USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=5 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 180:sc= 0.293 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -159:sc= 0.317 (180deg=-0.09) 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= 1.65 K(o=1.6,f=-4.9!) USER MOD Single : A 14 ASN : amide:sc= 0.898 K(o=0.9,f=-3.3!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 176:sc= 0.141 (180deg=0.134) USER MOD Single : A 24 HIS : no HD1:sc=-0.00387 X(o=-0.0039,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -168:sc= 1.21 (180deg=1.12) USER MOD Single : A 30 LYS NZ :NH3+ -170:sc= 0.409 (180deg=0.323) USER MOD Single : A 35 HIS : no HD1:sc= -0.0754 X(o=-0.075,f=-0.068) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N ALA A 5 28.373 20.852 28.718 1.00 0.00 N ATOM 76 CA ALA A 5 28.749 21.347 27.388 1.00 0.00 C ATOM 77 C ALA A 5 27.662 21.163 26.287 1.00 0.00 C ATOM 78 O ALA A 5 27.930 21.376 25.103 1.00 0.00 O ATOM 79 CB ALA A 5 30.149 20.856 27.017 1.00 0.00 C ATOM 0 HA ALA A 5 28.803 22.434 27.449 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.416 21.230 26.029 1.00 0.00 H new ATOM 0 HB2 ALA A 5 30.869 21.221 27.750 1.00 0.00 H new ATOM 0 HB3 ALA A 5 30.162 19.766 27.008 1.00 0.00 H new ATOM 85 N LYS A 6 26.410 20.861 26.663 1.00 0.00 N ATOM 86 CA LYS A 6 25.253 20.617 25.767 1.00 0.00 C ATOM 87 C LYS A 6 24.116 21.640 25.952 1.00 0.00 C ATOM 88 O LYS A 6 23.018 21.458 25.433 1.00 0.00 O ATOM 89 CB LYS A 6 24.771 19.159 25.898 1.00 0.00 C ATOM 90 CG LYS A 6 25.830 18.135 25.454 1.00 0.00 C ATOM 91 CD LYS A 6 25.361 16.705 25.754 1.00 0.00 C ATOM 92 CE LYS A 6 26.526 15.713 25.783 1.00 0.00 C ATOM 93 NZ LYS A 6 27.078 15.421 24.442 1.00 0.00 N1+ ATOM 0 H LYS A 6 26.157 20.774 27.647 1.00 0.00 H new ATOM 0 HA LYS A 6 25.596 20.766 24.743 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.497 18.964 26.935 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.870 19.025 25.300 1.00 0.00 H new ATOM 0 HG2 LYS A 6 26.023 18.243 24.387 1.00 0.00 H new ATOM 0 HG3 LYS A 6 26.770 18.330 25.969 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.845 16.687 26.714 1.00 0.00 H new ATOM 0 HD3 LYS A 6 24.639 16.394 24.999 1.00 0.00 H new ATOM 0 HE2 LYS A 6 27.319 16.112 26.416 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.191 14.782 26.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 27.863 14.744 24.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 26.334 15.013 23.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 27.426 16.301 24.011 1.00 0.00 H new ATOM 107 N ASN A 7 24.363 22.728 26.696 1.00 0.00 N ATOM 108 CA ASN A 7 23.454 23.878 26.862 1.00 0.00 C ATOM 109 C ASN A 7 24.205 25.239 26.911 1.00 0.00 C ATOM 110 O ASN A 7 23.594 26.285 27.133 1.00 0.00 O ATOM 111 CB ASN A 7 22.612 23.699 28.138 1.00 0.00 C ATOM 112 CG ASN A 7 21.405 22.779 28.005 1.00 0.00 C ATOM 113 OD1 ASN A 7 20.279 23.214 27.806 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.577 21.496 28.163 1.00 0.00 N ATOM 0 H ASN A 7 25.232 22.838 27.219 1.00 0.00 H new ATOM 0 HA ASN A 7 22.807 23.902 25.985 1.00 0.00 H new ATOM 0 HB2 ASN A 7 23.257 23.311 28.926 1.00 0.00 H new ATOM 0 HB3 ASN A 7 22.265 24.680 28.464 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.777 20.865 28.120 1.00 0.00 H new ATOM 0 HD22 ASN A 7 22.512 21.123 28.329 1.00 0.00 H new ATOM 121 N GLN A 8 25.529 25.226 26.765 1.00 0.00 N ATOM 122 CA GLN A 8 26.451 26.364 26.891 1.00 0.00 C ATOM 123 C GLN A 8 27.335 26.490 25.643 1.00 0.00 C ATOM 124 O GLN A 8 28.527 26.786 25.727 1.00 0.00 O ATOM 125 CB GLN A 8 27.264 26.275 28.193 1.00 0.00 C ATOM 126 CG GLN A 8 27.993 24.937 28.367 1.00 0.00 C ATOM 127 CD GLN A 8 27.138 23.972 29.177 1.00 0.00 C ATOM 128 OE1 GLN A 8 26.453 23.101 28.650 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.102 24.136 30.472 1.00 0.00 N ATOM 0 H GLN A 8 26.024 24.363 26.540 1.00 0.00 H new ATOM 0 HA GLN A 8 25.866 27.282 26.955 1.00 0.00 H new ATOM 0 HB2 GLN A 8 27.995 27.083 28.212 1.00 0.00 H new ATOM 0 HB3 GLN A 8 26.596 26.429 29.041 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.215 24.506 27.391 1.00 0.00 H new ATOM 0 HG3 GLN A 8 28.947 25.097 28.869 1.00 0.00 H new ATOM 0 HE21 GLN A 8 27.671 24.860 30.910 1.00 0.00 H new ATOM 0 HE22 GLN A 8 26.505 23.540 31.045 1.00 0.00 H new ATOM 138 N PHE A 9 26.751 26.215 24.473 1.00 0.00 N ATOM 139 CA PHE A 9 27.374 26.422 23.157 1.00 0.00 C ATOM 140 C PHE A 9 28.642 25.581 22.953 1.00 0.00 C ATOM 141 O PHE A 9 29.496 25.922 22.140 1.00 0.00 O ATOM 142 CB PHE A 9 27.627 27.925 22.930 1.00 0.00 C ATOM 143 CG PHE A 9 26.382 28.769 23.147 1.00 0.00 C ATOM 144 CD1 PHE A 9 25.484 28.991 22.087 1.00 0.00 C ATOM 145 CD2 PHE A 9 26.058 29.236 24.431 1.00 0.00 C ATOM 146 CE1 PHE A 9 24.264 29.648 22.327 1.00 0.00 C ATOM 147 CE2 PHE A 9 24.834 29.880 24.672 1.00 0.00 C ATOM 148 CZ PHE A 9 23.928 30.074 23.623 1.00 0.00 C ATOM 0 H PHE A 9 25.808 25.832 24.410 1.00 0.00 H new ATOM 0 HA PHE A 9 26.675 26.068 22.399 1.00 0.00 H new ATOM 0 HB2 PHE A 9 28.412 28.263 23.606 1.00 0.00 H new ATOM 0 HB3 PHE A 9 27.992 28.078 21.915 1.00 0.00 H new ATOM 0 HD1 PHE A 9 25.731 28.657 21.090 1.00 0.00 H new ATOM 0 HD2 PHE A 9 26.758 29.098 25.242 1.00 0.00 H new ATOM 0 HE1 PHE A 9 23.581 29.826 21.510 1.00 0.00 H new ATOM 0 HE2 PHE A 9 24.592 30.225 25.666 1.00 0.00 H new ATOM 0 HZ PHE A 9 22.976 30.549 23.809 1.00 0.00 H new ATOM 158 N GLY A 10 28.794 24.490 23.703 1.00 0.00 N ATOM 159 CA GLY A 10 30.004 23.670 23.683 1.00 0.00 C ATOM 160 C GLY A 10 31.257 24.347 24.236 1.00 0.00 C ATOM 161 O GLY A 10 32.343 23.849 23.948 1.00 0.00 O ATOM 0 H GLY A 10 28.078 24.149 24.344 1.00 0.00 H new ATOM 0 HA2 GLY A 10 29.818 22.762 24.256 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.199 23.364 22.655 1.00 0.00 H new ATOM 165 N CYS A 11 31.139 25.439 25.006 1.00 0.00 N ATOM 166 CA CYS A 11 32.268 26.119 25.649 1.00 0.00 C ATOM 167 C CYS A 11 32.148 26.057 27.167 1.00 0.00 C ATOM 168 O CYS A 11 31.122 26.419 27.738 1.00 0.00 O ATOM 169 CB CYS A 11 32.415 27.545 25.142 1.00 0.00 C ATOM 170 SG CYS A 11 34.090 28.181 25.329 1.00 0.00 S ATOM 0 H CYS A 11 30.240 25.880 25.201 1.00 0.00 H new ATOM 0 HA CYS A 11 33.182 25.592 25.376 1.00 0.00 H new ATOM 0 HB2 CYS A 11 32.132 27.583 24.090 1.00 0.00 H new ATOM 0 HB3 CYS A 11 31.723 28.191 25.682 1.00 0.00 H new ATOM 175 N PHE A 12 33.194 25.551 27.817 1.00 0.00 N ATOM 176 CA PHE A 12 33.150 25.221 29.243 1.00 0.00 C ATOM 177 C PHE A 12 34.543 25.226 29.883 1.00 0.00 C ATOM 178 O PHE A 12 35.541 25.421 29.192 1.00 0.00 O ATOM 179 CB PHE A 12 32.447 23.860 29.416 1.00 0.00 C ATOM 180 CG PHE A 12 33.252 22.648 28.980 1.00 0.00 C ATOM 181 CD1 PHE A 12 33.831 21.816 29.954 1.00 0.00 C ATOM 182 CD2 PHE A 12 33.408 22.329 27.615 1.00 0.00 C ATOM 183 CE1 PHE A 12 34.556 20.675 29.577 1.00 0.00 C ATOM 184 CE2 PHE A 12 34.127 21.182 27.237 1.00 0.00 C ATOM 185 CZ PHE A 12 34.702 20.354 28.216 1.00 0.00 C ATOM 0 H PHE A 12 34.092 25.358 27.374 1.00 0.00 H new ATOM 0 HA PHE A 12 32.582 25.991 29.766 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.181 23.739 30.466 1.00 0.00 H new ATOM 0 HB3 PHE A 12 31.515 23.878 28.851 1.00 0.00 H new ATOM 0 HD1 PHE A 12 33.717 22.057 31.001 1.00 0.00 H new ATOM 0 HD2 PHE A 12 32.974 22.967 26.859 1.00 0.00 H new ATOM 0 HE1 PHE A 12 35.001 20.044 30.332 1.00 0.00 H new ATOM 0 HE2 PHE A 12 34.238 20.936 26.191 1.00 0.00 H new ATOM 0 HZ PHE A 12 35.255 19.473 27.924 1.00 0.00 H new ATOM 195 N ALA A 13 34.597 25.038 31.206 1.00 0.00 N ATOM 196 CA ALA A 13 35.806 24.964 32.032 1.00 0.00 C ATOM 197 C ALA A 13 36.812 26.127 31.860 1.00 0.00 C ATOM 198 O ALA A 13 38.008 25.966 32.109 1.00 0.00 O ATOM 199 CB ALA A 13 36.417 23.565 31.889 1.00 0.00 C ATOM 0 H ALA A 13 33.748 24.927 31.761 1.00 0.00 H new ATOM 0 HA ALA A 13 35.504 25.113 33.069 1.00 0.00 H new ATOM 0 HB1 ALA A 13 37.318 23.497 32.499 1.00 0.00 H new ATOM 0 HB2 ALA A 13 35.697 22.818 32.221 1.00 0.00 H new ATOM 0 HB3 ALA A 13 36.672 23.384 30.845 1.00 0.00 H new ATOM 205 N ASN A 14 36.315 27.307 31.466 1.00 0.00 N ATOM 206 CA ASN A 14 37.102 28.482 31.059 1.00 0.00 C ATOM 207 C ASN A 14 38.048 28.236 29.856 1.00 0.00 C ATOM 208 O ASN A 14 39.140 28.807 29.813 1.00 0.00 O ATOM 209 CB ASN A 14 37.816 29.119 32.273 1.00 0.00 C ATOM 210 CG ASN A 14 36.915 29.465 33.417 1.00 0.00 C ATOM 211 OD1 ASN A 14 36.251 30.495 33.441 1.00 0.00 O ATOM 212 ND2 ASN A 14 36.880 28.611 34.403 1.00 0.00 N ATOM 0 H ASN A 14 35.310 27.478 31.420 1.00 0.00 H new ATOM 0 HA ASN A 14 36.385 29.209 30.678 1.00 0.00 H new ATOM 0 HB2 ASN A 14 38.584 28.431 32.628 1.00 0.00 H new ATOM 0 HB3 ASN A 14 38.326 30.024 31.943 1.00 0.00 H new ATOM 0 HD21 ASN A 14 36.291 28.794 35.216 1.00 0.00 H new ATOM 0 HD22 ASN A 14 37.441 27.760 34.361 1.00 0.00 H new ATOM 219 N VAL A 15 37.670 27.387 28.888 1.00 0.00 N ATOM 220 CA VAL A 15 38.534 27.012 27.751 1.00 0.00 C ATOM 221 C VAL A 15 38.133 27.806 26.494 1.00 0.00 C ATOM 222 O VAL A 15 37.166 28.568 26.507 1.00 0.00 O ATOM 223 CB VAL A 15 38.525 25.469 27.567 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.564 24.953 26.557 1.00 0.00 C ATOM 225 CG2 VAL A 15 38.873 24.760 28.886 1.00 0.00 C ATOM 0 H VAL A 15 36.754 26.938 28.869 1.00 0.00 H new ATOM 0 HA VAL A 15 39.570 27.284 27.951 1.00 0.00 H new ATOM 0 HB VAL A 15 37.518 25.251 27.212 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.494 23.868 26.485 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.371 25.394 25.579 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.564 25.231 26.890 1.00 0.00 H new ATOM 0 HG21 VAL A 15 38.861 23.681 28.733 1.00 0.00 H new ATOM 0 HG22 VAL A 15 39.866 25.069 29.214 1.00 0.00 H new ATOM 0 HG23 VAL A 15 38.140 25.027 29.647 1.00 0.00 H new ATOM 235 N ASP A 16 38.874 27.635 25.403 1.00 0.00 N ATOM 236 CA ASP A 16 38.519 28.091 24.064 1.00 0.00 C ATOM 237 C ASP A 16 38.217 26.819 23.306 1.00 0.00 C ATOM 238 O ASP A 16 39.096 26.012 23.004 1.00 0.00 O ATOM 239 CB ASP A 16 39.643 28.919 23.426 1.00 0.00 C ATOM 240 CG ASP A 16 39.167 29.480 22.090 1.00 0.00 C ATOM 241 OD1 ASP A 16 39.528 28.948 21.013 1.00 0.00 O ATOM 242 OD2 ASP A 16 38.369 30.446 22.124 1.00 0.00 O1- ATOM 0 H ASP A 16 39.774 27.156 25.429 1.00 0.00 H new ATOM 0 HA ASP A 16 37.665 28.768 24.063 1.00 0.00 H new ATOM 0 HB2 ASP A 16 39.932 29.732 24.091 1.00 0.00 H new ATOM 0 HB3 ASP A 16 40.527 28.299 23.278 1.00 0.00 H new ATOM 247 N VAL A 17 36.929 26.625 23.073 1.00 0.00 N ATOM 248 CA VAL A 17 36.386 25.331 22.709 1.00 0.00 C ATOM 249 C VAL A 17 35.595 25.411 21.404 1.00 0.00 C ATOM 250 O VAL A 17 34.944 26.416 21.138 1.00 0.00 O ATOM 251 CB VAL A 17 35.541 24.828 23.889 1.00 0.00 C ATOM 252 CG1 VAL A 17 35.421 23.305 23.776 1.00 0.00 C ATOM 253 CG2 VAL A 17 36.071 25.072 25.284 1.00 0.00 C ATOM 0 H VAL A 17 36.230 27.365 23.132 1.00 0.00 H new ATOM 0 HA VAL A 17 37.187 24.617 22.518 1.00 0.00 H new ATOM 0 HB VAL A 17 34.616 25.397 23.798 1.00 0.00 H new ATOM 0 HG11 VAL A 17 34.824 22.925 24.605 1.00 0.00 H new ATOM 0 HG12 VAL A 17 34.939 23.047 22.833 1.00 0.00 H new ATOM 0 HG13 VAL A 17 36.415 22.858 23.810 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.373 24.665 26.015 1.00 0.00 H new ATOM 0 HG22 VAL A 17 37.039 24.584 25.396 1.00 0.00 H new ATOM 0 HG23 VAL A 17 36.184 26.144 25.448 1.00 0.00 H new ATOM 263 N LYS A 18 35.625 24.336 20.608 1.00 0.00 N ATOM 264 CA LYS A 18 35.158 24.263 19.206 1.00 0.00 C ATOM 265 C LYS A 18 33.757 24.819 18.925 1.00 0.00 C ATOM 266 O LYS A 18 33.534 25.335 17.831 1.00 0.00 O ATOM 267 CB LYS A 18 35.231 22.810 18.700 1.00 0.00 C ATOM 268 CG LYS A 18 36.621 22.161 18.748 1.00 0.00 C ATOM 269 CD LYS A 18 37.705 22.863 17.920 1.00 0.00 C ATOM 270 CE LYS A 18 37.402 22.897 16.415 1.00 0.00 C ATOM 271 NZ LYS A 18 38.646 23.148 15.655 1.00 0.00 N1+ ATOM 0 H LYS A 18 35.994 23.443 20.935 1.00 0.00 H new ATOM 0 HA LYS A 18 35.840 24.921 18.667 1.00 0.00 H new ATOM 0 HB2 LYS A 18 34.546 22.203 19.292 1.00 0.00 H new ATOM 0 HB3 LYS A 18 34.873 22.784 17.671 1.00 0.00 H new ATOM 0 HG2 LYS A 18 36.949 22.122 19.787 1.00 0.00 H new ATOM 0 HG3 LYS A 18 36.534 21.131 18.403 1.00 0.00 H new ATOM 0 HD2 LYS A 18 37.823 23.884 18.282 1.00 0.00 H new ATOM 0 HD3 LYS A 18 38.657 22.357 18.079 1.00 0.00 H new ATOM 0 HE2 LYS A 18 36.960 21.951 16.103 1.00 0.00 H new ATOM 0 HE3 LYS A 18 36.671 23.677 16.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 38.433 23.170 14.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 39.051 24.062 15.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 39.330 22.389 15.849 1.00 0.00 H new ATOM 285 N GLY A 19 32.823 24.741 19.872 1.00 0.00 N ATOM 286 CA GLY A 19 31.480 25.317 19.735 1.00 0.00 C ATOM 287 C GLY A 19 31.397 26.852 19.887 1.00 0.00 C ATOM 288 O GLY A 19 30.370 27.430 19.541 1.00 0.00 O ATOM 0 H GLY A 19 32.976 24.273 20.765 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.085 25.044 18.757 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.830 24.860 20.481 1.00 0.00 H new ATOM 292 N ASP A 20 32.470 27.485 20.373 1.00 0.00 N ATOM 293 CA ASP A 20 32.774 28.918 20.523 1.00 0.00 C ATOM 294 C ASP A 20 31.606 29.888 20.802 1.00 0.00 C ATOM 295 O ASP A 20 30.802 30.234 19.926 1.00 0.00 O ATOM 296 CB ASP A 20 33.567 29.453 19.324 1.00 0.00 C ATOM 297 CG ASP A 20 34.849 28.686 18.987 1.00 0.00 C ATOM 298 OD1 ASP A 20 35.883 28.903 19.666 1.00 0.00 O ATOM 299 OD2 ASP A 20 34.873 27.972 17.961 1.00 0.00 O1- ATOM 0 H ASP A 20 33.253 26.930 20.718 1.00 0.00 H new ATOM 0 HA ASP A 20 33.358 28.913 21.443 1.00 0.00 H new ATOM 0 HB2 ASP A 20 32.918 29.444 18.448 1.00 0.00 H new ATOM 0 HB3 ASP A 20 33.827 30.494 19.518 1.00 0.00 H new ATOM 304 N CYS A 21 31.625 30.506 21.987 1.00 0.00 N ATOM 305 CA CYS A 21 30.738 31.624 22.321 1.00 0.00 C ATOM 306 C CYS A 21 30.879 32.820 21.363 1.00 0.00 C ATOM 307 O CYS A 21 29.917 33.570 21.179 1.00 0.00 O ATOM 308 CB CYS A 21 31.042 32.096 23.744 1.00 0.00 C ATOM 309 SG CYS A 21 30.413 31.020 25.051 1.00 0.00 S ATOM 0 H CYS A 21 32.258 30.244 22.743 1.00 0.00 H new ATOM 0 HA CYS A 21 29.716 31.255 22.230 1.00 0.00 H new ATOM 0 HB2 CYS A 21 32.122 32.189 23.858 1.00 0.00 H new ATOM 0 HB3 CYS A 21 30.621 33.092 23.879 1.00 0.00 H new ATOM 314 N LYS A 22 32.049 32.984 20.726 1.00 0.00 N ATOM 315 CA LYS A 22 32.333 33.939 19.642 1.00 0.00 C ATOM 316 C LYS A 22 31.143 34.107 18.688 1.00 0.00 C ATOM 317 O LYS A 22 30.676 35.230 18.494 1.00 0.00 O ATOM 318 CB LYS A 22 33.578 33.428 18.882 1.00 0.00 C ATOM 319 CG LYS A 22 34.043 34.297 17.696 1.00 0.00 C ATOM 320 CD LYS A 22 34.786 35.579 18.093 1.00 0.00 C ATOM 321 CE LYS A 22 36.190 35.268 18.625 1.00 0.00 C ATOM 322 NZ LYS A 22 36.944 36.513 18.893 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.867 32.424 20.966 1.00 0.00 H new ATOM 0 HA LYS A 22 32.518 34.925 20.069 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.402 33.341 19.590 1.00 0.00 H new ATOM 0 HB3 LYS A 22 33.368 32.424 18.512 1.00 0.00 H new ATOM 0 HG2 LYS A 22 34.694 33.699 17.058 1.00 0.00 H new ATOM 0 HG3 LYS A 22 33.173 34.568 17.099 1.00 0.00 H new ATOM 0 HD2 LYS A 22 34.860 36.241 17.230 1.00 0.00 H new ATOM 0 HD3 LYS A 22 34.216 36.111 18.855 1.00 0.00 H new ATOM 0 HE2 LYS A 22 36.114 34.681 19.540 1.00 0.00 H new ATOM 0 HE3 LYS A 22 36.731 34.660 17.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 37.865 36.277 19.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 37.094 37.027 18.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 36.404 37.111 19.551 1.00 0.00 H new ATOM 336 N ARG A 23 30.624 33.009 18.128 1.00 0.00 N ATOM 337 CA ARG A 23 29.599 33.027 17.065 1.00 0.00 C ATOM 338 C ARG A 23 28.194 33.329 17.583 1.00 0.00 C ATOM 339 O ARG A 23 27.454 34.065 16.931 1.00 0.00 O ATOM 340 CB ARG A 23 29.668 31.701 16.297 1.00 0.00 C ATOM 341 CG ARG A 23 31.009 31.567 15.560 1.00 0.00 C ATOM 342 CD ARG A 23 31.085 30.295 14.718 1.00 0.00 C ATOM 343 NE ARG A 23 31.052 29.064 15.524 1.00 0.00 N ATOM 344 CZ ARG A 23 32.081 28.412 16.034 1.00 0.00 C ATOM 345 NH1 ARG A 23 33.317 28.781 15.857 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 31.896 27.368 16.778 1.00 0.00 N ATOM 0 H ARG A 23 30.904 32.067 18.400 1.00 0.00 H new ATOM 0 HA ARG A 23 29.818 33.852 16.387 1.00 0.00 H new ATOM 0 HB2 ARG A 23 29.543 30.868 16.989 1.00 0.00 H new ATOM 0 HB3 ARG A 23 28.848 31.647 15.581 1.00 0.00 H new ATOM 0 HG2 ARG A 23 31.155 32.435 14.917 1.00 0.00 H new ATOM 0 HG3 ARG A 23 31.822 31.568 16.286 1.00 0.00 H new ATOM 0 HD2 ARG A 23 30.253 30.283 14.014 1.00 0.00 H new ATOM 0 HD3 ARG A 23 32.002 30.311 14.129 1.00 0.00 H new ATOM 0 HE ARG A 23 30.130 28.670 15.710 1.00 0.00 H new ATOM 0 HH11 ARG A 23 33.527 29.610 15.302 1.00 0.00 H new ATOM 0 HH12 ARG A 23 34.075 28.241 16.274 1.00 0.00 H new ATOM 0 HH21 ARG A 23 30.949 27.043 16.974 1.00 0.00 H new ATOM 0 HH22 ARG A 23 32.697 26.871 17.167 1.00 0.00 H new ATOM 360 N HIS A 24 27.872 32.881 18.795 1.00 0.00 N ATOM 361 CA HIS A 24 26.651 33.263 19.517 1.00 0.00 C ATOM 362 C HIS A 24 26.623 34.772 19.834 1.00 0.00 C ATOM 363 O HIS A 24 25.655 35.459 19.506 1.00 0.00 O ATOM 364 CB HIS A 24 26.550 32.381 20.771 1.00 0.00 C ATOM 365 CG HIS A 24 25.613 32.905 21.824 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.234 33.096 21.687 1.00 0.00 N ATOM 367 CD2 HIS A 24 26.008 33.324 23.061 1.00 0.00 C ATOM 368 CE1 HIS A 24 23.831 33.613 22.859 1.00 0.00 C ATOM 369 NE2 HIS A 24 24.867 33.756 23.698 1.00 0.00 N ATOM 0 H HIS A 24 28.460 32.230 19.316 1.00 0.00 H new ATOM 0 HA HIS A 24 25.773 33.093 18.894 1.00 0.00 H new ATOM 0 HB2 HIS A 24 26.223 31.384 20.474 1.00 0.00 H new ATOM 0 HB3 HIS A 24 27.544 32.274 21.206 1.00 0.00 H new ATOM 0 HD2 HIS A 24 27.012 33.318 23.459 1.00 0.00 H new ATOM 0 HE1 HIS A 24 22.811 33.878 23.094 1.00 0.00 H new ATOM 0 HE2 HIS A 24 24.818 34.123 24.648 1.00 0.00 H new ATOM 377 N CYS A 25 27.713 35.319 20.377 1.00 0.00 N ATOM 378 CA CYS A 25 27.820 36.745 20.710 1.00 0.00 C ATOM 379 C CYS A 25 27.975 37.666 19.485 1.00 0.00 C ATOM 380 O CYS A 25 27.595 38.837 19.551 1.00 0.00 O ATOM 381 CB CYS A 25 28.976 36.926 21.698 1.00 0.00 C ATOM 382 SG CYS A 25 28.556 36.418 23.382 1.00 0.00 S ATOM 0 H CYS A 25 28.552 34.784 20.600 1.00 0.00 H new ATOM 0 HA CYS A 25 26.878 37.052 21.164 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.834 36.348 21.354 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.279 37.973 21.706 1.00 0.00 H new ATOM 387 N LYS A 26 28.463 37.163 18.339 1.00 0.00 N ATOM 388 CA LYS A 26 28.604 37.971 17.114 1.00 0.00 C ATOM 389 C LYS A 26 27.254 38.479 16.590 1.00 0.00 C ATOM 390 O LYS A 26 27.206 39.582 16.048 1.00 0.00 O ATOM 391 CB LYS A 26 29.366 37.180 16.036 1.00 0.00 C ATOM 392 CG LYS A 26 29.753 37.973 14.771 1.00 0.00 C ATOM 393 CD LYS A 26 30.732 39.143 14.978 1.00 0.00 C ATOM 394 CE LYS A 26 30.092 40.484 15.369 1.00 0.00 C ATOM 395 NZ LYS A 26 29.413 41.156 14.237 1.00 0.00 N1+ ATOM 0 H LYS A 26 28.768 36.195 18.234 1.00 0.00 H new ATOM 0 HA LYS A 26 29.186 38.857 17.370 1.00 0.00 H new ATOM 0 HB2 LYS A 26 30.275 36.777 16.482 1.00 0.00 H new ATOM 0 HB3 LYS A 26 28.754 36.329 15.736 1.00 0.00 H new ATOM 0 HG2 LYS A 26 30.193 37.281 14.053 1.00 0.00 H new ATOM 0 HG3 LYS A 26 28.841 38.364 14.319 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.446 38.863 15.752 1.00 0.00 H new ATOM 0 HD3 LYS A 26 31.299 39.286 14.058 1.00 0.00 H new ATOM 0 HE2 LYS A 26 29.371 40.316 16.169 1.00 0.00 H new ATOM 0 HE3 LYS A 26 30.862 41.145 15.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 29.181 42.134 14.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 30.042 41.162 13.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 28.539 40.644 14.003 1.00 0.00 H new ATOM 409 N ALA A 27 26.160 37.751 16.831 1.00 0.00 N ATOM 410 CA ALA A 27 24.798 38.184 16.486 1.00 0.00 C ATOM 411 C ALA A 27 24.363 39.460 17.233 1.00 0.00 C ATOM 412 O ALA A 27 23.627 40.294 16.700 1.00 0.00 O ATOM 413 CB ALA A 27 23.850 37.031 16.824 1.00 0.00 C ATOM 0 H ALA A 27 26.193 36.834 17.276 1.00 0.00 H new ATOM 0 HA ALA A 27 24.770 38.432 15.425 1.00 0.00 H new ATOM 0 HB1 ALA A 27 22.827 37.318 16.580 1.00 0.00 H new ATOM 0 HB2 ALA A 27 24.128 36.150 16.245 1.00 0.00 H new ATOM 0 HB3 ALA A 27 23.919 36.803 17.888 1.00 0.00 H new ATOM 419 N GLU A 28 24.870 39.632 18.453 1.00 0.00 N ATOM 420 CA GLU A 28 24.669 40.790 19.333 1.00 0.00 C ATOM 421 C GLU A 28 25.730 41.887 19.085 1.00 0.00 C ATOM 422 O GLU A 28 25.801 42.888 19.804 1.00 0.00 O ATOM 423 CB GLU A 28 24.695 40.299 20.793 1.00 0.00 C ATOM 424 CG GLU A 28 23.738 39.141 21.104 1.00 0.00 C ATOM 425 CD GLU A 28 22.271 39.586 21.131 1.00 0.00 C ATOM 426 OE1 GLU A 28 21.828 40.158 22.157 1.00 0.00 O ATOM 427 OE2 GLU A 28 21.540 39.373 20.136 1.00 0.00 O1- ATOM 0 H GLU A 28 25.468 38.926 18.882 1.00 0.00 H new ATOM 0 HA GLU A 28 23.703 41.247 19.117 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.710 39.987 21.038 1.00 0.00 H new ATOM 0 HB3 GLU A 28 24.452 41.137 21.447 1.00 0.00 H new ATOM 0 HG2 GLU A 28 23.864 38.358 20.356 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.000 38.705 22.068 1.00 0.00 H new ATOM 434 N ASP A 29 26.579 41.681 18.072 1.00 0.00 N ATOM 435 CA ASP A 29 27.740 42.485 17.694 1.00 0.00 C ATOM 436 C ASP A 29 28.806 42.604 18.807 1.00 0.00 C ATOM 437 O ASP A 29 29.476 43.633 18.939 1.00 0.00 O ATOM 438 CB ASP A 29 27.269 43.791 17.032 1.00 0.00 C ATOM 439 CG ASP A 29 28.335 44.428 16.142 1.00 0.00 C ATOM 440 OD1 ASP A 29 28.784 43.738 15.193 1.00 0.00 O ATOM 441 OD2 ASP A 29 28.649 45.627 16.352 1.00 0.00 O1- ATOM 0 H ASP A 29 26.460 40.883 17.447 1.00 0.00 H new ATOM 0 HA ASP A 29 28.313 41.960 16.929 1.00 0.00 H new ATOM 0 HB2 ASP A 29 26.379 43.589 16.436 1.00 0.00 H new ATOM 0 HB3 ASP A 29 26.979 44.501 17.807 1.00 0.00 H new ATOM 446 N LYS A 30 28.966 41.532 19.603 1.00 0.00 N ATOM 447 CA LYS A 30 29.917 41.406 20.727 1.00 0.00 C ATOM 448 C LYS A 30 30.939 40.274 20.529 1.00 0.00 C ATOM 449 O LYS A 30 30.694 39.339 19.766 1.00 0.00 O ATOM 450 CB LYS A 30 29.159 41.075 22.030 1.00 0.00 C ATOM 451 CG LYS A 30 28.036 42.017 22.464 1.00 0.00 C ATOM 452 CD LYS A 30 28.567 43.378 22.922 1.00 0.00 C ATOM 453 CE LYS A 30 27.428 44.377 23.125 1.00 0.00 C ATOM 454 NZ LYS A 30 26.801 44.746 21.834 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.409 40.687 19.475 1.00 0.00 H new ATOM 0 HA LYS A 30 30.437 42.363 20.777 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.736 40.076 21.926 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.888 41.029 22.839 1.00 0.00 H new ATOM 0 HG2 LYS A 30 27.343 42.160 21.635 1.00 0.00 H new ATOM 0 HG3 LYS A 30 27.472 41.557 23.275 1.00 0.00 H new ATOM 0 HD2 LYS A 30 29.121 43.260 23.853 1.00 0.00 H new ATOM 0 HD3 LYS A 30 29.267 43.766 22.182 1.00 0.00 H new ATOM 0 HE2 LYS A 30 26.677 43.946 23.787 1.00 0.00 H new ATOM 0 HE3 LYS A 30 27.809 45.272 23.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 26.151 45.545 21.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 27.540 45.020 21.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 26.271 43.933 21.460 1.00 0.00 H new ATOM 468 N GLU A 31 32.050 40.306 21.267 1.00 0.00 N ATOM 469 CA GLU A 31 32.947 39.140 21.429 1.00 0.00 C ATOM 470 C GLU A 31 32.253 38.124 22.353 1.00 0.00 C ATOM 471 O GLU A 31 31.443 38.531 23.185 1.00 0.00 O ATOM 472 CB GLU A 31 34.285 39.522 22.085 1.00 0.00 C ATOM 473 CG GLU A 31 35.186 40.434 21.237 1.00 0.00 C ATOM 474 CD GLU A 31 35.838 39.686 20.058 1.00 0.00 C ATOM 475 OE1 GLU A 31 35.248 39.683 18.953 1.00 0.00 O ATOM 476 OE2 GLU A 31 36.954 39.129 20.188 1.00 0.00 O1- ATOM 0 H GLU A 31 32.361 41.136 21.772 1.00 0.00 H new ATOM 0 HA GLU A 31 33.149 38.734 20.438 1.00 0.00 H new ATOM 0 HB2 GLU A 31 34.079 40.019 23.033 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.833 38.609 22.317 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.597 41.267 20.854 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.965 40.859 21.869 1.00 0.00 H new ATOM 483 N GLY A 32 32.589 36.834 22.277 1.00 0.00 N ATOM 484 CA GLY A 32 32.102 35.810 23.214 1.00 0.00 C ATOM 485 C GLY A 32 33.249 35.153 23.980 1.00 0.00 C ATOM 486 O GLY A 32 34.233 34.766 23.356 1.00 0.00 O ATOM 0 H GLY A 32 33.212 36.464 21.559 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.406 36.264 23.920 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.548 35.049 22.665 1.00 0.00 H new ATOM 490 N ILE A 33 33.142 35.038 25.306 1.00 0.00 N ATOM 491 CA ILE A 33 34.136 34.399 26.181 1.00 0.00 C ATOM 492 C ILE A 33 33.452 33.540 27.251 1.00 0.00 C ATOM 493 O ILE A 33 32.396 33.878 27.790 1.00 0.00 O ATOM 494 CB ILE A 33 35.153 35.400 26.787 1.00 0.00 C ATOM 495 CG1 ILE A 33 34.637 36.833 27.040 1.00 0.00 C ATOM 496 CG2 ILE A 33 36.386 35.495 25.874 1.00 0.00 C ATOM 497 CD1 ILE A 33 33.508 36.910 28.068 1.00 0.00 C ATOM 0 H ILE A 33 32.337 35.397 25.819 1.00 0.00 H new ATOM 0 HA ILE A 33 34.730 33.736 25.552 1.00 0.00 H new ATOM 0 HB ILE A 33 35.378 34.988 27.770 1.00 0.00 H new ATOM 0 HG12 ILE A 33 35.467 37.453 27.378 1.00 0.00 H new ATOM 0 HG13 ILE A 33 34.287 37.255 26.098 1.00 0.00 H new ATOM 0 HG21 ILE A 33 37.101 36.199 26.300 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.851 34.513 25.787 1.00 0.00 H new ATOM 0 HG23 ILE A 33 36.081 35.841 24.886 1.00 0.00 H new ATOM 0 HD11 ILE A 33 33.199 37.948 28.192 1.00 0.00 H new ATOM 0 HD12 ILE A 33 32.661 36.318 27.723 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.859 36.519 29.023 1.00 0.00 H new ATOM 509 N CYS A 34 34.054 32.395 27.558 1.00 0.00 N ATOM 510 CA CYS A 34 33.406 31.354 28.347 1.00 0.00 C ATOM 511 C CYS A 34 33.813 31.458 29.831 1.00 0.00 C ATOM 512 O CYS A 34 34.984 31.304 30.196 1.00 0.00 O ATOM 513 CB CYS A 34 33.671 30.001 27.657 1.00 0.00 C ATOM 514 SG CYS A 34 33.749 30.094 25.843 1.00 0.00 S ATOM 0 H CYS A 34 35.004 32.163 27.267 1.00 0.00 H new ATOM 0 HA CYS A 34 32.323 31.472 28.380 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.611 29.593 28.030 1.00 0.00 H new ATOM 0 HB3 CYS A 34 32.885 29.301 27.941 1.00 0.00 H new ATOM 519 N HIS A 35 32.840 31.783 30.683 1.00 0.00 N ATOM 520 CA HIS A 35 32.978 31.941 32.143 1.00 0.00 C ATOM 521 C HIS A 35 32.523 30.692 32.913 1.00 0.00 C ATOM 522 O HIS A 35 31.332 30.471 33.136 1.00 0.00 O ATOM 523 CB HIS A 35 32.214 33.195 32.597 1.00 0.00 C ATOM 524 CG HIS A 35 33.034 34.453 32.510 1.00 0.00 C ATOM 525 ND1 HIS A 35 33.730 35.015 33.580 1.00 0.00 N ATOM 526 CD2 HIS A 35 33.208 35.239 31.409 1.00 0.00 C ATOM 527 CE1 HIS A 35 34.318 36.123 33.102 1.00 0.00 C ATOM 528 NE2 HIS A 35 34.011 36.288 31.803 1.00 0.00 N ATOM 0 H HIS A 35 31.886 31.953 30.365 1.00 0.00 H new ATOM 0 HA HIS A 35 34.036 32.065 32.374 1.00 0.00 H new ATOM 0 HB2 HIS A 35 31.320 33.309 31.985 1.00 0.00 H new ATOM 0 HB3 HIS A 35 31.881 33.057 33.626 1.00 0.00 H new ATOM 0 HD2 HIS A 35 32.798 35.073 30.424 1.00 0.00 H new ATOM 0 HE1 HIS A 35 34.947 36.786 33.677 1.00 0.00 H new ATOM 0 HE2 HIS A 35 34.320 37.058 31.210 1.00 0.00 H new ATOM 536 N GLY A 36 33.475 29.876 33.369 1.00 0.00 N ATOM 537 CA GLY A 36 33.200 28.593 34.020 1.00 0.00 C ATOM 538 C GLY A 36 32.623 27.606 33.007 1.00 0.00 C ATOM 539 O GLY A 36 33.195 27.425 31.931 1.00 0.00 O ATOM 0 H GLY A 36 34.470 30.089 33.296 1.00 0.00 H new ATOM 0 HA2 GLY A 36 34.117 28.190 34.451 1.00 0.00 H new ATOM 0 HA3 GLY A 36 32.498 28.736 34.841 1.00 0.00 H new ATOM 543 N THR A 37 31.479 26.996 33.316 1.00 0.00 N ATOM 544 CA THR A 37 30.680 26.201 32.371 1.00 0.00 C ATOM 545 C THR A 37 29.540 27.018 31.740 1.00 0.00 C ATOM 546 O THR A 37 28.586 26.434 31.227 1.00 0.00 O ATOM 547 CB THR A 37 30.176 24.895 33.010 1.00 0.00 C ATOM 548 OG1 THR A 37 29.324 25.131 34.107 1.00 0.00 O ATOM 549 CG2 THR A 37 31.318 23.999 33.499 1.00 0.00 C ATOM 0 H THR A 37 31.069 27.039 34.249 1.00 0.00 H new ATOM 0 HA THR A 37 31.344 25.919 31.553 1.00 0.00 H new ATOM 0 HB THR A 37 29.629 24.391 32.213 1.00 0.00 H new ATOM 0 HG1 THR A 37 29.027 24.275 34.480 1.00 0.00 H new ATOM 0 HG21 THR A 37 30.905 23.092 33.941 1.00 0.00 H new ATOM 0 HG22 THR A 37 31.958 23.734 32.658 1.00 0.00 H new ATOM 0 HG23 THR A 37 31.904 24.533 34.247 1.00 0.00 H new ATOM 557 N LYS A 38 29.616 28.360 31.776 1.00 0.00 N ATOM 558 CA LYS A 38 28.617 29.299 31.228 1.00 0.00 C ATOM 559 C LYS A 38 29.188 30.140 30.086 1.00 0.00 C ATOM 560 O LYS A 38 30.379 30.452 30.051 1.00 0.00 O ATOM 561 CB LYS A 38 28.066 30.233 32.326 1.00 0.00 C ATOM 562 CG LYS A 38 27.650 29.554 33.639 1.00 0.00 C ATOM 563 CD LYS A 38 26.546 28.504 33.453 1.00 0.00 C ATOM 564 CE LYS A 38 26.200 27.814 34.773 1.00 0.00 C ATOM 565 NZ LYS A 38 27.312 26.965 35.268 1.00 0.00 N1+ ATOM 0 H LYS A 38 30.407 28.841 32.205 1.00 0.00 H new ATOM 0 HA LYS A 38 27.804 28.690 30.834 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.824 30.983 32.552 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.203 30.764 31.925 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.523 29.079 34.087 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.305 30.314 34.340 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.654 28.981 33.046 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.870 27.759 32.726 1.00 0.00 H new ATOM 0 HE2 LYS A 38 25.958 28.567 35.523 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.309 27.201 34.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 26.940 26.259 35.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 27.762 26.479 34.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 28.015 27.560 35.750 1.00 0.00 H new ATOM 579 N CYS A 39 28.323 30.569 29.177 1.00 0.00 N ATOM 580 CA CYS A 39 28.673 31.443 28.062 1.00 0.00 C ATOM 581 C CYS A 39 28.303 32.907 28.351 1.00 0.00 C ATOM 582 O CYS A 39 27.177 33.193 28.775 1.00 0.00 O ATOM 583 CB CYS A 39 27.970 30.897 26.819 1.00 0.00 C ATOM 584 SG CYS A 39 28.481 31.619 25.242 1.00 0.00 S ATOM 0 H CYS A 39 27.336 30.314 29.193 1.00 0.00 H new ATOM 0 HA CYS A 39 29.751 31.447 27.903 1.00 0.00 H new ATOM 0 HB2 CYS A 39 28.136 29.821 26.775 1.00 0.00 H new ATOM 0 HB3 CYS A 39 26.897 31.049 26.936 1.00 0.00 H new ATOM 589 N LYS A 40 29.230 33.842 28.103 1.00 0.00 N ATOM 590 CA LYS A 40 29.017 35.294 28.170 1.00 0.00 C ATOM 591 C LYS A 40 29.614 36.022 26.967 1.00 0.00 C ATOM 592 O LYS A 40 30.463 35.485 26.254 1.00 0.00 O ATOM 593 CB LYS A 40 29.648 35.856 29.453 1.00 0.00 C ATOM 594 CG LYS A 40 28.827 35.536 30.706 1.00 0.00 C ATOM 595 CD LYS A 40 29.374 36.356 31.876 1.00 0.00 C ATOM 596 CE LYS A 40 28.456 36.233 33.089 1.00 0.00 C ATOM 597 NZ LYS A 40 28.946 37.069 34.212 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.185 33.598 27.840 1.00 0.00 H new ATOM 0 HA LYS A 40 27.940 35.460 28.168 1.00 0.00 H new ATOM 0 HB2 LYS A 40 30.652 35.448 29.568 1.00 0.00 H new ATOM 0 HB3 LYS A 40 29.752 36.937 29.358 1.00 0.00 H new ATOM 0 HG2 LYS A 40 27.776 35.771 30.539 1.00 0.00 H new ATOM 0 HG3 LYS A 40 28.883 34.471 30.932 1.00 0.00 H new ATOM 0 HD2 LYS A 40 30.375 36.010 32.134 1.00 0.00 H new ATOM 0 HD3 LYS A 40 29.463 37.402 31.584 1.00 0.00 H new ATOM 0 HE2 LYS A 40 27.445 36.538 32.817 1.00 0.00 H new ATOM 0 HE3 LYS A 40 28.401 35.191 33.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 28.305 36.968 35.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 29.901 36.760 34.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 28.976 38.065 33.916 1.00 0.00 H new ATOM 611 N CYS A 41 29.204 37.272 26.779 1.00 0.00 N ATOM 612 CA CYS A 41 29.855 38.190 25.856 1.00 0.00 C ATOM 613 C CYS A 41 30.901 39.058 26.568 1.00 0.00 C ATOM 614 O CYS A 41 30.860 39.257 27.785 1.00 0.00 O ATOM 615 CB CYS A 41 28.842 39.012 25.060 1.00 0.00 C ATOM 616 SG CYS A 41 27.579 38.035 24.176 1.00 0.00 S ATOM 0 H CYS A 41 28.405 37.678 27.267 1.00 0.00 H new ATOM 0 HA CYS A 41 30.398 37.591 25.125 1.00 0.00 H new ATOM 0 HB2 CYS A 41 28.338 39.698 25.741 1.00 0.00 H new ATOM 0 HB3 CYS A 41 29.381 39.622 24.335 1.00 0.00 H new ATOM 621 N GLY A 42 31.865 39.555 25.795 1.00 0.00 N ATOM 622 CA GLY A 42 32.963 40.392 26.270 1.00 0.00 C ATOM 623 C GLY A 42 32.686 41.870 26.019 1.00 0.00 C ATOM 624 O GLY A 42 32.130 42.576 26.864 1.00 0.00 O ATOM 0 H GLY A 42 31.904 39.381 24.791 1.00 0.00 H new ATOM 0 HA2 GLY A 42 33.115 40.225 27.336 1.00 0.00 H new ATOM 0 HA3 GLY A 42 33.886 40.103 25.768 1.00 0.00 H new ATOM 628 N VAL A 43 33.073 42.339 24.834 1.00 0.00 N ATOM 629 CA VAL A 43 32.998 43.749 24.417 1.00 0.00 C ATOM 630 C VAL A 43 32.383 43.894 23.020 1.00 0.00 C ATOM 631 O VAL A 43 32.393 42.920 22.265 1.00 0.00 O ATOM 632 CB VAL A 43 34.400 44.403 24.455 1.00 0.00 C ATOM 633 CG1 VAL A 43 35.009 44.357 25.859 1.00 0.00 C ATOM 634 CG2 VAL A 43 35.374 43.757 23.463 1.00 0.00 C ATOM 0 H VAL A 43 33.461 41.733 24.110 1.00 0.00 H new ATOM 0 HA VAL A 43 32.347 44.265 25.123 1.00 0.00 H new ATOM 0 HB VAL A 43 34.249 45.442 24.163 1.00 0.00 H new ATOM 0 HG11 VAL A 43 35.993 44.826 25.844 1.00 0.00 H new ATOM 0 HG12 VAL A 43 34.362 44.893 26.554 1.00 0.00 H new ATOM 0 HG13 VAL A 43 35.106 43.320 26.180 1.00 0.00 H new ATOM 0 HG21 VAL A 43 36.343 44.252 23.529 1.00 0.00 H new ATOM 0 HG22 VAL A 43 35.490 42.700 23.703 1.00 0.00 H new ATOM 0 HG23 VAL A 43 34.983 43.859 22.451 1.00 0.00 H new ATOM 644 N PRO A 44 31.860 45.075 22.646 1.00 0.00 N ATOM 645 CA PRO A 44 31.453 45.374 21.273 1.00 0.00 C ATOM 646 C PRO A 44 32.654 45.260 20.325 1.00 0.00 C ATOM 647 O PRO A 44 33.757 45.697 20.654 1.00 0.00 O ATOM 648 CB PRO A 44 30.833 46.777 21.322 1.00 0.00 C ATOM 649 CG PRO A 44 31.425 47.418 22.575 1.00 0.00 C ATOM 650 CD PRO A 44 31.655 46.230 23.505 1.00 0.00 C ATOM 0 HA PRO A 44 30.722 44.667 20.881 1.00 0.00 H new ATOM 0 HB2 PRO A 44 31.080 47.351 20.429 1.00 0.00 H new ATOM 0 HB3 PRO A 44 29.746 46.728 21.378 1.00 0.00 H new ATOM 0 HG2 PRO A 44 32.355 47.943 22.357 1.00 0.00 H new ATOM 0 HG3 PRO A 44 30.743 48.146 23.014 1.00 0.00 H new ATOM 0 HD2 PRO A 44 32.522 46.398 24.144 1.00 0.00 H new ATOM 0 HD3 PRO A 44 30.799 46.079 24.162 1.00 0.00 H new ATOM 658 N ILE A 45 32.456 44.640 19.161 1.00 0.00 N ATOM 659 CA ILE A 45 33.559 44.293 18.247 1.00 0.00 C ATOM 660 C ILE A 45 34.221 45.509 17.598 1.00 0.00 C ATOM 661 O ILE A 45 35.356 45.412 17.140 1.00 0.00 O ATOM 662 CB ILE A 45 33.102 43.284 17.170 1.00 0.00 C ATOM 663 CG1 ILE A 45 32.080 43.876 16.172 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.554 42.009 17.835 1.00 0.00 C ATOM 665 CD1 ILE A 45 32.718 44.503 14.921 1.00 0.00 C ATOM 0 H ILE A 45 31.535 44.363 18.821 1.00 0.00 H new ATOM 0 HA ILE A 45 34.319 43.823 18.871 1.00 0.00 H new ATOM 0 HB ILE A 45 33.982 43.031 16.579 1.00 0.00 H new ATOM 0 HG12 ILE A 45 31.393 43.089 15.861 1.00 0.00 H new ATOM 0 HG13 ILE A 45 31.486 44.634 16.683 1.00 0.00 H new ATOM 0 HG21 ILE A 45 32.235 41.306 17.066 1.00 0.00 H new ATOM 0 HG22 ILE A 45 33.334 41.552 18.444 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.704 42.265 18.467 1.00 0.00 H new ATOM 0 HD11 ILE A 45 31.936 44.895 14.271 1.00 0.00 H new ATOM 0 HD12 ILE A 45 33.383 45.314 15.219 1.00 0.00 H new ATOM 0 HD13 ILE A 45 33.289 43.745 14.385 1.00 0.00 H new