USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=23 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 -147:sc= -2.07 (180deg=-1.96!) USER MOD Set 1.2: A 44 MET CE :methyl 164:sc= -1.71 (180deg=-0.41) USER MOD Set 2.1: A 28 MET CE :methyl -175:sc= 0 (180deg=-0.0287) USER MOD Set 2.2: A 36 MET CE :methyl -164:sc= -0.204 (180deg=-0.817) USER MOD Set 3.1: A 3 MET CE :methyl 154:sc= -0.247 (180deg=-1.22) USER MOD Set 3.2: A 9 THR OG1 : rot -114:sc= -0.319! USER MOD Set 3.3: A 19 HIS : no HD1:sc= 1.13 K(o=0.57,f=-17!) USER MOD Set 4.1: A 8 LYS NZ :NH3+ -150:sc= 1.17 (180deg=-0.431) USER MOD Set 4.2: A 10 TYR OH : rot 180:sc= 1 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -7.46! K(o=-7.5!,f=-0.96) USER MOD Single : A 13 GLN : amide:sc= 0.435 K(o=0.44,f=-0.37) USER MOD Single : A 16 SER OG : rot 87:sc= 0.19 USER MOD Single : A 17 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0193) USER MOD Single : A 22 LYS NZ :NH3+ -179:sc= 1.08 (180deg=0.998) USER MOD Single : A 25 LYS NZ :NH3+ 167:sc= -0.0508 (180deg=-0.28) USER MOD Single : A 26 MET CE :methyl 164:sc= -1.39 (180deg=-2.61!) USER MOD Single : A 30 ASN : amide:sc= -1.06 K(o=-1.1,f=-13!) USER MOD Single : A 31 LYS NZ :NH3+ -134:sc= 1.17 (180deg=0.469) USER MOD Single : A 34 LYS NZ :NH3+ -165:sc= -0.0163 (180deg=-0.186) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0435 X(o=-0.044,f=-0.028) USER MOD Single : A 42 LYS NZ :NH3+ -168:sc=-0.000786 (180deg=-0.146) USER MOD Single : A 46 THR OG1 : rot 147:sc= 1.79 USER MOD Single : A 50 THR OG1 : rot 80:sc= 1.25 USER MOD Single : A 51 LYS NZ :NH3+ -124:sc= 1.29 (180deg=-0.371) USER MOD Single : A 54 MET CE :methyl 179:sc= -0.142 (180deg=-0.145) USER MOD Single : A 55 LYS NZ :NH3+ 165:sc= 1.18 (180deg=1.07) USER MOD Single : A 57 ASN : amide:sc= 0.0311 X(o=0.031,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 31 N MET A 3 10.189 1.132 8.848 1.00 0.96 N ATOM 32 CA MET A 3 8.783 1.459 9.047 1.00 0.96 C ATOM 33 C MET A 3 8.612 2.715 9.895 1.00 0.91 C ATOM 34 O MET A 3 7.530 2.988 10.406 1.00 1.26 O ATOM 35 CB MET A 3 8.075 0.278 9.707 1.00 1.43 C ATOM 36 CG MET A 3 8.289 -1.041 8.975 1.00 1.59 C ATOM 37 SD MET A 3 7.142 -2.329 9.494 1.00 2.01 S ATOM 38 CE MET A 3 5.594 -1.592 8.985 1.00 2.17 C ATOM 0 HA MET A 3 8.338 1.658 8.072 1.00 0.96 H new ATOM 0 HB2 MET A 3 8.430 0.178 10.733 1.00 1.43 H new ATOM 0 HB3 MET A 3 7.007 0.487 9.759 1.00 1.43 H new ATOM 0 HG2 MET A 3 8.181 -0.877 7.903 1.00 1.59 H new ATOM 0 HG3 MET A 3 9.310 -1.382 9.144 1.00 1.59 H new ATOM 0 HE1 MET A 3 4.862 -2.377 8.795 1.00 2.17 H new ATOM 0 HE2 MET A 3 5.226 -0.936 9.774 1.00 2.17 H new ATOM 0 HE3 MET A 3 5.749 -1.013 8.075 1.00 2.17 H new ATOM 48 N SER A 4 9.676 3.491 9.999 1.00 0.78 N ATOM 49 CA SER A 4 9.687 4.690 10.823 1.00 0.78 C ATOM 50 C SER A 4 8.988 5.836 10.106 1.00 0.72 C ATOM 51 O SER A 4 8.419 6.728 10.730 1.00 0.81 O ATOM 52 CB SER A 4 11.132 5.070 11.142 1.00 0.86 C ATOM 53 OG SER A 4 11.859 3.937 11.600 1.00 1.47 O ATOM 0 H SER A 4 10.556 3.310 9.516 1.00 0.78 H new ATOM 0 HA SER A 4 9.151 4.491 11.751 1.00 0.78 H new ATOM 0 HB2 SER A 4 11.610 5.480 10.253 1.00 0.86 H new ATOM 0 HB3 SER A 4 11.149 5.851 11.902 1.00 0.86 H new ATOM 0 HG SER A 4 12.782 4.199 11.798 1.00 1.47 H new ATOM 59 N ASN A 5 9.018 5.789 8.785 1.00 0.64 N ATOM 60 CA ASN A 5 8.403 6.822 7.966 1.00 0.64 C ATOM 61 C ASN A 5 7.148 6.294 7.296 1.00 0.57 C ATOM 62 O ASN A 5 6.589 6.910 6.398 1.00 0.68 O ATOM 63 CB ASN A 5 9.379 7.334 6.901 1.00 0.69 C ATOM 64 CG ASN A 5 10.058 6.215 6.114 1.00 1.19 C ATOM 65 OD1 ASN A 5 11.178 6.374 5.635 1.00 1.89 O ATOM 66 ND2 ASN A 5 9.391 5.075 5.976 1.00 1.24 N ATOM 0 H ASN A 5 9.464 5.042 8.253 1.00 0.64 H new ATOM 0 HA ASN A 5 8.137 7.651 8.622 1.00 0.64 H new ATOM 0 HB2 ASN A 5 8.842 7.982 6.208 1.00 0.69 H new ATOM 0 HB3 ASN A 5 10.143 7.945 7.382 1.00 0.69 H new ATOM 0 HD21 ASN A 5 9.807 4.300 5.460 1.00 1.24 H new ATOM 0 HD22 ASN A 5 8.462 4.975 6.386 1.00 1.24 H new ATOM 73 N VAL A 6 6.741 5.121 7.711 1.00 0.44 N ATOM 74 CA VAL A 6 5.585 4.478 7.131 1.00 0.40 C ATOM 75 C VAL A 6 4.371 4.614 8.047 1.00 0.40 C ATOM 76 O VAL A 6 4.445 4.296 9.235 1.00 0.47 O ATOM 77 CB VAL A 6 5.880 2.994 6.862 1.00 0.43 C ATOM 78 CG1 VAL A 6 4.654 2.302 6.313 1.00 0.98 C ATOM 79 CG2 VAL A 6 7.042 2.837 5.896 1.00 1.25 C ATOM 0 H VAL A 6 7.195 4.588 8.453 1.00 0.44 H new ATOM 0 HA VAL A 6 5.359 4.971 6.186 1.00 0.40 H new ATOM 0 HB VAL A 6 6.154 2.529 7.809 1.00 0.43 H new ATOM 0 HG11 VAL A 6 4.881 1.252 6.128 1.00 0.98 H new ATOM 0 HG12 VAL A 6 3.841 2.376 7.035 1.00 0.98 H new ATOM 0 HG13 VAL A 6 4.355 2.778 5.379 1.00 0.98 H new ATOM 0 HG21 VAL A 6 7.230 1.778 5.722 1.00 1.25 H new ATOM 0 HG22 VAL A 6 6.797 3.322 4.951 1.00 1.25 H new ATOM 0 HG23 VAL A 6 7.933 3.299 6.321 1.00 1.25 H new ATOM 89 N VAL A 7 3.261 5.101 7.495 1.00 0.38 N ATOM 90 CA VAL A 7 2.031 5.249 8.274 1.00 0.41 C ATOM 91 C VAL A 7 1.219 3.961 8.260 1.00 0.37 C ATOM 92 O VAL A 7 0.415 3.711 9.160 1.00 0.42 O ATOM 93 CB VAL A 7 1.141 6.420 7.785 1.00 0.52 C ATOM 94 CG1 VAL A 7 1.830 7.750 8.031 1.00 0.94 C ATOM 95 CG2 VAL A 7 0.777 6.273 6.314 1.00 1.03 C ATOM 0 H VAL A 7 3.187 5.397 6.522 1.00 0.38 H new ATOM 0 HA VAL A 7 2.348 5.476 9.292 1.00 0.41 H new ATOM 0 HB VAL A 7 0.215 6.392 8.359 1.00 0.52 H new ATOM 0 HG11 VAL A 7 1.191 8.561 7.682 1.00 0.94 H new ATOM 0 HG12 VAL A 7 2.018 7.870 9.098 1.00 0.94 H new ATOM 0 HG13 VAL A 7 2.776 7.775 7.490 1.00 0.94 H new ATOM 0 HG21 VAL A 7 0.153 7.113 6.008 1.00 1.03 H new ATOM 0 HG22 VAL A 7 1.687 6.259 5.714 1.00 1.03 H new ATOM 0 HG23 VAL A 7 0.231 5.342 6.166 1.00 1.03 H new ATOM 105 N LYS A 8 1.443 3.140 7.240 1.00 0.34 N ATOM 106 CA LYS A 8 0.776 1.853 7.137 1.00 0.35 C ATOM 107 C LYS A 8 1.430 0.997 6.067 1.00 0.31 C ATOM 108 O LYS A 8 1.801 1.482 4.999 1.00 0.35 O ATOM 109 CB LYS A 8 -0.710 2.035 6.824 1.00 0.44 C ATOM 110 CG LYS A 8 -1.514 0.744 6.867 1.00 0.50 C ATOM 111 CD LYS A 8 -1.548 0.149 8.266 1.00 0.57 C ATOM 112 CE LYS A 8 -2.576 -0.967 8.379 1.00 1.01 C ATOM 113 NZ LYS A 8 -3.962 -0.480 8.146 1.00 1.41 N ATOM 0 H LYS A 8 2.083 3.346 6.473 1.00 0.34 H new ATOM 0 HA LYS A 8 0.870 1.348 8.098 1.00 0.35 H new ATOM 0 HB2 LYS A 8 -1.137 2.741 7.536 1.00 0.44 H new ATOM 0 HB3 LYS A 8 -0.810 2.481 5.834 1.00 0.44 H new ATOM 0 HG2 LYS A 8 -2.532 0.938 6.529 1.00 0.50 H new ATOM 0 HG3 LYS A 8 -1.081 0.022 6.175 1.00 0.50 H new ATOM 0 HD2 LYS A 8 -0.561 -0.238 8.521 1.00 0.57 H new ATOM 0 HD3 LYS A 8 -1.780 0.932 8.989 1.00 0.57 H new ATOM 0 HE2 LYS A 8 -2.341 -1.749 7.657 1.00 1.01 H new ATOM 0 HE3 LYS A 8 -2.513 -1.418 9.369 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 -4.630 -1.060 8.693 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 -4.037 0.512 8.448 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 -4.190 -0.552 7.134 1.00 1.41 H new ATOM 127 N THR A 9 1.580 -0.273 6.372 1.00 0.33 N ATOM 128 CA THR A 9 2.133 -1.227 5.439 1.00 0.32 C ATOM 129 C THR A 9 1.122 -2.335 5.177 1.00 0.35 C ATOM 130 O THR A 9 0.371 -2.730 6.070 1.00 0.39 O ATOM 131 CB THR A 9 3.474 -1.793 5.958 1.00 0.33 C ATOM 132 OG1 THR A 9 4.509 -0.825 5.763 1.00 0.40 O ATOM 133 CG2 THR A 9 3.854 -3.100 5.277 1.00 0.33 C ATOM 0 H THR A 9 1.322 -0.673 7.274 1.00 0.33 H new ATOM 0 HA THR A 9 2.342 -0.722 4.496 1.00 0.32 H new ATOM 0 HB THR A 9 3.352 -2.006 7.020 1.00 0.33 H new ATOM 0 HG1 THR A 9 5.155 -1.164 5.109 1.00 0.40 H new ATOM 0 HG21 THR A 9 4.804 -3.456 5.677 1.00 0.33 H new ATOM 0 HG22 THR A 9 3.080 -3.845 5.462 1.00 0.33 H new ATOM 0 HG23 THR A 9 3.951 -2.936 4.204 1.00 0.33 H new ATOM 141 N TYR A 10 1.098 -2.807 3.945 1.00 0.37 N ATOM 142 CA TYR A 10 0.159 -3.819 3.528 1.00 0.42 C ATOM 143 C TYR A 10 0.851 -5.019 2.982 1.00 0.38 C ATOM 144 O TYR A 10 1.725 -4.940 2.120 1.00 0.35 O ATOM 145 CB TYR A 10 -0.844 -3.254 2.538 1.00 0.47 C ATOM 146 CG TYR A 10 -1.848 -2.412 3.255 1.00 0.60 C ATOM 147 CD1 TYR A 10 -2.721 -3.006 4.147 1.00 0.70 C ATOM 148 CD2 TYR A 10 -1.884 -1.041 3.101 1.00 0.68 C ATOM 149 CE1 TYR A 10 -3.616 -2.261 4.864 1.00 0.84 C ATOM 150 CE2 TYR A 10 -2.774 -0.274 3.826 1.00 0.82 C ATOM 151 CZ TYR A 10 -3.642 -0.891 4.707 1.00 0.91 C ATOM 152 OH TYR A 10 -4.519 -0.135 5.449 1.00 1.06 O ATOM 0 H TYR A 10 1.731 -2.496 3.208 1.00 0.37 H new ATOM 0 HA TYR A 10 -0.392 -4.143 4.411 1.00 0.42 H new ATOM 0 HB2 TYR A 10 -0.328 -2.658 1.785 1.00 0.47 H new ATOM 0 HB3 TYR A 10 -1.347 -4.066 2.013 1.00 0.47 H new ATOM 0 HD1 TYR A 10 -2.696 -4.077 4.280 1.00 0.70 H new ATOM 0 HD2 TYR A 10 -1.209 -0.563 2.406 1.00 0.68 H new ATOM 0 HE1 TYR A 10 -4.298 -2.742 5.549 1.00 0.84 H new ATOM 0 HE2 TYR A 10 -2.792 0.799 3.706 1.00 0.82 H new ATOM 0 HH TYR A 10 -4.410 0.812 5.220 1.00 1.06 H new ATOM 162 N ASP A 11 0.441 -6.131 3.515 1.00 0.42 N ATOM 163 CA ASP A 11 1.031 -7.394 3.174 1.00 0.42 C ATOM 164 C ASP A 11 0.190 -8.058 2.117 1.00 0.39 C ATOM 165 O ASP A 11 -1.014 -8.243 2.281 1.00 0.40 O ATOM 166 CB ASP A 11 1.172 -8.298 4.404 1.00 0.52 C ATOM 167 CG ASP A 11 2.179 -7.769 5.404 1.00 1.25 C ATOM 168 OD1 ASP A 11 3.395 -7.979 5.202 1.00 1.94 O ATOM 169 OD2 ASP A 11 1.765 -7.134 6.400 1.00 1.69 O ATOM 0 H ASP A 11 -0.313 -6.190 4.200 1.00 0.42 H new ATOM 0 HA ASP A 11 2.035 -7.221 2.788 1.00 0.42 H new ATOM 0 HB2 ASP A 11 0.201 -8.398 4.890 1.00 0.52 H new ATOM 0 HB3 ASP A 11 1.473 -9.296 4.084 1.00 0.52 H new ATOM 174 N LEU A 12 0.836 -8.407 1.036 1.00 0.38 N ATOM 175 CA LEU A 12 0.178 -9.099 -0.051 1.00 0.41 C ATOM 176 C LEU A 12 0.092 -10.567 0.309 1.00 0.54 C ATOM 177 O LEU A 12 0.955 -11.084 1.025 1.00 1.50 O ATOM 178 CB LEU A 12 0.925 -8.916 -1.375 1.00 0.40 C ATOM 179 CG LEU A 12 1.107 -7.465 -1.839 1.00 0.46 C ATOM 180 CD1 LEU A 12 1.503 -7.420 -3.308 1.00 1.04 C ATOM 181 CD2 LEU A 12 -0.165 -6.659 -1.611 1.00 1.04 C ATOM 0 H LEU A 12 1.827 -8.223 0.880 1.00 0.38 H new ATOM 0 HA LEU A 12 -0.819 -8.681 -0.191 1.00 0.41 H new ATOM 0 HB2 LEU A 12 1.909 -9.375 -1.283 1.00 0.40 H new ATOM 0 HB3 LEU A 12 0.390 -9.462 -2.152 1.00 0.40 H new ATOM 0 HG LEU A 12 1.907 -7.019 -1.248 1.00 0.46 H new ATOM 0 HD11 LEU A 12 1.628 -6.383 -3.620 1.00 1.04 H new ATOM 0 HD12 LEU A 12 2.441 -7.956 -3.448 1.00 1.04 H new ATOM 0 HD13 LEU A 12 0.724 -7.888 -3.909 1.00 1.04 H new ATOM 0 HD21 LEU A 12 -0.011 -5.634 -1.948 1.00 1.04 H new ATOM 0 HD22 LEU A 12 -0.985 -7.106 -2.173 1.00 1.04 H new ATOM 0 HD23 LEU A 12 -0.410 -6.659 -0.549 1.00 1.04 H new ATOM 193 N GLN A 13 -0.947 -11.237 -0.159 1.00 0.65 N ATOM 194 CA GLN A 13 -1.189 -12.627 0.211 1.00 0.62 C ATOM 195 C GLN A 13 -0.087 -13.559 -0.307 1.00 0.62 C ATOM 196 O GLN A 13 -0.076 -14.749 0.008 1.00 0.74 O ATOM 197 CB GLN A 13 -2.551 -13.076 -0.311 1.00 0.69 C ATOM 198 CG GLN A 13 -3.667 -12.091 -0.001 1.00 0.89 C ATOM 199 CD GLN A 13 -5.039 -12.636 -0.338 1.00 1.08 C ATOM 200 OE1 GLN A 13 -5.189 -13.465 -1.237 1.00 1.68 O ATOM 201 NE2 GLN A 13 -6.050 -12.160 0.369 1.00 1.61 N ATOM 0 H GLN A 13 -1.639 -10.843 -0.797 1.00 0.65 H new ATOM 0 HA GLN A 13 -1.180 -12.686 1.299 1.00 0.62 H new ATOM 0 HB2 GLN A 13 -2.490 -13.218 -1.390 1.00 0.69 H new ATOM 0 HB3 GLN A 13 -2.798 -14.044 0.125 1.00 0.69 H new ATOM 0 HG2 GLN A 13 -3.634 -11.832 1.057 1.00 0.89 H new ATOM 0 HG3 GLN A 13 -3.499 -11.170 -0.560 1.00 0.89 H new ATOM 0 HE21 GLN A 13 -5.880 -11.474 1.105 1.00 1.61 H new ATOM 0 HE22 GLN A 13 -7.000 -12.479 0.179 1.00 1.61 H new ATOM 210 N ASP A 14 0.844 -13.015 -1.089 1.00 0.55 N ATOM 211 CA ASP A 14 1.952 -13.798 -1.625 1.00 0.64 C ATOM 212 C ASP A 14 3.192 -13.615 -0.757 1.00 0.54 C ATOM 213 O ASP A 14 4.049 -14.495 -0.676 1.00 0.70 O ATOM 214 CB ASP A 14 2.265 -13.381 -3.069 1.00 0.80 C ATOM 215 CG ASP A 14 3.233 -12.211 -3.155 1.00 1.46 C ATOM 216 OD1 ASP A 14 2.926 -11.131 -2.609 1.00 2.11 O ATOM 217 OD2 ASP A 14 4.312 -12.374 -3.764 1.00 1.98 O ATOM 0 H ASP A 14 0.851 -12.033 -1.365 1.00 0.55 H new ATOM 0 HA ASP A 14 1.661 -14.848 -1.621 1.00 0.64 H new ATOM 0 HB2 ASP A 14 2.685 -14.233 -3.604 1.00 0.80 H new ATOM 0 HB3 ASP A 14 1.336 -13.114 -3.573 1.00 0.80 H new ATOM 222 N GLY A 15 3.271 -12.466 -0.095 1.00 0.55 N ATOM 223 CA GLY A 15 4.404 -12.178 0.752 1.00 0.73 C ATOM 224 C GLY A 15 4.942 -10.777 0.568 1.00 0.75 C ATOM 225 O GLY A 15 5.657 -10.264 1.432 1.00 1.28 O ATOM 0 H GLY A 15 2.566 -11.730 -0.133 1.00 0.55 H new ATOM 0 HA2 GLY A 15 4.115 -12.316 1.794 1.00 0.73 H new ATOM 0 HA3 GLY A 15 5.197 -12.896 0.544 1.00 0.73 H new ATOM 229 N SER A 16 4.618 -10.155 -0.556 1.00 0.37 N ATOM 230 CA SER A 16 5.130 -8.829 -0.855 1.00 0.35 C ATOM 231 C SER A 16 4.526 -7.794 0.092 1.00 0.29 C ATOM 232 O SER A 16 3.451 -8.003 0.651 1.00 0.33 O ATOM 233 CB SER A 16 4.839 -8.467 -2.305 1.00 0.44 C ATOM 234 OG SER A 16 5.180 -9.542 -3.170 1.00 1.07 O ATOM 0 H SER A 16 4.006 -10.546 -1.272 1.00 0.37 H new ATOM 0 HA SER A 16 6.210 -8.832 -0.710 1.00 0.35 H new ATOM 0 HB2 SER A 16 3.783 -8.223 -2.419 1.00 0.44 H new ATOM 0 HB3 SER A 16 5.404 -7.577 -2.583 1.00 0.44 H new ATOM 0 HG SER A 16 4.421 -10.158 -3.242 1.00 1.07 H new ATOM 240 N LYS A 17 5.229 -6.695 0.280 1.00 0.26 N ATOM 241 CA LYS A 17 4.823 -5.680 1.233 1.00 0.28 C ATOM 242 C LYS A 17 4.709 -4.314 0.564 1.00 0.30 C ATOM 243 O LYS A 17 5.639 -3.860 -0.091 1.00 0.43 O ATOM 244 CB LYS A 17 5.847 -5.609 2.366 1.00 0.31 C ATOM 245 CG LYS A 17 6.100 -6.941 3.045 1.00 0.71 C ATOM 246 CD LYS A 17 6.949 -6.773 4.292 1.00 0.66 C ATOM 247 CE LYS A 17 7.054 -8.073 5.071 1.00 0.84 C ATOM 248 NZ LYS A 17 7.779 -9.126 4.313 1.00 1.84 N ATOM 0 H LYS A 17 6.092 -6.481 -0.219 1.00 0.26 H new ATOM 0 HA LYS A 17 3.844 -5.951 1.630 1.00 0.28 H new ATOM 0 HB2 LYS A 17 6.788 -5.229 1.969 1.00 0.31 H new ATOM 0 HB3 LYS A 17 5.502 -4.892 3.111 1.00 0.31 H new ATOM 0 HG2 LYS A 17 5.149 -7.403 3.310 1.00 0.71 H new ATOM 0 HG3 LYS A 17 6.600 -7.616 2.351 1.00 0.71 H new ATOM 0 HD2 LYS A 17 7.946 -6.433 4.012 1.00 0.66 H new ATOM 0 HD3 LYS A 17 6.516 -6.000 4.927 1.00 0.66 H new ATOM 0 HE2 LYS A 17 7.568 -7.888 6.015 1.00 0.84 H new ATOM 0 HE3 LYS A 17 6.053 -8.429 5.317 1.00 0.84 H new ATOM 0 HZ1 LYS A 17 7.871 -9.978 4.903 1.00 1.84 H new ATOM 0 HZ2 LYS A 17 7.249 -9.359 3.449 1.00 1.84 H new ATOM 0 HZ3 LYS A 17 8.725 -8.780 4.056 1.00 1.84 H new ATOM 262 N VAL A 18 3.571 -3.663 0.737 1.00 0.28 N ATOM 263 CA VAL A 18 3.371 -2.311 0.240 1.00 0.30 C ATOM 264 C VAL A 18 3.353 -1.357 1.417 1.00 0.31 C ATOM 265 O VAL A 18 2.886 -1.712 2.485 1.00 0.41 O ATOM 266 CB VAL A 18 2.043 -2.202 -0.538 1.00 0.35 C ATOM 267 CG1 VAL A 18 1.760 -0.762 -0.947 1.00 0.39 C ATOM 268 CG2 VAL A 18 2.069 -3.110 -1.758 1.00 0.36 C ATOM 0 H VAL A 18 2.764 -4.053 1.223 1.00 0.28 H new ATOM 0 HA VAL A 18 4.184 -2.057 -0.440 1.00 0.30 H new ATOM 0 HB VAL A 18 1.237 -2.525 0.121 1.00 0.35 H new ATOM 0 HG11 VAL A 18 0.818 -0.717 -1.493 1.00 0.39 H new ATOM 0 HG12 VAL A 18 1.693 -0.137 -0.056 1.00 0.39 H new ATOM 0 HG13 VAL A 18 2.567 -0.400 -1.584 1.00 0.39 H new ATOM 0 HG21 VAL A 18 1.126 -3.022 -2.297 1.00 0.36 H new ATOM 0 HG22 VAL A 18 2.889 -2.816 -2.413 1.00 0.36 H new ATOM 0 HG23 VAL A 18 2.211 -4.143 -1.440 1.00 0.36 H new ATOM 278 N HIS A 19 3.897 -0.172 1.260 1.00 0.29 N ATOM 279 CA HIS A 19 3.893 0.780 2.353 1.00 0.29 C ATOM 280 C HIS A 19 3.407 2.122 1.884 1.00 0.30 C ATOM 281 O HIS A 19 3.883 2.643 0.881 1.00 0.34 O ATOM 282 CB HIS A 19 5.289 0.951 2.959 1.00 0.32 C ATOM 283 CG HIS A 19 6.141 -0.269 2.890 1.00 0.32 C ATOM 284 ND1 HIS A 19 5.829 -1.453 3.506 1.00 0.67 N ATOM 285 CD2 HIS A 19 7.284 -0.485 2.226 1.00 0.37 C ATOM 286 CE1 HIS A 19 6.743 -2.353 3.215 1.00 0.66 C ATOM 287 NE2 HIS A 19 7.642 -1.794 2.438 1.00 0.41 N ATOM 0 H HIS A 19 4.342 0.155 0.402 1.00 0.29 H new ATOM 0 HA HIS A 19 3.222 0.384 3.115 1.00 0.29 H new ATOM 0 HB2 HIS A 19 5.799 1.765 2.444 1.00 0.32 H new ATOM 0 HB3 HIS A 19 5.185 1.249 4.002 1.00 0.32 H new ATOM 0 HD2 HIS A 19 7.825 0.237 1.633 1.00 0.37 H new ATOM 0 HE1 HIS A 19 6.752 -3.377 3.557 1.00 0.66 H new ATOM 0 HE2 HIS A 19 8.468 -2.255 2.056 1.00 0.41 H new ATOM 296 N VAL A 20 2.465 2.669 2.615 1.00 0.31 N ATOM 297 CA VAL A 20 2.047 4.027 2.399 1.00 0.33 C ATOM 298 C VAL A 20 2.840 4.888 3.363 1.00 0.32 C ATOM 299 O VAL A 20 2.758 4.722 4.584 1.00 0.33 O ATOM 300 CB VAL A 20 0.531 4.216 2.608 1.00 0.40 C ATOM 301 CG1 VAL A 20 0.111 5.642 2.264 1.00 0.56 C ATOM 302 CG2 VAL A 20 -0.245 3.212 1.766 1.00 0.81 C ATOM 0 H VAL A 20 1.973 2.188 3.368 1.00 0.31 H new ATOM 0 HA VAL A 20 2.237 4.313 1.364 1.00 0.33 H new ATOM 0 HB VAL A 20 0.303 4.040 3.659 1.00 0.40 H new ATOM 0 HG11 VAL A 20 -0.962 5.753 2.419 1.00 0.56 H new ATOM 0 HG12 VAL A 20 0.644 6.343 2.906 1.00 0.56 H new ATOM 0 HG13 VAL A 20 0.351 5.850 1.221 1.00 0.56 H new ATOM 0 HG21 VAL A 20 -1.314 3.355 1.922 1.00 0.81 H new ATOM 0 HG22 VAL A 20 -0.009 3.361 0.712 1.00 0.81 H new ATOM 0 HG23 VAL A 20 0.032 2.200 2.060 1.00 0.81 H new ATOM 312 N PHE A 21 3.652 5.755 2.814 1.00 0.34 N ATOM 313 CA PHE A 21 4.596 6.508 3.600 1.00 0.37 C ATOM 314 C PHE A 21 3.960 7.765 4.173 1.00 0.39 C ATOM 315 O PHE A 21 2.986 8.289 3.637 1.00 0.40 O ATOM 316 CB PHE A 21 5.819 6.850 2.753 1.00 0.40 C ATOM 317 CG PHE A 21 6.717 5.668 2.485 1.00 0.41 C ATOM 318 CD1 PHE A 21 6.456 4.819 1.423 1.00 0.37 C ATOM 319 CD2 PHE A 21 7.818 5.396 3.293 1.00 0.58 C ATOM 320 CE1 PHE A 21 7.267 3.726 1.170 1.00 0.39 C ATOM 321 CE2 PHE A 21 8.627 4.306 3.038 1.00 0.64 C ATOM 322 CZ PHE A 21 8.399 3.503 2.000 1.00 0.51 C ATOM 0 H PHE A 21 3.678 5.958 1.815 1.00 0.34 H new ATOM 0 HA PHE A 21 4.913 5.893 4.443 1.00 0.37 H new ATOM 0 HB2 PHE A 21 5.487 7.267 1.802 1.00 0.40 H new ATOM 0 HB3 PHE A 21 6.395 7.626 3.257 1.00 0.40 H new ATOM 0 HD1 PHE A 21 5.608 5.012 0.783 1.00 0.37 H new ATOM 0 HD2 PHE A 21 8.042 6.044 4.128 1.00 0.58 H new ATOM 0 HE1 PHE A 21 7.043 3.054 0.355 1.00 0.39 H new ATOM 0 HE2 PHE A 21 9.461 4.101 3.693 1.00 0.64 H new ATOM 0 HZ PHE A 21 9.072 2.685 1.790 1.00 0.51 H new ATOM 332 N LYS A 22 4.533 8.230 5.269 1.00 0.44 N ATOM 333 CA LYS A 22 4.045 9.398 5.996 1.00 0.50 C ATOM 334 C LYS A 22 3.987 10.645 5.116 1.00 0.52 C ATOM 335 O LYS A 22 3.229 11.573 5.393 1.00 0.57 O ATOM 336 CB LYS A 22 4.967 9.652 7.185 1.00 0.61 C ATOM 337 CG LYS A 22 6.410 9.826 6.769 1.00 1.37 C ATOM 338 CD LYS A 22 7.291 10.232 7.940 1.00 1.46 C ATOM 339 CE LYS A 22 6.952 11.627 8.439 1.00 2.02 C ATOM 340 NZ LYS A 22 7.353 12.675 7.464 1.00 2.87 N ATOM 0 H LYS A 22 5.360 7.805 5.688 1.00 0.44 H new ATOM 0 HA LYS A 22 3.028 9.192 6.329 1.00 0.50 H new ATOM 0 HB2 LYS A 22 4.634 10.545 7.715 1.00 0.61 H new ATOM 0 HB3 LYS A 22 4.891 8.819 7.884 1.00 0.61 H new ATOM 0 HG2 LYS A 22 6.780 8.894 6.342 1.00 1.37 H new ATOM 0 HG3 LYS A 22 6.474 10.582 5.987 1.00 1.37 H new ATOM 0 HD2 LYS A 22 7.170 9.515 8.752 1.00 1.46 H new ATOM 0 HD3 LYS A 22 8.338 10.198 7.637 1.00 1.46 H new ATOM 0 HE2 LYS A 22 5.880 11.696 8.626 1.00 2.02 H new ATOM 0 HE3 LYS A 22 7.454 11.805 9.390 1.00 2.02 H new ATOM 0 HZ1 LYS A 22 7.121 13.613 7.848 1.00 2.87 H new ATOM 0 HZ2 LYS A 22 8.377 12.615 7.292 1.00 2.87 H new ATOM 0 HZ3 LYS A 22 6.842 12.531 6.570 1.00 2.87 H new ATOM 354 N ASP A 23 4.773 10.654 4.051 1.00 0.54 N ATOM 355 CA ASP A 23 4.876 11.818 3.192 1.00 0.61 C ATOM 356 C ASP A 23 3.912 11.663 2.045 1.00 0.59 C ATOM 357 O ASP A 23 3.830 12.508 1.153 1.00 0.67 O ATOM 358 CB ASP A 23 6.296 11.995 2.663 1.00 0.68 C ATOM 359 CG ASP A 23 7.316 12.196 3.764 1.00 1.29 C ATOM 360 OD1 ASP A 23 6.929 12.660 4.852 1.00 1.91 O ATOM 361 OD2 ASP A 23 8.510 11.909 3.542 1.00 1.97 O ATOM 0 H ASP A 23 5.350 9.864 3.762 1.00 0.54 H new ATOM 0 HA ASP A 23 4.629 12.707 3.773 1.00 0.61 H new ATOM 0 HB2 ASP A 23 6.571 11.119 2.076 1.00 0.68 H new ATOM 0 HB3 ASP A 23 6.323 12.851 1.989 1.00 0.68 H new ATOM 366 N GLY A 24 3.170 10.575 2.089 1.00 0.53 N ATOM 367 CA GLY A 24 2.159 10.346 1.111 1.00 0.53 C ATOM 368 C GLY A 24 2.558 9.386 0.014 1.00 0.53 C ATOM 369 O GLY A 24 1.703 8.957 -0.755 1.00 0.58 O ATOM 0 H GLY A 24 3.258 9.844 2.795 1.00 0.53 H new ATOM 0 HA2 GLY A 24 1.269 9.960 1.609 1.00 0.53 H new ATOM 0 HA3 GLY A 24 1.884 11.300 0.660 1.00 0.53 H new ATOM 373 N LYS A 25 3.839 9.040 -0.080 1.00 0.50 N ATOM 374 CA LYS A 25 4.297 8.150 -1.140 1.00 0.51 C ATOM 375 C LYS A 25 4.039 6.694 -0.785 1.00 0.42 C ATOM 376 O LYS A 25 3.517 6.394 0.285 1.00 0.41 O ATOM 377 CB LYS A 25 5.790 8.343 -1.407 1.00 0.62 C ATOM 378 CG LYS A 25 6.157 9.744 -1.852 1.00 0.94 C ATOM 379 CD LYS A 25 6.598 10.619 -0.685 1.00 1.49 C ATOM 380 CE LYS A 25 7.874 10.100 -0.031 1.00 1.50 C ATOM 381 NZ LYS A 25 9.000 10.004 -0.998 1.00 1.74 N ATOM 0 H LYS A 25 4.570 9.358 0.557 1.00 0.50 H new ATOM 0 HA LYS A 25 3.734 8.402 -2.038 1.00 0.51 H new ATOM 0 HB2 LYS A 25 6.345 8.103 -0.500 1.00 0.62 H new ATOM 0 HB3 LYS A 25 6.107 7.634 -2.172 1.00 0.62 H new ATOM 0 HG2 LYS A 25 6.959 9.692 -2.588 1.00 0.94 H new ATOM 0 HG3 LYS A 25 5.300 10.203 -2.345 1.00 0.94 H new ATOM 0 HD2 LYS A 25 6.760 11.638 -1.037 1.00 1.49 H new ATOM 0 HD3 LYS A 25 5.801 10.661 0.058 1.00 1.49 H new ATOM 0 HE2 LYS A 25 8.156 10.762 0.788 1.00 1.50 H new ATOM 0 HE3 LYS A 25 7.685 9.118 0.403 1.00 1.50 H new ATOM 0 HZ1 LYS A 25 9.891 9.863 -0.480 1.00 1.74 H new ATOM 0 HZ2 LYS A 25 8.840 9.200 -1.638 1.00 1.74 H new ATOM 0 HZ3 LYS A 25 9.057 10.882 -1.552 1.00 1.74 H new ATOM 395 N MET A 26 4.416 5.798 -1.684 1.00 0.42 N ATOM 396 CA MET A 26 4.247 4.372 -1.468 1.00 0.41 C ATOM 397 C MET A 26 5.468 3.624 -1.967 1.00 0.42 C ATOM 398 O MET A 26 6.080 3.999 -2.970 1.00 0.49 O ATOM 399 CB MET A 26 3.004 3.817 -2.179 1.00 0.47 C ATOM 400 CG MET A 26 1.680 4.407 -1.714 1.00 0.73 C ATOM 401 SD MET A 26 1.351 6.034 -2.420 1.00 1.07 S ATOM 402 CE MET A 26 1.565 5.681 -4.159 1.00 0.76 C ATOM 0 H MET A 26 4.845 6.038 -2.578 1.00 0.42 H new ATOM 0 HA MET A 26 4.119 4.227 -0.395 1.00 0.41 H new ATOM 0 HB2 MET A 26 3.107 3.994 -3.250 1.00 0.47 H new ATOM 0 HB3 MET A 26 2.974 2.737 -2.035 1.00 0.47 H new ATOM 0 HG2 MET A 26 0.871 3.729 -1.984 1.00 0.73 H new ATOM 0 HG3 MET A 26 1.683 4.482 -0.627 1.00 0.73 H new ATOM 0 HE1 MET A 26 1.129 6.486 -4.750 1.00 0.76 H new ATOM 0 HE2 MET A 26 2.628 5.599 -4.386 1.00 0.76 H new ATOM 0 HE3 MET A 26 1.069 4.742 -4.403 1.00 0.76 H new ATOM 412 N GLY A 27 5.822 2.577 -1.250 1.00 0.39 N ATOM 413 CA GLY A 27 6.944 1.753 -1.629 1.00 0.39 C ATOM 414 C GLY A 27 6.614 0.292 -1.477 1.00 0.32 C ATOM 415 O GLY A 27 5.858 -0.082 -0.582 1.00 0.33 O ATOM 0 H GLY A 27 5.345 2.279 -0.399 1.00 0.39 H new ATOM 0 HA2 GLY A 27 7.221 1.962 -2.662 1.00 0.39 H new ATOM 0 HA3 GLY A 27 7.807 2.001 -1.012 1.00 0.39 H new ATOM 419 N MET A 28 7.160 -0.536 -2.343 1.00 0.28 N ATOM 420 CA MET A 28 6.821 -1.946 -2.342 1.00 0.27 C ATOM 421 C MET A 28 8.059 -2.812 -2.162 1.00 0.26 C ATOM 422 O MET A 28 9.140 -2.470 -2.627 1.00 0.31 O ATOM 423 CB MET A 28 6.102 -2.300 -3.649 1.00 0.34 C ATOM 424 CG MET A 28 5.639 -3.745 -3.738 1.00 0.45 C ATOM 425 SD MET A 28 4.720 -4.080 -5.252 1.00 0.87 S ATOM 426 CE MET A 28 4.489 -5.851 -5.120 1.00 0.72 C ATOM 0 H MET A 28 7.837 -0.260 -3.054 1.00 0.28 H new ATOM 0 HA MET A 28 6.158 -2.143 -1.500 1.00 0.27 H new ATOM 0 HB2 MET A 28 5.237 -1.646 -3.763 1.00 0.34 H new ATOM 0 HB3 MET A 28 6.770 -2.093 -4.485 1.00 0.34 H new ATOM 0 HG2 MET A 28 6.505 -4.405 -3.688 1.00 0.45 H new ATOM 0 HG3 MET A 28 5.012 -3.977 -2.877 1.00 0.45 H new ATOM 0 HE1 MET A 28 4.013 -6.224 -6.027 1.00 0.72 H new ATOM 0 HE2 MET A 28 5.457 -6.336 -4.992 1.00 0.72 H new ATOM 0 HE3 MET A 28 3.856 -6.072 -4.261 1.00 0.72 H new ATOM 436 N GLU A 29 7.884 -3.913 -1.457 1.00 0.24 N ATOM 437 CA GLU A 29 8.910 -4.931 -1.315 1.00 0.26 C ATOM 438 C GLU A 29 8.306 -6.261 -1.714 1.00 0.27 C ATOM 439 O GLU A 29 7.110 -6.464 -1.541 1.00 0.29 O ATOM 440 CB GLU A 29 9.417 -5.015 0.128 1.00 0.34 C ATOM 441 CG GLU A 29 10.435 -3.950 0.487 1.00 0.47 C ATOM 442 CD GLU A 29 10.630 -3.818 1.981 1.00 0.56 C ATOM 443 OE1 GLU A 29 9.721 -3.318 2.677 1.00 0.68 O ATOM 444 OE2 GLU A 29 11.696 -4.223 2.475 1.00 1.14 O ATOM 0 H GLU A 29 7.019 -4.129 -0.962 1.00 0.24 H new ATOM 0 HA GLU A 29 9.758 -4.677 -1.951 1.00 0.26 H new ATOM 0 HB2 GLU A 29 8.567 -4.934 0.806 1.00 0.34 H new ATOM 0 HB3 GLU A 29 9.861 -5.997 0.290 1.00 0.34 H new ATOM 0 HG2 GLU A 29 11.389 -4.191 0.019 1.00 0.47 H new ATOM 0 HG3 GLU A 29 10.113 -2.992 0.079 1.00 0.47 H new ATOM 451 N ASN A 30 9.100 -7.158 -2.257 1.00 0.32 N ATOM 452 CA ASN A 30 8.586 -8.470 -2.614 1.00 0.39 C ATOM 453 C ASN A 30 8.658 -9.406 -1.413 1.00 0.42 C ATOM 454 O ASN A 30 9.236 -9.060 -0.380 1.00 0.42 O ATOM 455 CB ASN A 30 9.357 -9.061 -3.800 1.00 0.47 C ATOM 456 CG ASN A 30 10.848 -9.166 -3.545 1.00 0.79 C ATOM 457 OD1 ASN A 30 11.296 -9.285 -2.412 1.00 1.41 O ATOM 458 ND2 ASN A 30 11.633 -9.138 -4.596 1.00 1.12 N ATOM 0 H ASN A 30 10.089 -7.011 -2.460 1.00 0.32 H new ATOM 0 HA ASN A 30 7.544 -8.358 -2.914 1.00 0.39 H new ATOM 0 HB2 ASN A 30 8.962 -10.052 -4.026 1.00 0.47 H new ATOM 0 HB3 ASN A 30 9.187 -8.442 -4.681 1.00 0.47 H new ATOM 0 HD21 ASN A 30 12.643 -9.216 -4.480 1.00 1.12 H new ATOM 0 HD22 ASN A 30 11.233 -9.038 -5.529 1.00 1.12 H new ATOM 465 N LYS A 31 8.042 -10.575 -1.541 1.00 0.48 N ATOM 466 CA LYS A 31 8.131 -11.636 -0.529 1.00 0.54 C ATOM 467 C LYS A 31 9.571 -12.093 -0.240 1.00 0.58 C ATOM 468 O LYS A 31 9.786 -12.998 0.566 1.00 0.69 O ATOM 469 CB LYS A 31 7.288 -12.831 -0.968 1.00 0.62 C ATOM 470 CG LYS A 31 7.555 -13.281 -2.391 1.00 0.66 C ATOM 471 CD LYS A 31 6.655 -14.441 -2.774 1.00 0.78 C ATOM 472 CE LYS A 31 6.727 -14.735 -4.261 1.00 1.32 C ATOM 473 NZ LYS A 31 6.209 -13.604 -5.075 1.00 1.77 N ATOM 0 H LYS A 31 7.466 -10.820 -2.346 1.00 0.48 H new ATOM 0 HA LYS A 31 7.750 -11.214 0.401 1.00 0.54 H new ATOM 0 HB2 LYS A 31 7.477 -13.665 -0.292 1.00 0.62 H new ATOM 0 HB3 LYS A 31 6.233 -12.575 -0.870 1.00 0.62 H new ATOM 0 HG2 LYS A 31 7.392 -12.449 -3.076 1.00 0.66 H new ATOM 0 HG3 LYS A 31 8.599 -13.578 -2.492 1.00 0.66 H new ATOM 0 HD2 LYS A 31 6.946 -15.329 -2.212 1.00 0.78 H new ATOM 0 HD3 LYS A 31 5.626 -14.211 -2.497 1.00 0.78 H new ATOM 0 HE2 LYS A 31 7.760 -14.941 -4.541 1.00 1.32 H new ATOM 0 HE3 LYS A 31 6.152 -15.634 -4.482 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 5.571 -13.969 -5.811 1.00 1.77 H new ATOM 0 HZ2 LYS A 31 5.689 -12.945 -4.462 1.00 1.77 H new ATOM 0 HZ3 LYS A 31 7.004 -13.106 -5.523 1.00 1.77 H new ATOM 487 N PHE A 32 10.551 -11.477 -0.887 1.00 0.58 N ATOM 488 CA PHE A 32 11.947 -11.786 -0.632 1.00 0.63 C ATOM 489 C PHE A 32 12.590 -10.639 0.135 1.00 0.56 C ATOM 490 O PHE A 32 13.769 -10.695 0.483 1.00 0.62 O ATOM 491 CB PHE A 32 12.705 -12.042 -1.937 1.00 0.69 C ATOM 492 CG PHE A 32 12.176 -13.208 -2.721 1.00 0.80 C ATOM 493 CD1 PHE A 32 12.613 -14.494 -2.454 1.00 0.95 C ATOM 494 CD2 PHE A 32 11.244 -13.016 -3.729 1.00 0.83 C ATOM 495 CE1 PHE A 32 12.130 -15.569 -3.177 1.00 1.08 C ATOM 496 CE2 PHE A 32 10.757 -14.086 -4.454 1.00 0.96 C ATOM 497 CZ PHE A 32 11.200 -15.364 -4.177 1.00 1.07 C ATOM 0 H PHE A 32 10.402 -10.758 -1.595 1.00 0.58 H new ATOM 0 HA PHE A 32 11.997 -12.696 -0.035 1.00 0.63 H new ATOM 0 HB2 PHE A 32 12.657 -11.147 -2.557 1.00 0.69 H new ATOM 0 HB3 PHE A 32 13.757 -12.216 -1.708 1.00 0.69 H new ATOM 0 HD1 PHE A 32 13.339 -14.660 -1.672 1.00 0.95 H new ATOM 0 HD2 PHE A 32 10.895 -12.018 -3.950 1.00 0.83 H new ATOM 0 HE1 PHE A 32 12.480 -16.568 -2.960 1.00 1.08 H new ATOM 0 HE2 PHE A 32 10.031 -13.923 -5.237 1.00 0.96 H new ATOM 0 HZ PHE A 32 10.820 -16.202 -4.742 1.00 1.07 H new ATOM 507 N GLY A 33 11.808 -9.592 0.388 1.00 0.49 N ATOM 508 CA GLY A 33 12.285 -8.489 1.186 1.00 0.49 C ATOM 509 C GLY A 33 13.043 -7.478 0.367 1.00 0.45 C ATOM 510 O GLY A 33 13.864 -6.728 0.890 1.00 0.54 O ATOM 0 H GLY A 33 10.850 -9.493 0.051 1.00 0.49 H new ATOM 0 HA2 GLY A 33 11.439 -8.001 1.670 1.00 0.49 H new ATOM 0 HA3 GLY A 33 12.930 -8.869 1.978 1.00 0.49 H new ATOM 514 N LYS A 34 12.786 -7.475 -0.928 1.00 0.42 N ATOM 515 CA LYS A 34 13.488 -6.577 -1.826 1.00 0.52 C ATOM 516 C LYS A 34 12.569 -5.512 -2.369 1.00 0.38 C ATOM 517 O LYS A 34 11.431 -5.780 -2.747 1.00 0.72 O ATOM 518 CB LYS A 34 14.136 -7.358 -2.959 1.00 0.85 C ATOM 519 CG LYS A 34 15.154 -8.350 -2.445 1.00 1.17 C ATOM 520 CD LYS A 34 16.475 -7.680 -2.089 1.00 1.92 C ATOM 521 CE LYS A 34 17.264 -7.284 -3.327 1.00 2.73 C ATOM 522 NZ LYS A 34 17.773 -8.469 -4.063 1.00 3.25 N ATOM 0 H LYS A 34 12.100 -8.080 -1.380 1.00 0.42 H new ATOM 0 HA LYS A 34 14.271 -6.077 -1.256 1.00 0.52 H new ATOM 0 HB2 LYS A 34 13.367 -7.885 -3.523 1.00 0.85 H new ATOM 0 HB3 LYS A 34 14.619 -6.665 -3.648 1.00 0.85 H new ATOM 0 HG2 LYS A 34 14.755 -8.856 -1.565 1.00 1.17 H new ATOM 0 HG3 LYS A 34 15.328 -9.116 -3.201 1.00 1.17 H new ATOM 0 HD2 LYS A 34 16.281 -6.794 -1.484 1.00 1.92 H new ATOM 0 HD3 LYS A 34 17.073 -8.358 -1.479 1.00 1.92 H new ATOM 0 HE2 LYS A 34 16.630 -6.692 -3.987 1.00 2.73 H new ATOM 0 HE3 LYS A 34 18.102 -6.650 -3.036 1.00 2.73 H new ATOM 0 HZ1 LYS A 34 18.504 -8.170 -4.739 1.00 3.25 H new ATOM 0 HZ2 LYS A 34 18.182 -9.147 -3.389 1.00 3.25 H new ATOM 0 HZ3 LYS A 34 16.990 -8.921 -4.577 1.00 3.25 H new ATOM 536 N SER A 35 13.099 -4.314 -2.406 1.00 0.46 N ATOM 537 CA SER A 35 12.336 -3.134 -2.762 1.00 0.48 C ATOM 538 C SER A 35 12.057 -3.068 -4.263 1.00 0.58 C ATOM 539 O SER A 35 12.919 -3.384 -5.084 1.00 0.74 O ATOM 540 CB SER A 35 13.089 -1.893 -2.303 1.00 0.69 C ATOM 541 OG SER A 35 13.389 -1.964 -0.917 1.00 1.55 O ATOM 0 H SER A 35 14.078 -4.125 -2.189 1.00 0.46 H new ATOM 0 HA SER A 35 11.370 -3.185 -2.260 1.00 0.48 H new ATOM 0 HB2 SER A 35 14.012 -1.791 -2.874 1.00 0.69 H new ATOM 0 HB3 SER A 35 12.490 -1.005 -2.504 1.00 0.69 H new ATOM 0 HG SER A 35 13.874 -1.157 -0.646 1.00 1.55 H new ATOM 547 N MET A 36 10.843 -2.665 -4.602 1.00 0.58 N ATOM 548 CA MET A 36 10.420 -2.508 -5.984 1.00 0.76 C ATOM 549 C MET A 36 9.361 -1.413 -6.074 1.00 0.87 C ATOM 550 O MET A 36 8.973 -0.837 -5.057 1.00 0.94 O ATOM 551 CB MET A 36 9.864 -3.827 -6.531 1.00 0.81 C ATOM 552 CG MET A 36 8.766 -4.432 -5.669 1.00 1.07 C ATOM 553 SD MET A 36 8.011 -5.886 -6.421 1.00 1.38 S ATOM 554 CE MET A 36 7.165 -5.139 -7.815 1.00 1.15 C ATOM 0 H MET A 36 10.119 -2.436 -3.921 1.00 0.58 H new ATOM 0 HA MET A 36 11.283 -2.225 -6.587 1.00 0.76 H new ATOM 0 HB2 MET A 36 9.474 -3.658 -7.535 1.00 0.81 H new ATOM 0 HB3 MET A 36 10.679 -4.545 -6.622 1.00 0.81 H new ATOM 0 HG2 MET A 36 9.181 -4.704 -4.698 1.00 1.07 H new ATOM 0 HG3 MET A 36 7.997 -3.681 -5.488 1.00 1.07 H new ATOM 0 HE1 MET A 36 6.430 -5.839 -8.212 1.00 1.15 H new ATOM 0 HE2 MET A 36 6.661 -4.229 -7.490 1.00 1.15 H new ATOM 0 HE3 MET A 36 7.889 -4.895 -8.592 1.00 1.15 H new ATOM 564 N ASN A 37 8.889 -1.132 -7.279 1.00 1.03 N ATOM 565 CA ASN A 37 7.892 -0.086 -7.479 1.00 1.17 C ATOM 566 C ASN A 37 6.523 -0.693 -7.732 1.00 0.99 C ATOM 567 O ASN A 37 6.412 -1.852 -8.129 1.00 1.03 O ATOM 568 CB ASN A 37 8.278 0.827 -8.648 1.00 1.55 C ATOM 569 CG ASN A 37 8.377 0.085 -9.967 1.00 2.18 C ATOM 570 OD1 ASN A 37 7.398 -0.032 -10.709 1.00 2.78 O ATOM 571 ND2 ASN A 37 9.563 -0.413 -10.275 1.00 2.51 N ATOM 0 H ASN A 37 9.178 -1.611 -8.132 1.00 1.03 H new ATOM 0 HA ASN A 37 7.853 0.513 -6.569 1.00 1.17 H new ATOM 0 HB2 ASN A 37 7.540 1.624 -8.739 1.00 1.55 H new ATOM 0 HB3 ASN A 37 9.235 1.302 -8.431 1.00 1.55 H new ATOM 0 HD21 ASN A 37 9.693 -0.915 -11.153 1.00 2.51 H new ATOM 0 HD22 ASN A 37 10.348 -0.295 -9.634 1.00 2.51 H new ATOM 578 N MET A 38 5.484 0.097 -7.502 1.00 1.01 N ATOM 579 CA MET A 38 4.118 -0.352 -7.712 1.00 0.99 C ATOM 580 C MET A 38 3.583 0.197 -9.030 1.00 0.86 C ATOM 581 O MET A 38 3.712 1.391 -9.308 1.00 0.81 O ATOM 582 CB MET A 38 3.227 0.090 -6.548 1.00 1.23 C ATOM 583 CG MET A 38 1.800 -0.422 -6.646 1.00 0.95 C ATOM 584 SD MET A 38 0.788 0.051 -5.231 1.00 1.15 S ATOM 585 CE MET A 38 -0.765 -0.718 -5.675 1.00 1.32 C ATOM 0 H MET A 38 5.564 1.057 -7.168 1.00 1.01 H new ATOM 0 HA MET A 38 4.110 -1.441 -7.758 1.00 0.99 H new ATOM 0 HB2 MET A 38 3.666 -0.258 -5.613 1.00 1.23 H new ATOM 0 HB3 MET A 38 3.211 1.179 -6.507 1.00 1.23 H new ATOM 0 HG2 MET A 38 1.343 -0.038 -7.558 1.00 0.95 H new ATOM 0 HG3 MET A 38 1.814 -1.509 -6.730 1.00 0.95 H new ATOM 0 HE1 MET A 38 -1.591 -0.110 -5.306 1.00 1.32 H new ATOM 0 HE2 MET A 38 -0.833 -0.801 -6.760 1.00 1.32 H new ATOM 0 HE3 MET A 38 -0.819 -1.712 -5.231 1.00 1.32 H new ATOM 595 N PRO A 39 3.006 -0.671 -9.870 1.00 0.92 N ATOM 596 CA PRO A 39 2.450 -0.270 -11.162 1.00 0.91 C ATOM 597 C PRO A 39 1.129 0.490 -11.028 1.00 0.76 C ATOM 598 O PRO A 39 0.227 0.072 -10.298 1.00 0.83 O ATOM 599 CB PRO A 39 2.234 -1.601 -11.881 1.00 1.16 C ATOM 600 CG PRO A 39 2.038 -2.598 -10.793 1.00 1.24 C ATOM 601 CD PRO A 39 2.873 -2.123 -9.637 1.00 1.13 C ATOM 0 HA PRO A 39 3.111 0.416 -11.692 1.00 0.91 H new ATOM 0 HB2 PRO A 39 1.366 -1.558 -12.539 1.00 1.16 H new ATOM 0 HB3 PRO A 39 3.092 -1.858 -12.502 1.00 1.16 H new ATOM 0 HG2 PRO A 39 0.987 -2.667 -10.512 1.00 1.24 H new ATOM 0 HG3 PRO A 39 2.348 -3.592 -11.115 1.00 1.24 H new ATOM 0 HD2 PRO A 39 2.390 -2.332 -8.682 1.00 1.13 H new ATOM 0 HD3 PRO A 39 3.845 -2.615 -9.617 1.00 1.13 H new ATOM 609 N GLU A 40 1.020 1.607 -11.737 1.00 0.77 N ATOM 610 CA GLU A 40 -0.201 2.396 -11.729 1.00 0.69 C ATOM 611 C GLU A 40 -1.284 1.699 -12.543 1.00 0.73 C ATOM 612 O GLU A 40 -1.009 1.147 -13.611 1.00 1.09 O ATOM 613 CB GLU A 40 0.050 3.801 -12.292 1.00 0.76 C ATOM 614 CG GLU A 40 -1.193 4.680 -12.287 1.00 0.72 C ATOM 615 CD GLU A 40 -0.950 6.076 -12.817 1.00 0.94 C ATOM 616 OE1 GLU A 40 -0.210 6.845 -12.165 1.00 1.09 O ATOM 617 OE2 GLU A 40 -1.462 6.399 -13.901 1.00 1.15 O ATOM 0 H GLU A 40 1.764 1.985 -12.324 1.00 0.77 H new ATOM 0 HA GLU A 40 -0.534 2.492 -10.696 1.00 0.69 H new ATOM 0 HB2 GLU A 40 0.832 4.285 -11.707 1.00 0.76 H new ATOM 0 HB3 GLU A 40 0.422 3.715 -13.313 1.00 0.76 H new ATOM 0 HG2 GLU A 40 -1.968 4.202 -12.887 1.00 0.72 H new ATOM 0 HG3 GLU A 40 -1.575 4.749 -11.269 1.00 0.72 H new ATOM 624 N GLY A 41 -2.508 1.712 -12.032 1.00 0.64 N ATOM 625 CA GLY A 41 -3.621 1.129 -12.755 1.00 0.66 C ATOM 626 C GLY A 41 -3.947 -0.280 -12.303 1.00 0.62 C ATOM 627 O GLY A 41 -5.018 -0.806 -12.609 1.00 0.68 O ATOM 0 H GLY A 41 -2.750 2.117 -11.128 1.00 0.64 H new ATOM 0 HA2 GLY A 41 -4.501 1.759 -12.626 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -3.390 1.119 -13.820 1.00 0.66 H new ATOM 631 N LYS A 42 -3.031 -0.897 -11.568 1.00 0.59 N ATOM 632 CA LYS A 42 -3.224 -2.265 -11.108 1.00 0.59 C ATOM 633 C LYS A 42 -3.619 -2.319 -9.645 1.00 0.52 C ATOM 634 O LYS A 42 -2.935 -1.767 -8.784 1.00 0.54 O ATOM 635 CB LYS A 42 -1.958 -3.084 -11.325 1.00 0.67 C ATOM 636 CG LYS A 42 -1.822 -3.625 -12.737 1.00 0.85 C ATOM 637 CD LYS A 42 -2.858 -4.707 -13.008 1.00 1.45 C ATOM 638 CE LYS A 42 -2.849 -5.148 -14.463 1.00 1.85 C ATOM 639 NZ LYS A 42 -3.347 -4.080 -15.368 1.00 2.30 N ATOM 0 H LYS A 42 -2.150 -0.473 -11.278 1.00 0.59 H new ATOM 0 HA LYS A 42 -4.039 -2.689 -11.695 1.00 0.59 H new ATOM 0 HB2 LYS A 42 -1.091 -2.465 -11.096 1.00 0.67 H new ATOM 0 HB3 LYS A 42 -1.949 -3.917 -10.623 1.00 0.67 H new ATOM 0 HG2 LYS A 42 -1.942 -2.813 -13.455 1.00 0.85 H new ATOM 0 HG3 LYS A 42 -0.821 -4.031 -12.880 1.00 0.85 H new ATOM 0 HD2 LYS A 42 -2.662 -5.566 -12.367 1.00 1.45 H new ATOM 0 HD3 LYS A 42 -3.849 -4.335 -12.748 1.00 1.45 H new ATOM 0 HE2 LYS A 42 -1.835 -5.426 -14.752 1.00 1.85 H new ATOM 0 HE3 LYS A 42 -3.468 -6.038 -14.577 1.00 1.85 H new ATOM 0 HZ1 LYS A 42 -3.518 -4.478 -16.313 1.00 2.30 H new ATOM 0 HZ2 LYS A 42 -4.234 -3.691 -14.990 1.00 2.30 H new ATOM 0 HZ3 LYS A 42 -2.637 -3.323 -15.435 1.00 2.30 H new ATOM 653 N VAL A 43 -4.715 -3.010 -9.374 1.00 0.48 N ATOM 654 CA VAL A 43 -5.182 -3.177 -8.014 1.00 0.45 C ATOM 655 C VAL A 43 -4.668 -4.507 -7.468 1.00 0.39 C ATOM 656 O VAL A 43 -4.738 -5.539 -8.136 1.00 0.46 O ATOM 657 CB VAL A 43 -6.730 -3.087 -7.922 1.00 0.54 C ATOM 658 CG1 VAL A 43 -7.406 -4.250 -8.634 1.00 0.69 C ATOM 659 CG2 VAL A 43 -7.192 -2.994 -6.470 1.00 0.93 C ATOM 0 H VAL A 43 -5.295 -3.463 -10.080 1.00 0.48 H new ATOM 0 HA VAL A 43 -4.789 -2.363 -7.405 1.00 0.45 H new ATOM 0 HB VAL A 43 -7.030 -2.172 -8.432 1.00 0.54 H new ATOM 0 HG11 VAL A 43 -8.488 -4.151 -8.547 1.00 0.69 H new ATOM 0 HG12 VAL A 43 -7.125 -4.245 -9.687 1.00 0.69 H new ATOM 0 HG13 VAL A 43 -7.090 -5.189 -8.179 1.00 0.69 H new ATOM 0 HG21 VAL A 43 -8.280 -2.932 -6.438 1.00 0.93 H new ATOM 0 HG22 VAL A 43 -6.862 -3.879 -5.926 1.00 0.93 H new ATOM 0 HG23 VAL A 43 -6.764 -2.104 -6.008 1.00 0.93 H new ATOM 669 N MET A 44 -4.115 -4.475 -6.269 1.00 0.35 N ATOM 670 CA MET A 44 -3.581 -5.672 -5.648 1.00 0.36 C ATOM 671 C MET A 44 -4.312 -5.946 -4.349 1.00 0.34 C ATOM 672 O MET A 44 -4.766 -5.017 -3.680 1.00 0.39 O ATOM 673 CB MET A 44 -2.077 -5.544 -5.397 1.00 0.46 C ATOM 674 CG MET A 44 -1.255 -5.439 -6.673 1.00 0.76 C ATOM 675 SD MET A 44 0.524 -5.489 -6.372 1.00 1.31 S ATOM 676 CE MET A 44 0.742 -4.052 -5.324 1.00 1.20 C ATOM 0 H MET A 44 -4.024 -3.630 -5.705 1.00 0.35 H new ATOM 0 HA MET A 44 -3.733 -6.509 -6.330 1.00 0.36 H new ATOM 0 HB2 MET A 44 -1.893 -4.663 -4.782 1.00 0.46 H new ATOM 0 HB3 MET A 44 -1.737 -6.408 -4.826 1.00 0.46 H new ATOM 0 HG2 MET A 44 -1.528 -6.255 -7.342 1.00 0.76 H new ATOM 0 HG3 MET A 44 -1.505 -4.510 -7.185 1.00 0.76 H new ATOM 0 HE1 MET A 44 1.712 -4.106 -4.829 1.00 1.20 H new ATOM 0 HE2 MET A 44 0.695 -3.148 -5.931 1.00 1.20 H new ATOM 0 HE3 MET A 44 -0.048 -4.026 -4.573 1.00 1.20 H new ATOM 686 N GLU A 45 -4.437 -7.213 -4.005 1.00 0.31 N ATOM 687 CA GLU A 45 -5.183 -7.613 -2.836 1.00 0.34 C ATOM 688 C GLU A 45 -4.239 -7.976 -1.689 1.00 0.30 C ATOM 689 O GLU A 45 -3.144 -8.504 -1.904 1.00 0.35 O ATOM 690 CB GLU A 45 -6.095 -8.775 -3.217 1.00 0.47 C ATOM 691 CG GLU A 45 -6.947 -9.302 -2.091 1.00 0.99 C ATOM 692 CD GLU A 45 -8.022 -10.242 -2.590 1.00 1.17 C ATOM 693 OE1 GLU A 45 -7.700 -11.392 -2.956 1.00 1.43 O ATOM 694 OE2 GLU A 45 -9.193 -9.815 -2.655 1.00 1.64 O ATOM 0 H GLU A 45 -4.026 -7.987 -4.527 1.00 0.31 H new ATOM 0 HA GLU A 45 -5.798 -6.786 -2.481 1.00 0.34 H new ATOM 0 HB2 GLU A 45 -6.748 -8.456 -4.030 1.00 0.47 H new ATOM 0 HB3 GLU A 45 -5.482 -9.589 -3.602 1.00 0.47 H new ATOM 0 HG2 GLU A 45 -6.316 -9.822 -1.371 1.00 0.99 H new ATOM 0 HG3 GLU A 45 -7.410 -8.467 -1.565 1.00 0.99 H new ATOM 701 N THR A 46 -4.691 -7.706 -0.479 1.00 0.29 N ATOM 702 CA THR A 46 -3.853 -7.835 0.700 1.00 0.31 C ATOM 703 C THR A 46 -4.291 -9.011 1.563 1.00 0.39 C ATOM 704 O THR A 46 -5.405 -9.516 1.421 1.00 0.49 O ATOM 705 CB THR A 46 -3.875 -6.547 1.536 1.00 0.42 C ATOM 706 OG1 THR A 46 -5.213 -6.258 1.954 1.00 0.53 O ATOM 707 CG2 THR A 46 -3.321 -5.375 0.736 1.00 0.50 C ATOM 0 H THR A 46 -5.642 -7.393 -0.285 1.00 0.29 H new ATOM 0 HA THR A 46 -2.835 -8.015 0.354 1.00 0.31 H new ATOM 0 HB THR A 46 -3.246 -6.697 2.414 1.00 0.42 H new ATOM 0 HG1 THR A 46 -5.195 -5.830 2.835 1.00 0.53 H new ATOM 0 HG21 THR A 46 -3.346 -4.473 1.347 1.00 0.50 H new ATOM 0 HG22 THR A 46 -2.292 -5.587 0.444 1.00 0.50 H new ATOM 0 HG23 THR A 46 -3.928 -5.225 -0.157 1.00 0.50 H new ATOM 715 N ARG A 47 -3.399 -9.444 2.451 1.00 0.39 N ATOM 716 CA ARG A 47 -3.670 -10.550 3.370 1.00 0.51 C ATOM 717 C ARG A 47 -4.878 -10.266 4.257 1.00 0.72 C ATOM 718 O ARG A 47 -5.540 -11.190 4.729 1.00 0.92 O ATOM 719 CB ARG A 47 -2.464 -10.801 4.268 1.00 0.54 C ATOM 720 CG ARG A 47 -1.258 -11.366 3.551 1.00 0.95 C ATOM 721 CD ARG A 47 -0.114 -11.584 4.523 1.00 1.27 C ATOM 722 NE ARG A 47 1.041 -12.217 3.887 1.00 2.09 N ATOM 723 CZ ARG A 47 2.218 -12.390 4.490 1.00 2.77 C ATOM 724 NH1 ARG A 47 2.423 -11.905 5.712 1.00 2.94 N ATOM 725 NH2 ARG A 47 3.197 -13.029 3.860 1.00 3.73 N ATOM 0 H ARG A 47 -2.468 -9.039 2.555 1.00 0.39 H new ATOM 0 HA ARG A 47 -3.878 -11.427 2.758 1.00 0.51 H new ATOM 0 HB2 ARG A 47 -2.181 -9.863 4.746 1.00 0.54 H new ATOM 0 HB3 ARG A 47 -2.755 -11.489 5.062 1.00 0.54 H new ATOM 0 HG2 ARG A 47 -1.521 -12.310 3.073 1.00 0.95 H new ATOM 0 HG3 ARG A 47 -0.946 -10.684 2.760 1.00 0.95 H new ATOM 0 HD2 ARG A 47 0.187 -10.626 4.947 1.00 1.27 H new ATOM 0 HD3 ARG A 47 -0.456 -12.205 5.350 1.00 1.27 H new ATOM 0 HE ARG A 47 0.941 -12.545 2.926 1.00 2.09 H new ATOM 0 HH11 ARG A 47 1.678 -11.399 6.191 1.00 2.94 H new ATOM 0 HH12 ARG A 47 3.325 -12.040 6.169 1.00 2.94 H new ATOM 0 HH21 ARG A 47 3.048 -13.387 2.916 1.00 3.73 H new ATOM 0 HH22 ARG A 47 4.098 -13.162 4.320 1.00 3.73 H new ATOM 739 N ASP A 48 -5.162 -8.991 4.489 1.00 0.78 N ATOM 740 CA ASP A 48 -6.225 -8.617 5.409 1.00 1.06 C ATOM 741 C ASP A 48 -7.561 -8.549 4.678 1.00 1.04 C ATOM 742 O ASP A 48 -8.621 -8.518 5.304 1.00 1.45 O ATOM 743 CB ASP A 48 -5.919 -7.281 6.092 1.00 1.30 C ATOM 744 CG ASP A 48 -6.065 -6.097 5.161 1.00 1.83 C ATOM 745 OD1 ASP A 48 -5.110 -5.798 4.421 1.00 2.70 O ATOM 746 OD2 ASP A 48 -7.138 -5.462 5.168 1.00 1.79 O ATOM 0 H ASP A 48 -4.675 -8.206 4.057 1.00 0.78 H new ATOM 0 HA ASP A 48 -6.288 -9.383 6.182 1.00 1.06 H new ATOM 0 HB2 ASP A 48 -6.588 -7.152 6.943 1.00 1.30 H new ATOM 0 HB3 ASP A 48 -4.903 -7.304 6.486 1.00 1.30 H new ATOM 751 N GLY A 49 -7.501 -8.523 3.351 1.00 0.68 N ATOM 752 CA GLY A 49 -8.707 -8.564 2.551 1.00 0.72 C ATOM 753 C GLY A 49 -9.077 -7.216 1.972 1.00 0.70 C ATOM 754 O GLY A 49 -10.251 -6.943 1.715 1.00 0.77 O ATOM 0 H GLY A 49 -6.634 -8.474 2.815 1.00 0.68 H new ATOM 0 HA2 GLY A 49 -8.574 -9.278 1.739 1.00 0.72 H new ATOM 0 HA3 GLY A 49 -9.531 -8.929 3.164 1.00 0.72 H new ATOM 758 N THR A 50 -8.087 -6.361 1.783 1.00 0.65 N ATOM 759 CA THR A 50 -8.308 -5.070 1.166 1.00 0.69 C ATOM 760 C THR A 50 -7.646 -5.043 -0.214 1.00 0.55 C ATOM 761 O THR A 50 -6.845 -5.916 -0.543 1.00 0.52 O ATOM 762 CB THR A 50 -7.743 -3.938 2.059 1.00 0.83 C ATOM 763 OG1 THR A 50 -8.300 -4.033 3.375 1.00 1.25 O ATOM 764 CG2 THR A 50 -8.057 -2.560 1.495 1.00 1.35 C ATOM 0 H THR A 50 -7.119 -6.541 2.050 1.00 0.65 H new ATOM 0 HA THR A 50 -9.380 -4.909 1.052 1.00 0.69 H new ATOM 0 HB THR A 50 -6.660 -4.060 2.091 1.00 0.83 H new ATOM 0 HG1 THR A 50 -7.823 -4.722 3.883 1.00 1.25 H new ATOM 0 HG21 THR A 50 -7.643 -1.795 2.152 1.00 1.35 H new ATOM 0 HG22 THR A 50 -7.616 -2.464 0.503 1.00 1.35 H new ATOM 0 HG23 THR A 50 -9.137 -2.433 1.426 1.00 1.35 H new ATOM 772 N LYS A 51 -8.005 -4.062 -1.026 1.00 0.53 N ATOM 773 CA LYS A 51 -7.396 -3.890 -2.330 1.00 0.52 C ATOM 774 C LYS A 51 -6.780 -2.499 -2.427 1.00 0.51 C ATOM 775 O LYS A 51 -7.309 -1.541 -1.854 1.00 0.56 O ATOM 776 CB LYS A 51 -8.437 -4.096 -3.429 1.00 0.59 C ATOM 777 CG LYS A 51 -9.066 -5.483 -3.413 1.00 0.67 C ATOM 778 CD LYS A 51 -10.096 -5.640 -4.513 1.00 1.19 C ATOM 779 CE LYS A 51 -10.798 -6.985 -4.440 1.00 1.26 C ATOM 780 NZ LYS A 51 -9.868 -8.121 -4.666 1.00 1.84 N ATOM 0 H LYS A 51 -8.720 -3.370 -0.801 1.00 0.53 H new ATOM 0 HA LYS A 51 -6.609 -4.633 -2.462 1.00 0.52 H new ATOM 0 HB2 LYS A 51 -9.222 -3.348 -3.321 1.00 0.59 H new ATOM 0 HB3 LYS A 51 -7.969 -3.929 -4.399 1.00 0.59 H new ATOM 0 HG2 LYS A 51 -8.288 -6.237 -3.531 1.00 0.67 H new ATOM 0 HG3 LYS A 51 -9.536 -5.659 -2.445 1.00 0.67 H new ATOM 0 HD2 LYS A 51 -10.833 -4.841 -4.438 1.00 1.19 H new ATOM 0 HD3 LYS A 51 -9.611 -5.535 -5.483 1.00 1.19 H new ATOM 0 HE2 LYS A 51 -11.269 -7.093 -3.463 1.00 1.26 H new ATOM 0 HE3 LYS A 51 -11.594 -7.017 -5.184 1.00 1.26 H new ATOM 0 HZ1 LYS A 51 -10.217 -8.703 -5.454 1.00 1.84 H new ATOM 0 HZ2 LYS A 51 -8.923 -7.755 -4.898 1.00 1.84 H new ATOM 0 HZ3 LYS A 51 -9.813 -8.701 -3.805 1.00 1.84 H new ATOM 794 N ILE A 52 -5.645 -2.403 -3.110 1.00 0.47 N ATOM 795 CA ILE A 52 -4.926 -1.137 -3.249 1.00 0.46 C ATOM 796 C ILE A 52 -4.441 -0.932 -4.688 1.00 0.46 C ATOM 797 O ILE A 52 -4.165 -1.897 -5.399 1.00 0.52 O ATOM 798 CB ILE A 52 -3.708 -1.076 -2.289 1.00 0.48 C ATOM 799 CG1 ILE A 52 -2.755 -2.251 -2.563 1.00 0.49 C ATOM 800 CG2 ILE A 52 -4.170 -1.092 -0.838 1.00 0.66 C ATOM 801 CD1 ILE A 52 -1.562 -2.318 -1.629 1.00 0.51 C ATOM 0 H ILE A 52 -5.199 -3.191 -3.580 1.00 0.47 H new ATOM 0 HA ILE A 52 -5.626 -0.342 -2.990 1.00 0.46 H new ATOM 0 HB ILE A 52 -3.172 -0.144 -2.468 1.00 0.48 H new ATOM 0 HG12 ILE A 52 -3.315 -3.183 -2.486 1.00 0.49 H new ATOM 0 HG13 ILE A 52 -2.395 -2.180 -3.589 1.00 0.49 H new ATOM 0 HG21 ILE A 52 -3.303 -1.049 -0.179 1.00 0.66 H new ATOM 0 HG22 ILE A 52 -4.811 -0.231 -0.651 1.00 0.66 H new ATOM 0 HG23 ILE A 52 -4.728 -2.008 -0.644 1.00 0.66 H new ATOM 0 HD11 ILE A 52 -0.942 -3.175 -1.892 1.00 0.51 H new ATOM 0 HD12 ILE A 52 -0.976 -1.404 -1.722 1.00 0.51 H new ATOM 0 HD13 ILE A 52 -1.910 -2.423 -0.601 1.00 0.51 H new ATOM 813 N ILE A 53 -4.338 0.329 -5.102 1.00 0.42 N ATOM 814 CA ILE A 53 -3.825 0.672 -6.438 1.00 0.41 C ATOM 815 C ILE A 53 -3.310 2.112 -6.467 1.00 0.42 C ATOM 816 O ILE A 53 -3.881 2.992 -5.841 1.00 0.44 O ATOM 817 CB ILE A 53 -4.853 0.412 -7.592 1.00 0.40 C ATOM 818 CG1 ILE A 53 -4.401 1.031 -8.931 1.00 0.43 C ATOM 819 CG2 ILE A 53 -6.241 0.906 -7.231 1.00 0.42 C ATOM 820 CD1 ILE A 53 -4.975 2.406 -9.222 1.00 0.98 C ATOM 0 H ILE A 53 -4.602 1.135 -4.535 1.00 0.42 H new ATOM 0 HA ILE A 53 -2.992 -0.005 -6.628 1.00 0.41 H new ATOM 0 HB ILE A 53 -4.894 -0.670 -7.721 1.00 0.40 H new ATOM 0 HG12 ILE A 53 -3.313 1.098 -8.935 1.00 0.43 H new ATOM 0 HG13 ILE A 53 -4.682 0.357 -9.740 1.00 0.43 H new ATOM 0 HG21 ILE A 53 -6.924 0.707 -8.057 1.00 0.42 H new ATOM 0 HG22 ILE A 53 -6.591 0.388 -6.338 1.00 0.42 H new ATOM 0 HG23 ILE A 53 -6.207 1.978 -7.038 1.00 0.42 H new ATOM 0 HD11 ILE A 53 -4.602 2.760 -10.183 1.00 0.98 H new ATOM 0 HD12 ILE A 53 -6.063 2.347 -9.255 1.00 0.98 H new ATOM 0 HD13 ILE A 53 -4.673 3.100 -8.437 1.00 0.98 H new ATOM 832 N MET A 54 -2.247 2.343 -7.220 1.00 0.44 N ATOM 833 CA MET A 54 -1.562 3.637 -7.250 1.00 0.47 C ATOM 834 C MET A 54 -1.999 4.417 -8.480 1.00 0.48 C ATOM 835 O MET A 54 -2.149 3.850 -9.560 1.00 0.54 O ATOM 836 CB MET A 54 -0.050 3.388 -7.268 1.00 0.52 C ATOM 837 CG MET A 54 0.814 4.630 -7.440 1.00 0.60 C ATOM 838 SD MET A 54 2.577 4.236 -7.394 1.00 1.08 S ATOM 839 CE MET A 54 3.308 5.842 -7.695 1.00 1.50 C ATOM 0 H MET A 54 -1.829 1.641 -7.831 1.00 0.44 H new ATOM 0 HA MET A 54 -1.817 4.225 -6.368 1.00 0.47 H new ATOM 0 HB2 MET A 54 0.231 2.896 -6.337 1.00 0.52 H new ATOM 0 HB3 MET A 54 0.177 2.693 -8.076 1.00 0.52 H new ATOM 0 HG2 MET A 54 0.574 5.111 -8.388 1.00 0.60 H new ATOM 0 HG3 MET A 54 0.581 5.346 -6.652 1.00 0.60 H new ATOM 0 HE1 MET A 54 4.394 5.756 -7.677 1.00 1.50 H new ATOM 0 HE2 MET A 54 2.989 6.210 -8.670 1.00 1.50 H new ATOM 0 HE3 MET A 54 2.986 6.539 -6.921 1.00 1.50 H new ATOM 849 N LYS A 55 -2.229 5.710 -8.301 1.00 0.52 N ATOM 850 CA LYS A 55 -2.649 6.574 -9.391 1.00 0.58 C ATOM 851 C LYS A 55 -2.009 7.931 -9.182 1.00 0.66 C ATOM 852 O LYS A 55 -2.442 8.707 -8.323 1.00 0.70 O ATOM 853 CB LYS A 55 -4.177 6.695 -9.443 1.00 0.72 C ATOM 854 CG LYS A 55 -4.703 7.114 -10.806 1.00 0.95 C ATOM 855 CD LYS A 55 -4.506 6.006 -11.831 1.00 0.94 C ATOM 856 CE LYS A 55 -4.894 6.450 -13.236 1.00 1.11 C ATOM 857 NZ LYS A 55 -3.990 7.508 -13.765 1.00 1.69 N ATOM 0 H LYS A 55 -2.130 6.185 -7.404 1.00 0.52 H new ATOM 0 HA LYS A 55 -2.331 6.150 -10.344 1.00 0.58 H new ATOM 0 HB2 LYS A 55 -4.619 5.737 -9.170 1.00 0.72 H new ATOM 0 HB3 LYS A 55 -4.502 7.421 -8.697 1.00 0.72 H new ATOM 0 HG2 LYS A 55 -5.762 7.361 -10.731 1.00 0.95 H new ATOM 0 HG3 LYS A 55 -4.188 8.016 -11.137 1.00 0.95 H new ATOM 0 HD2 LYS A 55 -3.463 5.690 -11.826 1.00 0.94 H new ATOM 0 HD3 LYS A 55 -5.103 5.140 -11.547 1.00 0.94 H new ATOM 0 HE2 LYS A 55 -4.873 5.590 -13.905 1.00 1.11 H new ATOM 0 HE3 LYS A 55 -5.919 6.822 -13.227 1.00 1.11 H new ATOM 0 HZ1 LYS A 55 -4.125 7.598 -14.792 1.00 1.69 H new ATOM 0 HZ2 LYS A 55 -4.211 8.415 -13.306 1.00 1.69 H new ATOM 0 HZ3 LYS A 55 -3.002 7.251 -13.567 1.00 1.69 H new ATOM 871 N GLY A 56 -0.972 8.210 -9.945 1.00 0.77 N ATOM 872 CA GLY A 56 -0.103 9.300 -9.603 1.00 0.93 C ATOM 873 C GLY A 56 0.744 8.902 -8.421 1.00 0.94 C ATOM 874 O GLY A 56 1.000 7.719 -8.216 1.00 1.21 O ATOM 0 H GLY A 56 -0.719 7.702 -10.792 1.00 0.77 H new ATOM 0 HA2 GLY A 56 0.532 9.556 -10.452 1.00 0.93 H new ATOM 0 HA3 GLY A 56 -0.689 10.188 -9.364 1.00 0.93 H new ATOM 878 N ASN A 57 1.160 9.863 -7.633 1.00 0.99 N ATOM 879 CA ASN A 57 1.948 9.590 -6.442 1.00 1.05 C ATOM 880 C ASN A 57 1.040 9.223 -5.267 1.00 0.97 C ATOM 881 O ASN A 57 1.490 9.103 -4.131 1.00 1.15 O ATOM 882 CB ASN A 57 2.802 10.818 -6.096 1.00 1.30 C ATOM 883 CG ASN A 57 4.087 10.481 -5.351 1.00 1.96 C ATOM 884 OD1 ASN A 57 5.096 11.174 -5.492 1.00 2.10 O ATOM 885 ND2 ASN A 57 4.063 9.432 -4.548 1.00 2.90 N ATOM 0 H ASN A 57 0.967 10.852 -7.792 1.00 0.99 H new ATOM 0 HA ASN A 57 2.605 8.743 -6.640 1.00 1.05 H new ATOM 0 HB2 ASN A 57 3.054 11.345 -7.016 1.00 1.30 H new ATOM 0 HB3 ASN A 57 2.209 11.502 -5.489 1.00 1.30 H new ATOM 0 HD21 ASN A 57 4.897 9.174 -4.021 1.00 2.90 H new ATOM 0 HD22 ASN A 57 3.210 8.880 -4.455 1.00 2.90 H new ATOM 892 N GLU A 58 -0.242 9.041 -5.540 1.00 0.86 N ATOM 893 CA GLU A 58 -1.191 8.676 -4.506 1.00 0.84 C ATOM 894 C GLU A 58 -1.561 7.218 -4.620 1.00 0.69 C ATOM 895 O GLU A 58 -1.146 6.529 -5.554 1.00 0.75 O ATOM 896 CB GLU A 58 -2.469 9.498 -4.604 1.00 0.88 C ATOM 897 CG GLU A 58 -2.274 10.989 -4.380 1.00 1.05 C ATOM 898 CD GLU A 58 -2.077 11.763 -5.667 1.00 1.30 C ATOM 899 OE1 GLU A 58 -3.084 12.217 -6.253 1.00 1.63 O ATOM 900 OE2 GLU A 58 -0.921 11.937 -6.094 1.00 1.66 O ATOM 0 H GLU A 58 -0.648 9.141 -6.471 1.00 0.86 H new ATOM 0 HA GLU A 58 -0.708 8.872 -3.549 1.00 0.84 H new ATOM 0 HB2 GLU A 58 -2.910 9.345 -5.589 1.00 0.88 H new ATOM 0 HB3 GLU A 58 -3.185 9.123 -3.872 1.00 0.88 H new ATOM 0 HG2 GLU A 58 -3.141 11.387 -3.853 1.00 1.05 H new ATOM 0 HG3 GLU A 58 -1.409 11.143 -3.734 1.00 1.05 H new ATOM 907 N ILE A 59 -2.388 6.759 -3.702 1.00 0.64 N ATOM 908 CA ILE A 59 -2.799 5.382 -3.712 1.00 0.56 C ATOM 909 C ILE A 59 -4.252 5.246 -3.277 1.00 0.55 C ATOM 910 O ILE A 59 -4.742 5.977 -2.411 1.00 0.63 O ATOM 911 CB ILE A 59 -1.878 4.493 -2.833 1.00 0.62 C ATOM 912 CG1 ILE A 59 -1.952 3.037 -3.297 1.00 0.79 C ATOM 913 CG2 ILE A 59 -2.254 4.589 -1.359 1.00 0.58 C ATOM 914 CD1 ILE A 59 -0.939 2.132 -2.631 1.00 0.92 C ATOM 0 H ILE A 59 -2.783 7.320 -2.947 1.00 0.64 H new ATOM 0 HA ILE A 59 -2.709 5.028 -4.739 1.00 0.56 H new ATOM 0 HB ILE A 59 -0.857 4.857 -2.945 1.00 0.62 H new ATOM 0 HG12 ILE A 59 -2.953 2.653 -3.100 1.00 0.79 H new ATOM 0 HG13 ILE A 59 -1.803 3.001 -4.376 1.00 0.79 H new ATOM 0 HG21 ILE A 59 -1.590 3.955 -0.772 1.00 0.58 H new ATOM 0 HG22 ILE A 59 -2.158 5.622 -1.025 1.00 0.58 H new ATOM 0 HG23 ILE A 59 -3.284 4.259 -1.224 1.00 0.58 H new ATOM 0 HD11 ILE A 59 -1.053 1.117 -3.011 1.00 0.92 H new ATOM 0 HD12 ILE A 59 0.067 2.490 -2.849 1.00 0.92 H new ATOM 0 HD13 ILE A 59 -1.100 2.136 -1.553 1.00 0.92 H new ATOM 926 N PHE A 60 -4.936 4.347 -3.940 1.00 0.48 N ATOM 927 CA PHE A 60 -6.249 3.901 -3.549 1.00 0.48 C ATOM 928 C PHE A 60 -6.069 2.840 -2.479 1.00 0.48 C ATOM 929 O PHE A 60 -5.433 1.812 -2.707 1.00 0.45 O ATOM 930 CB PHE A 60 -6.973 3.370 -4.813 1.00 0.50 C ATOM 931 CG PHE A 60 -7.906 2.185 -4.647 1.00 0.48 C ATOM 932 CD1 PHE A 60 -7.417 0.927 -4.355 1.00 0.44 C ATOM 933 CD2 PHE A 60 -9.277 2.346 -4.732 1.00 0.69 C ATOM 934 CE1 PHE A 60 -8.279 -0.143 -4.156 1.00 0.47 C ATOM 935 CE2 PHE A 60 -10.136 1.294 -4.541 1.00 0.71 C ATOM 936 CZ PHE A 60 -9.591 -0.021 -4.439 1.00 0.54 C ATOM 0 H PHE A 60 -4.587 3.895 -4.785 1.00 0.48 H new ATOM 0 HA PHE A 60 -6.863 4.700 -3.133 1.00 0.48 H new ATOM 0 HB2 PHE A 60 -7.548 4.192 -5.240 1.00 0.50 H new ATOM 0 HB3 PHE A 60 -6.213 3.098 -5.545 1.00 0.50 H new ATOM 0 HD1 PHE A 60 -6.351 0.774 -4.280 1.00 0.44 H new ATOM 0 HD2 PHE A 60 -9.681 3.323 -4.954 1.00 0.69 H new ATOM 0 HE1 PHE A 60 -7.896 -1.077 -3.773 1.00 0.47 H new ATOM 0 HE2 PHE A 60 -11.201 1.457 -4.469 1.00 0.71 H new ATOM 0 HZ PHE A 60 -10.212 -0.893 -4.584 1.00 0.54 H new ATOM 946 N ARG A 61 -6.521 3.140 -1.284 1.00 0.60 N ATOM 947 CA ARG A 61 -6.580 2.137 -0.249 1.00 0.70 C ATOM 948 C ARG A 61 -8.029 1.925 0.056 1.00 0.69 C ATOM 949 O ARG A 61 -8.630 2.737 0.767 1.00 0.88 O ATOM 950 CB ARG A 61 -5.850 2.576 1.021 1.00 1.03 C ATOM 951 CG ARG A 61 -5.153 1.435 1.756 1.00 1.21 C ATOM 952 CD ARG A 61 -6.135 0.467 2.408 1.00 1.51 C ATOM 953 NE ARG A 61 -6.680 0.987 3.664 1.00 2.25 N ATOM 954 CZ ARG A 61 -7.388 0.257 4.537 1.00 2.70 C ATOM 955 NH1 ARG A 61 -7.663 -1.016 4.288 1.00 2.72 N ATOM 956 NH2 ARG A 61 -7.819 0.808 5.661 1.00 3.56 N ATOM 0 H ARG A 61 -6.851 4.064 -1.006 1.00 0.60 H new ATOM 0 HA ARG A 61 -6.091 1.225 -0.593 1.00 0.70 H new ATOM 0 HB2 ARG A 61 -5.111 3.333 0.761 1.00 1.03 H new ATOM 0 HB3 ARG A 61 -6.565 3.047 1.695 1.00 1.03 H new ATOM 0 HG2 ARG A 61 -4.522 0.889 1.055 1.00 1.21 H new ATOM 0 HG3 ARG A 61 -4.496 1.849 2.521 1.00 1.21 H new ATOM 0 HD2 ARG A 61 -6.953 0.263 1.717 1.00 1.51 H new ATOM 0 HD3 ARG A 61 -5.634 -0.482 2.598 1.00 1.51 H new ATOM 0 HE ARG A 61 -6.510 1.967 3.889 1.00 2.25 H new ATOM 0 HH11 ARG A 61 -7.335 -1.449 3.425 1.00 2.72 H new ATOM 0 HH12 ARG A 61 -8.203 -1.562 4.960 1.00 2.72 H new ATOM 0 HH21 ARG A 61 -7.612 1.786 5.861 1.00 3.56 H new ATOM 0 HH22 ARG A 61 -8.358 0.254 6.327 1.00 3.56 H new ATOM 970 N LEU A 62 -8.574 0.827 -0.457 1.00 0.78 N ATOM 971 CA LEU A 62 -10.014 0.580 -0.372 1.00 1.07 C ATOM 972 C LEU A 62 -10.841 1.705 -1.092 1.00 1.19 C ATOM 973 O LEU A 62 -11.964 1.467 -1.541 1.00 1.40 O ATOM 974 CB LEU A 62 -10.307 0.430 1.147 1.00 1.26 C ATOM 975 CG LEU A 62 -11.732 0.595 1.673 1.00 1.08 C ATOM 976 CD1 LEU A 62 -12.192 2.017 1.502 1.00 1.36 C ATOM 977 CD2 LEU A 62 -12.689 -0.388 1.014 1.00 1.32 C ATOM 0 H LEU A 62 -8.046 0.096 -0.934 1.00 0.78 H new ATOM 0 HA LEU A 62 -10.322 -0.323 -0.900 1.00 1.07 H new ATOM 0 HB2 LEU A 62 -9.964 -0.560 1.446 1.00 1.26 H new ATOM 0 HB3 LEU A 62 -9.683 1.155 1.670 1.00 1.26 H new ATOM 0 HG LEU A 62 -11.730 0.366 2.739 1.00 1.08 H new ATOM 0 HD11 LEU A 62 -13.209 2.119 1.881 1.00 1.36 H new ATOM 0 HD12 LEU A 62 -11.530 2.683 2.056 1.00 1.36 H new ATOM 0 HD13 LEU A 62 -12.171 2.282 0.445 1.00 1.36 H new ATOM 0 HD21 LEU A 62 -13.693 -0.241 1.413 1.00 1.32 H new ATOM 0 HD22 LEU A 62 -12.698 -0.220 -0.063 1.00 1.32 H new ATOM 0 HD23 LEU A 62 -12.362 -1.407 1.220 1.00 1.32 H new