USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 226 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= -0.504 K(o=-0.5,f=-1.5) USER MOD Set 2.1: A 4 HIS :FLIP no HD1:sc= -8.38! C(o=-11!,f=-8.4!) USER MOD Set 2.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 2 GLN : amide:sc= -3.85! C(o=-2.7!,f=-12!) USER MOD Set 3.2: A 13 TYR OH : rot -178:sc= 1.16 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0311 K(o=-0.031,f=-1.1) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00555 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 59:sc= 0.463 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.154 K(o=-0.15,f=-2.4!) USER MOD Single : A 29 ASN :FLIP amide:sc= -3.6! C(o=-5.7!,f=-3.6!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0467 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -6.563 4.691 -0.688 1.00 0.00 N ATOM 18 CA GLN A 2 -6.261 4.273 -2.092 1.00 0.00 C ATOM 19 C GLN A 2 -7.212 3.154 -2.527 1.00 0.00 C ATOM 20 O GLN A 2 -8.210 2.900 -1.879 1.00 0.00 O ATOM 21 CB GLN A 2 -4.805 3.778 -2.182 1.00 0.00 C ATOM 22 CG GLN A 2 -4.563 2.672 -1.146 1.00 0.00 C ATOM 23 CD GLN A 2 -3.112 2.701 -0.681 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.463 1.680 -0.596 1.00 0.00 O ATOM 25 NE2 GLN A 2 -2.568 3.845 -0.357 1.00 0.00 N ATOM 0 HA GLN A 2 -6.397 5.129 -2.753 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.602 3.400 -3.184 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.119 4.607 -2.009 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.229 2.808 -0.294 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.795 1.699 -1.580 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.111 4.706 -0.427 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.601 3.877 -0.034 1.00 0.00 H new ATOM 34 N SER A 3 -6.879 2.510 -3.616 1.00 0.00 N ATOM 35 CA SER A 3 -7.750 1.406 -4.132 1.00 0.00 C ATOM 36 C SER A 3 -7.012 0.062 -4.091 1.00 0.00 C ATOM 37 O SER A 3 -5.936 -0.041 -3.532 1.00 0.00 O ATOM 38 CB SER A 3 -8.127 1.719 -5.568 1.00 0.00 C ATOM 39 OG SER A 3 -7.542 2.990 -5.814 1.00 0.00 O ATOM 0 H SER A 3 -6.044 2.699 -4.171 1.00 0.00 H new ATOM 0 HA SER A 3 -8.638 1.333 -3.504 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.742 0.964 -6.254 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.209 1.747 -5.699 1.00 0.00 H new ATOM 0 HG SER A 3 -7.739 3.269 -6.733 1.00 0.00 H new ATOM 45 N HIS A 4 -7.609 -0.945 -4.680 1.00 0.00 N ATOM 46 CA HIS A 4 -6.943 -2.279 -4.687 1.00 0.00 C ATOM 47 C HIS A 4 -5.585 -2.127 -5.381 1.00 0.00 C ATOM 48 O HIS A 4 -5.352 -1.139 -6.047 1.00 0.00 O ATOM 49 CB HIS A 4 -7.831 -3.276 -5.452 1.00 0.00 C ATOM 50 CG HIS A 4 -7.289 -4.716 -5.317 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.432 -5.279 -4.376 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -7.611 -5.667 -6.069 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.290 -6.601 -4.637 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.059 -6.754 -5.709 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.514 -0.901 -5.148 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.795 -2.650 -3.673 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.850 -3.230 -5.068 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.874 -2.997 -6.505 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.274 -5.574 -6.916 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.704 -7.339 -4.110 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.192 -7.644 -6.190 1.00 0.00 H new ATOM 62 N TYR A 5 -4.720 -3.089 -5.230 1.00 0.00 N ATOM 63 CA TYR A 5 -3.381 -2.944 -5.863 1.00 0.00 C ATOM 64 C TYR A 5 -2.832 -1.549 -5.530 1.00 0.00 C ATOM 65 O TYR A 5 -1.999 -1.013 -6.233 1.00 0.00 O ATOM 66 CB TYR A 5 -3.511 -3.095 -7.386 1.00 0.00 C ATOM 67 CG TYR A 5 -4.355 -4.320 -7.714 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.858 -5.575 -7.472 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.618 -4.190 -8.254 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.610 -6.697 -7.765 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.372 -5.309 -8.550 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.873 -6.571 -8.305 1.00 0.00 C ATOM 73 OH TYR A 5 -6.624 -7.693 -8.599 1.00 0.00 O ATOM 0 H TYR A 5 -4.876 -3.951 -4.708 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.705 -3.712 -5.486 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.969 -2.202 -7.811 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.523 -3.192 -7.837 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.871 -5.688 -7.049 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.020 -3.206 -8.447 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.206 -7.679 -7.570 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.358 -5.195 -8.976 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.488 -7.420 -8.972 1.00 0.00 H new ATOM 83 N GLY A 6 -3.331 -0.998 -4.448 1.00 0.00 N ATOM 84 CA GLY A 6 -2.901 0.358 -4.025 1.00 0.00 C ATOM 85 C GLY A 6 -1.628 0.318 -3.165 1.00 0.00 C ATOM 86 O GLY A 6 -1.316 -0.687 -2.558 1.00 0.00 O ATOM 0 H GLY A 6 -4.022 -1.439 -3.841 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.723 0.973 -4.907 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.704 0.833 -3.462 1.00 0.00 H new ATOM 90 N GLN A 7 -0.931 1.425 -3.130 1.00 0.00 N ATOM 91 CA GLN A 7 0.332 1.487 -2.343 1.00 0.00 C ATOM 92 C GLN A 7 0.079 2.021 -0.939 1.00 0.00 C ATOM 93 O GLN A 7 -0.137 3.202 -0.764 1.00 0.00 O ATOM 94 CB GLN A 7 1.289 2.436 -3.039 1.00 0.00 C ATOM 95 CG GLN A 7 2.564 2.525 -2.202 1.00 0.00 C ATOM 96 CD GLN A 7 3.692 3.113 -3.033 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.477 3.685 -4.082 1.00 0.00 O ATOM 98 NE2 GLN A 7 4.910 2.997 -2.595 1.00 0.00 N ATOM 0 H GLN A 7 -1.184 2.287 -3.613 1.00 0.00 H new ATOM 0 HA GLN A 7 0.745 0.481 -2.272 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.517 2.078 -4.043 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.836 3.421 -3.148 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.389 3.144 -1.322 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.844 1.534 -1.844 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.091 2.517 -1.714 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.685 3.386 -3.132 1.00 0.00 H new ATOM 107 N CYS A 8 0.118 1.155 0.043 1.00 0.00 N ATOM 108 CA CYS A 8 -0.121 1.630 1.415 1.00 0.00 C ATOM 109 C CYS A 8 1.193 2.004 2.095 1.00 0.00 C ATOM 110 O CYS A 8 1.199 2.715 3.079 1.00 0.00 O ATOM 111 CB CYS A 8 -0.778 0.521 2.214 1.00 0.00 C ATOM 112 SG CYS A 8 -0.285 -1.184 1.861 1.00 0.00 S ATOM 0 H CYS A 8 0.303 0.157 -0.055 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.763 2.510 1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.588 0.712 3.270 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.855 0.595 2.066 1.00 0.00 H new ATOM 117 N GLY A 9 2.289 1.514 1.574 1.00 0.00 N ATOM 118 CA GLY A 9 3.583 1.848 2.221 1.00 0.00 C ATOM 119 C GLY A 9 4.761 1.775 1.239 1.00 0.00 C ATOM 120 O GLY A 9 4.580 1.794 0.036 1.00 0.00 O ATOM 0 H GLY A 9 2.341 0.914 0.751 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.527 2.851 2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.760 1.162 3.049 1.00 0.00 H new ATOM 124 N GLY A 10 5.944 1.684 1.793 1.00 0.00 N ATOM 125 CA GLY A 10 7.160 1.622 0.949 1.00 0.00 C ATOM 126 C GLY A 10 7.960 2.920 1.095 1.00 0.00 C ATOM 127 O GLY A 10 7.425 3.991 0.934 1.00 0.00 O ATOM 0 H GLY A 10 6.113 1.650 2.798 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.774 0.771 1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.882 1.471 -0.094 1.00 0.00 H new ATOM 131 N ILE A 11 9.220 2.802 1.405 1.00 0.00 N ATOM 132 CA ILE A 11 10.037 4.038 1.572 1.00 0.00 C ATOM 133 C ILE A 11 9.749 5.013 0.433 1.00 0.00 C ATOM 134 O ILE A 11 9.355 4.614 -0.647 1.00 0.00 O ATOM 135 CB ILE A 11 11.516 3.672 1.594 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.795 2.897 2.887 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.357 4.953 1.575 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.139 2.177 2.778 1.00 0.00 C ATOM 0 H ILE A 11 9.714 1.921 1.548 1.00 0.00 H new ATOM 0 HA ILE A 11 9.776 4.519 2.515 1.00 0.00 H new ATOM 0 HB ILE A 11 11.771 3.065 0.725 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.806 3.580 3.736 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.999 2.175 3.068 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.416 4.694 1.591 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.136 5.520 0.671 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.119 5.558 2.450 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.333 1.628 3.699 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.112 1.481 1.939 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.931 2.908 2.618 1.00 0.00 H new ATOM 150 N GLY A 12 9.951 6.265 0.698 1.00 0.00 N ATOM 151 CA GLY A 12 9.658 7.281 -0.337 1.00 0.00 C ATOM 152 C GLY A 12 8.146 7.564 -0.385 1.00 0.00 C ATOM 153 O GLY A 12 7.704 8.518 -0.994 1.00 0.00 O ATOM 0 H GLY A 12 10.305 6.628 1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.202 8.200 -0.120 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.002 6.930 -1.310 1.00 0.00 H new ATOM 157 N TYR A 13 7.389 6.711 0.265 1.00 0.00 N ATOM 158 CA TYR A 13 5.908 6.893 0.282 1.00 0.00 C ATOM 159 C TYR A 13 5.483 7.769 1.459 1.00 0.00 C ATOM 160 O TYR A 13 5.562 7.354 2.599 1.00 0.00 O ATOM 161 CB TYR A 13 5.252 5.518 0.435 1.00 0.00 C ATOM 162 CG TYR A 13 3.735 5.644 0.273 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.184 5.978 -0.947 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.896 5.421 1.346 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.816 6.087 -1.092 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.533 5.528 1.201 1.00 0.00 C ATOM 167 CZ TYR A 13 0.979 5.860 -0.019 1.00 0.00 C ATOM 168 OH TYR A 13 -0.389 5.961 -0.163 1.00 0.00 O ATOM 0 H TYR A 13 7.734 5.902 0.781 1.00 0.00 H new ATOM 0 HA TYR A 13 5.599 7.375 -0.646 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.650 4.830 -0.311 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.489 5.099 1.413 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.828 6.156 -1.795 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.314 5.160 2.307 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.398 6.352 -2.052 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.889 5.351 2.050 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.822 5.799 0.701 1.00 0.00 H new ATOM 178 N SER A 14 5.042 8.962 1.156 1.00 0.00 N ATOM 179 CA SER A 14 4.587 9.885 2.238 1.00 0.00 C ATOM 180 C SER A 14 3.068 10.050 2.165 1.00 0.00 C ATOM 181 O SER A 14 2.532 11.086 2.509 1.00 0.00 O ATOM 182 CB SER A 14 5.258 11.247 2.053 1.00 0.00 C ATOM 183 OG SER A 14 4.931 11.619 0.724 1.00 0.00 O ATOM 0 H SER A 14 4.977 9.336 0.209 1.00 0.00 H new ATOM 0 HA SER A 14 4.858 9.472 3.209 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.886 11.975 2.773 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.337 11.182 2.194 1.00 0.00 H new ATOM 0 HG SER A 14 5.326 12.493 0.522 1.00 0.00 H new ATOM 189 N GLY A 15 2.412 9.009 1.709 1.00 0.00 N ATOM 190 CA GLY A 15 0.935 9.048 1.590 1.00 0.00 C ATOM 191 C GLY A 15 0.279 8.232 2.719 1.00 0.00 C ATOM 192 O GLY A 15 0.956 7.683 3.565 1.00 0.00 O ATOM 0 H GLY A 15 2.846 8.134 1.415 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.588 10.081 1.632 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.632 8.649 0.622 1.00 0.00 H new ATOM 196 N PRO A 16 -1.036 8.178 2.705 1.00 0.00 N ATOM 197 CA PRO A 16 -1.778 7.428 3.711 1.00 0.00 C ATOM 198 C PRO A 16 -1.575 5.933 3.493 1.00 0.00 C ATOM 199 O PRO A 16 -1.404 5.489 2.376 1.00 0.00 O ATOM 200 CB PRO A 16 -3.245 7.797 3.485 1.00 0.00 C ATOM 201 CG PRO A 16 -3.314 8.525 2.119 1.00 0.00 C ATOM 202 CD PRO A 16 -1.867 8.848 1.698 1.00 0.00 C ATOM 0 HA PRO A 16 -1.451 7.660 4.724 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.872 6.906 3.481 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.610 8.440 4.286 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.800 7.897 1.373 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.904 9.438 2.200 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.653 8.478 0.696 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.687 9.923 1.686 1.00 0.00 H new ATOM 210 N THR A 17 -1.631 5.189 4.554 1.00 0.00 N ATOM 211 CA THR A 17 -1.397 3.712 4.434 1.00 0.00 C ATOM 212 C THR A 17 -2.691 2.915 4.589 1.00 0.00 C ATOM 213 O THR A 17 -2.657 1.710 4.729 1.00 0.00 O ATOM 214 CB THR A 17 -0.412 3.281 5.523 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.112 3.482 6.746 1.00 0.00 O ATOM 216 CG2 THR A 17 0.795 4.213 5.589 1.00 0.00 C ATOM 0 H THR A 17 -1.826 5.526 5.497 1.00 0.00 H new ATOM 0 HA THR A 17 -0.997 3.510 3.440 1.00 0.00 H new ATOM 0 HB THR A 17 -0.072 2.262 5.335 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.539 3.223 7.497 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.473 3.876 6.373 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.315 4.203 4.631 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.460 5.227 5.810 1.00 0.00 H new ATOM 224 N VAL A 18 -3.803 3.585 4.563 1.00 0.00 N ATOM 225 CA VAL A 18 -5.083 2.840 4.704 1.00 0.00 C ATOM 226 C VAL A 18 -5.558 2.340 3.339 1.00 0.00 C ATOM 227 O VAL A 18 -5.856 3.121 2.458 1.00 0.00 O ATOM 228 CB VAL A 18 -6.145 3.758 5.307 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.464 2.987 5.421 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.692 4.195 6.705 1.00 0.00 C ATOM 0 H VAL A 18 -3.885 4.596 4.453 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.922 1.984 5.359 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.284 4.634 4.674 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.228 3.635 5.851 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.781 2.660 4.431 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.323 2.117 6.063 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.445 4.851 7.143 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.564 3.316 7.337 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.745 4.729 6.630 1.00 0.00 H new ATOM 240 N CYS A 19 -5.616 1.045 3.195 1.00 0.00 N ATOM 241 CA CYS A 19 -6.073 0.475 1.894 1.00 0.00 C ATOM 242 C CYS A 19 -7.593 0.442 1.843 1.00 0.00 C ATOM 243 O CYS A 19 -8.235 0.127 2.825 1.00 0.00 O ATOM 244 CB CYS A 19 -5.544 -0.936 1.742 1.00 0.00 C ATOM 245 SG CYS A 19 -3.797 -1.230 2.108 1.00 0.00 S ATOM 0 H CYS A 19 -5.370 0.362 3.912 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.696 1.101 1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.135 -1.586 2.388 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.729 -1.253 0.716 1.00 0.00 H new ATOM 250 N ALA A 20 -8.141 0.778 0.702 1.00 0.00 N ATOM 251 CA ALA A 20 -9.630 0.758 0.573 1.00 0.00 C ATOM 252 C ALA A 20 -10.215 -0.467 1.278 1.00 0.00 C ATOM 253 O ALA A 20 -9.599 -1.514 1.333 1.00 0.00 O ATOM 254 CB ALA A 20 -10.007 0.706 -0.905 1.00 0.00 C ATOM 0 H ALA A 20 -7.631 1.061 -0.134 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.032 1.659 1.035 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.092 0.691 -1.003 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.608 1.584 -1.413 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.590 -0.195 -1.355 1.00 0.00 H new ATOM 260 N SER A 21 -11.391 -0.306 1.803 1.00 0.00 N ATOM 261 CA SER A 21 -12.043 -1.432 2.521 1.00 0.00 C ATOM 262 C SER A 21 -12.048 -2.705 1.671 1.00 0.00 C ATOM 263 O SER A 21 -12.017 -2.650 0.457 1.00 0.00 O ATOM 264 CB SER A 21 -13.482 -1.035 2.822 1.00 0.00 C ATOM 265 OG SER A 21 -14.244 -1.732 1.848 1.00 0.00 O ATOM 0 H SER A 21 -11.932 0.558 1.767 1.00 0.00 H new ATOM 0 HA SER A 21 -11.488 -1.635 3.437 1.00 0.00 H new ATOM 0 HB2 SER A 21 -13.771 -1.320 3.833 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.623 0.043 2.742 1.00 0.00 H new ATOM 0 HG SER A 21 -15.195 -1.532 1.972 1.00 0.00 H new ATOM 271 N GLY A 22 -12.084 -3.828 2.336 1.00 0.00 N ATOM 272 CA GLY A 22 -12.110 -5.118 1.604 1.00 0.00 C ATOM 273 C GLY A 22 -10.691 -5.635 1.328 1.00 0.00 C ATOM 274 O GLY A 22 -10.495 -6.812 1.089 1.00 0.00 O ATOM 0 H GLY A 22 -12.096 -3.904 3.353 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.661 -5.857 2.186 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.643 -4.992 0.661 1.00 0.00 H new ATOM 278 N THR A 23 -9.739 -4.741 1.370 1.00 0.00 N ATOM 279 CA THR A 23 -8.323 -5.145 1.106 1.00 0.00 C ATOM 280 C THR A 23 -7.443 -4.887 2.328 1.00 0.00 C ATOM 281 O THR A 23 -7.880 -4.322 3.310 1.00 0.00 O ATOM 282 CB THR A 23 -7.798 -4.329 -0.075 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.550 -3.120 -0.046 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.153 -4.991 -1.398 1.00 0.00 C ATOM 0 H THR A 23 -9.878 -3.751 1.575 1.00 0.00 H new ATOM 0 HA THR A 23 -8.293 -6.211 0.883 1.00 0.00 H new ATOM 0 HB THR A 23 -6.717 -4.212 -0.000 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.419 -2.674 0.817 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.767 -4.389 -2.221 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.710 -5.986 -1.437 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.236 -5.073 -1.485 1.00 0.00 H new ATOM 292 N THR A 24 -6.218 -5.317 2.232 1.00 0.00 N ATOM 293 CA THR A 24 -5.264 -5.122 3.360 1.00 0.00 C ATOM 294 C THR A 24 -3.918 -4.651 2.812 1.00 0.00 C ATOM 295 O THR A 24 -3.767 -4.495 1.624 1.00 0.00 O ATOM 296 CB THR A 24 -5.076 -6.453 4.092 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.582 -7.436 3.194 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.962 -6.549 5.335 1.00 0.00 C ATOM 0 H THR A 24 -5.833 -5.797 1.418 1.00 0.00 H new ATOM 0 HA THR A 24 -5.657 -4.374 4.049 1.00 0.00 H new ATOM 0 HB THR A 24 -4.032 -6.568 4.384 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.493 -8.325 3.598 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.798 -7.509 5.825 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.711 -5.742 6.024 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.009 -6.465 5.043 1.00 0.00 H new ATOM 306 N CYS A 25 -2.968 -4.443 3.689 1.00 0.00 N ATOM 307 CA CYS A 25 -1.628 -3.966 3.218 1.00 0.00 C ATOM 308 C CYS A 25 -0.626 -5.124 3.131 1.00 0.00 C ATOM 309 O CYS A 25 -0.590 -5.985 3.988 1.00 0.00 O ATOM 310 CB CYS A 25 -1.100 -2.926 4.203 1.00 0.00 C ATOM 311 SG CYS A 25 0.293 -1.905 3.660 1.00 0.00 S ATOM 0 H CYS A 25 -3.057 -4.580 4.696 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.743 -3.534 2.224 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.923 -2.262 4.467 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.804 -3.444 5.115 1.00 0.00 H new ATOM 316 N GLN A 26 0.168 -5.113 2.090 1.00 0.00 N ATOM 317 CA GLN A 26 1.182 -6.187 1.920 1.00 0.00 C ATOM 318 C GLN A 26 2.500 -5.595 1.388 1.00 0.00 C ATOM 319 O GLN A 26 2.560 -5.113 0.269 1.00 0.00 O ATOM 320 CB GLN A 26 0.641 -7.205 0.914 1.00 0.00 C ATOM 321 CG GLN A 26 -0.704 -7.746 1.421 1.00 0.00 C ATOM 322 CD GLN A 26 -0.959 -9.143 0.839 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.106 -9.736 0.209 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.125 -9.701 1.030 1.00 0.00 N ATOM 0 H GLN A 26 0.155 -4.407 1.354 1.00 0.00 H new ATOM 0 HA GLN A 26 1.376 -6.664 2.881 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.514 -6.738 -0.063 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.351 -8.022 0.787 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.700 -7.792 2.510 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.509 -7.070 1.133 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.846 -9.209 1.558 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.315 -10.629 0.651 1.00 0.00 H new ATOM 333 N VAL A 27 3.529 -5.638 2.203 1.00 0.00 N ATOM 334 CA VAL A 27 4.843 -5.079 1.750 1.00 0.00 C ATOM 335 C VAL A 27 5.266 -5.731 0.441 1.00 0.00 C ATOM 336 O VAL A 27 5.125 -6.928 0.274 1.00 0.00 O ATOM 337 CB VAL A 27 5.909 -5.348 2.812 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.233 -4.729 2.349 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.479 -4.704 4.133 1.00 0.00 C ATOM 0 H VAL A 27 3.518 -6.029 3.145 1.00 0.00 H new ATOM 0 HA VAL A 27 4.735 -4.005 1.599 1.00 0.00 H new ATOM 0 HB VAL A 27 6.032 -6.421 2.956 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.003 -4.914 3.098 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.533 -5.178 1.402 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.106 -3.655 2.217 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.236 -4.893 4.894 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.365 -3.629 3.994 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.529 -5.131 4.453 1.00 0.00 H new ATOM 349 N LEU A 28 5.783 -4.934 -0.460 1.00 0.00 N ATOM 350 CA LEU A 28 6.209 -5.500 -1.768 1.00 0.00 C ATOM 351 C LEU A 28 7.759 -5.518 -1.779 1.00 0.00 C ATOM 352 O LEU A 28 8.379 -6.556 -1.886 1.00 0.00 O ATOM 353 CB LEU A 28 5.701 -4.565 -2.887 1.00 0.00 C ATOM 354 CG LEU A 28 5.373 -5.351 -4.195 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.397 -6.412 -4.482 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.000 -5.989 -4.048 1.00 0.00 C ATOM 0 H LEU A 28 5.926 -3.930 -0.346 1.00 0.00 H new ATOM 0 HA LEU A 28 5.813 -6.504 -1.920 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.809 -4.040 -2.545 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.456 -3.807 -3.098 1.00 0.00 H new ATOM 0 HG LEU A 28 5.385 -4.652 -5.031 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.131 -6.935 -5.401 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.377 -5.950 -4.598 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.427 -7.122 -3.656 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.757 -6.542 -4.955 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.005 -6.671 -3.198 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.253 -5.212 -3.886 1.00 0.00 H new ATOM 368 N ASN A 29 8.333 -4.337 -1.661 1.00 0.00 N ATOM 369 CA ASN A 29 9.831 -4.202 -1.625 1.00 0.00 C ATOM 370 C ASN A 29 10.184 -3.024 -0.667 1.00 0.00 C ATOM 371 O ASN A 29 9.291 -2.360 -0.180 1.00 0.00 O ATOM 372 CB ASN A 29 10.354 -3.924 -3.048 1.00 0.00 C ATOM 373 CG ASN A 29 9.456 -4.609 -4.077 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.455 -3.954 -4.603 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 9.663 -5.756 -4.422 1.00 0.00 N flip ATOM 0 H ASN A 29 7.824 -3.456 -1.588 1.00 0.00 H new ATOM 0 HA ASN A 29 10.297 -5.119 -1.265 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.379 -2.850 -3.232 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.377 -4.288 -3.146 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.441 -6.277 -4.018 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.058 -6.197 -5.115 1.00 0.00 H new ATOM 382 N PRO A 30 11.473 -2.775 -0.404 1.00 0.00 N ATOM 383 CA PRO A 30 11.855 -1.694 0.523 1.00 0.00 C ATOM 384 C PRO A 30 11.577 -0.308 -0.071 1.00 0.00 C ATOM 385 O PRO A 30 12.169 0.673 0.333 1.00 0.00 O ATOM 386 CB PRO A 30 13.373 -1.868 0.724 1.00 0.00 C ATOM 387 CG PRO A 30 13.797 -3.138 -0.068 1.00 0.00 C ATOM 388 CD PRO A 30 12.610 -3.526 -0.964 1.00 0.00 C ATOM 0 HA PRO A 30 11.285 -1.755 1.450 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.912 -0.992 0.364 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.611 -1.976 1.782 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.685 -2.939 -0.669 1.00 0.00 H new ATOM 0 HG3 PRO A 30 14.048 -3.951 0.613 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.792 -3.256 -2.004 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.428 -4.600 -0.940 1.00 0.00 H new ATOM 396 N TYR A 31 10.686 -0.258 -1.016 1.00 0.00 N ATOM 397 CA TYR A 31 10.344 1.042 -1.633 1.00 0.00 C ATOM 398 C TYR A 31 8.941 0.971 -2.229 1.00 0.00 C ATOM 399 O TYR A 31 8.575 1.771 -3.067 1.00 0.00 O ATOM 400 CB TYR A 31 11.343 1.314 -2.747 1.00 0.00 C ATOM 401 CG TYR A 31 12.751 1.405 -2.158 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.177 2.556 -1.528 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.615 0.334 -2.250 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.451 2.633 -0.997 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.887 0.411 -1.722 1.00 0.00 C ATOM 406 CZ TYR A 31 15.314 1.561 -1.090 1.00 0.00 C ATOM 407 OH TYR A 31 16.586 1.638 -0.561 1.00 0.00 O ATOM 0 H TYR A 31 10.181 -1.063 -1.386 1.00 0.00 H new ATOM 0 HA TYR A 31 10.377 1.834 -0.884 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.299 0.519 -3.491 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.090 2.243 -3.258 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.511 3.402 -1.449 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.293 -0.573 -2.740 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.773 3.539 -0.506 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.554 -0.435 -1.804 1.00 0.00 H new ATOM 0 HH TYR A 31 17.056 0.792 -0.716 1.00 0.00 H new ATOM 417 N TYR A 32 8.180 0.011 -1.780 1.00 0.00 N ATOM 418 CA TYR A 32 6.810 -0.150 -2.332 1.00 0.00 C ATOM 419 C TYR A 32 6.029 -1.212 -1.550 1.00 0.00 C ATOM 420 O TYR A 32 6.504 -2.306 -1.355 1.00 0.00 O ATOM 421 CB TYR A 32 6.954 -0.629 -3.784 1.00 0.00 C ATOM 422 CG TYR A 32 5.602 -0.626 -4.499 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.913 0.548 -4.717 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.058 -1.806 -4.943 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.694 0.532 -5.366 1.00 0.00 C ATOM 426 CE2 TYR A 32 3.849 -1.827 -5.586 1.00 0.00 C ATOM 427 CZ TYR A 32 3.151 -0.659 -5.806 1.00 0.00 C ATOM 428 OH TYR A 32 1.932 -0.680 -6.449 1.00 0.00 O ATOM 0 H TYR A 32 8.446 -0.662 -1.061 1.00 0.00 H new ATOM 0 HA TYR A 32 6.275 0.797 -2.265 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.652 0.017 -4.316 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.375 -1.634 -3.799 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.329 1.485 -4.378 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.591 -2.731 -4.783 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.162 1.457 -5.531 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.439 -2.767 -5.924 1.00 0.00 H new ATOM 0 HH TYR A 32 1.705 -1.602 -6.689 1.00 0.00 H new ATOM 438 N SER A 33 4.863 -0.854 -1.099 1.00 0.00 N ATOM 439 CA SER A 33 4.013 -1.846 -0.373 1.00 0.00 C ATOM 440 C SER A 33 2.627 -1.816 -0.970 1.00 0.00 C ATOM 441 O SER A 33 1.908 -0.845 -0.814 1.00 0.00 O ATOM 442 CB SER A 33 3.913 -1.499 1.091 1.00 0.00 C ATOM 443 OG SER A 33 5.251 -1.559 1.563 1.00 0.00 O ATOM 0 H SER A 33 4.459 0.077 -1.198 1.00 0.00 H new ATOM 0 HA SER A 33 4.463 -2.834 -0.470 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.485 -0.507 1.235 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.273 -2.203 1.623 1.00 0.00 H new ATOM 0 HG SER A 33 5.271 -1.342 2.518 1.00 0.00 H new ATOM 449 N GLN A 34 2.269 -2.891 -1.601 1.00 0.00 N ATOM 450 CA GLN A 34 0.941 -2.936 -2.290 1.00 0.00 C ATOM 451 C GLN A 34 -0.157 -3.522 -1.395 1.00 0.00 C ATOM 452 O GLN A 34 0.117 -4.256 -0.466 1.00 0.00 O ATOM 453 CB GLN A 34 1.090 -3.797 -3.545 1.00 0.00 C ATOM 454 CG GLN A 34 -0.183 -3.706 -4.386 1.00 0.00 C ATOM 455 CD GLN A 34 0.043 -4.430 -5.715 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.166 -5.638 -5.765 1.00 0.00 O ATOM 457 NE2 GLN A 34 0.107 -3.731 -6.815 1.00 0.00 N ATOM 0 H GLN A 34 2.829 -3.740 -1.674 1.00 0.00 H new ATOM 0 HA GLN A 34 0.642 -1.918 -2.539 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.948 -3.461 -4.128 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.280 -4.833 -3.266 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.020 -4.154 -3.851 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.442 -2.662 -4.565 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.005 -2.717 -6.781 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.259 -4.199 -7.708 1.00 0.00 H new ATOM 466 N CYS A 35 -1.390 -3.176 -1.708 1.00 0.00 N ATOM 467 CA CYS A 35 -2.539 -3.694 -0.902 1.00 0.00 C ATOM 468 C CYS A 35 -3.299 -4.768 -1.680 1.00 0.00 C ATOM 469 O CYS A 35 -3.650 -4.571 -2.826 1.00 0.00 O ATOM 470 CB CYS A 35 -3.505 -2.545 -0.607 1.00 0.00 C ATOM 471 SG CYS A 35 -2.879 -1.117 0.307 1.00 0.00 S ATOM 0 H CYS A 35 -1.644 -2.562 -2.482 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.149 -4.121 0.022 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.896 -2.186 -1.559 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.348 -2.953 -0.050 1.00 0.00 H new ATOM 476 N LEU A 36 -3.551 -5.887 -1.036 1.00 0.00 N ATOM 477 CA LEU A 36 -4.290 -6.991 -1.730 1.00 0.00 C ATOM 478 C LEU A 36 -5.217 -7.694 -0.740 1.00 0.00 C ATOM 479 O LEU A 36 -5.652 -7.013 0.170 1.00 0.00 O ATOM 480 CB LEU A 36 -3.296 -8.037 -2.296 1.00 0.00 C ATOM 481 CG LEU A 36 -2.173 -7.371 -3.123 1.00 0.00 C ATOM 482 CD1 LEU A 36 -1.064 -8.400 -3.360 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.712 -6.909 -4.487 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.438 -8.874 -0.952 1.00 0.00 O ATOM 0 H LEU A 36 -3.280 -6.081 -0.072 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.867 -6.555 -2.546 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.856 -8.603 -1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.834 -8.749 -2.921 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.793 -6.507 -2.578 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.264 -7.944 -3.943 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.669 -8.736 -2.401 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.469 -9.253 -3.905 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.908 -6.442 -5.057 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.095 -7.769 -5.037 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.515 -6.188 -4.336 1.00 0.00 H new