USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 490 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 46 THR OG1 : rot -173:sc= -0.446 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= -0.0101 USER MOD Set 2.1: A 26 MET CE :methyl -141:sc= -0.44 (180deg=-1.97!) USER MOD Set 2.2: A 44 MET CE :methyl -150:sc= -0.931 (180deg=-3.32!) USER MOD Set 2.3: A 54 MET CE :methyl -118:sc= -3.27! (180deg=-6.95!) USER MOD Set 3.1: A 16 SER OG : rot 101:sc= 0.955 USER MOD Set 3.2: A 36 MET CE :methyl -130:sc= 0 (180deg=-2.82!) USER MOD Set 4.1: A 9 THR OG1 : rot -123:sc= -0.0327 USER MOD Set 4.2: A 19 HIS : no HD1:sc= 0.313 K(o=0.28,f=-7.4!) USER MOD Single : A 3 MET CE :methyl 152:sc= -0.199 (180deg=-0.824) USER MOD Single : A 4 SER OG : rot 74:sc= 1.29 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -0.0597 (180deg=-0.355) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.621 K(o=0.62,f=-0.25) USER MOD Single : A 17 LYS NZ :NH3+ -128:sc= 1.17 (180deg=-0.154) USER MOD Single : A 22 LYS NZ :NH3+ 165:sc= 0.396 (180deg=0.312) USER MOD Single : A 25 LYS NZ :NH3+ -160:sc= 1.17 (180deg=0.12) USER MOD Single : A 28 MET CE :methyl -170:sc= -5.08! (180deg=-5.63!) USER MOD Single : A 30 ASN : amide:sc= -3.77! C(o=-3.8!,f=-7.6!) 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= 0.0257 USER MOD Single : A 37 ASN : amide:sc= -0.0247 X(o=-0.025,f=-0.025) USER MOD Single : A 38 MET CE :methyl -161:sc= -0.198 (180deg=-0.857) USER MOD Single : A 42 LYS NZ :NH3+ -168:sc= 0.376 (180deg=0.315) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 161:sc= 1.29 (180deg=1.17) USER MOD Single : A 57 ASN : amide:sc= -0.236 K(o=-0.24,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 6.807 -2.542 9.609 1.00 1.46 N ATOM 20 CA ASP A 2 6.220 -3.298 10.700 1.00 1.49 C ATOM 21 C ASP A 2 4.720 -3.024 10.726 1.00 1.38 C ATOM 22 O ASP A 2 4.252 -2.090 10.071 1.00 2.02 O ATOM 23 CB ASP A 2 6.869 -2.907 12.033 1.00 1.67 C ATOM 24 CG ASP A 2 6.412 -3.784 13.179 1.00 2.47 C ATOM 25 OD1 ASP A 2 6.945 -4.903 13.331 1.00 2.86 O ATOM 26 OD2 ASP A 2 5.496 -3.369 13.915 1.00 3.19 O ATOM 0 HA ASP A 2 6.394 -4.364 10.550 1.00 1.49 H new ATOM 0 HB2 ASP A 2 7.953 -2.973 11.939 1.00 1.67 H new ATOM 0 HB3 ASP A 2 6.631 -1.867 12.258 1.00 1.67 H new ATOM 31 N MET A 3 3.969 -3.809 11.478 1.00 1.15 N ATOM 32 CA MET A 3 2.521 -3.671 11.494 1.00 1.05 C ATOM 33 C MET A 3 2.088 -2.666 12.548 1.00 1.07 C ATOM 34 O MET A 3 0.900 -2.435 12.751 1.00 1.14 O ATOM 35 CB MET A 3 1.838 -5.019 11.734 1.00 1.24 C ATOM 36 CG MET A 3 2.171 -6.069 10.684 1.00 1.36 C ATOM 37 SD MET A 3 0.846 -7.269 10.465 1.00 1.67 S ATOM 38 CE MET A 3 -0.416 -6.221 9.742 1.00 2.13 C ATOM 0 H MET A 3 4.334 -4.545 12.083 1.00 1.15 H new ATOM 0 HA MET A 3 2.213 -3.304 10.515 1.00 1.05 H new ATOM 0 HB2 MET A 3 2.129 -5.394 12.715 1.00 1.24 H new ATOM 0 HB3 MET A 3 0.758 -4.870 11.757 1.00 1.24 H new ATOM 0 HG2 MET A 3 2.371 -5.576 9.733 1.00 1.36 H new ATOM 0 HG3 MET A 3 3.084 -6.589 10.972 1.00 1.36 H new ATOM 0 HE1 MET A 3 -1.069 -6.822 9.108 1.00 2.13 H new ATOM 0 HE2 MET A 3 -1.004 -5.760 10.535 1.00 2.13 H new ATOM 0 HE3 MET A 3 0.057 -5.443 9.142 1.00 2.13 H new ATOM 48 N SER A 4 3.069 -2.064 13.208 1.00 1.15 N ATOM 49 CA SER A 4 2.820 -1.003 14.174 1.00 1.28 C ATOM 50 C SER A 4 2.031 0.144 13.545 1.00 1.07 C ATOM 51 O SER A 4 1.177 0.752 14.190 1.00 1.18 O ATOM 52 CB SER A 4 4.147 -0.484 14.723 1.00 1.60 C ATOM 53 OG SER A 4 4.765 -1.452 15.552 1.00 2.47 O ATOM 0 H SER A 4 4.055 -2.296 13.089 1.00 1.15 H new ATOM 0 HA SER A 4 2.224 -1.415 14.988 1.00 1.28 H new ATOM 0 HB2 SER A 4 4.812 -0.229 13.898 1.00 1.60 H new ATOM 0 HB3 SER A 4 3.977 0.431 15.290 1.00 1.60 H new ATOM 0 HG SER A 4 5.136 -2.169 14.997 1.00 2.47 H new ATOM 59 N ASN A 5 2.307 0.425 12.280 1.00 0.92 N ATOM 60 CA ASN A 5 1.616 1.506 11.580 1.00 0.84 C ATOM 61 C ASN A 5 0.406 0.989 10.818 1.00 0.63 C ATOM 62 O ASN A 5 -0.515 1.746 10.526 1.00 0.61 O ATOM 63 CB ASN A 5 2.557 2.236 10.616 1.00 1.04 C ATOM 64 CG ASN A 5 3.406 3.281 11.312 1.00 1.37 C ATOM 65 OD1 ASN A 5 2.989 4.429 11.472 1.00 1.95 O ATOM 66 ND2 ASN A 5 4.609 2.902 11.708 1.00 1.83 N ATOM 0 H ASN A 5 2.998 -0.073 11.719 1.00 0.92 H new ATOM 0 HA ASN A 5 1.276 2.210 12.340 1.00 0.84 H new ATOM 0 HB2 ASN A 5 3.208 1.510 10.129 1.00 1.04 H new ATOM 0 HB3 ASN A 5 1.969 2.714 9.832 1.00 1.04 H new ATOM 0 HD21 ASN A 5 5.230 3.570 12.165 1.00 1.83 H new ATOM 0 HD22 ASN A 5 4.917 1.941 11.557 1.00 1.83 H new ATOM 73 N VAL A 6 0.403 -0.299 10.517 1.00 0.58 N ATOM 74 CA VAL A 6 -0.646 -0.890 9.693 1.00 0.45 C ATOM 75 C VAL A 6 -1.945 -1.047 10.484 1.00 0.46 C ATOM 76 O VAL A 6 -1.938 -1.524 11.617 1.00 0.57 O ATOM 77 CB VAL A 6 -0.217 -2.267 9.142 1.00 0.47 C ATOM 78 CG1 VAL A 6 -1.275 -2.830 8.211 1.00 1.05 C ATOM 79 CG2 VAL A 6 1.125 -2.169 8.432 1.00 1.12 C ATOM 0 H VAL A 6 1.115 -0.959 10.830 1.00 0.58 H new ATOM 0 HA VAL A 6 -0.816 -0.211 8.857 1.00 0.45 H new ATOM 0 HB VAL A 6 -0.109 -2.949 9.985 1.00 0.47 H new ATOM 0 HG11 VAL A 6 -0.950 -3.800 7.836 1.00 1.05 H new ATOM 0 HG12 VAL A 6 -2.213 -2.946 8.754 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -1.423 -2.148 7.374 1.00 1.05 H new ATOM 0 HG21 VAL A 6 1.408 -3.151 8.052 1.00 1.12 H new ATOM 0 HG22 VAL A 6 1.047 -1.467 7.602 1.00 1.12 H new ATOM 0 HG23 VAL A 6 1.883 -1.819 9.133 1.00 1.12 H new ATOM 89 N VAL A 7 -3.054 -0.631 9.882 1.00 0.41 N ATOM 90 CA VAL A 7 -4.363 -0.792 10.499 1.00 0.48 C ATOM 91 C VAL A 7 -5.175 -1.852 9.751 1.00 0.44 C ATOM 92 O VAL A 7 -5.986 -2.565 10.346 1.00 0.58 O ATOM 93 CB VAL A 7 -5.142 0.548 10.551 1.00 0.58 C ATOM 94 CG1 VAL A 7 -5.402 1.096 9.155 1.00 1.33 C ATOM 95 CG2 VAL A 7 -6.447 0.389 11.319 1.00 1.12 C ATOM 0 H VAL A 7 -3.071 -0.180 8.967 1.00 0.41 H new ATOM 0 HA VAL A 7 -4.207 -1.122 11.526 1.00 0.48 H new ATOM 0 HB VAL A 7 -4.519 1.269 11.080 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -5.950 2.035 9.229 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.452 1.269 8.649 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -5.991 0.377 8.586 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -6.975 1.343 11.341 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -7.070 -0.359 10.828 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -6.232 0.069 12.339 1.00 1.12 H new ATOM 105 N LYS A 8 -4.936 -1.965 8.448 1.00 0.35 N ATOM 106 CA LYS A 8 -5.595 -2.970 7.624 1.00 0.40 C ATOM 107 C LYS A 8 -4.704 -3.346 6.455 1.00 0.32 C ATOM 108 O LYS A 8 -3.815 -2.591 6.071 1.00 0.39 O ATOM 109 CB LYS A 8 -6.944 -2.463 7.095 1.00 0.57 C ATOM 110 CG LYS A 8 -8.137 -3.256 7.601 1.00 0.84 C ATOM 111 CD LYS A 8 -8.181 -4.654 7.001 1.00 0.84 C ATOM 112 CE LYS A 8 -9.416 -5.417 7.454 1.00 1.38 C ATOM 113 NZ LYS A 8 -10.670 -4.727 7.055 1.00 1.76 N ATOM 0 H LYS A 8 -4.285 -1.367 7.938 1.00 0.35 H new ATOM 0 HA LYS A 8 -5.777 -3.845 8.247 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -7.066 -1.418 7.380 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -6.933 -2.497 6.006 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -8.091 -3.328 8.688 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -9.057 -2.726 7.355 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -8.174 -4.584 5.913 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -7.286 -5.204 7.291 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -9.401 -6.419 7.026 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -9.394 -5.533 8.538 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -11.472 -5.383 7.149 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -10.823 -3.902 7.670 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -10.594 -4.413 6.067 1.00 1.76 H new ATOM 127 N THR A 9 -4.934 -4.517 5.904 1.00 0.33 N ATOM 128 CA THR A 9 -4.221 -4.958 4.723 1.00 0.29 C ATOM 129 C THR A 9 -5.149 -5.772 3.838 1.00 0.32 C ATOM 130 O THR A 9 -5.669 -6.809 4.249 1.00 0.47 O ATOM 131 CB THR A 9 -2.971 -5.786 5.083 1.00 0.33 C ATOM 132 OG1 THR A 9 -2.038 -4.968 5.805 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.299 -6.336 3.833 1.00 0.36 C ATOM 0 H THR A 9 -5.616 -5.188 6.258 1.00 0.33 H new ATOM 0 HA THR A 9 -3.884 -4.072 4.185 1.00 0.29 H new ATOM 0 HB THR A 9 -3.287 -6.624 5.704 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.179 -4.957 5.333 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.421 -6.916 4.117 1.00 0.36 H new ATOM 0 HG22 THR A 9 -2.998 -6.977 3.296 1.00 0.36 H new ATOM 0 HG23 THR A 9 -1.996 -5.510 3.189 1.00 0.36 H new ATOM 141 N TYR A 10 -5.384 -5.281 2.634 1.00 0.26 N ATOM 142 CA TYR A 10 -6.284 -5.947 1.715 1.00 0.28 C ATOM 143 C TYR A 10 -5.504 -6.896 0.832 1.00 0.26 C ATOM 144 O TYR A 10 -4.535 -6.498 0.178 1.00 0.31 O ATOM 145 CB TYR A 10 -7.033 -4.933 0.852 1.00 0.32 C ATOM 146 CG TYR A 10 -7.564 -3.752 1.634 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.391 -3.935 2.733 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.212 -2.457 1.285 1.00 0.36 C ATOM 149 CE1 TYR A 10 -8.852 -2.852 3.461 1.00 0.42 C ATOM 150 CE2 TYR A 10 -7.666 -1.374 2.004 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.483 -1.576 3.092 1.00 0.34 C ATOM 152 OH TYR A 10 -8.943 -0.495 3.811 1.00 0.35 O ATOM 0 H TYR A 10 -4.964 -4.425 2.272 1.00 0.26 H new ATOM 0 HA TYR A 10 -7.015 -6.508 2.296 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.366 -4.571 0.070 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -7.864 -5.434 0.356 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -8.678 -4.935 3.024 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.569 -2.295 0.433 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -9.497 -3.006 4.313 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.382 -0.373 1.716 1.00 0.35 H new ATOM 0 HH TYR A 10 -8.590 0.332 3.421 1.00 0.35 H new ATOM 162 N ASP A 11 -5.909 -8.151 0.837 1.00 0.29 N ATOM 163 CA ASP A 11 -5.307 -9.144 -0.027 1.00 0.31 C ATOM 164 C ASP A 11 -5.763 -8.916 -1.453 1.00 0.29 C ATOM 165 O ASP A 11 -6.934 -9.119 -1.780 1.00 0.33 O ATOM 166 CB ASP A 11 -5.684 -10.559 0.418 1.00 0.41 C ATOM 167 CG ASP A 11 -5.117 -10.917 1.772 1.00 1.11 C ATOM 168 OD1 ASP A 11 -3.973 -11.415 1.830 1.00 1.55 O ATOM 169 OD2 ASP A 11 -5.813 -10.708 2.786 1.00 1.75 O ATOM 0 H ASP A 11 -6.656 -8.507 1.433 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.223 -9.045 0.034 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -6.770 -10.648 0.449 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -5.326 -11.275 -0.322 1.00 0.41 H new ATOM 174 N LEU A 12 -4.852 -8.462 -2.291 1.00 0.27 N ATOM 175 CA LEU A 12 -5.147 -8.261 -3.692 1.00 0.28 C ATOM 176 C LEU A 12 -5.242 -9.612 -4.392 1.00 0.31 C ATOM 177 O LEU A 12 -4.478 -10.531 -4.093 1.00 0.35 O ATOM 178 CB LEU A 12 -4.087 -7.372 -4.352 1.00 0.30 C ATOM 179 CG LEU A 12 -4.357 -5.861 -4.311 1.00 0.38 C ATOM 180 CD1 LEU A 12 -5.797 -5.565 -4.684 1.00 0.84 C ATOM 181 CD2 LEU A 12 -4.023 -5.257 -2.957 1.00 0.67 C ATOM 0 H LEU A 12 -3.897 -8.225 -2.022 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.105 -7.749 -3.783 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.129 -7.563 -3.869 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -3.985 -7.675 -5.394 1.00 0.30 H new ATOM 0 HG LEU A 12 -3.699 -5.396 -5.045 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -5.968 -4.489 -4.649 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -5.995 -5.931 -5.691 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.465 -6.062 -3.980 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -4.230 -4.187 -2.975 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.631 -5.731 -2.187 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -2.968 -5.419 -2.737 1.00 0.67 H new ATOM 193 N GLN A 13 -6.198 -9.737 -5.303 1.00 0.39 N ATOM 194 CA GLN A 13 -6.478 -11.013 -5.962 1.00 0.48 C ATOM 195 C GLN A 13 -5.369 -11.428 -6.923 1.00 0.51 C ATOM 196 O GLN A 13 -5.268 -12.597 -7.292 1.00 0.61 O ATOM 197 CB GLN A 13 -7.801 -10.937 -6.714 1.00 0.66 C ATOM 198 CG GLN A 13 -9.017 -10.999 -5.811 1.00 0.90 C ATOM 199 CD GLN A 13 -10.301 -10.759 -6.570 1.00 0.94 C ATOM 200 OE1 GLN A 13 -10.911 -11.688 -7.097 1.00 1.77 O ATOM 201 NE2 GLN A 13 -10.724 -9.512 -6.621 1.00 1.12 N ATOM 0 H GLN A 13 -6.797 -8.969 -5.606 1.00 0.39 H new ATOM 0 HA GLN A 13 -6.536 -11.769 -5.179 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -7.831 -10.010 -7.287 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -7.849 -11.756 -7.431 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -9.059 -11.975 -5.327 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -8.919 -10.255 -5.020 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -10.186 -8.772 -6.170 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -11.589 -9.287 -7.112 1.00 1.12 H new ATOM 210 N ASP A 14 -4.543 -10.474 -7.323 1.00 0.54 N ATOM 211 CA ASP A 14 -3.455 -10.748 -8.253 1.00 0.71 C ATOM 212 C ASP A 14 -2.292 -11.409 -7.528 1.00 0.68 C ATOM 213 O ASP A 14 -1.486 -12.116 -8.138 1.00 0.90 O ATOM 214 CB ASP A 14 -2.981 -9.454 -8.921 1.00 0.87 C ATOM 215 CG ASP A 14 -2.216 -8.556 -7.972 1.00 1.26 C ATOM 216 OD1 ASP A 14 -2.735 -8.261 -6.880 1.00 1.58 O ATOM 217 OD2 ASP A 14 -1.094 -8.128 -8.320 1.00 1.84 O ATOM 0 H ASP A 14 -4.604 -9.502 -7.019 1.00 0.54 H new ATOM 0 HA ASP A 14 -3.826 -11.426 -9.022 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -2.347 -9.700 -9.773 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -3.844 -8.914 -9.311 1.00 0.87 H new ATOM 222 N GLY A 15 -2.228 -11.201 -6.223 1.00 0.51 N ATOM 223 CA GLY A 15 -1.133 -11.732 -5.444 1.00 0.60 C ATOM 224 C GLY A 15 -0.394 -10.647 -4.692 1.00 0.50 C ATOM 225 O GLY A 15 0.620 -10.904 -4.043 1.00 0.68 O ATOM 0 H GLY A 15 -2.917 -10.672 -5.689 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -1.515 -12.468 -4.736 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -0.439 -12.254 -6.103 1.00 0.60 H new ATOM 229 N SER A 16 -0.888 -9.424 -4.797 1.00 0.37 N ATOM 230 CA SER A 16 -0.306 -8.314 -4.072 1.00 0.31 C ATOM 231 C SER A 16 -1.052 -8.080 -2.762 1.00 0.23 C ATOM 232 O SER A 16 -2.042 -8.749 -2.470 1.00 0.26 O ATOM 233 CB SER A 16 -0.331 -7.051 -4.934 1.00 0.41 C ATOM 234 OG SER A 16 0.314 -7.277 -6.179 1.00 0.91 O ATOM 0 H SER A 16 -1.690 -9.178 -5.377 1.00 0.37 H new ATOM 0 HA SER A 16 0.730 -8.557 -3.837 1.00 0.31 H new ATOM 0 HB2 SER A 16 -1.362 -6.742 -5.104 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.163 -6.235 -4.406 1.00 0.41 H new ATOM 0 HG SER A 16 -0.360 -7.426 -6.874 1.00 0.91 H new ATOM 240 N LYS A 17 -0.561 -7.145 -1.965 1.00 0.21 N ATOM 241 CA LYS A 17 -1.197 -6.791 -0.711 1.00 0.22 C ATOM 242 C LYS A 17 -0.932 -5.333 -0.403 1.00 0.28 C ATOM 243 O LYS A 17 0.207 -4.880 -0.438 1.00 0.52 O ATOM 244 CB LYS A 17 -0.660 -7.634 0.449 1.00 0.28 C ATOM 245 CG LYS A 17 -1.123 -9.084 0.469 1.00 0.66 C ATOM 246 CD LYS A 17 -0.472 -9.853 1.611 1.00 0.84 C ATOM 247 CE LYS A 17 -0.999 -9.412 2.968 1.00 1.06 C ATOM 248 NZ LYS A 17 -2.241 -10.135 3.356 1.00 1.30 N ATOM 0 H LYS A 17 0.285 -6.614 -2.169 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.266 -6.978 -0.818 1.00 0.22 H new ATOM 0 HB2 LYS A 17 0.429 -7.618 0.414 1.00 0.28 H new ATOM 0 HB3 LYS A 17 -0.956 -7.163 1.386 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -2.207 -9.121 0.573 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -0.878 -9.560 -0.480 1.00 0.66 H new ATOM 0 HD2 LYS A 17 -0.655 -10.920 1.480 1.00 0.84 H new ATOM 0 HD3 LYS A 17 0.608 -9.708 1.577 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -0.233 -9.580 3.725 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -1.197 -8.340 2.947 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -2.975 -9.447 3.621 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -2.575 -10.706 2.554 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -2.042 -10.758 4.165 1.00 1.30 H new ATOM 262 N VAL A 18 -1.967 -4.600 -0.079 1.00 0.20 N ATOM 263 CA VAL A 18 -1.794 -3.210 0.269 1.00 0.23 C ATOM 264 C VAL A 18 -1.885 -3.056 1.781 1.00 0.21 C ATOM 265 O VAL A 18 -2.876 -3.448 2.398 1.00 0.25 O ATOM 266 CB VAL A 18 -2.834 -2.309 -0.444 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.260 -2.702 -0.097 1.00 0.31 C ATOM 268 CG2 VAL A 18 -2.589 -0.845 -0.128 1.00 0.34 C ATOM 0 H VAL A 18 -2.929 -4.937 -0.048 1.00 0.20 H new ATOM 0 HA VAL A 18 -0.810 -2.885 -0.069 1.00 0.23 H new ATOM 0 HB VAL A 18 -2.707 -2.458 -1.516 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -4.956 -2.045 -0.618 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.438 -3.733 -0.402 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.411 -2.610 0.979 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -3.332 -0.233 -0.640 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -2.668 -0.687 0.948 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -1.592 -0.562 -0.464 1.00 0.34 H new ATOM 278 N HIS A 19 -0.837 -2.519 2.385 1.00 0.22 N ATOM 279 CA HIS A 19 -0.811 -2.373 3.829 1.00 0.22 C ATOM 280 C HIS A 19 -1.202 -0.952 4.165 1.00 0.23 C ATOM 281 O HIS A 19 -0.411 -0.024 4.033 1.00 0.31 O ATOM 282 CB HIS A 19 0.572 -2.682 4.422 1.00 0.29 C ATOM 283 CG HIS A 19 1.270 -3.867 3.815 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.793 -5.163 3.884 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.417 -3.928 3.107 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.623 -5.970 3.234 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.612 -5.243 2.755 1.00 0.39 N ATOM 0 H HIS A 19 -0.003 -2.181 1.904 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.510 -3.088 4.262 1.00 0.22 H new ATOM 0 HB2 HIS A 19 1.207 -1.804 4.302 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.462 -2.853 5.493 1.00 0.29 H new ATOM 0 HD2 HIS A 19 3.063 -3.098 2.862 1.00 0.32 H new ATOM 0 HE1 HIS A 19 1.508 -7.038 3.118 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.397 -5.599 2.210 1.00 0.39 H new ATOM 296 N VAL A 20 -2.440 -0.790 4.563 1.00 0.20 N ATOM 297 CA VAL A 20 -2.985 0.520 4.839 1.00 0.27 C ATOM 298 C VAL A 20 -2.643 0.910 6.259 1.00 0.29 C ATOM 299 O VAL A 20 -2.984 0.200 7.208 1.00 0.35 O ATOM 300 CB VAL A 20 -4.512 0.531 4.655 1.00 0.35 C ATOM 301 CG1 VAL A 20 -5.001 1.927 4.348 1.00 0.57 C ATOM 302 CG2 VAL A 20 -4.920 -0.433 3.556 1.00 0.73 C ATOM 0 H VAL A 20 -3.097 -1.557 4.705 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.551 1.234 4.139 1.00 0.27 H new ATOM 0 HB VAL A 20 -4.974 0.206 5.587 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -6.084 1.914 4.221 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -4.740 2.593 5.170 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.533 2.283 3.430 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -6.003 -0.413 3.438 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.448 -0.137 2.619 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.602 -1.442 3.820 1.00 0.73 H new ATOM 312 N PHE A 21 -1.953 2.019 6.402 1.00 0.34 N ATOM 313 CA PHE A 21 -1.456 2.420 7.696 1.00 0.41 C ATOM 314 C PHE A 21 -2.403 3.418 8.349 1.00 0.50 C ATOM 315 O PHE A 21 -3.241 4.025 7.680 1.00 0.57 O ATOM 316 CB PHE A 21 -0.069 3.046 7.560 1.00 0.46 C ATOM 317 CG PHE A 21 0.863 2.320 6.622 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.421 1.106 6.988 1.00 0.46 C ATOM 319 CD2 PHE A 21 1.161 2.834 5.365 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.254 0.423 6.124 1.00 0.50 C ATOM 321 CE2 PHE A 21 1.991 2.150 4.499 1.00 0.49 C ATOM 322 CZ PHE A 21 2.619 1.019 4.900 1.00 0.52 C ATOM 0 H PHE A 21 -1.724 2.657 5.640 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.390 1.532 8.324 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -0.182 4.074 7.214 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.393 3.090 8.546 1.00 0.46 H new ATOM 0 HD1 PHE A 21 1.202 0.689 7.960 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.738 3.780 5.062 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.622 -0.558 6.384 1.00 0.50 H new ATOM 0 HE2 PHE A 21 2.140 2.519 3.495 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.392 0.578 4.288 1.00 0.52 H new ATOM 332 N LYS A 22 -2.239 3.596 9.654 1.00 0.56 N ATOM 333 CA LYS A 22 -2.997 4.586 10.416 1.00 0.69 C ATOM 334 C LYS A 22 -2.537 5.997 10.066 1.00 0.82 C ATOM 335 O LYS A 22 -3.017 6.986 10.624 1.00 1.03 O ATOM 336 CB LYS A 22 -2.816 4.332 11.911 1.00 0.78 C ATOM 337 CG LYS A 22 -3.499 3.064 12.392 1.00 0.90 C ATOM 338 CD LYS A 22 -3.135 2.732 13.830 1.00 1.14 C ATOM 339 CE LYS A 22 -1.678 2.320 13.957 1.00 1.17 C ATOM 340 NZ LYS A 22 -1.352 1.839 15.325 1.00 1.77 N ATOM 0 H LYS A 22 -1.578 3.060 10.216 1.00 0.56 H new ATOM 0 HA LYS A 22 -4.052 4.494 10.160 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -1.751 4.270 12.136 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -3.210 5.182 12.467 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -4.580 3.180 12.309 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -3.217 2.233 11.746 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -3.325 3.598 14.463 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -3.774 1.926 14.191 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -1.459 1.534 13.235 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -1.039 3.167 13.709 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 -0.441 1.337 15.309 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 -1.289 2.650 15.972 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -2.098 1.192 15.653 1.00 1.77 H new ATOM 354 N ASP A 23 -1.599 6.070 9.139 1.00 0.84 N ATOM 355 CA ASP A 23 -1.071 7.333 8.649 1.00 1.06 C ATOM 356 C ASP A 23 -2.080 8.022 7.737 1.00 1.15 C ATOM 357 O ASP A 23 -2.083 9.243 7.604 1.00 1.40 O ATOM 358 CB ASP A 23 0.231 7.068 7.893 1.00 1.14 C ATOM 359 CG ASP A 23 0.811 8.310 7.255 1.00 1.26 C ATOM 360 OD1 ASP A 23 1.355 9.155 7.990 1.00 1.41 O ATOM 361 OD2 ASP A 23 0.692 8.457 6.018 1.00 1.83 O ATOM 0 H ASP A 23 -1.179 5.250 8.701 1.00 0.84 H new ATOM 0 HA ASP A 23 -0.877 7.993 9.494 1.00 1.06 H new ATOM 0 HB2 ASP A 23 0.963 6.644 8.580 1.00 1.14 H new ATOM 0 HB3 ASP A 23 0.050 6.321 7.120 1.00 1.14 H new ATOM 366 N GLY A 24 -2.949 7.228 7.123 1.00 1.05 N ATOM 367 CA GLY A 24 -3.947 7.780 6.230 1.00 1.21 C ATOM 368 C GLY A 24 -3.663 7.454 4.778 1.00 1.09 C ATOM 369 O GLY A 24 -4.460 7.772 3.894 1.00 1.27 O ATOM 0 H GLY A 24 -2.980 6.214 7.228 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -4.929 7.392 6.502 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -3.986 8.862 6.356 1.00 1.21 H new ATOM 373 N LYS A 25 -2.527 6.822 4.532 1.00 0.85 N ATOM 374 CA LYS A 25 -2.143 6.414 3.188 1.00 0.76 C ATOM 375 C LYS A 25 -1.891 4.916 3.176 1.00 0.55 C ATOM 376 O LYS A 25 -1.871 4.277 4.232 1.00 0.49 O ATOM 377 CB LYS A 25 -0.897 7.177 2.722 1.00 0.92 C ATOM 378 CG LYS A 25 -1.097 8.689 2.674 1.00 1.38 C ATOM 379 CD LYS A 25 0.049 9.397 1.965 1.00 1.95 C ATOM 380 CE LYS A 25 1.334 9.378 2.778 1.00 2.74 C ATOM 381 NZ LYS A 25 1.192 10.085 4.079 1.00 3.23 N ATOM 0 H LYS A 25 -1.848 6.578 5.253 1.00 0.85 H new ATOM 0 HA LYS A 25 -2.952 6.650 2.496 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -0.068 6.948 3.392 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -0.613 6.824 1.731 1.00 0.92 H new ATOM 0 HG2 LYS A 25 -2.033 8.914 2.163 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -1.188 9.074 3.690 1.00 1.38 H new ATOM 0 HD2 LYS A 25 0.225 8.921 1.001 1.00 1.95 H new ATOM 0 HD3 LYS A 25 -0.235 10.430 1.763 1.00 1.95 H new ATOM 0 HE2 LYS A 25 1.631 8.345 2.959 1.00 2.74 H new ATOM 0 HE3 LYS A 25 2.133 9.843 2.200 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 2.133 10.344 4.438 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 0.623 10.946 3.946 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 0.720 9.461 4.764 1.00 3.23 H new ATOM 395 N MET A 26 -1.693 4.357 1.998 1.00 0.53 N ATOM 396 CA MET A 26 -1.618 2.913 1.863 1.00 0.43 C ATOM 397 C MET A 26 -0.292 2.483 1.266 1.00 0.50 C ATOM 398 O MET A 26 0.112 2.970 0.215 1.00 0.90 O ATOM 399 CB MET A 26 -2.759 2.404 0.988 1.00 0.52 C ATOM 400 CG MET A 26 -4.124 2.932 1.393 1.00 0.54 C ATOM 401 SD MET A 26 -5.476 2.067 0.574 1.00 0.84 S ATOM 402 CE MET A 26 -5.014 2.298 -1.134 1.00 1.06 C ATOM 0 H MET A 26 -1.582 4.875 1.126 1.00 0.53 H new ATOM 0 HA MET A 26 -1.703 2.483 2.861 1.00 0.43 H new ATOM 0 HB2 MET A 26 -2.564 2.684 -0.047 1.00 0.52 H new ATOM 0 HB3 MET A 26 -2.775 1.315 1.026 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.239 2.838 2.473 1.00 0.54 H new ATOM 0 HG3 MET A 26 -4.182 3.995 1.157 1.00 0.54 H new ATOM 0 HE1 MET A 26 -5.907 2.486 -1.730 1.00 1.06 H new ATOM 0 HE2 MET A 26 -4.337 3.148 -1.216 1.00 1.06 H new ATOM 0 HE3 MET A 26 -4.515 1.401 -1.501 1.00 1.06 H new ATOM 412 N GLY A 27 0.368 1.557 1.941 1.00 0.39 N ATOM 413 CA GLY A 27 1.617 1.021 1.449 1.00 0.45 C ATOM 414 C GLY A 27 1.390 -0.085 0.447 1.00 0.37 C ATOM 415 O GLY A 27 1.016 -1.201 0.812 1.00 0.42 O ATOM 0 H GLY A 27 0.057 1.164 2.829 1.00 0.39 H new ATOM 0 HA2 GLY A 27 2.199 1.818 0.986 1.00 0.45 H new ATOM 0 HA3 GLY A 27 2.205 0.641 2.284 1.00 0.45 H new ATOM 419 N MET A 28 1.600 0.229 -0.814 1.00 0.45 N ATOM 420 CA MET A 28 1.366 -0.718 -1.888 1.00 0.48 C ATOM 421 C MET A 28 2.533 -1.696 -2.037 1.00 0.46 C ATOM 422 O MET A 28 3.664 -1.293 -2.306 1.00 0.57 O ATOM 423 CB MET A 28 1.126 0.033 -3.196 1.00 0.62 C ATOM 424 CG MET A 28 1.081 -0.873 -4.406 1.00 0.73 C ATOM 425 SD MET A 28 -0.545 -1.557 -4.787 1.00 0.76 S ATOM 426 CE MET A 28 -1.089 -2.238 -3.224 1.00 0.41 C ATOM 0 H MET A 28 1.935 1.141 -1.124 1.00 0.45 H new ATOM 0 HA MET A 28 0.479 -1.302 -1.641 1.00 0.48 H new ATOM 0 HB2 MET A 28 0.186 0.580 -3.125 1.00 0.62 H new ATOM 0 HB3 MET A 28 1.916 0.772 -3.333 1.00 0.62 H new ATOM 0 HG2 MET A 28 1.436 -0.315 -5.272 1.00 0.73 H new ATOM 0 HG3 MET A 28 1.778 -1.697 -4.250 1.00 0.73 H new ATOM 0 HE1 MET A 28 -1.988 -2.835 -3.380 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.303 -2.868 -2.808 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.308 -1.426 -2.530 1.00 0.41 H new ATOM 436 N GLU A 29 2.238 -2.982 -1.879 1.00 0.41 N ATOM 437 CA GLU A 29 3.248 -4.029 -1.918 1.00 0.45 C ATOM 438 C GLU A 29 2.627 -5.276 -2.536 1.00 0.50 C ATOM 439 O GLU A 29 1.423 -5.311 -2.782 1.00 0.80 O ATOM 440 CB GLU A 29 3.700 -4.326 -0.482 1.00 0.52 C ATOM 441 CG GLU A 29 4.933 -5.190 -0.348 1.00 0.90 C ATOM 442 CD GLU A 29 5.364 -5.314 1.100 1.00 1.66 C ATOM 443 OE1 GLU A 29 4.822 -6.182 1.816 1.00 2.22 O ATOM 444 OE2 GLU A 29 6.235 -4.538 1.537 1.00 2.06 O ATOM 0 H GLU A 29 1.291 -3.326 -1.720 1.00 0.41 H new ATOM 0 HA GLU A 29 4.108 -3.718 -2.511 1.00 0.45 H new ATOM 0 HB2 GLU A 29 3.886 -3.379 0.024 1.00 0.52 H new ATOM 0 HB3 GLU A 29 2.879 -4.813 0.044 1.00 0.52 H new ATOM 0 HG2 GLU A 29 4.732 -6.181 -0.756 1.00 0.90 H new ATOM 0 HG3 GLU A 29 5.745 -4.762 -0.936 1.00 0.90 H new ATOM 451 N ASN A 30 3.426 -6.289 -2.819 1.00 0.49 N ATOM 452 CA ASN A 30 2.869 -7.585 -3.160 1.00 0.57 C ATOM 453 C ASN A 30 2.869 -8.433 -1.903 1.00 0.57 C ATOM 454 O ASN A 30 3.443 -8.033 -0.892 1.00 0.72 O ATOM 455 CB ASN A 30 3.625 -8.276 -4.304 1.00 0.74 C ATOM 456 CG ASN A 30 5.030 -8.695 -3.935 1.00 0.87 C ATOM 457 OD1 ASN A 30 5.243 -9.761 -3.373 1.00 1.56 O ATOM 458 ND2 ASN A 30 5.999 -7.872 -4.276 1.00 1.08 N ATOM 0 H ASN A 30 4.445 -6.242 -2.820 1.00 0.49 H new ATOM 0 HA ASN A 30 1.853 -7.450 -3.530 1.00 0.57 H new ATOM 0 HB2 ASN A 30 3.064 -9.155 -4.620 1.00 0.74 H new ATOM 0 HB3 ASN A 30 3.669 -7.601 -5.159 1.00 0.74 H new ATOM 0 HD21 ASN A 30 6.969 -8.114 -4.073 1.00 1.08 H new ATOM 0 HD22 ASN A 30 5.780 -6.992 -4.743 1.00 1.08 H new ATOM 465 N LYS A 31 2.237 -9.592 -1.948 1.00 0.60 N ATOM 466 CA LYS A 31 2.024 -10.374 -0.737 1.00 0.67 C ATOM 467 C LYS A 31 3.351 -10.855 -0.135 1.00 0.81 C ATOM 468 O LYS A 31 3.413 -11.217 1.039 1.00 0.99 O ATOM 469 CB LYS A 31 1.085 -11.557 -1.033 1.00 0.82 C ATOM 470 CG LYS A 31 1.793 -12.843 -1.416 1.00 0.89 C ATOM 471 CD LYS A 31 2.074 -13.691 -0.189 1.00 1.58 C ATOM 472 CE LYS A 31 0.901 -14.587 0.150 1.00 2.00 C ATOM 473 NZ LYS A 31 1.153 -15.394 1.372 1.00 2.72 N ATOM 0 H LYS A 31 1.864 -10.012 -2.800 1.00 0.60 H new ATOM 0 HA LYS A 31 1.552 -9.732 0.006 1.00 0.67 H new ATOM 0 HB2 LYS A 31 0.469 -11.744 -0.153 1.00 0.82 H new ATOM 0 HB3 LYS A 31 0.410 -11.275 -1.841 1.00 0.82 H new ATOM 0 HG2 LYS A 31 1.179 -13.406 -2.119 1.00 0.89 H new ATOM 0 HG3 LYS A 31 2.729 -12.610 -1.925 1.00 0.89 H new ATOM 0 HD2 LYS A 31 2.960 -14.301 -0.363 1.00 1.58 H new ATOM 0 HD3 LYS A 31 2.295 -13.043 0.659 1.00 1.58 H new ATOM 0 HE2 LYS A 31 0.009 -13.977 0.295 1.00 2.00 H new ATOM 0 HE3 LYS A 31 0.699 -15.253 -0.689 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 0.326 -15.993 1.569 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 1.989 -15.995 1.225 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 1.321 -14.759 2.179 1.00 2.72 H new ATOM 487 N PHE A 32 4.410 -10.845 -0.936 1.00 0.88 N ATOM 488 CA PHE A 32 5.701 -11.364 -0.505 1.00 1.15 C ATOM 489 C PHE A 32 6.597 -10.258 0.047 1.00 1.25 C ATOM 490 O PHE A 32 7.688 -10.533 0.554 1.00 1.58 O ATOM 491 CB PHE A 32 6.399 -12.071 -1.670 1.00 1.33 C ATOM 492 CG PHE A 32 5.568 -13.166 -2.273 1.00 1.42 C ATOM 493 CD1 PHE A 32 5.463 -14.398 -1.646 1.00 1.57 C ATOM 494 CD2 PHE A 32 4.877 -12.956 -3.456 1.00 1.55 C ATOM 495 CE1 PHE A 32 4.686 -15.402 -2.189 1.00 1.72 C ATOM 496 CE2 PHE A 32 4.095 -13.957 -4.002 1.00 1.79 C ATOM 497 CZ PHE A 32 4.000 -15.181 -3.368 1.00 1.84 C ATOM 0 H PHE A 32 4.399 -10.482 -1.889 1.00 0.88 H new ATOM 0 HA PHE A 32 5.520 -12.079 0.298 1.00 1.15 H new ATOM 0 HB2 PHE A 32 6.640 -11.339 -2.441 1.00 1.33 H new ATOM 0 HB3 PHE A 32 7.343 -12.489 -1.321 1.00 1.33 H new ATOM 0 HD1 PHE A 32 5.995 -14.574 -0.723 1.00 1.57 H new ATOM 0 HD2 PHE A 32 4.950 -12.002 -3.956 1.00 1.55 H new ATOM 0 HE1 PHE A 32 4.615 -16.359 -1.693 1.00 1.72 H new ATOM 0 HE2 PHE A 32 3.559 -13.782 -4.923 1.00 1.79 H new ATOM 0 HZ PHE A 32 3.390 -15.964 -3.794 1.00 1.84 H new ATOM 507 N GLY A 33 6.143 -9.012 -0.042 1.00 1.02 N ATOM 508 CA GLY A 33 6.933 -7.905 0.461 1.00 1.13 C ATOM 509 C GLY A 33 8.144 -7.606 -0.397 1.00 1.18 C ATOM 510 O GLY A 33 9.197 -7.228 0.108 1.00 1.33 O ATOM 0 H GLY A 33 5.246 -8.750 -0.452 1.00 1.02 H new ATOM 0 HA2 GLY A 33 6.306 -7.015 0.519 1.00 1.13 H new ATOM 0 HA3 GLY A 33 7.260 -8.131 1.476 1.00 1.13 H new ATOM 514 N LYS A 34 7.996 -7.788 -1.698 1.00 1.09 N ATOM 515 CA LYS A 34 9.064 -7.470 -2.635 1.00 1.16 C ATOM 516 C LYS A 34 8.771 -6.135 -3.317 1.00 1.09 C ATOM 517 O LYS A 34 7.626 -5.679 -3.332 1.00 1.06 O ATOM 518 CB LYS A 34 9.213 -8.593 -3.672 1.00 1.21 C ATOM 519 CG LYS A 34 10.395 -8.425 -4.620 1.00 1.70 C ATOM 520 CD LYS A 34 11.722 -8.370 -3.875 1.00 1.87 C ATOM 521 CE LYS A 34 12.033 -9.682 -3.171 1.00 1.99 C ATOM 522 NZ LYS A 34 13.355 -9.639 -2.487 1.00 2.39 N ATOM 0 H LYS A 34 7.148 -8.154 -2.131 1.00 1.09 H new ATOM 0 HA LYS A 34 10.005 -7.384 -2.092 1.00 1.16 H new ATOM 0 HB2 LYS A 34 9.316 -9.543 -3.148 1.00 1.21 H new ATOM 0 HB3 LYS A 34 8.297 -8.651 -4.260 1.00 1.21 H new ATOM 0 HG2 LYS A 34 10.411 -9.253 -5.329 1.00 1.70 H new ATOM 0 HG3 LYS A 34 10.267 -7.511 -5.200 1.00 1.70 H new ATOM 0 HD2 LYS A 34 12.523 -8.136 -4.577 1.00 1.87 H new ATOM 0 HD3 LYS A 34 11.694 -7.563 -3.143 1.00 1.87 H new ATOM 0 HE2 LYS A 34 11.252 -9.898 -2.441 1.00 1.99 H new ATOM 0 HE3 LYS A 34 12.025 -10.495 -3.897 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 13.533 -10.550 -2.018 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 14.102 -9.458 -3.187 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 13.354 -8.879 -1.777 1.00 2.39 H new ATOM 536 N SER A 35 9.806 -5.517 -3.865 1.00 1.24 N ATOM 537 CA SER A 35 9.680 -4.228 -4.530 1.00 1.24 C ATOM 538 C SER A 35 8.723 -4.321 -5.719 1.00 1.03 C ATOM 539 O SER A 35 8.941 -5.102 -6.646 1.00 1.11 O ATOM 540 CB SER A 35 11.062 -3.770 -5.000 1.00 1.52 C ATOM 541 OG SER A 35 12.040 -4.038 -4.007 1.00 2.05 O ATOM 0 H SER A 35 10.754 -5.893 -3.862 1.00 1.24 H new ATOM 0 HA SER A 35 9.272 -3.503 -3.826 1.00 1.24 H new ATOM 0 HB2 SER A 35 11.326 -4.282 -5.926 1.00 1.52 H new ATOM 0 HB3 SER A 35 11.042 -2.703 -5.220 1.00 1.52 H new ATOM 0 HG SER A 35 12.918 -3.741 -4.324 1.00 2.05 H new ATOM 547 N MET A 36 7.661 -3.535 -5.673 1.00 0.86 N ATOM 548 CA MET A 36 6.665 -3.522 -6.734 1.00 0.70 C ATOM 549 C MET A 36 6.353 -2.081 -7.114 1.00 0.69 C ATOM 550 O MET A 36 6.763 -1.156 -6.413 1.00 0.94 O ATOM 551 CB MET A 36 5.397 -4.248 -6.279 1.00 0.58 C ATOM 552 CG MET A 36 4.629 -3.508 -5.197 1.00 0.87 C ATOM 553 SD MET A 36 3.124 -2.748 -5.825 1.00 0.90 S ATOM 554 CE MET A 36 1.979 -4.123 -5.735 1.00 0.45 C ATOM 0 H MET A 36 7.464 -2.892 -4.906 1.00 0.86 H new ATOM 0 HA MET A 36 7.058 -4.043 -7.607 1.00 0.70 H new ATOM 0 HB2 MET A 36 4.745 -4.396 -7.139 1.00 0.58 H new ATOM 0 HB3 MET A 36 5.667 -5.237 -5.909 1.00 0.58 H new ATOM 0 HG2 MET A 36 4.376 -4.202 -4.395 1.00 0.87 H new ATOM 0 HG3 MET A 36 5.268 -2.739 -4.763 1.00 0.87 H new ATOM 0 HE1 MET A 36 1.464 -4.231 -6.690 1.00 0.45 H new ATOM 0 HE2 MET A 36 2.527 -5.039 -5.512 1.00 0.45 H new ATOM 0 HE3 MET A 36 1.248 -3.937 -4.948 1.00 0.45 H new ATOM 564 N ASN A 37 5.637 -1.886 -8.215 1.00 0.61 N ATOM 565 CA ASN A 37 5.405 -0.543 -8.733 1.00 0.63 C ATOM 566 C ASN A 37 3.957 -0.343 -9.163 1.00 0.51 C ATOM 567 O ASN A 37 3.492 -0.968 -10.117 1.00 0.64 O ATOM 568 CB ASN A 37 6.322 -0.265 -9.934 1.00 0.87 C ATOM 569 CG ASN A 37 7.794 -0.376 -9.588 1.00 1.13 C ATOM 570 OD1 ASN A 37 8.425 0.602 -9.187 1.00 1.92 O ATOM 571 ND2 ASN A 37 8.353 -1.561 -9.761 1.00 1.15 N ATOM 0 H ASN A 37 5.210 -2.633 -8.762 1.00 0.61 H new ATOM 0 HA ASN A 37 5.627 0.152 -7.924 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.088 -0.967 -10.734 1.00 0.87 H new ATOM 0 HB3 ASN A 37 6.118 0.735 -10.317 1.00 0.87 H new ATOM 0 HD21 ASN A 37 9.344 -1.691 -9.560 1.00 1.15 H new ATOM 0 HD22 ASN A 37 7.793 -2.345 -10.095 1.00 1.15 H new ATOM 578 N MET A 38 3.246 0.532 -8.462 1.00 0.50 N ATOM 579 CA MET A 38 1.925 0.961 -8.907 1.00 0.52 C ATOM 580 C MET A 38 1.754 2.461 -8.732 1.00 0.58 C ATOM 581 O MET A 38 1.969 2.998 -7.646 1.00 0.63 O ATOM 582 CB MET A 38 0.781 0.236 -8.182 1.00 0.54 C ATOM 583 CG MET A 38 -0.579 0.847 -8.515 1.00 0.74 C ATOM 584 SD MET A 38 -2.004 -0.036 -7.839 1.00 0.73 S ATOM 585 CE MET A 38 -1.698 -1.701 -8.432 1.00 0.76 C ATOM 0 H MET A 38 3.559 0.956 -7.589 1.00 0.50 H new ATOM 0 HA MET A 38 1.868 0.699 -9.964 1.00 0.52 H new ATOM 0 HB2 MET A 38 0.784 -0.818 -8.461 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.946 0.282 -7.106 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.599 1.873 -8.147 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.682 0.896 -9.599 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.623 -2.276 -8.396 1.00 0.76 H new ATOM 0 HE2 MET A 38 -1.336 -1.661 -9.459 1.00 0.76 H new ATOM 0 HE3 MET A 38 -0.949 -2.180 -7.802 1.00 0.76 H new ATOM 595 N PRO A 39 1.381 3.147 -9.815 1.00 0.67 N ATOM 596 CA PRO A 39 1.007 4.556 -9.791 1.00 0.79 C ATOM 597 C PRO A 39 -0.455 4.717 -9.388 1.00 0.70 C ATOM 598 O PRO A 39 -1.034 3.832 -8.752 1.00 0.79 O ATOM 599 CB PRO A 39 1.227 5.011 -11.246 1.00 0.99 C ATOM 600 CG PRO A 39 1.699 3.799 -11.996 1.00 1.06 C ATOM 601 CD PRO A 39 1.309 2.612 -11.172 1.00 0.75 C ATOM 0 HA PRO A 39 1.584 5.139 -9.073 1.00 0.79 H new ATOM 0 HB2 PRO A 39 0.304 5.400 -11.676 1.00 0.99 H new ATOM 0 HB3 PRO A 39 1.965 5.812 -11.296 1.00 0.99 H new ATOM 0 HG2 PRO A 39 1.242 3.752 -12.985 1.00 1.06 H new ATOM 0 HG3 PRO A 39 2.778 3.831 -12.145 1.00 1.06 H new ATOM 0 HD2 PRO A 39 0.308 2.256 -11.418 1.00 0.75 H new ATOM 0 HD3 PRO A 39 1.990 1.773 -11.317 1.00 0.75 H new ATOM 609 N GLU A 40 -1.063 5.827 -9.759 1.00 0.75 N ATOM 610 CA GLU A 40 -2.463 6.038 -9.445 1.00 0.81 C ATOM 611 C GLU A 40 -3.348 5.560 -10.594 1.00 0.68 C ATOM 612 O GLU A 40 -2.871 5.335 -11.709 1.00 0.79 O ATOM 613 CB GLU A 40 -2.744 7.515 -9.155 1.00 1.09 C ATOM 614 CG GLU A 40 -2.454 8.441 -10.322 1.00 1.50 C ATOM 615 CD GLU A 40 -3.131 9.786 -10.163 1.00 2.02 C ATOM 616 OE1 GLU A 40 -2.530 10.698 -9.558 1.00 2.41 O ATOM 617 OE2 GLU A 40 -4.279 9.933 -10.630 1.00 2.58 O ATOM 0 H GLU A 40 -0.617 6.588 -10.272 1.00 0.75 H new ATOM 0 HA GLU A 40 -2.695 5.458 -8.552 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -3.790 7.625 -8.868 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -2.145 7.827 -8.300 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -1.377 8.586 -10.411 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -2.790 7.973 -11.248 1.00 1.50 H new ATOM 624 N GLY A 41 -4.623 5.356 -10.298 1.00 0.68 N ATOM 625 CA GLY A 41 -5.599 5.076 -11.337 1.00 0.66 C ATOM 626 C GLY A 41 -5.751 3.597 -11.582 1.00 0.58 C ATOM 627 O GLY A 41 -6.382 3.168 -12.549 1.00 0.76 O ATOM 0 H GLY A 41 -5.003 5.379 -9.352 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -6.563 5.498 -11.053 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -5.296 5.568 -12.261 1.00 0.66 H new ATOM 631 N LYS A 42 -5.167 2.816 -10.695 1.00 0.50 N ATOM 632 CA LYS A 42 -5.178 1.374 -10.832 1.00 0.47 C ATOM 633 C LYS A 42 -6.276 0.761 -9.982 1.00 0.40 C ATOM 634 O LYS A 42 -6.421 1.091 -8.800 1.00 0.43 O ATOM 635 CB LYS A 42 -3.826 0.807 -10.424 1.00 0.58 C ATOM 636 CG LYS A 42 -2.661 1.429 -11.173 1.00 0.78 C ATOM 637 CD LYS A 42 -2.637 1.016 -12.632 1.00 1.21 C ATOM 638 CE LYS A 42 -1.640 1.843 -13.423 1.00 1.43 C ATOM 639 NZ LYS A 42 -2.077 3.258 -13.576 1.00 2.29 N ATOM 0 H LYS A 42 -4.677 3.158 -9.868 1.00 0.50 H new ATOM 0 HA LYS A 42 -5.373 1.126 -11.875 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -3.684 0.960 -9.354 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -3.825 -0.270 -10.595 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -2.725 2.515 -11.105 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.726 1.134 -10.697 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -2.379 -0.040 -12.709 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -3.632 1.133 -13.062 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -0.671 1.816 -12.924 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -1.503 1.398 -14.409 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -1.480 3.731 -14.284 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -3.069 3.283 -13.887 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -1.988 3.750 -12.664 1.00 2.29 H new ATOM 653 N VAL A 43 -7.050 -0.120 -10.596 1.00 0.42 N ATOM 654 CA VAL A 43 -8.128 -0.808 -9.913 1.00 0.41 C ATOM 655 C VAL A 43 -7.587 -1.937 -9.038 1.00 0.39 C ATOM 656 O VAL A 43 -7.214 -2.999 -9.533 1.00 0.54 O ATOM 657 CB VAL A 43 -9.148 -1.380 -10.920 1.00 0.46 C ATOM 658 CG1 VAL A 43 -10.268 -2.114 -10.199 1.00 0.50 C ATOM 659 CG2 VAL A 43 -9.716 -0.268 -11.793 1.00 0.51 C ATOM 0 H VAL A 43 -6.947 -0.376 -11.578 1.00 0.42 H new ATOM 0 HA VAL A 43 -8.631 -0.077 -9.279 1.00 0.41 H new ATOM 0 HB VAL A 43 -8.630 -2.094 -11.560 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -10.974 -2.508 -10.930 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -9.850 -2.936 -9.619 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -10.784 -1.424 -9.531 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -10.434 -0.689 -12.497 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -10.215 0.469 -11.164 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -8.907 0.212 -12.343 1.00 0.51 H new ATOM 669 N MET A 44 -7.517 -1.683 -7.739 1.00 0.31 N ATOM 670 CA MET A 44 -7.104 -2.697 -6.787 1.00 0.31 C ATOM 671 C MET A 44 -8.327 -3.381 -6.214 1.00 0.29 C ATOM 672 O MET A 44 -9.026 -2.819 -5.374 1.00 0.40 O ATOM 673 CB MET A 44 -6.284 -2.073 -5.657 1.00 0.39 C ATOM 674 CG MET A 44 -5.010 -1.395 -6.125 1.00 0.49 C ATOM 675 SD MET A 44 -4.081 -0.650 -4.774 1.00 0.59 S ATOM 676 CE MET A 44 -5.137 0.710 -4.317 1.00 0.69 C ATOM 0 H MET A 44 -7.742 -0.780 -7.322 1.00 0.31 H new ATOM 0 HA MET A 44 -6.482 -3.429 -7.302 1.00 0.31 H new ATOM 0 HB2 MET A 44 -6.901 -1.343 -5.133 1.00 0.39 H new ATOM 0 HB3 MET A 44 -6.027 -2.849 -4.936 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.381 -2.125 -6.634 1.00 0.49 H new ATOM 0 HG3 MET A 44 -5.260 -0.626 -6.856 1.00 0.49 H new ATOM 0 HE1 MET A 44 -4.530 1.526 -3.925 1.00 0.69 H new ATOM 0 HE2 MET A 44 -5.686 1.055 -5.193 1.00 0.69 H new ATOM 0 HE3 MET A 44 -5.842 0.382 -3.553 1.00 0.69 H new ATOM 686 N GLU A 45 -8.593 -4.586 -6.676 1.00 0.32 N ATOM 687 CA GLU A 45 -9.775 -5.307 -6.248 1.00 0.29 C ATOM 688 C GLU A 45 -9.418 -6.331 -5.178 1.00 0.27 C ATOM 689 O GLU A 45 -8.691 -7.296 -5.432 1.00 0.35 O ATOM 690 CB GLU A 45 -10.442 -5.970 -7.445 1.00 0.39 C ATOM 691 CG GLU A 45 -11.799 -6.576 -7.138 1.00 0.39 C ATOM 692 CD GLU A 45 -12.391 -7.303 -8.329 1.00 0.52 C ATOM 693 OE1 GLU A 45 -12.619 -6.663 -9.375 1.00 0.75 O ATOM 694 OE2 GLU A 45 -12.630 -8.523 -8.225 1.00 0.73 O ATOM 0 H GLU A 45 -8.009 -5.086 -7.346 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.482 -4.602 -5.810 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -10.556 -5.232 -8.239 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -9.785 -6.751 -7.828 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.703 -7.270 -6.303 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.482 -5.788 -6.821 1.00 0.39 H new ATOM 701 N THR A 46 -9.932 -6.096 -3.983 1.00 0.22 N ATOM 702 CA THR A 46 -9.638 -6.932 -2.826 1.00 0.26 C ATOM 703 C THR A 46 -10.313 -8.295 -2.959 1.00 0.31 C ATOM 704 O THR A 46 -11.093 -8.520 -3.884 1.00 0.31 O ATOM 705 CB THR A 46 -10.110 -6.255 -1.521 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.540 -6.309 -1.431 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.658 -4.802 -1.479 1.00 0.33 C ATOM 0 H THR A 46 -10.565 -5.321 -3.785 1.00 0.22 H new ATOM 0 HA THR A 46 -8.557 -7.068 -2.785 1.00 0.26 H new ATOM 0 HB THR A 46 -9.670 -6.789 -0.679 1.00 0.32 H new ATOM 0 HG1 THR A 46 -11.839 -5.784 -0.660 1.00 0.37 H new ATOM 0 HG21 THR A 46 -10.000 -4.341 -0.552 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.570 -4.758 -1.526 1.00 0.33 H new ATOM 0 HG23 THR A 46 -10.080 -4.265 -2.328 1.00 0.33 H new ATOM 715 N ARG A 47 -10.031 -9.195 -2.021 1.00 0.46 N ATOM 716 CA ARG A 47 -10.618 -10.536 -2.034 1.00 0.55 C ATOM 717 C ARG A 47 -12.139 -10.488 -1.896 1.00 0.48 C ATOM 718 O ARG A 47 -12.827 -11.453 -2.227 1.00 0.53 O ATOM 719 CB ARG A 47 -10.023 -11.390 -0.912 1.00 0.82 C ATOM 720 CG ARG A 47 -8.542 -11.682 -1.087 1.00 1.00 C ATOM 721 CD ARG A 47 -8.270 -12.439 -2.374 1.00 0.98 C ATOM 722 NE ARG A 47 -6.844 -12.687 -2.581 1.00 1.56 N ATOM 723 CZ ARG A 47 -6.352 -13.851 -2.999 1.00 2.17 C ATOM 724 NH1 ARG A 47 -7.169 -14.870 -3.247 1.00 2.46 N ATOM 725 NH2 ARG A 47 -5.046 -13.999 -3.172 1.00 3.05 N ATOM 0 H ARG A 47 -9.398 -9.022 -1.240 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.380 -10.987 -2.997 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -10.174 -10.880 0.040 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -10.566 -12.333 -0.858 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -7.984 -10.746 -1.090 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -8.183 -12.265 -0.239 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -8.803 -13.390 -2.353 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -8.664 -11.871 -3.217 1.00 0.98 H new ATOM 0 HE ARG A 47 -6.190 -11.926 -2.395 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -8.175 -14.761 -3.117 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -6.790 -15.761 -3.567 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -4.415 -13.220 -2.985 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -4.672 -14.892 -3.492 1.00 3.05 H new ATOM 739 N ASP A 48 -12.660 -9.359 -1.427 1.00 0.45 N ATOM 740 CA ASP A 48 -14.097 -9.200 -1.241 1.00 0.50 C ATOM 741 C ASP A 48 -14.747 -8.742 -2.546 1.00 0.41 C ATOM 742 O ASP A 48 -15.967 -8.737 -2.685 1.00 0.54 O ATOM 743 CB ASP A 48 -14.366 -8.184 -0.120 1.00 0.63 C ATOM 744 CG ASP A 48 -15.843 -8.008 0.189 1.00 1.33 C ATOM 745 OD1 ASP A 48 -16.408 -8.844 0.925 1.00 1.66 O ATOM 746 OD2 ASP A 48 -16.451 -7.041 -0.314 1.00 2.02 O ATOM 0 H ASP A 48 -12.108 -8.541 -1.169 1.00 0.45 H new ATOM 0 HA ASP A 48 -14.531 -10.159 -0.957 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -13.848 -8.505 0.784 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -13.944 -7.220 -0.404 1.00 0.63 H new ATOM 751 N GLY A 49 -13.914 -8.392 -3.516 1.00 0.30 N ATOM 752 CA GLY A 49 -14.413 -7.840 -4.757 1.00 0.34 C ATOM 753 C GLY A 49 -14.520 -6.334 -4.681 1.00 0.33 C ATOM 754 O GLY A 49 -15.320 -5.719 -5.382 1.00 0.46 O ATOM 0 H GLY A 49 -12.899 -8.481 -3.464 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -13.749 -8.119 -5.575 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.391 -8.266 -4.980 1.00 0.34 H new ATOM 758 N THR A 50 -13.703 -5.744 -3.823 1.00 0.27 N ATOM 759 CA THR A 50 -13.739 -4.313 -3.586 1.00 0.30 C ATOM 760 C THR A 50 -12.715 -3.608 -4.455 1.00 0.27 C ATOM 761 O THR A 50 -11.514 -3.824 -4.304 1.00 0.27 O ATOM 762 CB THR A 50 -13.442 -4.002 -2.109 1.00 0.34 C ATOM 763 OG1 THR A 50 -14.231 -4.852 -1.263 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.735 -2.546 -1.784 1.00 0.41 C ATOM 0 H THR A 50 -13.001 -6.241 -3.275 1.00 0.27 H new ATOM 0 HA THR A 50 -14.738 -3.956 -3.836 1.00 0.30 H new ATOM 0 HB THR A 50 -12.383 -4.187 -1.931 1.00 0.34 H new ATOM 0 HG1 THR A 50 -14.036 -4.650 -0.324 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.516 -2.356 -0.733 1.00 0.41 H new ATOM 0 HG22 THR A 50 -13.114 -1.902 -2.406 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.786 -2.334 -1.979 1.00 0.41 H new ATOM 772 N LYS A 51 -13.191 -2.771 -5.358 1.00 0.30 N ATOM 773 CA LYS A 51 -12.323 -2.075 -6.276 1.00 0.32 C ATOM 774 C LYS A 51 -11.883 -0.740 -5.708 1.00 0.32 C ATOM 775 O LYS A 51 -12.653 0.220 -5.665 1.00 0.41 O ATOM 776 CB LYS A 51 -13.034 -1.868 -7.600 1.00 0.41 C ATOM 777 CG LYS A 51 -13.151 -3.135 -8.422 1.00 0.58 C ATOM 778 CD LYS A 51 -13.835 -2.875 -9.749 1.00 0.63 C ATOM 779 CE LYS A 51 -13.947 -4.154 -10.560 1.00 0.91 C ATOM 780 NZ LYS A 51 -14.798 -3.988 -11.767 1.00 1.29 N ATOM 0 H LYS A 51 -14.182 -2.559 -5.472 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.433 -2.685 -6.434 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -14.032 -1.473 -7.411 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -12.498 -1.116 -8.179 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -12.158 -3.549 -8.598 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -13.713 -3.883 -7.862 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -14.828 -2.461 -9.576 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -13.273 -2.130 -10.313 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -12.951 -4.477 -10.863 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -14.361 -4.943 -9.933 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -14.843 -4.888 -12.286 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -15.757 -3.706 -11.480 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -14.390 -3.254 -12.381 1.00 1.29 H new ATOM 794 N ILE A 52 -10.643 -0.694 -5.262 1.00 0.28 N ATOM 795 CA ILE A 52 -10.075 0.512 -4.699 1.00 0.30 C ATOM 796 C ILE A 52 -9.052 1.111 -5.656 1.00 0.28 C ATOM 797 O ILE A 52 -8.034 0.495 -5.958 1.00 0.34 O ATOM 798 CB ILE A 52 -9.409 0.222 -3.336 1.00 0.34 C ATOM 799 CG1 ILE A 52 -10.439 -0.368 -2.366 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.788 1.484 -2.757 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.857 -0.797 -1.038 1.00 0.44 C ATOM 0 H ILE A 52 -10.004 -1.489 -5.280 1.00 0.28 H new ATOM 0 HA ILE A 52 -10.883 1.227 -4.546 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.611 -0.505 -3.486 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -11.220 0.371 -2.187 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -10.916 -1.228 -2.837 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -8.325 1.254 -1.797 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -8.031 1.865 -3.443 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.562 2.238 -2.615 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.648 -1.203 -0.408 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -9.097 -1.560 -1.203 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -9.406 0.063 -0.544 1.00 0.44 H new ATOM 813 N ILE A 53 -9.339 2.303 -6.148 1.00 0.38 N ATOM 814 CA ILE A 53 -8.433 2.984 -7.059 1.00 0.40 C ATOM 815 C ILE A 53 -7.330 3.683 -6.277 1.00 0.43 C ATOM 816 O ILE A 53 -7.597 4.505 -5.398 1.00 0.56 O ATOM 817 CB ILE A 53 -9.172 4.009 -7.959 1.00 0.50 C ATOM 818 CG1 ILE A 53 -10.032 3.302 -9.017 1.00 0.61 C ATOM 819 CG2 ILE A 53 -8.187 4.952 -8.635 1.00 0.61 C ATOM 820 CD1 ILE A 53 -11.304 2.681 -8.476 1.00 0.85 C ATOM 0 H ILE A 53 -10.191 2.820 -5.933 1.00 0.38 H new ATOM 0 HA ILE A 53 -7.997 2.226 -7.710 1.00 0.40 H new ATOM 0 HB ILE A 53 -9.829 4.593 -7.315 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.295 4.020 -9.794 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -9.435 2.523 -9.492 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -8.731 5.660 -9.260 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.624 5.496 -7.876 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.499 4.377 -9.254 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -11.850 2.203 -9.289 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -11.053 1.936 -7.721 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -11.925 3.456 -8.028 1.00 0.85 H new ATOM 832 N MET A 54 -6.092 3.327 -6.585 1.00 0.45 N ATOM 833 CA MET A 54 -4.948 3.959 -5.952 1.00 0.56 C ATOM 834 C MET A 54 -4.783 5.363 -6.513 1.00 0.57 C ATOM 835 O MET A 54 -4.895 5.558 -7.714 1.00 0.87 O ATOM 836 CB MET A 54 -3.673 3.135 -6.182 1.00 0.68 C ATOM 837 CG MET A 54 -2.576 3.473 -5.179 1.00 0.74 C ATOM 838 SD MET A 54 -1.419 2.127 -4.782 1.00 0.72 S ATOM 839 CE MET A 54 -1.442 2.190 -2.991 1.00 0.88 C ATOM 0 H MET A 54 -5.856 2.606 -7.267 1.00 0.45 H new ATOM 0 HA MET A 54 -5.118 4.014 -4.877 1.00 0.56 H new ATOM 0 HB2 MET A 54 -3.912 2.074 -6.112 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.305 3.313 -7.193 1.00 0.68 H new ATOM 0 HG2 MET A 54 -2.003 4.316 -5.567 1.00 0.74 H new ATOM 0 HG3 MET A 54 -3.047 3.806 -4.254 1.00 0.74 H new ATOM 0 HE1 MET A 54 -0.444 2.426 -2.622 1.00 0.88 H new ATOM 0 HE2 MET A 54 -2.141 2.959 -2.663 1.00 0.88 H new ATOM 0 HE3 MET A 54 -1.755 1.223 -2.597 1.00 0.88 H new ATOM 849 N LYS A 55 -4.549 6.337 -5.649 1.00 0.71 N ATOM 850 CA LYS A 55 -4.426 7.725 -6.081 1.00 0.78 C ATOM 851 C LYS A 55 -3.272 8.407 -5.363 1.00 1.43 C ATOM 852 O LYS A 55 -2.627 7.803 -4.504 1.00 2.27 O ATOM 853 CB LYS A 55 -5.732 8.484 -5.822 1.00 1.18 C ATOM 854 CG LYS A 55 -6.894 8.039 -6.699 1.00 1.66 C ATOM 855 CD LYS A 55 -6.726 8.498 -8.143 1.00 2.11 C ATOM 856 CE LYS A 55 -6.836 10.009 -8.265 1.00 2.40 C ATOM 857 NZ LYS A 55 -6.682 10.470 -9.670 1.00 2.84 N ATOM 0 H LYS A 55 -4.440 6.195 -4.645 1.00 0.71 H new ATOM 0 HA LYS A 55 -4.223 7.734 -7.152 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -6.011 8.358 -4.776 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -5.559 9.548 -5.980 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -6.975 6.952 -6.671 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -7.825 8.438 -6.297 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -5.756 8.171 -8.519 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -7.485 8.026 -8.766 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -7.803 10.334 -7.882 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -6.073 10.479 -7.644 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -7.073 11.429 -9.765 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -5.673 10.480 -9.923 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -7.192 9.824 -10.305 1.00 2.84 H new ATOM 871 N GLY A 56 -3.037 9.672 -5.697 1.00 1.46 N ATOM 872 CA GLY A 56 -1.936 10.420 -5.116 1.00 2.18 C ATOM 873 C GLY A 56 -2.167 10.764 -3.660 1.00 2.19 C ATOM 874 O GLY A 56 -1.291 11.316 -3.004 1.00 2.50 O ATOM 0 H GLY A 56 -3.597 10.198 -6.368 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -1.019 9.838 -5.206 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -1.787 11.339 -5.683 1.00 2.18 H new ATOM 878 N ASN A 57 -3.354 10.456 -3.163 1.00 2.02 N ATOM 879 CA ASN A 57 -3.655 10.615 -1.746 1.00 2.15 C ATOM 880 C ASN A 57 -3.135 9.424 -0.944 1.00 1.68 C ATOM 881 O ASN A 57 -2.966 9.513 0.271 1.00 1.87 O ATOM 882 CB ASN A 57 -5.163 10.809 -1.525 1.00 2.49 C ATOM 883 CG ASN A 57 -6.021 9.987 -2.469 1.00 2.39 C ATOM 884 OD1 ASN A 57 -6.361 10.437 -3.559 1.00 2.99 O ATOM 885 ND2 ASN A 57 -6.381 8.783 -2.063 1.00 2.01 N ATOM 0 H ASN A 57 -4.128 10.093 -3.720 1.00 2.02 H new ATOM 0 HA ASN A 57 -3.145 11.510 -1.390 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -5.409 10.543 -0.497 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -5.408 11.864 -1.649 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -6.960 8.195 -2.662 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -6.080 8.441 -1.150 1.00 2.01 H new ATOM 892 N GLU A 58 -2.861 8.316 -1.628 1.00 1.20 N ATOM 893 CA GLU A 58 -2.327 7.123 -0.972 1.00 0.96 C ATOM 894 C GLU A 58 -0.877 6.954 -1.339 1.00 1.36 C ATOM 895 O GLU A 58 -0.024 6.732 -0.478 1.00 2.18 O ATOM 896 CB GLU A 58 -3.091 5.866 -1.393 1.00 0.98 C ATOM 897 CG GLU A 58 -4.576 6.079 -1.562 1.00 1.73 C ATOM 898 CD GLU A 58 -5.291 6.430 -0.271 1.00 2.85 C ATOM 899 OE1 GLU A 58 -5.321 7.619 0.098 1.00 3.54 O ATOM 900 OE2 GLU A 58 -5.852 5.516 0.362 1.00 3.43 O ATOM 0 H GLU A 58 -2.999 8.218 -2.634 1.00 1.20 H new ATOM 0 HA GLU A 58 -2.437 7.254 0.104 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -2.678 5.499 -2.333 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -2.928 5.087 -0.648 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -4.740 6.877 -2.286 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -5.019 5.174 -1.978 1.00 1.73 H new ATOM 907 N ILE A 59 -0.617 7.075 -2.633 1.00 1.30 N ATOM 908 CA ILE A 59 0.723 6.976 -3.175 1.00 1.88 C ATOM 909 C ILE A 59 1.263 5.545 -3.015 1.00 2.09 C ATOM 910 O ILE A 59 0.573 4.667 -2.497 1.00 2.60 O ATOM 911 CB ILE A 59 1.679 7.998 -2.488 1.00 2.49 C ATOM 912 CG1 ILE A 59 1.002 9.363 -2.351 1.00 2.94 C ATOM 913 CG2 ILE A 59 2.968 8.158 -3.272 1.00 3.01 C ATOM 914 CD1 ILE A 59 1.836 10.391 -1.616 1.00 3.35 C ATOM 0 H ILE A 59 -1.336 7.245 -3.336 1.00 1.30 H new ATOM 0 HA ILE A 59 0.677 7.215 -4.238 1.00 1.88 H new ATOM 0 HB ILE A 59 1.914 7.608 -1.498 1.00 2.49 H new ATOM 0 HG12 ILE A 59 0.768 9.743 -3.346 1.00 2.94 H new ATOM 0 HG13 ILE A 59 0.054 9.237 -1.827 1.00 2.94 H new ATOM 0 HG21 ILE A 59 3.614 8.877 -2.768 1.00 3.01 H new ATOM 0 HG22 ILE A 59 3.477 7.196 -3.336 1.00 3.01 H new ATOM 0 HG23 ILE A 59 2.741 8.516 -4.276 1.00 3.01 H new ATOM 0 HD11 ILE A 59 1.288 11.332 -1.560 1.00 3.35 H new ATOM 0 HD12 ILE A 59 2.048 10.034 -0.608 1.00 3.35 H new ATOM 0 HD13 ILE A 59 2.773 10.548 -2.150 1.00 3.35 H new ATOM 926 N PHE A 60 2.474 5.312 -3.509 1.00 2.28 N ATOM 927 CA PHE A 60 3.193 4.064 -3.280 1.00 2.66 C ATOM 928 C PHE A 60 3.313 3.810 -1.775 1.00 1.77 C ATOM 929 O PHE A 60 2.810 2.809 -1.264 1.00 2.14 O ATOM 930 CB PHE A 60 4.576 4.170 -3.943 1.00 3.63 C ATOM 931 CG PHE A 60 5.535 3.054 -3.626 1.00 3.96 C ATOM 932 CD1 PHE A 60 5.299 1.776 -4.110 1.00 4.39 C ATOM 933 CD2 PHE A 60 6.650 3.273 -2.835 1.00 4.13 C ATOM 934 CE1 PHE A 60 6.158 0.738 -3.812 1.00 4.85 C ATOM 935 CE2 PHE A 60 7.514 2.235 -2.530 1.00 4.56 C ATOM 936 CZ PHE A 60 7.340 1.023 -3.052 1.00 4.87 C ATOM 0 H PHE A 60 2.986 5.984 -4.080 1.00 2.28 H new ATOM 0 HA PHE A 60 2.655 3.223 -3.718 1.00 2.66 H new ATOM 0 HB2 PHE A 60 4.439 4.212 -5.024 1.00 3.63 H new ATOM 0 HB3 PHE A 60 5.032 5.113 -3.643 1.00 3.63 H new ATOM 0 HD1 PHE A 60 4.433 1.591 -4.728 1.00 4.39 H new ATOM 0 HD2 PHE A 60 6.848 4.263 -2.452 1.00 4.13 H new ATOM 0 HE1 PHE A 60 5.945 -0.267 -4.144 1.00 4.85 H new ATOM 0 HE2 PHE A 60 8.341 2.411 -1.859 1.00 4.56 H new ATOM 0 HZ PHE A 60 8.087 0.257 -2.904 1.00 4.87 H new ATOM 946 N ARG A 61 4.001 4.730 -1.092 1.00 1.34 N ATOM 947 CA ARG A 61 4.068 4.782 0.377 1.00 1.41 C ATOM 948 C ARG A 61 4.554 3.469 1.009 1.00 1.27 C ATOM 949 O ARG A 61 4.409 3.256 2.214 1.00 1.80 O ATOM 950 CB ARG A 61 2.701 5.177 0.954 1.00 2.01 C ATOM 951 CG ARG A 61 2.767 5.623 2.406 1.00 2.97 C ATOM 952 CD ARG A 61 3.753 6.765 2.574 1.00 3.85 C ATOM 953 NE ARG A 61 4.067 7.033 3.975 1.00 4.38 N ATOM 954 CZ ARG A 61 4.863 8.021 4.378 1.00 5.08 C ATOM 955 NH1 ARG A 61 5.367 8.878 3.497 1.00 5.37 N ATOM 956 NH2 ARG A 61 5.143 8.154 5.666 1.00 5.75 N ATOM 0 H ARG A 61 4.535 5.470 -1.547 1.00 1.34 H new ATOM 0 HA ARG A 61 4.810 5.540 0.630 1.00 1.41 H new ATOM 0 HB2 ARG A 61 2.280 5.983 0.353 1.00 2.01 H new ATOM 0 HB3 ARG A 61 2.021 4.329 0.872 1.00 2.01 H new ATOM 0 HG2 ARG A 61 1.778 5.938 2.740 1.00 2.97 H new ATOM 0 HG3 ARG A 61 3.064 4.784 3.036 1.00 2.97 H new ATOM 0 HD2 ARG A 61 4.672 6.529 2.038 1.00 3.85 H new ATOM 0 HD3 ARG A 61 3.341 7.666 2.119 1.00 3.85 H new ATOM 0 HE ARG A 61 3.653 6.429 4.685 1.00 4.38 H new ATOM 0 HH11 ARG A 61 5.145 8.781 2.506 1.00 5.37 H new ATOM 0 HH12 ARG A 61 5.976 9.633 3.811 1.00 5.37 H new ATOM 0 HH21 ARG A 61 4.749 7.501 6.344 1.00 5.75 H new ATOM 0 HH22 ARG A 61 5.752 8.909 5.980 1.00 5.75 H new ATOM 970 N LEU A 62 5.160 2.606 0.219 1.00 1.17 N ATOM 971 CA LEU A 62 5.652 1.352 0.732 1.00 1.24 C ATOM 972 C LEU A 62 7.062 1.555 1.267 1.00 1.69 C ATOM 973 O LEU A 62 7.713 2.554 0.962 1.00 2.20 O ATOM 974 CB LEU A 62 5.601 0.280 -0.363 1.00 1.13 C ATOM 975 CG LEU A 62 5.540 -1.183 0.107 1.00 1.09 C ATOM 976 CD1 LEU A 62 6.930 -1.772 0.279 1.00 1.43 C ATOM 977 CD2 LEU A 62 4.747 -1.300 1.405 1.00 1.34 C ATOM 0 H LEU A 62 5.321 2.753 -0.777 1.00 1.17 H new ATOM 0 HA LEU A 62 5.022 1.005 1.551 1.00 1.24 H new ATOM 0 HB2 LEU A 62 4.730 0.473 -0.989 1.00 1.13 H new ATOM 0 HB3 LEU A 62 6.480 0.398 -0.996 1.00 1.13 H new ATOM 0 HG LEU A 62 5.029 -1.756 -0.667 1.00 1.09 H new ATOM 0 HD11 LEU A 62 6.848 -2.807 0.612 1.00 1.43 H new ATOM 0 HD12 LEU A 62 7.460 -1.738 -0.673 1.00 1.43 H new ATOM 0 HD13 LEU A 62 7.481 -1.194 1.022 1.00 1.43 H new ATOM 0 HD21 LEU A 62 4.716 -2.343 1.720 1.00 1.34 H new ATOM 0 HD22 LEU A 62 5.226 -0.701 2.179 1.00 1.34 H new ATOM 0 HD23 LEU A 62 3.731 -0.939 1.244 1.00 1.34 H new