USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 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 37 THR OG1 : rot 100:sc= 0.88 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -163:sc= 0.98 (180deg=-0.0312) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 GLN : amide:sc= 0.676 K(o=0.68,f=-2.4) USER MOD Single : A 14 ASN : amide:sc= 0.962 K(o=0.96,f=-3.2!) USER MOD Single : A 18 LYS NZ :NH3+ 157:sc= 0.639 (180deg=0.265) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc=-0.00047 X(o=-0.00047,f=-0.067) USER MOD Single : A 26 LYS NZ :NH3+ 176:sc= 1.24 (180deg=1.17) USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= 0.569 (180deg=0.458) USER MOD Single : A 35 HIS :FLIP no HD1:sc= -1.14 F(o=-2.2,f=-1.1) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N ALA A 5 28.260 20.346 27.769 1.00 0.00 N ATOM 76 CA ALA A 5 28.681 20.859 26.462 1.00 0.00 C ATOM 77 C ALA A 5 27.563 20.805 25.391 1.00 0.00 C ATOM 78 O ALA A 5 27.828 20.614 24.198 1.00 0.00 O ATOM 79 CB ALA A 5 30.004 20.212 26.048 1.00 0.00 C ATOM 0 HA ALA A 5 28.872 21.928 26.555 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.310 20.599 25.076 1.00 0.00 H new ATOM 0 HB2 ALA A 5 30.770 20.444 26.788 1.00 0.00 H new ATOM 0 HB3 ALA A 5 29.876 19.131 25.985 1.00 0.00 H new ATOM 85 N LYS A 6 26.306 20.961 25.839 1.00 0.00 N ATOM 86 CA LYS A 6 25.082 21.019 25.015 1.00 0.00 C ATOM 87 C LYS A 6 24.236 22.280 25.266 1.00 0.00 C ATOM 88 O LYS A 6 23.219 22.475 24.607 1.00 0.00 O ATOM 89 CB LYS A 6 24.272 19.719 25.176 1.00 0.00 C ATOM 90 CG LYS A 6 25.018 18.552 24.516 1.00 0.00 C ATOM 91 CD LYS A 6 24.245 17.235 24.589 1.00 0.00 C ATOM 92 CE LYS A 6 25.173 16.143 24.059 1.00 0.00 C ATOM 93 NZ LYS A 6 24.580 14.796 24.153 1.00 0.00 N1+ ATOM 0 H LYS A 6 26.104 21.055 26.834 1.00 0.00 H new ATOM 0 HA LYS A 6 25.393 21.100 23.973 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.113 19.508 26.234 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.288 19.835 24.723 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.213 18.796 23.472 1.00 0.00 H new ATOM 0 HG3 LYS A 6 25.987 18.426 25.000 1.00 0.00 H new ATOM 0 HD2 LYS A 6 23.944 17.021 25.614 1.00 0.00 H new ATOM 0 HD3 LYS A 6 23.334 17.289 23.994 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.420 16.355 23.019 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.108 16.164 24.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 25.251 14.094 23.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 24.369 14.578 25.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 23.701 14.764 23.597 1.00 0.00 H new ATOM 107 N ASN A 7 24.643 23.153 26.198 1.00 0.00 N ATOM 108 CA ASN A 7 23.917 24.404 26.512 1.00 0.00 C ATOM 109 C ASN A 7 24.818 25.617 26.812 1.00 0.00 C ATOM 110 O ASN A 7 24.326 26.712 27.082 1.00 0.00 O ATOM 111 CB ASN A 7 22.914 24.151 27.649 1.00 0.00 C ATOM 112 CG ASN A 7 21.628 23.575 27.095 1.00 0.00 C ATOM 113 OD1 ASN A 7 20.813 24.272 26.499 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.467 22.280 27.168 1.00 0.00 N ATOM 0 H ASN A 7 25.484 23.017 26.759 1.00 0.00 H new ATOM 0 HA ASN A 7 23.385 24.684 25.603 1.00 0.00 H new ATOM 0 HB2 ASN A 7 23.345 23.464 28.377 1.00 0.00 H new ATOM 0 HB3 ASN A 7 22.707 25.083 28.175 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.659 21.841 26.727 1.00 0.00 H new ATOM 0 HD22 ASN A 7 22.150 21.708 27.666 1.00 0.00 H new ATOM 121 N GLN A 8 26.133 25.427 26.753 1.00 0.00 N ATOM 122 CA GLN A 8 27.169 26.450 26.927 1.00 0.00 C ATOM 123 C GLN A 8 27.956 26.697 25.628 1.00 0.00 C ATOM 124 O GLN A 8 29.129 27.061 25.663 1.00 0.00 O ATOM 125 CB GLN A 8 28.068 26.110 28.111 1.00 0.00 C ATOM 126 CG GLN A 8 28.624 24.679 28.087 1.00 0.00 C ATOM 127 CD GLN A 8 27.693 23.781 28.874 1.00 0.00 C ATOM 128 OE1 GLN A 8 26.926 22.985 28.333 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.679 23.998 30.166 1.00 0.00 N ATOM 0 H GLN A 8 26.530 24.505 26.573 1.00 0.00 H new ATOM 0 HA GLN A 8 26.678 27.395 27.159 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.902 26.812 28.133 1.00 0.00 H new ATOM 0 HB3 GLN A 8 27.505 26.254 29.033 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.711 24.325 27.060 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.625 24.656 28.518 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.331 24.666 30.578 1.00 0.00 H new ATOM 0 HE22 GLN A 8 27.016 23.499 30.760 1.00 0.00 H new ATOM 138 N PHE A 9 27.331 26.456 24.469 1.00 0.00 N ATOM 139 CA PHE A 9 27.946 26.652 23.145 1.00 0.00 C ATOM 140 C PHE A 9 29.201 25.787 22.962 1.00 0.00 C ATOM 141 O PHE A 9 30.228 26.224 22.448 1.00 0.00 O ATOM 142 CB PHE A 9 28.169 28.154 22.902 1.00 0.00 C ATOM 143 CG PHE A 9 26.909 28.966 23.156 1.00 0.00 C ATOM 144 CD1 PHE A 9 25.960 29.115 22.126 1.00 0.00 C ATOM 145 CD2 PHE A 9 26.627 29.458 24.445 1.00 0.00 C ATOM 146 CE1 PHE A 9 24.735 29.752 22.388 1.00 0.00 C ATOM 147 CE2 PHE A 9 25.401 30.093 24.711 1.00 0.00 C ATOM 148 CZ PHE A 9 24.456 30.234 23.679 1.00 0.00 C ATOM 0 H PHE A 9 26.371 26.115 24.421 1.00 0.00 H new ATOM 0 HA PHE A 9 27.265 26.302 22.369 1.00 0.00 H new ATOM 0 HB2 PHE A 9 28.968 28.512 23.552 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.500 28.310 21.875 1.00 0.00 H new ATOM 0 HD1 PHE A 9 26.173 28.740 21.136 1.00 0.00 H new ATOM 0 HD2 PHE A 9 27.356 29.347 25.234 1.00 0.00 H new ATOM 0 HE1 PHE A 9 24.008 29.871 21.598 1.00 0.00 H new ATOM 0 HE2 PHE A 9 25.187 30.470 25.700 1.00 0.00 H new ATOM 0 HZ PHE A 9 23.510 30.715 23.879 1.00 0.00 H new ATOM 158 N GLY A 10 29.149 24.568 23.509 1.00 0.00 N ATOM 159 CA GLY A 10 30.274 23.635 23.569 1.00 0.00 C ATOM 160 C GLY A 10 31.487 24.128 24.369 1.00 0.00 C ATOM 161 O GLY A 10 32.522 23.464 24.334 1.00 0.00 O ATOM 0 H GLY A 10 28.300 24.195 23.933 1.00 0.00 H new ATOM 0 HA2 GLY A 10 29.926 22.699 24.006 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.596 23.412 22.552 1.00 0.00 H new ATOM 165 N CYS A 11 31.395 25.268 25.061 1.00 0.00 N ATOM 166 CA CYS A 11 32.507 25.968 25.679 1.00 0.00 C ATOM 167 C CYS A 11 32.450 25.837 27.193 1.00 0.00 C ATOM 168 O CYS A 11 31.489 26.247 27.838 1.00 0.00 O ATOM 169 CB CYS A 11 32.504 27.416 25.217 1.00 0.00 C ATOM 170 SG CYS A 11 34.139 28.166 25.222 1.00 0.00 S ATOM 0 H CYS A 11 30.503 25.741 25.207 1.00 0.00 H new ATOM 0 HA CYS A 11 33.450 25.518 25.368 1.00 0.00 H new ATOM 0 HB2 CYS A 11 32.091 27.468 24.210 1.00 0.00 H new ATOM 0 HB3 CYS A 11 31.844 27.995 25.863 1.00 0.00 H new ATOM 175 N PHE A 12 33.483 25.219 27.750 1.00 0.00 N ATOM 176 CA PHE A 12 33.520 24.869 29.166 1.00 0.00 C ATOM 177 C PHE A 12 34.962 24.820 29.680 1.00 0.00 C ATOM 178 O PHE A 12 35.888 25.137 28.928 1.00 0.00 O ATOM 179 CB PHE A 12 32.766 23.543 29.403 1.00 0.00 C ATOM 180 CG PHE A 12 33.549 22.263 29.143 1.00 0.00 C ATOM 181 CD1 PHE A 12 33.804 21.376 30.210 1.00 0.00 C ATOM 182 CD2 PHE A 12 34.040 21.976 27.852 1.00 0.00 C ATOM 183 CE1 PHE A 12 34.569 20.215 29.998 1.00 0.00 C ATOM 184 CE2 PHE A 12 34.797 20.811 27.635 1.00 0.00 C ATOM 185 CZ PHE A 12 35.066 19.943 28.709 1.00 0.00 C ATOM 0 H PHE A 12 34.319 24.946 27.234 1.00 0.00 H new ATOM 0 HA PHE A 12 33.011 25.644 29.739 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.419 23.527 30.436 1.00 0.00 H new ATOM 0 HB3 PHE A 12 31.880 23.536 28.769 1.00 0.00 H new ATOM 0 HD1 PHE A 12 33.410 21.589 31.193 1.00 0.00 H new ATOM 0 HD2 PHE A 12 33.835 22.649 27.033 1.00 0.00 H new ATOM 0 HE1 PHE A 12 34.773 19.539 30.815 1.00 0.00 H new ATOM 0 HE2 PHE A 12 35.171 20.583 26.648 1.00 0.00 H new ATOM 0 HZ PHE A 12 35.661 19.057 28.543 1.00 0.00 H new ATOM 195 N ALA A 13 35.157 24.437 30.948 1.00 0.00 N ATOM 196 CA ALA A 13 36.466 24.338 31.602 1.00 0.00 C ATOM 197 C ALA A 13 37.330 25.613 31.468 1.00 0.00 C ATOM 198 O ALA A 13 38.564 25.542 31.435 1.00 0.00 O ATOM 199 CB ALA A 13 37.158 23.052 31.135 1.00 0.00 C ATOM 0 H ALA A 13 34.386 24.180 31.564 1.00 0.00 H new ATOM 0 HA ALA A 13 36.315 24.269 32.679 1.00 0.00 H new ATOM 0 HB1 ALA A 13 38.133 22.968 31.615 1.00 0.00 H new ATOM 0 HB2 ALA A 13 36.546 22.191 31.404 1.00 0.00 H new ATOM 0 HB3 ALA A 13 37.288 23.081 30.053 1.00 0.00 H new ATOM 205 N ASN A 14 36.668 26.772 31.382 1.00 0.00 N ATOM 206 CA ASN A 14 37.234 28.096 31.149 1.00 0.00 C ATOM 207 C ASN A 14 38.015 28.288 29.820 1.00 0.00 C ATOM 208 O ASN A 14 38.875 29.175 29.738 1.00 0.00 O ATOM 209 CB ASN A 14 37.989 28.536 32.421 1.00 0.00 C ATOM 210 CG ASN A 14 37.631 29.931 32.794 1.00 0.00 C ATOM 211 OD1 ASN A 14 36.803 30.191 33.652 1.00 0.00 O ATOM 212 ND2 ASN A 14 38.209 30.862 32.102 1.00 0.00 N ATOM 0 H ASN A 14 35.653 26.807 31.481 1.00 0.00 H new ATOM 0 HA ASN A 14 36.405 28.781 30.973 1.00 0.00 H new ATOM 0 HB2 ASN A 14 37.748 27.862 33.243 1.00 0.00 H new ATOM 0 HB3 ASN A 14 39.064 28.464 32.254 1.00 0.00 H new ATOM 0 HD21 ASN A 14 37.975 31.841 32.268 1.00 0.00 H new ATOM 0 HD22 ASN A 14 38.898 30.616 31.391 1.00 0.00 H new ATOM 219 N VAL A 15 37.746 27.484 28.779 1.00 0.00 N ATOM 220 CA VAL A 15 38.522 27.490 27.521 1.00 0.00 C ATOM 221 C VAL A 15 37.877 28.444 26.499 1.00 0.00 C ATOM 222 O VAL A 15 36.937 29.183 26.790 1.00 0.00 O ATOM 223 CB VAL A 15 38.715 26.036 27.000 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.731 25.877 25.850 1.00 0.00 C ATOM 225 CG2 VAL A 15 39.240 25.125 28.117 1.00 0.00 C ATOM 0 H VAL A 15 36.982 26.808 28.783 1.00 0.00 H new ATOM 0 HA VAL A 15 39.524 27.879 27.701 1.00 0.00 H new ATOM 0 HB VAL A 15 37.722 25.767 26.640 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.792 24.828 25.561 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.409 26.471 24.995 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.712 26.219 26.181 1.00 0.00 H new ATOM 0 HG21 VAL A 15 39.368 24.113 27.732 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.199 25.502 28.473 1.00 0.00 H new ATOM 0 HG23 VAL A 15 38.527 25.112 28.941 1.00 0.00 H new ATOM 235 N ASP A 16 38.378 28.449 25.273 1.00 0.00 N ATOM 236 CA ASP A 16 37.758 29.086 24.120 1.00 0.00 C ATOM 237 C ASP A 16 37.621 28.029 23.049 1.00 0.00 C ATOM 238 O ASP A 16 38.330 27.964 22.048 1.00 0.00 O ATOM 239 CB ASP A 16 38.530 30.345 23.705 1.00 0.00 C ATOM 240 CG ASP A 16 37.722 31.162 22.706 1.00 0.00 C ATOM 241 OD1 ASP A 16 38.057 31.154 21.495 1.00 0.00 O ATOM 242 OD2 ASP A 16 36.745 31.815 23.150 1.00 0.00 O1- ATOM 0 H ASP A 16 39.261 27.992 25.045 1.00 0.00 H new ATOM 0 HA ASP A 16 36.760 29.463 24.343 1.00 0.00 H new ATOM 0 HB2 ASP A 16 38.750 30.950 24.585 1.00 0.00 H new ATOM 0 HB3 ASP A 16 39.486 30.063 23.264 1.00 0.00 H new ATOM 247 N VAL A 17 36.726 27.119 23.397 1.00 0.00 N ATOM 248 CA VAL A 17 36.409 25.901 22.690 1.00 0.00 C ATOM 249 C VAL A 17 35.636 26.226 21.409 1.00 0.00 C ATOM 250 O VAL A 17 34.863 27.183 21.361 1.00 0.00 O ATOM 251 CB VAL A 17 35.583 25.007 23.613 1.00 0.00 C ATOM 252 CG1 VAL A 17 35.590 23.574 23.051 1.00 0.00 C ATOM 253 CG2 VAL A 17 36.013 24.871 25.065 1.00 0.00 C ATOM 0 H VAL A 17 36.165 27.225 24.242 1.00 0.00 H new ATOM 0 HA VAL A 17 37.323 25.380 22.405 1.00 0.00 H new ATOM 0 HB VAL A 17 34.618 25.514 23.630 1.00 0.00 H new ATOM 0 HG11 VAL A 17 35.003 22.925 23.701 1.00 0.00 H new ATOM 0 HG12 VAL A 17 35.156 23.573 22.051 1.00 0.00 H new ATOM 0 HG13 VAL A 17 36.615 23.207 23.002 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.326 24.204 25.587 1.00 0.00 H new ATOM 0 HG22 VAL A 17 37.022 24.460 25.109 1.00 0.00 H new ATOM 0 HG23 VAL A 17 36.000 25.851 25.542 1.00 0.00 H new ATOM 263 N LYS A 18 35.815 25.426 20.359 1.00 0.00 N ATOM 264 CA LYS A 18 35.344 25.751 18.998 1.00 0.00 C ATOM 265 C LYS A 18 33.835 25.644 18.717 1.00 0.00 C ATOM 266 O LYS A 18 33.419 26.002 17.616 1.00 0.00 O ATOM 267 CB LYS A 18 36.250 25.108 17.933 1.00 0.00 C ATOM 268 CG LYS A 18 37.687 25.662 17.883 1.00 0.00 C ATOM 269 CD LYS A 18 37.787 27.199 17.816 1.00 0.00 C ATOM 270 CE LYS A 18 38.029 27.799 19.206 1.00 0.00 C ATOM 271 NZ LYS A 18 37.693 29.240 19.298 1.00 0.00 N1+ ATOM 0 H LYS A 18 36.293 24.527 20.421 1.00 0.00 H new ATOM 0 HA LYS A 18 35.456 26.833 18.926 1.00 0.00 H new ATOM 0 HB2 LYS A 18 36.296 24.035 18.116 1.00 0.00 H new ATOM 0 HB3 LYS A 18 35.789 25.245 16.955 1.00 0.00 H new ATOM 0 HG2 LYS A 18 38.226 25.315 18.765 1.00 0.00 H new ATOM 0 HG3 LYS A 18 38.193 25.241 17.014 1.00 0.00 H new ATOM 0 HD2 LYS A 18 38.599 27.485 17.147 1.00 0.00 H new ATOM 0 HD3 LYS A 18 36.868 27.608 17.395 1.00 0.00 H new ATOM 0 HE2 LYS A 18 37.437 27.249 19.938 1.00 0.00 H new ATOM 0 HE3 LYS A 18 39.076 27.661 19.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 37.501 29.489 20.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 38.492 29.806 18.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 36.850 29.437 18.722 1.00 0.00 H new ATOM 285 N GLY A 19 33.004 25.265 19.691 1.00 0.00 N ATOM 286 CA GLY A 19 31.547 25.498 19.601 1.00 0.00 C ATOM 287 C GLY A 19 31.234 27.011 19.719 1.00 0.00 C ATOM 288 O GLY A 19 30.253 27.512 19.168 1.00 0.00 O ATOM 0 H GLY A 19 33.304 24.799 20.547 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.169 25.115 18.653 1.00 0.00 H new ATOM 0 HA3 GLY A 19 31.035 24.951 20.393 1.00 0.00 H new ATOM 292 N ASP A 20 32.171 27.730 20.351 1.00 0.00 N ATOM 293 CA ASP A 20 32.350 29.173 20.459 1.00 0.00 C ATOM 294 C ASP A 20 31.198 30.025 21.003 1.00 0.00 C ATOM 295 O ASP A 20 30.288 30.452 20.287 1.00 0.00 O ATOM 296 CB ASP A 20 32.878 29.750 19.142 1.00 0.00 C ATOM 297 CG ASP A 20 34.401 29.781 19.063 1.00 0.00 C ATOM 298 OD1 ASP A 20 34.989 29.302 18.068 1.00 0.00 O ATOM 299 OD2 ASP A 20 35.047 30.408 19.931 1.00 0.00 O1- ATOM 0 H ASP A 20 32.911 27.247 20.860 1.00 0.00 H new ATOM 0 HA ASP A 20 33.084 29.252 21.261 1.00 0.00 H new ATOM 0 HB2 ASP A 20 32.490 29.158 18.313 1.00 0.00 H new ATOM 0 HB3 ASP A 20 32.494 30.763 19.017 1.00 0.00 H new ATOM 304 N CYS A 21 31.378 30.460 22.251 1.00 0.00 N ATOM 305 CA CYS A 21 30.571 31.517 22.851 1.00 0.00 C ATOM 306 C CYS A 21 30.722 32.826 22.045 1.00 0.00 C ATOM 307 O CYS A 21 29.757 33.564 21.836 1.00 0.00 O ATOM 308 CB CYS A 21 31.067 31.688 24.294 1.00 0.00 C ATOM 309 SG CYS A 21 30.259 32.965 25.281 1.00 0.00 S ATOM 0 H CYS A 21 32.092 30.085 22.875 1.00 0.00 H new ATOM 0 HA CYS A 21 29.511 31.262 22.844 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.951 30.735 24.809 1.00 0.00 H new ATOM 0 HB3 CYS A 21 32.135 31.906 24.264 1.00 0.00 H new ATOM 314 N LYS A 22 31.928 33.052 21.497 1.00 0.00 N ATOM 315 CA LYS A 22 32.269 34.098 20.522 1.00 0.00 C ATOM 316 C LYS A 22 31.244 34.206 19.388 1.00 0.00 C ATOM 317 O LYS A 22 30.760 35.303 19.133 1.00 0.00 O ATOM 318 CB LYS A 22 33.677 33.781 19.981 1.00 0.00 C ATOM 319 CG LYS A 22 34.272 34.818 19.014 1.00 0.00 C ATOM 320 CD LYS A 22 34.823 36.088 19.679 1.00 0.00 C ATOM 321 CE LYS A 22 35.964 35.870 20.687 1.00 0.00 C ATOM 322 NZ LYS A 22 37.117 35.139 20.108 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.735 32.477 21.737 1.00 0.00 H new ATOM 0 HA LYS A 22 32.254 35.071 21.013 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.355 33.671 20.828 1.00 0.00 H new ATOM 0 HB3 LYS A 22 33.642 32.817 19.473 1.00 0.00 H new ATOM 0 HG2 LYS A 22 35.075 34.345 18.448 1.00 0.00 H new ATOM 0 HG3 LYS A 22 33.503 35.106 18.297 1.00 0.00 H new ATOM 0 HD2 LYS A 22 35.176 36.761 18.898 1.00 0.00 H new ATOM 0 HD3 LYS A 22 34.003 36.594 20.189 1.00 0.00 H new ATOM 0 HE2 LYS A 22 36.303 36.837 21.058 1.00 0.00 H new ATOM 0 HE3 LYS A 22 35.583 35.315 21.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 37.853 35.022 20.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 36.805 34.204 19.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 37.503 35.678 19.307 1.00 0.00 H new ATOM 336 N ARG A 23 30.874 33.098 18.730 1.00 0.00 N ATOM 337 CA ARG A 23 29.990 33.088 17.549 1.00 0.00 C ATOM 338 C ARG A 23 28.527 33.364 17.894 1.00 0.00 C ATOM 339 O ARG A 23 27.848 34.053 17.133 1.00 0.00 O ATOM 340 CB ARG A 23 30.162 31.743 16.830 1.00 0.00 C ATOM 341 CG ARG A 23 31.529 31.669 16.121 1.00 0.00 C ATOM 342 CD ARG A 23 31.817 30.273 15.565 1.00 0.00 C ATOM 343 NE ARG A 23 30.783 29.836 14.622 1.00 0.00 N ATOM 344 CZ ARG A 23 30.467 28.589 14.325 1.00 0.00 C ATOM 345 NH1 ARG A 23 31.129 27.574 14.798 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 29.468 28.339 13.536 1.00 0.00 N ATOM 0 H ARG A 23 31.184 32.166 19.006 1.00 0.00 H new ATOM 0 HA ARG A 23 30.281 33.904 16.888 1.00 0.00 H new ATOM 0 HB2 ARG A 23 30.076 30.928 17.549 1.00 0.00 H new ATOM 0 HB3 ARG A 23 29.362 31.611 16.101 1.00 0.00 H new ATOM 0 HG2 ARG A 23 31.554 32.394 15.308 1.00 0.00 H new ATOM 0 HG3 ARG A 23 32.316 31.948 16.822 1.00 0.00 H new ATOM 0 HD2 ARG A 23 32.786 30.274 15.066 1.00 0.00 H new ATOM 0 HD3 ARG A 23 31.882 29.561 16.388 1.00 0.00 H new ATOM 0 HE ARG A 23 30.255 30.569 14.148 1.00 0.00 H new ATOM 0 HH11 ARG A 23 31.922 27.728 15.421 1.00 0.00 H new ATOM 0 HH12 ARG A 23 30.855 26.624 14.546 1.00 0.00 H new ATOM 0 HH21 ARG A 23 28.924 29.107 13.143 1.00 0.00 H new ATOM 0 HH22 ARG A 23 29.227 27.374 13.309 1.00 0.00 H new ATOM 360 N HIS A 24 28.061 32.918 19.060 1.00 0.00 N ATOM 361 CA HIS A 24 26.749 33.294 19.612 1.00 0.00 C ATOM 362 C HIS A 24 26.679 34.800 19.901 1.00 0.00 C ATOM 363 O HIS A 24 25.768 35.473 19.414 1.00 0.00 O ATOM 364 CB HIS A 24 26.457 32.413 20.838 1.00 0.00 C ATOM 365 CG HIS A 24 25.630 33.043 21.932 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.234 33.143 21.979 1.00 0.00 N ATOM 367 CD2 HIS A 24 26.148 33.502 23.105 1.00 0.00 C ATOM 368 CE1 HIS A 24 23.952 33.611 23.209 1.00 0.00 C ATOM 369 NE2 HIS A 24 25.078 33.866 23.888 1.00 0.00 N ATOM 0 H HIS A 24 28.585 32.279 19.658 1.00 0.00 H new ATOM 0 HA HIS A 24 25.963 33.111 18.880 1.00 0.00 H new ATOM 0 HB2 HIS A 24 25.946 31.512 20.498 1.00 0.00 H new ATOM 0 HB3 HIS A 24 27.408 32.097 21.267 1.00 0.00 H new ATOM 0 HD2 HIS A 24 27.193 33.567 23.368 1.00 0.00 H new ATOM 0 HE1 HIS A 24 22.955 33.760 23.595 1.00 0.00 H new ATOM 0 HE2 HIS A 24 25.132 34.263 24.826 1.00 0.00 H new ATOM 377 N CYS A 25 27.684 35.350 20.590 1.00 0.00 N ATOM 378 CA CYS A 25 27.777 36.784 20.886 1.00 0.00 C ATOM 379 C CYS A 25 27.968 37.658 19.635 1.00 0.00 C ATOM 380 O CYS A 25 27.438 38.768 19.577 1.00 0.00 O ATOM 381 CB CYS A 25 28.917 36.997 21.886 1.00 0.00 C ATOM 382 SG CYS A 25 28.490 36.548 23.588 1.00 0.00 S ATOM 0 H CYS A 25 28.464 34.807 20.962 1.00 0.00 H new ATOM 0 HA CYS A 25 26.826 37.103 21.314 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.779 36.409 21.571 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.219 38.044 21.861 1.00 0.00 H new ATOM 387 N LYS A 26 28.650 37.171 18.588 1.00 0.00 N ATOM 388 CA LYS A 26 28.939 37.975 17.385 1.00 0.00 C ATOM 389 C LYS A 26 27.690 38.304 16.558 1.00 0.00 C ATOM 390 O LYS A 26 27.668 39.332 15.886 1.00 0.00 O ATOM 391 CB LYS A 26 30.088 37.333 16.583 1.00 0.00 C ATOM 392 CG LYS A 26 30.809 38.338 15.663 1.00 0.00 C ATOM 393 CD LYS A 26 32.345 38.211 15.687 1.00 0.00 C ATOM 394 CE LYS A 26 32.943 38.586 17.054 1.00 0.00 C ATOM 395 NZ LYS A 26 34.421 38.712 17.002 1.00 0.00 N1+ ATOM 0 H LYS A 26 29.015 36.219 18.548 1.00 0.00 H new ATOM 0 HA LYS A 26 29.287 38.957 17.706 1.00 0.00 H new ATOM 0 HB2 LYS A 26 30.810 36.899 17.275 1.00 0.00 H new ATOM 0 HB3 LYS A 26 29.692 36.515 15.981 1.00 0.00 H new ATOM 0 HG2 LYS A 26 30.458 38.197 14.641 1.00 0.00 H new ATOM 0 HG3 LYS A 26 30.533 39.350 15.959 1.00 0.00 H new ATOM 0 HD2 LYS A 26 32.626 37.188 15.439 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.772 38.854 14.918 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.511 39.528 17.392 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.670 37.828 17.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 34.775 39.031 17.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 34.840 37.789 16.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 34.685 39.404 16.272 1.00 0.00 H new ATOM 409 N ALA A 27 26.613 37.527 16.686 1.00 0.00 N ATOM 410 CA ALA A 27 25.294 37.855 16.130 1.00 0.00 C ATOM 411 C ALA A 27 24.562 38.972 16.912 1.00 0.00 C ATOM 412 O ALA A 27 23.723 39.684 16.356 1.00 0.00 O ATOM 413 CB ALA A 27 24.465 36.573 16.113 1.00 0.00 C ATOM 0 H ALA A 27 26.630 36.638 17.186 1.00 0.00 H new ATOM 0 HA ALA A 27 25.430 38.249 15.123 1.00 0.00 H new ATOM 0 HB1 ALA A 27 23.477 36.784 15.704 1.00 0.00 H new ATOM 0 HB2 ALA A 27 24.962 35.826 15.494 1.00 0.00 H new ATOM 0 HB3 ALA A 27 24.363 36.192 17.129 1.00 0.00 H new ATOM 419 N GLU A 28 24.906 39.168 18.186 1.00 0.00 N ATOM 420 CA GLU A 28 24.485 40.308 19.018 1.00 0.00 C ATOM 421 C GLU A 28 25.471 41.501 18.882 1.00 0.00 C ATOM 422 O GLU A 28 25.396 42.471 19.640 1.00 0.00 O ATOM 423 CB GLU A 28 24.308 39.856 20.486 1.00 0.00 C ATOM 424 CG GLU A 28 23.298 38.712 20.707 1.00 0.00 C ATOM 425 CD GLU A 28 21.967 39.164 21.319 1.00 0.00 C ATOM 426 OE1 GLU A 28 21.927 39.444 22.544 1.00 0.00 O ATOM 427 OE2 GLU A 28 20.952 39.247 20.587 1.00 0.00 O1- ATOM 0 H GLU A 28 25.507 38.516 18.690 1.00 0.00 H new ATOM 0 HA GLU A 28 23.519 40.666 18.662 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.278 39.541 20.871 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.993 40.715 21.078 1.00 0.00 H new ATOM 0 HG2 GLU A 28 23.100 38.226 19.751 1.00 0.00 H new ATOM 0 HG3 GLU A 28 23.750 37.963 21.358 1.00 0.00 H new ATOM 434 N ASP A 29 26.396 41.420 17.909 1.00 0.00 N ATOM 435 CA ASP A 29 27.520 42.330 17.642 1.00 0.00 C ATOM 436 C ASP A 29 28.508 42.481 18.821 1.00 0.00 C ATOM 437 O ASP A 29 29.046 43.562 19.071 1.00 0.00 O ATOM 438 CB ASP A 29 27.032 43.651 17.017 1.00 0.00 C ATOM 439 CG ASP A 29 26.318 43.429 15.682 1.00 0.00 C ATOM 440 OD1 ASP A 29 26.925 42.868 14.736 1.00 0.00 O ATOM 441 OD2 ASP A 29 25.133 43.820 15.552 1.00 0.00 O1- ATOM 0 H ASP A 29 26.373 40.654 17.236 1.00 0.00 H new ATOM 0 HA ASP A 29 28.142 41.856 16.883 1.00 0.00 H new ATOM 0 HB2 ASP A 29 26.356 44.151 17.710 1.00 0.00 H new ATOM 0 HB3 ASP A 29 27.883 44.316 16.866 1.00 0.00 H new ATOM 446 N LYS A 30 28.774 41.385 19.546 1.00 0.00 N ATOM 447 CA LYS A 30 29.705 41.333 20.688 1.00 0.00 C ATOM 448 C LYS A 30 30.776 40.241 20.561 1.00 0.00 C ATOM 449 O LYS A 30 30.662 39.311 19.767 1.00 0.00 O ATOM 450 CB LYS A 30 28.923 41.091 21.999 1.00 0.00 C ATOM 451 CG LYS A 30 27.774 42.057 22.310 1.00 0.00 C ATOM 452 CD LYS A 30 28.261 43.485 22.582 1.00 0.00 C ATOM 453 CE LYS A 30 27.086 44.467 22.594 1.00 0.00 C ATOM 454 NZ LYS A 30 26.511 44.651 21.239 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.337 40.484 19.351 1.00 0.00 H new ATOM 0 HA LYS A 30 30.214 42.297 20.699 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.517 40.080 21.970 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.630 41.127 22.828 1.00 0.00 H new ATOM 0 HG2 LYS A 30 27.077 42.068 21.472 1.00 0.00 H new ATOM 0 HG3 LYS A 30 27.223 41.693 23.178 1.00 0.00 H new ATOM 0 HD2 LYS A 30 28.780 43.521 23.540 1.00 0.00 H new ATOM 0 HD3 LYS A 30 28.980 43.781 21.818 1.00 0.00 H new ATOM 0 HE2 LYS A 30 26.313 44.102 23.271 1.00 0.00 H new ATOM 0 HE3 LYS A 30 27.420 45.430 22.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 25.848 45.453 21.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 27.276 44.842 20.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 26.005 43.787 20.956 1.00 0.00 H new ATOM 468 N GLU A 31 31.820 40.338 21.377 1.00 0.00 N ATOM 469 CA GLU A 31 32.762 39.241 21.629 1.00 0.00 C ATOM 470 C GLU A 31 32.125 38.272 22.635 1.00 0.00 C ATOM 471 O GLU A 31 31.210 38.669 23.354 1.00 0.00 O ATOM 472 CB GLU A 31 34.065 39.747 22.259 1.00 0.00 C ATOM 473 CG GLU A 31 34.782 40.877 21.507 1.00 0.00 C ATOM 474 CD GLU A 31 35.311 40.535 20.110 1.00 0.00 C ATOM 475 OE1 GLU A 31 35.918 41.438 19.488 1.00 0.00 O ATOM 476 OE2 GLU A 31 35.156 39.397 19.603 1.00 0.00 O1- ATOM 0 H GLU A 31 32.043 41.190 21.891 1.00 0.00 H new ATOM 0 HA GLU A 31 32.983 38.765 20.674 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.847 40.092 23.270 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.752 38.906 22.351 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.094 41.717 21.416 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.620 41.216 22.117 1.00 0.00 H new ATOM 483 N GLY A 32 32.630 37.042 22.755 1.00 0.00 N ATOM 484 CA GLY A 32 32.155 36.070 23.747 1.00 0.00 C ATOM 485 C GLY A 32 33.292 35.396 24.510 1.00 0.00 C ATOM 486 O GLY A 32 34.287 34.997 23.899 1.00 0.00 O ATOM 0 H GLY A 32 33.383 36.689 22.165 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.497 36.573 24.455 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.559 35.308 23.245 1.00 0.00 H new ATOM 490 N ILE A 33 33.133 35.259 25.829 1.00 0.00 N ATOM 491 CA ILE A 33 34.032 34.544 26.745 1.00 0.00 C ATOM 492 C ILE A 33 33.310 33.454 27.546 1.00 0.00 C ATOM 493 O ILE A 33 32.195 33.630 28.041 1.00 0.00 O ATOM 494 CB ILE A 33 34.837 35.485 27.677 1.00 0.00 C ATOM 495 CG1 ILE A 33 34.142 36.787 28.130 1.00 0.00 C ATOM 496 CG2 ILE A 33 36.146 35.871 26.967 1.00 0.00 C ATOM 497 CD1 ILE A 33 32.952 36.587 29.069 1.00 0.00 C ATOM 0 H ILE A 33 32.333 35.664 26.314 1.00 0.00 H new ATOM 0 HA ILE A 33 34.759 34.050 26.100 1.00 0.00 H new ATOM 0 HB ILE A 33 34.978 34.907 28.590 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.877 37.420 28.628 1.00 0.00 H new ATOM 0 HG13 ILE A 33 33.802 37.327 27.246 1.00 0.00 H new ATOM 0 HG21 ILE A 33 36.726 36.534 27.609 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.725 34.972 26.757 1.00 0.00 H new ATOM 0 HG23 ILE A 33 35.916 36.381 26.032 1.00 0.00 H new ATOM 0 HD11 ILE A 33 32.529 37.557 29.332 1.00 0.00 H new ATOM 0 HD12 ILE A 33 32.193 35.984 28.571 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.284 36.078 29.974 1.00 0.00 H new ATOM 509 N CYS A 34 33.975 32.308 27.685 1.00 0.00 N ATOM 510 CA CYS A 34 33.451 31.151 28.403 1.00 0.00 C ATOM 511 C CYS A 34 33.998 31.124 29.839 1.00 0.00 C ATOM 512 O CYS A 34 35.134 30.702 30.076 1.00 0.00 O ATOM 513 CB CYS A 34 33.755 29.869 27.617 1.00 0.00 C ATOM 514 SG CYS A 34 33.725 30.042 25.812 1.00 0.00 S ATOM 0 H CYS A 34 34.906 32.157 27.296 1.00 0.00 H new ATOM 0 HA CYS A 34 32.367 31.222 28.486 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.738 29.505 27.914 1.00 0.00 H new ATOM 0 HB3 CYS A 34 33.032 29.106 27.905 1.00 0.00 H new ATOM 519 N HIS A 35 33.216 31.627 30.796 1.00 0.00 N ATOM 520 CA HIS A 35 33.548 31.601 32.228 1.00 0.00 C ATOM 521 C HIS A 35 33.118 30.277 32.883 1.00 0.00 C ATOM 522 O HIS A 35 31.934 29.983 33.019 1.00 0.00 O ATOM 523 CB HIS A 35 32.989 32.850 32.937 1.00 0.00 C ATOM 524 CG HIS A 35 31.499 33.075 32.818 1.00 0.00 C ATOM 525 ND1 HIS A 35 30.846 33.516 31.702 1.00 0.00 N flip ATOM 526 CD2 HIS A 35 30.582 32.969 33.867 1.00 0.00 C flip ATOM 527 CE1 HIS A 35 29.519 33.652 32.060 1.00 0.00 C flip ATOM 528 NE2 HIS A 35 29.397 33.351 33.364 1.00 0.00 N flip ATOM 0 H HIS A 35 32.320 32.072 30.598 1.00 0.00 H new ATOM 0 HA HIS A 35 34.632 31.642 32.338 1.00 0.00 H new ATOM 0 HB2 HIS A 35 33.242 32.785 33.995 1.00 0.00 H new ATOM 0 HB3 HIS A 35 33.501 33.727 32.540 1.00 0.00 H new ATOM 0 HD2 HIS A 35 30.785 32.646 34.877 1.00 0.00 H new ATOM 0 HE1 HIS A 35 28.715 33.950 31.403 1.00 0.00 H new ATOM 0 HE2 HIS A 35 28.528 33.405 33.896 1.00 0.00 H new ATOM 536 N GLY A 36 34.081 29.438 33.277 1.00 0.00 N ATOM 537 CA GLY A 36 33.821 28.114 33.859 1.00 0.00 C ATOM 538 C GLY A 36 33.134 27.176 32.861 1.00 0.00 C ATOM 539 O GLY A 36 33.697 26.887 31.803 1.00 0.00 O ATOM 0 H GLY A 36 35.074 29.660 33.201 1.00 0.00 H new ATOM 0 HA2 GLY A 36 34.761 27.670 34.186 1.00 0.00 H new ATOM 0 HA3 GLY A 36 33.195 28.223 34.745 1.00 0.00 H new ATOM 543 N THR A 37 31.924 26.711 33.187 1.00 0.00 N ATOM 544 CA THR A 37 31.017 25.988 32.275 1.00 0.00 C ATOM 545 C THR A 37 30.009 26.893 31.559 1.00 0.00 C ATOM 546 O THR A 37 29.096 26.370 30.925 1.00 0.00 O ATOM 547 CB THR A 37 30.236 24.877 33.000 1.00 0.00 C ATOM 548 OG1 THR A 37 29.548 25.374 34.126 1.00 0.00 O ATOM 549 CG2 THR A 37 31.101 23.709 33.445 1.00 0.00 C ATOM 0 H THR A 37 31.532 26.828 34.121 1.00 0.00 H new ATOM 0 HA THR A 37 31.680 25.556 31.526 1.00 0.00 H new ATOM 0 HB THR A 37 29.530 24.510 32.255 1.00 0.00 H new ATOM 0 HG1 THR A 37 28.606 25.516 33.897 1.00 0.00 H new ATOM 0 HG21 THR A 37 30.480 22.967 33.948 1.00 0.00 H new ATOM 0 HG22 THR A 37 31.576 23.255 32.575 1.00 0.00 H new ATOM 0 HG23 THR A 37 31.868 24.066 34.132 1.00 0.00 H new ATOM 557 N LYS A 38 30.111 28.221 31.684 1.00 0.00 N ATOM 558 CA LYS A 38 29.107 29.203 31.237 1.00 0.00 C ATOM 559 C LYS A 38 29.613 30.042 30.055 1.00 0.00 C ATOM 560 O LYS A 38 30.811 30.095 29.791 1.00 0.00 O ATOM 561 CB LYS A 38 28.741 30.136 32.409 1.00 0.00 C ATOM 562 CG LYS A 38 28.565 29.524 33.809 1.00 0.00 C ATOM 563 CD LYS A 38 27.496 28.431 33.894 1.00 0.00 C ATOM 564 CE LYS A 38 27.284 27.948 35.337 1.00 0.00 C ATOM 565 NZ LYS A 38 28.506 27.346 35.927 1.00 0.00 N1+ ATOM 0 H LYS A 38 30.924 28.661 32.115 1.00 0.00 H new ATOM 0 HA LYS A 38 28.228 28.652 30.904 1.00 0.00 H new ATOM 0 HB2 LYS A 38 29.514 30.901 32.477 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.812 30.644 32.150 1.00 0.00 H new ATOM 0 HG2 LYS A 38 29.519 29.107 34.132 1.00 0.00 H new ATOM 0 HG3 LYS A 38 28.310 30.319 34.510 1.00 0.00 H new ATOM 0 HD2 LYS A 38 26.555 28.812 33.497 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.788 27.588 33.268 1.00 0.00 H new ATOM 0 HE2 LYS A 38 26.964 28.788 35.953 1.00 0.00 H new ATOM 0 HE3 LYS A 38 26.478 27.215 35.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 28.248 26.788 36.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 28.961 26.727 35.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 29.166 28.101 36.203 1.00 0.00 H new ATOM 579 N CYS A 39 28.713 30.754 29.374 1.00 0.00 N ATOM 580 CA CYS A 39 29.033 31.715 28.305 1.00 0.00 C ATOM 581 C CYS A 39 28.479 33.125 28.599 1.00 0.00 C ATOM 582 O CYS A 39 27.330 33.266 29.018 1.00 0.00 O ATOM 583 CB CYS A 39 28.488 31.142 26.990 1.00 0.00 C ATOM 584 SG CYS A 39 28.376 32.268 25.573 1.00 0.00 S ATOM 0 H CYS A 39 27.712 30.679 29.553 1.00 0.00 H new ATOM 0 HA CYS A 39 30.113 31.845 28.236 1.00 0.00 H new ATOM 0 HB2 CYS A 39 29.118 30.300 26.703 1.00 0.00 H new ATOM 0 HB3 CYS A 39 27.492 30.743 27.183 1.00 0.00 H new ATOM 589 N LYS A 40 29.273 34.171 28.342 1.00 0.00 N ATOM 590 CA LYS A 40 28.885 35.595 28.407 1.00 0.00 C ATOM 591 C LYS A 40 29.476 36.376 27.232 1.00 0.00 C ATOM 592 O LYS A 40 30.446 35.926 26.625 1.00 0.00 O ATOM 593 CB LYS A 40 29.386 36.227 29.722 1.00 0.00 C ATOM 594 CG LYS A 40 28.251 36.545 30.708 1.00 0.00 C ATOM 595 CD LYS A 40 28.744 37.406 31.882 1.00 0.00 C ATOM 596 CE LYS A 40 29.111 38.821 31.410 1.00 0.00 C ATOM 597 NZ LYS A 40 29.817 39.596 32.452 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.248 34.048 28.070 1.00 0.00 H new ATOM 0 HA LYS A 40 27.797 35.644 28.362 1.00 0.00 H new ATOM 0 HB2 LYS A 40 30.093 35.548 30.198 1.00 0.00 H new ATOM 0 HB3 LYS A 40 29.929 37.144 29.494 1.00 0.00 H new ATOM 0 HG2 LYS A 40 27.450 37.067 30.185 1.00 0.00 H new ATOM 0 HG3 LYS A 40 27.829 35.615 31.090 1.00 0.00 H new ATOM 0 HD2 LYS A 40 27.969 37.463 32.646 1.00 0.00 H new ATOM 0 HD3 LYS A 40 29.613 36.936 32.343 1.00 0.00 H new ATOM 0 HE2 LYS A 40 29.740 38.753 30.522 1.00 0.00 H new ATOM 0 HE3 LYS A 40 28.204 39.351 31.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 30.043 40.543 32.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 29.208 39.685 33.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 30.697 39.106 32.713 1.00 0.00 H new ATOM 611 N CYS A 41 28.961 37.575 26.972 1.00 0.00 N ATOM 612 CA CYS A 41 29.597 38.496 26.034 1.00 0.00 C ATOM 613 C CYS A 41 30.602 39.441 26.711 1.00 0.00 C ATOM 614 O CYS A 41 30.543 39.700 27.917 1.00 0.00 O ATOM 615 CB CYS A 41 28.571 39.228 25.169 1.00 0.00 C ATOM 616 SG CYS A 41 27.405 38.145 24.275 1.00 0.00 S ATOM 0 H CYS A 41 28.105 37.931 27.398 1.00 0.00 H new ATOM 0 HA CYS A 41 30.192 37.887 25.354 1.00 0.00 H new ATOM 0 HB2 CYS A 41 28.000 39.906 25.804 1.00 0.00 H new ATOM 0 HB3 CYS A 41 29.103 39.843 24.443 1.00 0.00 H new ATOM 621 N GLY A 42 31.547 39.935 25.911 1.00 0.00 N ATOM 622 CA GLY A 42 32.639 40.806 26.340 1.00 0.00 C ATOM 623 C GLY A 42 32.338 42.266 26.017 1.00 0.00 C ATOM 624 O GLY A 42 31.644 42.953 26.769 1.00 0.00 O ATOM 0 H GLY A 42 31.573 39.732 24.912 1.00 0.00 H new ATOM 0 HA2 GLY A 42 32.798 40.693 27.412 1.00 0.00 H new ATOM 0 HA3 GLY A 42 33.563 40.505 25.847 1.00 0.00 H new ATOM 628 N VAL A 43 32.829 42.730 24.868 1.00 0.00 N ATOM 629 CA VAL A 43 32.665 44.088 24.333 1.00 0.00 C ATOM 630 C VAL A 43 32.149 44.028 22.888 1.00 0.00 C ATOM 631 O VAL A 43 32.122 42.947 22.301 1.00 0.00 O ATOM 632 CB VAL A 43 33.995 44.877 24.428 1.00 0.00 C ATOM 633 CG1 VAL A 43 34.484 44.963 25.877 1.00 0.00 C ATOM 634 CG2 VAL A 43 35.108 44.298 23.545 1.00 0.00 C ATOM 0 H VAL A 43 33.383 42.138 24.249 1.00 0.00 H new ATOM 0 HA VAL A 43 31.926 44.618 24.934 1.00 0.00 H new ATOM 0 HB VAL A 43 33.771 45.877 24.056 1.00 0.00 H new ATOM 0 HG11 VAL A 43 35.419 45.522 25.913 1.00 0.00 H new ATOM 0 HG12 VAL A 43 33.734 45.470 26.484 1.00 0.00 H new ATOM 0 HG13 VAL A 43 34.647 43.958 26.266 1.00 0.00 H new ATOM 0 HG21 VAL A 43 36.011 44.897 23.659 1.00 0.00 H new ATOM 0 HG22 VAL A 43 35.314 43.271 23.846 1.00 0.00 H new ATOM 0 HG23 VAL A 43 34.791 44.314 22.502 1.00 0.00 H new ATOM 644 N PRO A 44 31.711 45.145 22.292 1.00 0.00 N ATOM 645 CA PRO A 44 31.401 45.237 20.865 1.00 0.00 C ATOM 646 C PRO A 44 32.547 44.867 19.908 1.00 0.00 C ATOM 647 O PRO A 44 33.734 44.988 20.216 1.00 0.00 O ATOM 648 CB PRO A 44 30.953 46.677 20.637 1.00 0.00 C ATOM 649 CG PRO A 44 30.467 47.151 22.009 1.00 0.00 C ATOM 650 CD PRO A 44 31.303 46.347 22.998 1.00 0.00 C ATOM 0 HA PRO A 44 30.636 44.497 20.630 1.00 0.00 H new ATOM 0 HB2 PRO A 44 31.774 47.295 20.272 1.00 0.00 H new ATOM 0 HB3 PRO A 44 30.158 46.732 19.894 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.619 48.223 22.137 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.402 46.962 22.142 1.00 0.00 H new ATOM 0 HD2 PRO A 44 32.170 46.918 23.330 1.00 0.00 H new ATOM 0 HD3 PRO A 44 30.724 46.100 23.888 1.00 0.00 H new ATOM 658 N ILE A 45 32.174 44.474 18.689 1.00 0.00 N ATOM 659 CA ILE A 45 33.101 44.126 17.590 1.00 0.00 C ATOM 660 C ILE A 45 33.928 45.294 17.035 1.00 0.00 C ATOM 661 O ILE A 45 35.038 45.115 16.534 1.00 0.00 O ATOM 662 CB ILE A 45 32.321 43.474 16.429 1.00 0.00 C ATOM 663 CG1 ILE A 45 30.935 44.068 16.071 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.105 42.004 16.794 1.00 0.00 C ATOM 665 CD1 ILE A 45 30.797 45.580 15.869 1.00 0.00 C ATOM 0 H ILE A 45 31.193 44.384 18.423 1.00 0.00 H new ATOM 0 HA ILE A 45 33.816 43.435 18.037 1.00 0.00 H new ATOM 0 HB ILE A 45 32.936 43.654 15.547 1.00 0.00 H new ATOM 0 HG12 ILE A 45 30.597 43.583 15.155 1.00 0.00 H new ATOM 0 HG13 ILE A 45 30.241 43.778 16.860 1.00 0.00 H new ATOM 0 HG21 ILE A 45 31.555 41.508 15.995 1.00 0.00 H new ATOM 0 HG22 ILE A 45 33.071 41.516 16.927 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.535 41.939 17.721 1.00 0.00 H new ATOM 0 HD11 ILE A 45 29.763 45.822 15.625 1.00 0.00 H new ATOM 0 HD12 ILE A 45 31.084 46.097 16.785 1.00 0.00 H new ATOM 0 HD13 ILE A 45 31.446 45.899 15.054 1.00 0.00 H new