USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 490 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 MET CE :methyl 176:sc= 0 (180deg=-0.0235) USER MOD Set 1.2: A 57 ASN : amide:sc= -0.0968 X(o=-0.097,f=-0.35) USER MOD Set 2.1: A 46 THR OG1 : rot 160:sc= -1.63! USER MOD Set 2.2: A 50 THR OG1 : rot 180:sc= -0.689 USER MOD Set 3.1: A 28 MET CE :methyl 176:sc= -6.58! (180deg=-6.82!) USER MOD Set 3.2: A 44 MET CE :methyl -118:sc= -0.745 (180deg=-2.34!) USER MOD Set 4.1: A 16 SER OG : rot 116:sc= 1.32 USER MOD Set 4.2: A 36 MET CE :methyl -146:sc= -2.81! (180deg=-6.34!) USER MOD Single : A 3 MET CE :methyl 142:sc= -3! (180deg=-5.95!) USER MOD Single : A 4 SER OG : rot -28:sc= 0.155 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0.0065) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.973 K(o=-0.97,f=-0.0062) USER MOD Single : A 17 LYS NZ :NH3+ 158:sc= 0.742 (180deg=-0.424!) USER MOD Single : A 19 HIS : no HD1:sc= 0.504 K(o=0.5,f=-4.6!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 167:sc= 1.94 (180deg=1.65) USER MOD Single : A 30 ASN : amide:sc= -0.581 K(o=-0.58,f=-7.1!) USER MOD Single : A 31 LYS NZ :NH3+ -150:sc= -0.2 (180deg=-1.07) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0934 X(o=-0.093,f=0) USER MOD Single : A 38 MET CE :methyl -161:sc= -0.755 (180deg=-2.25!) USER MOD Single : A 42 LYS NZ :NH3+ -173:sc= 0.412 (180deg=0.399) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl 170:sc= -5.5! (180deg=-6.32!) USER MOD Single : A 55 LYS NZ :NH3+ 171:sc=-0.00294 (180deg=-0.0747) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 7.792 -1.637 7.852 1.00 1.46 N ATOM 20 CA ASP A 2 7.425 -2.193 9.138 1.00 1.49 C ATOM 21 C ASP A 2 5.912 -2.265 9.275 1.00 1.38 C ATOM 22 O ASP A 2 5.204 -1.302 8.983 1.00 2.02 O ATOM 23 CB ASP A 2 8.013 -1.347 10.262 1.00 1.67 C ATOM 24 CG ASP A 2 9.525 -1.416 10.321 1.00 2.47 C ATOM 25 OD1 ASP A 2 10.194 -0.752 9.496 1.00 2.86 O ATOM 26 OD2 ASP A 2 10.055 -2.125 11.196 1.00 3.19 O ATOM 0 HA ASP A 2 7.828 -3.203 9.207 1.00 1.49 H new ATOM 0 HB2 ASP A 2 7.706 -0.310 10.128 1.00 1.67 H new ATOM 0 HB3 ASP A 2 7.601 -1.680 11.215 1.00 1.67 H new ATOM 31 N MET A 3 5.424 -3.407 9.729 1.00 1.15 N ATOM 32 CA MET A 3 3.990 -3.626 9.886 1.00 1.05 C ATOM 33 C MET A 3 3.520 -3.147 11.255 1.00 1.07 C ATOM 34 O MET A 3 2.466 -3.550 11.742 1.00 1.14 O ATOM 35 CB MET A 3 3.656 -5.109 9.698 1.00 1.24 C ATOM 36 CG MET A 3 3.924 -5.643 8.293 1.00 1.36 C ATOM 37 SD MET A 3 2.754 -5.040 7.052 1.00 1.67 S ATOM 38 CE MET A 3 3.290 -3.347 6.819 1.00 2.13 C ATOM 0 H MET A 3 6.002 -4.204 9.998 1.00 1.15 H new ATOM 0 HA MET A 3 3.468 -3.050 9.122 1.00 1.05 H new ATOM 0 HB2 MET A 3 4.236 -5.693 10.412 1.00 1.24 H new ATOM 0 HB3 MET A 3 2.604 -5.265 9.938 1.00 1.24 H new ATOM 0 HG2 MET A 3 4.934 -5.363 7.994 1.00 1.36 H new ATOM 0 HG3 MET A 3 3.888 -6.732 8.315 1.00 1.36 H new ATOM 0 HE1 MET A 3 3.203 -3.079 5.766 1.00 2.13 H new ATOM 0 HE2 MET A 3 2.665 -2.682 7.416 1.00 2.13 H new ATOM 0 HE3 MET A 3 4.329 -3.248 7.133 1.00 2.13 H new ATOM 48 N SER A 4 4.306 -2.276 11.865 1.00 1.15 N ATOM 49 CA SER A 4 3.958 -1.697 13.150 1.00 1.28 C ATOM 50 C SER A 4 3.126 -0.437 12.941 1.00 1.07 C ATOM 51 O SER A 4 2.588 0.134 13.889 1.00 1.18 O ATOM 52 CB SER A 4 5.234 -1.367 13.930 1.00 1.60 C ATOM 53 OG SER A 4 4.947 -0.930 15.251 1.00 2.47 O ATOM 0 H SER A 4 5.196 -1.953 11.487 1.00 1.15 H new ATOM 0 HA SER A 4 3.370 -2.415 13.722 1.00 1.28 H new ATOM 0 HB2 SER A 4 5.874 -2.249 13.970 1.00 1.60 H new ATOM 0 HB3 SER A 4 5.791 -0.592 13.404 1.00 1.60 H new ATOM 0 HG SER A 4 4.061 -0.512 15.272 1.00 2.47 H new ATOM 59 N ASN A 5 3.025 -0.010 11.691 1.00 0.92 N ATOM 60 CA ASN A 5 2.317 1.224 11.368 1.00 0.84 C ATOM 61 C ASN A 5 0.986 0.933 10.687 1.00 0.63 C ATOM 62 O ASN A 5 0.152 1.823 10.521 1.00 0.61 O ATOM 63 CB ASN A 5 3.174 2.107 10.456 1.00 1.04 C ATOM 64 CG ASN A 5 4.574 2.332 10.997 1.00 1.37 C ATOM 65 OD1 ASN A 5 5.499 1.577 10.692 1.00 1.95 O ATOM 66 ND2 ASN A 5 4.741 3.367 11.802 1.00 1.83 N ATOM 0 H ASN A 5 3.421 -0.495 10.886 1.00 0.92 H new ATOM 0 HA ASN A 5 2.122 1.748 12.303 1.00 0.84 H new ATOM 0 HB2 ASN A 5 3.241 1.646 9.471 1.00 1.04 H new ATOM 0 HB3 ASN A 5 2.682 3.071 10.325 1.00 1.04 H new ATOM 0 HD21 ASN A 5 5.661 3.564 12.195 1.00 1.83 H new ATOM 0 HD22 ASN A 5 3.949 3.968 12.030 1.00 1.83 H new ATOM 73 N VAL A 6 0.783 -0.318 10.307 1.00 0.58 N ATOM 74 CA VAL A 6 -0.380 -0.694 9.517 1.00 0.45 C ATOM 75 C VAL A 6 -1.548 -1.122 10.406 1.00 0.46 C ATOM 76 O VAL A 6 -1.353 -1.721 11.468 1.00 0.57 O ATOM 77 CB VAL A 6 -0.029 -1.827 8.520 1.00 0.47 C ATOM 78 CG1 VAL A 6 0.417 -3.081 9.254 1.00 1.05 C ATOM 79 CG2 VAL A 6 -1.200 -2.132 7.600 1.00 1.12 C ATOM 0 H VAL A 6 1.408 -1.091 10.533 1.00 0.58 H new ATOM 0 HA VAL A 6 -0.686 0.188 8.954 1.00 0.45 H new ATOM 0 HB VAL A 6 0.801 -1.479 7.905 1.00 0.47 H new ATOM 0 HG11 VAL A 6 0.657 -3.860 8.530 1.00 1.05 H new ATOM 0 HG12 VAL A 6 1.300 -2.857 9.853 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -0.386 -3.426 9.906 1.00 1.05 H new ATOM 0 HG21 VAL A 6 -0.924 -2.931 6.912 1.00 1.12 H new ATOM 0 HG22 VAL A 6 -2.058 -2.446 8.195 1.00 1.12 H new ATOM 0 HG23 VAL A 6 -1.459 -1.238 7.033 1.00 1.12 H new ATOM 89 N VAL A 7 -2.759 -0.785 9.982 1.00 0.41 N ATOM 90 CA VAL A 7 -3.964 -1.226 10.670 1.00 0.48 C ATOM 91 C VAL A 7 -4.774 -2.163 9.790 1.00 0.44 C ATOM 92 O VAL A 7 -5.243 -3.209 10.237 1.00 0.58 O ATOM 93 CB VAL A 7 -4.864 -0.049 11.106 1.00 0.58 C ATOM 94 CG1 VAL A 7 -4.286 0.632 12.326 1.00 1.33 C ATOM 95 CG2 VAL A 7 -5.049 0.957 9.978 1.00 1.12 C ATOM 0 H VAL A 7 -2.933 -0.205 9.161 1.00 0.41 H new ATOM 0 HA VAL A 7 -3.628 -1.748 11.566 1.00 0.48 H new ATOM 0 HB VAL A 7 -5.844 -0.454 11.357 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -4.932 1.459 12.621 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.218 -0.085 13.144 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -3.292 1.013 12.093 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -5.687 1.772 10.319 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -4.078 1.355 9.683 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -5.514 0.465 9.124 1.00 1.12 H new ATOM 105 N LYS A 8 -4.916 -1.797 8.528 1.00 0.35 N ATOM 106 CA LYS A 8 -5.737 -2.560 7.614 1.00 0.40 C ATOM 107 C LYS A 8 -4.937 -3.009 6.414 1.00 0.32 C ATOM 108 O LYS A 8 -4.305 -2.212 5.735 1.00 0.39 O ATOM 109 CB LYS A 8 -6.938 -1.736 7.158 1.00 0.57 C ATOM 110 CG LYS A 8 -7.903 -2.517 6.287 1.00 0.84 C ATOM 111 CD LYS A 8 -8.648 -3.556 7.095 1.00 0.84 C ATOM 112 CE LYS A 8 -9.838 -2.948 7.810 1.00 1.38 C ATOM 113 NZ LYS A 8 -10.593 -3.960 8.593 1.00 1.76 N ATOM 0 H LYS A 8 -4.472 -0.976 8.116 1.00 0.35 H new ATOM 0 HA LYS A 8 -6.093 -3.444 8.143 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -7.469 -1.364 8.034 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -6.584 -0.865 6.606 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -8.614 -1.833 5.824 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.356 -3.003 5.479 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -8.986 -4.357 6.438 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -7.974 -4.005 7.824 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -9.495 -2.156 8.476 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -10.502 -2.485 7.080 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -11.398 -3.503 9.066 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -10.943 -4.703 7.955 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -9.967 -4.384 9.307 1.00 1.76 H new ATOM 127 N THR A 9 -4.972 -4.292 6.163 1.00 0.33 N ATOM 128 CA THR A 9 -4.311 -4.848 5.007 1.00 0.29 C ATOM 129 C THR A 9 -5.324 -5.591 4.154 1.00 0.32 C ATOM 130 O THR A 9 -5.833 -6.643 4.549 1.00 0.47 O ATOM 131 CB THR A 9 -3.164 -5.795 5.412 1.00 0.33 C ATOM 132 OG1 THR A 9 -2.200 -5.091 6.210 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.482 -6.379 4.179 1.00 0.36 C ATOM 0 H THR A 9 -5.454 -4.976 6.746 1.00 0.33 H new ATOM 0 HA THR A 9 -3.876 -4.029 4.434 1.00 0.29 H new ATOM 0 HB THR A 9 -3.588 -6.612 5.996 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.477 -5.702 6.463 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.676 -7.044 4.490 1.00 0.36 H new ATOM 0 HG22 THR A 9 -3.209 -6.940 3.592 1.00 0.36 H new ATOM 0 HG23 THR A 9 -2.072 -5.571 3.573 1.00 0.36 H new ATOM 141 N TYR A 10 -5.629 -5.037 2.993 1.00 0.26 N ATOM 142 CA TYR A 10 -6.562 -5.681 2.089 1.00 0.28 C ATOM 143 C TYR A 10 -5.795 -6.662 1.228 1.00 0.26 C ATOM 144 O TYR A 10 -4.845 -6.282 0.539 1.00 0.31 O ATOM 145 CB TYR A 10 -7.275 -4.673 1.178 1.00 0.32 C ATOM 146 CG TYR A 10 -7.919 -3.497 1.881 1.00 0.31 C ATOM 147 CD1 TYR A 10 -9.146 -3.619 2.521 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.304 -2.256 1.872 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.736 -2.532 3.137 1.00 0.42 C ATOM 150 CE2 TYR A 10 -7.887 -1.165 2.477 1.00 0.35 C ATOM 151 CZ TYR A 10 -9.103 -1.304 3.113 1.00 0.34 C ATOM 152 OH TYR A 10 -9.692 -0.214 3.717 1.00 0.35 O ATOM 0 H TYR A 10 -5.248 -4.152 2.658 1.00 0.26 H new ATOM 0 HA TYR A 10 -7.322 -6.184 2.687 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.554 -4.291 0.455 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -8.043 -5.201 0.613 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -9.645 -4.576 2.537 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.349 -2.142 1.381 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -10.688 -2.642 3.635 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.394 -0.204 2.454 1.00 0.35 H new ATOM 0 HH TYR A 10 -9.115 0.571 3.609 1.00 0.35 H new ATOM 162 N ASP A 11 -6.174 -7.919 1.295 1.00 0.29 N ATOM 163 CA ASP A 11 -5.530 -8.936 0.492 1.00 0.31 C ATOM 164 C ASP A 11 -6.022 -8.848 -0.939 1.00 0.29 C ATOM 165 O ASP A 11 -7.211 -9.022 -1.208 1.00 0.33 O ATOM 166 CB ASP A 11 -5.797 -10.325 1.057 1.00 0.41 C ATOM 167 CG ASP A 11 -4.552 -10.969 1.619 1.00 1.11 C ATOM 168 OD1 ASP A 11 -4.144 -10.611 2.744 1.00 1.75 O ATOM 169 OD2 ASP A 11 -3.970 -11.834 0.933 1.00 1.55 O ATOM 0 H ASP A 11 -6.924 -8.262 1.896 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.454 -8.764 0.513 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -6.552 -10.256 1.840 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -6.208 -10.960 0.272 1.00 0.41 H new ATOM 174 N LEU A 12 -5.113 -8.562 -1.849 1.00 0.27 N ATOM 175 CA LEU A 12 -5.468 -8.374 -3.238 1.00 0.28 C ATOM 176 C LEU A 12 -5.477 -9.696 -3.986 1.00 0.31 C ATOM 177 O LEU A 12 -4.545 -10.495 -3.879 1.00 0.35 O ATOM 178 CB LEU A 12 -4.505 -7.393 -3.908 1.00 0.30 C ATOM 179 CG LEU A 12 -4.758 -5.913 -3.613 1.00 0.38 C ATOM 180 CD1 LEU A 12 -6.245 -5.631 -3.486 1.00 0.84 C ATOM 181 CD2 LEU A 12 -4.025 -5.477 -2.362 1.00 0.67 C ATOM 0 H LEU A 12 -4.119 -8.455 -1.649 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.475 -7.958 -3.273 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.490 -7.639 -3.597 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.553 -7.544 -4.986 1.00 0.30 H new ATOM 0 HG LEU A 12 -4.372 -5.335 -4.453 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -6.398 -4.572 -3.276 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.746 -5.892 -4.418 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.660 -6.226 -2.672 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -4.221 -4.421 -2.175 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.371 -6.067 -1.513 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -2.954 -5.629 -2.496 1.00 0.67 H new ATOM 193 N GLN A 13 -6.539 -9.914 -4.748 1.00 0.39 N ATOM 194 CA GLN A 13 -6.688 -11.128 -5.537 1.00 0.48 C ATOM 195 C GLN A 13 -5.777 -11.086 -6.757 1.00 0.51 C ATOM 196 O GLN A 13 -5.570 -12.092 -7.434 1.00 0.61 O ATOM 197 CB GLN A 13 -8.136 -11.295 -5.980 1.00 0.66 C ATOM 198 CG GLN A 13 -9.097 -11.599 -4.840 1.00 0.90 C ATOM 199 CD GLN A 13 -10.532 -11.763 -5.308 1.00 0.94 C ATOM 200 OE1 GLN A 13 -11.305 -12.519 -4.720 1.00 1.77 O ATOM 201 NE2 GLN A 13 -10.898 -11.056 -6.363 1.00 1.12 N ATOM 0 H GLN A 13 -7.316 -9.260 -4.837 1.00 0.39 H new ATOM 0 HA GLN A 13 -6.405 -11.978 -4.916 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -8.460 -10.383 -6.482 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -8.191 -12.100 -6.713 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -8.778 -12.511 -4.335 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -9.049 -10.795 -4.106 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -10.227 -10.440 -6.822 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -11.852 -11.126 -6.718 1.00 1.12 H new ATOM 210 N ASP A 14 -5.248 -9.906 -7.031 1.00 0.54 N ATOM 211 CA ASP A 14 -4.307 -9.711 -8.126 1.00 0.71 C ATOM 212 C ASP A 14 -2.895 -10.112 -7.707 1.00 0.68 C ATOM 213 O ASP A 14 -1.941 -9.948 -8.470 1.00 0.90 O ATOM 214 CB ASP A 14 -4.327 -8.254 -8.603 1.00 0.87 C ATOM 215 CG ASP A 14 -4.093 -7.265 -7.480 1.00 1.26 C ATOM 216 OD1 ASP A 14 -2.918 -7.023 -7.133 1.00 1.58 O ATOM 217 OD2 ASP A 14 -5.089 -6.740 -6.937 1.00 1.84 O ATOM 0 H ASP A 14 -5.456 -9.058 -6.504 1.00 0.54 H new ATOM 0 HA ASP A 14 -4.615 -10.351 -8.953 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -3.562 -8.116 -9.367 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -5.288 -8.043 -9.072 1.00 0.87 H new ATOM 222 N GLY A 15 -2.770 -10.634 -6.493 1.00 0.51 N ATOM 223 CA GLY A 15 -1.502 -11.168 -6.037 1.00 0.60 C ATOM 224 C GLY A 15 -0.723 -10.195 -5.181 1.00 0.50 C ATOM 225 O GLY A 15 0.415 -10.464 -4.792 1.00 0.68 O ATOM 0 H GLY A 15 -3.528 -10.697 -5.814 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -1.682 -12.080 -5.468 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -0.899 -11.446 -6.902 1.00 0.60 H new ATOM 229 N SER A 16 -1.327 -9.064 -4.885 1.00 0.37 N ATOM 230 CA SER A 16 -0.673 -8.051 -4.092 1.00 0.31 C ATOM 231 C SER A 16 -1.266 -7.985 -2.689 1.00 0.23 C ATOM 232 O SER A 16 -2.190 -8.727 -2.347 1.00 0.26 O ATOM 233 CB SER A 16 -0.818 -6.701 -4.785 1.00 0.41 C ATOM 234 OG SER A 16 -0.492 -6.807 -6.160 1.00 0.91 O ATOM 0 H SER A 16 -2.272 -8.825 -5.184 1.00 0.37 H new ATOM 0 HA SER A 16 0.382 -8.307 -3.998 1.00 0.31 H new ATOM 0 HB2 SER A 16 -1.840 -6.338 -4.675 1.00 0.41 H new ATOM 0 HB3 SER A 16 -0.167 -5.969 -4.307 1.00 0.41 H new ATOM 0 HG SER A 16 -1.286 -6.612 -6.700 1.00 0.91 H new ATOM 240 N LYS A 17 -0.707 -7.111 -1.876 1.00 0.21 N ATOM 241 CA LYS A 17 -1.257 -6.800 -0.570 1.00 0.22 C ATOM 242 C LYS A 17 -1.076 -5.317 -0.307 1.00 0.28 C ATOM 243 O LYS A 17 0.029 -4.791 -0.417 1.00 0.52 O ATOM 244 CB LYS A 17 -0.548 -7.584 0.532 1.00 0.28 C ATOM 245 CG LYS A 17 -1.015 -9.022 0.718 1.00 0.66 C ATOM 246 CD LYS A 17 -0.139 -9.741 1.739 1.00 0.84 C ATOM 247 CE LYS A 17 -0.486 -11.218 1.866 1.00 1.06 C ATOM 248 NZ LYS A 17 -1.640 -11.454 2.772 1.00 1.30 N ATOM 0 H LYS A 17 0.143 -6.595 -2.102 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.312 -7.074 -0.564 1.00 0.22 H new ATOM 0 HB2 LYS A 17 0.521 -7.592 0.318 1.00 0.28 H new ATOM 0 HB3 LYS A 17 -0.680 -7.053 1.474 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -2.053 -9.033 1.049 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -0.979 -9.548 -0.236 1.00 0.66 H new ATOM 0 HD2 LYS A 17 0.907 -9.640 1.451 1.00 0.84 H new ATOM 0 HD3 LYS A 17 -0.250 -9.260 2.711 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -0.714 -11.621 0.879 1.00 1.06 H new ATOM 0 HE3 LYS A 17 0.382 -11.761 2.239 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -2.072 -12.374 2.552 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -1.312 -11.453 3.759 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -2.345 -10.701 2.640 1.00 1.30 H new ATOM 262 N VAL A 18 -2.140 -4.640 0.048 1.00 0.20 N ATOM 263 CA VAL A 18 -2.040 -3.231 0.334 1.00 0.23 C ATOM 264 C VAL A 18 -2.078 -3.029 1.837 1.00 0.21 C ATOM 265 O VAL A 18 -3.038 -3.412 2.507 1.00 0.25 O ATOM 266 CB VAL A 18 -3.155 -2.414 -0.363 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.537 -2.849 0.077 1.00 0.31 C ATOM 268 CG2 VAL A 18 -2.952 -0.926 -0.132 1.00 0.34 C ATOM 0 H VAL A 18 -3.075 -5.036 0.145 1.00 0.20 H new ATOM 0 HA VAL A 18 -1.094 -2.863 -0.063 1.00 0.23 H new ATOM 0 HB VAL A 18 -3.084 -2.611 -1.433 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.288 -2.249 -0.437 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.683 -3.901 -0.168 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.637 -2.710 1.154 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -3.746 -0.369 -0.630 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -2.978 -0.717 0.937 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -1.987 -0.623 -0.538 1.00 0.34 H new ATOM 278 N HIS A 19 -1.014 -2.472 2.379 1.00 0.22 N ATOM 279 CA HIS A 19 -0.940 -2.285 3.812 1.00 0.22 C ATOM 280 C HIS A 19 -1.314 -0.851 4.127 1.00 0.23 C ATOM 281 O HIS A 19 -0.500 0.056 3.991 1.00 0.31 O ATOM 282 CB HIS A 19 0.468 -2.590 4.351 1.00 0.29 C ATOM 283 CG HIS A 19 1.195 -3.697 3.639 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.791 -5.018 3.653 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.309 -3.655 2.876 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.627 -5.741 2.920 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.560 -4.936 2.438 1.00 0.39 N ATOM 0 H HIS A 19 -0.200 -2.146 1.858 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.630 -2.977 4.295 1.00 0.22 H new ATOM 0 HB2 HIS A 19 1.069 -1.683 4.289 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.388 -2.848 5.407 1.00 0.29 H new ATOM 0 HD2 HIS A 19 2.896 -2.777 2.651 1.00 0.32 H new ATOM 0 HE1 HIS A 19 1.558 -6.805 2.746 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.337 -5.218 1.840 1.00 0.39 H new ATOM 296 N VAL A 20 -2.553 -0.654 4.529 1.00 0.20 N ATOM 297 CA VAL A 20 -3.069 0.670 4.814 1.00 0.27 C ATOM 298 C VAL A 20 -2.784 1.012 6.265 1.00 0.29 C ATOM 299 O VAL A 20 -3.294 0.369 7.191 1.00 0.35 O ATOM 300 CB VAL A 20 -4.581 0.755 4.527 1.00 0.35 C ATOM 301 CG1 VAL A 20 -5.037 2.201 4.458 1.00 0.57 C ATOM 302 CG2 VAL A 20 -4.913 0.034 3.231 1.00 0.73 C ATOM 0 H VAL A 20 -3.229 -1.405 4.667 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.572 1.389 4.163 1.00 0.27 H new ATOM 0 HB VAL A 20 -5.112 0.269 5.345 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -6.107 2.236 4.255 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -4.832 2.693 5.409 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.499 2.714 3.661 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -5.984 0.102 3.041 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.368 0.496 2.408 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.625 -1.014 3.314 1.00 0.73 H new ATOM 312 N PHE A 21 -1.945 2.005 6.456 1.00 0.34 N ATOM 313 CA PHE A 21 -1.434 2.330 7.767 1.00 0.41 C ATOM 314 C PHE A 21 -2.421 3.217 8.525 1.00 0.50 C ATOM 315 O PHE A 21 -3.430 3.652 7.968 1.00 0.57 O ATOM 316 CB PHE A 21 -0.073 3.014 7.626 1.00 0.46 C ATOM 317 CG PHE A 21 0.889 2.264 6.738 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.495 1.087 7.163 1.00 0.46 C ATOM 319 CD2 PHE A 21 1.197 2.744 5.475 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.378 0.410 6.346 1.00 0.50 C ATOM 321 CE2 PHE A 21 2.083 2.072 4.657 1.00 0.49 C ATOM 322 CZ PHE A 21 2.675 0.904 5.093 1.00 0.52 C ATOM 0 H PHE A 21 -1.599 2.608 5.709 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.308 1.413 8.343 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -0.219 4.017 7.224 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.371 3.128 8.615 1.00 0.46 H new ATOM 0 HD1 PHE A 21 1.272 0.697 8.145 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.737 3.657 5.126 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.836 -0.506 6.688 1.00 0.50 H new ATOM 0 HE2 PHE A 21 2.313 2.460 3.676 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.369 0.378 4.454 1.00 0.52 H new ATOM 332 N LYS A 22 -2.117 3.489 9.792 1.00 0.56 N ATOM 333 CA LYS A 22 -3.024 4.227 10.679 1.00 0.69 C ATOM 334 C LYS A 22 -3.388 5.602 10.120 1.00 0.82 C ATOM 335 O LYS A 22 -4.466 6.131 10.400 1.00 1.03 O ATOM 336 CB LYS A 22 -2.387 4.397 12.058 1.00 0.78 C ATOM 337 CG LYS A 22 -1.897 3.097 12.667 1.00 0.90 C ATOM 338 CD LYS A 22 -1.455 3.287 14.107 1.00 1.14 C ATOM 339 CE LYS A 22 -0.810 2.027 14.665 1.00 1.17 C ATOM 340 NZ LYS A 22 -0.580 2.127 16.129 1.00 1.77 N ATOM 0 H LYS A 22 -1.242 3.208 10.234 1.00 0.56 H new ATOM 0 HA LYS A 22 -3.941 3.642 10.757 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -1.549 5.089 11.979 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -3.114 4.852 12.731 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -2.692 2.352 12.625 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -1.065 2.709 12.079 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -0.748 4.115 14.165 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -2.315 3.558 14.720 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -1.448 1.169 14.455 1.00 1.17 H new ATOM 0 HE3 LYS A 22 0.139 1.850 14.159 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 -0.139 1.250 16.472 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 0.049 2.931 16.327 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -1.489 2.271 16.614 1.00 1.77 H new ATOM 354 N ASP A 23 -2.486 6.166 9.329 1.00 0.84 N ATOM 355 CA ASP A 23 -2.672 7.493 8.748 1.00 1.06 C ATOM 356 C ASP A 23 -3.874 7.546 7.817 1.00 1.15 C ATOM 357 O ASP A 23 -4.412 8.618 7.550 1.00 1.40 O ATOM 358 CB ASP A 23 -1.429 7.903 7.958 1.00 1.14 C ATOM 359 CG ASP A 23 -0.219 8.150 8.832 1.00 1.26 C ATOM 360 OD1 ASP A 23 0.379 7.163 9.311 1.00 1.83 O ATOM 361 OD2 ASP A 23 0.130 9.328 9.054 1.00 1.41 O ATOM 0 H ASP A 23 -1.606 5.720 9.071 1.00 0.84 H new ATOM 0 HA ASP A 23 -2.842 8.180 9.577 1.00 1.06 H new ATOM 0 HB2 ASP A 23 -1.193 7.122 7.235 1.00 1.14 H new ATOM 0 HB3 ASP A 23 -1.649 8.807 7.391 1.00 1.14 H new ATOM 366 N GLY A 24 -4.294 6.393 7.325 1.00 1.05 N ATOM 367 CA GLY A 24 -5.310 6.358 6.296 1.00 1.21 C ATOM 368 C GLY A 24 -4.668 6.222 4.936 1.00 1.09 C ATOM 369 O GLY A 24 -5.342 6.020 3.922 1.00 1.27 O ATOM 0 H GLY A 24 -3.949 5.479 7.620 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -5.988 5.523 6.472 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -5.909 7.268 6.335 1.00 1.21 H new ATOM 373 N LYS A 25 -3.349 6.348 4.935 1.00 0.85 N ATOM 374 CA LYS A 25 -2.551 6.126 3.750 1.00 0.76 C ATOM 375 C LYS A 25 -2.206 4.658 3.635 1.00 0.55 C ATOM 376 O LYS A 25 -2.347 3.905 4.597 1.00 0.49 O ATOM 377 CB LYS A 25 -1.271 6.956 3.791 1.00 0.92 C ATOM 378 CG LYS A 25 -1.479 8.407 3.399 1.00 1.38 C ATOM 379 CD LYS A 25 -2.098 8.492 2.020 1.00 1.95 C ATOM 380 CE LYS A 25 -1.706 9.760 1.294 1.00 2.74 C ATOM 381 NZ LYS A 25 -2.002 9.656 -0.156 1.00 3.23 N ATOM 0 H LYS A 25 -2.807 6.607 5.759 1.00 0.85 H new ATOM 0 HA LYS A 25 -3.132 6.434 2.881 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -0.853 6.916 4.797 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -0.536 6.509 3.122 1.00 0.92 H new ATOM 0 HG2 LYS A 25 -2.125 8.899 4.126 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -0.525 8.935 3.411 1.00 1.38 H new ATOM 0 HD2 LYS A 25 -1.789 7.628 1.431 1.00 1.95 H new ATOM 0 HD3 LYS A 25 -3.184 8.446 2.108 1.00 1.95 H new ATOM 0 HE2 LYS A 25 -2.244 10.608 1.719 1.00 2.74 H new ATOM 0 HE3 LYS A 25 -0.643 9.952 1.439 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 -1.934 10.598 -0.593 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 -1.316 9.016 -0.605 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 -2.963 9.281 -0.288 1.00 3.23 H new ATOM 395 N MET A 26 -1.741 4.260 2.475 1.00 0.53 N ATOM 396 CA MET A 26 -1.493 2.864 2.203 1.00 0.43 C ATOM 397 C MET A 26 -0.024 2.615 1.964 1.00 0.50 C ATOM 398 O MET A 26 0.804 3.520 2.022 1.00 0.90 O ATOM 399 CB MET A 26 -2.255 2.406 0.960 1.00 0.52 C ATOM 400 CG MET A 26 -3.695 2.856 0.906 1.00 0.54 C ATOM 401 SD MET A 26 -4.511 2.297 -0.600 1.00 0.84 S ATOM 402 CE MET A 26 -6.052 3.185 -0.486 1.00 1.06 C ATOM 0 H MET A 26 -1.526 4.887 1.700 1.00 0.53 H new ATOM 0 HA MET A 26 -1.831 2.305 3.075 1.00 0.43 H new ATOM 0 HB2 MET A 26 -1.738 2.778 0.075 1.00 0.52 H new ATOM 0 HB3 MET A 26 -2.226 1.317 0.912 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.230 2.471 1.774 1.00 0.54 H new ATOM 0 HG3 MET A 26 -3.739 3.944 0.962 1.00 0.54 H new ATOM 0 HE1 MET A 26 -6.644 3.002 -1.383 1.00 1.06 H new ATOM 0 HE2 MET A 26 -6.604 2.844 0.390 1.00 1.06 H new ATOM 0 HE3 MET A 26 -5.851 4.252 -0.395 1.00 1.06 H new ATOM 412 N GLY A 27 0.277 1.364 1.709 1.00 0.39 N ATOM 413 CA GLY A 27 1.579 0.976 1.259 1.00 0.45 C ATOM 414 C GLY A 27 1.459 -0.131 0.253 1.00 0.37 C ATOM 415 O GLY A 27 1.213 -1.286 0.616 1.00 0.42 O ATOM 0 H GLY A 27 -0.380 0.590 1.810 1.00 0.39 H new ATOM 0 HA2 GLY A 27 2.090 1.830 0.815 1.00 0.45 H new ATOM 0 HA3 GLY A 27 2.183 0.648 2.105 1.00 0.45 H new ATOM 419 N MET A 28 1.572 0.225 -1.008 1.00 0.45 N ATOM 420 CA MET A 28 1.376 -0.729 -2.074 1.00 0.48 C ATOM 421 C MET A 28 2.601 -1.615 -2.246 1.00 0.46 C ATOM 422 O MET A 28 3.670 -1.152 -2.632 1.00 0.57 O ATOM 423 CB MET A 28 1.047 -0.007 -3.373 1.00 0.62 C ATOM 424 CG MET A 28 0.760 -0.943 -4.522 1.00 0.73 C ATOM 425 SD MET A 28 -0.970 -1.448 -4.687 1.00 0.76 S ATOM 426 CE MET A 28 -1.473 -1.794 -3.014 1.00 0.41 C ATOM 0 H MET A 28 1.799 1.170 -1.319 1.00 0.45 H new ATOM 0 HA MET A 28 0.535 -1.370 -1.809 1.00 0.48 H new ATOM 0 HB2 MET A 28 0.182 0.637 -3.213 1.00 0.62 H new ATOM 0 HB3 MET A 28 1.881 0.641 -3.641 1.00 0.62 H new ATOM 0 HG2 MET A 28 1.072 -0.462 -5.449 1.00 0.73 H new ATOM 0 HG3 MET A 28 1.373 -1.836 -4.405 1.00 0.73 H new ATOM 0 HE1 MET A 28 -2.534 -2.042 -2.997 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.897 -2.635 -2.628 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.296 -0.917 -2.392 1.00 0.41 H new ATOM 436 N GLU A 29 2.422 -2.888 -1.952 1.00 0.41 N ATOM 437 CA GLU A 29 3.496 -3.861 -1.999 1.00 0.45 C ATOM 438 C GLU A 29 2.921 -5.157 -2.544 1.00 0.50 C ATOM 439 O GLU A 29 1.701 -5.346 -2.514 1.00 0.80 O ATOM 440 CB GLU A 29 4.026 -4.059 -0.571 1.00 0.52 C ATOM 441 CG GLU A 29 5.411 -4.656 -0.451 1.00 0.90 C ATOM 442 CD GLU A 29 5.888 -4.647 0.990 1.00 1.66 C ATOM 443 OE1 GLU A 29 5.164 -5.190 1.859 1.00 2.22 O ATOM 444 OE2 GLU A 29 6.983 -4.107 1.266 1.00 2.06 O ATOM 0 H GLU A 29 1.522 -3.279 -1.672 1.00 0.41 H new ATOM 0 HA GLU A 29 4.316 -3.532 -2.638 1.00 0.45 H new ATOM 0 HB2 GLU A 29 4.025 -3.092 -0.068 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.328 -4.700 -0.032 1.00 0.52 H new ATOM 0 HG2 GLU A 29 5.403 -5.679 -0.828 1.00 0.90 H new ATOM 0 HG3 GLU A 29 6.108 -4.093 -1.071 1.00 0.90 H new ATOM 451 N ASN A 30 3.750 -6.047 -3.068 1.00 0.49 N ATOM 452 CA ASN A 30 3.233 -7.342 -3.469 1.00 0.57 C ATOM 453 C ASN A 30 2.949 -8.132 -2.206 1.00 0.57 C ATOM 454 O ASN A 30 3.345 -7.721 -1.114 1.00 0.72 O ATOM 455 CB ASN A 30 4.179 -8.102 -4.418 1.00 0.74 C ATOM 456 CG ASN A 30 5.310 -8.836 -3.719 1.00 0.87 C ATOM 457 OD1 ASN A 30 5.761 -8.441 -2.653 1.00 1.56 O ATOM 458 ND2 ASN A 30 5.772 -9.917 -4.323 1.00 1.08 N ATOM 0 H ASN A 30 4.748 -5.904 -3.221 1.00 0.49 H new ATOM 0 HA ASN A 30 2.319 -7.200 -4.045 1.00 0.57 H new ATOM 0 HB2 ASN A 30 3.596 -8.821 -4.994 1.00 0.74 H new ATOM 0 HB3 ASN A 30 4.606 -7.395 -5.130 1.00 0.74 H new ATOM 0 HD21 ASN A 30 6.530 -10.453 -3.900 1.00 1.08 H new ATOM 0 HD22 ASN A 30 5.370 -10.216 -5.212 1.00 1.08 H new ATOM 465 N LYS A 31 2.275 -9.248 -2.329 1.00 0.60 N ATOM 466 CA LYS A 31 1.792 -9.948 -1.149 1.00 0.67 C ATOM 467 C LYS A 31 2.942 -10.569 -0.345 1.00 0.81 C ATOM 468 O LYS A 31 2.757 -10.996 0.793 1.00 0.99 O ATOM 469 CB LYS A 31 0.747 -10.991 -1.553 1.00 0.82 C ATOM 470 CG LYS A 31 1.302 -12.291 -2.092 1.00 0.89 C ATOM 471 CD LYS A 31 1.476 -13.298 -0.973 1.00 1.58 C ATOM 472 CE LYS A 31 1.229 -14.718 -1.452 1.00 2.00 C ATOM 473 NZ LYS A 31 -0.125 -14.884 -2.049 1.00 2.72 N ATOM 0 H LYS A 31 2.047 -9.692 -3.218 1.00 0.60 H new ATOM 0 HA LYS A 31 1.314 -9.224 -0.489 1.00 0.67 H new ATOM 0 HB2 LYS A 31 0.126 -11.213 -0.685 1.00 0.82 H new ATOM 0 HB3 LYS A 31 0.095 -10.553 -2.309 1.00 0.82 H new ATOM 0 HG2 LYS A 31 0.630 -12.693 -2.850 1.00 0.89 H new ATOM 0 HG3 LYS A 31 2.260 -12.110 -2.579 1.00 0.89 H new ATOM 0 HD2 LYS A 31 2.485 -13.221 -0.568 1.00 1.58 H new ATOM 0 HD3 LYS A 31 0.788 -13.063 -0.161 1.00 1.58 H new ATOM 0 HE2 LYS A 31 1.985 -14.987 -2.190 1.00 2.00 H new ATOM 0 HE3 LYS A 31 1.342 -15.407 -0.615 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 -0.454 -15.859 -1.898 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 -0.787 -14.221 -1.598 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 -0.081 -14.688 -3.069 1.00 2.72 H new ATOM 487 N PHE A 32 4.130 -10.591 -0.933 1.00 0.88 N ATOM 488 CA PHE A 32 5.303 -11.158 -0.277 1.00 1.15 C ATOM 489 C PHE A 32 6.110 -10.099 0.471 1.00 1.25 C ATOM 490 O PHE A 32 7.015 -10.435 1.236 1.00 1.58 O ATOM 491 CB PHE A 32 6.197 -11.861 -1.298 1.00 1.33 C ATOM 492 CG PHE A 32 5.520 -13.025 -1.958 1.00 1.42 C ATOM 493 CD1 PHE A 32 5.510 -14.273 -1.357 1.00 1.57 C ATOM 494 CD2 PHE A 32 4.908 -12.873 -3.190 1.00 1.55 C ATOM 495 CE1 PHE A 32 4.903 -15.348 -1.977 1.00 1.72 C ATOM 496 CE2 PHE A 32 4.306 -13.944 -3.815 1.00 1.79 C ATOM 497 CZ PHE A 32 4.232 -15.170 -3.154 1.00 1.84 C ATOM 0 H PHE A 32 4.309 -10.222 -1.867 1.00 0.88 H new ATOM 0 HA PHE A 32 4.943 -11.882 0.454 1.00 1.15 H new ATOM 0 HB2 PHE A 32 6.503 -11.145 -2.060 1.00 1.33 H new ATOM 0 HB3 PHE A 32 7.104 -12.207 -0.803 1.00 1.33 H new ATOM 0 HD1 PHE A 32 5.981 -14.407 -0.395 1.00 1.57 H new ATOM 0 HD2 PHE A 32 4.902 -11.904 -3.667 1.00 1.55 H new ATOM 0 HE1 PHE A 32 4.959 -16.330 -1.531 1.00 1.72 H new ATOM 0 HE2 PHE A 32 3.895 -13.835 -4.808 1.00 1.79 H new ATOM 0 HZ PHE A 32 3.646 -15.976 -3.571 1.00 1.84 H new ATOM 507 N GLY A 33 5.792 -8.829 0.261 1.00 1.02 N ATOM 508 CA GLY A 33 6.545 -7.774 0.905 1.00 1.13 C ATOM 509 C GLY A 33 7.811 -7.437 0.147 1.00 1.18 C ATOM 510 O GLY A 33 8.847 -7.128 0.742 1.00 1.33 O ATOM 0 H GLY A 33 5.031 -8.513 -0.340 1.00 1.02 H new ATOM 0 HA2 GLY A 33 5.923 -6.883 0.987 1.00 1.13 H new ATOM 0 HA3 GLY A 33 6.800 -8.078 1.920 1.00 1.13 H new ATOM 514 N LYS A 34 7.729 -7.520 -1.171 1.00 1.09 N ATOM 515 CA LYS A 34 8.835 -7.162 -2.041 1.00 1.16 C ATOM 516 C LYS A 34 8.476 -5.907 -2.830 1.00 1.09 C ATOM 517 O LYS A 34 7.299 -5.551 -2.924 1.00 1.06 O ATOM 518 CB LYS A 34 9.154 -8.318 -2.999 1.00 1.21 C ATOM 519 CG LYS A 34 10.620 -8.402 -3.400 1.00 1.70 C ATOM 520 CD LYS A 34 11.445 -9.204 -2.395 1.00 1.87 C ATOM 521 CE LYS A 34 11.364 -8.638 -0.985 1.00 1.99 C ATOM 522 NZ LYS A 34 12.288 -9.338 -0.054 1.00 2.39 N ATOM 0 H LYS A 34 6.895 -7.837 -1.666 1.00 1.09 H new ATOM 0 HA LYS A 34 9.718 -6.964 -1.434 1.00 1.16 H new ATOM 0 HB2 LYS A 34 8.862 -9.257 -2.529 1.00 1.21 H new ATOM 0 HB3 LYS A 34 8.547 -8.209 -3.898 1.00 1.21 H new ATOM 0 HG2 LYS A 34 10.700 -8.863 -4.384 1.00 1.70 H new ATOM 0 HG3 LYS A 34 11.031 -7.396 -3.485 1.00 1.70 H new ATOM 0 HD2 LYS A 34 11.098 -10.237 -2.388 1.00 1.87 H new ATOM 0 HD3 LYS A 34 12.486 -9.220 -2.716 1.00 1.87 H new ATOM 0 HE2 LYS A 34 11.605 -7.575 -1.006 1.00 1.99 H new ATOM 0 HE3 LYS A 34 10.342 -8.726 -0.617 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 12.203 -8.924 0.896 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 12.042 -10.348 -0.014 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 13.266 -9.233 -0.391 1.00 2.39 H new ATOM 536 N SER A 35 9.486 -5.253 -3.400 1.00 1.24 N ATOM 537 CA SER A 35 9.295 -3.997 -4.120 1.00 1.24 C ATOM 538 C SER A 35 8.298 -4.155 -5.270 1.00 1.03 C ATOM 539 O SER A 35 8.592 -4.795 -6.282 1.00 1.11 O ATOM 540 CB SER A 35 10.643 -3.488 -4.652 1.00 1.52 C ATOM 541 OG SER A 35 10.514 -2.222 -5.281 1.00 2.05 O ATOM 0 H SER A 35 10.453 -5.576 -3.376 1.00 1.24 H new ATOM 0 HA SER A 35 8.883 -3.268 -3.422 1.00 1.24 H new ATOM 0 HB2 SER A 35 11.355 -3.415 -3.830 1.00 1.52 H new ATOM 0 HB3 SER A 35 11.049 -4.208 -5.363 1.00 1.52 H new ATOM 0 HG SER A 35 11.390 -1.928 -5.606 1.00 2.05 H new ATOM 547 N MET A 36 7.115 -3.580 -5.099 1.00 0.86 N ATOM 548 CA MET A 36 6.107 -3.579 -6.141 1.00 0.70 C ATOM 549 C MET A 36 5.750 -2.147 -6.501 1.00 0.69 C ATOM 550 O MET A 36 5.617 -1.289 -5.630 1.00 0.94 O ATOM 551 CB MET A 36 4.870 -4.364 -5.694 1.00 0.58 C ATOM 552 CG MET A 36 3.847 -4.558 -6.799 1.00 0.87 C ATOM 553 SD MET A 36 2.500 -3.357 -6.754 1.00 0.90 S ATOM 554 CE MET A 36 1.486 -4.046 -5.449 1.00 0.45 C ATOM 0 H MET A 36 6.832 -3.106 -4.241 1.00 0.86 H new ATOM 0 HA MET A 36 6.505 -4.071 -7.028 1.00 0.70 H new ATOM 0 HB2 MET A 36 5.183 -5.340 -5.323 1.00 0.58 H new ATOM 0 HB3 MET A 36 4.399 -3.842 -4.861 1.00 0.58 H new ATOM 0 HG2 MET A 36 4.350 -4.492 -7.764 1.00 0.87 H new ATOM 0 HG3 MET A 36 3.430 -5.562 -6.725 1.00 0.87 H new ATOM 0 HE1 MET A 36 0.435 -3.858 -5.667 1.00 0.45 H new ATOM 0 HE2 MET A 36 1.656 -5.121 -5.385 1.00 0.45 H new ATOM 0 HE3 MET A 36 1.749 -3.580 -4.499 1.00 0.45 H new ATOM 564 N ASN A 37 5.605 -1.893 -7.789 1.00 0.61 N ATOM 565 CA ASN A 37 5.466 -0.533 -8.282 1.00 0.63 C ATOM 566 C ASN A 37 4.077 -0.284 -8.838 1.00 0.51 C ATOM 567 O ASN A 37 3.624 -0.982 -9.746 1.00 0.64 O ATOM 568 CB ASN A 37 6.519 -0.267 -9.363 1.00 0.87 C ATOM 569 CG ASN A 37 7.931 -0.467 -8.849 1.00 1.13 C ATOM 570 OD1 ASN A 37 8.600 0.485 -8.449 1.00 1.92 O ATOM 571 ND2 ASN A 37 8.391 -1.711 -8.847 1.00 1.15 N ATOM 0 H ASN A 37 5.580 -2.610 -8.514 1.00 0.61 H new ATOM 0 HA ASN A 37 5.618 0.149 -7.446 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.345 -0.932 -10.209 1.00 0.87 H new ATOM 0 HB3 ASN A 37 6.409 0.753 -9.731 1.00 0.87 H new ATOM 0 HD21 ASN A 37 9.332 -1.906 -8.505 1.00 1.15 H new ATOM 0 HD22 ASN A 37 7.804 -2.472 -9.187 1.00 1.15 H new ATOM 578 N MET A 38 3.395 0.704 -8.285 1.00 0.50 N ATOM 579 CA MET A 38 2.100 1.104 -8.801 1.00 0.52 C ATOM 580 C MET A 38 1.962 2.616 -8.844 1.00 0.58 C ATOM 581 O MET A 38 2.123 3.298 -7.835 1.00 0.63 O ATOM 582 CB MET A 38 0.949 0.509 -7.990 1.00 0.54 C ATOM 583 CG MET A 38 -0.384 1.172 -8.310 1.00 0.74 C ATOM 584 SD MET A 38 -1.821 0.157 -7.952 1.00 0.73 S ATOM 585 CE MET A 38 -1.295 -1.450 -8.546 1.00 0.76 C ATOM 0 H MET A 38 3.717 1.242 -7.480 1.00 0.50 H new ATOM 0 HA MET A 38 2.042 0.713 -9.817 1.00 0.52 H new ATOM 0 HB2 MET A 38 0.879 -0.560 -8.192 1.00 0.54 H new ATOM 0 HB3 MET A 38 1.161 0.619 -6.927 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.460 2.100 -7.744 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.398 1.441 -9.366 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.168 -2.083 -8.703 1.00 0.76 H new ATOM 0 HE2 MET A 38 -0.758 -1.332 -9.487 1.00 0.76 H new ATOM 0 HE3 MET A 38 -0.638 -1.913 -7.809 1.00 0.76 H new ATOM 595 N PRO A 39 1.677 3.145 -10.035 1.00 0.67 N ATOM 596 CA PRO A 39 1.352 4.548 -10.235 1.00 0.79 C ATOM 597 C PRO A 39 -0.131 4.807 -9.980 1.00 0.70 C ATOM 598 O PRO A 39 -0.792 4.043 -9.275 1.00 0.79 O ATOM 599 CB PRO A 39 1.707 4.787 -11.712 1.00 0.99 C ATOM 600 CG PRO A 39 2.157 3.464 -12.254 1.00 1.06 C ATOM 601 CD PRO A 39 1.663 2.425 -11.300 1.00 0.75 C ATOM 0 HA PRO A 39 1.888 5.211 -9.555 1.00 0.79 H new ATOM 0 HB2 PRO A 39 0.845 5.161 -12.264 1.00 0.99 H new ATOM 0 HB3 PRO A 39 2.494 5.535 -11.807 1.00 0.99 H new ATOM 0 HG2 PRO A 39 1.754 3.297 -13.253 1.00 1.06 H new ATOM 0 HG3 PRO A 39 3.243 3.428 -12.338 1.00 1.06 H new ATOM 0 HD2 PRO A 39 0.664 2.075 -11.559 1.00 0.75 H new ATOM 0 HD3 PRO A 39 2.312 1.549 -11.278 1.00 0.75 H new ATOM 609 N GLU A 40 -0.657 5.857 -10.571 1.00 0.75 N ATOM 610 CA GLU A 40 -2.029 6.256 -10.313 1.00 0.81 C ATOM 611 C GLU A 40 -3.004 5.588 -11.280 1.00 0.68 C ATOM 612 O GLU A 40 -2.619 5.125 -12.356 1.00 0.79 O ATOM 613 CB GLU A 40 -2.177 7.782 -10.396 1.00 1.09 C ATOM 614 CG GLU A 40 -1.992 8.365 -11.797 1.00 1.50 C ATOM 615 CD GLU A 40 -0.552 8.355 -12.272 1.00 2.02 C ATOM 616 OE1 GLU A 40 -0.091 7.316 -12.789 1.00 2.58 O ATOM 617 OE2 GLU A 40 0.127 9.391 -12.135 1.00 2.41 O ATOM 0 H GLU A 40 -0.159 6.451 -11.233 1.00 0.75 H new ATOM 0 HA GLU A 40 -2.274 5.927 -9.303 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -3.166 8.058 -10.030 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -1.449 8.241 -9.727 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -2.602 7.799 -12.501 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -2.362 9.390 -11.807 1.00 1.50 H new ATOM 624 N GLY A 41 -4.260 5.506 -10.852 1.00 0.68 N ATOM 625 CA GLY A 41 -5.336 5.055 -11.718 1.00 0.66 C ATOM 626 C GLY A 41 -5.420 3.547 -11.830 1.00 0.58 C ATOM 627 O GLY A 41 -6.222 3.016 -12.600 1.00 0.76 O ATOM 0 H GLY A 41 -4.555 5.748 -9.906 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -6.283 5.438 -11.339 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -5.196 5.479 -12.712 1.00 0.66 H new ATOM 631 N LYS A 42 -4.598 2.855 -11.062 1.00 0.50 N ATOM 632 CA LYS A 42 -4.569 1.404 -11.092 1.00 0.47 C ATOM 633 C LYS A 42 -5.608 0.841 -10.130 1.00 0.40 C ATOM 634 O LYS A 42 -5.882 1.439 -9.088 1.00 0.43 O ATOM 635 CB LYS A 42 -3.178 0.899 -10.726 1.00 0.58 C ATOM 636 CG LYS A 42 -2.069 1.510 -11.563 1.00 0.78 C ATOM 637 CD LYS A 42 -2.084 0.985 -12.986 1.00 1.21 C ATOM 638 CE LYS A 42 -1.112 1.756 -13.861 1.00 1.43 C ATOM 639 NZ LYS A 42 -1.568 3.154 -14.092 1.00 2.29 N ATOM 0 H LYS A 42 -3.939 3.277 -10.407 1.00 0.50 H new ATOM 0 HA LYS A 42 -4.807 1.066 -12.101 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -2.988 1.113 -9.674 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -3.153 -0.185 -10.840 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -2.177 2.595 -11.574 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.105 1.291 -11.105 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -1.822 -0.073 -12.990 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -3.091 1.065 -13.396 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -0.129 1.767 -13.390 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -1.001 1.247 -14.818 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -0.944 3.612 -14.787 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -2.543 3.146 -14.454 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -1.536 3.682 -13.197 1.00 2.29 H new ATOM 653 N VAL A 43 -6.179 -0.300 -10.481 1.00 0.42 N ATOM 654 CA VAL A 43 -7.261 -0.884 -9.705 1.00 0.41 C ATOM 655 C VAL A 43 -6.808 -2.142 -8.974 1.00 0.39 C ATOM 656 O VAL A 43 -6.376 -3.114 -9.596 1.00 0.54 O ATOM 657 CB VAL A 43 -8.460 -1.233 -10.612 1.00 0.46 C ATOM 658 CG1 VAL A 43 -9.589 -1.839 -9.799 1.00 0.50 C ATOM 659 CG2 VAL A 43 -8.944 0.000 -11.365 1.00 0.51 C ATOM 0 H VAL A 43 -5.910 -0.842 -11.302 1.00 0.42 H new ATOM 0 HA VAL A 43 -7.564 -0.139 -8.969 1.00 0.41 H new ATOM 0 HB VAL A 43 -8.129 -1.971 -11.342 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -10.424 -2.078 -10.458 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -9.239 -2.749 -9.312 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -9.916 -1.126 -9.042 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -9.789 -0.269 -11.998 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -9.253 0.764 -10.652 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -8.136 0.388 -11.985 1.00 0.51 H new ATOM 669 N MET A 44 -6.893 -2.108 -7.654 1.00 0.31 N ATOM 670 CA MET A 44 -6.665 -3.297 -6.845 1.00 0.31 C ATOM 671 C MET A 44 -8.004 -3.925 -6.500 1.00 0.29 C ATOM 672 O MET A 44 -8.980 -3.209 -6.273 1.00 0.40 O ATOM 673 CB MET A 44 -5.917 -2.969 -5.555 1.00 0.39 C ATOM 674 CG MET A 44 -4.537 -2.387 -5.769 1.00 0.49 C ATOM 675 SD MET A 44 -4.495 -0.605 -5.547 1.00 0.59 S ATOM 676 CE MET A 44 -5.071 -0.444 -3.859 1.00 0.69 C ATOM 0 H MET A 44 -7.118 -1.270 -7.118 1.00 0.31 H new ATOM 0 HA MET A 44 -6.051 -3.988 -7.423 1.00 0.31 H new ATOM 0 HB2 MET A 44 -6.510 -2.263 -4.974 1.00 0.39 H new ATOM 0 HB3 MET A 44 -5.828 -3.877 -4.959 1.00 0.39 H new ATOM 0 HG2 MET A 44 -3.839 -2.852 -5.073 1.00 0.49 H new ATOM 0 HG3 MET A 44 -4.196 -2.632 -6.775 1.00 0.49 H new ATOM 0 HE1 MET A 44 -6.000 0.125 -3.844 1.00 0.69 H new ATOM 0 HE2 MET A 44 -5.245 -1.434 -3.438 1.00 0.69 H new ATOM 0 HE3 MET A 44 -4.318 0.075 -3.266 1.00 0.69 H new ATOM 686 N GLU A 45 -8.055 -5.245 -6.458 1.00 0.32 N ATOM 687 CA GLU A 45 -9.303 -5.935 -6.176 1.00 0.29 C ATOM 688 C GLU A 45 -9.164 -6.803 -4.932 1.00 0.27 C ATOM 689 O GLU A 45 -8.412 -7.782 -4.922 1.00 0.35 O ATOM 690 CB GLU A 45 -9.723 -6.772 -7.381 1.00 0.39 C ATOM 691 CG GLU A 45 -11.187 -7.182 -7.366 1.00 0.39 C ATOM 692 CD GLU A 45 -11.650 -7.678 -8.719 1.00 0.52 C ATOM 693 OE1 GLU A 45 -12.091 -6.847 -9.542 1.00 0.75 O ATOM 694 OE2 GLU A 45 -11.559 -8.896 -8.977 1.00 0.73 O ATOM 0 H GLU A 45 -7.254 -5.857 -6.614 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.079 -5.194 -5.984 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -9.524 -6.206 -8.291 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -9.105 -7.669 -7.421 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.337 -7.964 -6.622 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -11.799 -6.332 -7.062 1.00 0.39 H new ATOM 701 N THR A 46 -9.875 -6.418 -3.879 1.00 0.22 N ATOM 702 CA THR A 46 -9.789 -7.096 -2.593 1.00 0.26 C ATOM 703 C THR A 46 -10.466 -8.465 -2.626 1.00 0.31 C ATOM 704 O THR A 46 -11.040 -8.863 -3.643 1.00 0.31 O ATOM 705 CB THR A 46 -10.432 -6.247 -1.481 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.833 -6.096 -1.723 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.781 -4.878 -1.404 1.00 0.33 C ATOM 0 H THR A 46 -10.524 -5.631 -3.893 1.00 0.22 H new ATOM 0 HA THR A 46 -8.729 -7.235 -2.383 1.00 0.26 H new ATOM 0 HB THR A 46 -10.281 -6.762 -0.532 1.00 0.32 H new ATOM 0 HG1 THR A 46 -12.284 -5.849 -0.889 1.00 0.37 H new ATOM 0 HG21 THR A 46 -10.251 -4.296 -0.612 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.719 -4.992 -1.189 1.00 0.33 H new ATOM 0 HG23 THR A 46 -9.905 -4.362 -2.356 1.00 0.33 H new ATOM 715 N ARG A 47 -10.422 -9.169 -1.498 1.00 0.46 N ATOM 716 CA ARG A 47 -11.051 -10.479 -1.382 1.00 0.55 C ATOM 717 C ARG A 47 -12.569 -10.334 -1.391 1.00 0.48 C ATOM 718 O ARG A 47 -13.293 -11.289 -1.668 1.00 0.53 O ATOM 719 CB ARG A 47 -10.611 -11.176 -0.090 1.00 0.82 C ATOM 720 CG ARG A 47 -9.104 -11.333 0.062 1.00 1.00 C ATOM 721 CD ARG A 47 -8.513 -12.309 -0.949 1.00 0.98 C ATOM 722 NE ARG A 47 -7.073 -12.471 -0.752 1.00 1.56 N ATOM 723 CZ ARG A 47 -6.356 -13.520 -1.160 1.00 2.17 C ATOM 724 NH1 ARG A 47 -6.940 -14.517 -1.817 1.00 2.46 N ATOM 725 NH2 ARG A 47 -5.054 -13.568 -0.893 1.00 3.05 N ATOM 0 H ARG A 47 -9.955 -8.851 -0.649 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.740 -11.085 -2.233 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -10.992 -10.611 0.761 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -11.072 -12.163 -0.049 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -8.627 -10.360 -0.056 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -8.878 -11.679 1.071 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -9.006 -13.276 -0.855 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -8.706 -11.950 -1.960 1.00 0.98 H new ATOM 0 HE ARG A 47 -6.578 -11.724 -0.265 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -7.941 -14.483 -2.012 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -6.387 -15.316 -2.127 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -4.610 -12.806 -0.380 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -4.499 -14.366 -1.201 1.00 3.05 H new ATOM 739 N ASP A 48 -13.042 -9.125 -1.097 1.00 0.45 N ATOM 740 CA ASP A 48 -14.471 -8.834 -1.097 1.00 0.50 C ATOM 741 C ASP A 48 -14.946 -8.569 -2.518 1.00 0.41 C ATOM 742 O ASP A 48 -16.142 -8.427 -2.773 1.00 0.54 O ATOM 743 CB ASP A 48 -14.780 -7.598 -0.242 1.00 0.63 C ATOM 744 CG ASP A 48 -14.269 -7.695 1.180 1.00 1.33 C ATOM 745 OD1 ASP A 48 -13.096 -7.346 1.424 1.00 2.02 O ATOM 746 OD2 ASP A 48 -15.032 -8.150 2.061 1.00 1.66 O ATOM 0 H ASP A 48 -12.452 -8.329 -0.855 1.00 0.45 H new ATOM 0 HA ASP A 48 -14.988 -9.698 -0.680 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -14.341 -6.720 -0.717 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -15.859 -7.443 -0.221 1.00 0.63 H new ATOM 751 N GLY A 49 -13.998 -8.501 -3.443 1.00 0.30 N ATOM 752 CA GLY A 49 -14.309 -8.084 -4.790 1.00 0.34 C ATOM 753 C GLY A 49 -14.474 -6.583 -4.856 1.00 0.33 C ATOM 754 O GLY A 49 -15.356 -6.067 -5.546 1.00 0.46 O ATOM 0 H GLY A 49 -13.017 -8.729 -3.281 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -13.514 -8.398 -5.467 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.225 -8.571 -5.125 1.00 0.34 H new ATOM 758 N THR A 50 -13.630 -5.889 -4.111 1.00 0.27 N ATOM 759 CA THR A 50 -13.694 -4.443 -4.019 1.00 0.30 C ATOM 760 C THR A 50 -12.552 -3.809 -4.786 1.00 0.27 C ATOM 761 O THR A 50 -11.393 -4.189 -4.619 1.00 0.27 O ATOM 762 CB THR A 50 -13.628 -3.985 -2.553 1.00 0.34 C ATOM 763 OG1 THR A 50 -14.597 -4.706 -1.781 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.883 -2.488 -2.432 1.00 0.41 C ATOM 0 H THR A 50 -12.885 -6.311 -3.556 1.00 0.27 H new ATOM 0 HA THR A 50 -14.643 -4.126 -4.452 1.00 0.30 H new ATOM 0 HB THR A 50 -12.627 -4.190 -2.174 1.00 0.34 H new ATOM 0 HG1 THR A 50 -14.553 -4.415 -0.846 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.830 -2.193 -1.384 1.00 0.41 H new ATOM 0 HG22 THR A 50 -13.129 -1.943 -3.001 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.873 -2.255 -2.825 1.00 0.41 H new ATOM 772 N LYS A 51 -12.886 -2.851 -5.624 1.00 0.30 N ATOM 773 CA LYS A 51 -11.908 -2.165 -6.421 1.00 0.32 C ATOM 774 C LYS A 51 -11.454 -0.889 -5.736 1.00 0.32 C ATOM 775 O LYS A 51 -12.249 0.017 -5.488 1.00 0.41 O ATOM 776 CB LYS A 51 -12.489 -1.852 -7.787 1.00 0.41 C ATOM 777 CG LYS A 51 -12.739 -3.085 -8.637 1.00 0.58 C ATOM 778 CD LYS A 51 -12.990 -2.709 -10.084 1.00 0.63 C ATOM 779 CE LYS A 51 -13.270 -3.932 -10.938 1.00 0.91 C ATOM 780 NZ LYS A 51 -13.531 -3.561 -12.352 1.00 1.29 N ATOM 0 H LYS A 51 -13.844 -2.531 -5.767 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.039 -2.812 -6.541 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -13.428 -1.313 -7.659 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -11.809 -1.186 -8.318 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -11.880 -3.753 -8.575 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -13.597 -3.632 -8.246 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -13.835 -2.023 -10.141 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -12.123 -2.180 -10.479 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -12.420 -4.613 -10.890 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -14.130 -4.468 -10.537 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -13.718 -4.420 -12.907 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -14.357 -2.931 -12.399 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -12.700 -3.071 -12.741 1.00 1.29 H new ATOM 794 N ILE A 52 -10.179 -0.840 -5.418 1.00 0.28 N ATOM 795 CA ILE A 52 -9.598 0.318 -4.774 1.00 0.30 C ATOM 796 C ILE A 52 -8.623 0.993 -5.732 1.00 0.28 C ATOM 797 O ILE A 52 -7.642 0.384 -6.165 1.00 0.34 O ATOM 798 CB ILE A 52 -8.896 -0.085 -3.456 1.00 0.34 C ATOM 799 CG1 ILE A 52 -9.884 -0.834 -2.563 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.346 1.139 -2.732 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.275 -1.372 -1.291 1.00 0.44 C ATOM 0 H ILE A 52 -9.519 -1.597 -5.597 1.00 0.28 H new ATOM 0 HA ILE A 52 -10.389 1.024 -4.521 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.055 -0.737 -3.692 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -10.705 -0.165 -2.306 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -10.312 -1.662 -3.127 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -7.858 0.827 -1.809 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -7.623 1.646 -3.371 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.163 1.821 -2.497 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.040 -1.890 -0.712 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -8.473 -2.068 -1.538 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -8.872 -0.547 -0.703 1.00 0.44 H new ATOM 813 N ILE A 53 -8.921 2.237 -6.088 1.00 0.38 N ATOM 814 CA ILE A 53 -8.151 2.955 -7.097 1.00 0.40 C ATOM 815 C ILE A 53 -7.006 3.734 -6.469 1.00 0.43 C ATOM 816 O ILE A 53 -7.197 4.535 -5.550 1.00 0.56 O ATOM 817 CB ILE A 53 -9.036 3.916 -7.936 1.00 0.50 C ATOM 818 CG1 ILE A 53 -10.000 3.139 -8.847 1.00 0.61 C ATOM 819 CG2 ILE A 53 -8.173 4.859 -8.772 1.00 0.61 C ATOM 820 CD1 ILE A 53 -11.169 2.507 -8.123 1.00 0.85 C ATOM 0 H ILE A 53 -9.694 2.771 -5.691 1.00 0.38 H new ATOM 0 HA ILE A 53 -7.742 2.198 -7.766 1.00 0.40 H new ATOM 0 HB ILE A 53 -9.628 4.507 -7.237 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.384 3.815 -9.611 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -9.443 2.358 -9.364 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -8.815 5.523 -9.351 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.539 5.452 -8.113 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.548 4.276 -9.449 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -11.798 1.979 -8.839 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -10.798 1.803 -7.378 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -11.754 3.283 -7.629 1.00 0.85 H new ATOM 832 N MET A 54 -5.818 3.479 -6.985 1.00 0.45 N ATOM 833 CA MET A 54 -4.613 4.167 -6.552 1.00 0.56 C ATOM 834 C MET A 54 -4.540 5.552 -7.196 1.00 0.57 C ATOM 835 O MET A 54 -3.800 5.744 -8.152 1.00 0.87 O ATOM 836 CB MET A 54 -3.391 3.367 -7.002 1.00 0.68 C ATOM 837 CG MET A 54 -2.187 3.463 -6.078 1.00 0.74 C ATOM 838 SD MET A 54 -2.217 2.216 -4.775 1.00 0.72 S ATOM 839 CE MET A 54 -0.661 2.537 -3.952 1.00 0.88 C ATOM 0 H MET A 54 -5.660 2.788 -7.718 1.00 0.45 H new ATOM 0 HA MET A 54 -4.633 4.264 -5.467 1.00 0.56 H new ATOM 0 HB2 MET A 54 -3.676 2.319 -7.096 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.097 3.708 -7.995 1.00 0.68 H new ATOM 0 HG2 MET A 54 -1.274 3.351 -6.663 1.00 0.74 H new ATOM 0 HG3 MET A 54 -2.157 4.455 -5.627 1.00 0.74 H new ATOM 0 HE1 MET A 54 -0.617 1.969 -3.023 1.00 0.88 H new ATOM 0 HE2 MET A 54 0.162 2.237 -4.600 1.00 0.88 H new ATOM 0 HE3 MET A 54 -0.579 3.601 -3.731 1.00 0.88 H new ATOM 849 N LYS A 55 -5.332 6.502 -6.722 1.00 0.71 N ATOM 850 CA LYS A 55 -5.296 7.850 -7.285 1.00 0.78 C ATOM 851 C LYS A 55 -5.992 8.849 -6.377 1.00 1.43 C ATOM 852 O LYS A 55 -7.051 8.560 -5.824 1.00 2.27 O ATOM 853 CB LYS A 55 -5.943 7.874 -8.678 1.00 1.18 C ATOM 854 CG LYS A 55 -6.024 9.268 -9.282 1.00 1.66 C ATOM 855 CD LYS A 55 -6.586 9.248 -10.694 1.00 2.11 C ATOM 856 CE LYS A 55 -6.867 10.658 -11.197 1.00 2.40 C ATOM 857 NZ LYS A 55 -5.654 11.516 -11.182 1.00 2.84 N ATOM 0 H LYS A 55 -5.999 6.372 -5.961 1.00 0.71 H new ATOM 0 HA LYS A 55 -4.249 8.139 -7.373 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -5.373 7.229 -9.347 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -6.947 7.456 -8.611 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -6.650 9.900 -8.652 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -5.030 9.716 -9.294 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -5.880 8.755 -11.362 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -7.505 8.662 -10.714 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -7.260 10.607 -12.212 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -7.640 11.115 -10.578 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -5.856 12.411 -11.671 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -5.380 11.713 -10.198 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -4.875 11.025 -11.666 1.00 2.84 H new ATOM 871 N GLY A 56 -5.383 10.021 -6.227 1.00 1.46 N ATOM 872 CA GLY A 56 -5.983 11.086 -5.448 1.00 2.18 C ATOM 873 C GLY A 56 -5.797 10.889 -3.959 1.00 2.19 C ATOM 874 O GLY A 56 -5.179 11.712 -3.285 1.00 2.50 O ATOM 0 H GLY A 56 -4.477 10.252 -6.635 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -5.544 12.039 -5.743 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -7.048 11.142 -5.674 1.00 2.18 H new ATOM 878 N ASN A 57 -6.311 9.784 -3.452 1.00 2.02 N ATOM 879 CA ASN A 57 -6.254 9.498 -2.029 1.00 2.15 C ATOM 880 C ASN A 57 -5.005 8.719 -1.702 1.00 1.68 C ATOM 881 O ASN A 57 -4.563 8.692 -0.553 1.00 1.87 O ATOM 882 CB ASN A 57 -7.500 8.719 -1.579 1.00 2.49 C ATOM 883 CG ASN A 57 -7.644 7.381 -2.288 1.00 2.39 C ATOM 884 OD1 ASN A 57 -8.212 7.305 -3.375 1.00 2.99 O ATOM 885 ND2 ASN A 57 -7.152 6.315 -1.676 1.00 2.01 N ATOM 0 H ASN A 57 -6.775 9.066 -4.007 1.00 2.02 H new ATOM 0 HA ASN A 57 -6.229 10.445 -1.490 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -7.450 8.552 -0.503 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -8.388 9.322 -1.767 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -7.239 5.394 -2.107 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -6.686 6.414 -0.774 1.00 2.01 H new ATOM 892 N GLU A 58 -4.411 8.119 -2.717 1.00 1.20 N ATOM 893 CA GLU A 58 -3.212 7.355 -2.525 1.00 0.96 C ATOM 894 C GLU A 58 -2.509 7.123 -3.840 1.00 1.36 C ATOM 895 O GLU A 58 -2.984 6.387 -4.697 1.00 2.18 O ATOM 896 CB GLU A 58 -3.487 6.022 -1.838 1.00 0.98 C ATOM 897 CG GLU A 58 -2.207 5.363 -1.364 1.00 1.73 C ATOM 898 CD GLU A 58 -1.378 6.302 -0.511 1.00 2.85 C ATOM 899 OE1 GLU A 58 -0.932 7.357 -1.024 1.00 3.54 O ATOM 900 OE2 GLU A 58 -1.183 6.001 0.675 1.00 3.43 O ATOM 0 H GLU A 58 -4.746 8.151 -3.680 1.00 1.20 H new ATOM 0 HA GLU A 58 -2.564 7.939 -1.872 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -4.151 6.180 -0.989 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -4.005 5.357 -2.528 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -2.449 4.468 -0.791 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -1.622 5.041 -2.226 1.00 1.73 H new ATOM 907 N ILE A 59 -1.402 7.806 -3.998 1.00 1.30 N ATOM 908 CA ILE A 59 -0.531 7.592 -5.136 1.00 1.88 C ATOM 909 C ILE A 59 0.411 6.395 -4.896 1.00 2.09 C ATOM 910 O ILE A 59 0.055 5.269 -5.226 1.00 2.60 O ATOM 911 CB ILE A 59 0.255 8.877 -5.474 1.00 2.49 C ATOM 912 CG1 ILE A 59 -0.713 9.986 -5.905 1.00 2.94 C ATOM 913 CG2 ILE A 59 1.291 8.627 -6.564 1.00 3.01 C ATOM 914 CD1 ILE A 59 -1.563 9.623 -7.106 1.00 3.35 C ATOM 0 H ILE A 59 -1.077 8.522 -3.348 1.00 1.30 H new ATOM 0 HA ILE A 59 -1.151 7.348 -5.999 1.00 1.88 H new ATOM 0 HB ILE A 59 0.787 9.193 -4.577 1.00 2.49 H new ATOM 0 HG12 ILE A 59 -1.368 10.229 -5.068 1.00 2.94 H new ATOM 0 HG13 ILE A 59 -0.142 10.885 -6.134 1.00 2.94 H new ATOM 0 HG21 ILE A 59 1.826 9.553 -6.777 1.00 3.01 H new ATOM 0 HG22 ILE A 59 1.998 7.869 -6.227 1.00 3.01 H new ATOM 0 HG23 ILE A 59 0.791 8.281 -7.469 1.00 3.01 H new ATOM 0 HD11 ILE A 59 -2.222 10.456 -7.351 1.00 3.35 H new ATOM 0 HD12 ILE A 59 -0.917 9.409 -7.957 1.00 3.35 H new ATOM 0 HD13 ILE A 59 -2.162 8.743 -6.875 1.00 3.35 H new ATOM 926 N PHE A 60 1.609 6.613 -4.346 1.00 2.28 N ATOM 927 CA PHE A 60 2.538 5.500 -4.131 1.00 2.66 C ATOM 928 C PHE A 60 2.656 5.130 -2.645 1.00 1.77 C ATOM 929 O PHE A 60 2.249 4.044 -2.232 1.00 2.14 O ATOM 930 CB PHE A 60 3.917 5.849 -4.702 1.00 3.63 C ATOM 931 CG PHE A 60 4.716 4.649 -5.126 1.00 3.96 C ATOM 932 CD1 PHE A 60 5.408 3.906 -4.185 1.00 4.13 C ATOM 933 CD2 PHE A 60 4.776 4.267 -6.454 1.00 4.39 C ATOM 934 CE1 PHE A 60 6.147 2.802 -4.562 1.00 4.56 C ATOM 935 CE2 PHE A 60 5.514 3.165 -6.838 1.00 4.85 C ATOM 936 CZ PHE A 60 6.181 2.431 -5.930 1.00 4.87 C ATOM 0 H PHE A 60 1.953 7.526 -4.048 1.00 2.28 H new ATOM 0 HA PHE A 60 2.139 4.631 -4.653 1.00 2.66 H new ATOM 0 HB2 PHE A 60 3.789 6.511 -5.559 1.00 3.63 H new ATOM 0 HB3 PHE A 60 4.481 6.404 -3.952 1.00 3.63 H new ATOM 0 HD1 PHE A 60 5.369 4.193 -3.145 1.00 4.13 H new ATOM 0 HD2 PHE A 60 4.240 4.837 -7.199 1.00 4.39 H new ATOM 0 HE1 PHE A 60 6.691 2.229 -3.825 1.00 4.56 H new ATOM 0 HE2 PHE A 60 5.556 2.889 -7.881 1.00 4.85 H new ATOM 0 HZ PHE A 60 6.741 1.562 -6.242 1.00 4.87 H new ATOM 946 N ARG A 61 3.219 6.060 -1.864 1.00 1.34 N ATOM 947 CA ARG A 61 3.390 5.917 -0.408 1.00 1.41 C ATOM 948 C ARG A 61 4.034 4.592 0.019 1.00 1.27 C ATOM 949 O ARG A 61 3.808 4.117 1.130 1.00 1.80 O ATOM 950 CB ARG A 61 2.061 6.120 0.313 1.00 2.01 C ATOM 951 CG ARG A 61 1.648 7.580 0.377 1.00 2.97 C ATOM 952 CD ARG A 61 2.649 8.407 1.163 1.00 3.85 C ATOM 953 NE ARG A 61 2.402 9.841 1.027 1.00 4.38 N ATOM 954 CZ ARG A 61 2.936 10.766 1.823 1.00 5.08 C ATOM 955 NH1 ARG A 61 3.690 10.406 2.853 1.00 5.37 N ATOM 956 NH2 ARG A 61 2.716 12.050 1.598 1.00 5.75 N ATOM 0 H ARG A 61 3.574 6.945 -2.227 1.00 1.34 H new ATOM 0 HA ARG A 61 4.090 6.699 -0.115 1.00 1.41 H new ATOM 0 HB2 ARG A 61 1.285 5.549 -0.196 1.00 2.01 H new ATOM 0 HB3 ARG A 61 2.137 5.723 1.325 1.00 2.01 H new ATOM 0 HG2 ARG A 61 1.559 7.979 -0.634 1.00 2.97 H new ATOM 0 HG3 ARG A 61 0.664 7.661 0.840 1.00 2.97 H new ATOM 0 HD2 ARG A 61 2.601 8.129 2.216 1.00 3.85 H new ATOM 0 HD3 ARG A 61 3.658 8.179 0.819 1.00 3.85 H new ATOM 0 HE ARG A 61 1.784 10.152 0.278 1.00 4.38 H new ATOM 0 HH11 ARG A 61 3.863 9.418 3.038 1.00 5.37 H new ATOM 0 HH12 ARG A 61 4.097 11.117 3.460 1.00 5.37 H new ATOM 0 HH21 ARG A 61 2.134 12.338 0.811 1.00 5.75 H new ATOM 0 HH22 ARG A 61 3.128 12.753 2.211 1.00 5.75 H new ATOM 970 N LEU A 62 4.873 4.027 -0.835 1.00 1.17 N ATOM 971 CA LEU A 62 5.626 2.832 -0.479 1.00 1.24 C ATOM 972 C LEU A 62 6.992 2.892 -1.146 1.00 1.69 C ATOM 973 O LEU A 62 7.550 1.885 -1.588 1.00 2.20 O ATOM 974 CB LEU A 62 4.854 1.569 -0.885 1.00 1.13 C ATOM 975 CG LEU A 62 4.972 0.372 0.079 1.00 1.09 C ATOM 976 CD1 LEU A 62 6.242 -0.422 -0.166 1.00 1.43 C ATOM 977 CD2 LEU A 62 4.931 0.842 1.525 1.00 1.34 C ATOM 0 H LEU A 62 5.050 4.375 -1.777 1.00 1.17 H new ATOM 0 HA LEU A 62 5.765 2.790 0.601 1.00 1.24 H new ATOM 0 HB2 LEU A 62 3.800 1.827 -0.986 1.00 1.13 H new ATOM 0 HB3 LEU A 62 5.201 1.254 -1.869 1.00 1.13 H new ATOM 0 HG LEU A 62 4.120 -0.281 -0.111 1.00 1.09 H new ATOM 0 HD11 LEU A 62 6.289 -1.257 0.533 1.00 1.43 H new ATOM 0 HD12 LEU A 62 6.242 -0.803 -1.187 1.00 1.43 H new ATOM 0 HD13 LEU A 62 7.108 0.223 -0.020 1.00 1.43 H new ATOM 0 HD21 LEU A 62 5.016 -0.018 2.190 1.00 1.34 H new ATOM 0 HD22 LEU A 62 5.760 1.526 1.709 1.00 1.34 H new ATOM 0 HD23 LEU A 62 3.988 1.355 1.714 1.00 1.34 H new