USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 288 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 9 THR OG1 : rot -174:sc= 0.455 USER MOD Set 1.2: A 23 ASN : amide:sc= -0.973 X(o=-0.52,f=-0.31!) USER MOD Set 2.1: A 22 ASN :FLIP amide:sc= -2.37! F(o=-5.7,f=-3.7!) USER MOD Set 2.2: A 25 THR OG1 : rot -102:sc= -1.32 USER MOD Set 3.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 70:sc= 0.0288 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0446 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.282 USER MOD Single : A 21 TYR OH : rot -89:sc= -2.73! USER MOD Single : A 28 SER OG : rot 180:sc= -0.238 USER MOD Single : A 29 THR OG1 : rot 180:sc=-0.00522 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= -0.331 X(o=-0.33,f=-0.49) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.214 -1.809 -12.642 1.00 0.00 N ATOM 2 CA GLY A 1 -9.942 -1.241 -13.174 1.00 0.00 C ATOM 3 C GLY A 1 -8.738 -1.936 -12.550 1.00 0.00 C ATOM 4 O GLY A 1 -7.934 -1.306 -11.862 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.022 -1.322 -13.080 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.260 -2.824 -12.864 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.248 -1.678 -11.611 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.912 -1.355 -14.258 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.900 -0.172 -12.965 1.00 0.00 H new ATOM 10 N ALA A 2 -8.620 -3.237 -12.792 1.00 0.00 N ATOM 11 CA ALA A 2 -7.513 -4.021 -12.252 1.00 0.00 C ATOM 12 C ALA A 2 -7.593 -4.078 -10.732 1.00 0.00 C ATOM 13 O ALA A 2 -6.578 -4.226 -10.052 1.00 0.00 O ATOM 14 CB ALA A 2 -6.183 -3.405 -12.681 1.00 0.00 C ATOM 0 H ALA A 2 -9.278 -3.772 -13.359 1.00 0.00 H new ATOM 0 HA ALA A 2 -7.581 -5.036 -12.642 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -5.361 -3.995 -12.275 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -6.120 -3.396 -13.769 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -6.117 -2.384 -12.306 1.00 0.00 H new ATOM 20 N THR A 3 -8.808 -3.962 -10.203 1.00 0.00 N ATOM 21 CA THR A 3 -9.023 -4.002 -8.761 1.00 0.00 C ATOM 22 C THR A 3 -9.938 -5.165 -8.394 1.00 0.00 C ATOM 23 O THR A 3 -11.080 -4.968 -7.978 1.00 0.00 O ATOM 24 CB THR A 3 -9.624 -2.678 -8.282 1.00 0.00 C ATOM 25 OG1 THR A 3 -9.886 -1.833 -9.390 1.00 0.00 O ATOM 26 CG2 THR A 3 -8.682 -1.979 -7.304 1.00 0.00 C ATOM 0 H THR A 3 -9.659 -3.840 -10.752 1.00 0.00 H new ATOM 0 HA THR A 3 -8.063 -4.149 -8.267 1.00 0.00 H new ATOM 0 HB THR A 3 -10.560 -2.892 -7.767 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.272 -0.989 -9.074 1.00 0.00 H new ATOM 0 HG21 THR A 3 -9.129 -1.040 -6.976 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.513 -2.621 -6.440 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.731 -1.776 -7.797 1.00 0.00 H new ATOM 34 N ALA A 4 -9.427 -6.382 -8.553 1.00 0.00 N ATOM 35 CA ALA A 4 -10.196 -7.581 -8.238 1.00 0.00 C ATOM 36 C ALA A 4 -9.658 -8.232 -6.973 1.00 0.00 C ATOM 37 O ALA A 4 -9.395 -9.435 -6.939 1.00 0.00 O ATOM 38 CB ALA A 4 -10.131 -8.567 -9.399 1.00 0.00 C ATOM 0 H ALA A 4 -8.484 -6.564 -8.898 1.00 0.00 H new ATOM 0 HA ALA A 4 -11.235 -7.296 -8.074 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -10.709 -9.458 -9.152 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.545 -8.103 -10.294 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.093 -8.846 -9.582 1.00 0.00 H new ATOM 44 N VAL A 5 -9.490 -7.421 -5.933 1.00 0.00 N ATOM 45 CA VAL A 5 -8.977 -7.883 -4.645 1.00 0.00 C ATOM 46 C VAL A 5 -7.801 -8.837 -4.838 1.00 0.00 C ATOM 47 O VAL A 5 -7.954 -10.057 -4.791 1.00 0.00 O ATOM 48 CB VAL A 5 -10.096 -8.549 -3.835 1.00 0.00 C ATOM 49 CG1 VAL A 5 -10.814 -9.613 -4.660 1.00 0.00 C ATOM 50 CG2 VAL A 5 -9.545 -9.155 -2.544 1.00 0.00 C ATOM 0 H VAL A 5 -9.705 -6.424 -5.958 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.616 -7.019 -4.087 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.820 -7.778 -3.573 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.602 -10.068 -4.060 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.252 -9.153 -5.546 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.101 -10.380 -4.965 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.357 -9.622 -1.986 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.793 -9.906 -2.787 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.092 -8.370 -1.938 1.00 0.00 H new ATOM 60 N SER A 6 -6.627 -8.258 -5.052 1.00 0.00 N ATOM 61 CA SER A 6 -5.405 -9.034 -5.253 1.00 0.00 C ATOM 62 C SER A 6 -4.270 -8.114 -5.685 1.00 0.00 C ATOM 63 O SER A 6 -4.380 -6.893 -5.585 1.00 0.00 O ATOM 64 CB SER A 6 -5.630 -10.112 -6.311 1.00 0.00 C ATOM 65 OG SER A 6 -5.494 -11.404 -5.740 1.00 0.00 O ATOM 0 H SER A 6 -6.492 -7.248 -5.091 1.00 0.00 H new ATOM 0 HA SER A 6 -5.137 -9.515 -4.312 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.624 -10.002 -6.745 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.913 -9.989 -7.122 1.00 0.00 H new ATOM 0 HG SER A 6 -6.251 -11.579 -5.143 1.00 0.00 H new ATOM 71 N GLU A 7 -3.180 -8.702 -6.165 1.00 0.00 N ATOM 72 CA GLU A 7 -2.026 -7.935 -6.612 1.00 0.00 C ATOM 73 C GLU A 7 -1.350 -7.234 -5.437 1.00 0.00 C ATOM 74 O GLU A 7 -0.579 -6.294 -5.629 1.00 0.00 O ATOM 75 CB GLU A 7 -2.458 -6.901 -7.645 1.00 0.00 C ATOM 76 CG GLU A 7 -2.094 -7.342 -9.057 1.00 0.00 C ATOM 77 CD GLU A 7 -2.228 -6.175 -10.026 1.00 0.00 C ATOM 78 OE1 GLU A 7 -3.374 -5.794 -10.345 1.00 0.00 O ATOM 79 OE2 GLU A 7 -1.187 -5.644 -10.465 1.00 0.00 O ATOM 0 H GLU A 7 -3.073 -9.712 -6.254 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.312 -8.624 -7.062 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.535 -6.744 -7.577 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.982 -5.945 -7.426 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.073 -7.723 -9.075 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.744 -8.159 -9.369 1.00 0.00 H new ATOM 86 N TRP A 8 -1.642 -7.687 -4.224 1.00 0.00 N ATOM 87 CA TRP A 8 -1.061 -7.090 -3.027 1.00 0.00 C ATOM 88 C TRP A 8 -0.666 -8.168 -2.026 1.00 0.00 C ATOM 89 O TRP A 8 -1.242 -9.256 -2.010 1.00 0.00 O ATOM 90 CB TRP A 8 -2.069 -6.147 -2.388 1.00 0.00 C ATOM 91 CG TRP A 8 -2.236 -4.869 -3.150 1.00 0.00 C ATOM 92 CD1 TRP A 8 -3.245 -4.556 -4.016 1.00 0.00 C ATOM 93 CD2 TRP A 8 -1.364 -3.723 -3.112 1.00 0.00 C ATOM 94 NE1 TRP A 8 -3.036 -3.292 -4.496 1.00 0.00 N ATOM 95 CE2 TRP A 8 -1.903 -2.756 -3.968 1.00 0.00 C ATOM 96 CE3 TRP A 8 -0.185 -3.425 -2.437 1.00 0.00 C ATOM 97 CZ2 TRP A 8 -1.300 -1.524 -4.157 1.00 0.00 C ATOM 98 CZ3 TRP A 8 0.423 -2.194 -2.623 1.00 0.00 C ATOM 99 CH2 TRP A 8 -0.128 -1.252 -3.475 1.00 0.00 C ATOM 0 H TRP A 8 -2.277 -8.465 -4.043 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.167 -6.536 -3.313 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.034 -6.649 -2.315 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.751 -5.919 -1.371 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.071 -5.200 -4.278 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.647 -2.816 -5.160 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.255 -4.151 -1.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.735 -0.792 -4.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.338 -1.966 -2.097 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.361 -0.298 -3.608 1.00 0.00 H new ATOM 110 N THR A 9 0.312 -7.852 -1.184 1.00 0.00 N ATOM 111 CA THR A 9 0.785 -8.783 -0.166 1.00 0.00 C ATOM 112 C THR A 9 1.063 -8.031 1.125 1.00 0.00 C ATOM 113 O THR A 9 1.651 -6.952 1.108 1.00 0.00 O ATOM 114 CB THR A 9 2.049 -9.484 -0.642 1.00 0.00 C ATOM 115 OG1 THR A 9 2.222 -9.276 -2.034 1.00 0.00 O ATOM 116 CG2 THR A 9 1.991 -10.977 -0.337 1.00 0.00 C ATOM 0 H THR A 9 0.795 -6.953 -1.187 1.00 0.00 H new ATOM 0 HA THR A 9 0.016 -9.534 0.014 1.00 0.00 H new ATOM 0 HB THR A 9 2.900 -9.061 -0.108 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.978 -9.811 -2.353 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.906 -11.456 -0.687 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.892 -11.125 0.738 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.133 -11.419 -0.844 1.00 0.00 H new ATOM 124 N GLU A 10 0.629 -8.602 2.240 1.00 0.00 N ATOM 125 CA GLU A 10 0.819 -7.976 3.544 1.00 0.00 C ATOM 126 C GLU A 10 2.159 -8.364 4.149 1.00 0.00 C ATOM 127 O GLU A 10 2.612 -9.501 4.017 1.00 0.00 O ATOM 128 CB GLU A 10 -0.318 -8.376 4.482 1.00 0.00 C ATOM 129 CG GLU A 10 -1.665 -8.370 3.757 1.00 0.00 C ATOM 130 CD GLU A 10 -2.806 -8.418 4.764 1.00 0.00 C ATOM 131 OE1 GLU A 10 -2.672 -9.126 5.785 1.00 0.00 O ATOM 132 OE2 GLU A 10 -3.833 -7.747 4.531 1.00 0.00 O ATOM 0 H GLU A 10 0.143 -9.498 2.269 1.00 0.00 H new ATOM 0 HA GLU A 10 0.812 -6.894 3.409 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.125 -9.369 4.888 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.354 -7.688 5.327 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.751 -7.474 3.142 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.728 -9.226 3.085 1.00 0.00 H new ATOM 139 N TYR A 11 2.786 -7.402 4.816 1.00 0.00 N ATOM 140 CA TYR A 11 4.080 -7.615 5.454 1.00 0.00 C ATOM 141 C TYR A 11 4.105 -6.932 6.815 1.00 0.00 C ATOM 142 O TYR A 11 3.518 -5.865 6.993 1.00 0.00 O ATOM 143 CB TYR A 11 5.184 -7.059 4.565 1.00 0.00 C ATOM 144 CG TYR A 11 5.626 -8.045 3.516 1.00 0.00 C ATOM 145 CD1 TYR A 11 6.620 -8.965 3.802 1.00 0.00 C ATOM 146 CD2 TYR A 11 5.034 -8.036 2.267 1.00 0.00 C ATOM 147 CE1 TYR A 11 7.018 -9.874 2.838 1.00 0.00 C ATOM 148 CE2 TYR A 11 5.433 -8.944 1.304 1.00 0.00 C ATOM 149 CZ TYR A 11 6.424 -9.860 1.594 1.00 0.00 C ATOM 150 OH TYR A 11 6.819 -10.765 0.637 1.00 0.00 O ATOM 0 H TYR A 11 2.415 -6.459 4.930 1.00 0.00 H new ATOM 0 HA TYR A 11 4.242 -8.683 5.596 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.832 -6.149 4.079 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.039 -6.781 5.182 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.084 -8.973 4.777 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.258 -7.318 2.043 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.793 -10.593 3.060 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.971 -8.937 0.328 1.00 0.00 H new ATOM 0 HH TYR A 11 6.301 -10.622 -0.182 1.00 0.00 H new ATOM 160 N LYS A 12 4.777 -7.553 7.777 1.00 0.00 N ATOM 161 CA LYS A 12 4.864 -7.004 9.126 1.00 0.00 C ATOM 162 C LYS A 12 6.270 -6.494 9.416 1.00 0.00 C ATOM 163 O LYS A 12 7.246 -7.231 9.286 1.00 0.00 O ATOM 164 CB LYS A 12 4.479 -8.071 10.148 1.00 0.00 C ATOM 165 CG LYS A 12 2.992 -8.003 10.488 1.00 0.00 C ATOM 166 CD LYS A 12 2.161 -8.851 9.526 1.00 0.00 C ATOM 167 CE LYS A 12 1.128 -9.686 10.277 1.00 0.00 C ATOM 168 NZ LYS A 12 0.531 -10.730 9.395 1.00 0.00 N ATOM 0 H LYS A 12 5.270 -8.437 7.649 1.00 0.00 H new ATOM 0 HA LYS A 12 4.172 -6.165 9.199 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.719 -9.058 9.754 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.068 -7.938 11.055 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.835 -8.349 11.510 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.655 -6.967 10.447 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.657 -8.203 8.809 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.818 -9.508 8.956 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.597 -10.160 11.139 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.341 -9.036 10.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.167 -11.281 9.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.063 -10.275 8.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.281 -11.363 9.050 1.00 0.00 H new ATOM 182 N THR A 13 6.362 -5.229 9.815 1.00 0.00 N ATOM 183 CA THR A 13 7.648 -4.614 10.133 1.00 0.00 C ATOM 184 C THR A 13 7.926 -4.718 11.625 1.00 0.00 C ATOM 185 O THR A 13 7.009 -4.897 12.427 1.00 0.00 O ATOM 186 CB THR A 13 7.642 -3.147 9.713 1.00 0.00 C ATOM 187 OG1 THR A 13 6.332 -2.615 9.832 1.00 0.00 O ATOM 188 CG2 THR A 13 8.141 -2.993 8.280 1.00 0.00 C ATOM 0 H THR A 13 5.560 -4.608 9.926 1.00 0.00 H new ATOM 0 HA THR A 13 8.431 -5.141 9.588 1.00 0.00 H new ATOM 0 HB THR A 13 8.314 -2.596 10.371 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.336 -1.673 9.562 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.128 -1.939 8.002 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.159 -3.376 8.206 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.493 -3.554 7.607 1.00 0.00 H new ATOM 196 N ALA A 14 9.196 -4.595 11.995 1.00 0.00 N ATOM 197 CA ALA A 14 9.592 -4.667 13.397 1.00 0.00 C ATOM 198 C ALA A 14 8.780 -3.677 14.221 1.00 0.00 C ATOM 199 O ALA A 14 8.550 -3.884 15.413 1.00 0.00 O ATOM 200 CB ALA A 14 11.079 -4.354 13.530 1.00 0.00 C ATOM 0 H ALA A 14 9.968 -4.445 11.345 1.00 0.00 H new ATOM 0 HA ALA A 14 9.403 -5.674 13.768 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.370 -4.409 14.579 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.656 -5.078 12.955 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.275 -3.351 13.151 1.00 0.00 H new ATOM 206 N ASP A 15 8.346 -2.599 13.575 1.00 0.00 N ATOM 207 CA ASP A 15 7.557 -1.569 14.240 1.00 0.00 C ATOM 208 C ASP A 15 6.171 -2.098 14.597 1.00 0.00 C ATOM 209 O ASP A 15 5.506 -1.566 15.485 1.00 0.00 O ATOM 210 CB ASP A 15 7.434 -0.347 13.333 1.00 0.00 C ATOM 211 CG ASP A 15 8.721 0.468 13.371 1.00 0.00 C ATOM 212 OD1 ASP A 15 8.862 1.316 14.277 1.00 0.00 O ATOM 213 OD2 ASP A 15 9.586 0.256 12.495 1.00 0.00 O ATOM 0 H ASP A 15 8.529 -2.416 12.588 1.00 0.00 H new ATOM 0 HA ASP A 15 8.063 -1.283 15.162 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.225 -0.663 12.311 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.595 0.270 13.654 1.00 0.00 H new ATOM 218 N GLY A 16 5.737 -3.152 13.906 1.00 0.00 N ATOM 219 CA GLY A 16 4.430 -3.747 14.162 1.00 0.00 C ATOM 220 C GLY A 16 3.362 -3.130 13.266 1.00 0.00 C ATOM 221 O GLY A 16 2.213 -2.970 13.678 1.00 0.00 O ATOM 0 H GLY A 16 6.271 -3.609 13.167 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.476 -4.822 13.990 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.160 -3.603 15.208 1.00 0.00 H new ATOM 225 N LYS A 17 3.743 -2.790 12.039 1.00 0.00 N ATOM 226 CA LYS A 17 2.809 -2.196 11.088 1.00 0.00 C ATOM 227 C LYS A 17 2.654 -3.091 9.867 1.00 0.00 C ATOM 228 O LYS A 17 3.602 -3.293 9.108 1.00 0.00 O ATOM 229 CB LYS A 17 3.294 -0.814 10.652 1.00 0.00 C ATOM 230 CG LYS A 17 2.331 0.275 11.111 1.00 0.00 C ATOM 231 CD LYS A 17 0.959 0.103 10.459 1.00 0.00 C ATOM 232 CE LYS A 17 0.601 1.303 9.586 1.00 0.00 C ATOM 233 NZ LYS A 17 0.220 2.482 10.415 1.00 0.00 N ATOM 0 H LYS A 17 4.690 -2.915 11.680 1.00 0.00 H new ATOM 0 HA LYS A 17 1.842 -2.093 11.581 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.285 -0.626 11.065 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.391 -0.785 9.567 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.229 0.242 12.196 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.737 1.255 10.859 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.954 -0.803 9.854 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.201 -0.025 11.232 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.450 1.560 8.952 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.223 1.040 8.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.018 3.281 9.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.605 2.242 11.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.016 2.746 11.029 1.00 0.00 H new ATOM 247 N THR A 18 1.451 -3.621 9.677 1.00 0.00 N ATOM 248 CA THR A 18 1.171 -4.489 8.541 1.00 0.00 C ATOM 249 C THR A 18 0.992 -3.658 7.278 1.00 0.00 C ATOM 250 O THR A 18 -0.095 -3.147 7.011 1.00 0.00 O ATOM 251 CB THR A 18 -0.087 -5.309 8.807 1.00 0.00 C ATOM 252 OG1 THR A 18 -0.014 -5.910 10.091 1.00 0.00 O ATOM 253 CG2 THR A 18 -0.271 -6.383 7.737 1.00 0.00 C ATOM 0 H THR A 18 0.655 -3.464 10.295 1.00 0.00 H new ATOM 0 HA THR A 18 2.013 -5.167 8.401 1.00 0.00 H new ATOM 0 HB THR A 18 -0.946 -4.639 8.774 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.827 -6.433 10.254 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.175 -6.955 7.947 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.360 -5.911 6.759 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.590 -7.051 7.740 1.00 0.00 H new ATOM 261 N TYR A 19 2.060 -3.536 6.494 1.00 0.00 N ATOM 262 CA TYR A 19 2.006 -2.775 5.249 1.00 0.00 C ATOM 263 C TYR A 19 1.729 -3.713 4.091 1.00 0.00 C ATOM 264 O TYR A 19 1.553 -4.915 4.289 1.00 0.00 O ATOM 265 CB TYR A 19 3.296 -1.983 5.015 1.00 0.00 C ATOM 266 CG TYR A 19 4.550 -2.820 4.973 1.00 0.00 C ATOM 267 CD1 TYR A 19 5.092 -3.322 6.141 1.00 0.00 C ATOM 268 CD2 TYR A 19 5.168 -3.073 3.763 1.00 0.00 C ATOM 269 CE1 TYR A 19 6.251 -4.080 6.100 1.00 0.00 C ATOM 270 CE2 TYR A 19 6.328 -3.829 3.720 1.00 0.00 C ATOM 271 CZ TYR A 19 6.864 -4.330 4.888 1.00 0.00 C ATOM 272 OH TYR A 19 8.015 -5.082 4.846 1.00 0.00 O ATOM 0 H TYR A 19 2.969 -3.952 6.697 1.00 0.00 H new ATOM 0 HA TYR A 19 1.195 -2.050 5.324 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.207 -1.439 4.075 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.398 -1.239 5.805 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.611 -3.123 7.087 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.746 -2.681 2.850 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.674 -4.474 7.013 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.811 -4.026 2.774 1.00 0.00 H new ATOM 0 HH TYR A 19 8.318 -5.165 3.918 1.00 0.00 H new ATOM 282 N TYR A 20 1.662 -3.170 2.883 1.00 0.00 N ATOM 283 CA TYR A 20 1.370 -3.997 1.719 1.00 0.00 C ATOM 284 C TYR A 20 2.421 -3.825 0.629 1.00 0.00 C ATOM 285 O TYR A 20 3.128 -2.817 0.589 1.00 0.00 O ATOM 286 CB TYR A 20 -0.015 -3.652 1.191 1.00 0.00 C ATOM 287 CG TYR A 20 -1.048 -3.653 2.284 1.00 0.00 C ATOM 288 CD1 TYR A 20 -1.449 -4.851 2.851 1.00 0.00 C ATOM 289 CD2 TYR A 20 -1.591 -2.463 2.730 1.00 0.00 C ATOM 290 CE1 TYR A 20 -2.395 -4.856 3.863 1.00 0.00 C ATOM 291 CE2 TYR A 20 -2.536 -2.469 3.742 1.00 0.00 C ATOM 292 CZ TYR A 20 -2.934 -3.664 4.303 1.00 0.00 C ATOM 293 OH TYR A 20 -3.874 -3.670 5.308 1.00 0.00 O ATOM 0 H TYR A 20 1.803 -2.179 2.684 1.00 0.00 H new ATOM 0 HA TYR A 20 1.393 -5.043 2.023 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.011 -2.671 0.717 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.300 -4.370 0.422 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.024 -5.781 2.504 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.278 -1.528 2.289 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.710 -5.789 4.306 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.961 -1.539 4.091 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.152 -2.750 5.502 1.00 0.00 H new ATOM 303 N TYR A 21 2.525 -4.823 -0.250 1.00 0.00 N ATOM 304 CA TYR A 21 3.500 -4.788 -1.335 1.00 0.00 C ATOM 305 C TYR A 21 2.884 -5.304 -2.637 1.00 0.00 C ATOM 306 O TYR A 21 2.676 -6.506 -2.792 1.00 0.00 O ATOM 307 CB TYR A 21 4.713 -5.653 -0.959 1.00 0.00 C ATOM 308 CG TYR A 21 5.620 -5.972 -2.130 1.00 0.00 C ATOM 309 CD1 TYR A 21 5.354 -7.072 -2.933 1.00 0.00 C ATOM 310 CD2 TYR A 21 6.712 -5.169 -2.407 1.00 0.00 C ATOM 311 CE1 TYR A 21 6.178 -7.366 -4.004 1.00 0.00 C ATOM 312 CE2 TYR A 21 7.537 -5.465 -3.478 1.00 0.00 C ATOM 313 CZ TYR A 21 7.265 -6.561 -4.273 1.00 0.00 C ATOM 314 OH TYR A 21 8.086 -6.854 -5.338 1.00 0.00 O ATOM 0 H TYR A 21 1.946 -5.663 -0.230 1.00 0.00 H new ATOM 0 HA TYR A 21 3.814 -3.756 -1.488 1.00 0.00 H new ATOM 0 HB2 TYR A 21 5.292 -5.138 -0.192 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.360 -6.586 -0.519 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.501 -7.700 -2.721 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.921 -4.310 -1.787 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.971 -8.223 -4.628 1.00 0.00 H new ATOM 0 HE2 TYR A 21 8.392 -4.840 -3.692 1.00 0.00 H new ATOM 0 HH TYR A 21 8.798 -7.461 -5.045 1.00 0.00 H new ATOM 324 N ASN A 22 2.638 -4.407 -3.592 1.00 0.00 N ATOM 325 CA ASN A 22 2.101 -4.827 -4.884 1.00 0.00 C ATOM 326 C ASN A 22 3.195 -5.613 -5.592 1.00 0.00 C ATOM 327 O ASN A 22 4.286 -5.093 -5.806 1.00 0.00 O ATOM 328 CB ASN A 22 1.680 -3.619 -5.727 1.00 0.00 C ATOM 329 CG ASN A 22 0.507 -3.983 -6.624 1.00 0.00 C ATOM 330 OD1 ASN A 22 0.800 -4.332 -7.869 1.00 0.00 O flip ATOM 331 ND2 ASN A 22 -0.647 -3.944 -6.200 1.00 0.00 N flip ATOM 0 H ASN A 22 2.798 -3.404 -3.498 1.00 0.00 H new ATOM 0 HA ASN A 22 1.211 -5.440 -4.740 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.404 -2.790 -5.075 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.520 -3.281 -6.334 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.826 -3.670 -5.234 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.424 -4.186 -6.814 1.00 0.00 H new ATOM 338 N ASN A 23 2.921 -6.875 -5.910 1.00 0.00 N ATOM 339 CA ASN A 23 3.921 -7.737 -6.547 1.00 0.00 C ATOM 340 C ASN A 23 4.109 -7.398 -8.014 1.00 0.00 C ATOM 341 O ASN A 23 5.164 -6.905 -8.412 1.00 0.00 O ATOM 342 CB ASN A 23 3.548 -9.218 -6.427 1.00 0.00 C ATOM 343 CG ASN A 23 2.733 -9.495 -5.176 1.00 0.00 C ATOM 344 OD1 ASN A 23 3.279 -9.829 -4.125 1.00 0.00 O ATOM 345 ND2 ASN A 23 1.420 -9.361 -5.298 1.00 0.00 N ATOM 0 H ASN A 23 2.021 -7.325 -5.740 1.00 0.00 H new ATOM 0 HA ASN A 23 4.856 -7.556 -6.017 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.979 -9.522 -7.306 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.456 -9.821 -6.410 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.813 -9.537 -4.498 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.017 -9.081 -6.192 1.00 0.00 H new ATOM 352 N ARG A 24 3.093 -7.693 -8.823 1.00 0.00 N ATOM 353 CA ARG A 24 3.146 -7.450 -10.264 1.00 0.00 C ATOM 354 C ARG A 24 3.857 -6.139 -10.597 1.00 0.00 C ATOM 355 O ARG A 24 4.486 -6.014 -11.648 1.00 0.00 O ATOM 356 CB ARG A 24 1.734 -7.435 -10.839 1.00 0.00 C ATOM 357 CG ARG A 24 1.384 -8.777 -11.478 1.00 0.00 C ATOM 358 CD ARG A 24 0.576 -9.651 -10.520 1.00 0.00 C ATOM 359 NE ARG A 24 -0.817 -9.715 -10.948 1.00 0.00 N ATOM 360 CZ ARG A 24 -1.278 -10.724 -11.679 1.00 0.00 C ATOM 361 NH1 ARG A 24 -1.045 -11.975 -11.307 1.00 0.00 N ATOM 362 NH2 ARG A 24 -1.972 -10.483 -12.783 1.00 0.00 N ATOM 0 H ARG A 24 2.216 -8.104 -8.502 1.00 0.00 H new ATOM 0 HA ARG A 24 3.720 -8.260 -10.715 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.019 -7.208 -10.048 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.650 -6.642 -11.582 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.813 -8.610 -12.391 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.299 -9.296 -11.764 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.000 -10.655 -10.487 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.635 -9.246 -9.510 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.454 -8.965 -10.679 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.511 -12.164 -10.459 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.400 -12.749 -11.869 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.153 -9.522 -13.072 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.325 -11.259 -13.343 1.00 0.00 H new ATOM 376 N THR A 25 3.753 -5.167 -9.701 1.00 0.00 N ATOM 377 CA THR A 25 4.380 -3.872 -9.902 1.00 0.00 C ATOM 378 C THR A 25 5.541 -3.668 -8.934 1.00 0.00 C ATOM 379 O THR A 25 6.401 -2.816 -9.157 1.00 0.00 O ATOM 380 CB THR A 25 3.342 -2.778 -9.712 1.00 0.00 C ATOM 381 OG1 THR A 25 3.050 -2.621 -8.333 1.00 0.00 O ATOM 382 CG2 THR A 25 2.064 -3.110 -10.486 1.00 0.00 C ATOM 0 H THR A 25 3.238 -5.254 -8.825 1.00 0.00 H new ATOM 0 HA THR A 25 4.779 -3.829 -10.916 1.00 0.00 H new ATOM 0 HB THR A 25 3.747 -1.843 -10.099 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.201 -3.064 -8.126 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.332 -2.316 -10.338 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.294 -3.198 -11.548 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.654 -4.053 -10.124 1.00 0.00 H new ATOM 390 N LEU A 26 5.557 -4.446 -7.860 1.00 0.00 N ATOM 391 CA LEU A 26 6.610 -4.349 -6.856 1.00 0.00 C ATOM 392 C LEU A 26 6.555 -2.992 -6.177 1.00 0.00 C ATOM 393 O LEU A 26 7.584 -2.382 -5.886 1.00 0.00 O ATOM 394 CB LEU A 26 7.972 -4.570 -7.508 1.00 0.00 C ATOM 395 CG LEU A 26 8.048 -5.969 -8.108 1.00 0.00 C ATOM 396 CD1 LEU A 26 7.758 -5.928 -9.601 1.00 0.00 C ATOM 397 CD2 LEU A 26 9.413 -6.598 -7.839 1.00 0.00 C ATOM 0 H LEU A 26 4.850 -5.154 -7.661 1.00 0.00 H new ATOM 0 HA LEU A 26 6.458 -5.120 -6.101 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.137 -3.824 -8.285 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.762 -4.440 -6.769 1.00 0.00 H new ATOM 0 HG LEU A 26 7.289 -6.588 -7.630 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.817 -6.936 -10.011 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.758 -5.527 -9.767 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.491 -5.291 -10.097 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.446 -7.596 -8.276 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.192 -5.981 -8.285 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.576 -6.667 -6.764 1.00 0.00 H new ATOM 409 N GLU A 27 5.335 -2.528 -5.925 1.00 0.00 N ATOM 410 CA GLU A 27 5.121 -1.239 -5.274 1.00 0.00 C ATOM 411 C GLU A 27 4.619 -1.437 -3.850 1.00 0.00 C ATOM 412 O GLU A 27 3.564 -2.031 -3.631 1.00 0.00 O ATOM 413 CB GLU A 27 4.112 -0.415 -6.070 1.00 0.00 C ATOM 414 CG GLU A 27 3.822 0.918 -5.386 1.00 0.00 C ATOM 415 CD GLU A 27 2.657 1.620 -6.071 1.00 0.00 C ATOM 416 OE1 GLU A 27 1.619 0.964 -6.300 1.00 0.00 O ATOM 417 OE2 GLU A 27 2.783 2.824 -6.376 1.00 0.00 O ATOM 0 H GLU A 27 4.477 -3.026 -6.162 1.00 0.00 H new ATOM 0 HA GLU A 27 6.071 -0.706 -5.238 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.497 -0.235 -7.074 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.186 -0.979 -6.181 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.588 0.752 -4.334 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.708 1.552 -5.419 1.00 0.00 H new ATOM 424 N SER A 28 5.382 -0.934 -2.885 1.00 0.00 N ATOM 425 CA SER A 28 5.016 -1.051 -1.474 1.00 0.00 C ATOM 426 C SER A 28 4.321 0.218 -1.006 1.00 0.00 C ATOM 427 O SER A 28 4.576 1.303 -1.527 1.00 0.00 O ATOM 428 CB SER A 28 6.262 -1.303 -0.634 1.00 0.00 C ATOM 429 OG SER A 28 6.401 -2.686 -0.348 1.00 0.00 O ATOM 0 H SER A 28 6.259 -0.441 -3.052 1.00 0.00 H new ATOM 0 HA SER A 28 4.331 -1.891 -1.355 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.144 -0.946 -1.166 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.200 -0.738 0.296 1.00 0.00 H new ATOM 0 HG SER A 28 7.207 -2.829 0.191 1.00 0.00 H new ATOM 435 N THR A 29 3.436 0.080 -0.022 1.00 0.00 N ATOM 436 CA THR A 29 2.708 1.229 0.504 1.00 0.00 C ATOM 437 C THR A 29 2.246 0.978 1.933 1.00 0.00 C ATOM 438 O THR A 29 2.054 -0.168 2.351 1.00 0.00 O ATOM 439 CB THR A 29 1.504 1.534 -0.380 1.00 0.00 C ATOM 440 OG1 THR A 29 0.842 2.699 0.087 1.00 0.00 O ATOM 441 CG2 THR A 29 0.535 0.355 -0.399 1.00 0.00 C ATOM 0 H THR A 29 3.208 -0.809 0.423 1.00 0.00 H new ATOM 0 HA THR A 29 3.383 2.085 0.506 1.00 0.00 H new ATOM 0 HB THR A 29 1.857 1.706 -1.397 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.071 2.889 -0.487 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.317 0.594 -1.036 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.043 -0.527 -0.789 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.186 0.155 0.614 1.00 0.00 H new ATOM 449 N TRP A 30 2.065 2.068 2.672 1.00 0.00 N ATOM 450 CA TRP A 30 1.622 2.010 4.055 1.00 0.00 C ATOM 451 C TRP A 30 0.105 2.100 4.119 1.00 0.00 C ATOM 452 O TRP A 30 -0.533 1.478 4.968 1.00 0.00 O ATOM 453 CB TRP A 30 2.241 3.167 4.824 1.00 0.00 C ATOM 454 CG TRP A 30 3.712 2.985 5.041 1.00 0.00 C ATOM 455 CD1 TRP A 30 4.726 3.726 4.496 1.00 0.00 C ATOM 456 CD2 TRP A 30 4.338 1.985 5.866 1.00 0.00 C ATOM 457 NE1 TRP A 30 5.920 3.234 4.948 1.00 0.00 N ATOM 458 CE2 TRP A 30 5.722 2.175 5.780 1.00 0.00 C ATOM 459 CE3 TRP A 30 3.858 0.950 6.667 1.00 0.00 C ATOM 460 CZ2 TRP A 30 6.618 1.369 6.465 1.00 0.00 C ATOM 461 CZ3 TRP A 30 4.748 0.137 7.352 1.00 0.00 C ATOM 462 CH2 TRP A 30 6.115 0.344 7.253 1.00 0.00 C ATOM 0 H TRP A 30 2.222 3.015 2.326 1.00 0.00 H new ATOM 0 HA TRP A 30 1.936 1.065 4.499 1.00 0.00 H new ATOM 0 HB2 TRP A 30 2.069 4.095 4.279 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.743 3.266 5.789 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.604 4.560 3.821 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.834 3.610 4.696 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.795 0.782 6.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.682 1.535 6.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 4.372 -0.666 7.969 1.00 0.00 H new ATOM 0 HH2 TRP A 30 6.794 -0.298 7.794 1.00 0.00 H new ATOM 473 N GLU A 31 -0.465 2.883 3.210 1.00 0.00 N ATOM 474 CA GLU A 31 -1.911 3.068 3.150 1.00 0.00 C ATOM 475 C GLU A 31 -2.567 1.906 2.415 1.00 0.00 C ATOM 476 O GLU A 31 -2.107 1.490 1.351 1.00 0.00 O ATOM 477 CB GLU A 31 -2.239 4.383 2.444 1.00 0.00 C ATOM 478 CG GLU A 31 -2.144 5.579 3.406 1.00 0.00 C ATOM 479 CD GLU A 31 -0.798 5.579 4.117 1.00 0.00 C ATOM 480 OE1 GLU A 31 -0.683 4.931 5.179 1.00 0.00 O ATOM 481 OE2 GLU A 31 0.144 6.227 3.611 1.00 0.00 O ATOM 0 H GLU A 31 0.054 3.402 2.502 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.301 3.101 4.167 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.553 4.530 1.610 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.244 4.331 2.025 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.271 6.510 2.853 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.950 5.530 4.138 1.00 0.00 H new ATOM 488 N LYS A 32 -3.645 1.387 2.991 1.00 0.00 N ATOM 489 CA LYS A 32 -4.376 0.272 2.400 1.00 0.00 C ATOM 490 C LYS A 32 -5.238 0.760 1.239 1.00 0.00 C ATOM 491 O LYS A 32 -5.910 1.786 1.349 1.00 0.00 O ATOM 492 CB LYS A 32 -5.257 -0.380 3.466 1.00 0.00 C ATOM 493 CG LYS A 32 -5.926 -1.649 2.944 1.00 0.00 C ATOM 494 CD LYS A 32 -7.286 -1.865 3.599 1.00 0.00 C ATOM 495 CE LYS A 32 -7.157 -2.664 4.894 1.00 0.00 C ATOM 496 NZ LYS A 32 -7.338 -1.789 6.088 1.00 0.00 N ATOM 0 H LYS A 32 -4.034 1.723 3.872 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.664 -0.460 2.020 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.653 -0.620 4.341 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.020 0.327 3.790 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.047 -1.581 1.863 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.285 -2.508 3.140 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.748 -0.900 3.809 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.945 -2.391 2.909 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.900 -3.461 4.908 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.178 -3.141 4.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.245 -2.359 6.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.613 -1.043 6.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.282 -1.354 6.060 1.00 0.00 H new ATOM 510 N PRO A 33 -5.239 0.029 0.110 1.00 0.00 N ATOM 511 CA PRO A 33 -6.031 0.392 -1.064 1.00 0.00 C ATOM 512 C PRO A 33 -7.462 -0.115 -0.949 1.00 0.00 C ATOM 513 O PRO A 33 -7.721 -1.102 -0.258 1.00 0.00 O ATOM 514 CB PRO A 33 -5.295 -0.271 -2.221 1.00 0.00 C ATOM 515 CG PRO A 33 -4.524 -1.409 -1.623 1.00 0.00 C ATOM 516 CD PRO A 33 -4.480 -1.209 -0.120 1.00 0.00 C ATOM 0 HA PRO A 33 -6.121 1.471 -1.190 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.996 -0.628 -2.975 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.628 0.435 -2.715 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.998 -2.360 -1.867 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.514 -1.442 -2.033 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -4.928 -2.052 0.406 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.455 -1.118 0.238 1.00 0.00 H new ATOM 524 N GLN A 34 -8.393 0.567 -1.607 1.00 0.00 N ATOM 525 CA GLN A 34 -9.811 0.187 -1.557 1.00 0.00 C ATOM 526 C GLN A 34 -10.066 -1.158 -2.248 1.00 0.00 C ATOM 527 O GLN A 34 -10.870 -1.248 -3.177 1.00 0.00 O ATOM 528 CB GLN A 34 -10.679 1.288 -2.196 1.00 0.00 C ATOM 529 CG GLN A 34 -10.545 1.323 -3.730 1.00 0.00 C ATOM 530 CD GLN A 34 -11.919 1.194 -4.374 1.00 0.00 C ATOM 531 OE1 GLN A 34 -12.231 0.179 -4.996 1.00 0.00 O ATOM 532 NE2 GLN A 34 -12.742 2.226 -4.225 1.00 0.00 N ATOM 0 H GLN A 34 -8.197 1.386 -2.182 1.00 0.00 H new ATOM 0 HA GLN A 34 -10.086 0.075 -0.508 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.723 1.125 -1.929 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.392 2.257 -1.786 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -10.074 2.255 -4.041 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -9.899 0.512 -4.066 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -12.440 3.047 -3.701 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -13.676 2.197 -4.635 1.00 0.00 H new ATOM 541 N GLU A 35 -9.391 -2.208 -1.782 1.00 0.00 N ATOM 542 CA GLU A 35 -9.557 -3.540 -2.352 1.00 0.00 C ATOM 543 C GLU A 35 -8.738 -4.575 -1.575 1.00 0.00 C ATOM 544 O GLU A 35 -8.264 -5.558 -2.146 1.00 0.00 O ATOM 545 CB GLU A 35 -9.150 -3.502 -3.824 1.00 0.00 C ATOM 546 CG GLU A 35 -7.632 -3.598 -4.019 1.00 0.00 C ATOM 547 CD GLU A 35 -7.136 -2.439 -4.872 1.00 0.00 C ATOM 548 OE1 GLU A 35 -7.633 -1.308 -4.687 1.00 0.00 O ATOM 549 OE2 GLU A 35 -6.248 -2.660 -5.723 1.00 0.00 O ATOM 0 H GLU A 35 -8.725 -2.160 -1.011 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.602 -3.840 -2.277 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.633 -4.324 -4.352 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.513 -2.578 -4.274 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.132 -3.586 -3.050 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.379 -4.545 -4.496 1.00 0.00 H new ATOM 556 N LEU A 36 -8.567 -4.342 -0.279 1.00 0.00 N ATOM 557 CA LEU A 36 -7.796 -5.244 0.566 1.00 0.00 C ATOM 558 C LEU A 36 -8.256 -5.138 2.015 1.00 0.00 C ATOM 559 O LEU A 36 -7.446 -4.942 2.920 1.00 0.00 O ATOM 560 CB LEU A 36 -6.316 -4.892 0.464 1.00 0.00 C ATOM 561 CG LEU A 36 -5.437 -6.004 1.023 1.00 0.00 C ATOM 562 CD1 LEU A 36 -5.645 -7.296 0.240 1.00 0.00 C ATOM 563 CD2 LEU A 36 -3.969 -5.588 0.988 1.00 0.00 C ATOM 0 H LEU A 36 -8.953 -3.534 0.210 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.951 -6.268 0.228 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.055 -4.710 -0.579 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.123 -3.967 1.007 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.722 -6.182 2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.009 -8.079 0.654 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.689 -7.601 0.312 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.386 -7.133 -0.806 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.353 -6.392 1.390 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.673 -5.384 -0.041 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.831 -4.690 1.590 1.00 0.00 H new ATOM 575 N LYS A 37 -9.562 -5.265 2.227 1.00 0.00 N ATOM 576 CA LYS A 37 -10.133 -5.182 3.568 1.00 0.00 C ATOM 577 C LYS A 37 -10.523 -6.569 4.068 1.00 0.00 C ATOM 578 O LYS A 37 -10.049 -7.566 3.486 1.00 0.00 O ATOM 579 CB LYS A 37 -11.357 -4.270 3.560 1.00 0.00 C ATOM 580 CG LYS A 37 -11.000 -2.867 3.074 1.00 0.00 C ATOM 581 CD LYS A 37 -11.528 -1.800 4.031 1.00 0.00 C ATOM 582 CE LYS A 37 -12.312 -0.722 3.286 1.00 0.00 C ATOM 583 NZ LYS A 37 -12.637 0.427 4.180 1.00 0.00 N ATOM 584 OXT LYS A 37 -11.302 -6.653 5.040 1.00 0.00 O ATOM 0 H LYS A 37 -10.246 -5.426 1.487 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.382 -4.766 4.240 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.126 -4.696 2.916 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.778 -4.213 4.564 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.918 -2.775 2.984 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.417 -2.706 2.080 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.169 -2.266 4.780 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.694 -1.343 4.564 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.730 -0.370 2.434 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.233 -1.148 2.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.170 1.143 3.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.212 0.093 4.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.756 0.847 4.539 1.00 0.00 H new TER 598 LYS A 37