USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 235 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 -4:sc= -3.68! USER MOD Set 1.2: A 34 GLN : amide:sc= -9.17! C(o=-13!,f=-16!) USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.483 K(o=-0.48,f=-9.8!) USER MOD Set 3.1: A 2 GLN :FLIP amide:sc= -2.74! C(o=-3.5!,f=-1.8!) USER MOD Set 3.2: A 13 TYR OH : rot 51:sc= 0.975 USER MOD Single : A 1 THR N :NH3+ -123:sc= 0.834 (180deg=0.016) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.274 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HD1:sc= -4.14! C(o=-5.5!,f=-4.1!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 1.12 K(o=1.1,f=-1.6!) USER MOD Single : A 14 SER OG : rot 79:sc= 1.18 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 49:sc= 0.489 USER MOD Single : A 29 ASN :FLIP amide:sc= -4.11! C(o=-4.9!,f=-4.1!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc=-0.00275 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.476 7.409 1.627 1.00 0.00 N ATOM 2 CA THR A 1 -7.395 5.922 1.572 1.00 0.00 C ATOM 3 C THR A 1 -6.678 5.489 0.297 1.00 0.00 C ATOM 4 O THR A 1 -6.309 6.311 -0.521 1.00 0.00 O ATOM 5 CB THR A 1 -8.793 5.301 1.583 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.685 6.393 1.380 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.142 4.738 2.956 1.00 0.00 C ATOM 0 H1 THR A 1 -7.031 7.749 2.504 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.980 7.814 0.808 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.473 7.703 1.608 1.00 0.00 H new ATOM 0 HA THR A 1 -6.844 5.581 2.448 1.00 0.00 H new ATOM 0 HB THR A 1 -8.851 4.506 0.840 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.608 6.064 1.374 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.142 4.305 2.928 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.420 3.968 3.228 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.114 5.538 3.695 1.00 0.00 H new ATOM 17 N GLN A 2 -6.498 4.196 0.161 1.00 0.00 N ATOM 18 CA GLN A 2 -5.814 3.659 -1.053 1.00 0.00 C ATOM 19 C GLN A 2 -6.773 2.747 -1.823 1.00 0.00 C ATOM 20 O GLN A 2 -7.825 2.402 -1.322 1.00 0.00 O ATOM 21 CB GLN A 2 -4.578 2.861 -0.613 1.00 0.00 C ATOM 22 CG GLN A 2 -3.343 3.345 -1.388 1.00 0.00 C ATOM 23 CD GLN A 2 -3.050 4.809 -1.036 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.152 5.458 -1.726 1.00 0.00 O flip ATOM 25 NE2 GLN A 2 -3.640 5.372 -0.135 1.00 0.00 N flip ATOM 0 H GLN A 2 -6.795 3.493 0.838 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.510 4.481 -1.702 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.417 2.983 0.458 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.738 1.798 -0.792 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.482 2.723 -1.143 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.513 3.246 -2.460 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.343 4.869 0.407 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.433 6.347 0.079 1.00 0.00 H new ATOM 34 N SER A 3 -6.389 2.377 -3.022 1.00 0.00 N ATOM 35 CA SER A 3 -7.279 1.499 -3.847 1.00 0.00 C ATOM 36 C SER A 3 -6.658 0.119 -4.061 1.00 0.00 C ATOM 37 O SER A 3 -5.488 -0.088 -3.809 1.00 0.00 O ATOM 38 CB SER A 3 -7.492 2.155 -5.201 1.00 0.00 C ATOM 39 OG SER A 3 -6.952 3.458 -5.049 1.00 0.00 O ATOM 0 H SER A 3 -5.507 2.642 -3.461 1.00 0.00 H new ATOM 0 HA SER A 3 -8.224 1.373 -3.319 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.985 1.605 -5.994 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.549 2.191 -5.464 1.00 0.00 H new ATOM 0 HG SER A 3 -7.049 3.953 -5.889 1.00 0.00 H new ATOM 45 N HIS A 4 -7.468 -0.800 -4.524 1.00 0.00 N ATOM 46 CA HIS A 4 -6.955 -2.173 -4.775 1.00 0.00 C ATOM 47 C HIS A 4 -5.653 -2.060 -5.578 1.00 0.00 C ATOM 48 O HIS A 4 -5.541 -1.230 -6.457 1.00 0.00 O ATOM 49 CB HIS A 4 -8.017 -2.938 -5.580 1.00 0.00 C ATOM 50 CG HIS A 4 -7.664 -4.432 -5.690 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.697 -5.185 -5.035 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.291 -5.254 -6.397 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.812 -6.482 -5.411 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.834 -6.431 -6.259 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.455 -0.656 -4.737 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.756 -2.702 -3.843 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.990 -2.826 -5.102 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.101 -2.507 -6.578 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.117 -4.995 -7.043 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.226 -7.335 -5.102 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.209 -7.246 -6.745 1.00 0.00 H new ATOM 62 N TYR A 5 -4.694 -2.873 -5.243 1.00 0.00 N ATOM 63 CA TYR A 5 -3.381 -2.807 -5.951 1.00 0.00 C ATOM 64 C TYR A 5 -2.795 -1.401 -5.800 1.00 0.00 C ATOM 65 O TYR A 5 -2.081 -0.933 -6.663 1.00 0.00 O ATOM 66 CB TYR A 5 -3.542 -3.115 -7.450 1.00 0.00 C ATOM 67 CG TYR A 5 -4.075 -4.523 -7.655 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.269 -5.602 -7.407 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.364 -4.732 -8.092 1.00 0.00 C ATOM 70 CE1 TYR A 5 -3.738 -6.886 -7.590 1.00 0.00 C ATOM 71 CE2 TYR A 5 -5.837 -6.012 -8.280 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.029 -7.101 -8.028 1.00 0.00 C ATOM 73 OH TYR A 5 -5.504 -8.385 -8.208 1.00 0.00 O ATOM 0 H TYR A 5 -4.759 -3.581 -4.511 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.718 -3.550 -5.508 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.222 -2.394 -7.903 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.581 -3.008 -7.954 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.257 -5.446 -7.065 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.008 -3.887 -8.288 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.092 -7.728 -7.389 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.848 -6.164 -8.627 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.433 -8.350 -8.519 1.00 0.00 H new ATOM 83 N GLY A 6 -3.111 -0.758 -4.700 1.00 0.00 N ATOM 84 CA GLY A 6 -2.603 0.629 -4.478 1.00 0.00 C ATOM 85 C GLY A 6 -1.379 0.651 -3.553 1.00 0.00 C ATOM 86 O GLY A 6 -1.254 -0.167 -2.664 1.00 0.00 O ATOM 0 H GLY A 6 -3.695 -1.133 -3.952 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.341 1.077 -5.437 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.395 1.241 -4.046 1.00 0.00 H new ATOM 90 N GLN A 7 -0.508 1.600 -3.784 1.00 0.00 N ATOM 91 CA GLN A 7 0.711 1.709 -2.933 1.00 0.00 C ATOM 92 C GLN A 7 0.366 2.308 -1.569 1.00 0.00 C ATOM 93 O GLN A 7 0.185 3.503 -1.449 1.00 0.00 O ATOM 94 CB GLN A 7 1.713 2.639 -3.615 1.00 0.00 C ATOM 95 CG GLN A 7 2.919 2.799 -2.692 1.00 0.00 C ATOM 96 CD GLN A 7 4.151 3.157 -3.508 1.00 0.00 C ATOM 97 OE1 GLN A 7 4.075 3.429 -4.690 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.306 3.163 -2.912 1.00 0.00 N ATOM 0 H GLN A 7 -0.589 2.300 -4.522 1.00 0.00 H new ATOM 0 HA GLN A 7 1.128 0.711 -2.798 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.021 2.227 -4.576 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.257 3.608 -3.816 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.722 3.577 -1.954 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.092 1.874 -2.142 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.369 2.935 -1.920 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.149 3.396 -3.436 1.00 0.00 H new ATOM 107 N CYS A 8 0.280 1.477 -0.564 1.00 0.00 N ATOM 108 CA CYS A 8 -0.037 2.011 0.773 1.00 0.00 C ATOM 109 C CYS A 8 1.249 2.345 1.521 1.00 0.00 C ATOM 110 O CYS A 8 1.224 3.022 2.531 1.00 0.00 O ATOM 111 CB CYS A 8 -0.806 0.961 1.560 1.00 0.00 C ATOM 112 SG CYS A 8 -0.369 -0.776 1.308 1.00 0.00 S ATOM 0 H CYS A 8 0.415 0.467 -0.618 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.636 2.915 0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.688 1.185 2.620 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.864 1.077 1.326 1.00 0.00 H new ATOM 117 N GLY A 9 2.353 1.858 1.021 1.00 0.00 N ATOM 118 CA GLY A 9 3.632 2.145 1.719 1.00 0.00 C ATOM 119 C GLY A 9 4.841 2.048 0.784 1.00 0.00 C ATOM 120 O GLY A 9 4.725 2.218 -0.414 1.00 0.00 O ATOM 0 H GLY A 9 2.422 1.287 0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.590 3.144 2.152 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.757 1.445 2.545 1.00 0.00 H new ATOM 124 N GLY A 10 5.980 1.765 1.367 1.00 0.00 N ATOM 125 CA GLY A 10 7.225 1.671 0.567 1.00 0.00 C ATOM 126 C GLY A 10 8.099 2.902 0.821 1.00 0.00 C ATOM 127 O GLY A 10 7.603 4.008 0.872 1.00 0.00 O ATOM 0 H GLY A 10 6.094 1.596 2.366 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.771 0.765 0.832 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.982 1.598 -0.493 1.00 0.00 H new ATOM 131 N ILE A 11 9.375 2.696 0.975 1.00 0.00 N ATOM 132 CA ILE A 11 10.252 3.867 1.233 1.00 0.00 C ATOM 133 C ILE A 11 9.963 4.969 0.223 1.00 0.00 C ATOM 134 O ILE A 11 9.659 4.701 -0.923 1.00 0.00 O ATOM 135 CB ILE A 11 11.719 3.452 1.137 1.00 0.00 C ATOM 136 CG1 ILE A 11 12.094 2.687 2.423 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.582 4.720 1.005 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.542 2.200 2.339 1.00 0.00 C ATOM 0 H ILE A 11 9.840 1.789 0.935 1.00 0.00 H new ATOM 0 HA ILE A 11 10.051 4.242 2.237 1.00 0.00 H new ATOM 0 HB ILE A 11 11.886 2.812 0.271 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.969 3.335 3.291 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.424 1.838 2.560 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.633 4.439 0.935 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.292 5.266 0.107 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.433 5.354 1.879 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.798 1.661 3.251 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.653 1.536 1.482 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.208 3.056 2.224 1.00 0.00 H new ATOM 150 N GLY A 12 10.066 6.186 0.671 1.00 0.00 N ATOM 151 CA GLY A 12 9.793 7.324 -0.241 1.00 0.00 C ATOM 152 C GLY A 12 8.282 7.572 -0.401 1.00 0.00 C ATOM 153 O GLY A 12 7.873 8.410 -1.182 1.00 0.00 O ATOM 0 H GLY A 12 10.326 6.440 1.624 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.271 8.224 0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.235 7.123 -1.217 1.00 0.00 H new ATOM 157 N TYR A 13 7.486 6.833 0.342 1.00 0.00 N ATOM 158 CA TYR A 13 6.003 7.014 0.245 1.00 0.00 C ATOM 159 C TYR A 13 5.496 7.870 1.412 1.00 0.00 C ATOM 160 O TYR A 13 5.548 7.454 2.555 1.00 0.00 O ATOM 161 CB TYR A 13 5.334 5.636 0.297 1.00 0.00 C ATOM 162 CG TYR A 13 3.814 5.793 0.153 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.253 6.058 -1.079 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.984 5.671 1.252 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.886 6.195 -1.211 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.620 5.807 1.115 1.00 0.00 C ATOM 167 CZ TYR A 13 1.059 6.071 -0.116 1.00 0.00 C ATOM 168 OH TYR A 13 -0.307 6.200 -0.251 1.00 0.00 O ATOM 0 H TYR A 13 7.797 6.121 1.003 1.00 0.00 H new ATOM 0 HA TYR A 13 5.760 7.517 -0.691 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.721 5.003 -0.501 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.571 5.142 1.239 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.888 6.159 -1.947 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.408 5.468 2.224 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.460 6.401 -2.182 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.983 5.706 1.982 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.620 5.620 -0.976 1.00 0.00 H new ATOM 178 N SER A 14 5.010 9.051 1.095 1.00 0.00 N ATOM 179 CA SER A 14 4.497 9.960 2.171 1.00 0.00 C ATOM 180 C SER A 14 2.977 10.106 2.077 1.00 0.00 C ATOM 181 O SER A 14 2.455 11.203 2.148 1.00 0.00 O ATOM 182 CB SER A 14 5.139 11.338 2.005 1.00 0.00 C ATOM 183 OG SER A 14 4.384 11.949 0.969 1.00 0.00 O ATOM 0 H SER A 14 4.947 9.420 0.146 1.00 0.00 H new ATOM 0 HA SER A 14 4.750 9.533 3.142 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.089 11.915 2.928 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.192 11.257 1.736 1.00 0.00 H new ATOM 0 HG SER A 14 3.538 12.283 1.334 1.00 0.00 H new ATOM 189 N GLY A 15 2.305 8.989 1.921 1.00 0.00 N ATOM 190 CA GLY A 15 0.820 9.015 1.831 1.00 0.00 C ATOM 191 C GLY A 15 0.213 8.105 2.907 1.00 0.00 C ATOM 192 O GLY A 15 0.923 7.400 3.595 1.00 0.00 O ATOM 0 H GLY A 15 2.726 8.063 1.853 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.458 10.035 1.959 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.502 8.685 0.842 1.00 0.00 H new ATOM 196 N PRO A 16 -1.094 8.144 3.037 1.00 0.00 N ATOM 197 CA PRO A 16 -1.771 7.304 4.008 1.00 0.00 C ATOM 198 C PRO A 16 -1.531 5.848 3.659 1.00 0.00 C ATOM 199 O PRO A 16 -1.278 5.525 2.516 1.00 0.00 O ATOM 200 CB PRO A 16 -3.260 7.640 3.878 1.00 0.00 C ATOM 201 CG PRO A 16 -3.396 8.653 2.710 1.00 0.00 C ATOM 202 CD PRO A 16 -1.971 9.006 2.237 1.00 0.00 C ATOM 0 HA PRO A 16 -1.413 7.471 5.024 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.842 6.741 3.678 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.641 8.067 4.805 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.976 8.222 1.894 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.924 9.548 3.038 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.848 8.816 1.171 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.748 10.060 2.401 1.00 0.00 H new ATOM 210 N THR A 17 -1.633 5.001 4.636 1.00 0.00 N ATOM 211 CA THR A 17 -1.378 3.550 4.378 1.00 0.00 C ATOM 212 C THR A 17 -2.640 2.727 4.635 1.00 0.00 C ATOM 213 O THR A 17 -2.573 1.532 4.845 1.00 0.00 O ATOM 214 CB THR A 17 -0.240 3.066 5.293 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.786 3.088 6.608 1.00 0.00 O ATOM 216 CG2 THR A 17 0.933 4.059 5.318 1.00 0.00 C ATOM 0 H THR A 17 -1.879 5.240 5.597 1.00 0.00 H new ATOM 0 HA THR A 17 -1.092 3.419 3.334 1.00 0.00 H new ATOM 0 HB THR A 17 0.118 2.095 4.950 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.108 2.786 7.249 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.716 3.681 5.975 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.331 4.177 4.310 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.585 5.024 5.686 1.00 0.00 H new ATOM 224 N VAL A 18 -3.766 3.383 4.615 1.00 0.00 N ATOM 225 CA VAL A 18 -5.044 2.648 4.828 1.00 0.00 C ATOM 226 C VAL A 18 -5.578 2.160 3.479 1.00 0.00 C ATOM 227 O VAL A 18 -5.819 2.948 2.587 1.00 0.00 O ATOM 228 CB VAL A 18 -6.077 3.583 5.466 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.270 2.755 5.948 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.445 4.309 6.661 1.00 0.00 C ATOM 0 H VAL A 18 -3.857 4.387 4.462 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.865 1.798 5.487 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.409 4.318 4.732 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.010 3.413 6.403 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.719 2.236 5.101 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.933 2.025 6.684 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.181 4.974 7.114 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.115 3.577 7.398 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.590 4.893 6.321 1.00 0.00 H new ATOM 240 N CYS A 19 -5.741 0.871 3.350 1.00 0.00 N ATOM 241 CA CYS A 19 -6.244 0.329 2.056 1.00 0.00 C ATOM 242 C CYS A 19 -7.768 0.411 1.990 1.00 0.00 C ATOM 243 O CYS A 19 -8.436 0.461 3.006 1.00 0.00 O ATOM 244 CB CYS A 19 -5.818 -1.116 1.922 1.00 0.00 C ATOM 245 SG CYS A 19 -4.043 -1.477 1.947 1.00 0.00 S ATOM 0 H CYS A 19 -5.551 0.178 4.074 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.826 0.923 1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.286 -1.680 2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.225 -1.500 0.987 1.00 0.00 H new ATOM 250 N ALA A 20 -8.289 0.428 0.791 1.00 0.00 N ATOM 251 CA ALA A 20 -9.767 0.493 0.640 1.00 0.00 C ATOM 252 C ALA A 20 -10.408 -0.715 1.321 1.00 0.00 C ATOM 253 O ALA A 20 -9.796 -1.757 1.439 1.00 0.00 O ATOM 254 CB ALA A 20 -10.119 0.474 -0.850 1.00 0.00 C ATOM 0 H ALA A 20 -7.759 0.400 -0.080 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.139 1.408 1.100 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.201 0.521 -0.969 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.662 1.332 -1.343 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.744 -0.445 -1.301 1.00 0.00 H new ATOM 260 N SER A 21 -11.624 -0.558 1.754 1.00 0.00 N ATOM 261 CA SER A 21 -12.298 -1.700 2.424 1.00 0.00 C ATOM 262 C SER A 21 -12.188 -2.957 1.562 1.00 0.00 C ATOM 263 O SER A 21 -12.223 -2.885 0.350 1.00 0.00 O ATOM 264 CB SER A 21 -13.766 -1.369 2.633 1.00 0.00 C ATOM 265 OG SER A 21 -13.863 -1.049 4.013 1.00 0.00 O ATOM 0 H SER A 21 -12.174 0.297 1.675 1.00 0.00 H new ATOM 0 HA SER A 21 -11.816 -1.880 3.385 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.077 -0.532 2.008 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.404 -2.214 2.375 1.00 0.00 H new ATOM 0 HG SER A 21 -14.790 -0.819 4.231 1.00 0.00 H new ATOM 271 N GLY A 22 -12.060 -4.080 2.208 1.00 0.00 N ATOM 272 CA GLY A 22 -11.956 -5.350 1.450 1.00 0.00 C ATOM 273 C GLY A 22 -10.493 -5.723 1.126 1.00 0.00 C ATOM 274 O GLY A 22 -10.225 -6.830 0.704 1.00 0.00 O ATOM 0 H GLY A 22 -12.023 -4.171 3.223 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.414 -6.153 2.027 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.520 -5.263 0.522 1.00 0.00 H new ATOM 278 N THR A 23 -9.585 -4.796 1.326 1.00 0.00 N ATOM 279 CA THR A 23 -8.142 -5.092 1.024 1.00 0.00 C ATOM 280 C THR A 23 -7.240 -4.785 2.218 1.00 0.00 C ATOM 281 O THR A 23 -7.624 -4.094 3.141 1.00 0.00 O ATOM 282 CB THR A 23 -7.704 -4.240 -0.165 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.487 -3.053 -0.085 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.102 -4.903 -1.470 1.00 0.00 C ATOM 0 H THR A 23 -9.774 -3.858 1.680 1.00 0.00 H new ATOM 0 HA THR A 23 -8.051 -6.154 0.798 1.00 0.00 H new ATOM 0 HB THR A 23 -6.626 -4.081 -0.140 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.453 -2.700 0.828 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.782 -4.282 -2.306 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.626 -5.881 -1.541 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.185 -5.024 -1.501 1.00 0.00 H new ATOM 292 N THR A 24 -6.048 -5.318 2.159 1.00 0.00 N ATOM 293 CA THR A 24 -5.067 -5.096 3.267 1.00 0.00 C ATOM 294 C THR A 24 -3.724 -4.668 2.700 1.00 0.00 C ATOM 295 O THR A 24 -3.428 -4.926 1.557 1.00 0.00 O ATOM 296 CB THR A 24 -4.865 -6.405 4.038 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.260 -7.426 3.132 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.811 -6.529 5.229 1.00 0.00 C ATOM 0 H THR A 24 -5.709 -5.898 1.392 1.00 0.00 H new ATOM 0 HA THR A 24 -5.455 -4.319 3.925 1.00 0.00 H new ATOM 0 HB THR A 24 -3.837 -6.459 4.397 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.155 -8.301 3.560 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.628 -7.473 5.742 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.639 -5.702 5.918 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.843 -6.500 4.879 1.00 0.00 H new ATOM 306 N CYS A 25 -2.926 -4.043 3.521 1.00 0.00 N ATOM 307 CA CYS A 25 -1.593 -3.583 3.029 1.00 0.00 C ATOM 308 C CYS A 25 -0.537 -4.668 3.231 1.00 0.00 C ATOM 309 O CYS A 25 -0.424 -5.239 4.297 1.00 0.00 O ATOM 310 CB CYS A 25 -1.176 -2.327 3.793 1.00 0.00 C ATOM 311 SG CYS A 25 0.235 -1.394 3.138 1.00 0.00 S ATOM 0 H CYS A 25 -3.133 -3.832 4.497 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.672 -3.365 1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.034 -1.657 3.837 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.945 -2.616 4.818 1.00 0.00 H new ATOM 316 N GLN A 26 0.218 -4.923 2.192 1.00 0.00 N ATOM 317 CA GLN A 26 1.287 -5.960 2.282 1.00 0.00 C ATOM 318 C GLN A 26 2.605 -5.408 1.733 1.00 0.00 C ATOM 319 O GLN A 26 2.695 -5.027 0.574 1.00 0.00 O ATOM 320 CB GLN A 26 0.867 -7.186 1.453 1.00 0.00 C ATOM 321 CG GLN A 26 -0.375 -7.841 2.080 1.00 0.00 C ATOM 322 CD GLN A 26 -1.621 -7.445 1.289 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.665 -6.415 0.652 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.659 -8.235 1.305 1.00 0.00 N ATOM 0 H GLN A 26 0.139 -4.458 1.288 1.00 0.00 H new ATOM 0 HA GLN A 26 1.427 -6.242 3.326 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.652 -6.886 0.427 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.685 -7.905 1.410 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.264 -8.925 2.083 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.478 -7.528 3.119 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.630 -9.104 1.839 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.499 -7.984 0.784 1.00 0.00 H new ATOM 333 N VAL A 27 3.601 -5.363 2.581 1.00 0.00 N ATOM 334 CA VAL A 27 4.920 -4.848 2.131 1.00 0.00 C ATOM 335 C VAL A 27 5.377 -5.617 0.898 1.00 0.00 C ATOM 336 O VAL A 27 5.596 -6.811 0.959 1.00 0.00 O ATOM 337 CB VAL A 27 5.949 -5.048 3.253 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.325 -4.589 2.758 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.547 -4.212 4.468 1.00 0.00 C ATOM 0 H VAL A 27 3.555 -5.659 3.556 1.00 0.00 H new ATOM 0 HA VAL A 27 4.831 -3.789 1.889 1.00 0.00 H new ATOM 0 HB VAL A 27 5.987 -6.101 3.532 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.061 -4.728 3.550 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.613 -5.177 1.887 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.280 -3.535 2.485 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.277 -4.354 5.265 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.513 -3.159 4.190 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.564 -4.527 4.817 1.00 0.00 H new ATOM 349 N LEU A 28 5.520 -4.928 -0.197 1.00 0.00 N ATOM 350 CA LEU A 28 5.960 -5.627 -1.423 1.00 0.00 C ATOM 351 C LEU A 28 7.490 -5.728 -1.317 1.00 0.00 C ATOM 352 O LEU A 28 8.059 -6.804 -1.338 1.00 0.00 O ATOM 353 CB LEU A 28 5.556 -4.777 -2.660 1.00 0.00 C ATOM 354 CG LEU A 28 5.288 -5.659 -3.919 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.174 -6.871 -3.968 1.00 0.00 C ATOM 356 CD2 LEU A 28 3.839 -6.091 -3.918 1.00 0.00 C ATOM 0 H LEU A 28 5.353 -3.926 -0.292 1.00 0.00 H new ATOM 0 HA LEU A 28 5.507 -6.613 -1.529 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.662 -4.200 -2.426 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.348 -4.062 -2.882 1.00 0.00 H new ATOM 0 HG LEU A 28 5.512 -5.059 -4.801 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.948 -7.451 -4.863 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.218 -6.558 -3.993 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.000 -7.485 -3.084 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.643 -6.708 -4.795 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.631 -6.666 -3.016 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.197 -5.211 -3.943 1.00 0.00 H new ATOM 368 N ASN A 29 8.107 -4.580 -1.197 1.00 0.00 N ATOM 369 CA ASN A 29 9.590 -4.522 -1.024 1.00 0.00 C ATOM 370 C ASN A 29 9.923 -3.230 -0.236 1.00 0.00 C ATOM 371 O ASN A 29 9.034 -2.459 0.060 1.00 0.00 O ATOM 372 CB ASN A 29 10.288 -4.528 -2.393 1.00 0.00 C ATOM 373 CG ASN A 29 9.344 -5.069 -3.466 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.459 -4.276 -3.993 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 9.416 -6.222 -3.844 1.00 0.00 N flip ATOM 0 H ASN A 29 7.642 -3.672 -1.212 1.00 0.00 H new ATOM 0 HA ASN A 29 9.946 -5.394 -0.475 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.604 -3.518 -2.652 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.188 -5.141 -2.348 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.108 -6.850 -3.435 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.785 -6.561 -4.570 1.00 0.00 H new ATOM 382 N PRO A 30 11.188 -3.004 0.092 1.00 0.00 N ATOM 383 CA PRO A 30 11.571 -1.810 0.867 1.00 0.00 C ATOM 384 C PRO A 30 11.381 -0.517 0.064 1.00 0.00 C ATOM 385 O PRO A 30 12.028 0.476 0.332 1.00 0.00 O ATOM 386 CB PRO A 30 13.066 -2.005 1.177 1.00 0.00 C ATOM 387 CG PRO A 30 13.475 -3.396 0.611 1.00 0.00 C ATOM 388 CD PRO A 30 12.305 -3.893 -0.255 1.00 0.00 C ATOM 0 HA PRO A 30 10.953 -1.711 1.759 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.660 -1.214 0.720 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.246 -1.959 2.251 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.387 -3.318 0.019 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.680 -4.096 1.421 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.544 -3.834 -1.317 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.066 -4.934 -0.039 1.00 0.00 H new ATOM 396 N TYR A 31 10.505 -0.554 -0.900 1.00 0.00 N ATOM 397 CA TYR A 31 10.266 0.659 -1.717 1.00 0.00 C ATOM 398 C TYR A 31 8.866 0.617 -2.317 1.00 0.00 C ATOM 399 O TYR A 31 8.557 1.371 -3.218 1.00 0.00 O ATOM 400 CB TYR A 31 11.273 0.670 -2.860 1.00 0.00 C ATOM 401 CG TYR A 31 12.679 0.928 -2.317 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.478 -0.123 -1.917 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.168 2.214 -2.219 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.746 0.106 -1.429 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.438 2.445 -1.731 1.00 0.00 C ATOM 406 CZ TYR A 31 15.236 1.393 -1.331 1.00 0.00 C ATOM 407 OH TYR A 31 16.507 1.623 -0.846 1.00 0.00 O ATOM 0 H TYR A 31 9.948 -1.370 -1.154 1.00 0.00 H new ATOM 0 HA TYR A 31 10.368 1.545 -1.091 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.247 -0.284 -3.387 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.006 1.441 -3.583 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.106 -1.135 -1.987 1.00 0.00 H new ATOM 0 HD2 TYR A 31 12.552 3.046 -2.526 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.361 -0.727 -1.121 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.810 3.457 -1.662 1.00 0.00 H new ATOM 0 HH TYR A 31 16.688 2.586 -0.847 1.00 0.00 H new ATOM 417 N TYR A 32 8.039 -0.255 -1.797 1.00 0.00 N ATOM 418 CA TYR A 32 6.675 -0.380 -2.372 1.00 0.00 C ATOM 419 C TYR A 32 5.817 -1.338 -1.547 1.00 0.00 C ATOM 420 O TYR A 32 6.209 -2.455 -1.303 1.00 0.00 O ATOM 421 CB TYR A 32 6.854 -0.955 -3.786 1.00 0.00 C ATOM 422 CG TYR A 32 5.517 -1.275 -4.466 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.487 -0.355 -4.512 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.332 -2.509 -5.052 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.300 -0.673 -5.144 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.151 -2.821 -5.679 1.00 0.00 C ATOM 427 CZ TYR A 32 3.127 -1.907 -5.732 1.00 0.00 C ATOM 428 OH TYR A 32 1.960 -2.207 -6.393 1.00 0.00 O ATOM 0 H TYR A 32 8.248 -0.873 -1.013 1.00 0.00 H new ATOM 0 HA TYR A 32 6.175 0.589 -2.379 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.407 -0.241 -4.397 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.456 -1.862 -3.732 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.610 0.615 -4.053 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.126 -3.240 -5.017 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.501 0.052 -5.177 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.026 -3.792 -6.134 1.00 0.00 H new ATOM 0 HH TYR A 32 1.330 -1.463 -6.298 1.00 0.00 H new ATOM 438 N SER A 33 4.683 -0.863 -1.098 1.00 0.00 N ATOM 439 CA SER A 33 3.755 -1.757 -0.341 1.00 0.00 C ATOM 440 C SER A 33 2.409 -1.719 -1.022 1.00 0.00 C ATOM 441 O SER A 33 1.750 -0.693 -1.046 1.00 0.00 O ATOM 442 CB SER A 33 3.613 -1.309 1.093 1.00 0.00 C ATOM 443 OG SER A 33 4.946 -1.260 1.579 1.00 0.00 O ATOM 0 H SER A 33 4.361 0.097 -1.221 1.00 0.00 H new ATOM 0 HA SER A 33 4.157 -2.770 -0.333 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.129 -0.334 1.159 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.005 -2.006 1.669 1.00 0.00 H new ATOM 0 HG SER A 33 4.942 -0.972 2.516 1.00 0.00 H new ATOM 449 N GLN A 34 2.027 -2.848 -1.539 1.00 0.00 N ATOM 450 CA GLN A 34 0.753 -2.919 -2.312 1.00 0.00 C ATOM 451 C GLN A 34 -0.445 -3.359 -1.447 1.00 0.00 C ATOM 452 O GLN A 34 -0.293 -4.073 -0.475 1.00 0.00 O ATOM 453 CB GLN A 34 1.005 -3.931 -3.443 1.00 0.00 C ATOM 454 CG GLN A 34 -0.217 -4.073 -4.358 1.00 0.00 C ATOM 455 CD GLN A 34 -0.271 -2.900 -5.320 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.196 -1.750 -4.930 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.408 -3.148 -6.594 1.00 0.00 N ATOM 0 H GLN A 34 2.539 -3.727 -1.462 1.00 0.00 H new ATOM 0 HA GLN A 34 0.488 -1.932 -2.691 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.865 -3.613 -4.031 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.254 -4.902 -3.014 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.162 -5.009 -4.913 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.129 -4.110 -3.761 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.471 -4.112 -6.922 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.452 -2.378 -7.262 1.00 0.00 H new ATOM 466 N CYS A 35 -1.625 -2.904 -1.845 1.00 0.00 N ATOM 467 CA CYS A 35 -2.867 -3.277 -1.102 1.00 0.00 C ATOM 468 C CYS A 35 -3.620 -4.394 -1.839 1.00 0.00 C ATOM 469 O CYS A 35 -4.234 -4.149 -2.860 1.00 0.00 O ATOM 470 CB CYS A 35 -3.783 -2.054 -1.017 1.00 0.00 C ATOM 471 SG CYS A 35 -3.362 -0.770 0.180 1.00 0.00 S ATOM 0 H CYS A 35 -1.770 -2.294 -2.650 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.588 -3.624 -0.107 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.819 -1.593 -2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.790 -2.405 -0.792 1.00 0.00 H new ATOM 476 N LEU A 36 -3.576 -5.591 -1.296 1.00 0.00 N ATOM 477 CA LEU A 36 -4.279 -6.739 -1.959 1.00 0.00 C ATOM 478 C LEU A 36 -5.409 -7.246 -1.063 1.00 0.00 C ATOM 479 O LEU A 36 -5.288 -7.039 0.131 1.00 0.00 O ATOM 480 CB LEU A 36 -3.296 -7.893 -2.186 1.00 0.00 C ATOM 481 CG LEU A 36 -2.169 -7.531 -3.201 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.658 -6.625 -4.347 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.016 -6.838 -2.471 1.00 0.00 C ATOM 484 OXT LEU A 36 -6.327 -7.820 -1.625 1.00 0.00 O ATOM 0 H LEU A 36 -3.088 -5.821 -0.430 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.680 -6.393 -2.912 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.846 -8.174 -1.234 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.842 -8.764 -2.550 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.836 -8.469 -3.646 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.828 -6.409 -5.019 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.450 -7.132 -4.899 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.043 -5.692 -3.935 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.232 -6.587 -3.185 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.381 -5.926 -1.998 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.614 -7.506 -1.710 1.00 0.00 H new TER 496 LEU A 36