USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 227 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 32 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.848 K(o=0.85,f=-0.96) USER MOD Set 2.1: A 24 THR OG1 : rot -52:sc= 1.66 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.41 K(o=2.1,f=0.15) USER MOD Set 3.1: A 2 GLN :FLIP amide:sc= -0.641 F(o=-2.7!,f=-1.2) USER MOD Set 3.2: A 3 SER OG : rot 180:sc= 0.145 USER MOD Set 3.3: A 13 TYR OH : rot 71:sc= -0.729 USER MOD Single : A 4 HIS : no HD1:sc= -2.08 X(o=-2.1,f=-2!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN :FLIP amide:sc= -0.556 F(o=-1.3,f=-0.56) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0224 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -57:sc= 0.0496 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -8:sc= -1.56 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 0.661 -3.825 -6.474 1.00 0.00 N ATOM 18 CA GLN A 2 0.569 -4.512 -5.222 1.00 0.00 C ATOM 19 C GLN A 2 -0.777 -5.215 -5.095 1.00 0.00 C ATOM 20 O GLN A 2 -1.819 -4.681 -5.496 1.00 0.00 O ATOM 21 CB GLN A 2 0.782 -3.562 -4.049 1.00 0.00 C ATOM 22 CG GLN A 2 0.889 -4.314 -2.747 1.00 0.00 C ATOM 23 CD GLN A 2 2.119 -5.211 -2.695 1.00 0.00 C ATOM 24 OE1 GLN A 2 1.941 -6.405 -2.217 1.00 0.00 O flip ATOM 25 NE2 GLN A 2 3.181 -4.876 -3.211 1.00 0.00 N flip ATOM 0 HA GLN A 2 1.361 -5.260 -5.196 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.689 -2.979 -4.210 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.046 -2.855 -3.996 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.926 -3.603 -1.922 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.006 -4.920 -2.606 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.294 -3.931 -3.579 1.00 0.00 H new ATOM 0 HE22 GLN A 2 3.951 -5.542 -3.272 1.00 0.00 H new ATOM 34 N SER A 3 -0.731 -6.404 -4.565 1.00 0.00 N ATOM 35 CA SER A 3 -1.872 -7.232 -4.343 1.00 0.00 C ATOM 36 C SER A 3 -2.714 -6.749 -3.145 1.00 0.00 C ATOM 37 O SER A 3 -2.267 -5.898 -2.341 1.00 0.00 O ATOM 38 CB SER A 3 -1.354 -8.643 -4.122 1.00 0.00 C ATOM 39 OG SER A 3 -0.190 -8.620 -3.283 1.00 0.00 O ATOM 0 H SER A 3 0.142 -6.837 -4.265 1.00 0.00 H new ATOM 0 HA SER A 3 -2.539 -7.192 -5.204 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.130 -9.255 -3.662 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.111 -9.103 -5.080 1.00 0.00 H new ATOM 0 HG SER A 3 0.133 -9.535 -3.147 1.00 0.00 H new ATOM 45 N HIS A 4 -3.915 -7.299 -3.017 1.00 0.00 N ATOM 46 CA HIS A 4 -4.828 -6.934 -1.950 1.00 0.00 C ATOM 47 C HIS A 4 -4.220 -7.358 -0.614 1.00 0.00 C ATOM 48 O HIS A 4 -3.738 -8.478 -0.484 1.00 0.00 O ATOM 49 CB HIS A 4 -6.200 -7.613 -2.166 1.00 0.00 C ATOM 50 CG HIS A 4 -7.335 -7.063 -1.330 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.598 -7.579 -1.347 1.00 0.00 N ATOM 52 CD2 HIS A 4 -7.400 -5.984 -0.526 1.00 0.00 C ATOM 53 CE1 HIS A 4 -9.392 -6.841 -0.601 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.686 -5.861 -0.091 1.00 0.00 N ATOM 0 H HIS A 4 -4.280 -8.010 -3.651 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.984 -5.855 -1.949 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.469 -7.523 -3.218 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.097 -8.677 -1.953 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.578 -5.331 -0.271 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.445 -7.013 -0.437 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -9.039 -5.130 0.527 1.00 0.00 H new ATOM 63 N TYR A 5 -4.213 -6.430 0.341 1.00 0.00 N ATOM 64 CA TYR A 5 -3.654 -6.606 1.690 1.00 0.00 C ATOM 65 C TYR A 5 -2.139 -6.519 1.703 1.00 0.00 C ATOM 66 O TYR A 5 -1.506 -6.759 2.727 1.00 0.00 O ATOM 67 CB TYR A 5 -4.147 -7.880 2.406 1.00 0.00 C ATOM 68 CG TYR A 5 -5.621 -7.876 2.716 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.119 -7.125 3.768 1.00 0.00 C ATOM 70 CD2 TYR A 5 -6.513 -8.620 1.961 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.464 -7.109 4.057 1.00 0.00 C ATOM 72 CE2 TYR A 5 -7.861 -8.611 2.244 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.330 -7.852 3.294 1.00 0.00 C ATOM 74 OH TYR A 5 -9.676 -7.825 3.575 1.00 0.00 O ATOM 0 H TYR A 5 -4.609 -5.501 0.197 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.041 -5.765 2.266 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.919 -8.745 1.784 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.591 -8.000 3.336 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.440 -6.542 4.372 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.146 -9.216 1.138 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.836 -6.516 4.879 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.546 -9.195 1.647 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.154 -8.403 2.944 1.00 0.00 H new ATOM 84 N GLY A 6 -1.566 -6.127 0.601 1.00 0.00 N ATOM 85 CA GLY A 6 -0.146 -5.954 0.559 1.00 0.00 C ATOM 86 C GLY A 6 0.215 -4.512 0.792 1.00 0.00 C ATOM 87 O GLY A 6 -0.673 -3.644 0.791 1.00 0.00 O ATOM 0 H GLY A 6 -2.055 -5.924 -0.270 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.325 -6.580 1.316 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.238 -6.280 -0.408 1.00 0.00 H new ATOM 91 N GLN A 7 1.482 -4.243 0.997 1.00 0.00 N ATOM 92 CA GLN A 7 1.933 -2.896 1.214 1.00 0.00 C ATOM 93 C GLN A 7 2.217 -2.215 -0.110 1.00 0.00 C ATOM 94 O GLN A 7 3.176 -2.573 -0.803 1.00 0.00 O ATOM 95 CB GLN A 7 3.191 -2.837 2.104 1.00 0.00 C ATOM 96 CG GLN A 7 3.635 -1.403 2.381 1.00 0.00 C ATOM 97 CD GLN A 7 4.907 -1.269 3.181 1.00 0.00 C ATOM 98 OE1 GLN A 7 5.601 -0.191 2.954 1.00 0.00 O flip ATOM 99 NE2 GLN A 7 5.250 -2.109 4.005 1.00 0.00 N flip ATOM 0 H GLN A 7 2.220 -4.946 1.017 1.00 0.00 H new ATOM 0 HA GLN A 7 1.131 -2.373 1.735 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.990 -3.342 3.049 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.003 -3.380 1.619 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.768 -0.890 1.428 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.835 -0.888 2.912 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.678 -2.941 4.154 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.107 -1.976 4.542 1.00 0.00 H new ATOM 108 N CYS A 8 1.372 -1.264 -0.466 1.00 0.00 N ATOM 109 CA CYS A 8 1.580 -0.447 -1.654 1.00 0.00 C ATOM 110 C CYS A 8 2.715 0.492 -1.422 1.00 0.00 C ATOM 111 O CYS A 8 3.464 0.817 -2.319 1.00 0.00 O ATOM 112 CB CYS A 8 0.336 0.341 -2.005 1.00 0.00 C ATOM 113 SG CYS A 8 -0.509 1.088 -0.580 1.00 0.00 S ATOM 0 H CYS A 8 0.526 -1.035 0.055 1.00 0.00 H new ATOM 0 HA CYS A 8 1.809 -1.111 -2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.607 1.131 -2.706 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.362 -0.318 -2.521 1.00 0.00 H new ATOM 118 N GLY A 9 2.837 0.949 -0.213 1.00 0.00 N ATOM 119 CA GLY A 9 3.952 1.735 0.085 1.00 0.00 C ATOM 120 C GLY A 9 3.649 3.091 0.577 1.00 0.00 C ATOM 121 O GLY A 9 2.781 3.798 0.058 1.00 0.00 O ATOM 0 H GLY A 9 2.185 0.786 0.554 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.551 1.219 0.835 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.567 1.820 -0.811 1.00 0.00 H new ATOM 125 N GLY A 10 4.330 3.422 1.606 1.00 0.00 N ATOM 126 CA GLY A 10 4.309 4.709 2.159 1.00 0.00 C ATOM 127 C GLY A 10 5.593 5.379 1.763 1.00 0.00 C ATOM 128 O GLY A 10 6.209 4.992 0.751 1.00 0.00 O ATOM 0 H GLY A 10 4.941 2.773 2.103 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.451 5.272 1.792 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.218 4.661 3.244 1.00 0.00 H new ATOM 132 N ILE A 11 6.001 6.350 2.519 1.00 0.00 N ATOM 133 CA ILE A 11 7.270 7.017 2.311 1.00 0.00 C ATOM 134 C ILE A 11 8.395 5.965 2.359 1.00 0.00 C ATOM 135 O ILE A 11 8.409 5.096 3.241 1.00 0.00 O ATOM 136 CB ILE A 11 7.519 8.074 3.424 1.00 0.00 C ATOM 137 CG1 ILE A 11 6.359 9.082 3.476 1.00 0.00 C ATOM 138 CG2 ILE A 11 8.844 8.796 3.190 1.00 0.00 C ATOM 139 CD1 ILE A 11 6.452 10.076 4.616 1.00 0.00 C ATOM 0 H ILE A 11 5.466 6.713 3.308 1.00 0.00 H new ATOM 0 HA ILE A 11 7.255 7.520 1.344 1.00 0.00 H new ATOM 0 HB ILE A 11 7.573 7.559 4.383 1.00 0.00 H new ATOM 0 HG12 ILE A 11 6.325 9.629 2.534 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.420 8.535 3.561 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.002 9.532 3.978 1.00 0.00 H new ATOM 0 HG22 ILE A 11 9.659 8.073 3.201 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.818 9.300 2.224 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.597 10.751 4.581 1.00 0.00 H new ATOM 0 HD12 ILE A 11 6.454 9.541 5.566 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.373 10.652 4.522 1.00 0.00 H new ATOM 151 N GLY A 12 9.277 5.994 1.394 1.00 0.00 N ATOM 152 CA GLY A 12 10.373 5.059 1.385 1.00 0.00 C ATOM 153 C GLY A 12 10.120 3.885 0.473 1.00 0.00 C ATOM 154 O GLY A 12 11.023 3.094 0.195 1.00 0.00 O ATOM 0 H GLY A 12 9.260 6.648 0.611 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.282 5.572 1.069 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.547 4.697 2.398 1.00 0.00 H new ATOM 158 N TYR A 13 8.910 3.759 0.019 1.00 0.00 N ATOM 159 CA TYR A 13 8.539 2.671 -0.837 1.00 0.00 C ATOM 160 C TYR A 13 8.197 3.240 -2.198 1.00 0.00 C ATOM 161 O TYR A 13 7.263 4.024 -2.328 1.00 0.00 O ATOM 162 CB TYR A 13 7.338 1.941 -0.222 1.00 0.00 C ATOM 163 CG TYR A 13 6.929 0.616 -0.866 1.00 0.00 C ATOM 164 CD1 TYR A 13 6.878 -0.545 -0.113 1.00 0.00 C ATOM 165 CD2 TYR A 13 6.572 0.536 -2.203 1.00 0.00 C ATOM 166 CE1 TYR A 13 6.478 -1.741 -0.672 1.00 0.00 C ATOM 167 CE2 TYR A 13 6.180 -0.650 -2.766 1.00 0.00 C ATOM 168 CZ TYR A 13 6.129 -1.783 -2.002 1.00 0.00 C ATOM 169 OH TYR A 13 5.737 -2.973 -2.577 1.00 0.00 O ATOM 0 H TYR A 13 8.151 4.407 0.231 1.00 0.00 H new ATOM 0 HA TYR A 13 9.354 1.955 -0.945 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.557 1.754 0.829 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.480 2.613 -0.254 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.156 -0.514 0.930 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.603 1.427 -2.813 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.439 -2.637 -0.070 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.912 -0.690 -3.811 1.00 0.00 H new ATOM 0 HH TYR A 13 4.856 -3.229 -2.232 1.00 0.00 H new ATOM 179 N SER A 14 8.946 2.863 -3.191 1.00 0.00 N ATOM 180 CA SER A 14 8.730 3.349 -4.529 1.00 0.00 C ATOM 181 C SER A 14 8.585 2.211 -5.553 1.00 0.00 C ATOM 182 O SER A 14 8.717 2.417 -6.760 1.00 0.00 O ATOM 183 CB SER A 14 9.826 4.351 -4.888 1.00 0.00 C ATOM 184 OG SER A 14 11.061 4.004 -4.265 1.00 0.00 O ATOM 0 H SER A 14 9.725 2.210 -3.101 1.00 0.00 H new ATOM 0 HA SER A 14 7.774 3.871 -4.564 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.956 4.381 -5.970 1.00 0.00 H new ATOM 0 HB3 SER A 14 9.526 5.351 -4.576 1.00 0.00 H new ATOM 0 HG SER A 14 11.747 4.659 -4.511 1.00 0.00 H new ATOM 190 N GLY A 15 8.276 1.031 -5.065 1.00 0.00 N ATOM 191 CA GLY A 15 8.000 -0.095 -5.939 1.00 0.00 C ATOM 192 C GLY A 15 6.546 -0.090 -6.381 1.00 0.00 C ATOM 193 O GLY A 15 6.064 0.938 -6.888 1.00 0.00 O ATOM 0 H GLY A 15 8.209 0.822 -4.069 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.651 -0.051 -6.812 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.224 -1.027 -5.421 1.00 0.00 H new ATOM 197 N PRO A 16 5.822 -1.211 -6.227 1.00 0.00 N ATOM 198 CA PRO A 16 4.384 -1.289 -6.530 1.00 0.00 C ATOM 199 C PRO A 16 3.529 -0.414 -5.599 1.00 0.00 C ATOM 200 O PRO A 16 2.942 -0.898 -4.638 1.00 0.00 O ATOM 201 CB PRO A 16 4.039 -2.769 -6.307 1.00 0.00 C ATOM 202 CG PRO A 16 5.339 -3.472 -6.376 1.00 0.00 C ATOM 203 CD PRO A 16 6.345 -2.521 -5.804 1.00 0.00 C ATOM 0 HA PRO A 16 4.177 -0.929 -7.538 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.557 -2.922 -5.342 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.350 -3.134 -7.069 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.312 -4.402 -5.808 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.588 -3.734 -7.404 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.408 -2.601 -4.719 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.345 -2.704 -6.196 1.00 0.00 H new ATOM 211 N THR A 17 3.496 0.867 -5.885 1.00 0.00 N ATOM 212 CA THR A 17 2.723 1.810 -5.113 1.00 0.00 C ATOM 213 C THR A 17 1.291 1.842 -5.619 1.00 0.00 C ATOM 214 O THR A 17 0.368 2.310 -4.939 1.00 0.00 O ATOM 215 CB THR A 17 3.369 3.215 -5.158 1.00 0.00 C ATOM 216 OG1 THR A 17 3.708 3.563 -6.519 1.00 0.00 O ATOM 217 CG2 THR A 17 4.624 3.261 -4.302 1.00 0.00 C ATOM 0 H THR A 17 4.007 1.285 -6.663 1.00 0.00 H new ATOM 0 HA THR A 17 2.711 1.490 -4.071 1.00 0.00 H new ATOM 0 HB THR A 17 2.647 3.931 -4.765 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.115 4.454 -6.537 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.060 4.259 -4.349 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.369 3.025 -3.269 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.344 2.532 -4.673 1.00 0.00 H new ATOM 225 N VAL A 18 1.117 1.344 -6.818 1.00 0.00 N ATOM 226 CA VAL A 18 -0.178 1.209 -7.422 1.00 0.00 C ATOM 227 C VAL A 18 -0.723 -0.159 -7.046 1.00 0.00 C ATOM 228 O VAL A 18 -0.021 -1.178 -7.185 1.00 0.00 O ATOM 229 CB VAL A 18 -0.082 1.341 -8.966 1.00 0.00 C ATOM 230 CG1 VAL A 18 -1.445 1.180 -9.633 1.00 0.00 C ATOM 231 CG2 VAL A 18 0.538 2.679 -9.341 1.00 0.00 C ATOM 0 H VAL A 18 1.883 1.018 -7.407 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.840 1.998 -7.065 1.00 0.00 H new ATOM 0 HB VAL A 18 0.558 0.536 -9.329 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.336 1.279 -10.713 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.851 0.196 -9.398 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.123 1.950 -9.265 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.600 2.760 -10.426 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.080 3.488 -8.952 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.539 2.749 -8.914 1.00 0.00 H new ATOM 241 N CYS A 19 -1.921 -0.190 -6.554 1.00 0.00 N ATOM 242 CA CYS A 19 -2.527 -1.420 -6.129 1.00 0.00 C ATOM 243 C CYS A 19 -3.314 -2.042 -7.263 1.00 0.00 C ATOM 244 O CYS A 19 -3.500 -1.421 -8.323 1.00 0.00 O ATOM 245 CB CYS A 19 -3.449 -1.159 -4.940 1.00 0.00 C ATOM 246 SG CYS A 19 -2.619 -0.427 -3.501 1.00 0.00 S ATOM 0 H CYS A 19 -2.510 0.634 -6.434 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.740 -2.112 -5.830 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.254 -0.496 -5.257 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.911 -2.099 -4.639 1.00 0.00 H new ATOM 251 N ALA A 20 -3.716 -3.281 -7.067 1.00 0.00 N ATOM 252 CA ALA A 20 -4.578 -3.969 -7.999 1.00 0.00 C ATOM 253 C ALA A 20 -5.905 -3.224 -8.093 1.00 0.00 C ATOM 254 O ALA A 20 -6.367 -2.646 -7.085 1.00 0.00 O ATOM 255 CB ALA A 20 -4.808 -5.402 -7.545 1.00 0.00 C ATOM 0 H ALA A 20 -3.452 -3.838 -6.254 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.105 -3.994 -8.981 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.460 -5.909 -8.257 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.853 -5.924 -7.491 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.277 -5.401 -6.561 1.00 0.00 H new ATOM 261 N SER A 21 -6.495 -3.220 -9.276 1.00 0.00 N ATOM 262 CA SER A 21 -7.739 -2.522 -9.533 1.00 0.00 C ATOM 263 C SER A 21 -8.799 -2.923 -8.509 1.00 0.00 C ATOM 264 O SER A 21 -9.046 -4.113 -8.285 1.00 0.00 O ATOM 265 CB SER A 21 -8.222 -2.822 -10.968 1.00 0.00 C ATOM 266 OG SER A 21 -9.415 -2.106 -11.297 1.00 0.00 O ATOM 0 H SER A 21 -6.120 -3.706 -10.091 1.00 0.00 H new ATOM 0 HA SER A 21 -7.569 -1.449 -9.439 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.436 -2.560 -11.676 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.402 -3.892 -11.073 1.00 0.00 H new ATOM 0 HG SER A 21 -9.685 -2.323 -12.214 1.00 0.00 H new ATOM 272 N GLY A 22 -9.347 -1.936 -7.844 1.00 0.00 N ATOM 273 CA GLY A 22 -10.366 -2.182 -6.872 1.00 0.00 C ATOM 274 C GLY A 22 -9.865 -1.974 -5.472 1.00 0.00 C ATOM 275 O GLY A 22 -10.631 -1.632 -4.579 1.00 0.00 O ATOM 0 H GLY A 22 -9.099 -0.954 -7.964 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.212 -1.520 -7.057 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.731 -3.203 -6.979 1.00 0.00 H new ATOM 279 N THR A 23 -8.582 -2.144 -5.271 1.00 0.00 N ATOM 280 CA THR A 23 -8.031 -1.974 -3.956 1.00 0.00 C ATOM 281 C THR A 23 -7.435 -0.582 -3.818 1.00 0.00 C ATOM 282 O THR A 23 -6.847 -0.048 -4.770 1.00 0.00 O ATOM 283 CB THR A 23 -6.993 -3.077 -3.603 1.00 0.00 C ATOM 284 OG1 THR A 23 -5.883 -3.056 -4.503 1.00 0.00 O ATOM 285 CG2 THR A 23 -7.639 -4.442 -3.676 1.00 0.00 C ATOM 0 H THR A 23 -7.909 -2.397 -5.994 1.00 0.00 H new ATOM 0 HA THR A 23 -8.843 -2.080 -3.237 1.00 0.00 H new ATOM 0 HB THR A 23 -6.638 -2.877 -2.592 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.206 -3.155 -5.423 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.903 -5.207 -3.427 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.467 -4.491 -2.969 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.013 -4.614 -4.685 1.00 0.00 H new ATOM 293 N THR A 24 -7.620 0.012 -2.676 1.00 0.00 N ATOM 294 CA THR A 24 -7.151 1.350 -2.420 1.00 0.00 C ATOM 295 C THR A 24 -5.870 1.338 -1.627 1.00 0.00 C ATOM 296 O THR A 24 -5.757 0.600 -0.648 1.00 0.00 O ATOM 297 CB THR A 24 -8.219 2.174 -1.655 1.00 0.00 C ATOM 298 OG1 THR A 24 -8.752 1.432 -0.526 1.00 0.00 O ATOM 299 CG2 THR A 24 -9.341 2.583 -2.569 1.00 0.00 C ATOM 0 H THR A 24 -8.104 -0.418 -1.888 1.00 0.00 H new ATOM 0 HA THR A 24 -6.963 1.816 -3.387 1.00 0.00 H new ATOM 0 HB THR A 24 -7.725 3.070 -1.278 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.050 0.548 -0.827 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.076 3.159 -2.007 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.945 3.193 -3.381 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.816 1.693 -2.982 1.00 0.00 H new ATOM 307 N CYS A 25 -4.903 2.123 -2.040 1.00 0.00 N ATOM 308 CA CYS A 25 -3.692 2.253 -1.279 1.00 0.00 C ATOM 309 C CYS A 25 -3.955 3.230 -0.164 1.00 0.00 C ATOM 310 O CYS A 25 -4.128 4.425 -0.401 1.00 0.00 O ATOM 311 CB CYS A 25 -2.516 2.730 -2.146 1.00 0.00 C ATOM 312 SG CYS A 25 -0.952 2.954 -1.225 1.00 0.00 S ATOM 0 H CYS A 25 -4.935 2.677 -2.896 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.408 1.278 -0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.353 2.009 -2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.786 3.675 -2.618 1.00 0.00 H new ATOM 317 N GLN A 26 -4.058 2.730 1.023 1.00 0.00 N ATOM 318 CA GLN A 26 -4.329 3.553 2.157 1.00 0.00 C ATOM 319 C GLN A 26 -3.095 3.646 3.009 1.00 0.00 C ATOM 320 O GLN A 26 -2.593 2.625 3.503 1.00 0.00 O ATOM 321 CB GLN A 26 -5.502 2.989 2.949 1.00 0.00 C ATOM 322 CG GLN A 26 -6.778 2.876 2.127 1.00 0.00 C ATOM 323 CD GLN A 26 -7.929 2.291 2.899 1.00 0.00 C ATOM 324 OE1 GLN A 26 -8.034 2.456 4.109 1.00 0.00 O ATOM 325 NE2 GLN A 26 -8.798 1.607 2.219 1.00 0.00 N ATOM 0 H GLN A 26 -3.957 1.738 1.235 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.602 4.555 1.826 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.235 2.004 3.331 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.689 3.626 3.813 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.058 3.865 1.764 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.585 2.257 1.251 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.680 1.489 1.213 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.599 1.187 2.691 1.00 0.00 H new ATOM 334 N VAL A 27 -2.575 4.847 3.138 1.00 0.00 N ATOM 335 CA VAL A 27 -1.395 5.092 3.932 1.00 0.00 C ATOM 336 C VAL A 27 -1.791 5.036 5.410 1.00 0.00 C ATOM 337 O VAL A 27 -2.447 5.946 5.936 1.00 0.00 O ATOM 338 CB VAL A 27 -0.732 6.459 3.562 1.00 0.00 C ATOM 339 CG1 VAL A 27 0.554 6.686 4.327 1.00 0.00 C ATOM 340 CG2 VAL A 27 -0.483 6.553 2.056 1.00 0.00 C ATOM 0 H VAL A 27 -2.960 5.681 2.694 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.647 4.326 3.727 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.430 7.245 3.850 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.983 7.646 4.041 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.346 6.686 5.397 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.261 5.889 4.095 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.021 7.512 1.823 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.181 5.746 1.746 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.431 6.468 1.524 1.00 0.00 H new ATOM 350 N LEU A 28 -1.457 3.940 6.038 1.00 0.00 N ATOM 351 CA LEU A 28 -1.845 3.658 7.411 1.00 0.00 C ATOM 352 C LEU A 28 -0.836 4.263 8.359 1.00 0.00 C ATOM 353 O LEU A 28 -1.182 4.955 9.317 1.00 0.00 O ATOM 354 CB LEU A 28 -1.931 2.146 7.606 1.00 0.00 C ATOM 355 CG LEU A 28 -2.901 1.409 6.671 1.00 0.00 C ATOM 356 CD1 LEU A 28 -2.865 -0.078 6.914 1.00 0.00 C ATOM 357 CD2 LEU A 28 -4.306 1.925 6.841 1.00 0.00 C ATOM 0 H LEU A 28 -0.899 3.201 5.611 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.820 4.098 7.621 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.935 1.724 7.473 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.226 1.947 8.636 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.580 1.599 5.647 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.562 -0.574 6.238 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.857 -0.452 6.735 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.151 -0.285 7.945 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.975 1.388 6.168 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.628 1.772 7.871 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.334 2.989 6.607 1.00 0.00 H new ATOM 369 N ASN A 29 0.395 4.017 8.072 1.00 0.00 N ATOM 370 CA ASN A 29 1.508 4.603 8.778 1.00 0.00 C ATOM 371 C ASN A 29 2.216 5.373 7.716 1.00 0.00 C ATOM 372 O ASN A 29 1.957 5.100 6.557 1.00 0.00 O ATOM 373 CB ASN A 29 2.448 3.525 9.371 1.00 0.00 C ATOM 374 CG ASN A 29 1.776 2.615 10.378 1.00 0.00 C ATOM 375 OD1 ASN A 29 0.823 2.996 11.038 1.00 0.00 O ATOM 376 ND2 ASN A 29 2.281 1.416 10.522 1.00 0.00 N ATOM 0 H ASN A 29 0.675 3.387 7.321 1.00 0.00 H new ATOM 0 HA ASN A 29 1.187 5.209 9.625 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.849 2.919 8.558 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.295 4.018 9.849 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.877 0.771 11.201 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.078 1.127 9.955 1.00 0.00 H new ATOM 383 N PRO A 30 3.139 6.302 8.021 1.00 0.00 N ATOM 384 CA PRO A 30 3.755 7.119 6.972 1.00 0.00 C ATOM 385 C PRO A 30 4.505 6.267 5.968 1.00 0.00 C ATOM 386 O PRO A 30 4.604 6.610 4.803 1.00 0.00 O ATOM 387 CB PRO A 30 4.748 8.005 7.707 1.00 0.00 C ATOM 388 CG PRO A 30 4.337 7.963 9.145 1.00 0.00 C ATOM 389 CD PRO A 30 3.671 6.635 9.359 1.00 0.00 C ATOM 0 HA PRO A 30 3.001 7.676 6.416 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.767 7.641 7.580 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.724 9.024 7.322 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.202 8.073 9.799 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.655 8.781 9.378 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.377 5.883 9.710 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.877 6.698 10.103 1.00 0.00 H new ATOM 397 N TYR A 31 5.009 5.139 6.435 1.00 0.00 N ATOM 398 CA TYR A 31 5.793 4.261 5.605 1.00 0.00 C ATOM 399 C TYR A 31 4.989 3.015 5.211 1.00 0.00 C ATOM 400 O TYR A 31 5.252 2.402 4.176 1.00 0.00 O ATOM 401 CB TYR A 31 7.053 3.845 6.371 1.00 0.00 C ATOM 402 CG TYR A 31 7.833 5.017 6.946 1.00 0.00 C ATOM 403 CD1 TYR A 31 7.628 5.431 8.255 1.00 0.00 C ATOM 404 CD2 TYR A 31 8.763 5.707 6.185 1.00 0.00 C ATOM 405 CE1 TYR A 31 8.324 6.494 8.781 1.00 0.00 C ATOM 406 CE2 TYR A 31 9.464 6.773 6.707 1.00 0.00 C ATOM 407 CZ TYR A 31 9.240 7.160 8.007 1.00 0.00 C ATOM 408 OH TYR A 31 9.930 8.228 8.535 1.00 0.00 O ATOM 0 H TYR A 31 4.884 4.813 7.393 1.00 0.00 H new ATOM 0 HA TYR A 31 6.067 4.789 4.692 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.770 3.175 7.183 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.703 3.280 5.704 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.910 4.910 8.871 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.942 5.404 5.164 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.150 6.804 9.801 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.184 7.300 6.099 1.00 0.00 H new ATOM 0 HH TYR A 31 10.541 8.589 7.859 1.00 0.00 H new ATOM 418 N TYR A 32 3.986 2.666 6.006 1.00 0.00 N ATOM 419 CA TYR A 32 3.172 1.496 5.716 1.00 0.00 C ATOM 420 C TYR A 32 1.837 1.892 5.131 1.00 0.00 C ATOM 421 O TYR A 32 0.993 2.474 5.809 1.00 0.00 O ATOM 422 CB TYR A 32 2.964 0.620 6.963 1.00 0.00 C ATOM 423 CG TYR A 32 2.166 -0.659 6.716 1.00 0.00 C ATOM 424 CD1 TYR A 32 0.832 -0.786 7.125 1.00 0.00 C ATOM 425 CD2 TYR A 32 2.753 -1.746 6.086 1.00 0.00 C ATOM 426 CE1 TYR A 32 0.132 -1.960 6.906 1.00 0.00 C ATOM 427 CE2 TYR A 32 2.051 -2.914 5.864 1.00 0.00 C ATOM 428 CZ TYR A 32 0.744 -3.015 6.277 1.00 0.00 C ATOM 429 OH TYR A 32 0.041 -4.186 6.062 1.00 0.00 O ATOM 0 H TYR A 32 3.719 3.173 6.850 1.00 0.00 H new ATOM 0 HA TYR A 32 3.716 0.907 4.978 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.939 0.351 7.369 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.453 1.210 7.724 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.344 0.042 7.617 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.781 -1.677 5.762 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.895 -2.046 7.230 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.528 -3.746 5.367 1.00 0.00 H new ATOM 0 HH TYR A 32 0.617 -4.834 5.605 1.00 0.00 H new ATOM 439 N SER A 33 1.637 1.541 3.920 1.00 0.00 N ATOM 440 CA SER A 33 0.404 1.777 3.254 1.00 0.00 C ATOM 441 C SER A 33 -0.061 0.449 2.741 1.00 0.00 C ATOM 442 O SER A 33 0.753 -0.321 2.252 1.00 0.00 O ATOM 443 CB SER A 33 0.628 2.742 2.111 1.00 0.00 C ATOM 444 OG SER A 33 1.268 3.907 2.566 1.00 0.00 O ATOM 0 H SER A 33 2.337 1.071 3.346 1.00 0.00 H new ATOM 0 HA SER A 33 -0.341 2.215 3.919 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.233 2.266 1.339 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.327 3.000 1.653 1.00 0.00 H new ATOM 0 HG SER A 33 1.313 3.895 3.545 1.00 0.00 H new ATOM 450 N GLN A 34 -1.311 0.159 2.858 1.00 0.00 N ATOM 451 CA GLN A 34 -1.791 -1.137 2.472 1.00 0.00 C ATOM 452 C GLN A 34 -2.881 -0.995 1.428 1.00 0.00 C ATOM 453 O GLN A 34 -3.587 0.012 1.403 1.00 0.00 O ATOM 454 CB GLN A 34 -2.288 -1.886 3.711 1.00 0.00 C ATOM 455 CG GLN A 34 -2.649 -3.340 3.481 1.00 0.00 C ATOM 456 CD GLN A 34 -3.074 -4.034 4.749 1.00 0.00 C ATOM 457 OE1 GLN A 34 -3.649 -3.422 5.641 1.00 0.00 O ATOM 458 NE2 GLN A 34 -2.745 -5.294 4.868 1.00 0.00 N ATOM 0 H GLN A 34 -2.023 0.795 3.216 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.982 -1.716 2.027 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.517 -1.836 4.480 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.163 -1.368 4.103 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.455 -3.400 2.750 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.792 -3.861 3.055 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.267 -5.771 4.103 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.967 -5.800 5.725 1.00 0.00 H new ATOM 467 N CYS A 35 -2.977 -1.964 0.558 1.00 0.00 N ATOM 468 CA CYS A 35 -3.994 -1.978 -0.460 1.00 0.00 C ATOM 469 C CYS A 35 -5.223 -2.674 0.076 1.00 0.00 C ATOM 470 O CYS A 35 -5.228 -3.904 0.243 1.00 0.00 O ATOM 471 CB CYS A 35 -3.497 -2.712 -1.707 1.00 0.00 C ATOM 472 SG CYS A 35 -1.979 -2.028 -2.428 1.00 0.00 S ATOM 0 H CYS A 35 -2.351 -2.769 0.535 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.235 -0.951 -0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.324 -3.758 -1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.283 -2.693 -2.462 1.00 0.00 H new ATOM 477 N LEU A 36 -6.230 -1.914 0.375 1.00 0.00 N ATOM 478 CA LEU A 36 -7.462 -2.442 0.879 1.00 0.00 C ATOM 479 C LEU A 36 -8.503 -2.301 -0.177 1.00 0.00 C ATOM 480 O LEU A 36 -8.971 -3.312 -0.681 1.00 0.00 O ATOM 481 CB LEU A 36 -7.928 -1.769 2.187 1.00 0.00 C ATOM 482 CG LEU A 36 -7.029 -1.926 3.429 1.00 0.00 C ATOM 483 CD1 LEU A 36 -6.568 -3.359 3.626 1.00 0.00 C ATOM 484 CD2 LEU A 36 -5.875 -0.947 3.434 1.00 0.00 C ATOM 485 OXT LEU A 36 -8.787 -1.161 -0.586 1.00 0.00 O ATOM 0 H LEU A 36 -6.221 -0.899 0.275 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.298 -3.491 1.128 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.049 -0.703 1.992 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.914 -2.162 2.434 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.648 -1.676 4.291 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.938 -3.420 4.513 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.436 -4.006 3.753 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.999 -3.681 2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.273 -1.099 4.330 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.258 -1.107 2.550 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.262 0.072 3.426 1.00 0.00 H new