USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 238 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 29 MET CE :methyl 179:sc= -0.258 (180deg=-0.144) USER MOD Set 1.2: A 30 ASN : amide:sc= -0.117 X(o=-0.37,f=-0.05) USER MOD Set 2.1: A 11 ASN : amide:sc= -0.192 K(o=-1.2,f=-1.7) USER MOD Set 2.2: A 12 GLN : amide:sc= -0.971 K(o=-1.2,f=-3.5) USER MOD Set 3.1: A 8 THR OG1 : rot 180:sc= 0.00369 USER MOD Set 3.2: A 31 LYS NZ :NH3+ 140:sc= -0.149 (180deg=-2.17!) USER MOD Single : A 6 SER OG : rot 74:sc= 0.819 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 169:sc= -0.023 (180deg=-0.303) USER MOD Single : A 21 HIS :FLIP no HD1:sc= -0.506 F(o=-3.1,f=-0.51) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.72 F(o=-3.1!,f=-0.72) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00698 USER MOD Single : A 24 ASN : amide:sc= -1.13 X(o=-1.1,f=-1.5) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N GLU A 5 -2.752 3.719 -9.019 1.00 1.00 N ATOM 67 CA GLU A 5 -4.154 3.494 -9.501 1.00 1.00 C ATOM 68 C GLU A 5 -4.877 4.840 -9.313 1.00 1.00 C ATOM 69 O GLU A 5 -4.384 5.689 -8.595 1.00 1.00 O ATOM 70 CB GLU A 5 -4.785 2.379 -8.637 1.00 1.00 C ATOM 71 CG GLU A 5 -5.658 1.425 -9.491 1.00 1.00 C ATOM 72 CD GLU A 5 -6.839 2.172 -10.134 1.00 1.00 C ATOM 73 OE1 GLU A 5 -7.697 2.590 -9.374 1.00 1.00 O ATOM 74 OE2 GLU A 5 -6.819 2.289 -11.348 1.00 1.00 O ATOM 0 HA GLU A 5 -4.213 3.179 -10.543 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -3.997 1.810 -8.144 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.394 2.826 -7.852 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.047 0.969 -10.269 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.034 0.616 -8.866 1.00 1.00 H new ATOM 81 N SER A 6 -6.013 5.002 -9.947 1.00 1.00 N ATOM 82 CA SER A 6 -6.779 6.271 -9.830 1.00 1.00 C ATOM 83 C SER A 6 -7.982 6.176 -8.892 1.00 1.00 C ATOM 84 O SER A 6 -8.524 5.122 -8.623 1.00 1.00 O ATOM 85 CB SER A 6 -7.255 6.690 -11.232 1.00 1.00 C ATOM 86 OG SER A 6 -7.921 7.939 -11.090 1.00 1.00 O ATOM 0 H SER A 6 -6.443 4.297 -10.546 1.00 1.00 H new ATOM 0 HA SER A 6 -6.109 7.013 -9.396 1.00 1.00 H new ATOM 0 HB2 SER A 6 -6.410 6.779 -11.915 1.00 1.00 H new ATOM 0 HB3 SER A 6 -7.926 5.941 -11.651 1.00 1.00 H new ATOM 0 HG SER A 6 -7.260 8.647 -10.940 1.00 1.00 H new ATOM 92 N CYS A 7 -8.335 7.345 -8.434 1.00 1.00 N ATOM 93 CA CYS A 7 -9.480 7.532 -7.495 1.00 1.00 C ATOM 94 C CYS A 7 -10.147 8.869 -7.771 1.00 1.00 C ATOM 95 O CYS A 7 -9.640 9.712 -8.485 1.00 1.00 O ATOM 96 CB CYS A 7 -8.934 7.489 -6.082 1.00 1.00 C ATOM 97 SG CYS A 7 -7.632 8.699 -5.766 1.00 1.00 S ATOM 0 H CYS A 7 -7.858 8.212 -8.682 1.00 1.00 H new ATOM 0 HA CYS A 7 -10.224 6.747 -7.627 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.752 7.658 -5.381 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -8.545 6.490 -5.883 1.00 1.00 H new ATOM 102 N THR A 8 -11.287 8.983 -7.160 1.00 1.00 N ATOM 103 CA THR A 8 -12.134 10.200 -7.258 1.00 1.00 C ATOM 104 C THR A 8 -12.145 10.760 -5.836 1.00 1.00 C ATOM 105 O THR A 8 -12.077 11.957 -5.632 1.00 1.00 O ATOM 106 CB THR A 8 -13.534 9.801 -7.705 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.343 9.175 -8.967 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.406 11.032 -8.013 1.00 1.00 C ATOM 0 H THR A 8 -11.683 8.251 -6.571 1.00 1.00 H new ATOM 0 HA THR A 8 -11.769 10.932 -7.978 1.00 1.00 H new ATOM 0 HB THR A 8 -14.008 9.196 -6.932 1.00 1.00 H new ATOM 0 HG1 THR A 8 -14.209 8.885 -9.323 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.397 10.706 -8.329 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.494 11.648 -7.118 1.00 1.00 H new ATOM 0 HG23 THR A 8 -13.945 11.614 -8.810 1.00 1.00 H new ATOM 116 N ALA A 9 -12.231 9.843 -4.902 1.00 1.00 N ATOM 117 CA ALA A 9 -12.253 10.208 -3.451 1.00 1.00 C ATOM 118 C ALA A 9 -11.361 9.261 -2.638 1.00 1.00 C ATOM 119 O ALA A 9 -10.932 8.232 -3.129 1.00 1.00 O ATOM 120 CB ALA A 9 -13.697 10.122 -2.943 1.00 1.00 C ATOM 0 H ALA A 9 -12.288 8.842 -5.088 1.00 1.00 H new ATOM 0 HA ALA A 9 -11.871 11.222 -3.331 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.727 10.386 -1.886 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.323 10.813 -3.507 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.069 9.106 -3.074 1.00 1.00 H new ATOM 126 N SER A 10 -11.115 9.645 -1.409 1.00 1.00 N ATOM 127 CA SER A 10 -10.271 8.827 -0.495 1.00 1.00 C ATOM 128 C SER A 10 -11.091 7.575 -0.178 1.00 1.00 C ATOM 129 O SER A 10 -10.596 6.464 -0.152 1.00 1.00 O ATOM 130 CB SER A 10 -9.984 9.622 0.787 1.00 1.00 C ATOM 131 OG SER A 10 -9.181 8.741 1.562 1.00 1.00 O ATOM 0 H SER A 10 -11.472 10.507 -0.997 1.00 1.00 H new ATOM 0 HA SER A 10 -9.312 8.567 -0.943 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.461 10.554 0.571 1.00 1.00 H new ATOM 0 HB3 SER A 10 -10.904 9.886 1.308 1.00 1.00 H new ATOM 0 HG SER A 10 -8.946 9.173 2.410 1.00 1.00 H new ATOM 137 N ASN A 11 -12.350 7.840 0.056 1.00 1.00 N ATOM 138 CA ASN A 11 -13.338 6.782 0.380 1.00 1.00 C ATOM 139 C ASN A 11 -13.249 5.623 -0.611 1.00 1.00 C ATOM 140 O ASN A 11 -13.404 4.471 -0.254 1.00 1.00 O ATOM 141 CB ASN A 11 -14.729 7.414 0.369 1.00 1.00 C ATOM 142 CG ASN A 11 -15.773 6.425 0.912 1.00 1.00 C ATOM 143 OD1 ASN A 11 -16.027 5.381 0.346 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.403 6.721 2.015 1.00 1.00 N ATOM 0 H ASN A 11 -12.742 8.782 0.034 1.00 1.00 H new ATOM 0 HA ASN A 11 -13.128 6.367 1.366 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.728 8.320 0.975 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.993 7.710 -0.646 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -17.100 6.079 2.392 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.199 7.595 2.500 1.00 1.00 H new ATOM 151 N GLN A 12 -12.995 5.990 -1.839 1.00 1.00 N ATOM 152 CA GLN A 12 -12.869 5.025 -2.938 1.00 1.00 C ATOM 153 C GLN A 12 -11.424 4.529 -2.987 1.00 1.00 C ATOM 154 O GLN A 12 -11.188 3.376 -3.287 1.00 1.00 O ATOM 155 CB GLN A 12 -13.248 5.750 -4.223 1.00 1.00 C ATOM 156 CG GLN A 12 -14.766 5.722 -4.511 1.00 1.00 C ATOM 157 CD GLN A 12 -15.555 6.468 -3.428 1.00 1.00 C ATOM 158 OE1 GLN A 12 -15.732 5.990 -2.326 1.00 1.00 O ATOM 159 NE2 GLN A 12 -16.040 7.646 -3.705 1.00 1.00 N ATOM 0 H GLN A 12 -12.867 6.962 -2.122 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.521 4.162 -2.803 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -12.915 6.786 -4.160 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.717 5.295 -5.059 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -14.962 6.175 -5.483 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -15.108 4.689 -4.566 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.895 8.053 -4.629 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -16.565 8.161 -2.998 1.00 1.00 H new ATOM 168 N CYS A 13 -10.501 5.414 -2.687 1.00 1.00 N ATOM 169 CA CYS A 13 -9.048 5.036 -2.704 1.00 1.00 C ATOM 170 C CYS A 13 -8.823 3.840 -1.782 1.00 1.00 C ATOM 171 O CYS A 13 -7.940 3.036 -2.007 1.00 1.00 O ATOM 172 CB CYS A 13 -8.204 6.232 -2.242 1.00 1.00 C ATOM 173 SG CYS A 13 -6.432 5.999 -1.961 1.00 1.00 S ATOM 0 H CYS A 13 -10.691 6.383 -2.431 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.749 4.763 -3.716 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.318 7.022 -2.985 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.639 6.602 -1.313 1.00 1.00 H new ATOM 178 N TRP A 14 -9.642 3.772 -0.763 1.00 1.00 N ATOM 179 CA TRP A 14 -9.545 2.654 0.215 1.00 1.00 C ATOM 180 C TRP A 14 -9.789 1.340 -0.538 1.00 1.00 C ATOM 181 O TRP A 14 -9.052 0.386 -0.387 1.00 1.00 O ATOM 182 CB TRP A 14 -10.613 2.796 1.298 1.00 1.00 C ATOM 183 CG TRP A 14 -10.578 4.165 1.985 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.500 4.984 2.107 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.634 4.738 2.592 1.00 1.00 C ATOM 186 NE1 TRP A 14 -9.975 6.007 2.789 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.253 5.960 3.133 1.00 1.00 C ATOM 188 CE3 TRP A 14 -12.945 4.285 2.727 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.186 6.735 3.818 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.879 5.061 3.411 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.499 6.285 3.957 1.00 1.00 C ATOM 0 H TRP A 14 -10.378 4.450 -0.568 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.561 2.667 0.683 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.597 2.641 0.855 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.473 2.015 2.045 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.497 4.833 1.735 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.384 6.800 3.041 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.236 3.335 2.303 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.893 7.684 4.241 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -14.896 4.714 3.518 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.222 6.886 4.489 1.00 1.00 H new ATOM 202 N SER A 15 -10.835 1.359 -1.330 1.00 1.00 N ATOM 203 CA SER A 15 -11.239 0.185 -2.146 1.00 1.00 C ATOM 204 C SER A 15 -10.086 -0.220 -3.065 1.00 1.00 C ATOM 205 O SER A 15 -9.789 -1.389 -3.208 1.00 1.00 O ATOM 206 CB SER A 15 -12.478 0.547 -2.988 1.00 1.00 C ATOM 207 OG SER A 15 -12.825 -0.674 -3.626 1.00 1.00 O ATOM 0 H SER A 15 -11.441 2.171 -1.443 1.00 1.00 H new ATOM 0 HA SER A 15 -11.483 -0.650 -1.489 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.291 0.917 -2.364 1.00 1.00 H new ATOM 0 HB3 SER A 15 -12.253 1.328 -3.715 1.00 1.00 H new ATOM 0 HG SER A 15 -13.615 -0.536 -4.189 1.00 1.00 H new ATOM 213 N ILE A 16 -9.478 0.777 -3.658 1.00 1.00 N ATOM 214 CA ILE A 16 -8.329 0.524 -4.583 1.00 1.00 C ATOM 215 C ILE A 16 -7.245 -0.197 -3.788 1.00 1.00 C ATOM 216 O ILE A 16 -6.692 -1.179 -4.235 1.00 1.00 O ATOM 217 CB ILE A 16 -7.801 1.877 -5.141 1.00 1.00 C ATOM 218 CG1 ILE A 16 -8.621 2.340 -6.379 1.00 1.00 C ATOM 219 CG2 ILE A 16 -6.301 1.822 -5.528 1.00 1.00 C ATOM 220 CD1 ILE A 16 -10.058 2.727 -6.013 1.00 1.00 C ATOM 0 H ILE A 16 -9.728 1.759 -3.541 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.635 -0.090 -5.430 1.00 1.00 H new ATOM 0 HB ILE A 16 -7.921 2.595 -4.329 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -8.124 3.192 -6.843 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.640 1.540 -7.119 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -5.988 2.793 -5.911 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.708 1.570 -4.649 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -6.151 1.064 -6.297 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -10.590 3.043 -6.911 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.566 1.868 -5.574 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -10.042 3.546 -5.293 1.00 1.00 H new ATOM 232 N CYS A 17 -6.982 0.315 -2.618 1.00 1.00 N ATOM 233 CA CYS A 17 -5.941 -0.297 -1.746 1.00 1.00 C ATOM 234 C CYS A 17 -6.398 -1.663 -1.230 1.00 1.00 C ATOM 235 O CYS A 17 -5.582 -2.490 -0.889 1.00 1.00 O ATOM 236 CB CYS A 17 -5.669 0.642 -0.578 1.00 1.00 C ATOM 237 SG CYS A 17 -5.121 2.313 -0.991 1.00 1.00 S ATOM 0 H CYS A 17 -7.446 1.135 -2.227 1.00 1.00 H new ATOM 0 HA CYS A 17 -5.029 -0.447 -2.324 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.580 0.720 0.015 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -4.912 0.183 0.058 1.00 1.00 H new ATOM 242 N LYS A 18 -7.690 -1.857 -1.193 1.00 1.00 N ATOM 243 CA LYS A 18 -8.279 -3.134 -0.715 1.00 1.00 C ATOM 244 C LYS A 18 -8.144 -4.210 -1.801 1.00 1.00 C ATOM 245 O LYS A 18 -8.061 -5.382 -1.489 1.00 1.00 O ATOM 246 CB LYS A 18 -9.744 -2.857 -0.379 1.00 1.00 C ATOM 247 CG LYS A 18 -10.409 -4.099 0.258 1.00 1.00 C ATOM 248 CD LYS A 18 -11.902 -3.820 0.577 1.00 1.00 C ATOM 249 CE LYS A 18 -12.710 -3.496 -0.705 1.00 1.00 C ATOM 250 NZ LYS A 18 -12.590 -4.598 -1.702 1.00 1.00 N ATOM 0 H LYS A 18 -8.377 -1.161 -1.483 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.761 -3.505 0.169 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.810 -2.012 0.307 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.282 -2.576 -1.284 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.330 -4.948 -0.421 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -9.882 -4.371 1.172 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -12.337 -4.688 1.072 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -11.976 -2.986 1.274 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -13.759 -3.344 -0.450 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.349 -2.565 -1.141 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -13.279 -4.451 -2.467 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -11.629 -4.604 -2.099 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -12.778 -5.509 -1.237 1.00 1.00 H new ATOM 264 N ARG A 19 -8.126 -3.786 -3.040 1.00 1.00 N ATOM 265 CA ARG A 19 -7.996 -4.742 -4.167 1.00 1.00 C ATOM 266 C ARG A 19 -6.544 -4.771 -4.681 1.00 1.00 C ATOM 267 O ARG A 19 -6.206 -5.562 -5.541 1.00 1.00 O ATOM 268 CB ARG A 19 -8.991 -4.305 -5.245 1.00 1.00 C ATOM 269 CG ARG A 19 -8.656 -2.948 -5.876 1.00 1.00 C ATOM 270 CD ARG A 19 -9.859 -2.447 -6.687 1.00 1.00 C ATOM 271 NE ARG A 19 -10.956 -2.151 -5.715 1.00 1.00 N ATOM 272 CZ ARG A 19 -12.109 -2.759 -5.795 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.826 -2.628 -6.876 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.503 -3.476 -4.779 1.00 1.00 N ATOM 0 H ARG A 19 -8.197 -2.806 -3.315 1.00 1.00 H new ATOM 0 HA ARG A 19 -8.225 -5.761 -3.856 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -9.022 -5.063 -6.028 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.989 -4.257 -4.809 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.403 -2.227 -5.099 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.783 -3.041 -6.522 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.596 -1.554 -7.254 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -10.177 -3.200 -7.408 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.801 -1.463 -4.978 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.485 -2.055 -7.648 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.728 -3.098 -6.950 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.915 -3.551 -3.949 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.399 -3.962 -4.814 1.00 1.00 H new ATOM 288 N LEU A 20 -5.742 -3.894 -4.123 1.00 1.00 N ATOM 289 CA LEU A 20 -4.290 -3.786 -4.494 1.00 1.00 C ATOM 290 C LEU A 20 -3.427 -4.249 -3.322 1.00 1.00 C ATOM 291 O LEU A 20 -2.829 -5.308 -3.368 1.00 1.00 O ATOM 292 CB LEU A 20 -3.895 -2.302 -4.842 1.00 1.00 C ATOM 293 CG LEU A 20 -3.918 -2.058 -6.359 1.00 1.00 C ATOM 294 CD1 LEU A 20 -5.295 -2.255 -6.909 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.409 -0.640 -6.685 1.00 1.00 C ATOM 0 H LEU A 20 -6.040 -3.231 -3.407 1.00 1.00 H new ATOM 0 HA LEU A 20 -4.124 -4.413 -5.370 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.585 -1.615 -4.351 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.900 -2.088 -4.452 1.00 1.00 H new ATOM 0 HG LEU A 20 -3.255 -2.784 -6.829 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -5.286 -2.077 -7.984 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.622 -3.276 -6.713 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.981 -1.556 -6.431 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -3.432 -0.484 -7.764 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -4.048 0.097 -6.198 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.387 -0.529 -6.324 1.00 1.00 H new ATOM 307 N HIS A 21 -3.401 -3.424 -2.310 1.00 1.00 N ATOM 308 CA HIS A 21 -2.601 -3.710 -1.078 1.00 1.00 C ATOM 309 C HIS A 21 -3.508 -4.072 0.120 1.00 1.00 C ATOM 310 O HIS A 21 -3.275 -3.658 1.239 1.00 1.00 O ATOM 311 CB HIS A 21 -1.746 -2.452 -0.752 1.00 1.00 C ATOM 312 CG HIS A 21 -0.774 -2.062 -1.872 1.00 1.00 C ATOM 313 ND1 HIS A 21 -0.737 -2.402 -3.205 1.00 1.00 N flip ATOM 314 CD2 HIS A 21 0.243 -1.281 -1.723 1.00 1.00 C flip ATOM 315 CE1 HIS A 21 0.285 -1.829 -3.807 1.00 1.00 C flip ATOM 316 NE2 HIS A 21 0.862 -1.146 -2.852 1.00 1.00 N flip ATOM 0 H HIS A 21 -3.912 -2.542 -2.283 1.00 1.00 H new ATOM 0 HA HIS A 21 -1.958 -4.571 -1.260 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -2.412 -1.613 -0.552 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -1.180 -2.635 0.161 1.00 1.00 H new ATOM 0 HD2 HIS A 21 0.534 -0.811 -0.795 1.00 1.00 H new ATOM 0 HE1 HIS A 21 0.577 -1.905 -4.844 1.00 1.00 H new ATOM 0 HE2 HIS A 21 1.698 -0.576 -2.981 1.00 1.00 H new ATOM 324 N ASN A 22 -4.514 -4.853 -0.194 1.00 1.00 N ATOM 325 CA ASN A 22 -5.553 -5.367 0.751 1.00 1.00 C ATOM 326 C ASN A 22 -5.692 -4.621 2.091 1.00 1.00 C ATOM 327 O ASN A 22 -5.549 -5.162 3.171 1.00 1.00 O ATOM 328 CB ASN A 22 -5.254 -6.869 1.000 1.00 1.00 C ATOM 329 CG ASN A 22 -6.399 -7.540 1.793 1.00 1.00 C ATOM 330 OD1 ASN A 22 -7.456 -6.847 2.133 1.00 1.00 O flip ATOM 331 ND2 ASN A 22 -6.335 -8.711 2.109 1.00 1.00 N flip ATOM 0 H ASN A 22 -4.663 -5.178 -1.149 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.516 -5.198 0.269 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -5.120 -7.379 0.046 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -4.318 -6.971 1.550 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -5.518 -9.265 1.852 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -7.098 -9.141 2.632 1.00 1.00 H new ATOM 338 N THR A 23 -5.967 -3.358 1.929 1.00 1.00 N ATOM 339 CA THR A 23 -6.159 -2.446 3.091 1.00 1.00 C ATOM 340 C THR A 23 -7.265 -1.437 2.735 1.00 1.00 C ATOM 341 O THR A 23 -7.606 -1.273 1.580 1.00 1.00 O ATOM 342 CB THR A 23 -4.808 -1.747 3.387 1.00 1.00 C ATOM 343 OG1 THR A 23 -5.073 -0.906 4.502 1.00 1.00 O ATOM 344 CG2 THR A 23 -4.378 -0.817 2.253 1.00 1.00 C ATOM 0 H THR A 23 -6.069 -2.909 1.019 1.00 1.00 H new ATOM 0 HA THR A 23 -6.467 -2.986 3.987 1.00 1.00 H new ATOM 0 HB THR A 23 -4.031 -2.496 3.536 1.00 1.00 H new ATOM 0 HG1 THR A 23 -4.256 -0.427 4.752 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.426 -0.350 2.506 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.267 -1.392 1.333 1.00 1.00 H new ATOM 0 HG23 THR A 23 -5.134 -0.045 2.109 1.00 1.00 H new ATOM 352 N ASN A 24 -7.784 -0.791 3.745 1.00 1.00 N ATOM 353 CA ASN A 24 -8.862 0.219 3.572 1.00 1.00 C ATOM 354 C ASN A 24 -8.379 1.574 4.113 1.00 1.00 C ATOM 355 O ASN A 24 -9.156 2.458 4.421 1.00 1.00 O ATOM 356 CB ASN A 24 -10.079 -0.275 4.337 1.00 1.00 C ATOM 357 CG ASN A 24 -11.350 0.435 3.855 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.831 0.200 2.763 1.00 1.00 O ATOM 359 ND2 ASN A 24 -11.921 1.315 4.632 1.00 1.00 N ATOM 0 H ASN A 24 -7.493 -0.929 4.713 1.00 1.00 H new ATOM 0 HA ASN A 24 -9.120 0.351 2.521 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -10.186 -1.352 4.204 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.940 -0.098 5.404 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.763 1.799 4.322 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -11.525 1.519 5.550 1.00 1.00 H new ATOM 366 N ARG A 25 -7.079 1.663 4.196 1.00 1.00 N ATOM 367 CA ARG A 25 -6.383 2.889 4.692 1.00 1.00 C ATOM 368 C ARG A 25 -5.623 3.546 3.531 1.00 1.00 C ATOM 369 O ARG A 25 -4.444 3.323 3.334 1.00 1.00 O ATOM 370 CB ARG A 25 -5.380 2.522 5.826 1.00 1.00 C ATOM 371 CG ARG A 25 -6.097 2.158 7.158 1.00 1.00 C ATOM 372 CD ARG A 25 -6.036 0.646 7.440 1.00 1.00 C ATOM 373 NE ARG A 25 -6.895 -0.065 6.454 1.00 1.00 N ATOM 374 CZ ARG A 25 -7.880 -0.819 6.863 1.00 1.00 C ATOM 375 NH1 ARG A 25 -8.797 -0.308 7.638 1.00 1.00 N ATOM 376 NH2 ARG A 25 -7.911 -2.065 6.478 1.00 1.00 N ATOM 0 H ARG A 25 -6.447 0.908 3.930 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.125 3.581 5.089 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.766 1.680 5.506 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -4.706 3.362 5.997 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -5.633 2.701 7.982 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -7.138 2.478 7.111 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -5.008 0.291 7.369 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -6.376 0.438 8.455 1.00 1.00 H new ATOM 0 HE ARG A 25 -6.714 0.037 5.455 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -8.740 0.671 7.918 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -9.571 -0.888 7.963 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -7.177 -2.430 5.871 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -8.670 -2.675 6.784 1.00 1.00 H new ATOM 390 N GLY A 26 -6.354 4.336 2.786 1.00 1.00 N ATOM 391 CA GLY A 26 -5.794 5.061 1.622 1.00 1.00 C ATOM 392 C GLY A 26 -6.196 6.538 1.609 1.00 1.00 C ATOM 393 O GLY A 26 -7.095 6.958 2.313 1.00 1.00 O ATOM 0 H GLY A 26 -7.346 4.509 2.948 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.707 4.983 1.637 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -6.135 4.586 0.702 1.00 1.00 H new ATOM 397 N LYS A 27 -5.489 7.269 0.787 1.00 1.00 N ATOM 398 CA LYS A 27 -5.720 8.741 0.617 1.00 1.00 C ATOM 399 C LYS A 27 -5.742 9.063 -0.882 1.00 1.00 C ATOM 400 O LYS A 27 -4.869 8.617 -1.601 1.00 1.00 O ATOM 401 CB LYS A 27 -4.578 9.520 1.302 1.00 1.00 C ATOM 402 CG LYS A 27 -4.571 9.232 2.824 1.00 1.00 C ATOM 403 CD LYS A 27 -3.353 9.901 3.509 1.00 1.00 C ATOM 404 CE LYS A 27 -3.396 11.435 3.370 1.00 1.00 C ATOM 405 NZ LYS A 27 -2.235 12.034 4.090 1.00 1.00 N ATOM 0 H LYS A 27 -4.737 6.897 0.207 1.00 1.00 H new ATOM 0 HA LYS A 27 -6.669 9.028 1.070 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.621 9.234 0.866 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -4.701 10.589 1.127 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -5.493 9.602 3.272 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -4.543 8.156 2.994 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -3.335 9.631 4.565 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -2.432 9.521 3.067 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -3.369 11.716 2.317 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -4.330 11.822 3.779 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -2.265 13.069 3.996 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -2.280 11.777 5.097 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.349 11.674 3.680 1.00 1.00 H new ATOM 419 N CYS A 28 -6.717 9.819 -1.322 1.00 1.00 N ATOM 420 CA CYS A 28 -6.809 10.178 -2.767 1.00 1.00 C ATOM 421 C CYS A 28 -6.376 11.616 -3.060 1.00 1.00 C ATOM 422 O CYS A 28 -6.499 12.481 -2.214 1.00 1.00 O ATOM 423 CB CYS A 28 -8.231 10.001 -3.183 1.00 1.00 C ATOM 424 SG CYS A 28 -8.591 10.266 -4.934 1.00 1.00 S ATOM 0 H CYS A 28 -7.458 10.205 -0.736 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.131 9.531 -3.323 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.542 8.990 -2.919 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.846 10.686 -2.600 1.00 1.00 H new ATOM 429 N MET A 29 -5.888 11.811 -4.262 1.00 1.00 N ATOM 430 CA MET A 29 -5.425 13.168 -4.704 1.00 1.00 C ATOM 431 C MET A 29 -4.958 13.059 -6.153 1.00 1.00 C ATOM 432 O MET A 29 -4.548 11.992 -6.552 1.00 1.00 O ATOM 433 CB MET A 29 -4.242 13.660 -3.812 1.00 1.00 C ATOM 434 CG MET A 29 -3.049 12.678 -3.857 1.00 1.00 C ATOM 435 SD MET A 29 -1.639 13.053 -2.785 1.00 1.00 S ATOM 436 CE MET A 29 -0.840 14.303 -3.823 1.00 1.00 C ATOM 0 H MET A 29 -5.789 11.079 -4.965 1.00 1.00 H new ATOM 0 HA MET A 29 -6.243 13.883 -4.614 1.00 1.00 H new ATOM 0 HB2 MET A 29 -3.917 14.644 -4.149 1.00 1.00 H new ATOM 0 HB3 MET A 29 -4.583 13.772 -2.783 1.00 1.00 H new ATOM 0 HG2 MET A 29 -3.417 11.685 -3.599 1.00 1.00 H new ATOM 0 HG3 MET A 29 -2.690 12.627 -4.885 1.00 1.00 H new ATOM 0 HE1 MET A 29 0.052 14.677 -3.321 1.00 1.00 H new ATOM 0 HE2 MET A 29 -0.560 13.858 -4.778 1.00 1.00 H new ATOM 0 HE3 MET A 29 -1.531 15.128 -3.996 1.00 1.00 H new ATOM 446 N ASN A 30 -5.022 14.148 -6.881 1.00 1.00 N ATOM 447 CA ASN A 30 -4.599 14.210 -8.325 1.00 1.00 C ATOM 448 C ASN A 30 -4.880 12.881 -9.048 1.00 1.00 C ATOM 449 O ASN A 30 -4.013 12.249 -9.619 1.00 1.00 O ATOM 450 CB ASN A 30 -3.090 14.542 -8.366 1.00 1.00 C ATOM 451 CG ASN A 30 -2.827 15.846 -7.604 1.00 1.00 C ATOM 452 OD1 ASN A 30 -3.289 16.907 -7.975 1.00 1.00 O ATOM 453 ND2 ASN A 30 -2.091 15.806 -6.526 1.00 1.00 N ATOM 0 H ASN A 30 -5.365 15.038 -6.519 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.172 14.980 -8.841 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.517 13.728 -7.922 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.757 14.640 -9.399 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -1.907 16.661 -6.002 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -1.700 14.919 -6.208 1.00 1.00 H new ATOM 460 N LYS A 31 -6.140 12.536 -8.973 1.00 1.00 N ATOM 461 CA LYS A 31 -6.717 11.306 -9.562 1.00 1.00 C ATOM 462 C LYS A 31 -5.795 10.081 -9.479 1.00 1.00 C ATOM 463 O LYS A 31 -5.648 9.305 -10.403 1.00 1.00 O ATOM 464 CB LYS A 31 -7.078 11.617 -11.008 1.00 1.00 C ATOM 465 CG LYS A 31 -8.132 12.758 -11.124 1.00 1.00 C ATOM 466 CD LYS A 31 -9.490 12.389 -10.460 1.00 1.00 C ATOM 467 CE LYS A 31 -10.119 11.149 -11.133 1.00 1.00 C ATOM 468 NZ LYS A 31 -11.434 10.842 -10.500 1.00 1.00 N ATOM 0 H LYS A 31 -6.833 13.107 -8.489 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.596 11.029 -8.980 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -6.177 11.902 -11.552 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -7.467 10.717 -11.484 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -7.737 13.661 -10.658 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -8.297 12.989 -12.176 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -9.338 12.193 -9.399 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -10.175 13.233 -10.533 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -10.252 11.331 -12.199 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -9.450 10.294 -11.037 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -12.115 10.559 -11.233 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -11.318 10.066 -9.817 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -11.788 11.687 -10.007 1.00 1.00 H new ATOM 482 N LYS A 32 -5.199 9.978 -8.321 1.00 1.00 N ATOM 483 CA LYS A 32 -4.267 8.860 -8.005 1.00 1.00 C ATOM 484 C LYS A 32 -4.531 8.526 -6.540 1.00 1.00 C ATOM 485 O LYS A 32 -4.925 9.389 -5.774 1.00 1.00 O ATOM 486 CB LYS A 32 -2.765 9.272 -8.207 1.00 1.00 C ATOM 487 CG LYS A 32 -2.303 10.445 -7.323 1.00 1.00 C ATOM 488 CD LYS A 32 -0.771 10.573 -7.408 1.00 1.00 C ATOM 489 CE LYS A 32 -0.314 11.736 -6.513 1.00 1.00 C ATOM 490 NZ LYS A 32 1.170 11.849 -6.544 1.00 1.00 N ATOM 0 H LYS A 32 -5.325 10.644 -7.559 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.436 8.011 -8.667 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.133 8.408 -8.002 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.611 9.539 -9.253 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.776 11.371 -7.651 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -2.609 10.280 -6.290 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -0.298 9.644 -7.089 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.465 10.749 -8.439 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -0.765 12.668 -6.854 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -0.653 11.574 -5.490 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 1.471 12.638 -5.936 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 1.593 10.964 -6.198 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 1.485 12.024 -7.520 1.00 1.00 H new ATOM 504 N CYS A 33 -4.299 7.288 -6.190 1.00 1.00 N ATOM 505 CA CYS A 33 -4.521 6.837 -4.800 1.00 1.00 C ATOM 506 C CYS A 33 -3.232 6.437 -4.089 1.00 1.00 C ATOM 507 O CYS A 33 -2.265 6.021 -4.699 1.00 1.00 O ATOM 508 CB CYS A 33 -5.506 5.660 -4.853 1.00 1.00 C ATOM 509 SG CYS A 33 -5.795 4.685 -3.356 1.00 1.00 S ATOM 0 H CYS A 33 -3.960 6.565 -6.825 1.00 1.00 H new ATOM 0 HA CYS A 33 -4.926 7.665 -4.218 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.469 6.052 -5.181 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -5.160 4.977 -5.628 1.00 1.00 H new ATOM 514 N ARG A 34 -3.302 6.595 -2.794 1.00 1.00 N ATOM 515 CA ARG A 34 -2.182 6.276 -1.878 1.00 1.00 C ATOM 516 C ARG A 34 -2.696 5.243 -0.877 1.00 1.00 C ATOM 517 O ARG A 34 -3.871 5.238 -0.567 1.00 1.00 O ATOM 518 CB ARG A 34 -1.775 7.593 -1.202 1.00 1.00 C ATOM 519 CG ARG A 34 -0.524 7.429 -0.307 1.00 1.00 C ATOM 520 CD ARG A 34 -0.890 7.010 1.129 1.00 1.00 C ATOM 521 NE ARG A 34 0.396 6.707 1.831 1.00 1.00 N ATOM 522 CZ ARG A 34 0.780 7.352 2.902 1.00 1.00 C ATOM 523 NH1 ARG A 34 0.337 8.556 3.155 1.00 1.00 N ATOM 524 NH2 ARG A 34 1.617 6.753 3.701 1.00 1.00 N ATOM 0 H ARG A 34 -4.132 6.949 -2.319 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.310 5.858 -2.381 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.577 8.345 -1.966 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.605 7.962 -0.599 1.00 1.00 H new ATOM 0 HG2 ARG A 34 0.139 6.682 -0.744 1.00 1.00 H new ATOM 0 HG3 ARG A 34 0.028 8.369 -0.281 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -1.430 7.808 1.639 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -1.542 6.137 1.123 1.00 1.00 H new ATOM 0 HE ARG A 34 0.996 5.970 1.460 1.00 1.00 H new ATOM 0 HH11 ARG A 34 -0.317 9.004 2.513 1.00 1.00 H new ATOM 0 HH12 ARG A 34 0.645 9.047 3.994 1.00 1.00 H new ATOM 0 HH21 ARG A 34 1.949 5.814 3.481 1.00 1.00 H new ATOM 0 HH22 ARG A 34 1.940 7.223 4.547 1.00 1.00 H new ATOM 538 N CYS A 35 -1.816 4.398 -0.402 1.00 1.00 N ATOM 539 CA CYS A 35 -2.209 3.356 0.578 1.00 1.00 C ATOM 540 C CYS A 35 -1.233 3.344 1.759 1.00 1.00 C ATOM 541 O CYS A 35 -0.164 3.919 1.687 1.00 1.00 O ATOM 542 CB CYS A 35 -2.208 2.048 -0.169 1.00 1.00 C ATOM 543 SG CYS A 35 -3.240 1.998 -1.652 1.00 1.00 S ATOM 0 H CYS A 35 -0.829 4.391 -0.659 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.196 3.546 1.000 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.182 1.813 -0.453 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.539 1.262 0.510 1.00 1.00 H new