USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 209 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 23 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.137) USER MOD Set 1.2: A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.124 (180deg=-0.124) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 113:sc= 1.3 USER MOD Single : A 16 SER OG : rot -98:sc= 1.28 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -132:sc= 1.26 (180deg=0.123) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= -0.063 F(o=-1.8!,f=-0.063) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.617 5.358 -0.448 1.00 0.00 N ATOM 2 CA GLY A 1 8.109 6.714 -0.383 1.00 0.00 C ATOM 3 C GLY A 1 7.035 7.017 -1.415 1.00 0.00 C ATOM 4 O GLY A 1 6.200 7.893 -1.199 1.00 0.00 O ATOM 0 H2 GLY A 1 9.344 5.224 0.283 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.704 6.893 0.613 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.937 7.409 -0.519 1.00 0.00 H new ATOM 8 N ILE A 2 7.050 6.309 -2.536 1.00 0.00 N ATOM 9 CA ILE A 2 6.065 6.538 -3.589 1.00 0.00 C ATOM 10 C ILE A 2 4.910 5.553 -3.471 1.00 0.00 C ATOM 11 O ILE A 2 5.125 4.345 -3.465 1.00 0.00 O ATOM 12 CB ILE A 2 6.707 6.411 -4.991 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.870 7.400 -5.142 1.00 0.00 C ATOM 14 CG2 ILE A 2 5.671 6.635 -6.086 1.00 0.00 C ATOM 15 CD1 ILE A 2 7.465 8.853 -4.997 1.00 0.00 C ATOM 0 H ILE A 2 7.728 5.575 -2.741 1.00 0.00 H new ATOM 0 HA ILE A 2 5.686 7.553 -3.466 1.00 0.00 H new ATOM 0 HB ILE A 2 7.097 5.398 -5.094 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.630 7.169 -4.395 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.330 7.257 -6.120 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.147 6.541 -7.062 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.879 5.892 -5.995 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.245 7.633 -5.985 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.342 9.489 -5.117 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.729 9.103 -5.761 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.033 9.013 -4.009 1.00 0.00 H new ATOM 27 N PRO A 3 3.665 6.048 -3.369 1.00 0.00 N ATOM 28 CA PRO A 3 2.487 5.189 -3.249 1.00 0.00 C ATOM 29 C PRO A 3 2.359 4.216 -4.405 1.00 0.00 C ATOM 30 O PRO A 3 2.433 4.601 -5.570 1.00 0.00 O ATOM 31 CB PRO A 3 1.314 6.167 -3.269 1.00 0.00 C ATOM 32 CG PRO A 3 1.897 7.446 -2.808 1.00 0.00 C ATOM 33 CD PRO A 3 3.300 7.474 -3.353 1.00 0.00 C ATOM 0 HA PRO A 3 2.536 4.575 -2.350 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.891 6.260 -4.269 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.509 5.837 -2.612 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.318 8.294 -3.173 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.898 7.506 -1.720 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.339 7.914 -4.349 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.969 8.057 -2.720 1.00 0.00 H new ATOM 41 N CYS A 4 2.151 2.958 -4.068 1.00 0.00 N ATOM 42 CA CYS A 4 1.992 1.916 -5.062 1.00 0.00 C ATOM 43 C CYS A 4 0.635 2.038 -5.744 1.00 0.00 C ATOM 44 O CYS A 4 0.355 1.358 -6.728 1.00 0.00 O ATOM 45 CB CYS A 4 2.120 0.543 -4.411 1.00 0.00 C ATOM 46 SG CYS A 4 3.743 0.238 -3.652 1.00 0.00 S ATOM 0 H CYS A 4 2.088 2.631 -3.104 1.00 0.00 H new ATOM 0 HA CYS A 4 2.776 2.030 -5.811 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.348 0.440 -3.649 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.931 -0.224 -5.162 1.00 0.00 H new ATOM 51 N GLY A 5 -0.214 2.903 -5.197 1.00 0.00 N ATOM 52 CA GLY A 5 -1.537 3.091 -5.748 1.00 0.00 C ATOM 53 C GLY A 5 -2.578 2.316 -4.972 1.00 0.00 C ATOM 54 O GLY A 5 -3.719 2.754 -4.838 1.00 0.00 O ATOM 0 H GLY A 5 -0.005 3.477 -4.380 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.789 4.151 -5.737 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.547 2.772 -6.790 1.00 0.00 H new ATOM 58 N GLU A 6 -2.178 1.165 -4.448 1.00 0.00 N ATOM 59 CA GLU A 6 -3.069 0.334 -3.675 1.00 0.00 C ATOM 60 C GLU A 6 -3.321 0.948 -2.317 1.00 0.00 C ATOM 61 O GLU A 6 -2.417 1.493 -1.678 1.00 0.00 O ATOM 62 CB GLU A 6 -2.501 -1.064 -3.497 1.00 0.00 C ATOM 63 CG GLU A 6 -2.409 -1.867 -4.776 1.00 0.00 C ATOM 64 CD GLU A 6 -1.818 -3.242 -4.541 1.00 0.00 C ATOM 65 OE1 GLU A 6 -2.442 -4.046 -3.819 1.00 0.00 O ATOM 66 OE2 GLU A 6 -0.716 -3.514 -5.050 1.00 0.00 O ATOM 0 H GLU A 6 -1.235 0.791 -4.550 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.009 0.263 -4.222 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.506 -0.986 -3.059 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.122 -1.608 -2.785 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.403 -1.969 -5.212 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.797 -1.328 -5.499 1.00 0.00 H new ATOM 73 N SER A 7 -4.548 0.842 -1.888 1.00 0.00 N ATOM 74 CA SER A 7 -4.958 1.365 -0.602 1.00 0.00 C ATOM 75 C SER A 7 -5.364 0.220 0.316 1.00 0.00 C ATOM 76 O SER A 7 -6.157 -0.642 -0.064 1.00 0.00 O ATOM 77 CB SER A 7 -6.122 2.332 -0.781 1.00 0.00 C ATOM 78 OG SER A 7 -5.901 3.194 -1.885 1.00 0.00 O ATOM 0 H SER A 7 -5.296 0.392 -2.415 1.00 0.00 H new ATOM 0 HA SER A 7 -4.122 1.900 -0.151 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.045 1.772 -0.931 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.252 2.923 0.126 1.00 0.00 H new ATOM 0 HG SER A 7 -6.662 3.804 -1.981 1.00 0.00 H new ATOM 84 N CYS A 8 -4.835 0.224 1.523 1.00 0.00 N ATOM 85 CA CYS A 8 -5.150 -0.806 2.502 1.00 0.00 C ATOM 86 C CYS A 8 -6.314 -0.359 3.377 1.00 0.00 C ATOM 87 O CYS A 8 -6.255 -0.425 4.607 1.00 0.00 O ATOM 88 CB CYS A 8 -3.912 -1.134 3.347 1.00 0.00 C ATOM 89 SG CYS A 8 -2.819 0.295 3.651 1.00 0.00 S ATOM 0 H CYS A 8 -4.180 0.933 1.854 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.449 -1.715 1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.236 -1.540 4.305 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.340 -1.915 2.847 1.00 0.00 H new ATOM 94 N VAL A 9 -7.370 0.115 2.723 1.00 0.00 N ATOM 95 CA VAL A 9 -8.556 0.595 3.417 1.00 0.00 C ATOM 96 C VAL A 9 -9.243 -0.538 4.167 1.00 0.00 C ATOM 97 O VAL A 9 -9.436 -0.459 5.383 1.00 0.00 O ATOM 98 CB VAL A 9 -9.561 1.244 2.442 1.00 0.00 C ATOM 99 CG1 VAL A 9 -10.750 1.820 3.198 1.00 0.00 C ATOM 100 CG2 VAL A 9 -8.883 2.321 1.610 1.00 0.00 C ATOM 0 H VAL A 9 -7.426 0.176 1.706 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.224 1.350 4.129 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.928 0.471 1.767 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.446 2.273 2.491 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.255 1.023 3.744 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.402 2.577 3.900 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.609 2.766 0.929 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.483 3.092 2.269 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.070 1.878 1.035 1.00 0.00 H new ATOM 110 N TRP A 10 -9.610 -1.582 3.439 1.00 0.00 N ATOM 111 CA TRP A 10 -10.280 -2.726 4.031 1.00 0.00 C ATOM 112 C TRP A 10 -9.317 -3.894 4.209 1.00 0.00 C ATOM 113 O TRP A 10 -9.263 -4.512 5.270 1.00 0.00 O ATOM 114 CB TRP A 10 -11.455 -3.162 3.153 1.00 0.00 C ATOM 115 CG TRP A 10 -12.408 -2.051 2.822 1.00 0.00 C ATOM 116 CD1 TRP A 10 -12.363 -1.226 1.734 1.00 0.00 C ATOM 117 CD2 TRP A 10 -13.538 -1.635 3.594 1.00 0.00 C ATOM 118 NE1 TRP A 10 -13.403 -0.331 1.778 1.00 0.00 N ATOM 119 CE2 TRP A 10 -14.139 -0.561 2.911 1.00 0.00 C ATOM 120 CE3 TRP A 10 -14.103 -2.071 4.794 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -15.276 0.084 3.391 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -15.231 -1.430 5.271 1.00 0.00 C ATOM 123 CH2 TRP A 10 -15.808 -0.363 4.570 1.00 0.00 C ATOM 0 H TRP A 10 -9.454 -1.659 2.434 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.649 -2.427 5.012 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.067 -3.584 2.226 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -12.001 -3.957 3.661 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.618 -1.271 0.953 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.596 0.388 1.081 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -13.667 -2.894 5.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.722 0.907 2.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -15.675 -1.757 6.200 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -16.690 0.116 4.968 1.00 0.00 H new ATOM 134 N ILE A 11 -8.567 -4.196 3.158 1.00 0.00 N ATOM 135 CA ILE A 11 -7.620 -5.296 3.181 1.00 0.00 C ATOM 136 C ILE A 11 -6.233 -4.841 2.737 1.00 0.00 C ATOM 137 O ILE A 11 -6.096 -3.813 2.071 1.00 0.00 O ATOM 138 CB ILE A 11 -8.103 -6.469 2.290 1.00 0.00 C ATOM 139 CG1 ILE A 11 -8.743 -5.964 0.986 1.00 0.00 C ATOM 140 CG2 ILE A 11 -9.079 -7.351 3.054 1.00 0.00 C ATOM 141 CD1 ILE A 11 -7.749 -5.531 -0.072 1.00 0.00 C ATOM 0 H ILE A 11 -8.599 -3.689 2.274 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.556 -5.646 4.211 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.228 -7.061 2.021 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.372 -6.753 0.575 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.397 -5.124 1.218 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.408 -8.169 2.414 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.587 -7.757 3.938 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.942 -6.759 3.359 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -8.285 -5.190 -0.957 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.135 -4.718 0.316 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.110 -6.373 -0.337 1.00 0.00 H new ATOM 153 N PRO A 12 -5.185 -5.596 3.109 1.00 0.00 N ATOM 154 CA PRO A 12 -3.806 -5.271 2.746 1.00 0.00 C ATOM 155 C PRO A 12 -3.557 -5.428 1.249 1.00 0.00 C ATOM 156 O PRO A 12 -4.154 -6.284 0.594 1.00 0.00 O ATOM 157 CB PRO A 12 -2.957 -6.276 3.533 1.00 0.00 C ATOM 158 CG PRO A 12 -3.886 -6.913 4.512 1.00 0.00 C ATOM 159 CD PRO A 12 -5.258 -6.825 3.909 1.00 0.00 C ATOM 0 HA PRO A 12 -3.567 -4.233 2.978 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.517 -7.021 2.870 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.133 -5.777 4.043 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.607 -7.951 4.694 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.850 -6.400 5.473 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.486 -7.695 3.293 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.032 -6.764 4.674 1.00 0.00 H new ATOM 167 N CYS A 13 -2.682 -4.589 0.723 1.00 0.00 N ATOM 168 CA CYS A 13 -2.337 -4.597 -0.691 1.00 0.00 C ATOM 169 C CYS A 13 -1.643 -5.890 -1.100 1.00 0.00 C ATOM 170 O CYS A 13 -0.969 -6.526 -0.288 1.00 0.00 O ATOM 171 CB CYS A 13 -1.430 -3.413 -0.973 1.00 0.00 C ATOM 172 SG CYS A 13 -2.104 -1.842 -0.350 1.00 0.00 S ATOM 0 H CYS A 13 -2.188 -3.880 1.265 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.256 -4.526 -1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.456 -3.591 -0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.269 -3.333 -2.048 1.00 0.00 H new ATOM 177 N ILE A 14 -1.795 -6.265 -2.363 1.00 0.00 N ATOM 178 CA ILE A 14 -1.170 -7.474 -2.879 1.00 0.00 C ATOM 179 C ILE A 14 0.326 -7.247 -3.105 1.00 0.00 C ATOM 180 O ILE A 14 1.145 -8.128 -2.842 1.00 0.00 O ATOM 181 CB ILE A 14 -1.848 -7.967 -4.186 1.00 0.00 C ATOM 182 CG1 ILE A 14 -1.184 -9.257 -4.682 1.00 0.00 C ATOM 183 CG2 ILE A 14 -1.811 -6.892 -5.267 1.00 0.00 C ATOM 184 CD1 ILE A 14 -1.848 -9.857 -5.905 1.00 0.00 C ATOM 0 H ILE A 14 -2.346 -5.749 -3.049 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.302 -8.255 -2.130 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.894 -8.179 -3.963 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.139 -9.051 -4.912 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.194 -9.992 -3.877 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.293 -7.267 -6.170 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.338 -6.005 -4.916 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.775 -6.635 -5.489 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.322 -10.766 -6.195 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.886 -10.096 -5.675 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.814 -9.140 -6.726 1.00 0.00 H new ATOM 196 N SER A 15 0.681 -6.057 -3.584 1.00 0.00 N ATOM 197 CA SER A 15 2.077 -5.720 -3.842 1.00 0.00 C ATOM 198 C SER A 15 2.833 -5.405 -2.548 1.00 0.00 C ATOM 199 O SER A 15 3.973 -4.935 -2.585 1.00 0.00 O ATOM 200 CB SER A 15 2.161 -4.532 -4.798 1.00 0.00 C ATOM 201 OG SER A 15 1.380 -4.761 -5.956 1.00 0.00 O ATOM 0 H SER A 15 0.021 -5.311 -3.801 1.00 0.00 H new ATOM 0 HA SER A 15 2.549 -6.590 -4.299 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.816 -3.629 -4.294 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.199 -4.361 -5.082 1.00 0.00 H new ATOM 0 HG SER A 15 0.624 -4.137 -5.970 1.00 0.00 H new ATOM 207 N SER A 16 2.203 -5.671 -1.408 1.00 0.00 N ATOM 208 CA SER A 16 2.827 -5.423 -0.114 1.00 0.00 C ATOM 209 C SER A 16 4.126 -6.216 0.026 1.00 0.00 C ATOM 210 O SER A 16 5.165 -5.667 0.388 1.00 0.00 O ATOM 211 CB SER A 16 1.860 -5.791 1.012 1.00 0.00 C ATOM 212 OG SER A 16 1.337 -7.095 0.822 1.00 0.00 O ATOM 0 H SER A 16 1.261 -6.058 -1.355 1.00 0.00 H new ATOM 0 HA SER A 16 3.067 -4.362 -0.046 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.375 -5.737 1.971 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.044 -5.069 1.047 1.00 0.00 H new ATOM 0 HG SER A 16 0.452 -7.035 0.404 1.00 0.00 H new ATOM 218 N ALA A 17 4.055 -7.507 -0.279 1.00 0.00 N ATOM 219 CA ALA A 17 5.215 -8.390 -0.197 1.00 0.00 C ATOM 220 C ALA A 17 6.293 -7.990 -1.199 1.00 0.00 C ATOM 221 O ALA A 17 7.466 -8.314 -1.029 1.00 0.00 O ATOM 222 CB ALA A 17 4.792 -9.833 -0.421 1.00 0.00 C ATOM 0 H ALA A 17 3.200 -7.969 -0.588 1.00 0.00 H new ATOM 0 HA ALA A 17 5.640 -8.295 0.802 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.665 -10.482 -0.358 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.068 -10.123 0.341 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.338 -9.930 -1.407 1.00 0.00 H new ATOM 228 N ILE A 18 5.881 -7.286 -2.241 1.00 0.00 N ATOM 229 CA ILE A 18 6.798 -6.835 -3.276 1.00 0.00 C ATOM 230 C ILE A 18 7.636 -5.659 -2.777 1.00 0.00 C ATOM 231 O ILE A 18 8.744 -5.410 -3.260 1.00 0.00 O ATOM 232 CB ILE A 18 6.039 -6.443 -4.562 1.00 0.00 C ATOM 233 CG1 ILE A 18 5.115 -7.586 -4.994 1.00 0.00 C ATOM 234 CG2 ILE A 18 7.011 -6.096 -5.683 1.00 0.00 C ATOM 235 CD1 ILE A 18 4.287 -7.272 -6.222 1.00 0.00 C ATOM 0 H ILE A 18 4.910 -7.013 -2.393 1.00 0.00 H new ATOM 0 HA ILE A 18 7.464 -7.664 -3.514 1.00 0.00 H new ATOM 0 HB ILE A 18 5.437 -5.559 -4.351 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.717 -8.473 -5.191 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.446 -7.831 -4.169 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.452 -5.823 -6.578 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.636 -5.257 -5.376 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.641 -6.959 -5.898 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.659 -8.129 -6.466 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.657 -6.405 -6.024 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.948 -7.056 -7.061 1.00 0.00 H new ATOM 247 N GLY A 19 7.104 -4.946 -1.799 1.00 0.00 N ATOM 248 CA GLY A 19 7.820 -3.818 -1.241 1.00 0.00 C ATOM 249 C GLY A 19 6.906 -2.739 -0.702 1.00 0.00 C ATOM 250 O GLY A 19 7.351 -1.846 0.019 1.00 0.00 O ATOM 0 H GLY A 19 6.191 -5.126 -1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.469 -4.169 -0.439 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.464 -3.389 -2.009 1.00 0.00 H new ATOM 254 N CYS A 20 5.634 -2.795 -1.067 1.00 0.00 N ATOM 255 CA CYS A 20 4.680 -1.791 -0.619 1.00 0.00 C ATOM 256 C CYS A 20 4.312 -1.982 0.847 1.00 0.00 C ATOM 257 O CYS A 20 3.992 -3.081 1.289 1.00 0.00 O ATOM 258 CB CYS A 20 3.422 -1.830 -1.471 1.00 0.00 C ATOM 259 SG CYS A 20 3.741 -1.751 -3.261 1.00 0.00 S ATOM 0 H CYS A 20 5.240 -3.519 -1.668 1.00 0.00 H new ATOM 0 HA CYS A 20 5.159 -0.818 -0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.873 -2.745 -1.250 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.778 -0.997 -1.189 1.00 0.00 H new ATOM 264 N SER A 21 4.346 -0.896 1.583 1.00 0.00 N ATOM 265 CA SER A 21 4.011 -0.905 2.995 1.00 0.00 C ATOM 266 C SER A 21 2.757 -0.071 3.238 1.00 0.00 C ATOM 267 O SER A 21 2.613 1.016 2.675 1.00 0.00 O ATOM 268 CB SER A 21 5.183 -0.356 3.808 1.00 0.00 C ATOM 269 OG SER A 21 6.391 -1.008 3.452 1.00 0.00 O ATOM 0 H SER A 21 4.607 0.022 1.223 1.00 0.00 H new ATOM 0 HA SER A 21 3.814 -1.929 3.311 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.279 0.716 3.638 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.990 -0.494 4.872 1.00 0.00 H new ATOM 0 HG SER A 21 7.129 -0.641 3.982 1.00 0.00 H new ATOM 275 N CYS A 22 1.853 -0.584 4.061 1.00 0.00 N ATOM 276 CA CYS A 22 0.613 0.119 4.365 1.00 0.00 C ATOM 277 C CYS A 22 0.890 1.344 5.233 1.00 0.00 C ATOM 278 O CYS A 22 1.423 1.228 6.336 1.00 0.00 O ATOM 279 CB CYS A 22 -0.370 -0.822 5.073 1.00 0.00 C ATOM 280 SG CYS A 22 -1.988 -0.073 5.467 1.00 0.00 S ATOM 0 H CYS A 22 1.954 -1.484 4.530 1.00 0.00 H new ATOM 0 HA CYS A 22 0.167 0.453 3.428 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.533 -1.697 4.443 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.087 -1.175 5.997 1.00 0.00 H new ATOM 285 N LYS A 23 0.530 2.512 4.725 1.00 0.00 N ATOM 286 CA LYS A 23 0.736 3.761 5.442 1.00 0.00 C ATOM 287 C LYS A 23 -0.470 4.670 5.259 1.00 0.00 C ATOM 288 O LYS A 23 -0.792 5.059 4.141 1.00 0.00 O ATOM 289 CB LYS A 23 2.002 4.464 4.935 1.00 0.00 C ATOM 290 CG LYS A 23 2.064 5.940 5.299 1.00 0.00 C ATOM 291 CD LYS A 23 3.260 6.629 4.666 1.00 0.00 C ATOM 292 CE LYS A 23 3.088 8.140 4.667 1.00 0.00 C ATOM 293 NZ LYS A 23 2.703 8.659 6.009 1.00 0.00 N ATOM 0 H LYS A 23 0.090 2.621 3.811 1.00 0.00 H new ATOM 0 HA LYS A 23 0.859 3.539 6.502 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.877 3.960 5.345 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.055 4.363 3.851 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.147 6.433 4.975 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.116 6.045 6.383 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.166 6.363 5.210 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.387 6.275 3.643 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.019 8.611 4.350 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.326 8.418 3.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.842 9.689 6.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.703 8.440 6.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.295 8.211 6.737 1.00 0.00 H new ATOM 307 N SER A 24 -1.132 5.003 6.363 1.00 0.00 N ATOM 308 CA SER A 24 -2.308 5.865 6.325 1.00 0.00 C ATOM 309 C SER A 24 -3.372 5.273 5.396 1.00 0.00 C ATOM 310 O SER A 24 -4.068 5.995 4.685 1.00 0.00 O ATOM 311 CB SER A 24 -1.904 7.268 5.870 1.00 0.00 C ATOM 312 OG SER A 24 -0.917 7.823 6.734 1.00 0.00 O ATOM 0 H SER A 24 -0.873 4.688 7.298 1.00 0.00 H new ATOM 0 HA SER A 24 -2.736 5.933 7.325 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.518 7.226 4.851 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.781 7.915 5.852 1.00 0.00 H new ATOM 0 HG SER A 24 -0.675 8.719 6.421 1.00 0.00 H new ATOM 318 N LYS A 25 -3.464 3.941 5.419 1.00 0.00 N ATOM 319 CA LYS A 25 -4.408 3.181 4.597 1.00 0.00 C ATOM 320 C LYS A 25 -4.041 3.228 3.114 1.00 0.00 C ATOM 321 O LYS A 25 -4.849 2.886 2.252 1.00 0.00 O ATOM 322 CB LYS A 25 -5.850 3.649 4.821 1.00 0.00 C ATOM 323 CG LYS A 25 -6.705 2.615 5.535 1.00 0.00 C ATOM 324 CD LYS A 25 -6.197 2.326 6.939 1.00 0.00 C ATOM 325 CE LYS A 25 -6.724 0.995 7.461 1.00 0.00 C ATOM 326 NZ LYS A 25 -8.209 0.907 7.389 1.00 0.00 N ATOM 0 H LYS A 25 -2.879 3.355 6.015 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.340 2.141 4.917 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.841 4.570 5.404 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.303 3.885 3.858 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.734 2.970 5.588 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.716 1.691 4.956 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.107 2.311 6.937 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.504 3.128 7.610 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.286 0.181 6.883 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.404 0.860 8.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.581 0.565 8.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.603 1.848 7.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.481 0.247 6.633 1.00 0.00 H new ATOM 340 N VAL A 26 -2.801 3.599 2.831 1.00 0.00 N ATOM 341 CA VAL A 26 -2.294 3.645 1.468 1.00 0.00 C ATOM 342 C VAL A 26 -0.935 2.961 1.431 1.00 0.00 C ATOM 343 O VAL A 26 -0.067 3.257 2.240 1.00 0.00 O ATOM 344 CB VAL A 26 -2.129 5.090 0.944 1.00 0.00 C ATOM 345 CG1 VAL A 26 -1.761 5.087 -0.533 1.00 0.00 C ATOM 346 CG2 VAL A 26 -3.383 5.916 1.178 1.00 0.00 C ATOM 0 H VAL A 26 -2.120 3.876 3.538 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.019 3.140 0.830 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.317 5.552 1.506 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.650 6.113 -0.882 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.822 4.552 -0.673 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.548 4.593 -1.103 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.230 6.926 0.797 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.224 5.456 0.659 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.596 5.960 2.246 1.00 0.00 H new ATOM 356 N CYS A 27 -0.747 2.040 0.515 1.00 0.00 N ATOM 357 CA CYS A 27 0.519 1.335 0.419 1.00 0.00 C ATOM 358 C CYS A 27 1.538 2.132 -0.388 1.00 0.00 C ATOM 359 O CYS A 27 1.306 2.467 -1.548 1.00 0.00 O ATOM 360 CB CYS A 27 0.308 -0.050 -0.187 1.00 0.00 C ATOM 361 SG CYS A 27 -0.652 -1.163 0.883 1.00 0.00 S ATOM 0 H CYS A 27 -1.447 1.759 -0.172 1.00 0.00 H new ATOM 0 HA CYS A 27 0.919 1.217 1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.203 0.054 -1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.279 -0.501 -0.392 1.00 0.00 H new ATOM 366 N TYR A 28 2.670 2.423 0.240 1.00 0.00 N ATOM 367 CA TYR A 28 3.746 3.164 -0.389 1.00 0.00 C ATOM 368 C TYR A 28 4.949 2.258 -0.572 1.00 0.00 C ATOM 369 O TYR A 28 5.158 1.329 0.203 1.00 0.00 O ATOM 370 CB TYR A 28 4.182 4.353 0.466 1.00 0.00 C ATOM 371 CG TYR A 28 3.156 5.454 0.649 1.00 0.00 C ATOM 372 CD1 TYR A 28 1.936 5.222 1.260 1.00 0.00 C ATOM 373 CD2 TYR A 28 3.438 6.741 0.234 1.00 0.00 C ATOM 374 CE1 TYR A 28 1.026 6.243 1.453 1.00 0.00 C ATOM 375 CE2 TYR A 28 2.533 7.770 0.415 1.00 0.00 C ATOM 376 CZ TYR A 28 1.329 7.515 1.029 1.00 0.00 C ATOM 377 OH TYR A 28 0.428 8.534 1.224 1.00 0.00 O ATOM 0 H TYR A 28 2.864 2.149 1.203 1.00 0.00 H new ATOM 0 HA TYR A 28 3.376 3.527 -1.348 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.466 3.982 1.451 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.076 4.788 0.019 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.691 4.224 1.592 1.00 0.00 H new ATOM 0 HD2 TYR A 28 4.385 6.948 -0.242 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.080 6.043 1.935 1.00 0.00 H new ATOM 0 HE2 TYR A 28 2.770 8.768 0.076 1.00 0.00 H new ATOM 0 HH TYR A 28 0.797 9.369 0.868 1.00 0.00 H new ATOM 387 N ARG A 29 5.749 2.549 -1.571 1.00 0.00 N ATOM 388 CA ARG A 29 6.952 1.785 -1.831 1.00 0.00 C ATOM 389 C ARG A 29 8.108 2.747 -2.009 1.00 0.00 C ATOM 390 O ARG A 29 8.146 3.506 -2.976 1.00 0.00 O ATOM 391 CB ARG A 29 6.795 0.919 -3.078 1.00 0.00 C ATOM 392 CG ARG A 29 7.882 -0.130 -3.230 1.00 0.00 C ATOM 393 CD ARG A 29 7.723 -0.908 -4.523 1.00 0.00 C ATOM 394 NE ARG A 29 8.621 -2.063 -4.585 1.00 0.00 N ATOM 395 CZ ARG A 29 8.781 -2.824 -5.667 1.00 0.00 C ATOM 396 NH1 ARG A 29 8.139 -2.525 -6.793 1.00 0.00 N ATOM 397 NH2 ARG A 29 9.582 -3.884 -5.622 1.00 0.00 N ATOM 0 H ARG A 29 5.588 3.316 -2.224 1.00 0.00 H new ATOM 0 HA ARG A 29 7.142 1.120 -0.988 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.825 0.423 -3.046 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.796 1.561 -3.959 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.860 0.351 -3.211 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.848 -0.816 -2.384 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.691 -1.246 -4.617 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.921 -0.249 -5.369 1.00 0.00 H new ATOM 0 HE ARG A 29 9.156 -2.299 -3.750 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.523 -1.712 -6.829 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.262 -3.108 -7.621 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.074 -4.115 -4.759 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.704 -4.466 -6.450 1.00 0.00 H new ATOM 411 N ASN A 30 9.031 2.730 -1.054 1.00 0.00 N ATOM 412 CA ASN A 30 10.191 3.619 -1.078 1.00 0.00 C ATOM 413 C ASN A 30 9.750 5.083 -1.091 1.00 0.00 C ATOM 414 O ASN A 30 10.422 5.941 -1.657 1.00 0.00 O ATOM 415 CB ASN A 30 11.088 3.318 -2.289 1.00 0.00 C ATOM 416 CG ASN A 30 11.849 2.007 -2.159 1.00 0.00 C ATOM 417 OD1 ASN A 30 11.924 1.468 -0.949 1.00 0.00 O flip ATOM 418 ND2 ASN A 30 12.383 1.489 -3.136 1.00 0.00 N flip ATOM 0 H ASN A 30 8.999 2.106 -0.247 1.00 0.00 H new ATOM 0 HA ASN A 30 10.770 3.441 -0.172 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.474 3.287 -3.189 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.800 4.133 -2.417 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.306 1.930 -4.053 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.903 0.618 -3.031 1.00 0.00 H new TER 425 ASN A 30