USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 486 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 38 MET CE :methyl -140:sc= 0 (180deg=0) USER MOD Set 1.2: A 44 MET CE :methyl -166:sc= -0.157 (180deg=-0.649) USER MOD Set 2.1: A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 36 MET CE :methyl -169:sc= 0 (180deg=-0.16) USER MOD Set 3.1: A 26 MET CE :methyl 135:sc= -0.596 (180deg=-1.96!) USER MOD Set 3.2: A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 9 THR OG1 : rot -66:sc= 1.12 USER MOD Set 4.2: A 19 HIS : no HD1:sc= 1.08 K(o=2.2,f=-12!) USER MOD Single : A 3 MET CE :methyl -166:sc= -0.0565 (180deg=-0.349) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -4.19! K(o=-4.2!,f=-0.3) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 30:sc= -2.45! USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= -0.0368 USER MOD Single : A 17 LYS NZ :NH3+ -174:sc= 0.438 (180deg=0.407) USER MOD Single : A 22 LYS NZ :NH3+ 150:sc= 1.28 (180deg=0.326) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -8.97! C(o=-9!,f=-5.3!) USER MOD Single : A 31 LYS NZ :NH3+ 123:sc= -0.0733 (180deg=-0.441) USER MOD Single : A 34 LYS NZ :NH3+ -174:sc=-0.00283 (180deg=-0.0553) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0249 USER MOD Single : A 37 ASN : amide:sc= -0.154 X(o=-0.15,f=-0.13) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -68:sc= 0.341 USER MOD Single : A 50 THR OG1 : rot 80:sc= -0.0509 USER MOD Single : A 51 LYS NZ :NH3+ -156:sc= 0.0948 (180deg=0.00604) USER MOD Single : A 55 LYS NZ :NH3+ -169:sc= -0.0106 (180deg=-0.133) USER MOD Single : A 57 ASN : amide:sc= -1.46! K(o=-1.5!,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 31 N MET A 3 11.003 1.232 8.982 1.00 0.96 N ATOM 32 CA MET A 3 9.707 1.240 9.643 1.00 0.96 C ATOM 33 C MET A 3 9.440 2.541 10.398 1.00 0.91 C ATOM 34 O MET A 3 8.449 2.651 11.121 1.00 1.26 O ATOM 35 CB MET A 3 9.627 0.066 10.612 1.00 1.43 C ATOM 36 CG MET A 3 9.985 -1.276 9.989 1.00 1.59 C ATOM 37 SD MET A 3 8.964 -1.700 8.561 1.00 2.01 S ATOM 38 CE MET A 3 7.334 -1.760 9.303 1.00 2.17 C ATOM 0 HA MET A 3 8.946 1.153 8.868 1.00 0.96 H new ATOM 0 HB2 MET A 3 10.296 0.255 11.452 1.00 1.43 H new ATOM 0 HB3 MET A 3 8.616 0.010 11.016 1.00 1.43 H new ATOM 0 HG2 MET A 3 11.032 -1.259 9.686 1.00 1.59 H new ATOM 0 HG3 MET A 3 9.884 -2.057 10.743 1.00 1.59 H new ATOM 0 HE1 MET A 3 6.640 -2.246 8.617 1.00 2.17 H new ATOM 0 HE2 MET A 3 7.379 -2.324 10.234 1.00 2.17 H new ATOM 0 HE3 MET A 3 6.991 -0.746 9.509 1.00 2.17 H new ATOM 48 N SER A 4 10.294 3.534 10.229 1.00 0.78 N ATOM 49 CA SER A 4 10.125 4.779 10.960 1.00 0.78 C ATOM 50 C SER A 4 9.350 5.789 10.127 1.00 0.72 C ATOM 51 O SER A 4 8.663 6.658 10.663 1.00 0.81 O ATOM 52 CB SER A 4 11.471 5.369 11.392 1.00 0.86 C ATOM 53 OG SER A 4 12.254 5.786 10.283 1.00 1.47 O ATOM 0 H SER A 4 11.099 3.506 9.603 1.00 0.78 H new ATOM 0 HA SER A 4 9.555 4.553 11.861 1.00 0.78 H new ATOM 0 HB2 SER A 4 11.298 6.219 12.053 1.00 0.86 H new ATOM 0 HB3 SER A 4 12.024 4.626 11.966 1.00 0.86 H new ATOM 0 HG SER A 4 13.103 6.157 10.603 1.00 1.47 H new ATOM 59 N ASN A 5 9.440 5.662 8.815 1.00 0.64 N ATOM 60 CA ASN A 5 8.783 6.604 7.923 1.00 0.64 C ATOM 61 C ASN A 5 7.504 6.037 7.346 1.00 0.57 C ATOM 62 O ASN A 5 6.961 6.566 6.383 1.00 0.68 O ATOM 63 CB ASN A 5 9.708 7.023 6.779 1.00 0.69 C ATOM 64 CG ASN A 5 10.348 5.858 6.022 1.00 1.19 C ATOM 65 OD1 ASN A 5 11.411 6.014 5.418 1.00 1.89 O ATOM 66 ND2 ASN A 5 9.725 4.687 6.049 1.00 1.24 N ATOM 0 H ASN A 5 9.958 4.920 8.344 1.00 0.64 H new ATOM 0 HA ASN A 5 8.536 7.478 8.525 1.00 0.64 H new ATOM 0 HB2 ASN A 5 9.141 7.630 6.074 1.00 0.69 H new ATOM 0 HB3 ASN A 5 10.499 7.657 7.181 1.00 0.69 H new ATOM 0 HD21 ASN A 5 10.125 3.885 5.561 1.00 1.24 H new ATOM 0 HD22 ASN A 5 8.846 4.588 6.558 1.00 1.24 H new ATOM 73 N VAL A 6 7.032 4.954 7.914 1.00 0.44 N ATOM 74 CA VAL A 6 5.838 4.317 7.390 1.00 0.40 C ATOM 75 C VAL A 6 4.654 4.441 8.353 1.00 0.40 C ATOM 76 O VAL A 6 4.778 4.170 9.547 1.00 0.47 O ATOM 77 CB VAL A 6 6.113 2.838 7.038 1.00 0.43 C ATOM 78 CG1 VAL A 6 6.440 2.010 8.272 1.00 0.98 C ATOM 79 CG2 VAL A 6 4.939 2.248 6.285 1.00 1.25 C ATOM 0 H VAL A 6 7.445 4.497 8.727 1.00 0.44 H new ATOM 0 HA VAL A 6 5.565 4.842 6.475 1.00 0.40 H new ATOM 0 HB VAL A 6 6.992 2.810 6.394 1.00 0.43 H new ATOM 0 HG11 VAL A 6 6.626 0.977 7.978 1.00 0.98 H new ATOM 0 HG12 VAL A 6 7.328 2.415 8.757 1.00 0.98 H new ATOM 0 HG13 VAL A 6 5.600 2.044 8.966 1.00 0.98 H new ATOM 0 HG21 VAL A 6 5.148 1.206 6.044 1.00 1.25 H new ATOM 0 HG22 VAL A 6 4.044 2.305 6.904 1.00 1.25 H new ATOM 0 HG23 VAL A 6 4.779 2.808 5.364 1.00 1.25 H new ATOM 89 N VAL A 7 3.515 4.886 7.825 1.00 0.38 N ATOM 90 CA VAL A 7 2.305 5.017 8.635 1.00 0.41 C ATOM 91 C VAL A 7 1.404 3.795 8.491 1.00 0.37 C ATOM 92 O VAL A 7 0.578 3.524 9.362 1.00 0.42 O ATOM 93 CB VAL A 7 1.493 6.295 8.304 1.00 0.52 C ATOM 94 CG1 VAL A 7 2.234 7.534 8.774 1.00 0.94 C ATOM 95 CG2 VAL A 7 1.189 6.393 6.816 1.00 1.03 C ATOM 0 H VAL A 7 3.405 5.160 6.849 1.00 0.38 H new ATOM 0 HA VAL A 7 2.648 5.096 9.666 1.00 0.41 H new ATOM 0 HB VAL A 7 0.544 6.230 8.835 1.00 0.52 H new ATOM 0 HG11 VAL A 7 1.649 8.421 8.533 1.00 0.94 H new ATOM 0 HG12 VAL A 7 2.385 7.481 9.852 1.00 0.94 H new ATOM 0 HG13 VAL A 7 3.201 7.591 8.275 1.00 0.94 H new ATOM 0 HG21 VAL A 7 0.619 7.301 6.620 1.00 1.03 H new ATOM 0 HG22 VAL A 7 2.123 6.423 6.255 1.00 1.03 H new ATOM 0 HG23 VAL A 7 0.607 5.525 6.506 1.00 1.03 H new ATOM 105 N LYS A 8 1.564 3.060 7.395 1.00 0.34 N ATOM 106 CA LYS A 8 0.788 1.847 7.176 1.00 0.35 C ATOM 107 C LYS A 8 1.455 0.947 6.148 1.00 0.31 C ATOM 108 O LYS A 8 1.958 1.411 5.126 1.00 0.35 O ATOM 109 CB LYS A 8 -0.637 2.180 6.723 1.00 0.44 C ATOM 110 CG LYS A 8 -1.529 0.954 6.596 1.00 0.50 C ATOM 111 CD LYS A 8 -1.705 0.265 7.939 1.00 0.57 C ATOM 112 CE LYS A 8 -2.455 -1.049 7.804 1.00 1.01 C ATOM 113 NZ LYS A 8 -2.537 -1.767 9.101 1.00 1.41 N ATOM 0 H LYS A 8 2.222 3.283 6.648 1.00 0.34 H new ATOM 0 HA LYS A 8 0.740 1.317 8.127 1.00 0.35 H new ATOM 0 HB2 LYS A 8 -1.084 2.874 7.434 1.00 0.44 H new ATOM 0 HB3 LYS A 8 -0.595 2.692 5.761 1.00 0.44 H new ATOM 0 HG2 LYS A 8 -2.503 1.248 6.204 1.00 0.50 H new ATOM 0 HG3 LYS A 8 -1.094 0.257 5.880 1.00 0.50 H new ATOM 0 HD2 LYS A 8 -0.727 0.081 8.384 1.00 0.57 H new ATOM 0 HD3 LYS A 8 -2.246 0.924 8.618 1.00 0.57 H new ATOM 0 HE2 LYS A 8 -3.460 -0.858 7.429 1.00 1.01 H new ATOM 0 HE3 LYS A 8 -1.955 -1.680 7.069 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 -3.055 -2.659 8.972 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 -1.577 -1.971 9.446 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 -3.036 -1.174 9.795 1.00 1.41 H new ATOM 127 N THR A 9 1.443 -0.341 6.431 1.00 0.33 N ATOM 128 CA THR A 9 2.005 -1.334 5.543 1.00 0.32 C ATOM 129 C THR A 9 0.950 -2.376 5.179 1.00 0.35 C ATOM 130 O THR A 9 0.122 -2.756 6.005 1.00 0.39 O ATOM 131 CB THR A 9 3.245 -1.994 6.184 1.00 0.33 C ATOM 132 OG1 THR A 9 4.349 -1.088 6.127 1.00 0.40 O ATOM 133 CG2 THR A 9 3.617 -3.312 5.514 1.00 0.33 C ATOM 0 H THR A 9 1.042 -0.727 7.286 1.00 0.33 H new ATOM 0 HA THR A 9 2.326 -0.843 4.625 1.00 0.32 H new ATOM 0 HB THR A 9 2.998 -2.222 7.221 1.00 0.33 H new ATOM 0 HG1 THR A 9 4.604 -0.941 5.192 1.00 0.40 H new ATOM 0 HG21 THR A 9 4.495 -3.734 6.003 1.00 0.33 H new ATOM 0 HG22 THR A 9 2.784 -4.010 5.598 1.00 0.33 H new ATOM 0 HG23 THR A 9 3.838 -3.135 4.461 1.00 0.33 H new ATOM 141 N TYR A 10 0.976 -2.802 3.928 1.00 0.37 N ATOM 142 CA TYR A 10 0.039 -3.781 3.422 1.00 0.42 C ATOM 143 C TYR A 10 0.734 -4.991 2.887 1.00 0.38 C ATOM 144 O TYR A 10 1.723 -4.900 2.163 1.00 0.35 O ATOM 145 CB TYR A 10 -0.860 -3.168 2.358 1.00 0.47 C ATOM 146 CG TYR A 10 -1.980 -2.387 2.968 1.00 0.60 C ATOM 147 CD1 TYR A 10 -2.974 -3.046 3.664 1.00 0.70 C ATOM 148 CD2 TYR A 10 -2.032 -1.006 2.882 1.00 0.68 C ATOM 149 CE1 TYR A 10 -3.999 -2.358 4.259 1.00 0.84 C ATOM 150 CE2 TYR A 10 -3.054 -0.301 3.481 1.00 0.82 C ATOM 151 CZ TYR A 10 -4.040 -0.980 4.169 1.00 0.91 C ATOM 152 OH TYR A 10 -5.063 -0.280 4.773 1.00 1.06 O ATOM 0 H TYR A 10 1.650 -2.476 3.236 1.00 0.37 H new ATOM 0 HA TYR A 10 -0.580 -4.101 4.260 1.00 0.42 H new ATOM 0 HB2 TYR A 10 -0.270 -2.516 1.713 1.00 0.47 H new ATOM 0 HB3 TYR A 10 -1.268 -3.957 1.726 1.00 0.47 H new ATOM 0 HD1 TYR A 10 -2.943 -4.123 3.741 1.00 0.70 H new ATOM 0 HD2 TYR A 10 -1.263 -0.475 2.340 1.00 0.68 H new ATOM 0 HE1 TYR A 10 -4.771 -2.890 4.795 1.00 0.84 H new ATOM 0 HE2 TYR A 10 -3.083 0.776 3.413 1.00 0.82 H new ATOM 0 HH TYR A 10 -5.371 -0.769 5.565 1.00 1.06 H new ATOM 162 N ASP A 11 0.201 -6.122 3.273 1.00 0.42 N ATOM 163 CA ASP A 11 0.735 -7.393 2.846 1.00 0.42 C ATOM 164 C ASP A 11 -0.126 -7.942 1.736 1.00 0.39 C ATOM 165 O ASP A 11 -1.338 -8.066 1.874 1.00 0.40 O ATOM 166 CB ASP A 11 0.812 -8.391 3.995 1.00 0.52 C ATOM 167 CG ASP A 11 1.654 -9.596 3.628 1.00 1.25 C ATOM 168 OD1 ASP A 11 1.171 -10.444 2.853 1.00 1.94 O ATOM 169 OD2 ASP A 11 2.797 -9.703 4.114 1.00 1.69 O ATOM 0 H ASP A 11 -0.610 -6.190 3.888 1.00 0.42 H new ATOM 0 HA ASP A 11 1.752 -7.235 2.487 1.00 0.42 H new ATOM 0 HB2 ASP A 11 1.235 -7.904 4.874 1.00 0.52 H new ATOM 0 HB3 ASP A 11 -0.193 -8.716 4.264 1.00 0.52 H new ATOM 174 N LEU A 12 0.530 -8.265 0.653 1.00 0.38 N ATOM 175 CA LEU A 12 -0.127 -8.643 -0.590 1.00 0.41 C ATOM 176 C LEU A 12 -0.638 -10.077 -0.579 1.00 0.54 C ATOM 177 O LEU A 12 -1.193 -10.541 -1.575 1.00 1.50 O ATOM 178 CB LEU A 12 0.828 -8.429 -1.762 1.00 0.40 C ATOM 179 CG LEU A 12 0.905 -6.973 -2.240 1.00 0.46 C ATOM 180 CD1 LEU A 12 1.383 -6.045 -1.142 1.00 1.04 C ATOM 181 CD2 LEU A 12 1.785 -6.843 -3.471 1.00 1.04 C ATOM 0 H LEU A 12 1.549 -8.276 0.599 1.00 0.38 H new ATOM 0 HA LEU A 12 -1.002 -8.003 -0.700 1.00 0.41 H new ATOM 0 HB2 LEU A 12 1.825 -8.759 -1.471 1.00 0.40 H new ATOM 0 HB3 LEU A 12 0.514 -9.059 -2.594 1.00 0.40 H new ATOM 0 HG LEU A 12 -0.107 -6.672 -2.511 1.00 0.46 H new ATOM 0 HD11 LEU A 12 1.424 -5.024 -1.521 1.00 1.04 H new ATOM 0 HD12 LEU A 12 0.693 -6.092 -0.300 1.00 1.04 H new ATOM 0 HD13 LEU A 12 2.377 -6.350 -0.815 1.00 1.04 H new ATOM 0 HD21 LEU A 12 1.819 -5.800 -3.785 1.00 1.04 H new ATOM 0 HD22 LEU A 12 2.793 -7.184 -3.235 1.00 1.04 H new ATOM 0 HD23 LEU A 12 1.375 -7.451 -4.277 1.00 1.04 H new ATOM 193 N GLN A 13 -0.381 -10.787 0.518 1.00 0.65 N ATOM 194 CA GLN A 13 -0.941 -12.125 0.759 1.00 0.62 C ATOM 195 C GLN A 13 -0.053 -13.196 0.133 1.00 0.62 C ATOM 196 O GLN A 13 0.057 -14.309 0.652 1.00 0.74 O ATOM 197 CB GLN A 13 -2.382 -12.252 0.247 1.00 0.69 C ATOM 198 CG GLN A 13 -3.013 -13.607 0.531 1.00 0.89 C ATOM 199 CD GLN A 13 -4.329 -13.810 -0.192 1.00 1.08 C ATOM 200 OE1 GLN A 13 -5.401 -13.511 0.335 1.00 1.68 O ATOM 201 NE2 GLN A 13 -4.257 -14.323 -1.413 1.00 1.61 N ATOM 0 H GLN A 13 0.223 -10.454 1.270 1.00 0.65 H new ATOM 0 HA GLN A 13 -0.969 -12.274 1.838 1.00 0.62 H new ATOM 0 HB2 GLN A 13 -2.992 -11.474 0.706 1.00 0.69 H new ATOM 0 HB3 GLN A 13 -2.394 -12.074 -0.828 1.00 0.69 H new ATOM 0 HG2 GLN A 13 -2.318 -14.394 0.237 1.00 0.89 H new ATOM 0 HG3 GLN A 13 -3.175 -13.709 1.604 1.00 0.89 H new ATOM 0 HE21 GLN A 13 -3.349 -14.558 -1.815 1.00 1.61 H new ATOM 0 HE22 GLN A 13 -5.109 -14.483 -1.950 1.00 1.61 H new ATOM 210 N ASP A 14 0.602 -12.850 -0.966 1.00 0.55 N ATOM 211 CA ASP A 14 1.499 -13.778 -1.643 1.00 0.64 C ATOM 212 C ASP A 14 2.921 -13.515 -1.202 1.00 0.54 C ATOM 213 O ASP A 14 3.839 -14.274 -1.514 1.00 0.70 O ATOM 214 CB ASP A 14 1.394 -13.660 -3.167 1.00 0.80 C ATOM 215 CG ASP A 14 0.125 -14.275 -3.717 1.00 1.46 C ATOM 216 OD1 ASP A 14 -0.080 -15.494 -3.537 1.00 1.98 O ATOM 217 OD2 ASP A 14 -0.684 -13.535 -4.315 1.00 2.11 O ATOM 0 H ASP A 14 0.530 -11.934 -1.408 1.00 0.55 H new ATOM 0 HA ASP A 14 1.206 -14.792 -1.371 1.00 0.64 H new ATOM 0 HB2 ASP A 14 1.434 -12.608 -3.449 1.00 0.80 H new ATOM 0 HB3 ASP A 14 2.256 -14.146 -3.625 1.00 0.80 H new ATOM 222 N GLY A 15 3.097 -12.420 -0.485 1.00 0.55 N ATOM 223 CA GLY A 15 4.375 -12.150 0.115 1.00 0.73 C ATOM 224 C GLY A 15 4.818 -10.713 0.018 1.00 0.75 C ATOM 225 O GLY A 15 5.455 -10.196 0.937 1.00 1.28 O ATOM 0 H GLY A 15 2.378 -11.717 -0.310 1.00 0.55 H new ATOM 0 HA2 GLY A 15 4.337 -12.435 1.166 1.00 0.73 H new ATOM 0 HA3 GLY A 15 5.126 -12.782 -0.359 1.00 0.73 H new ATOM 229 N SER A 16 4.517 -10.064 -1.098 1.00 0.37 N ATOM 230 CA SER A 16 5.028 -8.735 -1.334 1.00 0.35 C ATOM 231 C SER A 16 4.326 -7.748 -0.416 1.00 0.29 C ATOM 232 O SER A 16 3.265 -8.049 0.135 1.00 0.33 O ATOM 233 CB SER A 16 4.857 -8.360 -2.801 1.00 0.44 C ATOM 234 OG SER A 16 5.340 -9.397 -3.641 1.00 1.07 O ATOM 0 H SER A 16 3.928 -10.437 -1.842 1.00 0.37 H new ATOM 0 HA SER A 16 6.094 -8.706 -1.110 1.00 0.35 H new ATOM 0 HB2 SER A 16 3.805 -8.173 -3.014 1.00 0.44 H new ATOM 0 HB3 SER A 16 5.394 -7.435 -3.011 1.00 0.44 H new ATOM 0 HG SER A 16 5.221 -9.140 -4.579 1.00 1.07 H new ATOM 240 N LYS A 17 4.933 -6.597 -0.208 1.00 0.26 N ATOM 241 CA LYS A 17 4.404 -5.641 0.740 1.00 0.28 C ATOM 242 C LYS A 17 4.370 -4.232 0.161 1.00 0.30 C ATOM 243 O LYS A 17 5.251 -3.831 -0.586 1.00 0.43 O ATOM 244 CB LYS A 17 5.267 -5.661 2.008 1.00 0.31 C ATOM 245 CG LYS A 17 5.535 -7.061 2.541 1.00 0.71 C ATOM 246 CD LYS A 17 6.345 -7.030 3.822 1.00 0.66 C ATOM 247 CE LYS A 17 6.557 -8.429 4.380 1.00 0.84 C ATOM 248 NZ LYS A 17 5.286 -9.045 4.851 1.00 1.84 N ATOM 0 H LYS A 17 5.788 -6.303 -0.680 1.00 0.26 H new ATOM 0 HA LYS A 17 3.378 -5.925 0.976 1.00 0.28 H new ATOM 0 HB2 LYS A 17 6.219 -5.173 1.797 1.00 0.31 H new ATOM 0 HB3 LYS A 17 4.773 -5.075 2.783 1.00 0.31 H new ATOM 0 HG2 LYS A 17 4.588 -7.569 2.722 1.00 0.71 H new ATOM 0 HG3 LYS A 17 6.068 -7.641 1.788 1.00 0.71 H new ATOM 0 HD2 LYS A 17 7.311 -6.562 3.632 1.00 0.66 H new ATOM 0 HD3 LYS A 17 5.834 -6.415 4.563 1.00 0.66 H new ATOM 0 HE2 LYS A 17 7.002 -9.061 3.612 1.00 0.84 H new ATOM 0 HE3 LYS A 17 7.266 -8.385 5.207 1.00 0.84 H new ATOM 0 HZ1 LYS A 17 5.491 -9.953 5.315 1.00 1.84 H new ATOM 0 HZ2 LYS A 17 4.821 -8.407 5.529 1.00 1.84 H new ATOM 0 HZ3 LYS A 17 4.656 -9.206 4.039 1.00 1.84 H new ATOM 262 N VAL A 18 3.338 -3.494 0.517 1.00 0.28 N ATOM 263 CA VAL A 18 3.188 -2.106 0.107 1.00 0.30 C ATOM 264 C VAL A 18 3.174 -1.221 1.336 1.00 0.31 C ATOM 265 O VAL A 18 2.655 -1.616 2.371 1.00 0.41 O ATOM 266 CB VAL A 18 1.876 -1.912 -0.689 1.00 0.35 C ATOM 267 CG1 VAL A 18 1.512 -0.435 -0.822 1.00 0.39 C ATOM 268 CG2 VAL A 18 1.993 -2.546 -2.066 1.00 0.36 C ATOM 0 H VAL A 18 2.575 -3.838 1.101 1.00 0.28 H new ATOM 0 HA VAL A 18 4.026 -1.835 -0.536 1.00 0.30 H new ATOM 0 HB VAL A 18 1.078 -2.405 -0.134 1.00 0.35 H new ATOM 0 HG11 VAL A 18 0.585 -0.338 -1.387 1.00 0.39 H new ATOM 0 HG12 VAL A 18 1.380 -0.002 0.170 1.00 0.39 H new ATOM 0 HG13 VAL A 18 2.311 0.091 -1.344 1.00 0.39 H new ATOM 0 HG21 VAL A 18 1.062 -2.401 -2.614 1.00 0.36 H new ATOM 0 HG22 VAL A 18 2.812 -2.079 -2.613 1.00 0.36 H new ATOM 0 HG23 VAL A 18 2.189 -3.613 -1.960 1.00 0.36 H new ATOM 278 N HIS A 19 3.774 -0.050 1.254 1.00 0.29 N ATOM 279 CA HIS A 19 3.771 0.853 2.389 1.00 0.29 C ATOM 280 C HIS A 19 3.306 2.225 1.987 1.00 0.30 C ATOM 281 O HIS A 19 3.750 2.779 0.982 1.00 0.34 O ATOM 282 CB HIS A 19 5.155 0.973 3.023 1.00 0.32 C ATOM 283 CG HIS A 19 5.905 -0.312 3.102 1.00 0.32 C ATOM 284 ND1 HIS A 19 5.382 -1.473 3.613 1.00 0.67 N ATOM 285 CD2 HIS A 19 7.136 -0.612 2.675 1.00 0.37 C ATOM 286 CE1 HIS A 19 6.263 -2.443 3.483 1.00 0.66 C ATOM 287 NE2 HIS A 19 7.336 -1.946 2.914 1.00 0.41 N ATOM 0 H HIS A 19 4.263 0.295 0.428 1.00 0.29 H new ATOM 0 HA HIS A 19 3.082 0.429 3.119 1.00 0.29 H new ATOM 0 HB2 HIS A 19 5.744 1.689 2.450 1.00 0.32 H new ATOM 0 HB3 HIS A 19 5.048 1.380 4.028 1.00 0.32 H new ATOM 0 HD2 HIS A 19 7.842 0.071 2.225 1.00 0.37 H new ATOM 0 HE1 HIS A 19 6.126 -3.469 3.791 1.00 0.66 H new ATOM 0 HE2 HIS A 19 8.182 -2.468 2.687 1.00 0.41 H new ATOM 296 N VAL A 20 2.408 2.759 2.783 1.00 0.31 N ATOM 297 CA VAL A 20 2.036 4.142 2.681 1.00 0.33 C ATOM 298 C VAL A 20 2.904 4.896 3.665 1.00 0.32 C ATOM 299 O VAL A 20 2.805 4.699 4.879 1.00 0.33 O ATOM 300 CB VAL A 20 0.545 4.368 2.989 1.00 0.40 C ATOM 301 CG1 VAL A 20 0.186 5.843 2.852 1.00 0.56 C ATOM 302 CG2 VAL A 20 -0.320 3.518 2.069 1.00 0.81 C ATOM 0 H VAL A 20 1.919 2.245 3.516 1.00 0.31 H new ATOM 0 HA VAL A 20 2.187 4.494 1.661 1.00 0.33 H new ATOM 0 HB VAL A 20 0.355 4.066 4.019 1.00 0.40 H new ATOM 0 HG11 VAL A 20 -0.872 5.982 3.074 1.00 0.56 H new ATOM 0 HG12 VAL A 20 0.783 6.429 3.550 1.00 0.56 H new ATOM 0 HG13 VAL A 20 0.390 6.174 1.834 1.00 0.56 H new ATOM 0 HG21 VAL A 20 -1.372 3.688 2.299 1.00 0.81 H new ATOM 0 HG22 VAL A 20 -0.126 3.792 1.032 1.00 0.81 H new ATOM 0 HG23 VAL A 20 -0.082 2.465 2.217 1.00 0.81 H new ATOM 312 N PHE A 21 3.796 5.699 3.143 1.00 0.34 N ATOM 313 CA PHE A 21 4.795 6.334 3.966 1.00 0.37 C ATOM 314 C PHE A 21 4.244 7.599 4.605 1.00 0.39 C ATOM 315 O PHE A 21 3.295 8.200 4.110 1.00 0.40 O ATOM 316 CB PHE A 21 6.053 6.618 3.146 1.00 0.40 C ATOM 317 CG PHE A 21 6.812 5.369 2.766 1.00 0.41 C ATOM 318 CD1 PHE A 21 7.783 4.830 3.604 1.00 0.58 C ATOM 319 CD2 PHE A 21 6.548 4.727 1.569 1.00 0.37 C ATOM 320 CE1 PHE A 21 8.468 3.686 3.242 1.00 0.64 C ATOM 321 CE2 PHE A 21 7.233 3.582 1.208 1.00 0.39 C ATOM 322 CZ PHE A 21 8.232 3.074 2.086 1.00 0.51 C ATOM 0 H PHE A 21 3.851 5.929 2.151 1.00 0.34 H new ATOM 0 HA PHE A 21 5.068 5.655 4.774 1.00 0.37 H new ATOM 0 HB2 PHE A 21 5.774 7.155 2.240 1.00 0.40 H new ATOM 0 HB3 PHE A 21 6.710 7.275 3.716 1.00 0.40 H new ATOM 0 HD1 PHE A 21 8.003 5.310 4.546 1.00 0.58 H new ATOM 0 HD2 PHE A 21 5.795 5.127 0.906 1.00 0.37 H new ATOM 0 HE1 PHE A 21 9.211 3.280 3.913 1.00 0.64 H new ATOM 0 HE2 PHE A 21 7.014 3.082 0.276 1.00 0.39 H new ATOM 0 HZ PHE A 21 8.796 2.194 1.814 1.00 0.51 H new ATOM 332 N LYS A 22 4.853 7.978 5.715 1.00 0.44 N ATOM 333 CA LYS A 22 4.411 9.106 6.521 1.00 0.50 C ATOM 334 C LYS A 22 4.444 10.415 5.732 1.00 0.52 C ATOM 335 O LYS A 22 3.779 11.385 6.088 1.00 0.57 O ATOM 336 CB LYS A 22 5.308 9.212 7.756 1.00 0.61 C ATOM 337 CG LYS A 22 6.739 9.568 7.429 1.00 1.37 C ATOM 338 CD LYS A 22 7.545 9.838 8.689 1.00 1.46 C ATOM 339 CE LYS A 22 8.991 10.197 8.373 1.00 2.02 C ATOM 340 NZ LYS A 22 9.099 11.444 7.572 1.00 2.87 N ATOM 0 H LYS A 22 5.678 7.507 6.087 1.00 0.44 H new ATOM 0 HA LYS A 22 3.377 8.935 6.819 1.00 0.50 H new ATOM 0 HB2 LYS A 22 4.899 9.965 8.430 1.00 0.61 H new ATOM 0 HB3 LYS A 22 5.291 8.263 8.291 1.00 0.61 H new ATOM 0 HG2 LYS A 22 7.199 8.754 6.868 1.00 1.37 H new ATOM 0 HG3 LYS A 22 6.759 10.449 6.787 1.00 1.37 H new ATOM 0 HD2 LYS A 22 7.083 10.652 9.248 1.00 1.46 H new ATOM 0 HD3 LYS A 22 7.522 8.957 9.330 1.00 1.46 H new ATOM 0 HE2 LYS A 22 9.545 10.316 9.304 1.00 2.02 H new ATOM 0 HE3 LYS A 22 9.456 9.376 7.828 1.00 2.02 H new ATOM 0 HZ1 LYS A 22 9.995 11.923 7.795 1.00 2.87 H new ATOM 0 HZ2 LYS A 22 9.074 11.209 6.559 1.00 2.87 H new ATOM 0 HZ3 LYS A 22 8.304 12.074 7.801 1.00 2.87 H new ATOM 354 N ASP A 23 5.224 10.430 4.658 1.00 0.54 N ATOM 355 CA ASP A 23 5.405 11.617 3.848 1.00 0.61 C ATOM 356 C ASP A 23 4.477 11.558 2.665 1.00 0.59 C ATOM 357 O ASP A 23 4.542 12.383 1.756 1.00 0.67 O ATOM 358 CB ASP A 23 6.856 11.737 3.387 1.00 0.68 C ATOM 359 CG ASP A 23 7.810 11.910 4.549 1.00 1.29 C ATOM 360 OD1 ASP A 23 8.005 13.058 4.998 1.00 1.91 O ATOM 361 OD2 ASP A 23 8.359 10.900 5.030 1.00 1.97 O ATOM 0 H ASP A 23 5.746 9.618 4.329 1.00 0.54 H new ATOM 0 HA ASP A 23 5.170 12.498 4.445 1.00 0.61 H new ATOM 0 HB2 ASP A 23 7.131 10.846 2.822 1.00 0.68 H new ATOM 0 HB3 ASP A 23 6.952 12.586 2.710 1.00 0.68 H new ATOM 366 N GLY A 24 3.614 10.563 2.687 1.00 0.53 N ATOM 367 CA GLY A 24 2.574 10.479 1.713 1.00 0.53 C ATOM 368 C GLY A 24 2.933 9.685 0.480 1.00 0.53 C ATOM 369 O GLY A 24 2.073 9.444 -0.362 1.00 0.58 O ATOM 0 H GLY A 24 3.622 9.808 3.372 1.00 0.53 H new ATOM 0 HA2 GLY A 24 1.695 10.030 2.176 1.00 0.53 H new ATOM 0 HA3 GLY A 24 2.294 11.488 1.411 1.00 0.53 H new ATOM 373 N LYS A 25 4.191 9.284 0.345 1.00 0.50 N ATOM 374 CA LYS A 25 4.589 8.460 -0.774 1.00 0.51 C ATOM 375 C LYS A 25 4.365 6.989 -0.463 1.00 0.42 C ATOM 376 O LYS A 25 3.989 6.632 0.651 1.00 0.41 O ATOM 377 CB LYS A 25 6.046 8.712 -1.137 1.00 0.62 C ATOM 378 CG LYS A 25 6.236 9.915 -2.044 1.00 0.94 C ATOM 379 CD LYS A 25 6.181 11.241 -1.301 1.00 1.49 C ATOM 380 CE LYS A 25 7.416 11.450 -0.440 1.00 1.50 C ATOM 381 NZ LYS A 25 7.631 12.885 -0.116 1.00 1.74 N ATOM 0 H LYS A 25 4.943 9.517 0.994 1.00 0.50 H new ATOM 0 HA LYS A 25 3.971 8.729 -1.631 1.00 0.51 H new ATOM 0 HB2 LYS A 25 6.621 8.859 -0.223 1.00 0.62 H new ATOM 0 HB3 LYS A 25 6.450 7.827 -1.629 1.00 0.62 H new ATOM 0 HG2 LYS A 25 7.197 9.830 -2.552 1.00 0.94 H new ATOM 0 HG3 LYS A 25 5.466 9.906 -2.815 1.00 0.94 H new ATOM 0 HD2 LYS A 25 6.094 12.057 -2.018 1.00 1.49 H new ATOM 0 HD3 LYS A 25 5.290 11.271 -0.674 1.00 1.49 H new ATOM 0 HE2 LYS A 25 7.315 10.881 0.484 1.00 1.50 H new ATOM 0 HE3 LYS A 25 8.291 11.060 -0.960 1.00 1.50 H new ATOM 0 HZ1 LYS A 25 8.483 12.984 0.472 1.00 1.74 H new ATOM 0 HZ2 LYS A 25 7.753 13.425 -0.996 1.00 1.74 H new ATOM 0 HZ3 LYS A 25 6.807 13.251 0.403 1.00 1.74 H new ATOM 395 N MET A 26 4.606 6.139 -1.446 1.00 0.42 N ATOM 396 CA MET A 26 4.356 4.718 -1.301 1.00 0.41 C ATOM 397 C MET A 26 5.516 3.922 -1.867 1.00 0.42 C ATOM 398 O MET A 26 6.191 4.361 -2.801 1.00 0.49 O ATOM 399 CB MET A 26 3.061 4.304 -2.010 1.00 0.47 C ATOM 400 CG MET A 26 1.802 4.973 -1.474 1.00 0.73 C ATOM 401 SD MET A 26 1.557 6.650 -2.101 1.00 1.07 S ATOM 402 CE MET A 26 1.507 6.358 -3.866 1.00 0.76 C ATOM 0 H MET A 26 4.976 6.411 -2.357 1.00 0.42 H new ATOM 0 HA MET A 26 4.250 4.508 -0.237 1.00 0.41 H new ATOM 0 HB2 MET A 26 3.154 4.533 -3.072 1.00 0.47 H new ATOM 0 HB3 MET A 26 2.946 3.223 -1.926 1.00 0.47 H new ATOM 0 HG2 MET A 26 0.936 4.365 -1.737 1.00 0.73 H new ATOM 0 HG3 MET A 26 1.851 5.004 -0.386 1.00 0.73 H new ATOM 0 HE1 MET A 26 0.681 6.918 -4.304 1.00 0.76 H new ATOM 0 HE2 MET A 26 2.445 6.684 -4.315 1.00 0.76 H new ATOM 0 HE3 MET A 26 1.365 5.294 -4.055 1.00 0.76 H new ATOM 412 N GLY A 27 5.755 2.767 -1.280 1.00 0.39 N ATOM 413 CA GLY A 27 6.821 1.906 -1.732 1.00 0.39 C ATOM 414 C GLY A 27 6.435 0.453 -1.630 1.00 0.32 C ATOM 415 O GLY A 27 5.667 0.071 -0.746 1.00 0.33 O ATOM 0 H GLY A 27 5.223 2.405 -0.488 1.00 0.39 H new ATOM 0 HA2 GLY A 27 7.071 2.146 -2.765 1.00 0.39 H new ATOM 0 HA3 GLY A 27 7.716 2.089 -1.137 1.00 0.39 H new ATOM 419 N MET A 28 6.965 -0.354 -2.526 1.00 0.28 N ATOM 420 CA MET A 28 6.615 -1.759 -2.582 1.00 0.27 C ATOM 421 C MET A 28 7.838 -2.628 -2.317 1.00 0.26 C ATOM 422 O MET A 28 8.953 -2.272 -2.681 1.00 0.31 O ATOM 423 CB MET A 28 6.012 -2.086 -3.955 1.00 0.34 C ATOM 424 CG MET A 28 5.650 -3.551 -4.149 1.00 0.45 C ATOM 425 SD MET A 28 4.938 -3.875 -5.775 1.00 0.87 S ATOM 426 CE MET A 28 4.782 -5.661 -5.726 1.00 0.72 C ATOM 0 H MET A 28 7.643 -0.059 -3.229 1.00 0.28 H new ATOM 0 HA MET A 28 5.876 -1.970 -1.809 1.00 0.27 H new ATOM 0 HB2 MET A 28 5.117 -1.481 -4.099 1.00 0.34 H new ATOM 0 HB3 MET A 28 6.722 -1.794 -4.729 1.00 0.34 H new ATOM 0 HG2 MET A 28 6.542 -4.163 -4.018 1.00 0.45 H new ATOM 0 HG3 MET A 28 4.940 -3.852 -3.378 1.00 0.45 H new ATOM 0 HE1 MET A 28 4.355 -6.015 -6.664 1.00 0.72 H new ATOM 0 HE2 MET A 28 5.766 -6.108 -5.584 1.00 0.72 H new ATOM 0 HE3 MET A 28 4.131 -5.947 -4.900 1.00 0.72 H new ATOM 436 N GLU A 29 7.623 -3.741 -1.647 1.00 0.24 N ATOM 437 CA GLU A 29 8.639 -4.758 -1.473 1.00 0.26 C ATOM 438 C GLU A 29 8.104 -6.059 -2.014 1.00 0.27 C ATOM 439 O GLU A 29 6.909 -6.307 -1.937 1.00 0.29 O ATOM 440 CB GLU A 29 9.005 -4.927 0.003 1.00 0.34 C ATOM 441 CG GLU A 29 10.004 -3.906 0.503 1.00 0.47 C ATOM 442 CD GLU A 29 10.201 -3.965 2.002 1.00 0.56 C ATOM 443 OE1 GLU A 29 9.239 -3.689 2.747 1.00 0.68 O ATOM 444 OE2 GLU A 29 11.311 -4.314 2.446 1.00 1.14 O ATOM 0 H GLU A 29 6.732 -3.967 -1.205 1.00 0.24 H new ATOM 0 HA GLU A 29 9.540 -4.459 -2.008 1.00 0.26 H new ATOM 0 HB2 GLU A 29 8.098 -4.859 0.603 1.00 0.34 H new ATOM 0 HB3 GLU A 29 9.413 -5.926 0.155 1.00 0.34 H new ATOM 0 HG2 GLU A 29 10.962 -4.069 0.008 1.00 0.47 H new ATOM 0 HG3 GLU A 29 9.667 -2.908 0.224 1.00 0.47 H new ATOM 451 N ASN A 30 8.961 -6.884 -2.570 1.00 0.32 N ATOM 452 CA ASN A 30 8.507 -8.178 -3.040 1.00 0.39 C ATOM 453 C ASN A 30 8.635 -9.179 -1.904 1.00 0.42 C ATOM 454 O ASN A 30 9.287 -8.885 -0.903 1.00 0.42 O ATOM 455 CB ASN A 30 9.272 -8.634 -4.296 1.00 0.47 C ATOM 456 CG ASN A 30 10.649 -9.211 -4.036 1.00 0.79 C ATOM 457 OD1 ASN A 30 11.115 -10.061 -4.787 1.00 1.41 O ATOM 458 ND2 ASN A 30 11.310 -8.775 -2.980 1.00 1.12 N ATOM 0 H ASN A 30 9.953 -6.692 -2.707 1.00 0.32 H new ATOM 0 HA ASN A 30 7.461 -8.105 -3.339 1.00 0.39 H new ATOM 0 HB2 ASN A 30 8.674 -9.383 -4.815 1.00 0.47 H new ATOM 0 HB3 ASN A 30 9.373 -7.783 -4.970 1.00 0.47 H new ATOM 0 HD21 ASN A 30 12.236 -9.146 -2.769 1.00 1.12 H new ATOM 0 HD22 ASN A 30 10.894 -8.067 -2.375 1.00 1.12 H new ATOM 465 N LYS A 31 7.986 -10.327 -2.042 1.00 0.48 N ATOM 466 CA LYS A 31 8.004 -11.375 -1.011 1.00 0.54 C ATOM 467 C LYS A 31 9.413 -11.757 -0.535 1.00 0.58 C ATOM 468 O LYS A 31 9.563 -12.468 0.456 1.00 0.69 O ATOM 469 CB LYS A 31 7.286 -12.623 -1.529 1.00 0.62 C ATOM 470 CG LYS A 31 8.117 -13.481 -2.467 1.00 0.66 C ATOM 471 CD LYS A 31 7.350 -14.709 -2.930 1.00 0.78 C ATOM 472 CE LYS A 31 6.382 -14.377 -4.054 1.00 1.32 C ATOM 473 NZ LYS A 31 7.081 -13.945 -5.292 1.00 1.77 N ATOM 0 H LYS A 31 7.432 -10.565 -2.865 1.00 0.48 H new ATOM 0 HA LYS A 31 7.487 -10.958 -0.146 1.00 0.54 H new ATOM 0 HB2 LYS A 31 6.978 -13.230 -0.678 1.00 0.62 H new ATOM 0 HB3 LYS A 31 6.377 -12.316 -2.046 1.00 0.62 H new ATOM 0 HG2 LYS A 31 8.416 -12.890 -3.333 1.00 0.66 H new ATOM 0 HG3 LYS A 31 9.032 -13.792 -1.962 1.00 0.66 H new ATOM 0 HD2 LYS A 31 8.053 -15.471 -3.268 1.00 0.78 H new ATOM 0 HD3 LYS A 31 6.800 -15.133 -2.090 1.00 0.78 H new ATOM 0 HE2 LYS A 31 5.769 -15.251 -4.272 1.00 1.32 H new ATOM 0 HE3 LYS A 31 5.706 -13.587 -3.727 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 6.803 -14.563 -6.081 1.00 1.77 H new ATOM 0 HZ2 LYS A 31 6.821 -12.963 -5.513 1.00 1.77 H new ATOM 0 HZ3 LYS A 31 8.109 -14.007 -5.150 1.00 1.77 H new ATOM 487 N PHE A 32 10.439 -11.298 -1.233 1.00 0.58 N ATOM 488 CA PHE A 32 11.807 -11.609 -0.861 1.00 0.63 C ATOM 489 C PHE A 32 12.414 -10.479 -0.030 1.00 0.56 C ATOM 490 O PHE A 32 13.613 -10.471 0.238 1.00 0.62 O ATOM 491 CB PHE A 32 12.645 -11.896 -2.111 1.00 0.69 C ATOM 492 CG PHE A 32 12.153 -13.093 -2.879 1.00 0.80 C ATOM 493 CD1 PHE A 32 12.635 -14.359 -2.594 1.00 0.95 C ATOM 494 CD2 PHE A 32 11.230 -12.949 -3.900 1.00 0.83 C ATOM 495 CE1 PHE A 32 12.203 -15.461 -3.307 1.00 1.08 C ATOM 496 CE2 PHE A 32 10.789 -14.048 -4.617 1.00 0.96 C ATOM 497 CZ PHE A 32 11.211 -15.305 -4.277 1.00 1.07 C ATOM 0 H PHE A 32 10.349 -10.709 -2.061 1.00 0.58 H new ATOM 0 HA PHE A 32 11.805 -12.506 -0.242 1.00 0.63 H new ATOM 0 HB2 PHE A 32 12.631 -11.021 -2.761 1.00 0.69 H new ATOM 0 HB3 PHE A 32 13.682 -12.059 -1.818 1.00 0.69 H new ATOM 0 HD1 PHE A 32 13.359 -14.487 -1.803 1.00 0.95 H new ATOM 0 HD2 PHE A 32 10.849 -11.967 -4.140 1.00 0.83 H new ATOM 0 HE1 PHE A 32 12.629 -16.435 -3.116 1.00 1.08 H new ATOM 0 HE2 PHE A 32 10.111 -13.913 -5.446 1.00 0.96 H new ATOM 0 HZ PHE A 32 10.779 -16.171 -4.756 1.00 1.07 H new ATOM 507 N GLY A 33 11.575 -9.523 0.372 1.00 0.49 N ATOM 508 CA GLY A 33 11.989 -8.515 1.325 1.00 0.49 C ATOM 509 C GLY A 33 12.884 -7.452 0.733 1.00 0.45 C ATOM 510 O GLY A 33 13.688 -6.848 1.442 1.00 0.54 O ATOM 0 H GLY A 33 10.612 -9.433 0.049 1.00 0.49 H new ATOM 0 HA2 GLY A 33 11.103 -8.039 1.745 1.00 0.49 H new ATOM 0 HA3 GLY A 33 12.512 -9.000 2.150 1.00 0.49 H new ATOM 514 N LYS A 34 12.765 -7.222 -0.564 1.00 0.42 N ATOM 515 CA LYS A 34 13.570 -6.185 -1.199 1.00 0.52 C ATOM 516 C LYS A 34 12.675 -5.099 -1.768 1.00 0.38 C ATOM 517 O LYS A 34 11.555 -5.373 -2.211 1.00 0.72 O ATOM 518 CB LYS A 34 14.514 -6.767 -2.273 1.00 0.85 C ATOM 519 CG LYS A 34 13.839 -7.201 -3.567 1.00 1.17 C ATOM 520 CD LYS A 34 13.833 -6.088 -4.605 1.00 1.92 C ATOM 521 CE LYS A 34 13.036 -6.473 -5.841 1.00 2.73 C ATOM 522 NZ LYS A 34 13.619 -7.649 -6.542 1.00 3.25 N ATOM 0 H LYS A 34 12.135 -7.725 -1.188 1.00 0.42 H new ATOM 0 HA LYS A 34 14.207 -5.737 -0.436 1.00 0.52 H new ATOM 0 HB2 LYS A 34 15.271 -6.020 -2.511 1.00 0.85 H new ATOM 0 HB3 LYS A 34 15.035 -7.625 -1.849 1.00 0.85 H new ATOM 0 HG2 LYS A 34 14.355 -8.072 -3.971 1.00 1.17 H new ATOM 0 HG3 LYS A 34 12.814 -7.507 -3.357 1.00 1.17 H new ATOM 0 HD2 LYS A 34 13.410 -5.184 -4.166 1.00 1.92 H new ATOM 0 HD3 LYS A 34 14.858 -5.853 -4.892 1.00 1.92 H new ATOM 0 HE2 LYS A 34 12.008 -6.696 -5.554 1.00 2.73 H new ATOM 0 HE3 LYS A 34 12.999 -5.626 -6.526 1.00 2.73 H new ATOM 0 HZ1 LYS A 34 13.105 -7.813 -7.431 1.00 3.25 H new ATOM 0 HZ2 LYS A 34 14.622 -7.467 -6.750 1.00 3.25 H new ATOM 0 HZ3 LYS A 34 13.538 -8.490 -5.935 1.00 3.25 H new ATOM 536 N SER A 35 13.184 -3.880 -1.750 1.00 0.46 N ATOM 537 CA SER A 35 12.400 -2.714 -2.102 1.00 0.48 C ATOM 538 C SER A 35 12.354 -2.485 -3.611 1.00 0.58 C ATOM 539 O SER A 35 13.350 -2.651 -4.315 1.00 0.74 O ATOM 540 CB SER A 35 12.953 -1.491 -1.373 1.00 0.69 C ATOM 541 OG SER A 35 14.371 -1.439 -1.455 1.00 1.55 O ATOM 0 H SER A 35 14.149 -3.673 -1.492 1.00 0.46 H new ATOM 0 HA SER A 35 11.371 -2.886 -1.786 1.00 0.48 H new ATOM 0 HB2 SER A 35 12.528 -0.585 -1.804 1.00 0.69 H new ATOM 0 HB3 SER A 35 12.648 -1.519 -0.327 1.00 0.69 H new ATOM 0 HG SER A 35 14.697 -0.645 -0.981 1.00 1.55 H new ATOM 547 N MET A 36 11.180 -2.116 -4.093 1.00 0.58 N ATOM 548 CA MET A 36 10.950 -1.887 -5.508 1.00 0.76 C ATOM 549 C MET A 36 9.886 -0.807 -5.685 1.00 0.87 C ATOM 550 O MET A 36 9.314 -0.325 -4.704 1.00 0.94 O ATOM 551 CB MET A 36 10.503 -3.190 -6.178 1.00 0.81 C ATOM 552 CG MET A 36 9.368 -3.888 -5.441 1.00 1.07 C ATOM 553 SD MET A 36 8.913 -5.470 -6.171 1.00 1.38 S ATOM 554 CE MET A 36 8.152 -4.933 -7.701 1.00 1.15 C ATOM 0 H MET A 36 10.356 -1.966 -3.511 1.00 0.58 H new ATOM 0 HA MET A 36 11.875 -1.552 -5.977 1.00 0.76 H new ATOM 0 HB2 MET A 36 10.186 -2.975 -7.199 1.00 0.81 H new ATOM 0 HB3 MET A 36 11.355 -3.867 -6.244 1.00 0.81 H new ATOM 0 HG2 MET A 36 9.660 -4.045 -4.403 1.00 1.07 H new ATOM 0 HG3 MET A 36 8.495 -3.236 -5.431 1.00 1.07 H new ATOM 0 HE1 MET A 36 7.647 -5.776 -8.172 1.00 1.15 H new ATOM 0 HE2 MET A 36 7.427 -4.147 -7.490 1.00 1.15 H new ATOM 0 HE3 MET A 36 8.919 -4.548 -8.373 1.00 1.15 H new ATOM 564 N ASN A 37 9.634 -0.416 -6.923 1.00 1.03 N ATOM 565 CA ASN A 37 8.582 0.551 -7.204 1.00 1.17 C ATOM 566 C ASN A 37 7.296 -0.168 -7.573 1.00 0.99 C ATOM 567 O ASN A 37 7.322 -1.290 -8.093 1.00 1.03 O ATOM 568 CB ASN A 37 8.994 1.530 -8.311 1.00 1.55 C ATOM 569 CG ASN A 37 9.534 0.845 -9.552 1.00 2.18 C ATOM 570 OD1 ASN A 37 8.782 0.469 -10.449 1.00 2.78 O ATOM 571 ND2 ASN A 37 10.849 0.699 -9.616 1.00 2.51 N ATOM 0 H ASN A 37 10.138 -0.749 -7.745 1.00 1.03 H new ATOM 0 HA ASN A 37 8.413 1.136 -6.300 1.00 1.17 H new ATOM 0 HB2 ASN A 37 8.133 2.138 -8.587 1.00 1.55 H new ATOM 0 HB3 ASN A 37 9.752 2.209 -7.921 1.00 1.55 H new ATOM 0 HD21 ASN A 37 11.274 0.260 -10.433 1.00 2.51 H new ATOM 0 HD22 ASN A 37 11.436 1.026 -8.849 1.00 2.51 H new ATOM 578 N MET A 38 6.172 0.474 -7.295 1.00 1.01 N ATOM 579 CA MET A 38 4.870 -0.142 -7.494 1.00 0.99 C ATOM 580 C MET A 38 4.337 0.160 -8.889 1.00 0.86 C ATOM 581 O MET A 38 4.328 1.316 -9.321 1.00 0.81 O ATOM 582 CB MET A 38 3.886 0.351 -6.423 1.00 1.23 C ATOM 583 CG MET A 38 2.504 -0.283 -6.514 1.00 0.95 C ATOM 584 SD MET A 38 1.410 0.247 -5.181 1.00 1.15 S ATOM 585 CE MET A 38 -0.091 -0.631 -5.609 1.00 1.32 C ATOM 0 H MET A 38 6.136 1.426 -6.929 1.00 1.01 H new ATOM 0 HA MET A 38 4.979 -1.223 -7.401 1.00 0.99 H new ATOM 0 HB2 MET A 38 4.304 0.146 -5.438 1.00 1.23 H new ATOM 0 HB3 MET A 38 3.785 1.433 -6.508 1.00 1.23 H new ATOM 0 HG2 MET A 38 2.053 -0.027 -7.473 1.00 0.95 H new ATOM 0 HG3 MET A 38 2.603 -1.368 -6.488 1.00 0.95 H new ATOM 0 HE1 MET A 38 -0.952 0.014 -5.433 1.00 1.32 H new ATOM 0 HE2 MET A 38 -0.059 -0.915 -6.661 1.00 1.32 H new ATOM 0 HE3 MET A 38 -0.177 -1.527 -4.994 1.00 1.32 H new ATOM 595 N PRO A 39 3.917 -0.886 -9.620 1.00 0.92 N ATOM 596 CA PRO A 39 3.335 -0.729 -10.952 1.00 0.91 C ATOM 597 C PRO A 39 1.998 -0.001 -10.910 1.00 0.76 C ATOM 598 O PRO A 39 1.018 -0.497 -10.344 1.00 0.83 O ATOM 599 CB PRO A 39 3.157 -2.164 -11.454 1.00 1.16 C ATOM 600 CG PRO A 39 3.140 -3.011 -10.226 1.00 1.24 C ATOM 601 CD PRO A 39 3.991 -2.299 -9.209 1.00 1.13 C ATOM 0 HA PRO A 39 3.969 -0.126 -11.602 1.00 0.91 H new ATOM 0 HB2 PRO A 39 2.231 -2.271 -12.019 1.00 1.16 H new ATOM 0 HB3 PRO A 39 3.971 -2.452 -12.119 1.00 1.16 H new ATOM 0 HG2 PRO A 39 2.122 -3.142 -9.858 1.00 1.24 H new ATOM 0 HG3 PRO A 39 3.534 -4.006 -10.434 1.00 1.24 H new ATOM 0 HD2 PRO A 39 3.611 -2.442 -8.198 1.00 1.13 H new ATOM 0 HD3 PRO A 39 5.017 -2.666 -9.218 1.00 1.13 H new ATOM 609 N GLU A 40 1.971 1.181 -11.502 1.00 0.77 N ATOM 610 CA GLU A 40 0.773 1.999 -11.524 1.00 0.69 C ATOM 611 C GLU A 40 -0.244 1.438 -12.510 1.00 0.73 C ATOM 612 O GLU A 40 0.101 1.083 -13.639 1.00 1.09 O ATOM 613 CB GLU A 40 1.127 3.447 -11.888 1.00 0.76 C ATOM 614 CG GLU A 40 -0.078 4.368 -11.975 1.00 0.72 C ATOM 615 CD GLU A 40 0.297 5.818 -12.190 1.00 0.94 C ATOM 616 OE1 GLU A 40 0.611 6.192 -13.341 1.00 1.15 O ATOM 617 OE2 GLU A 40 0.259 6.598 -11.217 1.00 1.09 O ATOM 0 H GLU A 40 2.772 1.597 -11.977 1.00 0.77 H new ATOM 0 HA GLU A 40 0.328 1.986 -10.529 1.00 0.69 H new ATOM 0 HB2 GLU A 40 1.820 3.840 -11.144 1.00 0.76 H new ATOM 0 HB3 GLU A 40 1.648 3.454 -12.845 1.00 0.76 H new ATOM 0 HG2 GLU A 40 -0.720 4.040 -12.792 1.00 0.72 H new ATOM 0 HG3 GLU A 40 -0.661 4.282 -11.058 1.00 0.72 H new ATOM 624 N GLY A 41 -1.494 1.341 -12.076 1.00 0.64 N ATOM 625 CA GLY A 41 -2.548 0.903 -12.967 1.00 0.66 C ATOM 626 C GLY A 41 -3.208 -0.396 -12.542 1.00 0.62 C ATOM 627 O GLY A 41 -4.230 -0.784 -13.109 1.00 0.68 O ATOM 0 H GLY A 41 -1.795 1.557 -11.126 1.00 0.64 H new ATOM 0 HA2 GLY A 41 -3.307 1.683 -13.028 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -2.137 0.780 -13.969 1.00 0.66 H new ATOM 631 N LYS A 42 -2.652 -1.071 -11.544 1.00 0.59 N ATOM 632 CA LYS A 42 -3.211 -2.351 -11.108 1.00 0.59 C ATOM 633 C LYS A 42 -3.655 -2.321 -9.661 1.00 0.52 C ATOM 634 O LYS A 42 -2.989 -1.733 -8.807 1.00 0.54 O ATOM 635 CB LYS A 42 -2.206 -3.481 -11.269 1.00 0.67 C ATOM 636 CG LYS A 42 -1.841 -3.790 -12.710 1.00 0.85 C ATOM 637 CD LYS A 42 -1.215 -5.167 -12.838 1.00 1.45 C ATOM 638 CE LYS A 42 0.051 -5.298 -12.004 1.00 1.85 C ATOM 639 NZ LYS A 42 0.626 -6.667 -12.092 1.00 2.30 N ATOM 0 H LYS A 42 -1.829 -0.763 -11.027 1.00 0.59 H new ATOM 0 HA LYS A 42 -4.077 -2.526 -11.746 1.00 0.59 H new ATOM 0 HB2 LYS A 42 -1.298 -3.225 -10.723 1.00 0.67 H new ATOM 0 HB3 LYS A 42 -2.612 -4.381 -10.808 1.00 0.67 H new ATOM 0 HG2 LYS A 42 -2.734 -3.735 -13.333 1.00 0.85 H new ATOM 0 HG3 LYS A 42 -1.146 -3.037 -13.081 1.00 0.85 H new ATOM 0 HD2 LYS A 42 -1.935 -5.923 -12.525 1.00 1.45 H new ATOM 0 HD3 LYS A 42 -0.982 -5.363 -13.884 1.00 1.45 H new ATOM 0 HE2 LYS A 42 0.788 -4.571 -12.344 1.00 1.85 H new ATOM 0 HE3 LYS A 42 -0.172 -5.063 -10.963 1.00 1.85 H new ATOM 0 HZ1 LYS A 42 1.487 -6.720 -11.512 1.00 2.30 H new ATOM 0 HZ2 LYS A 42 -0.069 -7.358 -11.744 1.00 2.30 H new ATOM 0 HZ3 LYS A 42 0.862 -6.881 -13.082 1.00 2.30 H new ATOM 653 N VAL A 43 -4.766 -2.988 -9.396 1.00 0.48 N ATOM 654 CA VAL A 43 -5.240 -3.160 -8.038 1.00 0.45 C ATOM 655 C VAL A 43 -4.837 -4.548 -7.546 1.00 0.39 C ATOM 656 O VAL A 43 -4.940 -5.534 -8.279 1.00 0.46 O ATOM 657 CB VAL A 43 -6.775 -2.940 -7.912 1.00 0.54 C ATOM 658 CG1 VAL A 43 -7.565 -3.965 -8.703 1.00 0.69 C ATOM 659 CG2 VAL A 43 -7.209 -2.959 -6.455 1.00 0.93 C ATOM 0 H VAL A 43 -5.356 -3.419 -10.107 1.00 0.48 H new ATOM 0 HA VAL A 43 -4.776 -2.399 -7.411 1.00 0.45 H new ATOM 0 HB VAL A 43 -6.988 -1.958 -8.333 1.00 0.54 H new ATOM 0 HG11 VAL A 43 -8.631 -3.772 -8.585 1.00 0.69 H new ATOM 0 HG12 VAL A 43 -7.298 -3.896 -9.757 1.00 0.69 H new ATOM 0 HG13 VAL A 43 -7.334 -4.965 -8.335 1.00 0.69 H new ATOM 0 HG21 VAL A 43 -8.286 -2.803 -6.394 1.00 0.93 H new ATOM 0 HG22 VAL A 43 -6.956 -3.923 -6.013 1.00 0.93 H new ATOM 0 HG23 VAL A 43 -6.696 -2.165 -5.912 1.00 0.93 H new ATOM 669 N MET A 44 -4.340 -4.613 -6.325 1.00 0.35 N ATOM 670 CA MET A 44 -3.872 -5.866 -5.753 1.00 0.36 C ATOM 671 C MET A 44 -4.533 -6.097 -4.405 1.00 0.34 C ATOM 672 O MET A 44 -5.030 -5.155 -3.783 1.00 0.39 O ATOM 673 CB MET A 44 -2.347 -5.866 -5.611 1.00 0.46 C ATOM 674 CG MET A 44 -1.612 -5.798 -6.942 1.00 0.76 C ATOM 675 SD MET A 44 0.185 -5.810 -6.758 1.00 1.31 S ATOM 676 CE MET A 44 0.442 -4.315 -5.806 1.00 1.20 C ATOM 0 H MET A 44 -4.249 -3.808 -5.705 1.00 0.35 H new ATOM 0 HA MET A 44 -4.146 -6.679 -6.426 1.00 0.36 H new ATOM 0 HB2 MET A 44 -2.048 -5.017 -4.996 1.00 0.46 H new ATOM 0 HB3 MET A 44 -2.040 -6.768 -5.081 1.00 0.46 H new ATOM 0 HG2 MET A 44 -1.914 -6.643 -7.561 1.00 0.76 H new ATOM 0 HG3 MET A 44 -1.912 -4.893 -7.470 1.00 0.76 H new ATOM 0 HE1 MET A 44 1.499 -4.050 -5.823 1.00 1.20 H new ATOM 0 HE2 MET A 44 -0.143 -3.503 -6.239 1.00 1.20 H new ATOM 0 HE3 MET A 44 0.126 -4.481 -4.776 1.00 1.20 H new ATOM 686 N GLU A 45 -4.550 -7.344 -3.964 1.00 0.31 N ATOM 687 CA GLU A 45 -5.216 -7.703 -2.724 1.00 0.34 C ATOM 688 C GLU A 45 -4.237 -7.838 -1.571 1.00 0.30 C ATOM 689 O GLU A 45 -3.026 -7.938 -1.759 1.00 0.35 O ATOM 690 CB GLU A 45 -6.018 -8.992 -2.901 1.00 0.47 C ATOM 691 CG GLU A 45 -7.378 -8.757 -3.527 1.00 0.99 C ATOM 692 CD GLU A 45 -8.016 -10.025 -4.047 1.00 1.17 C ATOM 693 OE1 GLU A 45 -7.305 -10.837 -4.671 1.00 1.43 O ATOM 694 OE2 GLU A 45 -9.223 -10.231 -3.807 1.00 1.64 O ATOM 0 H GLU A 45 -4.109 -8.126 -4.448 1.00 0.31 H new ATOM 0 HA GLU A 45 -5.901 -6.892 -2.475 1.00 0.34 H new ATOM 0 HB2 GLU A 45 -5.451 -9.684 -3.524 1.00 0.47 H new ATOM 0 HB3 GLU A 45 -6.148 -9.470 -1.930 1.00 0.47 H new ATOM 0 HG2 GLU A 45 -8.038 -8.301 -2.789 1.00 0.99 H new ATOM 0 HG3 GLU A 45 -7.277 -8.045 -4.346 1.00 0.99 H new ATOM 701 N THR A 46 -4.798 -7.824 -0.380 1.00 0.29 N ATOM 702 CA THR A 46 -4.030 -7.916 0.844 1.00 0.31 C ATOM 703 C THR A 46 -4.435 -9.143 1.644 1.00 0.39 C ATOM 704 O THR A 46 -5.500 -9.719 1.409 1.00 0.49 O ATOM 705 CB THR A 46 -4.248 -6.667 1.703 1.00 0.42 C ATOM 706 OG1 THR A 46 -5.651 -6.496 1.930 1.00 0.53 O ATOM 707 CG2 THR A 46 -3.687 -5.428 1.023 1.00 0.50 C ATOM 0 H THR A 46 -5.805 -7.748 -0.233 1.00 0.29 H new ATOM 0 HA THR A 46 -2.977 -7.996 0.573 1.00 0.31 H new ATOM 0 HB THR A 46 -3.725 -6.799 2.650 1.00 0.42 H new ATOM 0 HG1 THR A 46 -6.092 -6.258 1.088 1.00 0.53 H new ATOM 0 HG21 THR A 46 -3.856 -4.557 1.656 1.00 0.50 H new ATOM 0 HG22 THR A 46 -2.617 -5.555 0.860 1.00 0.50 H new ATOM 0 HG23 THR A 46 -4.185 -5.282 0.065 1.00 0.50 H new ATOM 715 N ARG A 47 -3.584 -9.537 2.586 1.00 0.39 N ATOM 716 CA ARG A 47 -3.871 -10.661 3.473 1.00 0.51 C ATOM 717 C ARG A 47 -5.189 -10.497 4.227 1.00 0.72 C ATOM 718 O ARG A 47 -5.820 -11.491 4.590 1.00 0.92 O ATOM 719 CB ARG A 47 -2.747 -10.849 4.492 1.00 0.54 C ATOM 720 CG ARG A 47 -1.555 -11.616 3.962 1.00 0.95 C ATOM 721 CD ARG A 47 -0.528 -11.870 5.049 1.00 1.27 C ATOM 722 NE ARG A 47 -0.023 -13.239 5.004 1.00 2.09 N ATOM 723 CZ ARG A 47 1.255 -13.569 4.831 1.00 2.77 C ATOM 724 NH1 ARG A 47 2.164 -12.637 4.565 1.00 2.94 N ATOM 725 NH2 ARG A 47 1.614 -14.846 4.890 1.00 3.73 N ATOM 0 H ARG A 47 -2.683 -9.091 2.756 1.00 0.39 H new ATOM 0 HA ARG A 47 -3.951 -11.538 2.830 1.00 0.51 H new ATOM 0 HB2 ARG A 47 -2.413 -9.869 4.833 1.00 0.54 H new ATOM 0 HB3 ARG A 47 -3.144 -11.371 5.363 1.00 0.54 H new ATOM 0 HG2 ARG A 47 -1.889 -12.567 3.546 1.00 0.95 H new ATOM 0 HG3 ARG A 47 -1.094 -11.056 3.148 1.00 0.95 H new ATOM 0 HD2 ARG A 47 0.302 -11.172 4.936 1.00 1.27 H new ATOM 0 HD3 ARG A 47 -0.975 -11.679 6.024 1.00 1.27 H new ATOM 0 HE ARG A 47 -0.697 -13.997 5.113 1.00 2.09 H new ATOM 0 HH11 ARG A 47 1.885 -11.659 4.492 1.00 2.94 H new ATOM 0 HH12 ARG A 47 3.141 -12.900 4.434 1.00 2.94 H new ATOM 0 HH21 ARG A 47 0.913 -15.565 5.067 1.00 3.73 H new ATOM 0 HH22 ARG A 47 2.591 -15.108 4.759 1.00 3.73 H new ATOM 739 N ASP A 48 -5.614 -9.261 4.461 1.00 0.78 N ATOM 740 CA ASP A 48 -6.787 -9.027 5.296 1.00 1.06 C ATOM 741 C ASP A 48 -8.057 -8.863 4.464 1.00 1.04 C ATOM 742 O ASP A 48 -9.148 -8.704 5.014 1.00 1.45 O ATOM 743 CB ASP A 48 -6.586 -7.819 6.211 1.00 1.30 C ATOM 744 CG ASP A 48 -6.398 -6.522 5.457 1.00 1.83 C ATOM 745 OD1 ASP A 48 -5.253 -6.218 5.058 1.00 2.70 O ATOM 746 OD2 ASP A 48 -7.405 -5.818 5.237 1.00 1.79 O ATOM 0 H ASP A 48 -5.173 -8.418 4.092 1.00 0.78 H new ATOM 0 HA ASP A 48 -6.912 -9.913 5.919 1.00 1.06 H new ATOM 0 HB2 ASP A 48 -7.448 -7.725 6.872 1.00 1.30 H new ATOM 0 HB3 ASP A 48 -5.716 -7.992 6.844 1.00 1.30 H new ATOM 751 N GLY A 49 -7.923 -8.900 3.142 1.00 0.68 N ATOM 752 CA GLY A 49 -9.096 -8.955 2.302 1.00 0.72 C ATOM 753 C GLY A 49 -9.515 -7.614 1.739 1.00 0.70 C ATOM 754 O GLY A 49 -10.663 -7.449 1.331 1.00 0.77 O ATOM 0 H GLY A 49 -7.032 -8.893 2.646 1.00 0.68 H new ATOM 0 HA2 GLY A 49 -8.907 -9.641 1.476 1.00 0.72 H new ATOM 0 HA3 GLY A 49 -9.923 -9.370 2.878 1.00 0.72 H new ATOM 758 N THR A 50 -8.605 -6.653 1.695 1.00 0.65 N ATOM 759 CA THR A 50 -8.909 -5.382 1.059 1.00 0.69 C ATOM 760 C THR A 50 -8.065 -5.228 -0.199 1.00 0.55 C ATOM 761 O THR A 50 -7.114 -5.987 -0.412 1.00 0.52 O ATOM 762 CB THR A 50 -8.698 -4.171 1.999 1.00 0.83 C ATOM 763 OG1 THR A 50 -9.246 -2.993 1.401 1.00 1.25 O ATOM 764 CG2 THR A 50 -7.227 -3.928 2.299 1.00 1.35 C ATOM 0 H THR A 50 -7.665 -6.726 2.085 1.00 0.65 H new ATOM 0 HA THR A 50 -9.968 -5.393 0.801 1.00 0.69 H new ATOM 0 HB THR A 50 -9.205 -4.398 2.937 1.00 0.83 H new ATOM 0 HG1 THR A 50 -10.217 -2.980 1.534 1.00 1.25 H new ATOM 0 HG21 THR A 50 -7.128 -3.069 2.962 1.00 1.35 H new ATOM 0 HG22 THR A 50 -6.804 -4.809 2.781 1.00 1.35 H new ATOM 0 HG23 THR A 50 -6.694 -3.732 1.369 1.00 1.35 H new ATOM 772 N LYS A 51 -8.408 -4.253 -1.028 1.00 0.53 N ATOM 773 CA LYS A 51 -7.759 -4.087 -2.316 1.00 0.52 C ATOM 774 C LYS A 51 -7.153 -2.694 -2.412 1.00 0.51 C ATOM 775 O LYS A 51 -7.708 -1.731 -1.879 1.00 0.56 O ATOM 776 CB LYS A 51 -8.763 -4.319 -3.449 1.00 0.59 C ATOM 777 CG LYS A 51 -9.615 -5.570 -3.268 1.00 0.67 C ATOM 778 CD LYS A 51 -10.498 -5.823 -4.480 1.00 1.19 C ATOM 779 CE LYS A 51 -11.606 -6.834 -4.187 1.00 1.26 C ATOM 780 NZ LYS A 51 -11.084 -8.141 -3.702 1.00 1.84 N ATOM 0 H LYS A 51 -9.134 -3.565 -0.829 1.00 0.53 H new ATOM 0 HA LYS A 51 -6.961 -4.823 -2.412 1.00 0.52 H new ATOM 0 HB2 LYS A 51 -9.419 -3.452 -3.524 1.00 0.59 H new ATOM 0 HB3 LYS A 51 -8.222 -4.392 -4.392 1.00 0.59 H new ATOM 0 HG2 LYS A 51 -8.968 -6.431 -3.102 1.00 0.67 H new ATOM 0 HG3 LYS A 51 -10.237 -5.462 -2.379 1.00 0.67 H new ATOM 0 HD2 LYS A 51 -10.943 -4.883 -4.805 1.00 1.19 H new ATOM 0 HD3 LYS A 51 -9.885 -6.187 -5.304 1.00 1.19 H new ATOM 0 HE2 LYS A 51 -12.282 -6.418 -3.440 1.00 1.26 H new ATOM 0 HE3 LYS A 51 -12.192 -6.996 -5.092 1.00 1.26 H new ATOM 0 HZ1 LYS A 51 -11.779 -8.888 -3.902 1.00 1.84 H new ATOM 0 HZ2 LYS A 51 -10.191 -8.360 -4.188 1.00 1.84 H new ATOM 0 HZ3 LYS A 51 -10.917 -8.089 -2.677 1.00 1.84 H new ATOM 794 N ILE A 52 -5.999 -2.597 -3.061 1.00 0.47 N ATOM 795 CA ILE A 52 -5.282 -1.328 -3.182 1.00 0.46 C ATOM 796 C ILE A 52 -4.687 -1.159 -4.580 1.00 0.46 C ATOM 797 O ILE A 52 -4.393 -2.141 -5.258 1.00 0.52 O ATOM 798 CB ILE A 52 -4.141 -1.219 -2.142 1.00 0.48 C ATOM 799 CG1 ILE A 52 -3.182 -2.410 -2.274 1.00 0.49 C ATOM 800 CG2 ILE A 52 -4.703 -1.139 -0.731 1.00 0.66 C ATOM 801 CD1 ILE A 52 -1.971 -2.332 -1.366 1.00 0.51 C ATOM 0 H ILE A 52 -5.536 -3.385 -3.514 1.00 0.47 H new ATOM 0 HA ILE A 52 -6.012 -0.540 -2.999 1.00 0.46 H new ATOM 0 HB ILE A 52 -3.585 -0.302 -2.338 1.00 0.48 H new ATOM 0 HG12 ILE A 52 -3.728 -3.328 -2.056 1.00 0.49 H new ATOM 0 HG13 ILE A 52 -2.844 -2.478 -3.308 1.00 0.49 H new ATOM 0 HG21 ILE A 52 -3.883 -1.063 -0.017 1.00 0.66 H new ATOM 0 HG22 ILE A 52 -5.343 -0.261 -0.644 1.00 0.66 H new ATOM 0 HG23 ILE A 52 -5.286 -2.036 -0.520 1.00 0.66 H new ATOM 0 HD11 ILE A 52 -1.344 -3.210 -1.520 1.00 0.51 H new ATOM 0 HD12 ILE A 52 -1.400 -1.433 -1.598 1.00 0.51 H new ATOM 0 HD13 ILE A 52 -2.297 -2.297 -0.327 1.00 0.51 H new ATOM 813 N ILE A 53 -4.491 0.088 -4.992 1.00 0.42 N ATOM 814 CA ILE A 53 -3.885 0.387 -6.300 1.00 0.41 C ATOM 815 C ILE A 53 -3.223 1.760 -6.283 1.00 0.42 C ATOM 816 O ILE A 53 -3.659 2.661 -5.577 1.00 0.44 O ATOM 817 CB ILE A 53 -4.891 0.309 -7.502 1.00 0.40 C ATOM 818 CG1 ILE A 53 -4.310 0.985 -8.758 1.00 0.43 C ATOM 819 CG2 ILE A 53 -6.228 0.930 -7.156 1.00 0.42 C ATOM 820 CD1 ILE A 53 -5.276 1.092 -9.918 1.00 0.98 C ATOM 0 H ILE A 53 -4.740 0.913 -4.446 1.00 0.42 H new ATOM 0 HA ILE A 53 -3.141 -0.393 -6.461 1.00 0.41 H new ATOM 0 HB ILE A 53 -5.050 -0.749 -7.713 1.00 0.40 H new ATOM 0 HG12 ILE A 53 -3.970 1.986 -8.492 1.00 0.43 H new ATOM 0 HG13 ILE A 53 -3.433 0.426 -9.083 1.00 0.43 H new ATOM 0 HG21 ILE A 53 -6.896 0.856 -8.014 1.00 0.42 H new ATOM 0 HG22 ILE A 53 -6.666 0.403 -6.308 1.00 0.42 H new ATOM 0 HG23 ILE A 53 -6.086 1.979 -6.896 1.00 0.42 H new ATOM 0 HD11 ILE A 53 -4.783 1.580 -10.758 1.00 0.98 H new ATOM 0 HD12 ILE A 53 -5.598 0.094 -10.216 1.00 0.98 H new ATOM 0 HD13 ILE A 53 -6.144 1.678 -9.616 1.00 0.98 H new ATOM 832 N MET A 54 -2.177 1.907 -7.075 1.00 0.44 N ATOM 833 CA MET A 54 -1.519 3.187 -7.239 1.00 0.47 C ATOM 834 C MET A 54 -1.846 3.701 -8.627 1.00 0.48 C ATOM 835 O MET A 54 -1.469 3.089 -9.625 1.00 0.54 O ATOM 836 CB MET A 54 -0.003 3.057 -7.056 1.00 0.52 C ATOM 837 CG MET A 54 0.746 4.366 -7.253 1.00 0.60 C ATOM 838 SD MET A 54 2.523 4.205 -6.991 1.00 1.08 S ATOM 839 CE MET A 54 3.063 5.871 -7.375 1.00 1.50 C ATOM 0 H MET A 54 -1.764 1.149 -7.618 1.00 0.44 H new ATOM 0 HA MET A 54 -1.873 3.886 -6.481 1.00 0.47 H new ATOM 0 HB2 MET A 54 0.203 2.677 -6.055 1.00 0.52 H new ATOM 0 HB3 MET A 54 0.378 2.319 -7.762 1.00 0.52 H new ATOM 0 HG2 MET A 54 0.565 4.734 -8.263 1.00 0.60 H new ATOM 0 HG3 MET A 54 0.349 5.113 -6.566 1.00 0.60 H new ATOM 0 HE1 MET A 54 4.145 5.938 -7.260 1.00 1.50 H new ATOM 0 HE2 MET A 54 2.791 6.114 -8.402 1.00 1.50 H new ATOM 0 HE3 MET A 54 2.582 6.575 -6.696 1.00 1.50 H new ATOM 849 N LYS A 55 -2.598 4.783 -8.682 1.00 0.52 N ATOM 850 CA LYS A 55 -3.009 5.365 -9.946 1.00 0.58 C ATOM 851 C LYS A 55 -3.041 6.876 -9.812 1.00 0.66 C ATOM 852 O LYS A 55 -3.477 7.405 -8.786 1.00 0.70 O ATOM 853 CB LYS A 55 -4.388 4.835 -10.352 1.00 0.72 C ATOM 854 CG LYS A 55 -4.764 5.130 -11.797 1.00 0.95 C ATOM 855 CD LYS A 55 -3.814 4.444 -12.769 1.00 0.94 C ATOM 856 CE LYS A 55 -4.206 4.705 -14.214 1.00 1.11 C ATOM 857 NZ LYS A 55 -5.524 4.103 -14.557 1.00 1.69 N ATOM 0 H LYS A 55 -2.939 5.280 -7.860 1.00 0.52 H new ATOM 0 HA LYS A 55 -2.296 5.087 -10.722 1.00 0.58 H new ATOM 0 HB2 LYS A 55 -4.412 3.757 -10.194 1.00 0.72 H new ATOM 0 HB3 LYS A 55 -5.141 5.271 -9.695 1.00 0.72 H new ATOM 0 HG2 LYS A 55 -5.784 4.795 -11.985 1.00 0.95 H new ATOM 0 HG3 LYS A 55 -4.746 6.207 -11.967 1.00 0.95 H new ATOM 0 HD2 LYS A 55 -2.798 4.799 -12.597 1.00 0.94 H new ATOM 0 HD3 LYS A 55 -3.812 3.370 -12.580 1.00 0.94 H new ATOM 0 HE2 LYS A 55 -4.243 5.780 -14.390 1.00 1.11 H new ATOM 0 HE3 LYS A 55 -3.440 4.300 -14.875 1.00 1.11 H new ATOM 0 HZ1 LYS A 55 -5.666 4.142 -15.587 1.00 1.69 H new ATOM 0 HZ2 LYS A 55 -5.546 3.112 -14.242 1.00 1.69 H new ATOM 0 HZ3 LYS A 55 -6.282 4.634 -14.083 1.00 1.69 H new ATOM 871 N GLY A 56 -2.570 7.566 -10.837 1.00 0.77 N ATOM 872 CA GLY A 56 -2.470 9.010 -10.775 1.00 0.93 C ATOM 873 C GLY A 56 -1.433 9.458 -9.765 1.00 0.94 C ATOM 874 O GLY A 56 -1.573 10.515 -9.147 1.00 1.21 O ATOM 0 H GLY A 56 -2.254 7.152 -11.714 1.00 0.77 H new ATOM 0 HA2 GLY A 56 -2.211 9.399 -11.760 1.00 0.93 H new ATOM 0 HA3 GLY A 56 -3.440 9.431 -10.511 1.00 0.93 H new ATOM 878 N ASN A 57 -0.394 8.633 -9.592 1.00 0.99 N ATOM 879 CA ASN A 57 0.686 8.902 -8.636 1.00 1.05 C ATOM 880 C ASN A 57 0.160 8.956 -7.205 1.00 0.97 C ATOM 881 O ASN A 57 0.784 9.540 -6.318 1.00 1.15 O ATOM 882 CB ASN A 57 1.426 10.198 -8.988 1.00 1.30 C ATOM 883 CG ASN A 57 2.385 10.025 -10.155 1.00 1.96 C ATOM 884 OD1 ASN A 57 3.386 10.737 -10.258 1.00 2.10 O ATOM 885 ND2 ASN A 57 2.095 9.082 -11.039 1.00 2.90 N ATOM 0 H ASN A 57 -0.278 7.762 -10.110 1.00 0.99 H new ATOM 0 HA ASN A 57 1.394 8.076 -8.703 1.00 1.05 H new ATOM 0 HB2 ASN A 57 0.699 10.973 -9.232 1.00 1.30 H new ATOM 0 HB3 ASN A 57 1.980 10.544 -8.115 1.00 1.30 H new ATOM 0 HD21 ASN A 57 2.709 8.926 -11.838 1.00 2.90 H new ATOM 0 HD22 ASN A 57 1.257 8.512 -10.921 1.00 2.90 H new ATOM 892 N GLU A 58 -0.973 8.310 -6.990 1.00 0.86 N ATOM 893 CA GLU A 58 -1.589 8.241 -5.675 1.00 0.84 C ATOM 894 C GLU A 58 -1.978 6.818 -5.356 1.00 0.69 C ATOM 895 O GLU A 58 -2.107 5.988 -6.251 1.00 0.75 O ATOM 896 CB GLU A 58 -2.828 9.124 -5.591 1.00 0.88 C ATOM 897 CG GLU A 58 -2.524 10.608 -5.474 1.00 1.05 C ATOM 898 CD GLU A 58 -3.769 11.444 -5.255 1.00 1.30 C ATOM 899 OE1 GLU A 58 -4.311 11.427 -4.132 1.00 1.66 O ATOM 900 OE2 GLU A 58 -4.219 12.120 -6.209 1.00 1.63 O ATOM 0 H GLU A 58 -1.491 7.820 -7.719 1.00 0.86 H new ATOM 0 HA GLU A 58 -0.856 8.599 -4.952 1.00 0.84 H new ATOM 0 HB2 GLU A 58 -3.440 8.958 -6.477 1.00 0.88 H new ATOM 0 HB3 GLU A 58 -3.423 8.817 -4.731 1.00 0.88 H new ATOM 0 HG2 GLU A 58 -1.833 10.769 -4.647 1.00 1.05 H new ATOM 0 HG3 GLU A 58 -2.020 10.944 -6.380 1.00 1.05 H new ATOM 907 N ILE A 59 -2.160 6.542 -4.085 1.00 0.64 N ATOM 908 CA ILE A 59 -2.581 5.232 -3.655 1.00 0.56 C ATOM 909 C ILE A 59 -4.064 5.231 -3.280 1.00 0.55 C ATOM 910 O ILE A 59 -4.526 6.042 -2.472 1.00 0.63 O ATOM 911 CB ILE A 59 -1.694 4.718 -2.482 1.00 0.62 C ATOM 912 CG1 ILE A 59 -0.795 3.570 -2.958 1.00 0.79 C ATOM 913 CG2 ILE A 59 -2.514 4.278 -1.275 1.00 0.58 C ATOM 914 CD1 ILE A 59 -1.531 2.270 -3.204 1.00 0.92 C ATOM 0 H ILE A 59 -2.022 7.212 -3.329 1.00 0.64 H new ATOM 0 HA ILE A 59 -2.452 4.543 -4.489 1.00 0.56 H new ATOM 0 HB ILE A 59 -1.076 5.556 -2.160 1.00 0.62 H new ATOM 0 HG12 ILE A 59 -0.295 3.872 -3.878 1.00 0.79 H new ATOM 0 HG13 ILE A 59 -0.017 3.399 -2.214 1.00 0.79 H new ATOM 0 HG21 ILE A 59 -1.845 3.929 -0.488 1.00 0.58 H new ATOM 0 HG22 ILE A 59 -3.100 5.120 -0.907 1.00 0.58 H new ATOM 0 HG23 ILE A 59 -3.184 3.469 -1.566 1.00 0.58 H new ATOM 0 HD11 ILE A 59 -0.825 1.510 -3.538 1.00 0.92 H new ATOM 0 HD12 ILE A 59 -2.008 1.942 -2.281 1.00 0.92 H new ATOM 0 HD13 ILE A 59 -2.291 2.421 -3.971 1.00 0.92 H new ATOM 926 N PHE A 60 -4.799 4.345 -3.923 1.00 0.48 N ATOM 927 CA PHE A 60 -6.138 4.006 -3.503 1.00 0.48 C ATOM 928 C PHE A 60 -5.996 2.986 -2.399 1.00 0.48 C ATOM 929 O PHE A 60 -5.526 1.866 -2.606 1.00 0.45 O ATOM 930 CB PHE A 60 -6.946 3.473 -4.705 1.00 0.50 C ATOM 931 CG PHE A 60 -7.937 2.367 -4.414 1.00 0.48 C ATOM 932 CD1 PHE A 60 -7.522 1.050 -4.421 1.00 0.44 C ATOM 933 CD2 PHE A 60 -9.276 2.633 -4.183 1.00 0.69 C ATOM 934 CE1 PHE A 60 -8.400 0.019 -4.207 1.00 0.47 C ATOM 935 CE2 PHE A 60 -10.170 1.595 -3.955 1.00 0.71 C ATOM 936 CZ PHE A 60 -9.724 0.284 -3.973 1.00 0.54 C ATOM 0 H PHE A 60 -4.482 3.841 -4.751 1.00 0.48 H new ATOM 0 HA PHE A 60 -6.686 4.871 -3.130 1.00 0.48 H new ATOM 0 HB2 PHE A 60 -7.487 4.308 -5.150 1.00 0.50 H new ATOM 0 HB3 PHE A 60 -6.243 3.113 -5.456 1.00 0.50 H new ATOM 0 HD1 PHE A 60 -6.481 0.827 -4.599 1.00 0.44 H new ATOM 0 HD2 PHE A 60 -9.627 3.654 -4.180 1.00 0.69 H new ATOM 0 HE1 PHE A 60 -8.048 -1.002 -4.223 1.00 0.47 H new ATOM 0 HE2 PHE A 60 -11.211 1.810 -3.764 1.00 0.71 H new ATOM 0 HZ PHE A 60 -10.417 -0.527 -3.803 1.00 0.54 H new ATOM 946 N ARG A 61 -6.315 3.422 -1.211 1.00 0.60 N ATOM 947 CA ARG A 61 -6.256 2.566 -0.058 1.00 0.70 C ATOM 948 C ARG A 61 -7.640 2.539 0.536 1.00 0.69 C ATOM 949 O ARG A 61 -8.045 3.489 1.213 1.00 0.88 O ATOM 950 CB ARG A 61 -5.210 3.077 0.939 1.00 1.03 C ATOM 951 CG ARG A 61 -4.884 2.095 2.052 1.00 1.21 C ATOM 952 CD ARG A 61 -5.876 2.165 3.201 1.00 1.51 C ATOM 953 NE ARG A 61 -5.789 3.435 3.924 1.00 2.25 N ATOM 954 CZ ARG A 61 -5.494 3.522 5.223 1.00 2.70 C ATOM 955 NH1 ARG A 61 -5.281 2.417 5.928 1.00 2.72 N ATOM 956 NH2 ARG A 61 -5.423 4.710 5.815 1.00 3.56 N ATOM 0 H ARG A 61 -6.621 4.375 -1.015 1.00 0.60 H new ATOM 0 HA ARG A 61 -5.948 1.556 -0.327 1.00 0.70 H new ATOM 0 HB2 ARG A 61 -4.294 3.315 0.398 1.00 1.03 H new ATOM 0 HB3 ARG A 61 -5.569 4.006 1.382 1.00 1.03 H new ATOM 0 HG2 ARG A 61 -4.873 1.083 1.647 1.00 1.21 H new ATOM 0 HG3 ARG A 61 -3.882 2.298 2.429 1.00 1.21 H new ATOM 0 HD2 ARG A 61 -6.887 2.036 2.815 1.00 1.51 H new ATOM 0 HD3 ARG A 61 -5.691 1.342 3.891 1.00 1.51 H new ATOM 0 HE ARG A 61 -5.963 4.298 3.409 1.00 2.25 H new ATOM 0 HH11 ARG A 61 -5.343 1.504 5.477 1.00 2.72 H new ATOM 0 HH12 ARG A 61 -5.055 2.481 6.921 1.00 2.72 H new ATOM 0 HH21 ARG A 61 -5.594 5.559 5.277 1.00 3.56 H new ATOM 0 HH22 ARG A 61 -5.197 4.772 6.808 1.00 3.56 H new ATOM 970 N LEU A 62 -8.325 1.426 0.331 1.00 0.78 N ATOM 971 CA LEU A 62 -9.777 1.349 0.540 1.00 1.07 C ATOM 972 C LEU A 62 -10.557 2.363 -0.308 1.00 1.19 C ATOM 973 O LEU A 62 -11.559 2.017 -0.931 1.00 1.40 O ATOM 974 CB LEU A 62 -10.113 1.608 2.011 1.00 1.26 C ATOM 975 CG LEU A 62 -10.179 0.374 2.899 1.00 1.08 C ATOM 976 CD1 LEU A 62 -11.215 -0.585 2.345 1.00 1.36 C ATOM 977 CD2 LEU A 62 -8.816 -0.292 3.005 1.00 1.32 C ATOM 0 H LEU A 62 -7.902 0.552 0.017 1.00 0.78 H new ATOM 0 HA LEU A 62 -10.074 0.345 0.237 1.00 1.07 H new ATOM 0 HB2 LEU A 62 -9.367 2.289 2.421 1.00 1.26 H new ATOM 0 HB3 LEU A 62 -11.074 2.121 2.061 1.00 1.26 H new ATOM 0 HG LEU A 62 -10.473 0.671 3.906 1.00 1.08 H new ATOM 0 HD11 LEU A 62 -11.266 -1.471 2.978 1.00 1.36 H new ATOM 0 HD12 LEU A 62 -12.189 -0.097 2.325 1.00 1.36 H new ATOM 0 HD13 LEU A 62 -10.935 -0.878 1.333 1.00 1.36 H new ATOM 0 HD21 LEU A 62 -8.889 -1.171 3.645 1.00 1.32 H new ATOM 0 HD22 LEU A 62 -8.480 -0.592 2.013 1.00 1.32 H new ATOM 0 HD23 LEU A 62 -8.100 0.410 3.434 1.00 1.32 H new