USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 465 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 31 LYS NZ :NH3+ -107:sc= 0.766 (180deg=0) USER MOD Set 1.2: A 35 ASN :FLIP amide:sc= 0.548 F(o=-4.2,f=1.3) USER MOD Set 2.1: A 18 LYS NZ :NH3+ -153:sc= 0.151 (180deg=0.00392) USER MOD Set 2.2: A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 THR N :NH3+ -141:sc= 0.237 (180deg=0.00495) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.17 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= -1.5 USER MOD Single : A 4 LYS NZ :NH3+ -160:sc= -0.0609 (180deg=-0.344) USER MOD Single : A 8 ASN : amide:sc= -0.316 K(o=-0.32,f=-1.8!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 82:sc= 0.415 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 136:sc= -0.139 (180deg=-0.412) USER MOD Single : A 38 THR OG1 : rot 156:sc= -3.95! USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.105 USER MOD Single : A 45 TYR OH : rot -11:sc= 0.00613 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc=-0.00344 USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.17 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 3.666 -13.355 3.907 1.00 0.00 N ATOM 2 CA THR A 1 5.141 -13.321 3.720 1.00 0.00 C ATOM 3 C THR A 1 5.598 -11.967 3.190 1.00 0.00 C ATOM 4 O THR A 1 6.299 -11.225 3.877 1.00 0.00 O ATOM 5 CB THR A 1 5.533 -14.432 2.743 1.00 0.00 C ATOM 6 OG1 THR A 1 4.593 -14.527 1.688 1.00 0.00 O ATOM 7 CG2 THR A 1 5.632 -15.795 3.394 1.00 0.00 C ATOM 0 H1 THR A 1 3.438 -13.879 4.776 1.00 0.00 H new ATOM 0 H2 THR A 1 3.303 -12.383 3.983 1.00 0.00 H new ATOM 0 H3 THR A 1 3.224 -13.827 3.093 1.00 0.00 H new ATOM 0 HA THR A 1 5.629 -13.477 4.682 1.00 0.00 H new ATOM 0 HB THR A 1 6.519 -14.153 2.370 1.00 0.00 H new ATOM 0 HG1 THR A 1 4.862 -15.241 1.073 1.00 0.00 H new ATOM 0 HG21 THR A 1 5.913 -16.536 2.646 1.00 0.00 H new ATOM 0 HG22 THR A 1 6.386 -15.769 4.180 1.00 0.00 H new ATOM 0 HG23 THR A 1 4.668 -16.063 3.825 1.00 0.00 H new ATOM 17 N THR A 2 5.195 -11.651 1.963 1.00 0.00 N ATOM 18 CA THR A 2 5.565 -10.385 1.339 1.00 0.00 C ATOM 19 C THR A 2 4.328 -9.645 0.839 1.00 0.00 C ATOM 20 O THR A 2 3.460 -10.230 0.190 1.00 0.00 O ATOM 21 CB THR A 2 6.533 -10.628 0.181 1.00 0.00 C ATOM 22 OG1 THR A 2 6.705 -9.448 -0.585 1.00 0.00 O ATOM 23 CG2 THR A 2 6.077 -11.722 -0.761 1.00 0.00 C ATOM 0 H THR A 2 4.613 -12.254 1.382 1.00 0.00 H new ATOM 0 HA THR A 2 6.057 -9.767 2.090 1.00 0.00 H new ATOM 0 HB THR A 2 7.468 -10.937 0.647 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.329 -9.623 -1.320 1.00 0.00 H new ATOM 0 HG21 THR A 2 6.809 -11.843 -1.560 1.00 0.00 H new ATOM 0 HG22 THR A 2 5.981 -12.659 -0.212 1.00 0.00 H new ATOM 0 HG23 THR A 2 5.112 -11.453 -1.191 1.00 0.00 H new ATOM 31 N TYR A 3 4.255 -8.352 1.143 1.00 0.00 N ATOM 32 CA TYR A 3 3.125 -7.530 0.723 1.00 0.00 C ATOM 33 C TYR A 3 3.605 -6.282 -0.013 1.00 0.00 C ATOM 34 O TYR A 3 4.653 -5.722 0.311 1.00 0.00 O ATOM 35 CB TYR A 3 2.281 -7.128 1.934 1.00 0.00 C ATOM 36 CG TYR A 3 1.870 -8.298 2.801 1.00 0.00 C ATOM 37 CD1 TYR A 3 2.761 -8.869 3.700 1.00 0.00 C ATOM 38 CD2 TYR A 3 0.590 -8.832 2.719 1.00 0.00 C ATOM 39 CE1 TYR A 3 2.390 -9.937 4.493 1.00 0.00 C ATOM 40 CE2 TYR A 3 0.209 -9.900 3.509 1.00 0.00 C ATOM 41 CZ TYR A 3 1.112 -10.448 4.393 1.00 0.00 C ATOM 42 OH TYR A 3 0.739 -11.513 5.180 1.00 0.00 O ATOM 0 H TYR A 3 4.965 -7.852 1.678 1.00 0.00 H new ATOM 0 HA TYR A 3 2.512 -8.120 0.042 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.844 -6.418 2.540 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.386 -6.611 1.587 1.00 0.00 H new ATOM 0 HD1 TYR A 3 3.762 -8.471 3.780 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.120 -8.405 2.026 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.095 -10.370 5.187 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.790 -10.302 3.434 1.00 0.00 H new ATOM 0 HH TYR A 3 -0.192 -11.751 4.989 1.00 0.00 H new ATOM 52 N LYS A 4 2.830 -5.851 -1.004 1.00 0.00 N ATOM 53 CA LYS A 4 3.177 -4.668 -1.785 1.00 0.00 C ATOM 54 C LYS A 4 1.994 -3.716 -1.883 1.00 0.00 C ATOM 55 O LYS A 4 0.838 -4.140 -1.844 1.00 0.00 O ATOM 56 CB LYS A 4 3.643 -5.071 -3.187 1.00 0.00 C ATOM 57 CG LYS A 4 4.666 -6.194 -3.188 1.00 0.00 C ATOM 58 CD LYS A 4 4.393 -7.197 -4.298 1.00 0.00 C ATOM 59 CE LYS A 4 5.639 -7.993 -4.648 1.00 0.00 C ATOM 60 NZ LYS A 4 6.669 -7.147 -5.312 1.00 0.00 N ATOM 0 H LYS A 4 1.959 -6.302 -1.285 1.00 0.00 H new ATOM 0 HA LYS A 4 3.992 -4.154 -1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.778 -5.378 -3.774 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.071 -4.200 -3.683 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.665 -5.777 -3.311 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.650 -6.703 -2.224 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.600 -7.878 -3.988 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.034 -6.673 -5.184 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.057 -8.430 -3.741 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.369 -8.820 -5.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.336 -7.754 -5.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.206 -6.495 -5.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.185 -6.600 -4.593 1.00 0.00 H new ATOM 74 N LEU A 5 2.290 -2.428 -1.999 1.00 0.00 N ATOM 75 CA LEU A 5 1.251 -1.413 -2.091 1.00 0.00 C ATOM 76 C LEU A 5 1.526 -0.446 -3.239 1.00 0.00 C ATOM 77 O LEU A 5 2.620 0.107 -3.353 1.00 0.00 O ATOM 78 CB LEU A 5 1.152 -0.658 -0.762 1.00 0.00 C ATOM 79 CG LEU A 5 0.546 0.747 -0.841 1.00 0.00 C ATOM 80 CD1 LEU A 5 -0.792 0.715 -1.568 1.00 0.00 C ATOM 81 CD2 LEU A 5 0.380 1.337 0.551 1.00 0.00 C ATOM 0 H LEU A 5 3.242 -2.062 -2.032 1.00 0.00 H new ATOM 0 HA LEU A 5 0.300 -1.905 -2.296 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.555 -1.253 -0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.151 -0.579 -0.334 1.00 0.00 H new ATOM 0 HG LEU A 5 1.229 1.382 -1.406 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.206 1.722 -1.613 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.647 0.336 -2.580 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.482 0.063 -1.032 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.052 2.335 0.474 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.280 0.700 1.140 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.353 1.399 1.038 1.00 0.00 H new ATOM 93 N ILE A 6 0.520 -0.242 -4.086 1.00 0.00 N ATOM 94 CA ILE A 6 0.646 0.663 -5.221 1.00 0.00 C ATOM 95 C ILE A 6 -0.048 1.991 -4.936 1.00 0.00 C ATOM 96 O ILE A 6 -1.276 2.071 -4.910 1.00 0.00 O ATOM 97 CB ILE A 6 0.061 0.046 -6.506 1.00 0.00 C ATOM 98 CG1 ILE A 6 0.660 -1.337 -6.749 1.00 0.00 C ATOM 99 CG2 ILE A 6 0.313 0.955 -7.700 1.00 0.00 C ATOM 100 CD1 ILE A 6 2.148 -1.302 -6.990 1.00 0.00 C ATOM 0 H ILE A 6 -0.392 -0.693 -4.006 1.00 0.00 H new ATOM 0 HA ILE A 6 1.711 0.837 -5.373 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.017 -0.060 -6.380 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.452 -1.973 -5.889 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.169 -1.793 -7.609 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.108 0.502 -8.598 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.159 1.922 -7.527 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.386 1.093 -7.832 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.514 -2.315 -7.156 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.360 -0.691 -7.868 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.647 -0.874 -6.121 1.00 0.00 H new ATOM 112 N LEU A 7 0.750 3.031 -4.716 1.00 0.00 N ATOM 113 CA LEU A 7 0.217 4.357 -4.426 1.00 0.00 C ATOM 114 C LEU A 7 0.147 5.208 -5.689 1.00 0.00 C ATOM 115 O LEU A 7 1.171 5.516 -6.299 1.00 0.00 O ATOM 116 CB LEU A 7 1.082 5.056 -3.375 1.00 0.00 C ATOM 117 CG LEU A 7 1.161 4.346 -2.023 1.00 0.00 C ATOM 118 CD1 LEU A 7 2.503 4.607 -1.359 1.00 0.00 C ATOM 119 CD2 LEU A 7 0.021 4.793 -1.121 1.00 0.00 C ATOM 0 H LEU A 7 1.769 2.981 -4.733 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.794 4.236 -4.037 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.092 5.163 -3.771 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.693 6.062 -3.217 1.00 0.00 H new ATOM 0 HG LEU A 7 1.067 3.273 -2.191 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.540 4.093 -0.398 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.304 4.237 -1.999 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.629 5.678 -1.203 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.092 4.278 -0.163 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.085 5.869 -0.960 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.932 4.552 -1.592 1.00 0.00 H new ATOM 131 N ASN A 8 -1.068 5.588 -6.073 1.00 0.00 N ATOM 132 CA ASN A 8 -1.270 6.407 -7.263 1.00 0.00 C ATOM 133 C ASN A 8 -1.792 7.789 -6.882 1.00 0.00 C ATOM 134 O ASN A 8 -2.977 7.960 -6.594 1.00 0.00 O ATOM 135 CB ASN A 8 -2.247 5.728 -8.225 1.00 0.00 C ATOM 136 CG ASN A 8 -2.127 6.275 -9.645 1.00 0.00 C ATOM 137 OD1 ASN A 8 -1.307 7.151 -9.896 1.00 0.00 O ATOM 138 ND2 ASN A 8 -2.934 5.767 -10.585 1.00 0.00 N ATOM 0 H ASN A 8 -1.926 5.342 -5.578 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.308 6.521 -7.762 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.060 4.654 -8.233 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.266 5.871 -7.867 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.877 6.108 -11.544 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.605 5.039 -10.342 1.00 0.00 H new ATOM 145 N LEU A 9 -0.898 8.767 -6.878 1.00 0.00 N ATOM 146 CA LEU A 9 -1.268 10.132 -6.530 1.00 0.00 C ATOM 147 C LEU A 9 -1.432 10.989 -7.781 1.00 0.00 C ATOM 148 O LEU A 9 -1.060 10.584 -8.883 1.00 0.00 O ATOM 149 CB LEU A 9 -0.211 10.755 -5.613 1.00 0.00 C ATOM 150 CG LEU A 9 -0.237 10.243 -4.167 1.00 0.00 C ATOM 151 CD1 LEU A 9 0.951 9.330 -3.897 1.00 0.00 C ATOM 152 CD2 LEU A 9 -0.250 11.410 -3.189 1.00 0.00 C ATOM 0 H LEU A 9 0.087 8.642 -7.111 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.222 10.096 -6.005 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.776 10.563 -6.035 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.349 11.836 -5.604 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.150 9.664 -4.025 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.913 8.978 -2.866 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.915 8.476 -4.573 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.877 9.881 -4.058 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.268 11.029 -2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.644 12.016 -3.334 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.135 12.022 -3.364 1.00 0.00 H new ATOM 164 N LYS A 10 -1.993 12.179 -7.602 1.00 0.00 N ATOM 165 CA LYS A 10 -2.211 13.104 -8.716 1.00 0.00 C ATOM 166 C LYS A 10 -0.911 13.405 -9.461 1.00 0.00 C ATOM 167 O LYS A 10 -0.937 13.831 -10.614 1.00 0.00 O ATOM 168 CB LYS A 10 -2.834 14.403 -8.206 1.00 0.00 C ATOM 169 CG LYS A 10 -2.079 15.026 -7.041 1.00 0.00 C ATOM 170 CD LYS A 10 -3.030 15.557 -5.980 1.00 0.00 C ATOM 171 CE LYS A 10 -3.143 17.076 -6.049 1.00 0.00 C ATOM 172 NZ LYS A 10 -2.264 17.741 -5.048 1.00 0.00 N ATOM 0 H LYS A 10 -2.307 12.529 -6.697 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.894 12.625 -9.417 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.878 15.121 -9.025 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.861 14.207 -7.899 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.416 14.284 -6.598 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.450 15.838 -7.406 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.015 15.110 -6.115 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.678 15.261 -4.992 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.876 17.415 -7.050 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.178 17.372 -5.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.368 18.773 -5.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.535 17.436 -4.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.274 17.479 -5.227 1.00 0.00 H new ATOM 186 N GLN A 11 0.224 13.188 -8.798 1.00 0.00 N ATOM 187 CA GLN A 11 1.521 13.448 -9.413 1.00 0.00 C ATOM 188 C GLN A 11 2.545 12.394 -8.992 1.00 0.00 C ATOM 189 O GLN A 11 2.909 12.298 -7.820 1.00 0.00 O ATOM 190 CB GLN A 11 2.017 14.840 -9.027 1.00 0.00 C ATOM 191 CG GLN A 11 2.623 15.613 -10.199 1.00 0.00 C ATOM 192 CD GLN A 11 4.066 16.015 -9.954 1.00 0.00 C ATOM 193 OE1 GLN A 11 4.341 17.044 -9.339 1.00 0.00 O ATOM 194 NE2 GLN A 11 4.995 15.190 -10.430 1.00 0.00 N ATOM 0 H GLN A 11 0.270 12.835 -7.842 1.00 0.00 H new ATOM 0 HA GLN A 11 1.401 13.398 -10.495 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.186 15.412 -8.614 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.763 14.746 -8.238 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.569 15.001 -11.099 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.028 16.507 -10.385 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.719 14.347 -10.934 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.983 15.400 -10.291 1.00 0.00 H new ATOM 203 N ALA A 12 3.009 11.613 -9.962 1.00 0.00 N ATOM 204 CA ALA A 12 3.998 10.568 -9.710 1.00 0.00 C ATOM 205 C ALA A 12 3.384 9.392 -8.959 1.00 0.00 C ATOM 206 O ALA A 12 2.393 9.546 -8.247 1.00 0.00 O ATOM 207 CB ALA A 12 5.182 11.130 -8.935 1.00 0.00 C ATOM 0 H ALA A 12 2.715 11.684 -10.936 1.00 0.00 H new ATOM 0 HA ALA A 12 4.350 10.204 -10.675 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.909 10.338 -8.756 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.649 11.928 -9.513 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.837 11.528 -7.981 1.00 0.00 H new ATOM 213 N LYS A 13 3.987 8.223 -9.128 1.00 0.00 N ATOM 214 CA LYS A 13 3.506 7.009 -8.468 1.00 0.00 C ATOM 215 C LYS A 13 4.634 6.340 -7.692 1.00 0.00 C ATOM 216 O LYS A 13 5.761 6.239 -8.175 1.00 0.00 O ATOM 217 CB LYS A 13 2.933 6.047 -9.507 1.00 0.00 C ATOM 218 CG LYS A 13 2.460 4.729 -8.916 1.00 0.00 C ATOM 219 CD LYS A 13 2.242 3.681 -9.996 1.00 0.00 C ATOM 220 CE LYS A 13 1.017 3.995 -10.840 1.00 0.00 C ATOM 221 NZ LYS A 13 0.151 2.798 -11.028 1.00 0.00 N ATOM 0 H LYS A 13 4.810 8.086 -9.715 1.00 0.00 H new ATOM 0 HA LYS A 13 2.720 7.280 -7.763 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.098 6.529 -10.015 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.693 5.846 -10.262 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.196 4.366 -8.198 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.531 4.887 -8.368 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.122 3.629 -10.636 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.125 2.701 -9.534 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.441 4.788 -10.363 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.333 4.371 -11.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.673 3.054 -11.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.692 2.049 -11.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.172 2.454 -10.101 1.00 0.00 H new ATOM 235 N GLU A 14 4.321 5.879 -6.486 1.00 0.00 N ATOM 236 CA GLU A 14 5.309 5.213 -5.641 1.00 0.00 C ATOM 237 C GLU A 14 4.815 3.836 -5.209 1.00 0.00 C ATOM 238 O GLU A 14 3.623 3.539 -5.294 1.00 0.00 O ATOM 239 CB GLU A 14 5.617 6.069 -4.411 1.00 0.00 C ATOM 240 CG GLU A 14 7.098 6.130 -4.072 1.00 0.00 C ATOM 241 CD GLU A 14 7.398 5.635 -2.671 1.00 0.00 C ATOM 242 OE1 GLU A 14 7.293 4.413 -2.437 1.00 0.00 O ATOM 243 OE2 GLU A 14 7.739 6.470 -1.805 1.00 0.00 O ATOM 0 H GLU A 14 3.392 5.953 -6.071 1.00 0.00 H new ATOM 0 HA GLU A 14 6.222 5.084 -6.222 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.249 7.081 -4.581 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.072 5.671 -3.555 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.656 5.531 -4.792 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.448 7.157 -4.173 1.00 0.00 H new ATOM 250 N GLU A 15 5.738 2.998 -4.749 1.00 0.00 N ATOM 251 CA GLU A 15 5.391 1.650 -4.308 1.00 0.00 C ATOM 252 C GLU A 15 5.968 1.356 -2.927 1.00 0.00 C ATOM 253 O GLU A 15 7.132 1.643 -2.654 1.00 0.00 O ATOM 254 CB GLU A 15 5.904 0.612 -5.309 1.00 0.00 C ATOM 255 CG GLU A 15 5.266 0.725 -6.683 1.00 0.00 C ATOM 256 CD GLU A 15 5.793 -0.308 -7.658 1.00 0.00 C ATOM 257 OE1 GLU A 15 5.494 -1.508 -7.471 1.00 0.00 O ATOM 258 OE2 GLU A 15 6.505 0.079 -8.608 1.00 0.00 O ATOM 0 H GLU A 15 6.729 3.226 -4.672 1.00 0.00 H new ATOM 0 HA GLU A 15 4.304 1.590 -4.250 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.984 0.719 -5.409 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.718 -0.386 -4.912 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.186 0.612 -6.588 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.448 1.723 -7.083 1.00 0.00 H new ATOM 265 N ALA A 16 5.145 0.767 -2.067 1.00 0.00 N ATOM 266 CA ALA A 16 5.568 0.415 -0.719 1.00 0.00 C ATOM 267 C ALA A 16 5.494 -1.092 -0.520 1.00 0.00 C ATOM 268 O ALA A 16 4.495 -1.723 -0.864 1.00 0.00 O ATOM 269 CB ALA A 16 4.712 1.132 0.312 1.00 0.00 C ATOM 0 H ALA A 16 4.178 0.523 -2.281 1.00 0.00 H new ATOM 0 HA ALA A 16 6.602 0.732 -0.585 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.042 0.857 1.314 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.810 2.210 0.180 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.669 0.844 0.182 1.00 0.00 H new ATOM 275 N ILE A 17 6.558 -1.671 0.024 1.00 0.00 N ATOM 276 CA ILE A 17 6.601 -3.110 0.249 1.00 0.00 C ATOM 277 C ILE A 17 7.291 -3.455 1.563 1.00 0.00 C ATOM 278 O ILE A 17 8.075 -2.669 2.093 1.00 0.00 O ATOM 279 CB ILE A 17 7.315 -3.835 -0.912 1.00 0.00 C ATOM 280 CG1 ILE A 17 8.808 -3.491 -0.932 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.668 -3.467 -2.243 1.00 0.00 C ATOM 282 CD1 ILE A 17 9.091 -2.034 -1.223 1.00 0.00 C ATOM 0 H ILE A 17 7.397 -1.170 0.316 1.00 0.00 H new ATOM 0 HA ILE A 17 5.567 -3.450 0.300 1.00 0.00 H new ATOM 0 HB ILE A 17 7.214 -4.909 -0.758 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.245 -3.752 0.032 1.00 0.00 H new ATOM 0 HG13 ILE A 17 9.304 -4.106 -1.683 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.181 -3.985 -3.053 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.619 -3.762 -2.231 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.741 -2.390 -2.398 1.00 0.00 H new ATOM 0 HD11 ILE A 17 10.168 -1.865 -1.221 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.684 -1.772 -2.200 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.625 -1.413 -0.458 1.00 0.00 H new ATOM 294 N LYS A 18 6.978 -4.635 2.085 1.00 0.00 N ATOM 295 CA LYS A 18 7.551 -5.093 3.342 1.00 0.00 C ATOM 296 C LYS A 18 7.242 -6.572 3.567 1.00 0.00 C ATOM 297 O LYS A 18 6.169 -7.052 3.205 1.00 0.00 O ATOM 298 CB LYS A 18 7.001 -4.246 4.495 1.00 0.00 C ATOM 299 CG LYS A 18 7.187 -4.868 5.871 1.00 0.00 C ATOM 300 CD LYS A 18 7.651 -3.840 6.892 1.00 0.00 C ATOM 301 CE LYS A 18 9.161 -3.681 6.874 1.00 0.00 C ATOM 302 NZ LYS A 18 9.587 -2.352 7.396 1.00 0.00 N ATOM 0 H LYS A 18 6.328 -5.293 1.655 1.00 0.00 H new ATOM 0 HA LYS A 18 8.634 -4.979 3.301 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.490 -3.272 4.480 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.938 -4.072 4.328 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.247 -5.311 6.201 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.916 -5.676 5.810 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.180 -2.879 6.683 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.328 -4.143 7.888 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.616 -4.469 7.474 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.527 -3.805 5.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.499 -2.089 6.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.872 -1.637 7.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.687 -2.401 8.430 1.00 0.00 H new ATOM 316 N GLU A 19 8.189 -7.288 4.165 1.00 0.00 N ATOM 317 CA GLU A 19 8.015 -8.710 4.436 1.00 0.00 C ATOM 318 C GLU A 19 7.558 -8.940 5.873 1.00 0.00 C ATOM 319 O GLU A 19 8.271 -8.610 6.822 1.00 0.00 O ATOM 320 CB GLU A 19 9.319 -9.463 4.175 1.00 0.00 C ATOM 321 CG GLU A 19 10.444 -9.066 5.112 1.00 0.00 C ATOM 322 CD GLU A 19 11.811 -9.227 4.478 1.00 0.00 C ATOM 323 OE1 GLU A 19 12.257 -10.381 4.311 1.00 0.00 O ATOM 324 OE2 GLU A 19 12.438 -8.198 4.147 1.00 0.00 O ATOM 0 H GLU A 19 9.084 -6.907 4.471 1.00 0.00 H new ATOM 0 HA GLU A 19 7.244 -9.090 3.766 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.137 -10.533 4.271 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.633 -9.284 3.147 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.309 -8.029 5.418 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.392 -9.674 6.015 1.00 0.00 H new ATOM 331 N ALA A 20 6.367 -9.508 6.026 1.00 0.00 N ATOM 332 CA ALA A 20 5.815 -9.784 7.349 1.00 0.00 C ATOM 333 C ALA A 20 5.111 -11.136 7.379 1.00 0.00 C ATOM 334 O ALA A 20 4.545 -11.574 6.377 1.00 0.00 O ATOM 335 CB ALA A 20 4.855 -8.677 7.759 1.00 0.00 C ATOM 0 H ALA A 20 5.765 -9.787 5.251 1.00 0.00 H new ATOM 0 HA ALA A 20 6.640 -9.818 8.061 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.450 -8.894 8.747 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.387 -7.726 7.786 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.040 -8.617 7.038 1.00 0.00 H new ATOM 341 N VAL A 21 5.153 -11.795 8.533 1.00 0.00 N ATOM 342 CA VAL A 21 4.522 -13.103 8.688 1.00 0.00 C ATOM 343 C VAL A 21 3.020 -13.037 8.415 1.00 0.00 C ATOM 344 O VAL A 21 2.439 -13.978 7.874 1.00 0.00 O ATOM 345 CB VAL A 21 4.747 -13.683 10.101 1.00 0.00 C ATOM 346 CG1 VAL A 21 4.384 -15.158 10.134 1.00 0.00 C ATOM 347 CG2 VAL A 21 6.187 -13.471 10.545 1.00 0.00 C ATOM 0 H VAL A 21 5.616 -11.447 9.373 1.00 0.00 H new ATOM 0 HA VAL A 21 4.993 -13.758 7.955 1.00 0.00 H new ATOM 0 HB VAL A 21 4.096 -13.155 10.798 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.549 -15.551 11.137 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.335 -15.281 9.864 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.007 -15.702 9.425 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.325 -13.887 11.543 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.860 -13.970 9.848 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.409 -12.404 10.563 1.00 0.00 H new ATOM 357 N ASP A 22 2.391 -11.926 8.790 1.00 0.00 N ATOM 358 CA ASP A 22 0.957 -11.751 8.581 1.00 0.00 C ATOM 359 C ASP A 22 0.682 -10.518 7.723 1.00 0.00 C ATOM 360 O ASP A 22 1.597 -9.954 7.121 1.00 0.00 O ATOM 361 CB ASP A 22 0.236 -11.633 9.925 1.00 0.00 C ATOM 362 CG ASP A 22 0.636 -10.386 10.692 1.00 0.00 C ATOM 363 OD1 ASP A 22 0.407 -9.273 10.174 1.00 0.00 O ATOM 364 OD2 ASP A 22 1.176 -10.523 11.809 1.00 0.00 O ATOM 0 H ASP A 22 2.851 -11.135 9.240 1.00 0.00 H new ATOM 0 HA ASP A 22 0.578 -12.627 8.054 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.841 -11.622 9.756 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.455 -12.513 10.529 1.00 0.00 H new ATOM 369 N ALA A 23 -0.581 -10.101 7.669 1.00 0.00 N ATOM 370 CA ALA A 23 -0.964 -8.934 6.882 1.00 0.00 C ATOM 371 C ALA A 23 -1.340 -7.761 7.778 1.00 0.00 C ATOM 372 O ALA A 23 -1.140 -6.603 7.412 1.00 0.00 O ATOM 373 CB ALA A 23 -2.117 -9.277 5.953 1.00 0.00 C ATOM 0 H ALA A 23 -1.353 -10.553 8.159 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.103 -8.638 6.283 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.391 -8.396 5.373 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.814 -10.077 5.277 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.974 -9.604 6.542 1.00 0.00 H new ATOM 379 N GLY A 24 -1.880 -8.066 8.956 1.00 0.00 N ATOM 380 CA GLY A 24 -2.269 -7.020 9.887 1.00 0.00 C ATOM 381 C GLY A 24 -1.178 -5.985 10.072 1.00 0.00 C ATOM 382 O GLY A 24 -1.452 -4.785 10.146 1.00 0.00 O ATOM 0 H GLY A 24 -2.055 -9.017 9.282 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.174 -6.531 9.525 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.512 -7.466 10.851 1.00 0.00 H new ATOM 386 N THR A 25 0.063 -6.452 10.131 1.00 0.00 N ATOM 387 CA THR A 25 1.208 -5.567 10.294 1.00 0.00 C ATOM 388 C THR A 25 1.532 -4.871 8.976 1.00 0.00 C ATOM 389 O THR A 25 2.079 -3.769 8.963 1.00 0.00 O ATOM 390 CB THR A 25 2.424 -6.354 10.784 1.00 0.00 C ATOM 391 OG1 THR A 25 2.022 -7.435 11.607 1.00 0.00 O ATOM 392 CG2 THR A 25 3.401 -5.513 11.575 1.00 0.00 C ATOM 0 H THR A 25 0.302 -7.442 10.068 1.00 0.00 H new ATOM 0 HA THR A 25 0.957 -4.811 11.038 1.00 0.00 H new ATOM 0 HB THR A 25 2.923 -6.708 9.882 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.749 -8.190 11.045 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.240 -6.132 11.893 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.767 -4.698 10.951 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.901 -5.102 12.452 1.00 0.00 H new ATOM 400 N ALA A 26 1.185 -5.520 7.867 1.00 0.00 N ATOM 401 CA ALA A 26 1.433 -4.958 6.546 1.00 0.00 C ATOM 402 C ALA A 26 0.398 -3.889 6.214 1.00 0.00 C ATOM 403 O ALA A 26 0.716 -2.877 5.592 1.00 0.00 O ATOM 404 CB ALA A 26 1.423 -6.054 5.492 1.00 0.00 C ATOM 0 H ALA A 26 0.732 -6.434 7.859 1.00 0.00 H new ATOM 0 HA ALA A 26 2.418 -4.491 6.551 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.610 -5.617 4.511 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.201 -6.784 5.718 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.451 -6.548 5.490 1.00 0.00 H new ATOM 410 N GLU A 27 -0.839 -4.121 6.642 1.00 0.00 N ATOM 411 CA GLU A 27 -1.922 -3.176 6.398 1.00 0.00 C ATOM 412 C GLU A 27 -1.695 -1.888 7.182 1.00 0.00 C ATOM 413 O GLU A 27 -1.578 -0.809 6.602 1.00 0.00 O ATOM 414 CB GLU A 27 -3.266 -3.795 6.785 1.00 0.00 C ATOM 415 CG GLU A 27 -4.459 -2.917 6.448 1.00 0.00 C ATOM 416 CD GLU A 27 -5.772 -3.672 6.503 1.00 0.00 C ATOM 417 OE1 GLU A 27 -6.125 -4.171 7.592 1.00 0.00 O ATOM 418 OE2 GLU A 27 -6.448 -3.763 5.456 1.00 0.00 O ATOM 0 H GLU A 27 -1.116 -4.955 7.159 1.00 0.00 H new ATOM 0 HA GLU A 27 -1.937 -2.939 5.334 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.375 -4.753 6.277 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.267 -4.000 7.855 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.497 -2.079 7.144 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.327 -2.498 5.451 1.00 0.00 H new ATOM 425 N LYS A 28 -1.630 -2.010 8.505 1.00 0.00 N ATOM 426 CA LYS A 28 -1.412 -0.853 9.369 1.00 0.00 C ATOM 427 C LYS A 28 -0.126 -0.124 8.992 1.00 0.00 C ATOM 428 O LYS A 28 -0.092 1.105 8.945 1.00 0.00 O ATOM 429 CB LYS A 28 -1.360 -1.286 10.835 1.00 0.00 C ATOM 430 CG LYS A 28 -2.720 -1.300 11.514 1.00 0.00 C ATOM 431 CD LYS A 28 -2.614 -0.923 12.982 1.00 0.00 C ATOM 432 CE LYS A 28 -3.972 -0.953 13.667 1.00 0.00 C ATOM 433 NZ LYS A 28 -3.933 -1.714 14.947 1.00 0.00 N ATOM 0 H LYS A 28 -1.725 -2.896 9.001 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.248 -0.167 9.231 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.923 -2.283 10.895 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.698 -0.614 11.380 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.388 -0.605 11.006 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.163 -2.292 11.423 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.936 -1.611 13.487 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.182 0.074 13.072 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.303 0.067 13.861 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.706 -1.404 12.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.878 -1.710 15.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.642 -2.695 14.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.252 -1.269 15.595 1.00 0.00 H new ATOM 447 N TYR A 29 0.931 -0.885 8.716 1.00 0.00 N ATOM 448 CA TYR A 29 2.211 -0.296 8.334 1.00 0.00 C ATOM 449 C TYR A 29 2.072 0.422 6.996 1.00 0.00 C ATOM 450 O TYR A 29 2.573 1.534 6.820 1.00 0.00 O ATOM 451 CB TYR A 29 3.306 -1.370 8.259 1.00 0.00 C ATOM 452 CG TYR A 29 4.617 -0.867 7.694 1.00 0.00 C ATOM 453 CD1 TYR A 29 4.825 -0.789 6.322 1.00 0.00 C ATOM 454 CD2 TYR A 29 5.649 -0.469 8.536 1.00 0.00 C ATOM 455 CE1 TYR A 29 6.023 -0.331 5.806 1.00 0.00 C ATOM 456 CE2 TYR A 29 6.849 -0.010 8.028 1.00 0.00 C ATOM 457 CZ TYR A 29 7.031 0.057 6.663 1.00 0.00 C ATOM 458 OH TYR A 29 8.223 0.514 6.154 1.00 0.00 O ATOM 0 H TYR A 29 0.926 -1.904 8.750 1.00 0.00 H new ATOM 0 HA TYR A 29 2.503 0.428 9.095 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.481 -1.768 9.259 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.950 -2.197 7.645 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.037 -1.091 5.648 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.510 -0.519 9.606 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.169 -0.277 4.737 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.640 0.295 8.697 1.00 0.00 H new ATOM 0 HH TYR A 29 8.825 0.747 6.891 1.00 0.00 H new ATOM 468 N PHE A 30 1.365 -0.211 6.062 1.00 0.00 N ATOM 469 CA PHE A 30 1.136 0.383 4.751 1.00 0.00 C ATOM 470 C PHE A 30 0.280 1.630 4.909 1.00 0.00 C ATOM 471 O PHE A 30 0.534 2.661 4.287 1.00 0.00 O ATOM 472 CB PHE A 30 0.445 -0.618 3.814 1.00 0.00 C ATOM 473 CG PHE A 30 1.385 -1.506 3.035 1.00 0.00 C ATOM 474 CD1 PHE A 30 2.759 -1.463 3.235 1.00 0.00 C ATOM 475 CD2 PHE A 30 0.880 -2.392 2.095 1.00 0.00 C ATOM 476 CE1 PHE A 30 3.605 -2.285 2.514 1.00 0.00 C ATOM 477 CE2 PHE A 30 1.725 -3.215 1.372 1.00 0.00 C ATOM 478 CZ PHE A 30 3.088 -3.161 1.583 1.00 0.00 C ATOM 0 H PHE A 30 0.943 -1.131 6.190 1.00 0.00 H new ATOM 0 HA PHE A 30 2.096 0.652 4.310 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.221 -1.247 4.404 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.178 -0.066 3.110 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.171 -0.779 3.962 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.186 -2.440 1.925 1.00 0.00 H new ATOM 0 HE1 PHE A 30 4.671 -2.241 2.680 1.00 0.00 H new ATOM 0 HE2 PHE A 30 1.318 -3.900 0.643 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.748 -3.804 1.020 1.00 0.00 H new ATOM 488 N LYS A 31 -0.733 1.524 5.761 1.00 0.00 N ATOM 489 CA LYS A 31 -1.632 2.639 6.029 1.00 0.00 C ATOM 490 C LYS A 31 -0.857 3.844 6.564 1.00 0.00 C ATOM 491 O LYS A 31 -1.145 4.986 6.206 1.00 0.00 O ATOM 492 CB LYS A 31 -2.705 2.213 7.036 1.00 0.00 C ATOM 493 CG LYS A 31 -4.096 2.730 6.704 1.00 0.00 C ATOM 494 CD LYS A 31 -4.182 4.242 6.843 1.00 0.00 C ATOM 495 CE LYS A 31 -4.788 4.886 5.605 1.00 0.00 C ATOM 496 NZ LYS A 31 -5.879 5.837 5.953 1.00 0.00 N ATOM 0 H LYS A 31 -0.952 0.674 6.280 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.112 2.929 5.095 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.734 1.124 7.084 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.422 2.568 8.027 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -4.358 2.443 5.686 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.826 2.262 7.365 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.784 4.494 7.716 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.186 4.649 7.015 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.010 5.412 5.052 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.179 4.110 4.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.797 5.420 5.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.857 6.032 6.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.746 6.725 5.428 1.00 0.00 H new ATOM 510 N LEU A 32 0.126 3.583 7.425 1.00 0.00 N ATOM 511 CA LEU A 32 0.938 4.643 8.011 1.00 0.00 C ATOM 512 C LEU A 32 1.752 5.374 6.945 1.00 0.00 C ATOM 513 O LEU A 32 1.905 6.594 7.000 1.00 0.00 O ATOM 514 CB LEU A 32 1.868 4.061 9.080 1.00 0.00 C ATOM 515 CG LEU A 32 1.187 3.576 10.372 1.00 0.00 C ATOM 516 CD1 LEU A 32 1.766 4.301 11.572 1.00 0.00 C ATOM 517 CD2 LEU A 32 -0.324 3.767 10.321 1.00 0.00 C ATOM 0 H LEU A 32 0.378 2.643 7.731 1.00 0.00 H new ATOM 0 HA LEU A 32 0.267 5.366 8.474 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.413 3.224 8.643 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.606 4.819 9.344 1.00 0.00 H new ATOM 0 HG LEU A 32 1.382 2.508 10.467 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.277 3.950 12.480 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.836 4.102 11.636 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.602 5.373 11.463 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.767 3.412 11.252 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.553 4.825 10.190 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.734 3.201 9.485 1.00 0.00 H new ATOM 529 N ILE A 33 2.271 4.625 5.974 1.00 0.00 N ATOM 530 CA ILE A 33 3.065 5.219 4.905 1.00 0.00 C ATOM 531 C ILE A 33 2.168 5.845 3.844 1.00 0.00 C ATOM 532 O ILE A 33 2.516 6.861 3.243 1.00 0.00 O ATOM 533 CB ILE A 33 3.991 4.176 4.243 1.00 0.00 C ATOM 534 CG1 ILE A 33 4.897 4.849 3.207 1.00 0.00 C ATOM 535 CG2 ILE A 33 3.176 3.066 3.601 1.00 0.00 C ATOM 536 CD1 ILE A 33 6.012 5.667 3.820 1.00 0.00 C ATOM 0 H ILE A 33 2.156 3.614 5.907 1.00 0.00 H new ATOM 0 HA ILE A 33 3.681 5.996 5.358 1.00 0.00 H new ATOM 0 HB ILE A 33 4.619 3.733 5.016 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.330 4.083 2.563 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.291 5.494 2.571 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.847 2.342 3.140 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.574 2.570 4.362 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.521 3.489 2.839 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.613 6.114 3.028 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.586 6.455 4.441 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.642 5.022 4.433 1.00 0.00 H new ATOM 548 N ALA A 34 1.006 5.237 3.625 1.00 0.00 N ATOM 549 CA ALA A 34 0.056 5.739 2.644 1.00 0.00 C ATOM 550 C ALA A 34 -0.547 7.060 3.107 1.00 0.00 C ATOM 551 O ALA A 34 -0.369 8.095 2.464 1.00 0.00 O ATOM 552 CB ALA A 34 -1.040 4.714 2.394 1.00 0.00 C ATOM 0 H ALA A 34 0.702 4.396 4.115 1.00 0.00 H new ATOM 0 HA ALA A 34 0.588 5.914 1.709 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -1.743 5.105 1.658 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -0.597 3.792 2.019 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.567 4.510 3.326 1.00 0.00 H new ATOM 558 N ASN A 35 -1.258 7.018 4.229 1.00 0.00 N ATOM 559 CA ASN A 35 -1.887 8.211 4.785 1.00 0.00 C ATOM 560 C ASN A 35 -0.861 9.320 5.013 1.00 0.00 C ATOM 561 O ASN A 35 -1.166 10.501 4.853 1.00 0.00 O ATOM 562 CB ASN A 35 -2.593 7.873 6.101 1.00 0.00 C ATOM 563 CG ASN A 35 -4.019 8.401 6.153 1.00 0.00 C ATOM 564 OD1 ASN A 35 -4.756 8.259 5.054 1.00 0.00 O flip ATOM 565 ND2 ASN A 35 -4.453 8.933 7.175 1.00 0.00 N flip ATOM 0 H ASN A 35 -1.413 6.169 4.772 1.00 0.00 H new ATOM 0 HA ASN A 35 -2.623 8.570 4.065 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.605 6.791 6.235 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.024 8.291 6.932 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -3.855 9.022 7.997 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.410 9.284 7.200 1.00 0.00 H new ATOM 572 N ALA A 36 0.355 8.934 5.393 1.00 0.00 N ATOM 573 CA ALA A 36 1.418 9.899 5.646 1.00 0.00 C ATOM 574 C ALA A 36 1.913 10.537 4.351 1.00 0.00 C ATOM 575 O ALA A 36 2.466 11.638 4.364 1.00 0.00 O ATOM 576 CB ALA A 36 2.570 9.232 6.380 1.00 0.00 C ATOM 0 H ALA A 36 0.627 7.961 5.532 1.00 0.00 H new ATOM 0 HA ALA A 36 1.008 10.692 6.272 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.357 9.963 6.563 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.215 8.836 7.331 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.965 8.418 5.773 1.00 0.00 H new ATOM 582 N LYS A 37 1.721 9.842 3.233 1.00 0.00 N ATOM 583 CA LYS A 37 2.158 10.348 1.935 1.00 0.00 C ATOM 584 C LYS A 37 0.969 10.708 1.042 1.00 0.00 C ATOM 585 O LYS A 37 1.151 11.174 -0.078 1.00 0.00 O ATOM 586 CB LYS A 37 3.037 9.311 1.233 1.00 0.00 C ATOM 587 CG LYS A 37 4.261 8.905 2.040 1.00 0.00 C ATOM 588 CD LYS A 37 5.552 9.266 1.321 1.00 0.00 C ATOM 589 CE LYS A 37 5.699 10.771 1.164 1.00 0.00 C ATOM 590 NZ LYS A 37 5.612 11.477 2.473 1.00 0.00 N ATOM 0 H LYS A 37 1.267 8.929 3.200 1.00 0.00 H new ATOM 0 HA LYS A 37 2.735 11.256 2.112 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.440 8.424 1.022 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.362 9.712 0.273 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.236 9.397 3.012 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.235 7.831 2.225 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.402 8.872 1.878 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.567 8.793 0.339 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.656 10.995 0.694 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.921 11.144 0.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.356 12.202 2.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.680 11.930 2.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.739 10.793 3.246 1.00 0.00 H new ATOM 604 N THR A 38 -0.245 10.484 1.539 1.00 0.00 N ATOM 605 CA THR A 38 -1.449 10.789 0.774 1.00 0.00 C ATOM 606 C THR A 38 -2.676 10.825 1.681 1.00 0.00 C ATOM 607 O THR A 38 -2.618 10.411 2.838 1.00 0.00 O ATOM 608 CB THR A 38 -1.649 9.754 -0.335 1.00 0.00 C ATOM 609 OG1 THR A 38 -0.411 9.411 -0.931 1.00 0.00 O ATOM 610 CG2 THR A 38 -2.572 10.227 -1.437 1.00 0.00 C ATOM 0 H THR A 38 -0.420 10.094 2.465 1.00 0.00 H new ATOM 0 HA THR A 38 -1.324 11.774 0.324 1.00 0.00 H new ATOM 0 HB THR A 38 -2.104 8.893 0.154 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.479 8.521 -1.337 1.00 0.00 H new ATOM 0 HG21 THR A 38 -2.670 9.445 -2.190 1.00 0.00 H new ATOM 0 HG22 THR A 38 -3.553 10.452 -1.018 1.00 0.00 H new ATOM 0 HG23 THR A 38 -2.159 11.125 -1.897 1.00 0.00 H new ATOM 618 N VAL A 39 -3.788 11.321 1.146 1.00 0.00 N ATOM 619 CA VAL A 39 -5.030 11.409 1.907 1.00 0.00 C ATOM 620 C VAL A 39 -6.244 11.252 0.996 1.00 0.00 C ATOM 621 O VAL A 39 -7.264 11.915 1.182 1.00 0.00 O ATOM 622 CB VAL A 39 -5.139 12.742 2.662 1.00 0.00 C ATOM 623 CG1 VAL A 39 -6.303 12.724 3.637 1.00 0.00 C ATOM 624 CG2 VAL A 39 -3.835 13.063 3.380 1.00 0.00 C ATOM 0 H VAL A 39 -3.854 11.668 0.189 1.00 0.00 H new ATOM 0 HA VAL A 39 -5.012 10.595 2.631 1.00 0.00 H new ATOM 0 HB VAL A 39 -5.328 13.528 1.931 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.356 13.680 4.158 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.232 12.555 3.092 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.158 11.924 4.362 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.934 14.011 3.908 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.609 12.272 4.095 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.027 13.136 2.652 1.00 0.00 H new ATOM 634 N GLU A 40 -6.125 10.368 0.010 1.00 0.00 N ATOM 635 CA GLU A 40 -7.212 10.125 -0.932 1.00 0.00 C ATOM 636 C GLU A 40 -6.842 9.018 -1.915 1.00 0.00 C ATOM 637 O GLU A 40 -5.775 9.048 -2.525 1.00 0.00 O ATOM 638 CB GLU A 40 -7.549 11.402 -1.694 1.00 0.00 C ATOM 639 CG GLU A 40 -9.020 11.525 -2.058 1.00 0.00 C ATOM 640 CD GLU A 40 -9.535 12.949 -1.929 1.00 0.00 C ATOM 641 OE1 GLU A 40 -9.356 13.548 -0.847 1.00 0.00 O ATOM 642 OE2 GLU A 40 -10.117 13.461 -2.908 1.00 0.00 O ATOM 0 H GLU A 40 -5.288 9.809 -0.157 1.00 0.00 H new ATOM 0 HA GLU A 40 -8.086 9.807 -0.364 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.260 12.262 -1.090 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.954 11.438 -2.606 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -9.168 11.180 -3.081 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.606 10.870 -1.413 1.00 0.00 H new ATOM 649 N GLY A 41 -7.733 8.041 -2.064 1.00 0.00 N ATOM 650 CA GLY A 41 -7.476 6.941 -2.976 1.00 0.00 C ATOM 651 C GLY A 41 -8.477 5.814 -2.820 1.00 0.00 C ATOM 652 O GLY A 41 -9.247 5.787 -1.861 1.00 0.00 O ATOM 0 H GLY A 41 -8.625 7.992 -1.571 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.505 7.309 -4.002 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.471 6.557 -2.803 1.00 0.00 H new ATOM 656 N VAL A 42 -8.458 4.871 -3.758 1.00 0.00 N ATOM 657 CA VAL A 42 -9.362 3.731 -3.709 1.00 0.00 C ATOM 658 C VAL A 42 -8.614 2.485 -3.260 1.00 0.00 C ATOM 659 O VAL A 42 -7.769 1.955 -3.981 1.00 0.00 O ATOM 660 CB VAL A 42 -10.048 3.463 -5.066 1.00 0.00 C ATOM 661 CG1 VAL A 42 -11.092 4.531 -5.352 1.00 0.00 C ATOM 662 CG2 VAL A 42 -9.030 3.392 -6.195 1.00 0.00 C ATOM 0 H VAL A 42 -7.827 4.876 -4.559 1.00 0.00 H new ATOM 0 HA VAL A 42 -10.142 3.976 -2.988 1.00 0.00 H new ATOM 0 HB VAL A 42 -10.546 2.495 -5.006 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.567 4.328 -6.312 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -11.846 4.522 -4.565 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.612 5.509 -5.384 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -9.544 3.202 -7.137 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -8.492 4.338 -6.259 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -8.324 2.585 -5.998 1.00 0.00 H new ATOM 672 N TRP A 43 -8.929 2.049 -2.051 1.00 0.00 N ATOM 673 CA TRP A 43 -8.310 0.893 -1.451 1.00 0.00 C ATOM 674 C TRP A 43 -8.732 -0.393 -2.156 1.00 0.00 C ATOM 675 O TRP A 43 -9.922 -0.661 -2.321 1.00 0.00 O ATOM 676 CB TRP A 43 -8.724 0.852 0.016 1.00 0.00 C ATOM 677 CG TRP A 43 -7.774 1.579 0.934 1.00 0.00 C ATOM 678 CD1 TRP A 43 -7.806 2.911 1.266 1.00 0.00 C ATOM 679 CD2 TRP A 43 -6.650 1.022 1.636 1.00 0.00 C ATOM 680 NE1 TRP A 43 -6.782 3.206 2.130 1.00 0.00 N ATOM 681 CE2 TRP A 43 -6.060 2.069 2.372 1.00 0.00 C ATOM 682 CE3 TRP A 43 -6.085 -0.260 1.717 1.00 0.00 C ATOM 683 CZ2 TRP A 43 -4.941 1.884 3.176 1.00 0.00 C ATOM 684 CZ3 TRP A 43 -4.953 -0.442 2.530 1.00 0.00 C ATOM 685 CH2 TRP A 43 -4.404 0.630 3.242 1.00 0.00 C ATOM 0 H TRP A 43 -9.629 2.496 -1.459 1.00 0.00 H new ATOM 0 HA TRP A 43 -7.227 0.968 -1.544 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -9.718 1.288 0.116 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -8.799 -0.188 0.334 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -8.531 3.623 0.900 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -6.590 4.125 2.528 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -6.510 -1.087 1.168 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -4.511 2.705 3.730 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.502 -1.420 2.606 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -3.534 0.462 3.859 1.00 0.00 H new ATOM 696 N THR A 44 -7.748 -1.185 -2.559 1.00 0.00 N ATOM 697 CA THR A 44 -8.008 -2.449 -3.238 1.00 0.00 C ATOM 698 C THR A 44 -6.880 -3.435 -2.965 1.00 0.00 C ATOM 699 O THR A 44 -5.774 -3.034 -2.612 1.00 0.00 O ATOM 700 CB THR A 44 -8.157 -2.225 -4.745 1.00 0.00 C ATOM 701 OG1 THR A 44 -6.961 -1.704 -5.295 1.00 0.00 O ATOM 702 CG2 THR A 44 -9.280 -1.275 -5.099 1.00 0.00 C ATOM 0 H THR A 44 -6.759 -0.974 -2.427 1.00 0.00 H new ATOM 0 HA THR A 44 -8.940 -2.864 -2.853 1.00 0.00 H new ATOM 0 HB THR A 44 -8.388 -3.205 -5.163 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.076 -1.569 -6.259 1.00 0.00 H new ATOM 0 HG21 THR A 44 -9.331 -1.160 -6.182 1.00 0.00 H new ATOM 0 HG22 THR A 44 -10.225 -1.675 -4.731 1.00 0.00 H new ATOM 0 HG23 THR A 44 -9.094 -0.304 -4.639 1.00 0.00 H new ATOM 710 N TYR A 45 -7.158 -4.723 -3.131 1.00 0.00 N ATOM 711 CA TYR A 45 -6.145 -5.748 -2.899 1.00 0.00 C ATOM 712 C TYR A 45 -6.279 -6.891 -3.899 1.00 0.00 C ATOM 713 O TYR A 45 -7.382 -7.238 -4.322 1.00 0.00 O ATOM 714 CB TYR A 45 -6.216 -6.266 -1.449 1.00 0.00 C ATOM 715 CG TYR A 45 -5.796 -7.713 -1.270 1.00 0.00 C ATOM 716 CD1 TYR A 45 -6.655 -8.752 -1.606 1.00 0.00 C ATOM 717 CD2 TYR A 45 -4.545 -8.031 -0.759 1.00 0.00 C ATOM 718 CE1 TYR A 45 -6.275 -10.071 -1.438 1.00 0.00 C ATOM 719 CE2 TYR A 45 -4.158 -9.347 -0.591 1.00 0.00 C ATOM 720 CZ TYR A 45 -5.026 -10.363 -0.930 1.00 0.00 C ATOM 721 OH TYR A 45 -4.644 -11.675 -0.759 1.00 0.00 O ATOM 0 H TYR A 45 -8.067 -5.081 -3.423 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.165 -5.294 -3.048 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -5.583 -5.638 -0.822 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -7.237 -6.151 -1.086 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -7.633 -8.526 -2.004 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -3.864 -7.238 -0.489 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -6.953 -10.869 -1.703 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -3.180 -9.578 -0.196 1.00 0.00 H new ATOM 0 HH TYR A 45 -5.422 -12.260 -0.874 1.00 0.00 H new ATOM 731 N LYS A 46 -5.143 -7.474 -4.268 1.00 0.00 N ATOM 732 CA LYS A 46 -5.120 -8.580 -5.216 1.00 0.00 C ATOM 733 C LYS A 46 -4.672 -9.867 -4.535 1.00 0.00 C ATOM 734 O LYS A 46 -3.671 -9.884 -3.810 1.00 0.00 O ATOM 735 CB LYS A 46 -4.193 -8.261 -6.392 1.00 0.00 C ATOM 736 CG LYS A 46 -4.455 -9.115 -7.612 1.00 0.00 C ATOM 737 CD LYS A 46 -5.465 -8.464 -8.548 1.00 0.00 C ATOM 738 CE LYS A 46 -4.936 -7.155 -9.112 1.00 0.00 C ATOM 739 NZ LYS A 46 -4.664 -7.258 -10.579 1.00 0.00 N ATOM 0 H LYS A 46 -4.224 -7.197 -3.923 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.133 -8.721 -5.594 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.308 -7.211 -6.661 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.159 -8.398 -6.077 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -3.520 -9.284 -8.146 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.825 -10.092 -7.300 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.698 -9.146 -9.366 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.396 -8.281 -8.011 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.660 -6.361 -8.930 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.020 -6.877 -8.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.305 -6.347 -10.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.955 -7.999 -10.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.543 -7.499 -11.079 1.00 0.00 H new ATOM 753 N ASP A 47 -5.424 -10.939 -4.776 1.00 0.00 N ATOM 754 CA ASP A 47 -5.121 -12.242 -4.194 1.00 0.00 C ATOM 755 C ASP A 47 -4.188 -13.038 -5.099 1.00 0.00 C ATOM 756 O ASP A 47 -4.547 -13.397 -6.219 1.00 0.00 O ATOM 757 CB ASP A 47 -6.410 -13.029 -3.953 1.00 0.00 C ATOM 758 CG ASP A 47 -6.307 -13.958 -2.759 1.00 0.00 C ATOM 759 OD1 ASP A 47 -5.543 -14.942 -2.836 1.00 0.00 O ATOM 760 OD2 ASP A 47 -6.989 -13.698 -1.744 1.00 0.00 O ATOM 0 H ASP A 47 -6.251 -10.929 -5.373 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.620 -12.078 -3.240 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.234 -12.332 -3.798 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.649 -13.611 -4.843 1.00 0.00 H new ATOM 765 N GLU A 48 -2.988 -13.305 -4.595 1.00 0.00 N ATOM 766 CA GLU A 48 -1.973 -14.058 -5.334 1.00 0.00 C ATOM 767 C GLU A 48 -0.609 -13.863 -4.690 1.00 0.00 C ATOM 768 O GLU A 48 -0.004 -14.810 -4.187 1.00 0.00 O ATOM 769 CB GLU A 48 -1.918 -13.632 -6.814 1.00 0.00 C ATOM 770 CG GLU A 48 -2.132 -12.141 -7.042 1.00 0.00 C ATOM 771 CD GLU A 48 -0.920 -11.466 -7.657 1.00 0.00 C ATOM 772 OE1 GLU A 48 -0.415 -11.976 -8.679 1.00 0.00 O ATOM 773 OE2 GLU A 48 -0.478 -10.433 -7.123 1.00 0.00 O ATOM 0 H GLU A 48 -2.689 -13.008 -3.666 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.247 -15.112 -5.297 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.950 -13.916 -7.227 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.676 -14.186 -7.368 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -2.994 -11.997 -7.694 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -2.367 -11.662 -6.092 1.00 0.00 H new ATOM 780 N ILE A 49 -0.139 -12.621 -4.688 1.00 0.00 N ATOM 781 CA ILE A 49 1.142 -12.284 -4.084 1.00 0.00 C ATOM 782 C ILE A 49 0.950 -11.296 -2.937 1.00 0.00 C ATOM 783 O ILE A 49 1.900 -10.649 -2.496 1.00 0.00 O ATOM 784 CB ILE A 49 2.117 -11.678 -5.113 1.00 0.00 C ATOM 785 CG1 ILE A 49 2.083 -12.472 -6.410 1.00 0.00 C ATOM 786 CG2 ILE A 49 3.528 -11.642 -4.544 1.00 0.00 C ATOM 787 CD1 ILE A 49 2.755 -11.764 -7.569 1.00 0.00 C ATOM 0 H ILE A 49 -0.630 -11.828 -5.101 1.00 0.00 H new ATOM 0 HA ILE A 49 1.570 -13.212 -3.705 1.00 0.00 H new ATOM 0 HB ILE A 49 1.805 -10.656 -5.329 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.570 -13.434 -6.251 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.046 -12.679 -6.673 1.00 0.00 H new ATOM 0 HG21 ILE A 49 4.207 -11.212 -5.281 1.00 0.00 H new ATOM 0 HG22 ILE A 49 3.540 -11.033 -3.640 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.849 -12.655 -4.303 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.693 -12.387 -8.461 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.254 -10.814 -7.755 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.802 -11.581 -7.326 1.00 0.00 H new ATOM 799 N LYS A 50 -0.290 -11.182 -2.458 1.00 0.00 N ATOM 800 CA LYS A 50 -0.608 -10.271 -1.365 1.00 0.00 C ATOM 801 C LYS A 50 -0.253 -8.836 -1.736 1.00 0.00 C ATOM 802 O LYS A 50 0.858 -8.375 -1.467 1.00 0.00 O ATOM 803 CB LYS A 50 0.143 -10.684 -0.100 1.00 0.00 C ATOM 804 CG LYS A 50 -0.579 -11.743 0.718 1.00 0.00 C ATOM 805 CD LYS A 50 -0.119 -13.143 0.346 1.00 0.00 C ATOM 806 CE LYS A 50 -1.104 -13.822 -0.593 1.00 0.00 C ATOM 807 NZ LYS A 50 -0.958 -15.304 -0.575 1.00 0.00 N ATOM 0 H LYS A 50 -1.088 -11.710 -2.812 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.680 -10.324 -1.177 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.127 -11.060 -0.378 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.303 -9.803 0.522 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.400 -11.570 1.779 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.654 -11.658 0.558 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.861 -13.091 -0.128 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.004 -13.742 1.250 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.121 -13.554 -0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.950 -13.454 -1.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.647 -15.729 -1.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.005 -15.562 -0.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.130 -15.658 0.388 1.00 0.00 H new ATOM 821 N THR A 51 -1.193 -8.130 -2.361 1.00 0.00 N ATOM 822 CA THR A 51 -0.941 -6.749 -2.763 1.00 0.00 C ATOM 823 C THR A 51 -2.175 -5.870 -2.606 1.00 0.00 C ATOM 824 O THR A 51 -3.302 -6.307 -2.836 1.00 0.00 O ATOM 825 CB THR A 51 -0.451 -6.700 -4.211 1.00 0.00 C ATOM 826 OG1 THR A 51 0.641 -7.582 -4.400 1.00 0.00 O ATOM 827 CG2 THR A 51 -0.007 -5.321 -4.647 1.00 0.00 C ATOM 0 H THR A 51 -2.120 -8.484 -2.597 1.00 0.00 H new ATOM 0 HA THR A 51 -0.169 -6.357 -2.101 1.00 0.00 H new ATOM 0 HB THR A 51 -1.308 -6.996 -4.816 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.940 -7.538 -5.332 1.00 0.00 H new ATOM 0 HG21 THR A 51 0.328 -5.357 -5.684 1.00 0.00 H new ATOM 0 HG22 THR A 51 -0.842 -4.626 -4.560 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.813 -4.985 -4.012 1.00 0.00 H new ATOM 835 N PHE A 52 -1.937 -4.617 -2.223 1.00 0.00 N ATOM 836 CA PHE A 52 -3.007 -3.639 -2.040 1.00 0.00 C ATOM 837 C PHE A 52 -2.692 -2.373 -2.830 1.00 0.00 C ATOM 838 O PHE A 52 -1.535 -2.106 -3.142 1.00 0.00 O ATOM 839 CB PHE A 52 -3.184 -3.297 -0.557 1.00 0.00 C ATOM 840 CG PHE A 52 -3.007 -4.469 0.367 1.00 0.00 C ATOM 841 CD1 PHE A 52 -1.754 -5.027 0.569 1.00 0.00 C ATOM 842 CD2 PHE A 52 -4.092 -5.010 1.037 1.00 0.00 C ATOM 843 CE1 PHE A 52 -1.589 -6.104 1.419 1.00 0.00 C ATOM 844 CE2 PHE A 52 -3.933 -6.087 1.888 1.00 0.00 C ATOM 845 CZ PHE A 52 -2.680 -6.635 2.079 1.00 0.00 C ATOM 0 H PHE A 52 -1.003 -4.253 -2.032 1.00 0.00 H new ATOM 0 HA PHE A 52 -3.937 -4.073 -2.407 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -2.467 -2.522 -0.286 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -4.179 -2.877 -0.408 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.897 -4.615 0.056 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.074 -4.585 0.892 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.608 -6.530 1.567 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.788 -6.500 2.403 1.00 0.00 H new ATOM 0 HZ PHE A 52 -2.553 -7.477 2.743 1.00 0.00 H new ATOM 855 N THR A 53 -3.717 -1.596 -3.163 1.00 0.00 N ATOM 856 CA THR A 53 -3.503 -0.369 -3.923 1.00 0.00 C ATOM 857 C THR A 53 -4.498 0.722 -3.528 1.00 0.00 C ATOM 858 O THR A 53 -5.628 0.440 -3.128 1.00 0.00 O ATOM 859 CB THR A 53 -3.600 -0.658 -5.428 1.00 0.00 C ATOM 860 OG1 THR A 53 -2.564 -1.536 -5.839 1.00 0.00 O ATOM 861 CG2 THR A 53 -3.525 0.579 -6.310 1.00 0.00 C ATOM 0 H THR A 53 -4.690 -1.789 -2.924 1.00 0.00 H new ATOM 0 HA THR A 53 -2.503 -0.003 -3.690 1.00 0.00 H new ATOM 0 HB THR A 53 -4.585 -1.105 -5.557 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.644 -1.709 -6.800 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.601 0.285 -7.357 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.345 1.253 -6.062 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.575 1.087 -6.144 1.00 0.00 H new ATOM 869 N VAL A 54 -4.065 1.971 -3.667 1.00 0.00 N ATOM 870 CA VAL A 54 -4.900 3.126 -3.354 1.00 0.00 C ATOM 871 C VAL A 54 -4.767 4.182 -4.454 1.00 0.00 C ATOM 872 O VAL A 54 -3.759 4.881 -4.547 1.00 0.00 O ATOM 873 CB VAL A 54 -4.555 3.723 -1.958 1.00 0.00 C ATOM 874 CG1 VAL A 54 -3.518 4.838 -2.035 1.00 0.00 C ATOM 875 CG2 VAL A 54 -5.819 4.218 -1.273 1.00 0.00 C ATOM 0 H VAL A 54 -3.130 2.211 -3.998 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.937 2.794 -3.311 1.00 0.00 H new ATOM 0 HB VAL A 54 -4.111 2.922 -1.367 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -3.316 5.217 -1.033 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.597 4.449 -2.468 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.899 5.647 -2.659 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.565 4.633 -0.298 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.287 4.989 -1.885 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -6.512 3.387 -1.144 1.00 0.00 H new ATOM 885 N THR A 55 -5.779 4.268 -5.309 1.00 0.00 N ATOM 886 CA THR A 55 -5.756 5.218 -6.419 1.00 0.00 C ATOM 887 C THR A 55 -6.692 6.399 -6.175 1.00 0.00 C ATOM 888 O THR A 55 -7.865 6.220 -5.854 1.00 0.00 O ATOM 889 CB THR A 55 -6.139 4.513 -7.723 1.00 0.00 C ATOM 890 OG1 THR A 55 -5.316 3.382 -7.941 1.00 0.00 O ATOM 891 CG2 THR A 55 -6.025 5.405 -8.940 1.00 0.00 C ATOM 0 H THR A 55 -6.622 3.696 -5.258 1.00 0.00 H new ATOM 0 HA THR A 55 -4.741 5.607 -6.497 1.00 0.00 H new ATOM 0 HB THR A 55 -7.183 4.224 -7.600 1.00 0.00 H new ATOM 0 HG1 THR A 55 -5.577 2.944 -8.778 1.00 0.00 H new ATOM 0 HG21 THR A 55 -6.311 4.844 -9.830 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.686 6.264 -8.825 1.00 0.00 H new ATOM 0 HG23 THR A 55 -4.996 5.750 -9.043 1.00 0.00 H new ATOM 899 N GLU A 56 -6.163 7.608 -6.339 1.00 0.00 N ATOM 900 CA GLU A 56 -6.949 8.821 -6.144 1.00 0.00 C ATOM 901 C GLU A 56 -7.615 9.246 -7.446 1.00 0.00 C ATOM 902 O GLU A 56 -8.663 9.921 -7.379 1.00 0.00 O ATOM 903 CB GLU A 56 -6.063 9.949 -5.613 1.00 0.00 C ATOM 904 CG GLU A 56 -6.796 11.267 -5.426 1.00 0.00 C ATOM 905 CD GLU A 56 -5.852 12.441 -5.255 1.00 0.00 C ATOM 906 OE1 GLU A 56 -4.913 12.569 -6.070 1.00 0.00 O ATOM 907 OE2 GLU A 56 -6.049 13.226 -4.306 1.00 0.00 O ATOM 908 OXT GLU A 56 -7.083 8.903 -8.524 1.00 0.00 O ATOM 0 H GLU A 56 -5.193 7.773 -6.607 1.00 0.00 H new ATOM 0 HA GLU A 56 -7.727 8.610 -5.411 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.635 9.643 -4.658 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.232 10.101 -6.302 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -7.440 11.446 -6.287 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -7.444 11.197 -4.553 1.00 0.00 H new