USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=20 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 26 MET CE :methyl -115:sc= -0.342 (180deg=-1.25) USER MOD Set 1.2: A 54 MET CE :methyl 176:sc= -1.57 (180deg=-2.09!) USER MOD Set 2.1: A 16 SER OG : rot 64:sc= 1.17 USER MOD Set 2.2: A 28 MET CE :methyl -171:sc= 0 (180deg=0) USER MOD Set 2.3: A 44 MET CE :methyl -167:sc= -0.152 (180deg=-0.475) USER MOD Set 3.1: A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 9 THR OG1 : rot -101:sc= 0.102 USER MOD Set 3.3: A 19 HIS : no HD1:sc= -0.871 K(o=-0.77,f=-11!) USER MOD Set 4.1: A 8 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0335) USER MOD Set 4.2: A 10 TYR OH : rot 165:sc= -0.278 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -4.22! K(o=-4.2!,f=-0.34) USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 17 LYS NZ :NH3+ -170:sc= -0.0236 (180deg=-0.131) USER MOD Single : A 22 LYS NZ :NH3+ 173:sc=-0.00576 (180deg=-0.0938) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -1.9! C(o=-1.9!,f=-13!) USER MOD Single : A 31 LYS NZ :NH3+ 149:sc= 1.28 (180deg=1.07) USER MOD Single : A 34 LYS NZ :NH3+ -169:sc= -0.0105 (180deg=-0.164) USER MOD Single : A 35 SER OG : rot -6:sc= 1.18 USER MOD Single : A 36 MET CE :methyl 166:sc=-0.000661 (180deg=-0.157) USER MOD Single : A 37 ASN : amide:sc= -0.131 X(o=-0.13,f=-0.052) USER MOD Single : A 38 MET CE :methyl -122:sc= -0.055 (180deg=-1.2) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 129:sc= -0.195 USER MOD Single : A 50 THR OG1 : rot 106:sc= 1.21 USER MOD Single : A 51 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0234) USER MOD Single : A 55 LYS NZ :NH3+ -174:sc= 1.22 (180deg=1.19) USER MOD Single : A 57 ASN : amide:sc= -1.48! K(o=-1.5!,f=0) USER MOD ----------------------------------------------------------------- ATOM 31 N MET A 3 10.275 1.086 9.523 1.00 0.96 N ATOM 32 CA MET A 3 8.909 1.253 10.004 1.00 0.96 C ATOM 33 C MET A 3 8.738 2.580 10.736 1.00 0.91 C ATOM 34 O MET A 3 7.699 2.840 11.336 1.00 1.26 O ATOM 35 CB MET A 3 8.539 0.100 10.927 1.00 1.43 C ATOM 36 CG MET A 3 8.349 -1.196 10.181 1.00 1.59 C ATOM 37 SD MET A 3 6.922 -1.140 9.078 1.00 2.01 S ATOM 38 CE MET A 3 7.263 -2.563 8.058 1.00 2.17 C ATOM 0 HA MET A 3 8.244 1.255 9.140 1.00 0.96 H new ATOM 0 HB2 MET A 3 9.320 -0.027 11.677 1.00 1.43 H new ATOM 0 HB3 MET A 3 7.621 0.346 11.461 1.00 1.43 H new ATOM 0 HG2 MET A 3 9.246 -1.416 9.602 1.00 1.59 H new ATOM 0 HG3 MET A 3 8.223 -2.010 10.895 1.00 1.59 H new ATOM 0 HE1 MET A 3 6.473 -2.676 7.316 1.00 2.17 H new ATOM 0 HE2 MET A 3 8.219 -2.428 7.552 1.00 2.17 H new ATOM 0 HE3 MET A 3 7.306 -3.456 8.682 1.00 2.17 H new ATOM 48 N SER A 4 9.752 3.423 10.660 1.00 0.78 N ATOM 49 CA SER A 4 9.759 4.674 11.398 1.00 0.78 C ATOM 50 C SER A 4 9.057 5.771 10.609 1.00 0.72 C ATOM 51 O SER A 4 8.503 6.710 11.176 1.00 0.81 O ATOM 52 CB SER A 4 11.200 5.085 11.680 1.00 0.86 C ATOM 53 OG SER A 4 11.979 3.967 12.073 1.00 1.47 O ATOM 0 H SER A 4 10.584 3.263 10.093 1.00 0.78 H new ATOM 0 HA SER A 4 9.224 4.530 12.337 1.00 0.78 H new ATOM 0 HB2 SER A 4 11.633 5.540 10.789 1.00 0.86 H new ATOM 0 HB3 SER A 4 11.220 5.841 12.465 1.00 0.86 H new ATOM 0 HG SER A 4 12.900 4.255 12.247 1.00 1.47 H new ATOM 59 N ASN A 5 9.070 5.630 9.293 1.00 0.64 N ATOM 60 CA ASN A 5 8.570 6.671 8.410 1.00 0.64 C ATOM 61 C ASN A 5 7.334 6.213 7.652 1.00 0.57 C ATOM 62 O ASN A 5 6.918 6.844 6.691 1.00 0.68 O ATOM 63 CB ASN A 5 9.672 7.096 7.432 1.00 0.69 C ATOM 64 CG ASN A 5 10.360 5.927 6.740 1.00 1.19 C ATOM 65 OD1 ASN A 5 11.556 5.990 6.447 1.00 1.89 O ATOM 66 ND2 ASN A 5 9.624 4.864 6.459 1.00 1.24 N ATOM 0 H ASN A 5 9.422 4.802 8.812 1.00 0.64 H new ATOM 0 HA ASN A 5 8.281 7.526 9.021 1.00 0.64 H new ATOM 0 HB2 ASN A 5 9.241 7.752 6.676 1.00 0.69 H new ATOM 0 HB3 ASN A 5 10.419 7.679 7.971 1.00 0.69 H new ATOM 0 HD21 ASN A 5 10.044 4.064 5.986 1.00 1.24 H new ATOM 0 HD22 ASN A 5 8.637 4.845 6.716 1.00 1.24 H new ATOM 73 N VAL A 6 6.771 5.100 8.076 1.00 0.44 N ATOM 74 CA VAL A 6 5.585 4.560 7.430 1.00 0.40 C ATOM 75 C VAL A 6 4.349 4.692 8.329 1.00 0.40 C ATOM 76 O VAL A 6 4.408 4.417 9.528 1.00 0.47 O ATOM 77 CB VAL A 6 5.807 3.087 7.018 1.00 0.43 C ATOM 78 CG1 VAL A 6 6.125 2.210 8.215 1.00 0.98 C ATOM 79 CG2 VAL A 6 4.609 2.549 6.264 1.00 1.25 C ATOM 0 H VAL A 6 7.113 4.550 8.864 1.00 0.44 H new ATOM 0 HA VAL A 6 5.404 5.145 6.528 1.00 0.40 H new ATOM 0 HB VAL A 6 6.671 3.063 6.354 1.00 0.43 H new ATOM 0 HG11 VAL A 6 6.274 1.182 7.884 1.00 0.98 H new ATOM 0 HG12 VAL A 6 7.032 2.571 8.699 1.00 0.98 H new ATOM 0 HG13 VAL A 6 5.297 2.246 8.923 1.00 0.98 H new ATOM 0 HG21 VAL A 6 4.791 1.511 5.985 1.00 1.25 H new ATOM 0 HG22 VAL A 6 3.725 2.605 6.899 1.00 1.25 H new ATOM 0 HG23 VAL A 6 4.448 3.143 5.364 1.00 1.25 H new ATOM 89 N VAL A 7 3.238 5.143 7.744 1.00 0.38 N ATOM 90 CA VAL A 7 1.984 5.276 8.493 1.00 0.41 C ATOM 91 C VAL A 7 1.196 3.970 8.484 1.00 0.37 C ATOM 92 O VAL A 7 0.423 3.696 9.399 1.00 0.42 O ATOM 93 CB VAL A 7 1.071 6.423 7.977 1.00 0.52 C ATOM 94 CG1 VAL A 7 1.706 7.778 8.229 1.00 0.94 C ATOM 95 CG2 VAL A 7 0.744 6.270 6.500 1.00 1.03 C ATOM 0 H VAL A 7 3.179 5.420 6.764 1.00 0.38 H new ATOM 0 HA VAL A 7 2.283 5.527 9.511 1.00 0.41 H new ATOM 0 HB VAL A 7 0.137 6.359 8.536 1.00 0.52 H new ATOM 0 HG11 VAL A 7 1.047 8.563 7.859 1.00 0.94 H new ATOM 0 HG12 VAL A 7 1.865 7.912 9.299 1.00 0.94 H new ATOM 0 HG13 VAL A 7 2.663 7.833 7.711 1.00 0.94 H new ATOM 0 HG21 VAL A 7 0.104 7.093 6.182 1.00 1.03 H new ATOM 0 HG22 VAL A 7 1.667 6.283 5.920 1.00 1.03 H new ATOM 0 HG23 VAL A 7 0.227 5.324 6.338 1.00 1.03 H new ATOM 105 N LYS A 8 1.408 3.163 7.452 1.00 0.34 N ATOM 106 CA LYS A 8 0.763 1.859 7.352 1.00 0.35 C ATOM 107 C LYS A 8 1.388 1.039 6.238 1.00 0.31 C ATOM 108 O LYS A 8 1.598 1.532 5.130 1.00 0.35 O ATOM 109 CB LYS A 8 -0.744 1.995 7.115 1.00 0.44 C ATOM 110 CG LYS A 8 -1.472 0.659 7.002 1.00 0.50 C ATOM 111 CD LYS A 8 -1.389 -0.148 8.292 1.00 0.57 C ATOM 112 CE LYS A 8 -2.235 -1.412 8.215 1.00 1.01 C ATOM 113 NZ LYS A 8 -3.690 -1.119 8.298 1.00 1.41 N ATOM 0 H LYS A 8 2.023 3.389 6.670 1.00 0.34 H new ATOM 0 HA LYS A 8 0.913 1.346 8.302 1.00 0.35 H new ATOM 0 HB2 LYS A 8 -1.181 2.568 7.933 1.00 0.44 H new ATOM 0 HB3 LYS A 8 -0.909 2.566 6.202 1.00 0.44 H new ATOM 0 HG2 LYS A 8 -2.518 0.836 6.752 1.00 0.50 H new ATOM 0 HG3 LYS A 8 -1.043 0.080 6.184 1.00 0.50 H new ATOM 0 HD2 LYS A 8 -0.351 -0.415 8.489 1.00 0.57 H new ATOM 0 HD3 LYS A 8 -1.725 0.465 9.128 1.00 0.57 H new ATOM 0 HE2 LYS A 8 -2.024 -1.932 7.281 1.00 1.01 H new ATOM 0 HE3 LYS A 8 -1.955 -2.085 9.025 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 -4.221 -2.011 8.361 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 -3.880 -0.542 9.142 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 -3.988 -0.598 7.449 1.00 1.41 H new ATOM 127 N THR A 9 1.695 -0.203 6.549 1.00 0.33 N ATOM 128 CA THR A 9 2.221 -1.133 5.574 1.00 0.32 C ATOM 129 C THR A 9 1.179 -2.214 5.266 1.00 0.35 C ATOM 130 O THR A 9 0.433 -2.647 6.146 1.00 0.39 O ATOM 131 CB THR A 9 3.553 -1.745 6.070 1.00 0.33 C ATOM 132 OG1 THR A 9 4.618 -0.801 5.903 1.00 0.40 O ATOM 133 CG2 THR A 9 3.902 -3.047 5.353 1.00 0.33 C ATOM 0 H THR A 9 1.587 -0.595 7.484 1.00 0.33 H new ATOM 0 HA THR A 9 2.434 -0.599 4.648 1.00 0.32 H new ATOM 0 HB THR A 9 3.424 -1.980 7.127 1.00 0.33 H new ATOM 0 HG1 THR A 9 5.138 -1.032 5.105 1.00 0.40 H new ATOM 0 HG21 THR A 9 4.845 -3.433 5.739 1.00 0.33 H new ATOM 0 HG22 THR A 9 3.113 -3.779 5.524 1.00 0.33 H new ATOM 0 HG23 THR A 9 3.997 -2.859 4.284 1.00 0.33 H new ATOM 141 N TYR A 10 1.135 -2.627 4.010 1.00 0.37 N ATOM 142 CA TYR A 10 0.168 -3.595 3.539 1.00 0.42 C ATOM 143 C TYR A 10 0.839 -4.834 3.033 1.00 0.38 C ATOM 144 O TYR A 10 1.811 -4.783 2.285 1.00 0.35 O ATOM 145 CB TYR A 10 -0.729 -2.995 2.463 1.00 0.47 C ATOM 146 CG TYR A 10 -1.887 -2.248 3.055 1.00 0.60 C ATOM 147 CD1 TYR A 10 -2.895 -2.938 3.703 1.00 0.70 C ATOM 148 CD2 TYR A 10 -1.965 -0.869 2.990 1.00 0.68 C ATOM 149 CE1 TYR A 10 -3.957 -2.281 4.270 1.00 0.84 C ATOM 150 CE2 TYR A 10 -3.027 -0.193 3.559 1.00 0.82 C ATOM 151 CZ TYR A 10 -4.024 -0.906 4.202 1.00 0.91 C ATOM 152 OH TYR A 10 -5.086 -0.243 4.769 1.00 1.06 O ATOM 0 H TYR A 10 1.774 -2.296 3.287 1.00 0.37 H new ATOM 0 HA TYR A 10 -0.456 -3.873 4.388 1.00 0.42 H new ATOM 0 HB2 TYR A 10 -0.144 -2.321 1.837 1.00 0.47 H new ATOM 0 HB3 TYR A 10 -1.101 -3.789 1.816 1.00 0.47 H new ATOM 0 HD1 TYR A 10 -2.845 -4.015 3.764 1.00 0.70 H new ATOM 0 HD2 TYR A 10 -1.186 -0.314 2.488 1.00 0.68 H new ATOM 0 HE1 TYR A 10 -4.737 -2.838 4.767 1.00 0.84 H new ATOM 0 HE2 TYR A 10 -3.079 0.884 3.502 1.00 0.82 H new ATOM 0 HH TYR A 10 -4.874 0.711 4.844 1.00 1.06 H new ATOM 162 N ASP A 11 0.308 -5.946 3.472 1.00 0.42 N ATOM 163 CA ASP A 11 0.847 -7.235 3.114 1.00 0.42 C ATOM 164 C ASP A 11 0.040 -7.812 1.975 1.00 0.39 C ATOM 165 O ASP A 11 -1.159 -8.047 2.109 1.00 0.40 O ATOM 166 CB ASP A 11 0.813 -8.184 4.309 1.00 0.52 C ATOM 167 CG ASP A 11 1.934 -9.202 4.263 1.00 1.25 C ATOM 168 OD1 ASP A 11 2.056 -9.925 3.256 1.00 1.94 O ATOM 169 OD2 ASP A 11 2.698 -9.285 5.247 1.00 1.69 O ATOM 0 H ASP A 11 -0.506 -5.985 4.085 1.00 0.42 H new ATOM 0 HA ASP A 11 1.885 -7.112 2.805 1.00 0.42 H new ATOM 0 HB2 ASP A 11 0.886 -7.607 5.231 1.00 0.52 H new ATOM 0 HB3 ASP A 11 -0.146 -8.702 4.332 1.00 0.52 H new ATOM 174 N LEU A 12 0.706 -8.051 0.870 1.00 0.38 N ATOM 175 CA LEU A 12 0.041 -8.576 -0.313 1.00 0.41 C ATOM 176 C LEU A 12 -0.080 -10.085 -0.195 1.00 0.54 C ATOM 177 O LEU A 12 0.853 -10.759 0.244 1.00 1.50 O ATOM 178 CB LEU A 12 0.763 -8.177 -1.603 1.00 0.40 C ATOM 179 CG LEU A 12 0.766 -6.673 -1.911 1.00 0.46 C ATOM 180 CD1 LEU A 12 0.945 -6.427 -3.398 1.00 1.04 C ATOM 181 CD2 LEU A 12 -0.508 -6.009 -1.415 1.00 1.04 C ATOM 0 H LEU A 12 1.707 -7.892 0.759 1.00 0.38 H new ATOM 0 HA LEU A 12 -0.956 -8.139 -0.370 1.00 0.41 H new ATOM 0 HB2 LEU A 12 1.795 -8.522 -1.544 1.00 0.40 H new ATOM 0 HB3 LEU A 12 0.299 -8.702 -2.438 1.00 0.40 H new ATOM 0 HG LEU A 12 1.609 -6.229 -1.382 1.00 0.46 H new ATOM 0 HD11 LEU A 12 0.944 -5.354 -3.592 1.00 1.04 H new ATOM 0 HD12 LEU A 12 1.893 -6.854 -3.726 1.00 1.04 H new ATOM 0 HD13 LEU A 12 0.127 -6.896 -3.945 1.00 1.04 H new ATOM 0 HD21 LEU A 12 -0.478 -4.944 -1.647 1.00 1.04 H new ATOM 0 HD22 LEU A 12 -1.369 -6.463 -1.905 1.00 1.04 H new ATOM 0 HD23 LEU A 12 -0.592 -6.143 -0.337 1.00 1.04 H new ATOM 193 N GLN A 13 -1.231 -10.602 -0.598 1.00 0.65 N ATOM 194 CA GLN A 13 -1.628 -11.978 -0.302 1.00 0.62 C ATOM 195 C GLN A 13 -0.686 -13.027 -0.905 1.00 0.62 C ATOM 196 O GLN A 13 -0.663 -14.171 -0.455 1.00 0.74 O ATOM 197 CB GLN A 13 -3.049 -12.206 -0.802 1.00 0.69 C ATOM 198 CG GLN A 13 -3.727 -13.394 -0.151 1.00 0.89 C ATOM 199 CD GLN A 13 -5.146 -13.594 -0.640 1.00 1.08 C ATOM 200 OE1 GLN A 13 -5.832 -12.643 -1.022 1.00 1.68 O ATOM 201 NE2 GLN A 13 -5.606 -14.832 -0.613 1.00 1.61 N ATOM 0 H GLN A 13 -1.920 -10.081 -1.141 1.00 0.65 H new ATOM 0 HA GLN A 13 -1.573 -12.103 0.779 1.00 0.62 H new ATOM 0 HB2 GLN A 13 -3.641 -11.310 -0.615 1.00 0.69 H new ATOM 0 HB3 GLN A 13 -3.028 -12.354 -1.882 1.00 0.69 H new ATOM 0 HG2 GLN A 13 -3.147 -14.294 -0.353 1.00 0.89 H new ATOM 0 HG3 GLN A 13 -3.735 -13.256 0.930 1.00 0.89 H new ATOM 0 HE21 GLN A 13 -5.007 -15.592 -0.290 1.00 1.61 H new ATOM 0 HE22 GLN A 13 -6.560 -15.028 -0.915 1.00 1.61 H new ATOM 210 N ASP A 14 0.097 -12.643 -1.899 1.00 0.55 N ATOM 211 CA ASP A 14 0.955 -13.588 -2.598 1.00 0.64 C ATOM 212 C ASP A 14 2.395 -13.418 -2.160 1.00 0.54 C ATOM 213 O ASP A 14 3.103 -14.392 -1.902 1.00 0.70 O ATOM 214 CB ASP A 14 0.839 -13.388 -4.117 1.00 0.80 C ATOM 215 CG ASP A 14 2.179 -13.460 -4.835 1.00 1.46 C ATOM 216 OD1 ASP A 14 2.656 -14.585 -5.084 1.00 1.98 O ATOM 217 OD2 ASP A 14 2.767 -12.401 -5.143 1.00 2.11 O ATOM 0 H ASP A 14 0.157 -11.684 -2.241 1.00 0.55 H new ATOM 0 HA ASP A 14 0.631 -14.599 -2.350 1.00 0.64 H new ATOM 0 HB2 ASP A 14 0.173 -14.147 -4.527 1.00 0.80 H new ATOM 0 HB3 ASP A 14 0.379 -12.420 -4.315 1.00 0.80 H new ATOM 222 N GLY A 15 2.820 -12.174 -2.067 1.00 0.55 N ATOM 223 CA GLY A 15 4.209 -11.916 -1.817 1.00 0.73 C ATOM 224 C GLY A 15 4.633 -10.523 -2.209 1.00 0.75 C ATOM 225 O GLY A 15 5.229 -10.323 -3.268 1.00 1.28 O ATOM 0 H GLY A 15 2.231 -11.346 -2.160 1.00 0.55 H new ATOM 0 HA2 GLY A 15 4.415 -12.067 -0.757 1.00 0.73 H new ATOM 0 HA3 GLY A 15 4.811 -12.640 -2.366 1.00 0.73 H new ATOM 229 N SER A 16 4.315 -9.570 -1.355 1.00 0.37 N ATOM 230 CA SER A 16 4.733 -8.191 -1.531 1.00 0.35 C ATOM 231 C SER A 16 4.277 -7.378 -0.342 1.00 0.29 C ATOM 232 O SER A 16 3.324 -7.743 0.341 1.00 0.33 O ATOM 233 CB SER A 16 4.147 -7.602 -2.808 1.00 0.44 C ATOM 234 OG SER A 16 4.535 -6.255 -2.995 1.00 1.07 O ATOM 0 H SER A 16 3.757 -9.730 -0.516 1.00 0.37 H new ATOM 0 HA SER A 16 5.820 -8.163 -1.609 1.00 0.35 H new ATOM 0 HB2 SER A 16 4.471 -8.195 -3.663 1.00 0.44 H new ATOM 0 HB3 SER A 16 3.059 -7.665 -2.771 1.00 0.44 H new ATOM 0 HG SER A 16 5.506 -6.208 -3.116 1.00 1.07 H new ATOM 240 N LYS A 17 4.985 -6.312 -0.065 1.00 0.26 N ATOM 241 CA LYS A 17 4.597 -5.411 0.998 1.00 0.28 C ATOM 242 C LYS A 17 4.545 -3.979 0.493 1.00 0.30 C ATOM 243 O LYS A 17 5.514 -3.467 -0.047 1.00 0.43 O ATOM 244 CB LYS A 17 5.586 -5.513 2.163 1.00 0.31 C ATOM 245 CG LYS A 17 5.789 -6.929 2.679 1.00 0.71 C ATOM 246 CD LYS A 17 6.672 -6.949 3.914 1.00 0.66 C ATOM 247 CE LYS A 17 6.934 -8.369 4.390 1.00 0.84 C ATOM 248 NZ LYS A 17 5.682 -9.075 4.773 1.00 1.84 N ATOM 0 H LYS A 17 5.835 -6.044 -0.560 1.00 0.26 H new ATOM 0 HA LYS A 17 3.604 -5.697 1.344 1.00 0.28 H new ATOM 0 HB2 LYS A 17 6.548 -5.111 1.846 1.00 0.31 H new ATOM 0 HB3 LYS A 17 5.233 -4.886 2.982 1.00 0.31 H new ATOM 0 HG2 LYS A 17 4.822 -7.374 2.914 1.00 0.71 H new ATOM 0 HG3 LYS A 17 6.240 -7.541 1.898 1.00 0.71 H new ATOM 0 HD2 LYS A 17 7.620 -6.458 3.693 1.00 0.66 H new ATOM 0 HD3 LYS A 17 6.196 -6.379 4.712 1.00 0.66 H new ATOM 0 HE2 LYS A 17 7.437 -8.928 3.601 1.00 0.84 H new ATOM 0 HE3 LYS A 17 7.611 -8.345 5.244 1.00 0.84 H new ATOM 0 HZ1 LYS A 17 5.919 -9.970 5.247 1.00 1.84 H new ATOM 0 HZ2 LYS A 17 5.130 -8.476 5.420 1.00 1.84 H new ATOM 0 HZ3 LYS A 17 5.120 -9.273 3.920 1.00 1.84 H new ATOM 262 N VAL A 18 3.414 -3.336 0.691 1.00 0.28 N ATOM 263 CA VAL A 18 3.243 -1.948 0.309 1.00 0.30 C ATOM 264 C VAL A 18 3.311 -1.086 1.552 1.00 0.31 C ATOM 265 O VAL A 18 2.973 -1.541 2.631 1.00 0.41 O ATOM 266 CB VAL A 18 1.888 -1.737 -0.406 1.00 0.35 C ATOM 267 CG1 VAL A 18 1.653 -0.268 -0.739 1.00 0.39 C ATOM 268 CG2 VAL A 18 1.818 -2.584 -1.668 1.00 0.36 C ATOM 0 H VAL A 18 2.590 -3.757 1.119 1.00 0.28 H new ATOM 0 HA VAL A 18 4.037 -1.668 -0.383 1.00 0.30 H new ATOM 0 HB VAL A 18 1.099 -2.053 0.277 1.00 0.35 H new ATOM 0 HG11 VAL A 18 0.692 -0.158 -1.241 1.00 0.39 H new ATOM 0 HG12 VAL A 18 1.652 0.318 0.180 1.00 0.39 H new ATOM 0 HG13 VAL A 18 2.447 0.088 -1.395 1.00 0.39 H new ATOM 0 HG21 VAL A 18 0.859 -2.425 -2.160 1.00 0.36 H new ATOM 0 HG22 VAL A 18 2.624 -2.298 -2.343 1.00 0.36 H new ATOM 0 HG23 VAL A 18 1.921 -3.637 -1.406 1.00 0.36 H new ATOM 278 N HIS A 19 3.804 0.128 1.434 1.00 0.29 N ATOM 279 CA HIS A 19 3.854 1.017 2.581 1.00 0.29 C ATOM 280 C HIS A 19 3.466 2.413 2.168 1.00 0.30 C ATOM 281 O HIS A 19 3.961 2.926 1.169 1.00 0.34 O ATOM 282 CB HIS A 19 5.249 1.076 3.229 1.00 0.32 C ATOM 283 CG HIS A 19 6.157 -0.076 2.931 1.00 0.32 C ATOM 284 ND1 HIS A 19 5.830 -1.394 3.152 1.00 0.67 N ATOM 285 CD2 HIS A 19 7.386 -0.083 2.395 1.00 0.37 C ATOM 286 CE1 HIS A 19 6.826 -2.159 2.751 1.00 0.66 C ATOM 287 NE2 HIS A 19 7.786 -1.387 2.282 1.00 0.41 N ATOM 0 H HIS A 19 4.172 0.521 0.568 1.00 0.29 H new ATOM 0 HA HIS A 19 3.154 0.615 3.314 1.00 0.29 H new ATOM 0 HB2 HIS A 19 5.740 1.994 2.906 1.00 0.32 H new ATOM 0 HB3 HIS A 19 5.124 1.145 4.310 1.00 0.32 H new ATOM 0 HD2 HIS A 19 7.958 0.786 2.104 1.00 0.37 H new ATOM 0 HE1 HIS A 19 6.851 -3.238 2.799 1.00 0.66 H new ATOM 0 HE2 HIS A 19 8.676 -1.707 1.900 1.00 0.41 H new ATOM 296 N VAL A 20 2.578 3.014 2.933 1.00 0.31 N ATOM 297 CA VAL A 20 2.275 4.415 2.763 1.00 0.33 C ATOM 298 C VAL A 20 3.100 5.174 3.777 1.00 0.32 C ATOM 299 O VAL A 20 2.985 4.945 4.981 1.00 0.33 O ATOM 300 CB VAL A 20 0.777 4.729 2.950 1.00 0.40 C ATOM 301 CG1 VAL A 20 0.501 6.205 2.681 1.00 0.56 C ATOM 302 CG2 VAL A 20 -0.065 3.848 2.041 1.00 0.81 C ATOM 0 H VAL A 20 2.055 2.552 3.677 1.00 0.31 H new ATOM 0 HA VAL A 20 2.517 4.712 1.743 1.00 0.33 H new ATOM 0 HB VAL A 20 0.504 4.516 3.984 1.00 0.40 H new ATOM 0 HG11 VAL A 20 -0.561 6.407 2.818 1.00 0.56 H new ATOM 0 HG12 VAL A 20 1.079 6.816 3.375 1.00 0.56 H new ATOM 0 HG13 VAL A 20 0.788 6.448 1.658 1.00 0.56 H new ATOM 0 HG21 VAL A 20 -1.120 4.081 2.184 1.00 0.81 H new ATOM 0 HG22 VAL A 20 0.209 4.030 1.002 1.00 0.81 H new ATOM 0 HG23 VAL A 20 0.111 2.800 2.284 1.00 0.81 H new ATOM 312 N PHE A 21 3.964 6.028 3.295 1.00 0.34 N ATOM 313 CA PHE A 21 4.927 6.680 4.149 1.00 0.37 C ATOM 314 C PHE A 21 4.353 7.943 4.772 1.00 0.39 C ATOM 315 O PHE A 21 3.422 8.548 4.241 1.00 0.40 O ATOM 316 CB PHE A 21 6.194 6.980 3.355 1.00 0.40 C ATOM 317 CG PHE A 21 6.988 5.748 3.014 1.00 0.41 C ATOM 318 CD1 PHE A 21 6.679 4.973 1.902 1.00 0.37 C ATOM 319 CD2 PHE A 21 8.053 5.370 3.808 1.00 0.58 C ATOM 320 CE1 PHE A 21 7.425 3.851 1.596 1.00 0.39 C ATOM 321 CE2 PHE A 21 8.799 4.246 3.507 1.00 0.64 C ATOM 322 CZ PHE A 21 8.485 3.487 2.399 1.00 0.51 C ATOM 0 H PHE A 21 4.022 6.291 2.311 1.00 0.34 H new ATOM 0 HA PHE A 21 5.177 6.008 4.970 1.00 0.37 H new ATOM 0 HB2 PHE A 21 5.924 7.496 2.434 1.00 0.40 H new ATOM 0 HB3 PHE A 21 6.822 7.661 3.929 1.00 0.40 H new ATOM 0 HD1 PHE A 21 5.848 5.251 1.271 1.00 0.37 H new ATOM 0 HD2 PHE A 21 8.306 5.961 4.676 1.00 0.58 H new ATOM 0 HE1 PHE A 21 7.178 3.259 0.727 1.00 0.39 H new ATOM 0 HE2 PHE A 21 9.627 3.962 4.139 1.00 0.64 H new ATOM 0 HZ PHE A 21 9.068 2.610 2.161 1.00 0.51 H new ATOM 332 N LYS A 22 4.916 8.320 5.909 1.00 0.44 N ATOM 333 CA LYS A 22 4.465 9.475 6.669 1.00 0.50 C ATOM 334 C LYS A 22 4.667 10.770 5.891 1.00 0.52 C ATOM 335 O LYS A 22 3.997 11.771 6.149 1.00 0.57 O ATOM 336 CB LYS A 22 5.228 9.547 7.994 1.00 0.61 C ATOM 337 CG LYS A 22 4.917 8.403 8.943 1.00 1.37 C ATOM 338 CD LYS A 22 5.775 8.466 10.194 1.00 1.46 C ATOM 339 CE LYS A 22 5.570 9.769 10.951 1.00 2.02 C ATOM 340 NZ LYS A 22 4.169 9.925 11.436 1.00 2.87 N ATOM 0 H LYS A 22 5.704 7.830 6.333 1.00 0.44 H new ATOM 0 HA LYS A 22 3.398 9.359 6.859 1.00 0.50 H new ATOM 0 HB2 LYS A 22 6.298 9.554 7.786 1.00 0.61 H new ATOM 0 HB3 LYS A 22 4.993 10.490 8.487 1.00 0.61 H new ATOM 0 HG2 LYS A 22 3.864 8.437 9.221 1.00 1.37 H new ATOM 0 HG3 LYS A 22 5.082 7.453 8.435 1.00 1.37 H new ATOM 0 HD2 LYS A 22 5.533 7.625 10.844 1.00 1.46 H new ATOM 0 HD3 LYS A 22 6.825 8.365 9.921 1.00 1.46 H new ATOM 0 HE2 LYS A 22 6.253 9.805 11.800 1.00 2.02 H new ATOM 0 HE3 LYS A 22 5.824 10.608 10.302 1.00 2.02 H new ATOM 0 HZ1 LYS A 22 4.104 10.766 12.045 1.00 2.87 H new ATOM 0 HZ2 LYS A 22 3.530 10.036 10.623 1.00 2.87 H new ATOM 0 HZ3 LYS A 22 3.894 9.082 11.979 1.00 2.87 H new ATOM 354 N ASP A 23 5.578 10.739 4.928 1.00 0.54 N ATOM 355 CA ASP A 23 5.891 11.910 4.126 1.00 0.61 C ATOM 356 C ASP A 23 4.997 11.896 2.910 1.00 0.59 C ATOM 357 O ASP A 23 5.016 12.813 2.085 1.00 0.67 O ATOM 358 CB ASP A 23 7.369 11.928 3.713 1.00 0.68 C ATOM 359 CG ASP A 23 7.688 10.995 2.558 1.00 1.29 C ATOM 360 OD1 ASP A 23 7.130 9.873 2.529 1.00 1.97 O ATOM 361 OD2 ASP A 23 8.474 11.382 1.669 1.00 1.91 O ATOM 0 H ASP A 23 6.116 9.908 4.683 1.00 0.54 H new ATOM 0 HA ASP A 23 5.717 12.812 4.713 1.00 0.61 H new ATOM 0 HB2 ASP A 23 7.648 12.945 3.436 1.00 0.68 H new ATOM 0 HB3 ASP A 23 7.981 11.652 4.572 1.00 0.68 H new ATOM 366 N GLY A 24 4.193 10.851 2.825 1.00 0.53 N ATOM 367 CA GLY A 24 3.246 10.740 1.765 1.00 0.53 C ATOM 368 C GLY A 24 3.634 9.766 0.675 1.00 0.53 C ATOM 369 O GLY A 24 2.823 9.501 -0.214 1.00 0.58 O ATOM 0 H GLY A 24 4.188 10.074 3.485 1.00 0.53 H new ATOM 0 HA2 GLY A 24 2.287 10.435 2.183 1.00 0.53 H new ATOM 0 HA3 GLY A 24 3.101 11.724 1.320 1.00 0.53 H new ATOM 373 N LYS A 25 4.857 9.234 0.699 1.00 0.50 N ATOM 374 CA LYS A 25 5.277 8.282 -0.323 1.00 0.51 C ATOM 375 C LYS A 25 4.573 6.949 -0.205 1.00 0.42 C ATOM 376 O LYS A 25 3.830 6.685 0.739 1.00 0.41 O ATOM 377 CB LYS A 25 6.770 8.021 -0.246 1.00 0.62 C ATOM 378 CG LYS A 25 7.608 9.166 -0.741 1.00 0.94 C ATOM 379 CD LYS A 25 9.071 8.790 -0.770 1.00 1.49 C ATOM 380 CE LYS A 25 9.570 8.339 0.596 1.00 1.50 C ATOM 381 NZ LYS A 25 10.999 7.936 0.554 1.00 1.74 N ATOM 0 H LYS A 25 5.563 9.444 1.405 1.00 0.50 H new ATOM 0 HA LYS A 25 5.013 8.742 -1.275 1.00 0.51 H new ATOM 0 HB2 LYS A 25 7.040 7.805 0.788 1.00 0.62 H new ATOM 0 HB3 LYS A 25 7.005 7.131 -0.829 1.00 0.62 H new ATOM 0 HG2 LYS A 25 7.283 9.455 -1.740 1.00 0.94 H new ATOM 0 HG3 LYS A 25 7.464 10.033 -0.096 1.00 0.94 H new ATOM 0 HD2 LYS A 25 9.226 7.991 -1.495 1.00 1.49 H new ATOM 0 HD3 LYS A 25 9.658 9.644 -1.107 1.00 1.49 H new ATOM 0 HE2 LYS A 25 9.441 9.148 1.316 1.00 1.50 H new ATOM 0 HE3 LYS A 25 8.966 7.502 0.946 1.00 1.50 H new ATOM 0 HZ1 LYS A 25 11.303 7.635 1.502 1.00 1.74 H new ATOM 0 HZ2 LYS A 25 11.118 7.148 -0.114 1.00 1.74 H new ATOM 0 HZ3 LYS A 25 11.578 8.742 0.244 1.00 1.74 H new ATOM 395 N MET A 26 4.836 6.110 -1.184 1.00 0.42 N ATOM 396 CA MET A 26 4.403 4.727 -1.164 1.00 0.41 C ATOM 397 C MET A 26 5.529 3.844 -1.677 1.00 0.42 C ATOM 398 O MET A 26 6.131 4.133 -2.709 1.00 0.49 O ATOM 399 CB MET A 26 3.147 4.508 -2.011 1.00 0.47 C ATOM 400 CG MET A 26 1.940 5.324 -1.566 1.00 0.73 C ATOM 401 SD MET A 26 1.857 6.951 -2.348 1.00 1.07 S ATOM 402 CE MET A 26 1.620 6.480 -4.059 1.00 0.76 C ATOM 0 H MET A 26 5.359 6.368 -2.021 1.00 0.42 H new ATOM 0 HA MET A 26 4.154 4.465 -0.136 1.00 0.41 H new ATOM 0 HB2 MET A 26 3.375 4.754 -3.048 1.00 0.47 H new ATOM 0 HB3 MET A 26 2.885 3.450 -1.985 1.00 0.47 H new ATOM 0 HG2 MET A 26 1.030 4.770 -1.796 1.00 0.73 H new ATOM 0 HG3 MET A 26 1.972 5.449 -0.484 1.00 0.73 H new ATOM 0 HE1 MET A 26 2.485 6.790 -4.645 1.00 0.76 H new ATOM 0 HE2 MET A 26 1.506 5.398 -4.126 1.00 0.76 H new ATOM 0 HE3 MET A 26 0.725 6.964 -4.449 1.00 0.76 H new ATOM 412 N GLY A 27 5.820 2.787 -0.941 1.00 0.39 N ATOM 413 CA GLY A 27 6.906 1.903 -1.307 1.00 0.39 C ATOM 414 C GLY A 27 6.483 0.454 -1.307 1.00 0.32 C ATOM 415 O GLY A 27 5.674 0.048 -0.475 1.00 0.33 O ATOM 0 H GLY A 27 5.321 2.523 -0.091 1.00 0.39 H new ATOM 0 HA2 GLY A 27 7.275 2.173 -2.297 1.00 0.39 H new ATOM 0 HA3 GLY A 27 7.734 2.039 -0.611 1.00 0.39 H new ATOM 419 N MET A 28 7.017 -0.322 -2.231 1.00 0.28 N ATOM 420 CA MET A 28 6.607 -1.706 -2.393 1.00 0.27 C ATOM 421 C MET A 28 7.807 -2.650 -2.283 1.00 0.26 C ATOM 422 O MET A 28 8.891 -2.347 -2.774 1.00 0.31 O ATOM 423 CB MET A 28 5.918 -1.847 -3.755 1.00 0.34 C ATOM 424 CG MET A 28 5.337 -3.221 -4.050 1.00 0.45 C ATOM 425 SD MET A 28 4.491 -3.264 -5.644 1.00 0.87 S ATOM 426 CE MET A 28 4.113 -5.007 -5.795 1.00 0.72 C ATOM 0 H MET A 28 7.739 -0.017 -2.884 1.00 0.28 H new ATOM 0 HA MET A 28 5.913 -1.981 -1.599 1.00 0.27 H new ATOM 0 HB2 MET A 28 5.116 -1.111 -3.816 1.00 0.34 H new ATOM 0 HB3 MET A 28 6.638 -1.600 -4.535 1.00 0.34 H new ATOM 0 HG2 MET A 28 6.136 -3.963 -4.043 1.00 0.45 H new ATOM 0 HG3 MET A 28 4.638 -3.497 -3.260 1.00 0.45 H new ATOM 0 HE1 MET A 28 3.735 -5.212 -6.797 1.00 0.72 H new ATOM 0 HE2 MET A 28 5.017 -5.592 -5.622 1.00 0.72 H new ATOM 0 HE3 MET A 28 3.357 -5.280 -5.059 1.00 0.72 H new ATOM 436 N GLU A 29 7.610 -3.783 -1.618 1.00 0.24 N ATOM 437 CA GLU A 29 8.651 -4.800 -1.511 1.00 0.26 C ATOM 438 C GLU A 29 8.207 -6.033 -2.273 1.00 0.27 C ATOM 439 O GLU A 29 7.018 -6.228 -2.491 1.00 0.29 O ATOM 440 CB GLU A 29 8.906 -5.248 -0.067 1.00 0.34 C ATOM 441 CG GLU A 29 8.963 -4.147 0.967 1.00 0.47 C ATOM 442 CD GLU A 29 10.085 -3.157 0.760 1.00 0.56 C ATOM 443 OE1 GLU A 29 11.257 -3.584 0.775 1.00 1.14 O ATOM 444 OE2 GLU A 29 9.798 -1.962 0.535 1.00 0.68 O ATOM 0 H GLU A 29 6.739 -4.021 -1.144 1.00 0.24 H new ATOM 0 HA GLU A 29 9.564 -4.356 -1.908 1.00 0.26 H new ATOM 0 HB2 GLU A 29 8.121 -5.948 0.219 1.00 0.34 H new ATOM 0 HB3 GLU A 29 9.848 -5.796 -0.038 1.00 0.34 H new ATOM 0 HG2 GLU A 29 8.015 -3.610 0.961 1.00 0.47 H new ATOM 0 HG3 GLU A 29 9.069 -4.597 1.954 1.00 0.47 H new ATOM 451 N ASN A 30 9.142 -6.871 -2.668 1.00 0.32 N ATOM 452 CA ASN A 30 8.785 -8.179 -3.198 1.00 0.39 C ATOM 453 C ASN A 30 8.677 -9.185 -2.052 1.00 0.42 C ATOM 454 O ASN A 30 9.098 -8.893 -0.931 1.00 0.42 O ATOM 455 CB ASN A 30 9.807 -8.653 -4.234 1.00 0.47 C ATOM 456 CG ASN A 30 11.220 -8.725 -3.688 1.00 0.79 C ATOM 457 OD1 ASN A 30 11.437 -8.881 -2.495 1.00 1.41 O ATOM 458 ND2 ASN A 30 12.194 -8.627 -4.559 1.00 1.12 N ATOM 0 H ASN A 30 10.143 -6.678 -2.635 1.00 0.32 H new ATOM 0 HA ASN A 30 7.820 -8.100 -3.698 1.00 0.39 H new ATOM 0 HB2 ASN A 30 9.515 -9.637 -4.599 1.00 0.47 H new ATOM 0 HB3 ASN A 30 9.789 -7.977 -5.089 1.00 0.47 H new ATOM 0 HD21 ASN A 30 13.164 -8.681 -4.248 1.00 1.12 H new ATOM 0 HD22 ASN A 30 11.982 -8.497 -5.548 1.00 1.12 H new ATOM 465 N LYS A 31 8.063 -10.335 -2.318 1.00 0.48 N ATOM 466 CA LYS A 31 8.028 -11.458 -1.362 1.00 0.54 C ATOM 467 C LYS A 31 9.409 -11.861 -0.821 1.00 0.58 C ATOM 468 O LYS A 31 9.501 -12.754 0.023 1.00 0.69 O ATOM 469 CB LYS A 31 7.385 -12.675 -2.013 1.00 0.62 C ATOM 470 CG LYS A 31 8.188 -13.292 -3.143 1.00 0.66 C ATOM 471 CD LYS A 31 7.455 -14.477 -3.741 1.00 0.78 C ATOM 472 CE LYS A 31 6.144 -14.055 -4.383 1.00 1.32 C ATOM 473 NZ LYS A 31 5.339 -15.222 -4.828 1.00 1.77 N ATOM 0 H LYS A 31 7.576 -10.522 -3.194 1.00 0.48 H new ATOM 0 HA LYS A 31 7.442 -11.106 -0.513 1.00 0.54 H new ATOM 0 HB2 LYS A 31 7.219 -13.433 -1.248 1.00 0.62 H new ATOM 0 HB3 LYS A 31 6.405 -12.389 -2.396 1.00 0.62 H new ATOM 0 HG2 LYS A 31 8.371 -12.545 -3.915 1.00 0.66 H new ATOM 0 HG3 LYS A 31 9.162 -13.611 -2.771 1.00 0.66 H new ATOM 0 HD2 LYS A 31 8.088 -14.959 -4.486 1.00 0.78 H new ATOM 0 HD3 LYS A 31 7.259 -15.215 -2.963 1.00 0.78 H new ATOM 0 HE2 LYS A 31 5.565 -13.466 -3.671 1.00 1.32 H new ATOM 0 HE3 LYS A 31 6.350 -13.410 -5.237 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 4.327 -14.991 -4.762 1.00 1.77 H new ATOM 0 HZ2 LYS A 31 5.578 -15.453 -5.814 1.00 1.77 H new ATOM 0 HZ3 LYS A 31 5.548 -16.040 -4.220 1.00 1.77 H new ATOM 487 N PHE A 32 10.474 -11.222 -1.294 1.00 0.58 N ATOM 488 CA PHE A 32 11.815 -11.569 -0.872 1.00 0.63 C ATOM 489 C PHE A 32 12.353 -10.493 0.056 1.00 0.56 C ATOM 490 O PHE A 32 13.486 -10.580 0.530 1.00 0.62 O ATOM 491 CB PHE A 32 12.741 -11.734 -2.086 1.00 0.69 C ATOM 492 CG PHE A 32 12.219 -12.699 -3.114 1.00 0.80 C ATOM 493 CD1 PHE A 32 12.414 -14.061 -2.969 1.00 0.95 C ATOM 494 CD2 PHE A 32 11.522 -12.238 -4.222 1.00 0.83 C ATOM 495 CE1 PHE A 32 11.927 -14.949 -3.910 1.00 1.08 C ATOM 496 CE2 PHE A 32 11.033 -13.121 -5.168 1.00 0.96 C ATOM 497 CZ PHE A 32 11.235 -14.478 -5.010 1.00 1.07 C ATOM 0 H PHE A 32 10.428 -10.460 -1.971 1.00 0.58 H new ATOM 0 HA PHE A 32 11.780 -12.519 -0.339 1.00 0.63 H new ATOM 0 HB2 PHE A 32 12.889 -10.761 -2.555 1.00 0.69 H new ATOM 0 HB3 PHE A 32 13.718 -12.074 -1.744 1.00 0.69 H new ATOM 0 HD1 PHE A 32 12.953 -14.435 -2.111 1.00 0.95 H new ATOM 0 HD2 PHE A 32 11.359 -11.178 -4.347 1.00 0.83 H new ATOM 0 HE1 PHE A 32 12.087 -16.010 -3.786 1.00 1.08 H new ATOM 0 HE2 PHE A 32 10.495 -12.750 -6.028 1.00 0.96 H new ATOM 0 HZ PHE A 32 10.853 -15.171 -5.745 1.00 1.07 H new ATOM 507 N GLY A 33 11.538 -9.470 0.312 1.00 0.49 N ATOM 508 CA GLY A 33 11.917 -8.442 1.252 1.00 0.49 C ATOM 509 C GLY A 33 12.735 -7.344 0.621 1.00 0.45 C ATOM 510 O GLY A 33 13.513 -6.673 1.298 1.00 0.54 O ATOM 0 H GLY A 33 10.622 -9.341 -0.119 1.00 0.49 H new ATOM 0 HA2 GLY A 33 11.018 -8.011 1.694 1.00 0.49 H new ATOM 0 HA3 GLY A 33 12.487 -8.892 2.065 1.00 0.49 H new ATOM 514 N LYS A 34 12.570 -7.159 -0.677 1.00 0.42 N ATOM 515 CA LYS A 34 13.326 -6.145 -1.388 1.00 0.52 C ATOM 516 C LYS A 34 12.444 -5.031 -1.865 1.00 0.38 C ATOM 517 O LYS A 34 11.319 -5.249 -2.293 1.00 0.72 O ATOM 518 CB LYS A 34 14.045 -6.727 -2.587 1.00 0.85 C ATOM 519 CG LYS A 34 15.075 -7.767 -2.244 1.00 1.17 C ATOM 520 CD LYS A 34 16.116 -7.249 -1.260 1.00 1.92 C ATOM 521 CE LYS A 34 16.907 -6.087 -1.834 1.00 2.73 C ATOM 522 NZ LYS A 34 17.673 -6.475 -3.046 1.00 3.25 N ATOM 0 H LYS A 34 11.923 -7.694 -1.256 1.00 0.42 H new ATOM 0 HA LYS A 34 14.054 -5.755 -0.677 1.00 0.52 H new ATOM 0 HB2 LYS A 34 13.309 -7.169 -3.259 1.00 0.85 H new ATOM 0 HB3 LYS A 34 14.530 -5.918 -3.133 1.00 0.85 H new ATOM 0 HG2 LYS A 34 14.579 -8.640 -1.819 1.00 1.17 H new ATOM 0 HG3 LYS A 34 15.573 -8.096 -3.156 1.00 1.17 H new ATOM 0 HD2 LYS A 34 15.622 -6.933 -0.341 1.00 1.92 H new ATOM 0 HD3 LYS A 34 16.798 -8.057 -0.994 1.00 1.92 H new ATOM 0 HE2 LYS A 34 16.226 -5.273 -2.082 1.00 2.73 H new ATOM 0 HE3 LYS A 34 17.594 -5.708 -1.077 1.00 2.73 H new ATOM 0 HZ1 LYS A 34 18.337 -5.715 -3.295 1.00 3.25 H new ATOM 0 HZ2 LYS A 34 18.203 -7.350 -2.857 1.00 3.25 H new ATOM 0 HZ3 LYS A 34 17.016 -6.633 -3.836 1.00 3.25 H new ATOM 536 N SER A 35 13.006 -3.853 -1.853 1.00 0.46 N ATOM 537 CA SER A 35 12.273 -2.654 -2.186 1.00 0.48 C ATOM 538 C SER A 35 12.294 -2.409 -3.686 1.00 0.58 C ATOM 539 O SER A 35 13.361 -2.323 -4.300 1.00 0.74 O ATOM 540 CB SER A 35 12.857 -1.464 -1.440 1.00 0.69 C ATOM 541 OG SER A 35 12.887 -1.708 -0.047 1.00 1.55 O ATOM 0 H SER A 35 13.984 -3.693 -1.613 1.00 0.46 H new ATOM 0 HA SER A 35 11.235 -2.784 -1.881 1.00 0.48 H new ATOM 0 HB2 SER A 35 13.866 -1.263 -1.800 1.00 0.69 H new ATOM 0 HB3 SER A 35 12.262 -0.574 -1.645 1.00 0.69 H new ATOM 0 HG SER A 35 12.430 -2.553 0.147 1.00 1.55 H new ATOM 547 N MET A 36 11.116 -2.304 -4.268 1.00 0.58 N ATOM 548 CA MET A 36 10.980 -2.091 -5.696 1.00 0.76 C ATOM 549 C MET A 36 9.879 -1.074 -5.980 1.00 0.87 C ATOM 550 O MET A 36 9.244 -0.563 -5.058 1.00 0.94 O ATOM 551 CB MET A 36 10.724 -3.426 -6.412 1.00 0.81 C ATOM 552 CG MET A 36 9.770 -4.363 -5.679 1.00 1.07 C ATOM 553 SD MET A 36 8.034 -3.951 -5.921 1.00 1.38 S ATOM 554 CE MET A 36 7.777 -4.526 -7.599 1.00 1.15 C ATOM 0 H MET A 36 10.229 -2.364 -3.767 1.00 0.58 H new ATOM 0 HA MET A 36 11.912 -1.682 -6.086 1.00 0.76 H new ATOM 0 HB2 MET A 36 10.321 -3.221 -7.404 1.00 0.81 H new ATOM 0 HB3 MET A 36 11.677 -3.936 -6.554 1.00 0.81 H new ATOM 0 HG2 MET A 36 9.944 -5.384 -6.018 1.00 1.07 H new ATOM 0 HG3 MET A 36 9.996 -4.338 -4.613 1.00 1.07 H new ATOM 0 HE1 MET A 36 6.708 -4.572 -7.808 1.00 1.15 H new ATOM 0 HE2 MET A 36 8.254 -3.838 -8.297 1.00 1.15 H new ATOM 0 HE3 MET A 36 8.212 -5.519 -7.714 1.00 1.15 H new ATOM 564 N ASN A 37 9.673 -0.760 -7.252 1.00 1.03 N ATOM 565 CA ASN A 37 8.698 0.254 -7.630 1.00 1.17 C ATOM 566 C ASN A 37 7.333 -0.381 -7.885 1.00 0.99 C ATOM 567 O ASN A 37 7.239 -1.477 -8.444 1.00 1.03 O ATOM 568 CB ASN A 37 9.170 1.040 -8.864 1.00 1.55 C ATOM 569 CG ASN A 37 9.405 0.164 -10.081 1.00 2.18 C ATOM 570 OD1 ASN A 37 8.493 -0.087 -10.864 1.00 2.78 O ATOM 571 ND2 ASN A 37 10.636 -0.299 -10.257 1.00 2.51 N ATOM 0 H ASN A 37 10.165 -1.190 -8.035 1.00 1.03 H new ATOM 0 HA ASN A 37 8.602 0.955 -6.801 1.00 1.17 H new ATOM 0 HB2 ASN A 37 8.426 1.798 -9.109 1.00 1.55 H new ATOM 0 HB3 ASN A 37 10.093 1.566 -8.620 1.00 1.55 H new ATOM 0 HD21 ASN A 37 10.850 -0.885 -11.064 1.00 2.51 H new ATOM 0 HD22 ASN A 37 11.368 -0.069 -9.585 1.00 2.51 H new ATOM 578 N MET A 38 6.285 0.313 -7.465 1.00 1.01 N ATOM 579 CA MET A 38 4.926 -0.210 -7.554 1.00 0.99 C ATOM 580 C MET A 38 4.311 0.107 -8.914 1.00 0.86 C ATOM 581 O MET A 38 4.296 1.259 -9.340 1.00 0.81 O ATOM 582 CB MET A 38 4.060 0.376 -6.434 1.00 1.23 C ATOM 583 CG MET A 38 2.647 -0.192 -6.387 1.00 0.95 C ATOM 584 SD MET A 38 1.677 0.463 -5.014 1.00 1.15 S ATOM 585 CE MET A 38 0.148 -0.446 -5.220 1.00 1.32 C ATOM 0 H MET A 38 6.349 1.245 -7.057 1.00 1.01 H new ATOM 0 HA MET A 38 4.968 -1.293 -7.441 1.00 0.99 H new ATOM 0 HB2 MET A 38 4.547 0.192 -5.477 1.00 1.23 H new ATOM 0 HB3 MET A 38 4.003 1.457 -6.560 1.00 1.23 H new ATOM 0 HG2 MET A 38 2.139 0.032 -7.325 1.00 0.95 H new ATOM 0 HG3 MET A 38 2.699 -1.278 -6.304 1.00 0.95 H new ATOM 0 HE1 MET A 38 -0.678 0.254 -5.345 1.00 1.32 H new ATOM 0 HE2 MET A 38 0.220 -1.084 -6.101 1.00 1.32 H new ATOM 0 HE3 MET A 38 -0.030 -1.063 -4.339 1.00 1.32 H new ATOM 595 N PRO A 39 3.808 -0.918 -9.613 1.00 0.92 N ATOM 596 CA PRO A 39 3.188 -0.751 -10.928 1.00 0.91 C ATOM 597 C PRO A 39 1.805 -0.099 -10.855 1.00 0.76 C ATOM 598 O PRO A 39 0.914 -0.570 -10.141 1.00 0.83 O ATOM 599 CB PRO A 39 3.091 -2.182 -11.454 1.00 1.16 C ATOM 600 CG PRO A 39 3.010 -3.034 -10.234 1.00 1.24 C ATOM 601 CD PRO A 39 3.811 -2.325 -9.173 1.00 1.13 C ATOM 0 HA PRO A 39 3.766 -0.086 -11.569 1.00 0.91 H new ATOM 0 HB2 PRO A 39 2.212 -2.312 -12.086 1.00 1.16 H new ATOM 0 HB3 PRO A 39 3.960 -2.440 -12.059 1.00 1.16 H new ATOM 0 HG2 PRO A 39 1.975 -3.165 -9.918 1.00 1.24 H new ATOM 0 HG3 PRO A 39 3.412 -4.029 -10.426 1.00 1.24 H new ATOM 0 HD2 PRO A 39 3.358 -2.437 -8.188 1.00 1.13 H new ATOM 0 HD3 PRO A 39 4.824 -2.721 -9.105 1.00 1.13 H new ATOM 609 N GLU A 40 1.641 0.994 -11.590 1.00 0.77 N ATOM 610 CA GLU A 40 0.387 1.730 -11.599 1.00 0.69 C ATOM 611 C GLU A 40 -0.648 1.055 -12.497 1.00 0.73 C ATOM 612 O GLU A 40 -0.341 0.648 -13.621 1.00 1.09 O ATOM 613 CB GLU A 40 0.622 3.169 -12.070 1.00 0.76 C ATOM 614 CG GLU A 40 -0.621 4.035 -11.996 1.00 0.72 C ATOM 615 CD GLU A 40 -0.408 5.453 -12.474 1.00 0.94 C ATOM 616 OE1 GLU A 40 0.605 6.062 -12.072 1.00 1.09 O ATOM 617 OE2 GLU A 40 -1.217 5.948 -13.285 1.00 1.15 O ATOM 0 H GLU A 40 2.365 1.390 -12.189 1.00 0.77 H new ATOM 0 HA GLU A 40 -0.001 1.740 -10.580 1.00 0.69 H new ATOM 0 HB2 GLU A 40 1.407 3.619 -11.462 1.00 0.76 H new ATOM 0 HB3 GLU A 40 0.985 3.153 -13.098 1.00 0.76 H new ATOM 0 HG2 GLU A 40 -1.409 3.575 -12.593 1.00 0.72 H new ATOM 0 HG3 GLU A 40 -0.975 4.059 -10.965 1.00 0.72 H new ATOM 624 N GLY A 41 -1.873 0.940 -11.994 1.00 0.64 N ATOM 625 CA GLY A 41 -2.959 0.415 -12.798 1.00 0.66 C ATOM 626 C GLY A 41 -3.481 -0.926 -12.315 1.00 0.62 C ATOM 627 O GLY A 41 -4.536 -1.380 -12.756 1.00 0.68 O ATOM 0 H GLY A 41 -2.132 1.202 -11.043 1.00 0.64 H new ATOM 0 HA2 GLY A 41 -3.778 1.134 -12.801 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -2.620 0.313 -13.829 1.00 0.66 H new ATOM 631 N LYS A 42 -2.754 -1.566 -11.413 1.00 0.59 N ATOM 632 CA LYS A 42 -3.158 -2.875 -10.908 1.00 0.59 C ATOM 633 C LYS A 42 -3.721 -2.791 -9.509 1.00 0.52 C ATOM 634 O LYS A 42 -3.068 -2.275 -8.601 1.00 0.54 O ATOM 635 CB LYS A 42 -1.977 -3.831 -10.875 1.00 0.67 C ATOM 636 CG LYS A 42 -1.456 -4.237 -12.244 1.00 0.85 C ATOM 637 CD LYS A 42 -0.424 -5.348 -12.135 1.00 1.45 C ATOM 638 CE LYS A 42 -1.000 -6.560 -11.419 1.00 1.85 C ATOM 639 NZ LYS A 42 -0.035 -7.687 -11.369 1.00 2.30 N ATOM 0 H LYS A 42 -1.886 -1.206 -11.016 1.00 0.59 H new ATOM 0 HA LYS A 42 -3.927 -3.240 -11.588 1.00 0.59 H new ATOM 0 HB2 LYS A 42 -1.166 -3.367 -10.315 1.00 0.67 H new ATOM 0 HB3 LYS A 42 -2.268 -4.729 -10.330 1.00 0.67 H new ATOM 0 HG2 LYS A 42 -2.286 -4.569 -12.868 1.00 0.85 H new ATOM 0 HG3 LYS A 42 -1.012 -3.372 -12.738 1.00 0.85 H new ATOM 0 HD2 LYS A 42 -0.088 -5.636 -13.131 1.00 1.45 H new ATOM 0 HD3 LYS A 42 0.451 -4.985 -11.596 1.00 1.45 H new ATOM 0 HE2 LYS A 42 -1.284 -6.281 -10.404 1.00 1.85 H new ATOM 0 HE3 LYS A 42 -1.909 -6.883 -11.927 1.00 1.85 H new ATOM 0 HZ1 LYS A 42 -0.467 -8.492 -10.873 1.00 2.30 H new ATOM 0 HZ2 LYS A 42 0.217 -7.971 -12.337 1.00 2.30 H new ATOM 0 HZ3 LYS A 42 0.822 -7.388 -10.862 1.00 2.30 H new ATOM 653 N VAL A 43 -4.915 -3.333 -9.324 1.00 0.48 N ATOM 654 CA VAL A 43 -5.464 -3.463 -7.992 1.00 0.45 C ATOM 655 C VAL A 43 -5.066 -4.819 -7.421 1.00 0.39 C ATOM 656 O VAL A 43 -5.325 -5.867 -8.012 1.00 0.46 O ATOM 657 CB VAL A 43 -7.001 -3.248 -7.937 1.00 0.54 C ATOM 658 CG1 VAL A 43 -7.750 -4.237 -8.816 1.00 0.69 C ATOM 659 CG2 VAL A 43 -7.500 -3.328 -6.503 1.00 0.93 C ATOM 0 H VAL A 43 -5.513 -3.685 -10.072 1.00 0.48 H new ATOM 0 HA VAL A 43 -5.044 -2.667 -7.377 1.00 0.45 H new ATOM 0 HB VAL A 43 -7.201 -2.250 -8.328 1.00 0.54 H new ATOM 0 HG11 VAL A 43 -8.821 -4.048 -8.745 1.00 0.69 H new ATOM 0 HG12 VAL A 43 -7.428 -4.120 -9.851 1.00 0.69 H new ATOM 0 HG13 VAL A 43 -7.538 -5.253 -8.483 1.00 0.69 H new ATOM 0 HG21 VAL A 43 -8.579 -3.175 -6.484 1.00 0.93 H new ATOM 0 HG22 VAL A 43 -7.265 -4.309 -6.090 1.00 0.93 H new ATOM 0 HG23 VAL A 43 -7.014 -2.557 -5.905 1.00 0.93 H new ATOM 669 N MET A 44 -4.398 -4.780 -6.289 1.00 0.35 N ATOM 670 CA MET A 44 -3.873 -5.978 -5.669 1.00 0.36 C ATOM 671 C MET A 44 -4.494 -6.154 -4.303 1.00 0.34 C ATOM 672 O MET A 44 -4.958 -5.184 -3.694 1.00 0.39 O ATOM 673 CB MET A 44 -2.348 -5.899 -5.562 1.00 0.46 C ATOM 674 CG MET A 44 -1.650 -5.937 -6.915 1.00 0.76 C ATOM 675 SD MET A 44 0.141 -5.739 -6.804 1.00 1.31 S ATOM 676 CE MET A 44 0.265 -4.053 -6.210 1.00 1.20 C ATOM 0 H MET A 44 -4.204 -3.921 -5.774 1.00 0.35 H new ATOM 0 HA MET A 44 -4.125 -6.841 -6.286 1.00 0.36 H new ATOM 0 HB2 MET A 44 -2.073 -4.980 -5.044 1.00 0.46 H new ATOM 0 HB3 MET A 44 -1.989 -6.728 -4.952 1.00 0.46 H new ATOM 0 HG2 MET A 44 -1.874 -6.885 -7.404 1.00 0.76 H new ATOM 0 HG3 MET A 44 -2.057 -5.148 -7.548 1.00 0.76 H new ATOM 0 HE1 MET A 44 1.294 -3.707 -6.310 1.00 1.20 H new ATOM 0 HE2 MET A 44 -0.392 -3.411 -6.797 1.00 1.20 H new ATOM 0 HE3 MET A 44 -0.031 -4.014 -5.162 1.00 1.20 H new ATOM 686 N GLU A 45 -4.527 -7.381 -3.821 1.00 0.31 N ATOM 687 CA GLU A 45 -5.163 -7.651 -2.553 1.00 0.34 C ATOM 688 C GLU A 45 -4.164 -7.948 -1.455 1.00 0.30 C ATOM 689 O GLU A 45 -3.034 -8.381 -1.693 1.00 0.35 O ATOM 690 CB GLU A 45 -6.179 -8.781 -2.667 1.00 0.47 C ATOM 691 CG GLU A 45 -7.578 -8.273 -2.957 1.00 0.99 C ATOM 692 CD GLU A 45 -8.606 -9.374 -3.020 1.00 1.17 C ATOM 693 OE1 GLU A 45 -8.959 -9.920 -1.956 1.00 1.64 O ATOM 694 OE2 GLU A 45 -9.053 -9.710 -4.135 1.00 1.43 O ATOM 0 H GLU A 45 -4.125 -8.196 -4.284 1.00 0.31 H new ATOM 0 HA GLU A 45 -5.690 -6.738 -2.276 1.00 0.34 H new ATOM 0 HB2 GLU A 45 -5.872 -9.464 -3.459 1.00 0.47 H new ATOM 0 HB3 GLU A 45 -6.188 -9.353 -1.739 1.00 0.47 H new ATOM 0 HG2 GLU A 45 -7.866 -7.559 -2.185 1.00 0.99 H new ATOM 0 HG3 GLU A 45 -7.573 -7.734 -3.904 1.00 0.99 H new ATOM 701 N THR A 46 -4.629 -7.718 -0.250 1.00 0.29 N ATOM 702 CA THR A 46 -3.822 -7.860 0.934 1.00 0.31 C ATOM 703 C THR A 46 -4.272 -9.069 1.736 1.00 0.39 C ATOM 704 O THR A 46 -5.399 -9.547 1.573 1.00 0.49 O ATOM 705 CB THR A 46 -3.921 -6.601 1.799 1.00 0.42 C ATOM 706 OG1 THR A 46 -5.291 -6.346 2.089 1.00 0.53 O ATOM 707 CG2 THR A 46 -3.322 -5.395 1.086 1.00 0.50 C ATOM 0 H THR A 46 -5.588 -7.424 -0.064 1.00 0.29 H new ATOM 0 HA THR A 46 -2.785 -8.001 0.629 1.00 0.31 H new ATOM 0 HB THR A 46 -3.361 -6.765 2.719 1.00 0.42 H new ATOM 0 HG1 THR A 46 -5.405 -6.230 3.055 1.00 0.53 H new ATOM 0 HG21 THR A 46 -3.407 -4.516 1.725 1.00 0.50 H new ATOM 0 HG22 THR A 46 -2.271 -5.586 0.869 1.00 0.50 H new ATOM 0 HG23 THR A 46 -3.859 -5.220 0.154 1.00 0.50 H new ATOM 715 N ARG A 47 -3.394 -9.562 2.598 1.00 0.39 N ATOM 716 CA ARG A 47 -3.678 -10.731 3.423 1.00 0.51 C ATOM 717 C ARG A 47 -4.888 -10.531 4.323 1.00 0.72 C ATOM 718 O ARG A 47 -5.520 -11.497 4.745 1.00 0.92 O ATOM 719 CB ARG A 47 -2.472 -11.058 4.296 1.00 0.54 C ATOM 720 CG ARG A 47 -1.272 -11.551 3.513 1.00 0.95 C ATOM 721 CD ARG A 47 -0.181 -12.080 4.427 1.00 1.27 C ATOM 722 NE ARG A 47 1.031 -12.398 3.683 1.00 2.09 N ATOM 723 CZ ARG A 47 1.546 -13.620 3.574 1.00 2.77 C ATOM 724 NH1 ARG A 47 0.989 -14.639 4.223 1.00 2.94 N ATOM 725 NH2 ARG A 47 2.630 -13.818 2.834 1.00 3.73 N ATOM 0 H ARG A 47 -2.466 -9.165 2.746 1.00 0.39 H new ATOM 0 HA ARG A 47 -3.896 -11.551 2.739 1.00 0.51 H new ATOM 0 HB2 ARG A 47 -2.188 -10.168 4.857 1.00 0.54 H new ATOM 0 HB3 ARG A 47 -2.757 -11.817 5.025 1.00 0.54 H new ATOM 0 HG2 ARG A 47 -1.584 -12.338 2.826 1.00 0.95 H new ATOM 0 HG3 ARG A 47 -0.875 -10.737 2.906 1.00 0.95 H new ATOM 0 HD2 ARG A 47 0.045 -11.338 5.193 1.00 1.27 H new ATOM 0 HD3 ARG A 47 -0.537 -12.972 4.942 1.00 1.27 H new ATOM 0 HE ARG A 47 1.517 -11.633 3.215 1.00 2.09 H new ATOM 0 HH11 ARG A 47 0.166 -14.484 4.805 1.00 2.94 H new ATOM 0 HH12 ARG A 47 1.385 -15.575 4.138 1.00 2.94 H new ATOM 0 HH21 ARG A 47 3.067 -13.034 2.350 1.00 3.73 H new ATOM 0 HH22 ARG A 47 3.026 -14.754 2.750 1.00 3.73 H new ATOM 739 N ASP A 48 -5.202 -9.284 4.622 1.00 0.78 N ATOM 740 CA ASP A 48 -6.261 -8.982 5.570 1.00 1.06 C ATOM 741 C ASP A 48 -7.573 -8.706 4.841 1.00 1.04 C ATOM 742 O ASP A 48 -8.612 -8.480 5.462 1.00 1.45 O ATOM 743 CB ASP A 48 -5.841 -7.804 6.445 1.00 1.30 C ATOM 744 CG ASP A 48 -5.797 -6.485 5.694 1.00 1.83 C ATOM 745 OD1 ASP A 48 -4.858 -6.280 4.890 1.00 2.70 O ATOM 746 OD2 ASP A 48 -6.704 -5.659 5.894 1.00 1.79 O ATOM 0 H ASP A 48 -4.741 -8.466 4.224 1.00 0.78 H new ATOM 0 HA ASP A 48 -6.428 -9.845 6.215 1.00 1.06 H new ATOM 0 HB2 ASP A 48 -6.535 -7.715 7.281 1.00 1.30 H new ATOM 0 HB3 ASP A 48 -4.857 -8.007 6.868 1.00 1.30 H new ATOM 751 N GLY A 49 -7.514 -8.736 3.515 1.00 0.68 N ATOM 752 CA GLY A 49 -8.721 -8.663 2.718 1.00 0.72 C ATOM 753 C GLY A 49 -8.986 -7.281 2.171 1.00 0.70 C ATOM 754 O GLY A 49 -10.087 -6.996 1.703 1.00 0.77 O ATOM 0 H GLY A 49 -6.650 -8.810 2.978 1.00 0.68 H new ATOM 0 HA2 GLY A 49 -8.645 -9.367 1.889 1.00 0.72 H new ATOM 0 HA3 GLY A 49 -9.570 -8.976 3.326 1.00 0.72 H new ATOM 758 N THR A 50 -7.983 -6.429 2.210 1.00 0.65 N ATOM 759 CA THR A 50 -8.105 -5.078 1.701 1.00 0.69 C ATOM 760 C THR A 50 -7.625 -5.015 0.245 1.00 0.55 C ATOM 761 O THR A 50 -6.712 -5.745 -0.144 1.00 0.52 O ATOM 762 CB THR A 50 -7.280 -4.114 2.582 1.00 0.83 C ATOM 763 OG1 THR A 50 -7.781 -4.145 3.926 1.00 1.25 O ATOM 764 CG2 THR A 50 -7.323 -2.690 2.055 1.00 1.35 C ATOM 0 H THR A 50 -7.064 -6.651 2.593 1.00 0.65 H new ATOM 0 HA THR A 50 -9.152 -4.777 1.732 1.00 0.69 H new ATOM 0 HB THR A 50 -6.242 -4.446 2.560 1.00 0.83 H new ATOM 0 HG1 THR A 50 -7.159 -4.645 4.495 1.00 1.25 H new ATOM 0 HG21 THR A 50 -6.730 -2.044 2.703 1.00 1.35 H new ATOM 0 HG22 THR A 50 -6.915 -2.663 1.045 1.00 1.35 H new ATOM 0 HG23 THR A 50 -8.355 -2.339 2.039 1.00 1.35 H new ATOM 772 N LYS A 51 -8.251 -4.163 -0.554 1.00 0.53 N ATOM 773 CA LYS A 51 -7.858 -3.987 -1.944 1.00 0.52 C ATOM 774 C LYS A 51 -7.166 -2.642 -2.115 1.00 0.51 C ATOM 775 O LYS A 51 -7.631 -1.628 -1.587 1.00 0.56 O ATOM 776 CB LYS A 51 -9.075 -4.060 -2.875 1.00 0.59 C ATOM 777 CG LYS A 51 -9.826 -5.381 -2.822 1.00 0.67 C ATOM 778 CD LYS A 51 -10.976 -5.394 -3.818 1.00 1.19 C ATOM 779 CE LYS A 51 -11.663 -6.751 -3.886 1.00 1.26 C ATOM 780 NZ LYS A 51 -12.293 -7.130 -2.595 1.00 1.84 N ATOM 0 H LYS A 51 -9.036 -3.581 -0.262 1.00 0.53 H new ATOM 0 HA LYS A 51 -7.173 -4.792 -2.210 1.00 0.52 H new ATOM 0 HB2 LYS A 51 -9.763 -3.254 -2.618 1.00 0.59 H new ATOM 0 HB3 LYS A 51 -8.745 -3.884 -3.899 1.00 0.59 H new ATOM 0 HG2 LYS A 51 -9.142 -6.201 -3.040 1.00 0.67 H new ATOM 0 HG3 LYS A 51 -10.210 -5.545 -1.815 1.00 0.67 H new ATOM 0 HD2 LYS A 51 -11.705 -4.633 -3.539 1.00 1.19 H new ATOM 0 HD3 LYS A 51 -10.601 -5.129 -4.807 1.00 1.19 H new ATOM 0 HE2 LYS A 51 -12.423 -6.732 -4.667 1.00 1.26 H new ATOM 0 HE3 LYS A 51 -10.934 -7.511 -4.169 1.00 1.26 H new ATOM 0 HZ1 LYS A 51 -12.805 -8.028 -2.709 1.00 1.84 H new ATOM 0 HZ2 LYS A 51 -11.557 -7.241 -1.869 1.00 1.84 H new ATOM 0 HZ3 LYS A 51 -12.959 -6.387 -2.302 1.00 1.84 H new ATOM 794 N ILE A 52 -6.043 -2.639 -2.819 1.00 0.47 N ATOM 795 CA ILE A 52 -5.286 -1.415 -3.045 1.00 0.46 C ATOM 796 C ILE A 52 -4.777 -1.330 -4.483 1.00 0.46 C ATOM 797 O ILE A 52 -4.627 -2.342 -5.163 1.00 0.52 O ATOM 798 CB ILE A 52 -4.076 -1.303 -2.084 1.00 0.48 C ATOM 799 CG1 ILE A 52 -3.186 -2.543 -2.197 1.00 0.49 C ATOM 800 CG2 ILE A 52 -4.540 -1.101 -0.647 1.00 0.66 C ATOM 801 CD1 ILE A 52 -1.917 -2.458 -1.376 1.00 0.51 C ATOM 0 H ILE A 52 -5.635 -3.472 -3.244 1.00 0.47 H new ATOM 0 HA ILE A 52 -5.974 -0.591 -2.853 1.00 0.46 H new ATOM 0 HB ILE A 52 -3.490 -0.431 -2.374 1.00 0.48 H new ATOM 0 HG12 ILE A 52 -3.755 -3.418 -1.881 1.00 0.49 H new ATOM 0 HG13 ILE A 52 -2.922 -2.696 -3.243 1.00 0.49 H new ATOM 0 HG21 ILE A 52 -3.672 -1.025 0.008 1.00 0.66 H new ATOM 0 HG22 ILE A 52 -5.127 -0.185 -0.579 1.00 0.66 H new ATOM 0 HG23 ILE A 52 -5.153 -1.948 -0.340 1.00 0.66 H new ATOM 0 HD11 ILE A 52 -1.338 -3.372 -1.506 1.00 0.51 H new ATOM 0 HD12 ILE A 52 -1.326 -1.604 -1.707 1.00 0.51 H new ATOM 0 HD13 ILE A 52 -2.172 -2.337 -0.323 1.00 0.51 H new ATOM 813 N ILE A 53 -4.511 -0.113 -4.929 1.00 0.42 N ATOM 814 CA ILE A 53 -3.909 0.129 -6.249 1.00 0.41 C ATOM 815 C ILE A 53 -3.249 1.496 -6.267 1.00 0.42 C ATOM 816 O ILE A 53 -3.636 2.389 -5.522 1.00 0.44 O ATOM 817 CB ILE A 53 -4.918 0.026 -7.448 1.00 0.40 C ATOM 818 CG1 ILE A 53 -4.273 0.482 -8.773 1.00 0.43 C ATOM 819 CG2 ILE A 53 -6.174 0.831 -7.186 1.00 0.42 C ATOM 820 CD1 ILE A 53 -5.257 0.701 -9.907 1.00 0.98 C ATOM 0 H ILE A 53 -4.701 0.736 -4.397 1.00 0.42 H new ATOM 0 HA ILE A 53 -3.177 -0.666 -6.394 1.00 0.41 H new ATOM 0 HB ILE A 53 -5.191 -1.025 -7.539 1.00 0.40 H new ATOM 0 HG12 ILE A 53 -3.728 1.409 -8.597 1.00 0.43 H new ATOM 0 HG13 ILE A 53 -3.541 -0.264 -9.082 1.00 0.43 H new ATOM 0 HG21 ILE A 53 -6.850 0.737 -8.036 1.00 0.42 H new ATOM 0 HG22 ILE A 53 -6.666 0.456 -6.288 1.00 0.42 H new ATOM 0 HG23 ILE A 53 -5.911 1.879 -7.045 1.00 0.42 H new ATOM 0 HD11 ILE A 53 -4.719 1.020 -10.799 1.00 0.98 H new ATOM 0 HD12 ILE A 53 -5.785 -0.229 -10.115 1.00 0.98 H new ATOM 0 HD13 ILE A 53 -5.975 1.470 -9.622 1.00 0.98 H new ATOM 832 N MET A 54 -2.259 1.650 -7.117 1.00 0.44 N ATOM 833 CA MET A 54 -1.623 2.927 -7.314 1.00 0.47 C ATOM 834 C MET A 54 -2.052 3.450 -8.671 1.00 0.48 C ATOM 835 O MET A 54 -1.850 2.783 -9.682 1.00 0.54 O ATOM 836 CB MET A 54 -0.102 2.789 -7.241 1.00 0.52 C ATOM 837 CG MET A 54 0.644 4.095 -7.450 1.00 0.60 C ATOM 838 SD MET A 54 2.432 3.902 -7.302 1.00 1.08 S ATOM 839 CE MET A 54 2.989 5.570 -7.640 1.00 1.50 C ATOM 0 H MET A 54 -1.876 0.896 -7.687 1.00 0.44 H new ATOM 0 HA MET A 54 -1.921 3.624 -6.531 1.00 0.47 H new ATOM 0 HB2 MET A 54 0.170 2.378 -6.269 1.00 0.52 H new ATOM 0 HB3 MET A 54 0.225 2.071 -7.993 1.00 0.52 H new ATOM 0 HG2 MET A 54 0.405 4.492 -8.437 1.00 0.60 H new ATOM 0 HG3 MET A 54 0.299 4.827 -6.720 1.00 0.60 H new ATOM 0 HE1 MET A 54 4.070 5.625 -7.515 1.00 1.50 H new ATOM 0 HE2 MET A 54 2.728 5.841 -8.663 1.00 1.50 H new ATOM 0 HE3 MET A 54 2.508 6.261 -6.948 1.00 1.50 H new ATOM 849 N LYS A 55 -2.702 4.600 -8.681 1.00 0.52 N ATOM 850 CA LYS A 55 -3.144 5.219 -9.918 1.00 0.58 C ATOM 851 C LYS A 55 -2.901 6.710 -9.868 1.00 0.66 C ATOM 852 O LYS A 55 -3.180 7.355 -8.862 1.00 0.70 O ATOM 853 CB LYS A 55 -4.625 4.941 -10.189 1.00 0.72 C ATOM 854 CG LYS A 55 -4.863 3.984 -11.349 1.00 0.95 C ATOM 855 CD LYS A 55 -4.162 4.450 -12.621 1.00 0.94 C ATOM 856 CE LYS A 55 -4.658 5.817 -13.064 1.00 1.11 C ATOM 857 NZ LYS A 55 -3.821 6.396 -14.150 1.00 1.69 N ATOM 0 H LYS A 55 -2.937 5.127 -7.840 1.00 0.52 H new ATOM 0 HA LYS A 55 -2.566 4.783 -10.733 1.00 0.58 H new ATOM 0 HB2 LYS A 55 -5.079 4.527 -9.289 1.00 0.72 H new ATOM 0 HB3 LYS A 55 -5.131 5.884 -10.397 1.00 0.72 H new ATOM 0 HG2 LYS A 55 -4.505 2.990 -11.080 1.00 0.95 H new ATOM 0 HG3 LYS A 55 -5.934 3.897 -11.535 1.00 0.95 H new ATOM 0 HD2 LYS A 55 -3.086 4.490 -12.450 1.00 0.94 H new ATOM 0 HD3 LYS A 55 -4.332 3.725 -13.417 1.00 0.94 H new ATOM 0 HE2 LYS A 55 -5.689 5.733 -13.408 1.00 1.11 H new ATOM 0 HE3 LYS A 55 -4.661 6.494 -12.210 1.00 1.11 H new ATOM 0 HZ1 LYS A 55 -4.134 7.368 -14.349 1.00 1.69 H new ATOM 0 HZ2 LYS A 55 -2.825 6.407 -13.852 1.00 1.69 H new ATOM 0 HZ3 LYS A 55 -3.919 5.818 -15.009 1.00 1.69 H new ATOM 871 N GLY A 56 -2.362 7.245 -10.951 1.00 0.77 N ATOM 872 CA GLY A 56 -2.044 8.658 -11.002 1.00 0.93 C ATOM 873 C GLY A 56 -1.010 9.040 -9.964 1.00 0.94 C ATOM 874 O GLY A 56 -1.009 10.162 -9.461 1.00 1.21 O ATOM 0 H GLY A 56 -2.138 6.725 -11.799 1.00 0.77 H new ATOM 0 HA2 GLY A 56 -1.673 8.911 -11.995 1.00 0.93 H new ATOM 0 HA3 GLY A 56 -2.951 9.241 -10.843 1.00 0.93 H new ATOM 878 N ASN A 57 -0.134 8.081 -9.646 1.00 0.99 N ATOM 879 CA ASN A 57 0.885 8.248 -8.603 1.00 1.05 C ATOM 880 C ASN A 57 0.251 8.471 -7.229 1.00 0.97 C ATOM 881 O ASN A 57 0.858 9.053 -6.330 1.00 1.15 O ATOM 882 CB ASN A 57 1.855 9.385 -8.946 1.00 1.30 C ATOM 883 CG ASN A 57 2.896 8.967 -9.973 1.00 1.96 C ATOM 884 OD1 ASN A 57 4.025 9.457 -9.963 1.00 2.10 O ATOM 885 ND2 ASN A 57 2.531 8.053 -10.864 1.00 2.90 N ATOM 0 H ASN A 57 -0.111 7.169 -10.103 1.00 0.99 H new ATOM 0 HA ASN A 57 1.456 7.321 -8.560 1.00 1.05 H new ATOM 0 HB2 ASN A 57 1.292 10.236 -9.329 1.00 1.30 H new ATOM 0 HB3 ASN A 57 2.357 9.717 -8.038 1.00 1.30 H new ATOM 0 HD21 ASN A 57 3.195 7.735 -11.570 1.00 2.90 H new ATOM 0 HD22 ASN A 57 1.587 7.668 -10.843 1.00 2.90 H new ATOM 892 N GLU A 58 -0.966 7.970 -7.077 1.00 0.86 N ATOM 893 CA GLU A 58 -1.672 8.002 -5.802 1.00 0.84 C ATOM 894 C GLU A 58 -2.072 6.601 -5.389 1.00 0.69 C ATOM 895 O GLU A 58 -2.272 5.731 -6.236 1.00 0.75 O ATOM 896 CB GLU A 58 -2.916 8.881 -5.887 1.00 0.88 C ATOM 897 CG GLU A 58 -2.606 10.364 -5.959 1.00 1.05 C ATOM 898 CD GLU A 58 -3.851 11.220 -6.005 1.00 1.30 C ATOM 899 OE1 GLU A 58 -4.505 11.372 -4.958 1.00 1.66 O ATOM 900 OE2 GLU A 58 -4.197 11.727 -7.093 1.00 1.63 O ATOM 0 H GLU A 58 -1.492 7.530 -7.832 1.00 0.86 H new ATOM 0 HA GLU A 58 -0.997 8.422 -5.056 1.00 0.84 H new ATOM 0 HB2 GLU A 58 -3.493 8.596 -6.766 1.00 0.88 H new ATOM 0 HB3 GLU A 58 -3.545 8.691 -5.017 1.00 0.88 H new ATOM 0 HG2 GLU A 58 -2.007 10.648 -5.094 1.00 1.05 H new ATOM 0 HG3 GLU A 58 -2.001 10.562 -6.844 1.00 1.05 H new ATOM 907 N ILE A 59 -2.170 6.378 -4.092 1.00 0.64 N ATOM 908 CA ILE A 59 -2.557 5.080 -3.580 1.00 0.56 C ATOM 909 C ILE A 59 -4.044 5.041 -3.229 1.00 0.55 C ATOM 910 O ILE A 59 -4.548 5.850 -2.446 1.00 0.63 O ATOM 911 CB ILE A 59 -1.670 4.673 -2.366 1.00 0.62 C ATOM 912 CG1 ILE A 59 -0.701 3.555 -2.769 1.00 0.79 C ATOM 913 CG2 ILE A 59 -2.492 4.243 -1.153 1.00 0.58 C ATOM 914 CD1 ILE A 59 -1.380 2.241 -3.095 1.00 0.92 C ATOM 0 H ILE A 59 -1.987 7.080 -3.375 1.00 0.64 H new ATOM 0 HA ILE A 59 -2.393 4.346 -4.369 1.00 0.56 H new ATOM 0 HB ILE A 59 -1.107 5.559 -2.073 1.00 0.62 H new ATOM 0 HG12 ILE A 59 -0.127 3.881 -3.636 1.00 0.79 H new ATOM 0 HG13 ILE A 59 0.010 3.394 -1.958 1.00 0.79 H new ATOM 0 HG21 ILE A 59 -1.822 3.971 -0.338 1.00 0.58 H new ATOM 0 HG22 ILE A 59 -3.132 5.067 -0.837 1.00 0.58 H new ATOM 0 HG23 ILE A 59 -3.109 3.384 -1.418 1.00 0.58 H new ATOM 0 HD11 ILE A 59 -0.628 1.501 -3.371 1.00 0.92 H new ATOM 0 HD12 ILE A 59 -1.931 1.890 -2.223 1.00 0.92 H new ATOM 0 HD13 ILE A 59 -2.070 2.384 -3.927 1.00 0.92 H new ATOM 926 N PHE A 60 -4.743 4.122 -3.871 1.00 0.48 N ATOM 927 CA PHE A 60 -6.098 3.769 -3.508 1.00 0.48 C ATOM 928 C PHE A 60 -6.040 2.756 -2.388 1.00 0.48 C ATOM 929 O PHE A 60 -5.538 1.646 -2.556 1.00 0.45 O ATOM 930 CB PHE A 60 -6.842 3.221 -4.746 1.00 0.50 C ATOM 931 CG PHE A 60 -7.882 2.145 -4.495 1.00 0.48 C ATOM 932 CD1 PHE A 60 -7.533 0.809 -4.376 1.00 0.44 C ATOM 933 CD2 PHE A 60 -9.213 2.490 -4.328 1.00 0.69 C ATOM 934 CE1 PHE A 60 -8.496 -0.150 -4.096 1.00 0.47 C ATOM 935 CE2 PHE A 60 -10.172 1.546 -4.058 1.00 0.71 C ATOM 936 CZ PHE A 60 -9.757 0.119 -4.132 1.00 0.54 C ATOM 0 H PHE A 60 -4.380 3.597 -4.666 1.00 0.48 H new ATOM 0 HA PHE A 60 -6.650 4.642 -3.160 1.00 0.48 H new ATOM 0 HB2 PHE A 60 -7.331 4.057 -5.247 1.00 0.50 H new ATOM 0 HB3 PHE A 60 -6.101 2.823 -5.440 1.00 0.50 H new ATOM 0 HD1 PHE A 60 -6.502 0.512 -4.502 1.00 0.44 H new ATOM 0 HD2 PHE A 60 -9.503 3.527 -4.412 1.00 0.69 H new ATOM 0 HE1 PHE A 60 -8.181 -1.151 -3.840 1.00 0.47 H new ATOM 0 HE2 PHE A 60 -11.183 1.827 -3.803 1.00 0.71 H new ATOM 0 HZ PHE A 60 -10.491 -0.669 -4.214 1.00 0.54 H new ATOM 946 N ARG A 61 -6.473 3.174 -1.226 1.00 0.60 N ATOM 947 CA ARG A 61 -6.649 2.268 -0.124 1.00 0.70 C ATOM 948 C ARG A 61 -8.094 2.371 0.292 1.00 0.69 C ATOM 949 O ARG A 61 -8.495 3.381 0.875 1.00 0.88 O ATOM 950 CB ARG A 61 -5.707 2.591 1.044 1.00 1.03 C ATOM 951 CG ARG A 61 -5.708 1.529 2.138 1.00 1.21 C ATOM 952 CD ARG A 61 -6.728 1.816 3.238 1.00 1.51 C ATOM 953 NE ARG A 61 -6.243 2.819 4.188 1.00 2.25 N ATOM 954 CZ ARG A 61 -6.758 3.011 5.409 1.00 2.70 C ATOM 955 NH1 ARG A 61 -7.789 2.289 5.832 1.00 2.72 N ATOM 956 NH2 ARG A 61 -6.234 3.924 6.213 1.00 3.56 N ATOM 0 H ARG A 61 -6.711 4.144 -1.020 1.00 0.60 H new ATOM 0 HA ARG A 61 -6.400 1.251 -0.426 1.00 0.70 H new ATOM 0 HB2 ARG A 61 -4.693 2.706 0.661 1.00 1.03 H new ATOM 0 HB3 ARG A 61 -5.994 3.549 1.478 1.00 1.03 H new ATOM 0 HG2 ARG A 61 -5.922 0.557 1.694 1.00 1.21 H new ATOM 0 HG3 ARG A 61 -4.713 1.466 2.578 1.00 1.21 H new ATOM 0 HD2 ARG A 61 -7.658 2.163 2.788 1.00 1.51 H new ATOM 0 HD3 ARG A 61 -6.956 0.893 3.771 1.00 1.51 H new ATOM 0 HE ARG A 61 -5.462 3.410 3.901 1.00 2.25 H new ATOM 0 HH11 ARG A 61 -8.198 1.579 5.225 1.00 2.72 H new ATOM 0 HH12 ARG A 61 -8.172 2.445 6.764 1.00 2.72 H new ATOM 0 HH21 ARG A 61 -5.438 4.481 5.902 1.00 3.56 H new ATOM 0 HH22 ARG A 61 -6.626 4.070 7.143 1.00 3.56 H new ATOM 970 N LEU A 62 -8.855 1.321 0.006 1.00 0.78 N ATOM 971 CA LEU A 62 -10.329 1.369 0.076 1.00 1.07 C ATOM 972 C LEU A 62 -10.935 2.426 -0.863 1.00 1.19 C ATOM 973 O LEU A 62 -12.028 2.238 -1.391 1.00 1.40 O ATOM 974 CB LEU A 62 -10.776 1.720 1.495 1.00 1.26 C ATOM 975 CG LEU A 62 -11.082 0.558 2.418 1.00 1.08 C ATOM 976 CD1 LEU A 62 -12.348 -0.149 1.959 1.00 1.36 C ATOM 977 CD2 LEU A 62 -9.913 -0.413 2.482 1.00 1.32 C ATOM 0 H LEU A 62 -8.482 0.416 -0.279 1.00 0.78 H new ATOM 0 HA LEU A 62 -10.677 0.381 -0.226 1.00 1.07 H new ATOM 0 HB2 LEU A 62 -9.997 2.326 1.957 1.00 1.26 H new ATOM 0 HB3 LEU A 62 -11.667 2.344 1.427 1.00 1.26 H new ATOM 0 HG LEU A 62 -11.242 0.947 3.424 1.00 1.08 H new ATOM 0 HD11 LEU A 62 -12.562 -0.983 2.627 1.00 1.36 H new ATOM 0 HD12 LEU A 62 -13.183 0.552 1.975 1.00 1.36 H new ATOM 0 HD13 LEU A 62 -12.208 -0.523 0.945 1.00 1.36 H new ATOM 0 HD21 LEU A 62 -10.160 -1.237 3.152 1.00 1.32 H new ATOM 0 HD22 LEU A 62 -9.710 -0.804 1.485 1.00 1.32 H new ATOM 0 HD23 LEU A 62 -9.030 0.105 2.855 1.00 1.32 H new