATOM 0 HZ3 LYS A 22 9.408 10.235 4.259 1.00 2.87 H new ATOM 354 N ASP A 23 5.800 10.570 3.693 1.00 0.54 N ATOM 355 CA ASP A 23 5.926 11.717 2.822 1.00 0.61 C ATOM 356 C ASP A 23 5.027 11.541 1.630 1.00 0.59 C ATOM 357 O ASP A 23 5.088 12.295 0.659 1.00 0.67 O ATOM 358 CB ASP A 23 7.382 11.890 2.386 1.00 0.68 C ATOM 359 CG ASP A 23 7.999 10.600 1.889 1.00 1.29 C ATOM 360 OD1 ASP A 23 8.495 9.815 2.728 1.00 1.91 O ATOM 361 OD2 ASP A 23 8.010 10.372 0.662 1.00 1.97 O ATOM 0 H ASP A 23 6.366 9.771 3.407 1.00 0.54 H new ATOM 0 HA ASP A 23 5.625 12.617 3.359 1.00 0.61 H new ATOM 0 HB2 ASP A 23 7.434 12.641 1.597 1.00 0.68 H new ATOM 0 HB3 ASP A 23 7.966 12.268 3.225 1.00 0.68 H new ATOM 366 N GLY A 24 4.183 10.535 1.717 1.00 0.53 N ATOM 367 CA GLY A 24 3.166 10.355 0.732 1.00 0.53 C ATOM 368 C GLY A 24 3.574 9.496 -0.444 1.00 0.53 C ATOM 369 O GLY A 24 2.812 9.370 -1.401 1.00 0.58 O ATOM 0 H GLY A 24 4.190 9.837 2.461 1.00 0.53 H new ATOM 0 HA2 GLY A 24 2.293 9.907 1.207 1.00 0.53 H new ATOM 0 HA3 GLY A 24 2.860 11.333 0.362 1.00 0.53 H new ATOM 373 N LYS A 25 4.769 8.922 -0.414 1.00 0.50 N ATOM 374 CA LYS A 25 5.148 7.967 -1.440 1.00 0.51 C ATOM 375 C LYS A 25 4.716 6.568 -1.067 1.00 0.42 C ATOM 376 O LYS A 25 4.209 6.324 0.024 1.00 0.41 O ATOM 377 CB LYS A 25 6.651 7.965 -1.695 1.00 0.62 C ATOM 378 CG LYS A 25 7.142 9.178 -2.446 1.00 0.94 C ATOM 379 CD LYS A 25 8.500 8.923 -3.078 1.00 1.49 C ATOM 380 CE LYS A 25 9.531 8.473 -2.052 1.00 1.50 C ATOM 381 NZ LYS A 25 9.847 9.539 -1.068 1.00 1.74 N ATOM 0 H LYS A 25 5.479 9.098 0.297 1.00 0.50 H new ATOM 0 HA LYS A 25 4.639 8.280 -2.352 1.00 0.51 H new ATOM 0 HB2 LYS A 25 7.172 7.905 -0.740 1.00 0.62 H new ATOM 0 HB3 LYS A 25 6.914 7.069 -2.258 1.00 0.62 H new ATOM 0 HG2 LYS A 25 6.423 9.445 -3.220 1.00 0.94 H new ATOM 0 HG3 LYS A 25 7.209 10.027 -1.766 1.00 0.94 H new ATOM 0 HD2 LYS A 25 8.402 8.162 -3.852 1.00 1.49 H new ATOM 0 HD3 LYS A 25 8.849 9.832 -3.568 1.00 1.49 H new ATOM 0 HE2 LYS A 25 9.158 7.595 -1.526 1.00 1.50 H new ATOM 0 HE3 LYS A 25 10.444 8.173 -2.565 1.00 1.50 H new ATOM 0 HZ1 LYS A 25 10.708 9.283 -0.544 1.00 1.74 H new ATOM 0 HZ2 LYS A 25 10.000 10.438 -1.567 1.00 1.74 H new ATOM 0 HZ3 LYS A 25 9.055 9.643 -0.402 1.00 1.74 H new ATOM 395 N MET A 26 4.947 5.658 -1.980 1.00 0.42 N ATOM 396 CA MET A 26 4.603 4.268 -1.801 1.00 0.41 C ATOM 397 C MET A 26 5.691 3.379 -2.368 1.00 0.42 C ATOM 398 O MET A 26 6.277 3.678 -3.410 1.00 0.49 O ATOM 399 CB MET A 26 3.261 3.927 -2.451 1.00 0.47 C ATOM 400 CG MET A 26 2.066 4.277 -1.584 1.00 0.73 C ATOM 401 SD MET A 26 1.610 6.021 -1.636 1.00 1.07 S ATOM 402 CE MET A 26 1.077 6.186 -3.333 1.00 0.76 C ATOM 0 H MET A 26 5.384 5.863 -2.879 1.00 0.42 H new ATOM 0 HA MET A 26 4.511 4.090 -0.730 1.00 0.41 H new ATOM 0 HB2 MET A 26 3.180 4.457 -3.400 1.00 0.47 H new ATOM 0 HB3 MET A 26 3.236 2.861 -2.678 1.00 0.47 H new ATOM 0 HG2 MET A 26 1.212 3.679 -1.901 1.00 0.73 H new ATOM 0 HG3 MET A 26 2.284 3.999 -0.553 1.00 0.73 H new ATOM 0 HE1 MET A 26 1.751 6.859 -3.862 1.00 0.76 H new ATOM 0 HE2 MET A 26 1.089 5.208 -3.815 1.00 0.76 H new ATOM 0 HE3 MET A 26 0.065 6.591 -3.359 1.00 0.76 H new ATOM 412 N GLY A 27 5.950 2.294 -1.674 1.00 0.39 N ATOM 413 CA GLY A 27 6.984 1.377 -2.085 1.00 0.39 C ATOM 414 C GLY A 27 6.523 -0.054 -1.976 1.00 0.32 C ATOM 415 O GLY A 27 5.743 -0.389 -1.080 1.00 0.33 O ATOM 0 H GLY A 27 5.457 2.026 -0.822 1.00 0.39 H new ATOM 0 HA2 GLY A 27 7.274 1.590 -3.114 1.00 0.39 H new ATOM 0 HA3 GLY A 27 7.870 1.524 -1.467 1.00 0.39 H new ATOM 419 N MET A 28 7.000 -0.897 -2.874 1.00 0.28 N ATOM 420 CA MET A 28 6.566 -2.280 -2.928 1.00 0.27 C ATOM 421 C MET A 28 7.711 -3.226 -2.595 1.00 0.26 C ATOM 422 O MET A 28 8.787 -3.149 -3.173 1.00 0.31 O ATOM 423 CB MET A 28 6.009 -2.610 -4.315 1.00 0.34 C ATOM 424 CG MET A 28 5.571 -4.059 -4.462 1.00 0.45 C ATOM 425 SD MET A 28 5.048 -4.469 -6.136 1.00 0.87 S ATOM 426 CE MET A 28 4.821 -6.240 -5.985 1.00 0.72 C ATOM 0 H MET A 28 7.692 -0.645 -3.580 1.00 0.28 H new ATOM 0 HA MET A 28 5.780 -2.413 -2.185 1.00 0.27 H new ATOM 0 HB2 MET A 28 5.160 -1.959 -4.521 1.00 0.34 H new ATOM 0 HB3 MET A 28 6.769 -2.390 -5.065 1.00 0.34 H new ATOM 0 HG2 MET A 28 6.394 -4.713 -4.174 1.00 0.45 H new ATOM 0 HG3 MET A 28 4.751 -4.257 -3.772 1.00 0.45 H new ATOM 0 HE1 MET A 28 4.496 -6.648 -6.942 1.00 0.72 H new ATOM 0 HE2 MET A 28 5.763 -6.704 -5.694 1.00 0.72 H new ATOM 0 HE3 MET A 28 4.066 -6.447 -5.227 1.00 0.72 H new ATOM 436 N GLU A 29 7.457 -4.126 -1.673 1.00 0.24 N ATOM 437 CA GLU A 29 8.410 -5.160 -1.326 1.00 0.26 C ATOM 438 C GLU A 29 7.871 -6.479 -1.816 1.00 0.27 C ATOM 439 O GLU A 29 6.669 -6.662 -1.858 1.00 0.29 O ATOM 440 CB GLU A 29 8.626 -5.245 0.188 1.00 0.34 C ATOM 441 CG GLU A 29 9.602 -4.225 0.746 1.00 0.47 C ATOM 442 CD GLU A 29 9.755 -4.350 2.251 1.00 0.56 C ATOM 443 OE1 GLU A 29 10.175 -5.427 2.731 1.00 1.14 O ATOM 444 OE2 GLU A 29 9.442 -3.376 2.959 1.00 0.68 O ATOM 0 H GLU A 29 6.587 -4.164 -1.142 1.00 0.24 H new ATOM 0 HA GLU A 29 9.367 -4.923 -1.790 1.00 0.26 H new ATOM 0 HB2 GLU A 29 7.665 -5.119 0.686 1.00 0.34 H new ATOM 0 HB3 GLU A 29 8.985 -6.244 0.435 1.00 0.34 H new ATOM 0 HG2 GLU A 29 10.574 -4.355 0.271 1.00 0.47 H new ATOM 0 HG3 GLU A 29 9.258 -3.221 0.499 1.00 0.47 H new ATOM 451 N ASN A 30 8.743 -7.375 -2.214 1.00 0.32 N ATOM 452 CA ASN A 30 8.327 -8.734 -2.516 1.00 0.39 C ATOM 453 C ASN A 30 8.482 -9.558 -1.249 1.00 0.42 C ATOM 454 O ASN A 30 9.163 -9.120 -0.325 1.00 0.42 O ATOM 455 CB ASN A 30 9.168 -9.315 -3.649 1.00 0.47 C ATOM 456 CG ASN A 30 8.665 -10.642 -4.160 1.00 0.79 C ATOM 457 OD1 ASN A 30 7.472 -10.934 -4.134 1.00 1.41 O ATOM 458 ND2 ASN A 30 9.594 -11.458 -4.608 1.00 1.12 N ATOM 0 H ASN A 30 9.739 -7.195 -2.337 1.00 0.32 H new ATOM 0 HA ASN A 30 7.289 -8.748 -2.847 1.00 0.39 H new ATOM 0 HB2 ASN A 30 9.191 -8.603 -4.474 1.00 0.47 H new ATOM 0 HB3 ASN A 30 10.195 -9.435 -3.303 1.00 0.47 H new ATOM 0 HD21 ASN A 30 9.337 -12.382 -4.955 1.00 1.12 H new ATOM 0 HD22 ASN A 30 10.572 -11.167 -4.608 1.00 1.12 H new ATOM 465 N LYS A 31 7.841 -10.716 -1.195 1.00 0.48 N ATOM 466 CA LYS A 31 7.895 -11.585 -0.016 1.00 0.54 C ATOM 467 C LYS A 31 9.328 -11.862 0.473 1.00 0.58 C ATOM 468 O LYS A 31 9.522 -12.225 1.630 1.00 0.69 O ATOM 469 CB LYS A 31 7.173 -12.901 -0.295 1.00 0.62 C ATOM 470 CG LYS A 31 7.728 -13.687 -1.464 1.00 0.66 C ATOM 471 CD LYS A 31 6.961 -14.982 -1.658 1.00 0.78 C ATOM 472 CE LYS A 31 7.171 -15.942 -0.496 1.00 1.32 C ATOM 473 NZ LYS A 31 6.583 -17.279 -0.771 1.00 1.77 N ATOM 0 H LYS A 31 7.272 -11.083 -1.958 1.00 0.48 H new ATOM 0 HA LYS A 31 7.390 -11.047 0.786 1.00 0.54 H new ATOM 0 HB2 LYS A 31 7.219 -13.523 0.599 1.00 0.62 H new ATOM 0 HB3 LYS A 31 6.120 -12.690 -0.482 1.00 0.62 H new ATOM 0 HG2 LYS A 31 7.671 -13.086 -2.372 1.00 0.66 H new ATOM 0 HG3 LYS A 31 8.782 -13.906 -1.293 1.00 0.66 H new ATOM 0 HD2 LYS A 31 5.898 -14.763 -1.761 1.00 0.78 H new ATOM 0 HD3 LYS A 31 7.280 -15.458 -2.585 1.00 0.78 H new ATOM 0 HE2 LYS A 31 8.238 -16.048 -0.300 1.00 1.32 H new ATOM 0 HE3 LYS A 31 6.721 -15.526 0.405 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 6.747 -17.904 0.044 1.00 1.77 H new ATOM 0 HZ2 LYS A 31 5.560 -17.182 -0.933 1.00 1.77 H new ATOM 0 HZ3 LYS A 31 7.030 -17.688 -1.616 1.00 1.77 H new ATOM 487 N PHE A 32 10.332 -11.683 -0.389 1.00 0.58 N ATOM 488 CA PHE A 32 11.724 -11.935 0.002 1.00 0.63 C ATOM 489 C PHE A 32 12.414 -10.641 0.423 1.00 0.56 C ATOM 490 O PHE A 32 13.549 -10.660 0.899 1.00 0.62 O ATOM 491 CB PHE A 32 12.512 -12.568 -1.148 1.00 0.69 C ATOM 492 CG PHE A 32 11.801 -13.698 -1.818 1.00 0.80 C ATOM 493 CD1 PHE A 32 11.911 -14.998 -1.351 1.00 0.95 C ATOM 494 CD2 PHE A 32 11.020 -13.453 -2.924 1.00 0.83 C ATOM 495 CE1 PHE A 32 11.246 -16.029 -1.986 1.00 1.08 C ATOM 496 CE2 PHE A 32 10.354 -14.468 -3.562 1.00 0.96 C ATOM 497 CZ PHE A 32 10.464 -15.763 -3.096 1.00 1.07 C ATOM 0 H PHE A 32 10.211 -11.368 -1.352 1.00 0.58 H new ATOM 0 HA PHE A 32 11.703 -12.625 0.846 1.00 0.63 H new ATOM 0 HB2 PHE A 32 12.734 -11.800 -1.889 1.00 0.69 H new ATOM 0 HB3 PHE A 32 13.467 -12.928 -0.766 1.00 0.69 H new ATOM 0 HD1 PHE A 32 12.521 -15.207 -0.484 1.00 0.95 H new ATOM 0 HD2 PHE A 32 10.930 -12.443 -3.296 1.00 0.83 H new ATOM 0 HE1 PHE A 32 11.336 -17.040 -1.617 1.00 1.08 H new ATOM 0 HE2 PHE A 32 9.744 -14.255 -4.428 1.00 0.96 H new ATOM 0 HZ PHE A 32 9.942 -16.565 -3.596 1.00 1.07 H new ATOM 507 N GLY A 33 11.730 -9.520 0.243 1.00 0.49 N ATOM 508 CA GLY A 33 12.289 -8.237 0.630 1.00 0.49 C ATOM 509 C GLY A 33 12.849 -7.462 -0.545 1.00 0.45 C ATOM 510 O GLY A 33 13.906 -6.846 -0.433 1.00 0.54 O ATOM 0 H GLY A 33 10.796 -9.474 -0.165 1.00 0.49 H new ATOM 0 HA2 GLY A 33 11.517 -7.642 1.117 1.00 0.49 H new ATOM 0 HA3 GLY A 33 13.079 -8.397 1.364 1.00 0.49 H new ATOM 514 N LYS A 34 12.150 -7.535 -1.682 1.00 0.42 N ATOM 515 CA LYS A 34 12.558 -6.808 -2.896 1.00 0.52 C ATOM 516 C LYS A 34 12.984 -5.380 -2.607 1.00 0.38 C ATOM 517 O LYS A 34 14.170 -5.054 -2.703 1.00 0.72 O ATOM 518 CB LYS A 34 11.447 -6.806 -3.944 1.00 0.85 C ATOM 519 CG LYS A 34 11.637 -7.841 -5.039 1.00 1.17 C ATOM 520 CD LYS A 34 12.914 -7.607 -5.825 1.00 1.92 C ATOM 521 CE LYS A 34 13.028 -8.585 -6.980 1.00 2.73 C ATOM 522 NZ LYS A 34 14.296 -8.408 -7.730 1.00 3.25 N ATOM 0 H LYS A 34 11.300 -8.088 -1.791 1.00 0.42 H new ATOM 0 HA LYS A 34 13.422 -7.344 -3.288 1.00 0.52 H new ATOM 0 HB2 LYS A 34 10.493 -6.985 -3.449 1.00 0.85 H new ATOM 0 HB3 LYS A 34 11.390 -5.817 -4.398 1.00 0.85 H new ATOM 0 HG2 LYS A 34 11.661 -8.837 -4.597 1.00 1.17 H new ATOM 0 HG3 LYS A 34 10.784 -7.813 -5.717 1.00 1.17 H new ATOM 0 HD2 LYS A 34 12.929 -6.586 -6.206 1.00 1.92 H new ATOM 0 HD3 LYS A 34 13.776 -7.714 -5.166 1.00 1.92 H new ATOM 0 HE2 LYS A 34 12.970 -9.605 -6.600 1.00 2.73 H new ATOM 0 HE3 LYS A 34 12.184 -8.449 -7.656 1.00 2.73 H new ATOM 0 HZ1 LYS A 34 14.336 -9.094 -8.511 1.00 3.25 H new ATOM 0 HZ2 LYS A 34 14.340 -7.443 -8.115 1.00 3.25 H new ATOM 0 HZ3 LYS A 34 15.102 -8.563 -7.091 1.00 3.25 H new ATOM 536 N SER A 35 11.995 -4.533 -2.342 1.00 0.46 N ATOM 537 CA SER A 35 12.197 -3.144 -1.949 1.00 0.48 C ATOM 538 C SER A 35 12.257 -2.277 -3.199 1.00 0.58 C ATOM 539 O SER A 35 13.302 -1.745 -3.575 1.00 0.74 O ATOM 540 CB SER A 35 13.429 -2.965 -1.063 1.00 0.69 C ATOM 541 OG SER A 35 13.581 -1.619 -0.646 1.00 1.55 O ATOM 0 H SER A 35 11.012 -4.798 -2.396 1.00 0.46 H new ATOM 0 HA SER A 35 11.352 -2.826 -1.338 1.00 0.48 H new ATOM 0 HB2 SER A 35 13.346 -3.610 -0.188 1.00 0.69 H new ATOM 0 HB3 SER A 35 14.319 -3.280 -1.608 1.00 0.69 H new ATOM 0 HG SER A 35 14.377 -1.540 -0.080 1.00 1.55 H new ATOM 547 N MET A 36 11.109 -2.183 -3.853 1.00 0.58 N ATOM 548 CA MET A 36 10.967 -1.476 -5.115 1.00 0.76 C ATOM 549 C MET A 36 9.956 -0.347 -4.944 1.00 0.87 C ATOM 550 O MET A 36 9.514 -0.073 -3.830 1.00 0.94 O ATOM 551 CB MET A 36 10.464 -2.441 -6.197 1.00 0.81 C ATOM 552 CG MET A 36 11.178 -3.786 -6.213 1.00 1.07 C ATOM 553 SD MET A 36 10.486 -4.931 -7.428 1.00 1.38 S ATOM 554 CE MET A 36 8.794 -5.067 -6.848 1.00 1.15 C ATOM 0 H MET A 36 10.241 -2.600 -3.518 1.00 0.58 H new ATOM 0 HA MET A 36 11.934 -1.070 -5.413 1.00 0.76 H new ATOM 0 HB2 MET A 36 9.397 -2.610 -6.050 1.00 0.81 H new ATOM 0 HB3 MET A 36 10.581 -1.969 -7.172 1.00 0.81 H new ATOM 0 HG2 MET A 36 12.235 -3.629 -6.429 1.00 1.07 H new ATOM 0 HG3 MET A 36 11.119 -4.236 -5.222 1.00 1.07 H new ATOM 0 HE1 MET A 36 8.455 -6.098 -6.953 1.00 1.15 H new ATOM 0 HE2 MET A 36 8.744 -4.774 -5.799 1.00 1.15 H new ATOM 0 HE3 MET A 36 8.153 -4.412 -7.439 1.00 1.15 H new ATOM 564 N ASN A 37 9.575 0.291 -6.039 1.00 1.03 N ATOM 565 CA ASN A 37 8.552 1.331 -5.996 1.00 1.17 C ATOM 566 C ASN A 37 7.195 0.768 -6.397 1.00 0.99 C ATOM 567 O ASN A 37 7.119 -0.262 -7.066 1.00 1.03 O ATOM 568 CB ASN A 37 8.931 2.504 -6.901 1.00 1.55 C ATOM 569 CG ASN A 37 10.041 3.349 -6.307 1.00 2.18 C ATOM 570 OD1 ASN A 37 9.785 4.314 -5.584 1.00 2.78 O ATOM 571 ND2 ASN A 37 11.283 2.990 -6.595 1.00 2.51 N ATOM 0 H ASN A 37 9.956 0.110 -6.968 1.00 1.03 H new ATOM 0 HA ASN A 37 8.485 1.696 -4.971 1.00 1.17 H new ATOM 0 HB2 ASN A 37 9.246 2.124 -7.873 1.00 1.55 H new ATOM 0 HB3 ASN A 37 8.053 3.128 -7.072 1.00 1.55 H new ATOM 0 HD21 ASN A 37 12.068 3.519 -6.214 1.00 2.51 H new ATOM 0 HD22 ASN A 37 11.454 2.185 -7.197 1.00 2.51 H new ATOM 578 N MET A 38 6.132 1.443 -5.976 1.00 1.01 N ATOM 579 CA MET A 38 4.768 0.996 -6.251 1.00 0.99 C ATOM 580 C MET A 38 4.338 1.376 -7.665 1.00 0.86 C ATOM 581 O MET A 38 4.411 2.543 -8.053 1.00 0.81 O ATOM 582 CB MET A 38 3.807 1.602 -5.224 1.00 1.23 C ATOM 583 CG MET A 38 2.338 1.293 -5.482 1.00 0.95 C ATOM 584 SD MET A 38 1.931 -0.451 -5.271 1.00 1.15 S ATOM 585 CE MET A 38 0.190 -0.436 -5.700 1.00 1.32 C ATOM 0 H MET A 38 6.188 2.308 -5.439 1.00 1.01 H new ATOM 0 HA MET A 38 4.741 -0.091 -6.173 1.00 0.99 H new ATOM 0 HB2 MET A 38 4.075 1.236 -4.233 1.00 1.23 H new ATOM 0 HB3 MET A 38 3.942 2.684 -5.211 1.00 1.23 H new ATOM 0 HG2 MET A 38 1.724 1.887 -4.805 1.00 0.95 H new ATOM 0 HG3 MET A 38 2.082 1.599 -6.496 1.00 0.95 H new ATOM 0 HE1 MET A 38 -0.356 -1.096 -5.026 1.00 1.32 H new ATOM 0 HE2 MET A 38 -0.198 0.578 -5.609 1.00 1.32 H new ATOM 0 HE3 MET A 38 0.065 -0.781 -6.726 1.00 1.32 H new ATOM 595 N PRO A 39 3.899 0.384 -8.454 1.00 0.92 N ATOM 596 CA PRO A 39 3.417 0.614 -9.813 1.00 0.91 C ATOM 597 C PRO A 39 2.010 1.212 -9.847 1.00 0.76 C ATOM 598 O PRO A 39 1.212 1.017 -8.925 1.00 0.83 O ATOM 599 CB PRO A 39 3.415 -0.784 -10.427 1.00 1.16 C ATOM 600 CG PRO A 39 3.204 -1.704 -9.273 1.00 1.24 C ATOM 601 CD PRO A 39 3.851 -1.046 -8.084 1.00 1.13 C ATOM 0 HA PRO A 39 4.040 1.332 -10.346 1.00 0.91 H new ATOM 0 HB2 PRO A 39 2.623 -0.890 -11.168 1.00 1.16 H new ATOM 0 HB3 PRO A 39 4.356 -0.995 -10.935 1.00 1.16 H new ATOM 0 HG2 PRO A 39 2.141 -1.868 -9.096 1.00 1.24 H new ATOM 0 HG3 PRO A 39 3.649 -2.680 -9.467 1.00 1.24 H new ATOM 0 HD2 PRO A 39 3.271 -1.204 -7.175 1.00 1.13 H new ATOM 0 HD3 PRO A 39 4.848 -1.445 -7.900 1.00 1.13 H new ATOM 609 N GLU A 40 1.708 1.929 -10.919 1.00 0.77 N ATOM 610 CA GLU A 40 0.425 2.603 -11.060 1.00 0.69 C ATOM 611 C GLU A 40 -0.576 1.740 -11.830 1.00 0.73 C ATOM 612 O GLU A 40 -0.203 1.004 -12.745 1.00 1.09 O ATOM 613 CB GLU A 40 0.623 3.946 -11.775 1.00 0.76 C ATOM 614 CG GLU A 40 -0.677 4.648 -12.120 1.00 0.72 C ATOM 615 CD GLU A 40 -0.474 5.945 -12.870 1.00 0.94 C ATOM 616 OE1 GLU A 40 0.074 5.907 -13.991 1.00 1.15 O ATOM 617 OE2 GLU A 40 -0.836 7.011 -12.334 1.00 1.09 O ATOM 0 H GLU A 40 2.339 2.060 -11.710 1.00 0.77 H new ATOM 0 HA GLU A 40 0.019 2.776 -10.064 1.00 0.69 H new ATOM 0 HB2 GLU A 40 1.223 4.600 -11.142 1.00 0.76 H new ATOM 0 HB3 GLU A 40 1.191 3.780 -12.691 1.00 0.76 H new ATOM 0 HG2 GLU A 40 -1.294 3.981 -12.722 1.00 0.72 H new ATOM 0 HG3 GLU A 40 -1.228 4.850 -11.201 1.00 0.72 H new ATOM 624 N GLY A 41 -1.844 1.819 -11.433 1.00 0.64 N ATOM 625 CA GLY A 41 -2.909 1.181 -12.187 1.00 0.66 C ATOM 626 C GLY A 41 -3.186 -0.246 -11.757 1.00 0.62 C ATOM 627 O GLY A 41 -4.228 -0.807 -12.094 1.00 0.68 O ATOM 0 H GLY A 41 -2.153 2.316 -10.598 1.00 0.64 H new ATOM 0 HA2 GLY A 41 -3.821 1.768 -12.079 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -2.649 1.189 -13.245 1.00 0.66 H new ATOM 631 N LYS A 42 -2.263 -0.843 -11.020 1.00 0.59 N ATOM 632 CA LYS A 42 -2.418 -2.225 -10.593 1.00 0.59 C ATOM 633 C LYS A 42 -3.110 -2.320 -9.246 1.00 0.52 C ATOM 634 O LYS A 42 -2.602 -1.809 -8.248 1.00 0.54 O ATOM 635 CB LYS A 42 -1.060 -2.901 -10.483 1.00 0.67 C ATOM 636 CG LYS A 42 -0.265 -2.927 -11.776 1.00 0.85 C ATOM 637 CD LYS A 42 1.052 -3.663 -11.593 1.00 1.45 C ATOM 638 CE LYS A 42 0.829 -5.091 -11.118 1.00 1.85 C ATOM 639 NZ LYS A 42 2.108 -5.808 -10.876 1.00 2.30 N ATOM 0 H LYS A 42 -1.402 -0.395 -10.706 1.00 0.59 H new ATOM 0 HA LYS A 42 -3.030 -2.724 -11.344 1.00 0.59 H new ATOM 0 HB2 LYS A 42 -0.473 -2.388 -9.721 1.00 0.67 H new ATOM 0 HB3 LYS A 42 -1.204 -3.925 -10.139 1.00 0.67 H new ATOM 0 HG2 LYS A 42 -0.851 -3.412 -12.557 1.00 0.85 H new ATOM 0 HG3 LYS A 42 -0.072 -1.907 -12.109 1.00 0.85 H new ATOM 0 HD2 LYS A 42 1.599 -3.673 -12.536 1.00 1.45 H new ATOM 0 HD3 LYS A 42 1.671 -3.130 -10.871 1.00 1.45 H new ATOM 0 HE2 LYS A 42 0.242 -5.079 -10.200 1.00 1.85 H new ATOM 0 HE3 LYS A 42 0.246 -5.633 -11.863 1.00 1.85 H new ATOM 0 HZ1 LYS A 42 1.908 -6.776 -10.554 1.00 2.30 H new ATOM 0 HZ2 LYS A 42 2.658 -5.843 -11.758 1.00 2.30 H new ATOM 0 HZ3 LYS A 42 2.654 -5.307 -10.147 1.00 2.30 H new ATOM 653 N VAL A 43 -4.258 -2.980 -9.215 1.00 0.48 N ATOM 654 CA VAL A 43 -4.910 -3.277 -7.954 1.00 0.45 C ATOM 655 C VAL A 43 -4.454 -4.646 -7.460 1.00 0.39 C ATOM 656 O VAL A 43 -4.494 -5.635 -8.194 1.00 0.46 O ATOM 657 CB VAL A 43 -6.457 -3.193 -8.049 1.00 0.54 C ATOM 658 CG1 VAL A 43 -7.020 -4.230 -9.011 1.00 0.69 C ATOM 659 CG2 VAL A 43 -7.100 -3.317 -6.667 1.00 0.93 C ATOM 0 H VAL A 43 -4.752 -3.316 -10.042 1.00 0.48 H new ATOM 0 HA VAL A 43 -4.615 -2.516 -7.231 1.00 0.45 H new ATOM 0 HB VAL A 43 -6.705 -2.210 -8.450 1.00 0.54 H new ATOM 0 HG11 VAL A 43 -8.105 -4.139 -9.050 1.00 0.69 H new ATOM 0 HG12 VAL A 43 -6.606 -4.066 -10.006 1.00 0.69 H new ATOM 0 HG13 VAL A 43 -6.752 -5.229 -8.667 1.00 0.69 H new ATOM 0 HG21 VAL A 43 -8.184 -3.255 -6.763 1.00 0.93 H new ATOM 0 HG22 VAL A 43 -6.829 -4.276 -6.224 1.00 0.93 H new ATOM 0 HG23 VAL A 43 -6.746 -2.509 -6.027 1.00 0.93 H new ATOM 669 N MET A 44 -3.975 -4.684 -6.231 1.00 0.35 N ATOM 670 CA MET A 44 -3.464 -5.910 -5.640 1.00 0.36 C ATOM 671 C MET A 44 -4.202 -6.185 -4.345 1.00 0.34 C ATOM 672 O MET A 44 -4.732 -5.264 -3.719 1.00 0.39 O ATOM 673 CB MET A 44 -1.955 -5.806 -5.389 1.00 0.46 C ATOM 674 CG MET A 44 -1.137 -5.645 -6.662 1.00 0.76 C ATOM 675 SD MET A 44 0.636 -5.507 -6.349 1.00 1.31 S ATOM 676 CE MET A 44 0.689 -4.015 -5.368 1.00 1.20 C ATOM 0 H MET A 44 -3.928 -3.872 -5.616 1.00 0.35 H new ATOM 0 HA MET A 44 -3.629 -6.736 -6.332 1.00 0.36 H new ATOM 0 HB2 MET A 44 -1.762 -4.957 -4.733 1.00 0.46 H new ATOM 0 HB3 MET A 44 -1.620 -6.699 -4.862 1.00 0.46 H new ATOM 0 HG2 MET A 44 -1.320 -6.498 -7.315 1.00 0.76 H new ATOM 0 HG3 MET A 44 -1.476 -4.757 -7.195 1.00 0.76 H new ATOM 0 HE1 MET A 44 1.708 -3.628 -5.348 1.00 1.20 H new ATOM 0 HE2 MET A 44 0.026 -3.268 -5.805 1.00 1.20 H new ATOM 0 HE3 MET A 44 0.365 -4.237 -4.351 1.00 1.20 H new ATOM 686 N GLU A 45 -4.252 -7.444 -3.949 1.00 0.31 N ATOM 687 CA GLU A 45 -5.000 -7.819 -2.766 1.00 0.34 C ATOM 688 C GLU A 45 -4.105 -8.037 -1.561 1.00 0.30 C ATOM 689 O GLU A 45 -2.950 -8.454 -1.670 1.00 0.35 O ATOM 690 CB GLU A 45 -5.859 -9.048 -3.031 1.00 0.47 C ATOM 691 CG GLU A 45 -7.163 -8.695 -3.712 1.00 0.99 C ATOM 692 CD GLU A 45 -7.984 -9.901 -4.100 1.00 1.17 C ATOM 693 OE1 GLU A 45 -7.467 -10.768 -4.828 1.00 1.43 O ATOM 694 OE2 GLU A 45 -9.161 -9.968 -3.693 1.00 1.64 O ATOM 0 H GLU A 45 -3.787 -8.217 -4.425 1.00 0.31 H new ATOM 0 HA GLU A 45 -5.656 -6.982 -2.529 1.00 0.34 H new ATOM 0 HB2 GLU A 45 -5.304 -9.750 -3.653 1.00 0.47 H new ATOM 0 HB3 GLU A 45 -6.068 -9.554 -2.088 1.00 0.47 H new ATOM 0 HG2 GLU A 45 -7.752 -8.063 -3.047 1.00 0.99 H new ATOM 0 HG3 GLU A 45 -6.950 -8.107 -4.605 1.00 0.99 H new ATOM 701 N THR A 46 -4.684 -7.756 -0.414 1.00 0.29 N ATOM 702 CA THR A 46 -3.989 -7.833 0.851 1.00 0.31 C ATOM 703 C THR A 46 -4.391 -9.095 1.595 1.00 0.39 C ATOM 704 O THR A 46 -5.418 -9.698 1.284 1.00 0.49 O ATOM 705 CB THR A 46 -4.306 -6.603 1.716 1.00 0.42 C ATOM 706 OG1 THR A 46 -5.727 -6.482 1.875 1.00 0.53 O ATOM 707 CG2 THR A 46 -3.759 -5.329 1.084 1.00 0.50 C ATOM 0 H THR A 46 -5.658 -7.465 -0.333 1.00 0.29 H new ATOM 0 HA THR A 46 -2.918 -7.859 0.651 1.00 0.31 H new ATOM 0 HB THR A 46 -3.830 -6.738 2.687 1.00 0.42 H new ATOM 0 HG1 THR A 46 -6.131 -6.227 1.020 1.00 0.53 H new ATOM 0 HG21 THR A 46 -3.999 -4.476 1.719 1.00 0.50 H new ATOM 0 HG22 THR A 46 -2.677 -5.410 0.979 1.00 0.50 H new ATOM 0 HG23 THR A 46 -4.209 -5.188 0.101 1.00 0.50 H new ATOM 715 N ARG A 47 -3.587 -9.493 2.578 1.00 0.39 N ATOM 716 CA ARG A 47 -3.903 -10.648 3.418 1.00 0.51 C ATOM 717 C ARG A 47 -5.226 -10.448 4.144 1.00 0.72 C ATOM 718 O ARG A 47 -5.842 -11.406 4.610 1.00 0.92 O ATOM 719 CB ARG A 47 -2.815 -10.859 4.468 1.00 0.54 C ATOM 720 CG ARG A 47 -1.428 -11.121 3.913 1.00 0.95 C ATOM 721 CD ARG A 47 -0.430 -11.350 5.042 1.00 1.27 C ATOM 722 NE ARG A 47 -0.409 -10.225 5.979 1.00 2.09 N ATOM 723 CZ ARG A 47 0.186 -10.241 7.170 1.00 2.77 C ATOM 724 NH1 ARG A 47 0.791 -11.334 7.602 1.00 2.94 N ATOM 725 NH2 ARG A 47 0.169 -9.149 7.931 1.00 3.73 N ATOM 0 H ARG A 47 -2.708 -9.031 2.814 1.00 0.39 H new ATOM 0 HA ARG A 47 -3.969 -11.517 2.763 1.00 0.51 H new ATOM 0 HB2 ARG A 47 -2.773 -9.977 5.108 1.00 0.54 H new ATOM 0 HB3 ARG A 47 -3.101 -11.699 5.101 1.00 0.54 H new ATOM 0 HG2 ARG A 47 -1.451 -11.993 3.259 1.00 0.95 H new ATOM 0 HG3 ARG A 47 -1.109 -10.275 3.305 1.00 0.95 H new ATOM 0 HD2 ARG A 47 -0.688 -12.265 5.576 1.00 1.27 H new ATOM 0 HD3 ARG A 47 0.566 -11.495 4.624 1.00 1.27 H new ATOM 0 HE ARG A 47 -0.885 -9.367 5.699 1.00 2.09 H new ATOM 0 HH11 ARG A 47 0.804 -12.173 7.022 1.00 2.94 H new ATOM 0 HH12 ARG A 47 1.245 -11.339 8.516 1.00 2.94 H new ATOM 0 HH21 ARG A 47 -0.299 -8.305 7.601 1.00 3.73 H new ATOM 0 HH22 ARG A 47 0.623 -9.157 8.844 1.00 3.73 H new ATOM 739 N ASP A 48 -5.651 -9.196 4.237 1.00 0.78 N ATOM 740 CA ASP A 48 -6.857 -8.843 4.968 1.00 1.06 C ATOM 741 C ASP A 48 -8.108 -9.139 4.142 1.00 1.04 C ATOM 742 O ASP A 48 -9.189 -9.365 4.687 1.00 1.45 O ATOM 743 CB ASP A 48 -6.818 -7.360 5.355 1.00 1.30 C ATOM 744 CG ASP A 48 -8.122 -6.862 5.951 1.00 1.83 C ATOM 745 OD1 ASP A 48 -8.490 -7.322 7.053 1.00 2.70 O ATOM 746 OD2 ASP A 48 -8.794 -6.027 5.308 1.00 1.79 O ATOM 0 H ASP A 48 -5.173 -8.402 3.811 1.00 0.78 H new ATOM 0 HA ASP A 48 -6.899 -9.450 5.872 1.00 1.06 H new ATOM 0 HB2 ASP A 48 -6.014 -7.200 6.073 1.00 1.30 H new ATOM 0 HB3 ASP A 48 -6.580 -6.767 4.472 1.00 1.30 H new ATOM 751 N GLY A 49 -7.949 -9.161 2.825 1.00 0.68 N ATOM 752 CA GLY A 49 -9.087 -9.355 1.949 1.00 0.72 C ATOM 753 C GLY A 49 -9.552 -8.046 1.356 1.00 0.70 C ATOM 754 O GLY A 49 -10.696 -7.914 0.920 1.00 0.77 O ATOM 0 H GLY A 49 -7.054 -9.048 2.349 1.00 0.68 H new ATOM 0 HA2 GLY A 49 -8.819 -10.045 1.149 1.00 0.72 H new ATOM 0 HA3 GLY A 49 -9.903 -9.815 2.506 1.00 0.72 H new ATOM 758 N THR A 50 -8.655 -7.077 1.352 1.00 0.65 N ATOM 759 CA THR A 50 -8.939 -5.765 0.807 1.00 0.69 C ATOM 760 C THR A 50 -8.037 -5.507 -0.405 1.00 0.55 C ATOM 761 O THR A 50 -7.004 -6.162 -0.560 1.00 0.52 O ATOM 762 CB THR A 50 -8.737 -4.680 1.893 1.00 0.83 C ATOM 763 OG1 THR A 50 -9.571 -4.972 3.022 1.00 1.25 O ATOM 764 CG2 THR A 50 -9.078 -3.290 1.382 1.00 1.35 C ATOM 0 H THR A 50 -7.711 -7.178 1.726 1.00 0.65 H new ATOM 0 HA THR A 50 -9.978 -5.724 0.481 1.00 0.69 H new ATOM 0 HB THR A 50 -7.684 -4.692 2.174 1.00 0.83 H new ATOM 0 HG1 THR A 50 -9.077 -5.530 3.658 1.00 1.25 H new ATOM 0 HG21 THR A 50 -8.922 -2.561 2.177 1.00 1.35 H new ATOM 0 HG22 THR A 50 -8.436 -3.046 0.535 1.00 1.35 H new ATOM 0 HG23 THR A 50 -10.121 -3.264 1.066 1.00 1.35 H new ATOM 772 N LYS A 51 -8.418 -4.557 -1.243 1.00 0.53 N ATOM 773 CA LYS A 51 -7.725 -4.306 -2.501 1.00 0.52 C ATOM 774 C LYS A 51 -7.081 -2.921 -2.484 1.00 0.51 C ATOM 775 O LYS A 51 -7.624 -1.991 -1.881 1.00 0.56 O ATOM 776 CB LYS A 51 -8.716 -4.407 -3.663 1.00 0.59 C ATOM 777 CG LYS A 51 -9.421 -5.753 -3.750 1.00 0.67 C ATOM 778 CD LYS A 51 -10.527 -5.735 -4.795 1.00 1.19 C ATOM 779 CE LYS A 51 -11.256 -7.069 -4.885 1.00 1.26 C ATOM 780 NZ LYS A 51 -10.356 -8.177 -5.300 1.00 1.84 N ATOM 0 H LYS A 51 -9.212 -3.940 -1.074 1.00 0.53 H new ATOM 0 HA LYS A 51 -6.942 -5.053 -2.629 1.00 0.52 H new ATOM 0 HB2 LYS A 51 -9.464 -3.621 -3.560 1.00 0.59 H new ATOM 0 HB3 LYS A 51 -8.186 -4.223 -4.598 1.00 0.59 H new ATOM 0 HG2 LYS A 51 -8.697 -6.529 -3.998 1.00 0.67 H new ATOM 0 HG3 LYS A 51 -9.842 -6.008 -2.777 1.00 0.67 H new ATOM 0 HD2 LYS A 51 -11.241 -4.948 -4.552 1.00 1.19 H new ATOM 0 HD3 LYS A 51 -10.101 -5.489 -5.768 1.00 1.19 H new ATOM 0 HE2 LYS A 51 -11.697 -7.305 -3.917 1.00 1.26 H new ATOM 0 HE3 LYS A 51 -12.077 -6.985 -5.597 1.00 1.26 H new ATOM 0 HZ1 LYS A 51 -10.833 -8.763 -6.014 1.00 1.84 H new ATOM 0 HZ2 LYS A 51 -9.483 -7.782 -5.704 1.00 1.84 H new ATOM 0 HZ3 LYS A 51 -10.121 -8.762 -4.473 1.00 1.84 H new ATOM 794 N ILE A 52 -5.915 -2.792 -3.114 1.00 0.47 N ATOM 795 CA ILE A 52 -5.213 -1.511 -3.189 1.00 0.46 C ATOM 796 C ILE A 52 -4.653 -1.261 -4.593 1.00 0.46 C ATOM 797 O ILE A 52 -4.314 -2.199 -5.301 1.00 0.52 O ATOM 798 CB ILE A 52 -4.046 -1.434 -2.176 1.00 0.48 C ATOM 799 CG1 ILE A 52 -3.076 -2.604 -2.384 1.00 0.49 C ATOM 800 CG2 ILE A 52 -4.572 -1.410 -0.747 1.00 0.66 C ATOM 801 CD1 ILE A 52 -1.829 -2.525 -1.525 1.00 0.51 C ATOM 0 H ILE A 52 -5.435 -3.561 -3.581 1.00 0.47 H new ATOM 0 HA ILE A 52 -5.951 -0.746 -2.946 1.00 0.46 H new ATOM 0 HB ILE A 52 -3.502 -0.506 -2.348 1.00 0.48 H new ATOM 0 HG12 ILE A 52 -3.596 -3.537 -2.168 1.00 0.49 H new ATOM 0 HG13 ILE A 52 -2.782 -2.638 -3.433 1.00 0.49 H new ATOM 0 HG21 ILE A 52 -3.734 -1.356 -0.052 1.00 0.66 H new ATOM 0 HG22 ILE A 52 -5.214 -0.540 -0.610 1.00 0.66 H new ATOM 0 HG23 ILE A 52 -5.145 -2.317 -0.555 1.00 0.66 H new ATOM 0 HD11 ILE A 52 -1.192 -3.386 -1.728 1.00 0.51 H new ATOM 0 HD12 ILE A 52 -1.285 -1.609 -1.756 1.00 0.51 H new ATOM 0 HD13 ILE A 52 -2.112 -2.523 -0.472 1.00 0.51 H new ATOM 813 N ILE A 53 -4.546 0.012 -4.971 1.00 0.42 N ATOM 814 CA ILE A 53 -3.970 0.406 -6.263 1.00 0.41 C ATOM 815 C ILE A 53 -3.507 1.862 -6.199 1.00 0.42 C ATOM 816 O ILE A 53 -4.087 2.669 -5.479 1.00 0.44 O ATOM 817 CB ILE A 53 -4.944 0.170 -7.471 1.00 0.40 C ATOM 818 CG1 ILE A 53 -4.451 0.835 -8.771 1.00 0.43 C ATOM 819 CG2 ILE A 53 -6.352 0.632 -7.153 1.00 0.42 C ATOM 820 CD1 ILE A 53 -5.001 2.230 -9.023 1.00 0.98 C ATOM 0 H ILE A 53 -4.853 0.797 -4.397 1.00 0.42 H new ATOM 0 HA ILE A 53 -3.111 -0.239 -6.447 1.00 0.41 H new ATOM 0 HB ILE A 53 -4.958 -0.907 -7.636 1.00 0.40 H new ATOM 0 HG12 ILE A 53 -3.363 0.888 -8.745 1.00 0.43 H new ATOM 0 HG13 ILE A 53 -4.719 0.197 -9.613 1.00 0.43 H new ATOM 0 HG21 ILE A 53 -6.997 0.452 -8.013 1.00 0.42 H new ATOM 0 HG22 ILE A 53 -6.731 0.079 -6.294 1.00 0.42 H new ATOM 0 HG23 ILE A 53 -6.342 1.697 -6.923 1.00 0.42 H new ATOM 0 HD11 ILE A 53 -4.598 2.616 -9.959 1.00 0.98 H new ATOM 0 HD12 ILE A 53 -6.088 2.187 -9.086 1.00 0.98 H new ATOM 0 HD13 ILE A 53 -4.711 2.889 -8.204 1.00 0.98 H new ATOM 832 N MET A 54 -2.470 2.196 -6.954 1.00 0.44 N ATOM 833 CA MET A 54 -1.890 3.537 -6.920 1.00 0.47 C ATOM 834 C MET A 54 -2.140 4.247 -8.240 1.00 0.48 C ATOM 835 O MET A 54 -1.955 3.664 -9.307 1.00 0.54 O ATOM 836 CB MET A 54 -0.384 3.466 -6.648 1.00 0.52 C ATOM 837 CG MET A 54 0.316 4.816 -6.727 1.00 0.60 C ATOM 838 SD MET A 54 2.095 4.696 -6.461 1.00 1.08 S ATOM 839 CE MET A 54 2.587 6.399 -6.722 1.00 1.50 C ATOM 0 H MET A 54 -2.009 1.556 -7.601 1.00 0.44 H new ATOM 0 HA MET A 54 -2.365 4.097 -6.115 1.00 0.47 H new ATOM 0 HB2 MET A 54 -0.222 3.040 -5.658 1.00 0.52 H new ATOM 0 HB3 MET A 54 0.074 2.786 -7.366 1.00 0.52 H new ATOM 0 HG2 MET A 54 0.128 5.261 -7.704 1.00 0.60 H new ATOM 0 HG3 MET A 54 -0.114 5.487 -5.983 1.00 0.60 H new ATOM 0 HE1 MET A 54 3.603 6.544 -6.356 1.00 1.50 H new ATOM 0 HE2 MET A 54 2.548 6.630 -7.787 1.00 1.50 H new ATOM 0 HE3 MET A 54 1.909 7.060 -6.183 1.00 1.50 H new ATOM 849 N LYS A 55 -2.578 5.492 -8.168 1.00 0.52 N ATOM 850 CA LYS A 55 -2.825 6.274 -9.364 1.00 0.58 C ATOM 851 C LYS A 55 -2.414 7.727 -9.149 1.00 0.66 C ATOM 852 O LYS A 55 -2.819 8.349 -8.169 1.00 0.70 O ATOM 853 CB LYS A 55 -4.305 6.202 -9.758 1.00 0.72 C ATOM 854 CG LYS A 55 -4.598 6.785 -11.131 1.00 0.95 C ATOM 855 CD LYS A 55 -4.000 5.926 -12.237 1.00 0.94 C ATOM 856 CE LYS A 55 -4.067 6.619 -13.590 1.00 1.11 C ATOM 857 NZ LYS A 55 -3.224 7.846 -13.626 1.00 1.69 N ATOM 0 H LYS A 55 -2.769 5.982 -7.294 1.00 0.52 H new ATOM 0 HA LYS A 55 -2.225 5.856 -10.173 1.00 0.58 H new ATOM 0 HB2 LYS A 55 -4.627 5.161 -9.738 1.00 0.72 H new ATOM 0 HB3 LYS A 55 -4.897 6.733 -9.013 1.00 0.72 H new ATOM 0 HG2 LYS A 55 -5.676 6.864 -11.272 1.00 0.95 H new ATOM 0 HG3 LYS A 55 -4.193 7.795 -11.193 1.00 0.95 H new ATOM 0 HD2 LYS A 55 -2.962 5.696 -11.997 1.00 0.94 H new ATOM 0 HD3 LYS A 55 -4.533 4.977 -12.288 1.00 0.94 H new ATOM 0 HE2 LYS A 55 -3.739 5.930 -14.368 1.00 1.11 H new ATOM 0 HE3 LYS A 55 -5.101 6.882 -13.813 1.00 1.11 H new ATOM 0 HZ1 LYS A 55 -3.034 8.107 -14.614 1.00 1.69 H new ATOM 0 HZ2 LYS A 55 -3.724 8.625 -13.152 1.00 1.69 H new ATOM 0 HZ3 LYS A 55 -2.325 7.664 -13.137 1.00 1.69 H new ATOM 871 N GLY A 56 -1.593 8.247 -10.057 1.00 0.77 N ATOM 872 CA GLY A 56 -1.217 9.652 -10.030 1.00 0.93 C ATOM 873 C GLY A 56 -0.244 10.042 -8.928 1.00 0.94 C ATOM 874 O GLY A 56 0.568 10.948 -9.132 1.00 1.21 O ATOM 0 H GLY A 56 -1.176 7.714 -10.820 1.00 0.77 H new ATOM 0 HA2 GLY A 56 -0.774 9.911 -10.992 1.00 0.93 H new ATOM 0 HA3 GLY A 56 -2.121 10.251 -9.923 1.00 0.93 H new ATOM 878 N ASN A 57 -0.275 9.324 -7.799 1.00 0.99 N ATOM 879 CA ASN A 57 0.376 9.747 -6.545 1.00 1.05 C ATOM 880 C ASN A 57 -0.402 9.180 -5.365 1.00 0.97 C ATOM 881 O ASN A 57 0.137 8.988 -4.281 1.00 1.15 O ATOM 882 CB ASN A 57 0.422 11.277 -6.399 1.00 1.30 C ATOM 883 CG ASN A 57 1.280 11.733 -5.231 1.00 1.96 C ATOM 884 OD1 ASN A 57 2.491 11.893 -5.368 1.00 2.10 O ATOM 885 ND2 ASN A 57 0.663 11.963 -4.080 1.00 2.90 N ATOM 0 H ASN A 57 -0.755 8.427 -7.725 1.00 0.99 H new ATOM 0 HA ASN A 57 1.400 9.374 -6.567 1.00 1.05 H new ATOM 0 HB2 ASN A 57 0.809 11.713 -7.320 1.00 1.30 H new ATOM 0 HB3 ASN A 57 -0.592 11.655 -6.268 1.00 1.30 H new ATOM 0 HD21 ASN A 57 1.195 12.284 -3.271 1.00 2.90 H new ATOM 0 HD22 ASN A 57 -0.344 11.819 -4.003 1.00 2.90 H new ATOM 892 N GLU A 58 -1.674 8.902 -5.607 1.00 0.86 N ATOM 893 CA GLU A 58 -2.603 8.523 -4.551 1.00 0.84 C ATOM 894 C GLU A 58 -2.776 7.010 -4.465 1.00 0.69 C ATOM 895 O GLU A 58 -2.745 6.313 -5.483 1.00 0.75 O ATOM 896 CB GLU A 58 -3.952 9.177 -4.820 1.00 0.88 C ATOM 897 CG GLU A 58 -3.888 10.698 -4.880 1.00 1.05 C ATOM 898 CD GLU A 58 -5.182 11.323 -5.357 1.00 1.30 C ATOM 899 OE1 GLU A 58 -6.126 11.432 -4.547 1.00 1.66 O ATOM 900 OE2 GLU A 58 -5.267 11.701 -6.544 1.00 1.63 O ATOM 0 H GLU A 58 -2.091 8.932 -6.537 1.00 0.86 H new ATOM 0 HA GLU A 58 -2.196 8.864 -3.599 1.00 0.84 H new ATOM 0 HB2 GLU A 58 -4.348 8.800 -5.763 1.00 0.88 H new ATOM 0 HB3 GLU A 58 -4.653 8.881 -4.039 1.00 0.88 H new ATOM 0 HG2 GLU A 58 -3.646 11.086 -3.891 1.00 1.05 H new ATOM 0 HG3 GLU A 58 -3.079 10.997 -5.546 1.00 1.05 H new ATOM 907 N ILE A 59 -2.944 6.510 -3.246 1.00 0.64 N ATOM 908 CA ILE A 59 -3.203 5.098 -3.027 1.00 0.56 C ATOM 909 C ILE A 59 -4.682 4.841 -2.708 1.00 0.55 C ATOM 910 O ILE A 59 -5.273 5.448 -1.810 1.00 0.63 O ATOM 911 CB ILE A 59 -2.274 4.523 -1.914 1.00 0.62 C ATOM 912 CG1 ILE A 59 -1.263 3.541 -2.515 1.00 0.79 C ATOM 913 CG2 ILE A 59 -3.056 3.850 -0.788 1.00 0.58 C ATOM 914 CD1 ILE A 59 -1.883 2.281 -3.078 1.00 0.92 C ATOM 0 H ILE A 59 -2.905 7.067 -2.393 1.00 0.64 H new ATOM 0 HA ILE A 59 -2.975 4.573 -3.955 1.00 0.56 H new ATOM 0 HB ILE A 59 -1.743 5.369 -1.477 1.00 0.62 H new ATOM 0 HG12 ILE A 59 -0.710 4.046 -3.307 1.00 0.79 H new ATOM 0 HG13 ILE A 59 -0.540 3.265 -1.747 1.00 0.79 H new ATOM 0 HG21 ILE A 59 -2.361 3.468 -0.040 1.00 0.58 H new ATOM 0 HG22 ILE A 59 -3.724 4.576 -0.325 1.00 0.58 H new ATOM 0 HG23 ILE A 59 -3.642 3.025 -1.194 1.00 0.58 H new ATOM 0 HD11 ILE A 59 -1.100 1.640 -3.484 1.00 0.92 H new ATOM 0 HD12 ILE A 59 -2.412 1.751 -2.286 1.00 0.92 H new ATOM 0 HD13 ILE A 59 -2.584 2.543 -3.870 1.00 0.92 H new ATOM 926 N PHE A 60 -5.273 3.973 -3.504 1.00 0.48 N ATOM 927 CA PHE A 60 -6.598 3.433 -3.258 1.00 0.48 C ATOM 928 C PHE A 60 -6.473 2.238 -2.337 1.00 0.48 C ATOM 929 O PHE A 60 -5.641 1.358 -2.550 1.00 0.45 O ATOM 930 CB PHE A 60 -7.247 3.078 -4.624 1.00 0.50 C ATOM 931 CG PHE A 60 -8.146 1.848 -4.697 1.00 0.48 C ATOM 932 CD1 PHE A 60 -7.667 0.598 -4.329 1.00 0.44 C ATOM 933 CD2 PHE A 60 -9.475 1.950 -5.075 1.00 0.69 C ATOM 934 CE1 PHE A 60 -8.498 -0.512 -4.345 1.00 0.47 C ATOM 935 CE2 PHE A 60 -10.301 0.852 -5.099 1.00 0.71 C ATOM 936 CZ PHE A 60 -9.754 -0.415 -4.927 1.00 0.54 C ATOM 0 H PHE A 60 -4.840 3.616 -4.355 1.00 0.48 H new ATOM 0 HA PHE A 60 -7.246 4.157 -2.764 1.00 0.48 H new ATOM 0 HB2 PHE A 60 -7.833 3.938 -4.948 1.00 0.50 H new ATOM 0 HB3 PHE A 60 -6.444 2.947 -5.350 1.00 0.50 H new ATOM 0 HD1 PHE A 60 -6.636 0.489 -4.027 1.00 0.44 H new ATOM 0 HD2 PHE A 60 -9.871 2.914 -5.357 1.00 0.69 H new ATOM 0 HE1 PHE A 60 -8.171 -1.444 -3.908 1.00 0.47 H new ATOM 0 HE2 PHE A 60 -11.364 0.972 -5.250 1.00 0.71 H new ATOM 0 HZ PHE A 60 -10.292 -1.299 -5.238 1.00 0.54 H new ATOM 946 N ARG A 61 -7.245 2.260 -1.278 1.00 0.60 N ATOM 947 CA ARG A 61 -7.512 1.070 -0.514 1.00 0.70 C ATOM 948 C ARG A 61 -9.010 0.940 -0.452 1.00 0.69 C ATOM 949 O ARG A 61 -9.680 1.902 -0.099 1.00 0.88 O ATOM 950 CB ARG A 61 -6.924 1.114 0.898 1.00 1.03 C ATOM 951 CG ARG A 61 -7.052 -0.222 1.625 1.00 1.21 C ATOM 952 CD ARG A 61 -6.795 -0.101 3.119 1.00 1.51 C ATOM 953 NE ARG A 61 -6.744 -1.412 3.769 1.00 2.25 N ATOM 954 CZ ARG A 61 -7.739 -1.930 4.488 1.00 2.70 C ATOM 955 NH1 ARG A 61 -8.863 -1.250 4.668 1.00 2.72 N ATOM 956 NH2 ARG A 61 -7.598 -3.127 5.034 1.00 3.56 N ATOM 0 H ARG A 61 -7.703 3.100 -0.924 1.00 0.60 H new ATOM 0 HA ARG A 61 -7.039 0.214 -0.996 1.00 0.70 H new ATOM 0 HB2 ARG A 61 -5.872 1.394 0.842 1.00 1.03 H new ATOM 0 HB3 ARG A 61 -7.430 1.888 1.475 1.00 1.03 H new ATOM 0 HG2 ARG A 61 -8.052 -0.625 1.463 1.00 1.21 H new ATOM 0 HG3 ARG A 61 -6.348 -0.934 1.195 1.00 1.21 H new ATOM 0 HD2 ARG A 61 -5.854 0.424 3.285 1.00 1.51 H new ATOM 0 HD3 ARG A 61 -7.581 0.501 3.576 1.00 1.51 H new ATOM 0 HE ARG A 61 -5.893 -1.964 3.665 1.00 2.25 H new ATOM 0 HH11 ARG A 61 -8.970 -0.324 4.255 1.00 2.72 H new ATOM 0 HH12 ARG A 61 -9.620 -1.653 5.220 1.00 2.72 H new ATOM 0 HH21 ARG A 61 -6.731 -3.648 4.903 1.00 3.56 H new ATOM 0 HH22 ARG A 61 -8.356 -3.529 5.585 1.00 3.56 H new ATOM 970 N LEU A 62 -9.500 -0.229 -0.852 1.00 0.78 N ATOM 971 CA LEU A 62 -10.945 -0.559 -0.932 1.00 1.07 C ATOM 972 C LEU A 62 -11.735 0.388 -1.851 1.00 1.19 C ATOM 973 O LEU A 62 -12.845 0.070 -2.278 1.00 1.40 O ATOM 974 CB LEU A 62 -11.588 -0.567 0.469 1.00 1.26 C ATOM 975 CG LEU A 62 -11.927 0.801 1.090 1.00 1.08 C ATOM 976 CD1 LEU A 62 -13.394 0.871 1.479 1.00 1.36 C ATOM 977 CD2 LEU A 62 -11.041 1.025 2.298 1.00 1.32 C ATOM 0 H LEU A 62 -8.900 -1.002 -1.140 1.00 0.78 H new ATOM 0 HA LEU A 62 -10.996 -1.556 -1.369 1.00 1.07 H new ATOM 0 HB2 LEU A 62 -12.506 -1.152 0.417 1.00 1.26 H new ATOM 0 HB3 LEU A 62 -10.914 -1.090 1.148 1.00 1.26 H new ATOM 0 HG LEU A 62 -11.746 1.585 0.355 1.00 1.08 H new ATOM 0 HD11 LEU A 62 -13.609 1.847 1.915 1.00 1.36 H new ATOM 0 HD12 LEU A 62 -14.013 0.725 0.593 1.00 1.36 H new ATOM 0 HD13 LEU A 62 -13.615 0.091 2.208 1.00 1.36 H new ATOM 0 HD21 LEU A 62 -11.273 1.991 2.745 1.00 1.32 H new ATOM 0 HD22 LEU A 62 -11.216 0.235 3.029 1.00 1.32 H new ATOM 0 HD23 LEU A 62 -9.995 1.009 1.990 1.00 1.32 H new