USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 230 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 Single : A 182 LYS NZ :NH3+ 153:sc= -0.238 (180deg=-1.18!) USER MOD Single : A 183 ASN : amide:sc= 0 X(o=0,f=-0.0016) USER MOD Single : A 185 MET CE :methyl -151:sc= -1.59 (180deg=-4.17!) USER MOD Single : A 186 THR OG1 : rot 84:sc= 0.337 USER MOD Single : A 188 THR OG1 : rot 165:sc= -0.586! USER MOD Single : A 192 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : B 182 LYS NZ :NH3+ 153:sc= -0.27 (180deg=-1.19!) USER MOD Single : B 183 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 185 MET CE :methyl -148:sc= -1.65 (180deg=-4.35!) USER MOD Single : B 186 THR OG1 : rot 82:sc= 0.387 USER MOD Single : B 188 THR OG1 : rot 167:sc= -0.724! USER MOD Single : B 192 GLN : amide:sc=-0.00136 K(o=-0.0014,f=-1.4) USER MOD Single : B 193 ASN : amide:sc= -6.88! C(o=-6.9!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 180 113.467 140.259 23.519 1.00 0.00 N ATOM 72 CA GLU A 180 113.893 139.169 24.388 1.00 0.00 C ATOM 73 C GLU A 180 112.730 138.226 24.676 1.00 0.00 C ATOM 74 O GLU A 180 112.879 137.004 24.614 1.00 0.00 O ATOM 75 CB GLU A 180 114.430 139.734 25.706 1.00 0.00 C ATOM 76 CG GLU A 180 114.944 138.589 26.581 1.00 0.00 C ATOM 77 CD GLU A 180 115.573 139.148 27.854 1.00 0.00 C ATOM 78 OE1 GLU A 180 115.557 140.357 28.017 1.00 0.00 O ATOM 79 OE2 GLU A 180 116.061 138.359 28.645 1.00 0.00 O ATOM 0 HA GLU A 180 114.681 138.612 23.881 1.00 0.00 H new ATOM 0 HB2 GLU A 180 115.233 140.444 25.509 1.00 0.00 H new ATOM 0 HB3 GLU A 180 113.643 140.279 26.227 1.00 0.00 H new ATOM 0 HG2 GLU A 180 114.124 137.918 26.835 1.00 0.00 H new ATOM 0 HG3 GLU A 180 115.678 138.001 26.031 1.00 0.00 H new ATOM 86 N VAL A 181 111.571 138.799 24.984 1.00 0.00 N ATOM 87 CA VAL A 181 110.392 137.997 25.291 1.00 0.00 C ATOM 88 C VAL A 181 110.036 137.098 24.111 1.00 0.00 C ATOM 89 O VAL A 181 109.707 135.925 24.291 1.00 0.00 O ATOM 90 CB VAL A 181 109.210 138.912 25.615 1.00 0.00 C ATOM 91 CG1 VAL A 181 107.939 138.072 25.759 1.00 0.00 C ATOM 92 CG2 VAL A 181 109.483 139.651 26.926 1.00 0.00 C ATOM 0 H VAL A 181 111.423 139.807 25.028 1.00 0.00 H new ATOM 0 HA VAL A 181 110.614 137.371 26.156 1.00 0.00 H new ATOM 0 HB VAL A 181 109.079 139.635 24.810 1.00 0.00 H new ATOM 0 HG11 VAL A 181 107.096 138.724 25.990 1.00 0.00 H new ATOM 0 HG12 VAL A 181 107.744 137.544 24.826 1.00 0.00 H new ATOM 0 HG13 VAL A 181 108.070 137.349 26.564 1.00 0.00 H new ATOM 0 HG21 VAL A 181 108.641 140.303 27.158 1.00 0.00 H new ATOM 0 HG22 VAL A 181 109.614 138.928 27.731 1.00 0.00 H new ATOM 0 HG23 VAL A 181 110.389 140.249 26.825 1.00 0.00 H new ATOM 102 N LYS A 182 110.102 137.656 22.907 1.00 0.00 N ATOM 103 CA LYS A 182 109.794 136.893 21.704 1.00 0.00 C ATOM 104 C LYS A 182 110.795 135.756 21.519 1.00 0.00 C ATOM 105 O LYS A 182 110.428 134.650 21.124 1.00 0.00 O ATOM 106 CB LYS A 182 109.826 137.810 20.480 1.00 0.00 C ATOM 107 CG LYS A 182 109.447 137.009 19.233 1.00 0.00 C ATOM 108 CD LYS A 182 109.103 137.971 18.094 1.00 0.00 C ATOM 109 CE LYS A 182 110.387 138.590 17.540 1.00 0.00 C ATOM 110 NZ LYS A 182 111.293 137.507 17.061 1.00 0.00 N ATOM 0 H LYS A 182 110.364 138.627 22.739 1.00 0.00 H new ATOM 0 HA LYS A 182 108.796 136.468 21.812 1.00 0.00 H new ATOM 0 HB2 LYS A 182 109.133 138.641 20.616 1.00 0.00 H new ATOM 0 HB3 LYS A 182 110.820 138.240 20.361 1.00 0.00 H new ATOM 0 HG2 LYS A 182 110.273 136.361 18.939 1.00 0.00 H new ATOM 0 HG3 LYS A 182 108.596 136.363 19.447 1.00 0.00 H new ATOM 0 HD2 LYS A 182 108.573 137.440 17.303 1.00 0.00 H new ATOM 0 HD3 LYS A 182 108.436 138.754 18.455 1.00 0.00 H new ATOM 0 HE2 LYS A 182 110.152 139.271 16.722 1.00 0.00 H new ATOM 0 HE3 LYS A 182 110.882 139.179 18.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 182 111.909 137.877 16.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 182 111.877 137.168 17.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 182 110.726 136.719 16.688 1.00 0.00 H new ATOM 124 N ASN A 183 112.063 136.040 21.807 1.00 0.00 N ATOM 125 CA ASN A 183 113.109 135.034 21.658 1.00 0.00 C ATOM 126 C ASN A 183 112.803 133.811 22.515 1.00 0.00 C ATOM 127 O ASN A 183 112.845 132.678 22.033 1.00 0.00 O ATOM 128 CB ASN A 183 114.459 135.624 22.075 1.00 0.00 C ATOM 129 CG ASN A 183 115.569 134.607 21.831 1.00 0.00 C ATOM 130 OD1 ASN A 183 115.769 134.166 20.699 1.00 0.00 O ATOM 131 ND2 ASN A 183 116.308 134.209 22.830 1.00 0.00 N ATOM 0 H ASN A 183 112.388 136.947 22.141 1.00 0.00 H new ATOM 0 HA ASN A 183 113.149 134.730 20.612 1.00 0.00 H new ATOM 0 HB2 ASN A 183 114.658 136.535 21.510 1.00 0.00 H new ATOM 0 HB3 ASN A 183 114.434 135.902 23.129 1.00 0.00 H new ATOM 0 HD21 ASN A 183 117.054 133.531 22.674 1.00 0.00 H new ATOM 0 HD22 ASN A 183 116.140 134.576 23.767 1.00 0.00 H new ATOM 138 N TRP A 184 112.489 134.045 23.785 1.00 0.00 N ATOM 139 CA TRP A 184 112.155 132.955 24.693 1.00 0.00 C ATOM 140 C TRP A 184 110.799 132.353 24.334 1.00 0.00 C ATOM 141 O TRP A 184 110.652 131.135 24.256 1.00 0.00 O ATOM 142 CB TRP A 184 112.120 133.468 26.134 1.00 0.00 C ATOM 143 CG TRP A 184 111.441 132.462 27.008 1.00 0.00 C ATOM 144 CD1 TRP A 184 112.063 131.473 27.686 1.00 0.00 C ATOM 145 CD2 TRP A 184 110.019 132.326 27.300 1.00 0.00 C ATOM 146 NE1 TRP A 184 111.118 130.742 28.381 1.00 0.00 N ATOM 147 CE2 TRP A 184 109.843 131.228 28.175 1.00 0.00 C ATOM 148 CE3 TRP A 184 108.878 133.043 26.897 1.00 0.00 C ATOM 149 CZ2 TRP A 184 108.580 130.854 28.633 1.00 0.00 C ATOM 150 CZ3 TRP A 184 107.604 132.668 27.356 1.00 0.00 C ATOM 151 CH2 TRP A 184 107.456 131.576 28.223 1.00 0.00 C ATOM 0 H TRP A 184 112.459 134.973 24.206 1.00 0.00 H new ATOM 0 HA TRP A 184 112.919 132.183 24.599 1.00 0.00 H new ATOM 0 HB2 TRP A 184 113.134 133.649 26.491 1.00 0.00 H new ATOM 0 HB3 TRP A 184 111.591 134.420 26.179 1.00 0.00 H new ATOM 0 HD1 TRP A 184 113.126 131.284 27.685 1.00 0.00 H new ATOM 0 HE1 TRP A 184 111.336 129.941 28.974 1.00 0.00 H new ATOM 0 HE3 TRP A 184 108.982 133.887 26.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 184 108.471 130.012 29.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 184 106.734 133.224 27.039 1.00 0.00 H new ATOM 0 HH2 TRP A 184 106.474 131.293 28.574 1.00 0.00 H new ATOM 162 N MET A 185 109.814 133.219 24.111 1.00 0.00 N ATOM 163 CA MET A 185 108.467 132.758 23.800 1.00 0.00 C ATOM 164 C MET A 185 108.485 131.831 22.590 1.00 0.00 C ATOM 165 O MET A 185 107.885 130.757 22.611 1.00 0.00 O ATOM 166 CB MET A 185 107.561 133.959 23.510 1.00 0.00 C ATOM 167 CG MET A 185 106.119 133.480 23.338 1.00 0.00 C ATOM 168 SD MET A 185 105.007 134.910 23.321 1.00 0.00 S ATOM 169 CE MET A 185 105.224 135.383 25.055 1.00 0.00 C ATOM 0 H MET A 185 109.922 134.233 24.140 1.00 0.00 H new ATOM 0 HA MET A 185 108.082 132.209 24.659 1.00 0.00 H new ATOM 0 HB2 MET A 185 107.621 134.679 24.326 1.00 0.00 H new ATOM 0 HB3 MET A 185 107.895 134.471 22.608 1.00 0.00 H new ATOM 0 HG2 MET A 185 106.020 132.917 22.410 1.00 0.00 H new ATOM 0 HG3 MET A 185 105.849 132.805 24.150 1.00 0.00 H new ATOM 0 HE1 MET A 185 104.317 135.869 25.416 1.00 0.00 H new ATOM 0 HE2 MET A 185 105.421 134.493 25.653 1.00 0.00 H new ATOM 0 HE3 MET A 185 106.064 136.072 25.142 1.00 0.00 H new ATOM 179 N THR A 186 109.180 132.251 21.537 1.00 0.00 N ATOM 180 CA THR A 186 109.244 131.458 20.318 1.00 0.00 C ATOM 181 C THR A 186 110.171 130.262 20.495 1.00 0.00 C ATOM 182 O THR A 186 109.758 129.116 20.323 1.00 0.00 O ATOM 183 CB THR A 186 109.753 132.327 19.158 1.00 0.00 C ATOM 184 OG1 THR A 186 108.873 133.427 18.972 1.00 0.00 O ATOM 185 CG2 THR A 186 109.809 131.492 17.878 1.00 0.00 C ATOM 0 H THR A 186 109.701 133.127 21.504 1.00 0.00 H new ATOM 0 HA THR A 186 108.241 131.094 20.096 1.00 0.00 H new ATOM 0 HB THR A 186 110.752 132.696 19.391 1.00 0.00 H new ATOM 0 HG1 THR A 186 109.115 134.148 19.591 1.00 0.00 H new ATOM 0 HG21 THR A 186 110.170 132.110 17.056 1.00 0.00 H new ATOM 0 HG22 THR A 186 110.485 130.649 18.023 1.00 0.00 H new ATOM 0 HG23 THR A 186 108.812 131.121 17.642 1.00 0.00 H new ATOM 193 N GLU A 187 111.422 130.537 20.851 1.00 0.00 N ATOM 194 CA GLU A 187 112.410 129.476 20.985 1.00 0.00 C ATOM 195 C GLU A 187 111.963 128.441 22.007 1.00 0.00 C ATOM 196 O GLU A 187 111.971 127.240 21.733 1.00 0.00 O ATOM 197 CB GLU A 187 113.757 130.072 21.419 1.00 0.00 C ATOM 198 CG GLU A 187 114.811 128.965 21.480 1.00 0.00 C ATOM 199 CD GLU A 187 116.165 129.555 21.862 1.00 0.00 C ATOM 200 OE1 GLU A 187 116.229 130.758 22.061 1.00 0.00 O ATOM 201 OE2 GLU A 187 117.115 128.797 21.950 1.00 0.00 O ATOM 0 H GLU A 187 111.771 131.475 21.050 1.00 0.00 H new ATOM 0 HA GLU A 187 112.517 128.986 20.017 1.00 0.00 H new ATOM 0 HB2 GLU A 187 114.067 130.845 20.716 1.00 0.00 H new ATOM 0 HB3 GLU A 187 113.658 130.548 22.394 1.00 0.00 H new ATOM 0 HG2 GLU A 187 114.516 128.210 22.208 1.00 0.00 H new ATOM 0 HG3 GLU A 187 114.882 128.465 20.514 1.00 0.00 H new ATOM 208 N THR A 188 111.565 128.913 23.185 1.00 0.00 N ATOM 209 CA THR A 188 111.172 128.011 24.259 1.00 0.00 C ATOM 210 C THR A 188 109.944 127.202 23.867 1.00 0.00 C ATOM 211 O THR A 188 109.940 125.973 23.963 1.00 0.00 O ATOM 212 CB THR A 188 110.868 128.817 25.528 1.00 0.00 C ATOM 213 OG1 THR A 188 111.942 129.710 25.790 1.00 0.00 O ATOM 214 CG2 THR A 188 110.696 127.864 26.712 1.00 0.00 C ATOM 0 H THR A 188 111.507 129.904 23.417 1.00 0.00 H new ATOM 0 HA THR A 188 111.997 127.323 24.447 1.00 0.00 H new ATOM 0 HB THR A 188 109.949 129.385 25.385 1.00 0.00 H new ATOM 0 HG1 THR A 188 111.657 130.381 26.445 1.00 0.00 H new ATOM 0 HG21 THR A 188 110.480 128.438 27.613 1.00 0.00 H new ATOM 0 HG22 THR A 188 109.872 127.180 26.512 1.00 0.00 H new ATOM 0 HG23 THR A 188 111.614 127.294 26.856 1.00 0.00 H new ATOM 222 N LEU A 189 108.904 127.895 23.415 1.00 0.00 N ATOM 223 CA LEU A 189 107.658 127.232 23.045 1.00 0.00 C ATOM 224 C LEU A 189 107.842 126.421 21.767 1.00 0.00 C ATOM 225 O LEU A 189 107.254 125.351 21.609 1.00 0.00 O ATOM 226 CB LEU A 189 106.556 128.272 22.840 1.00 0.00 C ATOM 227 CG LEU A 189 106.368 129.077 24.128 1.00 0.00 C ATOM 228 CD1 LEU A 189 105.281 130.133 23.913 1.00 0.00 C ATOM 229 CD2 LEU A 189 105.946 128.138 25.260 1.00 0.00 C ATOM 0 H LEU A 189 108.898 128.908 23.296 1.00 0.00 H new ATOM 0 HA LEU A 189 107.373 126.556 23.851 1.00 0.00 H new ATOM 0 HB2 LEU A 189 106.818 128.938 22.018 1.00 0.00 H new ATOM 0 HB3 LEU A 189 105.623 127.780 22.567 1.00 0.00 H new ATOM 0 HG LEU A 189 107.306 129.566 24.391 1.00 0.00 H new ATOM 0 HD11 LEU A 189 105.146 130.708 24.829 1.00 0.00 H new ATOM 0 HD12 LEU A 189 105.579 130.802 23.106 1.00 0.00 H new ATOM 0 HD13 LEU A 189 104.344 129.642 23.651 1.00 0.00 H new ATOM 0 HD21 LEU A 189 105.812 128.711 26.177 1.00 0.00 H new ATOM 0 HD22 LEU A 189 105.008 127.650 24.997 1.00 0.00 H new ATOM 0 HD23 LEU A 189 106.717 127.383 25.413 1.00 0.00 H new ATOM 241 N LEU A 190 108.662 126.939 20.858 1.00 0.00 N ATOM 242 CA LEU A 190 108.917 126.253 19.596 1.00 0.00 C ATOM 243 C LEU A 190 109.441 124.843 19.852 1.00 0.00 C ATOM 244 O LEU A 190 108.989 123.882 19.229 1.00 0.00 O ATOM 245 CB LEU A 190 109.940 127.039 18.773 1.00 0.00 C ATOM 246 CG LEU A 190 110.309 126.242 17.521 1.00 0.00 C ATOM 247 CD1 LEU A 190 109.049 125.976 16.695 1.00 0.00 C ATOM 248 CD2 LEU A 190 111.307 127.045 16.683 1.00 0.00 C ATOM 0 H LEU A 190 109.157 127.824 20.970 1.00 0.00 H new ATOM 0 HA LEU A 190 107.981 126.186 19.042 1.00 0.00 H new ATOM 0 HB2 LEU A 190 109.529 128.008 18.492 1.00 0.00 H new ATOM 0 HB3 LEU A 190 110.831 127.232 19.370 1.00 0.00 H new ATOM 0 HG LEU A 190 110.758 125.293 17.813 1.00 0.00 H new ATOM 0 HD11 LEU A 190 109.312 125.408 15.803 1.00 0.00 H new ATOM 0 HD12 LEU A 190 108.337 125.406 17.291 1.00 0.00 H new ATOM 0 HD13 LEU A 190 108.599 126.925 16.402 1.00 0.00 H new ATOM 0 HD21 LEU A 190 111.571 126.478 15.790 1.00 0.00 H new ATOM 0 HD22 LEU A 190 110.856 127.994 16.391 1.00 0.00 H new ATOM 0 HD23 LEU A 190 112.205 127.236 17.271 1.00 0.00 H new ATOM 260 N VAL A 191 110.399 124.730 20.765 1.00 0.00 N ATOM 261 CA VAL A 191 110.966 123.429 21.106 1.00 0.00 C ATOM 262 C VAL A 191 109.919 122.551 21.787 1.00 0.00 C ATOM 263 O VAL A 191 109.817 121.357 21.503 1.00 0.00 O ATOM 264 CB VAL A 191 112.166 123.609 22.035 1.00 0.00 C ATOM 265 CG1 VAL A 191 112.661 122.239 22.503 1.00 0.00 C ATOM 266 CG2 VAL A 191 113.288 124.326 21.282 1.00 0.00 C ATOM 0 H VAL A 191 110.797 125.516 21.279 1.00 0.00 H new ATOM 0 HA VAL A 191 111.290 122.942 20.186 1.00 0.00 H new ATOM 0 HB VAL A 191 111.870 124.202 22.900 1.00 0.00 H new ATOM 0 HG11 VAL A 191 113.517 122.368 23.165 1.00 0.00 H new ATOM 0 HG12 VAL A 191 111.862 121.727 23.039 1.00 0.00 H new ATOM 0 HG13 VAL A 191 112.958 121.645 21.639 1.00 0.00 H new ATOM 0 HG21 VAL A 191 114.145 124.455 21.943 1.00 0.00 H new ATOM 0 HG22 VAL A 191 113.583 123.732 20.417 1.00 0.00 H new ATOM 0 HG23 VAL A 191 112.936 125.302 20.949 1.00 0.00 H new ATOM 276 N GLN A 192 109.145 123.152 22.686 1.00 0.00 N ATOM 277 CA GLN A 192 108.104 122.415 23.394 1.00 0.00 C ATOM 278 C GLN A 192 107.086 121.848 22.409 1.00 0.00 C ATOM 279 O GLN A 192 106.687 120.686 22.513 1.00 0.00 O ATOM 280 CB GLN A 192 107.394 123.340 24.385 1.00 0.00 C ATOM 281 CG GLN A 192 106.363 122.538 25.183 1.00 0.00 C ATOM 282 CD GLN A 192 105.716 123.427 26.239 1.00 0.00 C ATOM 283 OE1 GLN A 192 106.259 124.476 26.588 1.00 0.00 O ATOM 284 NE2 GLN A 192 104.580 123.069 26.772 1.00 0.00 N ATOM 0 H GLN A 192 109.218 124.137 22.940 1.00 0.00 H new ATOM 0 HA GLN A 192 108.570 121.591 23.934 1.00 0.00 H new ATOM 0 HB2 GLN A 192 108.120 123.793 25.060 1.00 0.00 H new ATOM 0 HB3 GLN A 192 106.903 124.154 23.852 1.00 0.00 H new ATOM 0 HG2 GLN A 192 105.600 122.141 24.513 1.00 0.00 H new ATOM 0 HG3 GLN A 192 106.844 121.684 25.660 1.00 0.00 H new ATOM 0 HE21 GLN A 192 104.132 122.200 26.482 1.00 0.00 H new ATOM 0 HE22 GLN A 192 104.140 123.658 27.479 1.00 0.00 H new ATOM 378 N GLU B 180 111.451 141.867 32.840 1.00 0.00 N ATOM 379 CA GLU B 180 110.287 142.014 31.976 1.00 0.00 C ATOM 380 C GLU B 180 109.662 140.656 31.680 1.00 0.00 C ATOM 381 O GLU B 180 108.442 140.495 31.747 1.00 0.00 O ATOM 382 CB GLU B 180 110.695 142.685 30.662 1.00 0.00 C ATOM 383 CG GLU B 180 109.459 142.881 29.782 1.00 0.00 C ATOM 384 CD GLU B 180 109.838 143.630 28.510 1.00 0.00 C ATOM 385 OE1 GLU B 180 111.007 143.944 28.356 1.00 0.00 O ATOM 386 OE2 GLU B 180 108.954 143.879 27.706 1.00 0.00 O ATOM 0 HA GLU B 180 109.553 142.634 32.491 1.00 0.00 H new ATOM 0 HB2 GLU B 180 111.167 143.647 30.864 1.00 0.00 H new ATOM 0 HB3 GLU B 180 111.431 142.072 30.142 1.00 0.00 H new ATOM 0 HG2 GLU B 180 109.026 141.913 29.529 1.00 0.00 H new ATOM 0 HG3 GLU B 180 108.698 143.438 30.329 1.00 0.00 H new ATOM 393 N VAL B 181 110.504 139.678 31.362 1.00 0.00 N ATOM 394 CA VAL B 181 110.021 138.336 31.056 1.00 0.00 C ATOM 395 C VAL B 181 109.240 137.768 32.239 1.00 0.00 C ATOM 396 O VAL B 181 108.183 137.162 32.062 1.00 0.00 O ATOM 397 CB VAL B 181 111.201 137.419 30.733 1.00 0.00 C ATOM 398 CG1 VAL B 181 110.705 135.978 30.594 1.00 0.00 C ATOM 399 CG2 VAL B 181 111.845 137.864 29.418 1.00 0.00 C ATOM 0 H VAL B 181 111.517 139.788 31.310 1.00 0.00 H new ATOM 0 HA VAL B 181 109.360 138.394 30.191 1.00 0.00 H new ATOM 0 HB VAL B 181 111.935 137.475 31.537 1.00 0.00 H new ATOM 0 HG11 VAL B 181 111.546 135.324 30.364 1.00 0.00 H new ATOM 0 HG12 VAL B 181 110.244 135.660 31.529 1.00 0.00 H new ATOM 0 HG13 VAL B 181 109.971 135.922 29.790 1.00 0.00 H new ATOM 0 HG21 VAL B 181 112.687 137.211 29.186 1.00 0.00 H new ATOM 0 HG22 VAL B 181 111.110 137.807 28.615 1.00 0.00 H new ATOM 0 HG23 VAL B 181 112.198 138.891 29.515 1.00 0.00 H new ATOM 409 N LYS B 182 109.769 137.967 33.440 1.00 0.00 N ATOM 410 CA LYS B 182 109.110 137.476 34.645 1.00 0.00 C ATOM 411 C LYS B 182 107.758 138.159 34.832 1.00 0.00 C ATOM 412 O LYS B 182 106.779 137.523 35.224 1.00 0.00 O ATOM 413 CB LYS B 182 109.990 137.740 35.868 1.00 0.00 C ATOM 414 CG LYS B 182 109.314 137.170 37.116 1.00 0.00 C ATOM 415 CD LYS B 182 110.333 137.080 38.255 1.00 0.00 C ATOM 416 CE LYS B 182 110.607 138.479 38.808 1.00 0.00 C ATOM 417 NZ LYS B 182 109.334 139.073 39.307 1.00 0.00 N ATOM 0 H LYS B 182 110.646 138.461 33.606 1.00 0.00 H new ATOM 0 HA LYS B 182 108.952 136.403 34.537 1.00 0.00 H new ATOM 0 HB2 LYS B 182 110.969 137.281 35.730 1.00 0.00 H new ATOM 0 HB3 LYS B 182 110.154 138.811 35.987 1.00 0.00 H new ATOM 0 HG2 LYS B 182 108.478 137.804 37.411 1.00 0.00 H new ATOM 0 HG3 LYS B 182 108.905 136.183 36.902 1.00 0.00 H new ATOM 0 HD2 LYS B 182 109.954 136.433 39.046 1.00 0.00 H new ATOM 0 HD3 LYS B 182 111.259 136.633 37.894 1.00 0.00 H new ATOM 0 HE2 LYS B 182 111.337 138.426 39.615 1.00 0.00 H new ATOM 0 HE3 LYS B 182 111.036 139.111 38.031 1.00 0.00 H new ATOM 0 HZ1 LYS B 182 109.543 139.762 40.057 1.00 0.00 H new ATOM 0 HZ2 LYS B 182 108.844 139.552 38.524 1.00 0.00 H new ATOM 0 HZ3 LYS B 182 108.726 138.320 39.688 1.00 0.00 H new ATOM 431 N ASN B 183 107.712 139.458 34.547 1.00 0.00 N ATOM 432 CA ASN B 183 106.477 140.218 34.700 1.00 0.00 C ATOM 433 C ASN B 183 105.367 139.611 33.848 1.00 0.00 C ATOM 434 O ASN B 183 104.258 139.379 34.332 1.00 0.00 O ATOM 435 CB ASN B 183 106.706 141.671 34.280 1.00 0.00 C ATOM 436 CG ASN B 183 105.444 142.490 34.527 1.00 0.00 C ATOM 437 OD1 ASN B 183 104.965 142.568 35.659 1.00 0.00 O ATOM 438 ND2 ASN B 183 104.873 143.108 33.530 1.00 0.00 N ATOM 0 H ASN B 183 108.508 140.001 34.212 1.00 0.00 H new ATOM 0 HA ASN B 183 106.177 140.184 35.747 1.00 0.00 H new ATOM 0 HB2 ASN B 183 107.539 142.093 34.841 1.00 0.00 H new ATOM 0 HB3 ASN B 183 106.977 141.715 33.225 1.00 0.00 H new ATOM 0 HD21 ASN B 183 104.028 143.657 33.687 1.00 0.00 H new ATOM 0 HD22 ASN B 183 105.272 143.042 32.593 1.00 0.00 H new ATOM 445 N TRP B 184 105.672 139.355 32.581 1.00 0.00 N ATOM 446 CA TRP B 184 104.696 138.757 31.677 1.00 0.00 C ATOM 447 C TRP B 184 104.454 137.294 32.036 1.00 0.00 C ATOM 448 O TRP B 184 103.312 136.845 32.119 1.00 0.00 O ATOM 449 CB TRP B 184 105.195 138.853 30.233 1.00 0.00 C ATOM 450 CG TRP B 184 104.391 137.940 29.363 1.00 0.00 C ATOM 451 CD1 TRP B 184 103.279 138.293 28.684 1.00 0.00 C ATOM 452 CD2 TRP B 184 104.614 136.529 29.078 1.00 0.00 C ATOM 453 NE1 TRP B 184 102.806 137.192 27.992 1.00 0.00 N ATOM 454 CE2 TRP B 184 103.596 136.080 28.205 1.00 0.00 C ATOM 455 CE3 TRP B 184 105.594 135.605 29.485 1.00 0.00 C ATOM 456 CZ2 TRP B 184 103.549 134.761 27.752 1.00 0.00 C ATOM 457 CZ3 TRP B 184 105.549 134.276 29.032 1.00 0.00 C ATOM 458 CH2 TRP B 184 104.530 133.855 28.167 1.00 0.00 C ATOM 0 H TRP B 184 106.580 139.550 32.159 1.00 0.00 H new ATOM 0 HA TRP B 184 103.758 139.302 31.776 1.00 0.00 H new ATOM 0 HB2 TRP B 184 105.111 139.879 29.876 1.00 0.00 H new ATOM 0 HB3 TRP B 184 106.250 138.584 30.183 1.00 0.00 H new ATOM 0 HD1 TRP B 184 102.831 139.276 28.681 1.00 0.00 H new ATOM 0 HE1 TRP B 184 101.977 137.201 27.398 1.00 0.00 H new ATOM 0 HE3 TRP B 184 106.385 135.919 30.149 1.00 0.00 H new ATOM 0 HZ2 TRP B 184 102.761 134.442 27.086 1.00 0.00 H new ATOM 0 HZ3 TRP B 184 106.305 133.574 29.352 1.00 0.00 H new ATOM 0 HH2 TRP B 184 104.502 132.832 27.821 1.00 0.00 H new ATOM 469 N MET B 185 105.541 136.557 32.251 1.00 0.00 N ATOM 470 CA MET B 185 105.434 135.137 32.564 1.00 0.00 C ATOM 471 C MET B 185 104.544 134.924 33.784 1.00 0.00 C ATOM 472 O MET B 185 103.656 134.071 33.773 1.00 0.00 O ATOM 473 CB MET B 185 106.825 134.560 32.841 1.00 0.00 C ATOM 474 CG MET B 185 106.722 133.044 33.025 1.00 0.00 C ATOM 475 SD MET B 185 108.383 132.325 33.040 1.00 0.00 S ATOM 476 CE MET B 185 108.787 132.655 31.307 1.00 0.00 C ATOM 0 H MET B 185 106.495 136.916 32.215 1.00 0.00 H new ATOM 0 HA MET B 185 104.990 134.627 31.709 1.00 0.00 H new ATOM 0 HB2 MET B 185 107.497 134.792 32.015 1.00 0.00 H new ATOM 0 HB3 MET B 185 107.249 135.018 33.735 1.00 0.00 H new ATOM 0 HG2 MET B 185 106.206 132.814 33.957 1.00 0.00 H new ATOM 0 HG3 MET B 185 106.132 132.608 32.218 1.00 0.00 H new ATOM 0 HE1 MET B 185 109.442 131.869 30.930 1.00 0.00 H new ATOM 0 HE2 MET B 185 107.870 132.677 30.718 1.00 0.00 H new ATOM 0 HE3 MET B 185 109.293 133.617 31.228 1.00 0.00 H new ATOM 486 N THR B 186 104.783 135.706 34.830 1.00 0.00 N ATOM 487 CA THR B 186 104.009 135.576 36.055 1.00 0.00 C ATOM 488 C THR B 186 102.611 136.159 35.880 1.00 0.00 C ATOM 489 O THR B 186 101.612 135.461 36.049 1.00 0.00 O ATOM 490 CB THR B 186 104.722 136.303 37.204 1.00 0.00 C ATOM 491 OG1 THR B 186 106.016 135.743 37.385 1.00 0.00 O ATOM 492 CG2 THR B 186 103.912 136.150 38.492 1.00 0.00 C ATOM 0 H THR B 186 105.501 136.430 34.854 1.00 0.00 H new ATOM 0 HA THR B 186 103.920 134.515 36.289 1.00 0.00 H new ATOM 0 HB THR B 186 104.814 137.362 36.962 1.00 0.00 H new ATOM 0 HG1 THR B 186 106.636 136.135 36.735 1.00 0.00 H new ATOM 0 HG21 THR B 186 104.421 136.667 39.305 1.00 0.00 H new ATOM 0 HG22 THR B 186 102.921 136.581 38.352 1.00 0.00 H new ATOM 0 HG23 THR B 186 103.816 135.092 38.738 1.00 0.00 H new ATOM 500 N GLU B 187 102.550 137.441 35.532 1.00 0.00 N ATOM 501 CA GLU B 187 101.269 138.120 35.405 1.00 0.00 C ATOM 502 C GLU B 187 100.383 137.423 34.382 1.00 0.00 C ATOM 503 O GLU B 187 99.224 137.113 34.659 1.00 0.00 O ATOM 504 CB GLU B 187 101.493 139.576 34.977 1.00 0.00 C ATOM 505 CG GLU B 187 100.148 140.302 34.904 1.00 0.00 C ATOM 506 CD GLU B 187 100.366 141.767 34.543 1.00 0.00 C ATOM 507 OE1 GLU B 187 101.510 142.152 34.371 1.00 0.00 O ATOM 508 OE2 GLU B 187 99.383 142.484 34.442 1.00 0.00 O ATOM 0 H GLU B 187 103.364 138.023 35.335 1.00 0.00 H new ATOM 0 HA GLU B 187 100.771 138.092 36.374 1.00 0.00 H new ATOM 0 HB2 GLU B 187 102.150 140.077 35.687 1.00 0.00 H new ATOM 0 HB3 GLU B 187 101.988 139.608 34.007 1.00 0.00 H new ATOM 0 HG2 GLU B 187 99.509 139.827 34.160 1.00 0.00 H new ATOM 0 HG3 GLU B 187 99.633 140.228 35.862 1.00 0.00 H new ATOM 515 N THR B 188 100.938 137.172 33.200 1.00 0.00 N ATOM 516 CA THR B 188 100.167 136.562 32.125 1.00 0.00 C ATOM 517 C THR B 188 99.693 135.170 32.522 1.00 0.00 C ATOM 518 O THR B 188 98.505 134.856 32.425 1.00 0.00 O ATOM 519 CB THR B 188 101.028 136.465 30.859 1.00 0.00 C ATOM 520 OG1 THR B 188 101.649 137.719 30.613 1.00 0.00 O ATOM 521 CG2 THR B 188 100.145 136.090 29.667 1.00 0.00 C ATOM 0 H THR B 188 101.909 137.379 32.965 1.00 0.00 H new ATOM 0 HA THR B 188 99.295 137.187 31.931 1.00 0.00 H new ATOM 0 HB THR B 188 101.793 135.701 30.997 1.00 0.00 H new ATOM 0 HG1 THR B 188 102.350 137.610 29.936 1.00 0.00 H new ATOM 0 HG21 THR B 188 100.757 136.021 28.768 1.00 0.00 H new ATOM 0 HG22 THR B 188 99.668 135.128 29.856 1.00 0.00 H new ATOM 0 HG23 THR B 188 99.379 136.853 29.527 1.00 0.00 H new ATOM 529 N LEU B 189 100.625 134.339 32.974 1.00 0.00 N ATOM 530 CA LEU B 189 100.298 132.964 33.340 1.00 0.00 C ATOM 531 C LEU B 189 99.475 132.930 34.621 1.00 0.00 C ATOM 532 O LEU B 189 98.599 132.082 34.786 1.00 0.00 O ATOM 533 CB LEU B 189 101.582 132.156 33.530 1.00 0.00 C ATOM 534 CG LEU B 189 102.396 132.175 32.233 1.00 0.00 C ATOM 535 CD1 LEU B 189 103.700 131.399 32.440 1.00 0.00 C ATOM 536 CD2 LEU B 189 101.585 131.517 31.115 1.00 0.00 C ATOM 0 H LEU B 189 101.606 134.590 33.096 1.00 0.00 H new ATOM 0 HA LEU B 189 99.709 132.524 32.535 1.00 0.00 H new ATOM 0 HB2 LEU B 189 102.170 132.575 34.347 1.00 0.00 H new ATOM 0 HB3 LEU B 189 101.341 131.129 33.805 1.00 0.00 H new ATOM 0 HG LEU B 189 102.624 133.205 31.960 1.00 0.00 H new ATOM 0 HD11 LEU B 189 104.281 131.411 31.518 1.00 0.00 H new ATOM 0 HD12 LEU B 189 104.277 131.864 33.239 1.00 0.00 H new ATOM 0 HD13 LEU B 189 103.471 130.368 32.711 1.00 0.00 H new ATOM 0 HD21 LEU B 189 102.163 131.529 30.191 1.00 0.00 H new ATOM 0 HD22 LEU B 189 101.359 130.486 31.388 1.00 0.00 H new ATOM 0 HD23 LEU B 189 100.655 132.066 30.969 1.00 0.00 H new ATOM 548 N LEU B 190 99.765 133.859 35.528 1.00 0.00 N ATOM 549 CA LEU B 190 99.040 133.929 36.792 1.00 0.00 C ATOM 550 C LEU B 190 97.543 134.083 36.540 1.00 0.00 C ATOM 551 O LEU B 190 96.727 133.404 37.164 1.00 0.00 O ATOM 552 CB LEU B 190 99.546 135.114 37.617 1.00 0.00 C ATOM 553 CG LEU B 190 98.689 135.261 38.877 1.00 0.00 C ATOM 554 CD1 LEU B 190 98.769 133.976 39.702 1.00 0.00 C ATOM 555 CD2 LEU B 190 99.210 136.434 39.710 1.00 0.00 C ATOM 0 H LEU B 190 100.490 134.567 35.413 1.00 0.00 H new ATOM 0 HA LEU B 190 99.211 133.004 37.342 1.00 0.00 H new ATOM 0 HB2 LEU B 190 100.590 134.961 37.890 1.00 0.00 H new ATOM 0 HB3 LEU B 190 99.502 136.028 37.025 1.00 0.00 H new ATOM 0 HG LEU B 190 97.653 135.446 38.593 1.00 0.00 H new ATOM 0 HD11 LEU B 190 98.159 134.081 40.599 1.00 0.00 H new ATOM 0 HD12 LEU B 190 98.401 133.139 39.109 1.00 0.00 H new ATOM 0 HD13 LEU B 190 99.805 133.791 39.987 1.00 0.00 H new ATOM 0 HD21 LEU B 190 98.602 136.541 40.608 1.00 0.00 H new ATOM 0 HD22 LEU B 190 100.246 136.247 39.994 1.00 0.00 H new ATOM 0 HD23 LEU B 190 99.154 137.350 39.123 1.00 0.00 H new ATOM 567 N VAL B 191 97.190 134.981 35.626 1.00 0.00 N ATOM 568 CA VAL B 191 95.788 135.200 35.286 1.00 0.00 C ATOM 569 C VAL B 191 95.207 133.966 34.602 1.00 0.00 C ATOM 570 O VAL B 191 94.077 133.564 34.881 1.00 0.00 O ATOM 571 CB VAL B 191 95.658 136.409 34.360 1.00 0.00 C ATOM 572 CG1 VAL B 191 94.208 136.545 33.896 1.00 0.00 C ATOM 573 CG2 VAL B 191 96.074 137.673 35.114 1.00 0.00 C ATOM 0 H VAL B 191 97.849 135.565 35.111 1.00 0.00 H new ATOM 0 HA VAL B 191 95.234 135.388 36.206 1.00 0.00 H new ATOM 0 HB VAL B 191 96.304 136.273 33.492 1.00 0.00 H new ATOM 0 HG11 VAL B 191 94.117 137.407 33.236 1.00 0.00 H new ATOM 0 HG12 VAL B 191 93.912 135.644 33.359 1.00 0.00 H new ATOM 0 HG13 VAL B 191 93.560 136.681 34.762 1.00 0.00 H new ATOM 0 HG21 VAL B 191 95.982 138.537 34.455 1.00 0.00 H new ATOM 0 HG22 VAL B 191 95.428 137.808 35.982 1.00 0.00 H new ATOM 0 HG23 VAL B 191 97.109 137.576 35.443 1.00 0.00 H new ATOM 583 N GLN B 192 95.984 133.373 33.701 1.00 0.00 N ATOM 584 CA GLN B 192 95.535 132.184 32.985 1.00 0.00 C ATOM 585 C GLN B 192 95.246 131.048 33.961 1.00 0.00 C ATOM 586 O GLN B 192 94.229 130.362 33.848 1.00 0.00 O ATOM 587 CB GLN B 192 96.607 131.739 31.987 1.00 0.00 C ATOM 588 CG GLN B 192 96.098 130.536 31.193 1.00 0.00 C ATOM 589 CD GLN B 192 97.130 130.128 30.147 1.00 0.00 C ATOM 590 OE1 GLN B 192 98.024 130.908 29.818 1.00 0.00 O ATOM 591 NE2 GLN B 192 97.061 128.944 29.603 1.00 0.00 N ATOM 0 H GLN B 192 96.920 133.693 33.451 1.00 0.00 H new ATOM 0 HA GLN B 192 94.619 132.431 32.449 1.00 0.00 H new ATOM 0 HB2 GLN B 192 96.851 132.558 31.310 1.00 0.00 H new ATOM 0 HB3 GLN B 192 97.524 131.478 32.515 1.00 0.00 H new ATOM 0 HG2 GLN B 192 95.901 129.702 31.867 1.00 0.00 H new ATOM 0 HG3 GLN B 192 95.154 130.783 30.708 1.00 0.00 H new ATOM 0 HE21 GLN B 192 96.320 128.299 29.877 1.00 0.00 H new ATOM 0 HE22 GLN B 192 97.749 128.663 28.904 1.00 0.00 H new ATOM 600 N ASN B 193 96.144 130.856 34.922 1.00 0.00 N ATOM 601 CA ASN B 193 95.975 129.800 35.912 1.00 0.00 C ATOM 602 C ASN B 193 95.176 130.310 37.108 1.00 0.00 C ATOM 603 O ASN B 193 94.099 130.840 36.893 1.00 0.00 O ATOM 604 CB ASN B 193 97.341 129.301 36.386 1.00 0.00 C ATOM 605 CG ASN B 193 98.140 130.456 36.980 1.00 0.00 C ATOM 606 OD1 ASN B 193 97.600 131.257 37.744 1.00 0.00 O ATOM 607 ND2 ASN B 193 99.402 130.591 36.674 1.00 0.00 N ATOM 0 H ASN B 193 96.990 131.414 35.036 1.00 0.00 H new ATOM 0 HA ASN B 193 95.430 128.978 35.447 1.00 0.00 H new ATOM 0 HB2 ASN B 193 97.212 128.516 37.131 1.00 0.00 H new ATOM 0 HB3 ASN B 193 97.887 128.862 35.551 1.00 0.00 H new ATOM 0 HD21 ASN B 193 99.943 131.361 37.068 1.00 0.00 H new ATOM 0 HD22 ASN B 193 99.847 129.926 36.041 1.00 0.00 H new