USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 237 hydrogens (2 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 2 SER OG : rot 180:sc= 0.813 USER MOD Set 1.2: A 6 THR OG1 : rot -152:sc= 1.18 USER MOD Single : A 1 CYS N :NH3+ -155:sc= 0.194 (180deg=0.0178) USER MOD Single : A 3 ASN : amide:sc= 0.45 K(o=0.45,f=-7.1!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.196 X(o=-0.2,f=-0.2) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= 1.22 (180deg=0.895) USER MOD Single : A 20 GLN : amide:sc=-0.00814 K(o=-0.0081,f=-1.1) USER MOD Single : A 21 THR OG1 : rot 67:sc= 1.09 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 74:sc= 0.125 USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 27 THR OG1 : rot -75:sc= 1.03 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -64:sc= 0.492 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 17.494 22.371 14.796 1.00 0.00 N ATOM 2 CA CYS A 1 17.869 20.964 15.052 1.00 0.00 C ATOM 3 C CYS A 1 16.600 20.112 15.030 1.00 0.00 C ATOM 4 O CYS A 1 15.562 20.621 15.442 1.00 0.00 O ATOM 5 CB CYS A 1 18.624 20.854 16.391 1.00 0.00 C ATOM 6 SG CYS A 1 17.667 21.461 17.812 1.00 0.00 S ATOM 0 H1 CYS A 1 18.307 22.879 14.394 1.00 0.00 H new ATOM 0 H2 CYS A 1 16.700 22.402 14.125 1.00 0.00 H new ATOM 0 H3 CYS A 1 17.211 22.823 15.689 1.00 0.00 H new ATOM 0 HA CYS A 1 18.543 20.597 14.278 1.00 0.00 H new ATOM 0 HB2 CYS A 1 18.894 19.812 16.563 1.00 0.00 H new ATOM 0 HB3 CYS A 1 19.555 21.417 16.322 1.00 0.00 H new ATOM 11 N SER A 2 16.646 18.856 14.565 1.00 0.00 N ATOM 12 CA SER A 2 15.451 17.992 14.470 1.00 0.00 C ATOM 13 C SER A 2 14.746 17.690 15.802 1.00 0.00 C ATOM 14 O SER A 2 13.536 17.469 15.814 1.00 0.00 O ATOM 15 CB SER A 2 15.786 16.662 13.774 1.00 0.00 C ATOM 16 OG SER A 2 16.769 15.914 14.465 1.00 0.00 O ATOM 0 H SER A 2 17.505 18.408 14.245 1.00 0.00 H new ATOM 0 HA SER A 2 14.749 18.581 13.879 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.878 16.065 13.684 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.135 16.865 12.762 1.00 0.00 H new ATOM 0 HG SER A 2 16.944 15.079 13.983 1.00 0.00 H new ATOM 22 N ASN A 3 15.471 17.687 16.924 1.00 0.00 N ATOM 23 CA ASN A 3 14.950 17.489 18.278 1.00 0.00 C ATOM 24 C ASN A 3 15.966 17.986 19.330 1.00 0.00 C ATOM 25 O ASN A 3 17.066 18.431 18.987 1.00 0.00 O ATOM 26 CB ASN A 3 14.539 16.006 18.478 1.00 0.00 C ATOM 27 CG ASN A 3 15.683 15.023 18.288 1.00 0.00 C ATOM 28 OD1 ASN A 3 16.742 15.155 18.873 1.00 0.00 O ATOM 29 ND2 ASN A 3 15.501 13.982 17.507 1.00 0.00 N ATOM 0 H ASN A 3 16.481 17.829 16.912 1.00 0.00 H new ATOM 0 HA ASN A 3 14.050 18.088 18.416 1.00 0.00 H new ATOM 0 HB2 ASN A 3 14.130 15.884 19.481 1.00 0.00 H new ATOM 0 HB3 ASN A 3 13.742 15.762 17.776 1.00 0.00 H new ATOM 0 HD21 ASN A 3 16.244 13.292 17.395 1.00 0.00 H new ATOM 0 HD22 ASN A 3 14.617 13.864 17.013 1.00 0.00 H new ATOM 36 N LEU A 4 15.610 17.927 20.622 1.00 0.00 N ATOM 37 CA LEU A 4 16.516 18.332 21.706 1.00 0.00 C ATOM 38 C LEU A 4 17.832 17.545 21.675 1.00 0.00 C ATOM 39 O LEU A 4 18.896 18.157 21.725 1.00 0.00 O ATOM 40 CB LEU A 4 15.828 18.205 23.079 1.00 0.00 C ATOM 41 CG LEU A 4 14.701 19.220 23.341 1.00 0.00 C ATOM 42 CD1 LEU A 4 14.066 18.932 24.701 1.00 0.00 C ATOM 43 CD2 LEU A 4 15.206 20.666 23.360 1.00 0.00 C ATOM 0 H LEU A 4 14.698 17.601 20.942 1.00 0.00 H new ATOM 0 HA LEU A 4 16.763 19.381 21.546 1.00 0.00 H new ATOM 0 HB2 LEU A 4 15.419 17.199 23.171 1.00 0.00 H new ATOM 0 HB3 LEU A 4 16.583 18.315 23.858 1.00 0.00 H new ATOM 0 HG LEU A 4 13.983 19.113 22.528 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.267 19.650 24.889 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.655 17.923 24.704 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.822 19.018 25.481 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.371 21.341 23.549 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.950 20.781 24.148 1.00 0.00 H new ATOM 0 HD23 LEU A 4 15.657 20.907 22.397 1.00 0.00 H new ATOM 55 N SER A 5 17.781 16.217 21.518 1.00 0.00 N ATOM 56 CA SER A 5 18.960 15.340 21.421 1.00 0.00 C ATOM 57 C SER A 5 19.907 15.770 20.293 1.00 0.00 C ATOM 58 O SER A 5 21.109 15.883 20.545 1.00 0.00 O ATOM 59 CB SER A 5 18.532 13.875 21.270 1.00 0.00 C ATOM 60 OG SER A 5 17.590 13.550 22.278 1.00 0.00 O ATOM 0 H SER A 5 16.900 15.708 21.453 1.00 0.00 H new ATOM 0 HA SER A 5 19.520 15.436 22.351 1.00 0.00 H new ATOM 0 HB2 SER A 5 18.096 13.712 20.284 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.401 13.222 21.346 1.00 0.00 H new ATOM 0 HG SER A 5 17.316 12.614 22.180 1.00 0.00 H new ATOM 66 N THR A 6 19.413 16.063 19.076 1.00 0.00 N ATOM 67 CA THR A 6 20.280 16.544 17.981 1.00 0.00 C ATOM 68 C THR A 6 20.839 17.933 18.296 1.00 0.00 C ATOM 69 O THR A 6 21.922 18.274 17.819 1.00 0.00 O ATOM 70 CB THR A 6 19.659 16.455 16.575 1.00 0.00 C ATOM 71 OG1 THR A 6 18.420 17.106 16.448 1.00 0.00 O ATOM 72 CG2 THR A 6 19.456 14.994 16.196 1.00 0.00 C ATOM 0 H THR A 6 18.428 15.977 18.826 1.00 0.00 H new ATOM 0 HA THR A 6 21.114 15.844 17.936 1.00 0.00 H new ATOM 0 HB THR A 6 20.363 16.960 15.914 1.00 0.00 H new ATOM 0 HG1 THR A 6 17.894 16.673 15.744 1.00 0.00 H new ATOM 0 HG21 THR A 6 19.016 14.934 15.200 1.00 0.00 H new ATOM 0 HG22 THR A 6 20.417 14.480 16.200 1.00 0.00 H new ATOM 0 HG23 THR A 6 18.789 14.521 16.916 1.00 0.00 H new ATOM 80 N CYS A 7 20.176 18.733 19.142 1.00 0.00 N ATOM 81 CA CYS A 7 20.686 20.049 19.552 1.00 0.00 C ATOM 82 C CYS A 7 21.847 19.809 20.544 1.00 0.00 C ATOM 83 O CYS A 7 22.846 20.528 20.490 1.00 0.00 O ATOM 84 CB CYS A 7 19.575 20.919 20.155 1.00 0.00 C ATOM 85 SG CYS A 7 19.028 22.278 19.083 1.00 0.00 S ATOM 0 H CYS A 7 19.278 18.489 19.559 1.00 0.00 H new ATOM 0 HA CYS A 7 21.052 20.602 18.687 1.00 0.00 H new ATOM 0 HB2 CYS A 7 18.718 20.286 20.386 1.00 0.00 H new ATOM 0 HB3 CYS A 7 19.927 21.335 21.099 1.00 0.00 H new ATOM 90 N VAL A 8 21.758 18.794 21.435 1.00 0.00 N ATOM 91 CA VAL A 8 22.834 18.444 22.392 1.00 0.00 C ATOM 92 C VAL A 8 24.031 17.941 21.567 1.00 0.00 C ATOM 93 O VAL A 8 25.137 18.439 21.770 1.00 0.00 O ATOM 94 CB VAL A 8 22.451 17.373 23.430 1.00 0.00 C ATOM 95 CG1 VAL A 8 23.591 17.185 24.445 1.00 0.00 C ATOM 96 CG2 VAL A 8 21.212 17.747 24.245 1.00 0.00 C ATOM 0 H VAL A 8 20.937 18.194 21.511 1.00 0.00 H new ATOM 0 HA VAL A 8 23.058 19.340 22.971 1.00 0.00 H new ATOM 0 HB VAL A 8 22.252 16.468 22.856 1.00 0.00 H new ATOM 0 HG11 VAL A 8 23.308 16.425 25.174 1.00 0.00 H new ATOM 0 HG12 VAL A 8 24.494 16.869 23.923 1.00 0.00 H new ATOM 0 HG13 VAL A 8 23.780 18.128 24.959 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.993 16.953 24.959 1.00 0.00 H new ATOM 0 HG22 VAL A 8 21.397 18.677 24.782 1.00 0.00 H new ATOM 0 HG23 VAL A 8 20.362 17.878 23.575 1.00 0.00 H new ATOM 106 N LEU A 9 23.781 17.088 20.557 1.00 0.00 N ATOM 107 CA LEU A 9 24.777 16.555 19.627 1.00 0.00 C ATOM 108 C LEU A 9 25.472 17.743 18.938 1.00 0.00 C ATOM 109 O LEU A 9 26.697 17.786 18.883 1.00 0.00 O ATOM 110 CB LEU A 9 24.057 15.630 18.625 1.00 0.00 C ATOM 111 CG LEU A 9 24.954 14.980 17.564 1.00 0.00 C ATOM 112 CD1 LEU A 9 25.803 13.854 18.149 1.00 0.00 C ATOM 113 CD2 LEU A 9 24.065 14.407 16.461 1.00 0.00 C ATOM 0 H LEU A 9 22.841 16.741 20.364 1.00 0.00 H new ATOM 0 HA LEU A 9 25.541 15.966 20.134 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.554 14.841 19.183 1.00 0.00 H new ATOM 0 HB3 LEU A 9 23.283 16.205 18.118 1.00 0.00 H new ATOM 0 HG LEU A 9 25.629 15.742 17.174 1.00 0.00 H new ATOM 0 HD11 LEU A 9 26.423 13.421 17.364 1.00 0.00 H new ATOM 0 HD12 LEU A 9 26.441 14.252 18.938 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.151 13.084 18.563 1.00 0.00 H new ATOM 0 HD21 LEU A 9 24.688 13.941 15.697 1.00 0.00 H new ATOM 0 HD22 LEU A 9 23.393 13.662 16.886 1.00 0.00 H new ATOM 0 HD23 LEU A 9 23.480 15.209 16.012 1.00 0.00 H new ATOM 125 N GLY A 10 24.700 18.734 18.463 1.00 0.00 N ATOM 126 CA GLY A 10 25.188 19.945 17.798 1.00 0.00 C ATOM 127 C GLY A 10 26.132 20.710 18.729 1.00 0.00 C ATOM 128 O GLY A 10 27.236 21.050 18.314 1.00 0.00 O ATOM 0 H GLY A 10 23.683 18.709 18.536 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.708 19.680 16.877 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.347 20.580 17.518 1.00 0.00 H new ATOM 132 N LYS A 11 25.721 20.934 19.987 1.00 0.00 N ATOM 133 CA LYS A 11 26.529 21.607 21.018 1.00 0.00 C ATOM 134 C LYS A 11 27.831 20.830 21.252 1.00 0.00 C ATOM 135 O LYS A 11 28.891 21.433 21.157 1.00 0.00 O ATOM 136 CB LYS A 11 25.771 21.753 22.350 1.00 0.00 C ATOM 137 CG LYS A 11 24.821 22.962 22.427 1.00 0.00 C ATOM 138 CD LYS A 11 24.133 22.960 23.807 1.00 0.00 C ATOM 139 CE LYS A 11 23.337 24.242 24.070 1.00 0.00 C ATOM 140 NZ LYS A 11 22.674 24.193 25.402 1.00 0.00 N ATOM 0 H LYS A 11 24.801 20.648 20.323 1.00 0.00 H new ATOM 0 HA LYS A 11 26.751 22.609 20.651 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.194 20.845 22.524 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.498 21.829 23.158 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.376 23.889 22.282 1.00 0.00 H new ATOM 0 HG3 LYS A 11 24.076 22.909 21.633 1.00 0.00 H new ATOM 0 HD2 LYS A 11 23.465 22.102 23.874 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.887 22.839 24.585 1.00 0.00 H new ATOM 0 HE2 LYS A 11 24.002 25.104 24.022 1.00 0.00 H new ATOM 0 HE3 LYS A 11 22.587 24.375 23.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.141 25.072 25.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.023 23.383 25.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.394 24.089 26.145 1.00 0.00 H new ATOM 154 N LEU A 12 27.763 19.515 21.513 1.00 0.00 N ATOM 155 CA LEU A 12 28.929 18.654 21.716 1.00 0.00 C ATOM 156 C LEU A 12 29.904 18.749 20.536 1.00 0.00 C ATOM 157 O LEU A 12 31.083 19.030 20.746 1.00 0.00 O ATOM 158 CB LEU A 12 28.469 17.194 21.966 1.00 0.00 C ATOM 159 CG LEU A 12 27.739 16.978 23.302 1.00 0.00 C ATOM 160 CD1 LEU A 12 27.112 15.585 23.314 1.00 0.00 C ATOM 161 CD2 LEU A 12 28.671 17.090 24.508 1.00 0.00 C ATOM 0 H LEU A 12 26.877 19.015 21.589 1.00 0.00 H new ATOM 0 HA LEU A 12 29.469 18.998 22.598 1.00 0.00 H new ATOM 0 HB2 LEU A 12 27.810 16.889 21.153 1.00 0.00 H new ATOM 0 HB3 LEU A 12 29.341 16.540 21.932 1.00 0.00 H new ATOM 0 HG LEU A 12 26.984 17.760 23.382 1.00 0.00 H new ATOM 0 HD11 LEU A 12 26.593 15.428 24.260 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.402 15.499 22.492 1.00 0.00 H new ATOM 0 HD13 LEU A 12 27.893 14.833 23.199 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.102 16.929 25.424 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.457 16.338 24.432 1.00 0.00 H new ATOM 0 HD23 LEU A 12 29.120 18.083 24.530 1.00 0.00 H new ATOM 173 N SER A 13 29.408 18.651 19.296 1.00 0.00 N ATOM 174 CA SER A 13 30.220 18.796 18.089 1.00 0.00 C ATOM 175 C SER A 13 30.825 20.202 17.985 1.00 0.00 C ATOM 176 O SER A 13 31.958 20.328 17.532 1.00 0.00 O ATOM 177 CB SER A 13 29.409 18.459 16.834 1.00 0.00 C ATOM 178 OG SER A 13 29.158 17.065 16.809 1.00 0.00 O ATOM 0 H SER A 13 28.423 18.467 19.105 1.00 0.00 H new ATOM 0 HA SER A 13 31.043 18.085 18.162 1.00 0.00 H new ATOM 0 HB2 SER A 13 28.469 19.011 16.833 1.00 0.00 H new ATOM 0 HB3 SER A 13 29.956 18.759 15.940 1.00 0.00 H new ATOM 0 HG SER A 13 28.638 16.841 16.009 1.00 0.00 H new ATOM 184 N GLN A 14 30.119 21.254 18.407 1.00 0.00 N ATOM 185 CA GLN A 14 30.637 22.635 18.393 1.00 0.00 C ATOM 186 C GLN A 14 31.712 22.794 19.491 1.00 0.00 C ATOM 187 O GLN A 14 32.727 23.430 19.240 1.00 0.00 O ATOM 188 CB GLN A 14 29.485 23.644 18.532 1.00 0.00 C ATOM 189 CG GLN A 14 29.911 25.093 18.218 1.00 0.00 C ATOM 190 CD GLN A 14 30.329 25.283 16.754 1.00 0.00 C ATOM 191 OE1 GLN A 14 31.501 25.351 16.413 1.00 0.00 O ATOM 192 NE2 GLN A 14 29.389 25.393 15.832 1.00 0.00 N ATOM 0 H GLN A 14 29.169 21.178 18.770 1.00 0.00 H new ATOM 0 HA GLN A 14 31.115 22.844 17.436 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.675 23.356 17.862 1.00 0.00 H new ATOM 0 HB3 GLN A 14 29.091 23.599 19.547 1.00 0.00 H new ATOM 0 HG2 GLN A 14 29.086 25.768 18.446 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.740 25.372 18.868 1.00 0.00 H new ATOM 0 HE21 GLN A 14 28.406 25.339 16.097 1.00 0.00 H new ATOM 0 HE22 GLN A 14 29.647 25.532 14.855 1.00 0.00 H new ATOM 201 N GLU A 15 31.527 22.226 20.690 1.00 0.00 N ATOM 202 CA GLU A 15 32.539 22.297 21.753 1.00 0.00 C ATOM 203 C GLU A 15 33.797 21.510 21.287 1.00 0.00 C ATOM 204 O GLU A 15 34.912 21.931 21.574 1.00 0.00 O ATOM 205 CB GLU A 15 32.021 21.840 23.121 1.00 0.00 C ATOM 206 CG GLU A 15 30.855 22.658 23.726 1.00 0.00 C ATOM 207 CD GLU A 15 31.011 24.191 23.662 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.592 24.787 22.642 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.489 24.825 24.637 1.00 0.00 O ATOM 0 H GLU A 15 30.685 21.712 20.949 1.00 0.00 H new ATOM 0 HA GLU A 15 32.806 23.342 21.913 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.701 20.802 23.035 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.853 21.860 23.825 1.00 0.00 H new ATOM 0 HG2 GLU A 15 29.936 22.383 23.209 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.734 22.367 24.769 1.00 0.00 H new ATOM 216 N LEU A 16 33.607 20.427 20.527 1.00 0.00 N ATOM 217 CA LEU A 16 34.710 19.622 19.955 1.00 0.00 C ATOM 218 C LEU A 16 35.409 20.505 18.885 1.00 0.00 C ATOM 219 O LEU A 16 36.632 20.568 18.886 1.00 0.00 O ATOM 220 CB LEU A 16 34.192 18.318 19.332 1.00 0.00 C ATOM 221 CG LEU A 16 33.888 17.198 20.345 1.00 0.00 C ATOM 222 CD1 LEU A 16 33.115 16.070 19.652 1.00 0.00 C ATOM 223 CD2 LEU A 16 35.172 16.584 20.920 1.00 0.00 C ATOM 0 H LEU A 16 32.681 20.075 20.285 1.00 0.00 H new ATOM 0 HA LEU A 16 35.410 19.331 20.739 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.285 18.536 18.768 1.00 0.00 H new ATOM 0 HB3 LEU A 16 34.931 17.953 18.618 1.00 0.00 H new ATOM 0 HG LEU A 16 33.307 17.646 21.151 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.902 15.280 20.372 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.178 16.461 19.255 1.00 0.00 H new ATOM 0 HD13 LEU A 16 33.714 15.666 18.836 1.00 0.00 H new ATOM 0 HD21 LEU A 16 34.913 15.798 21.630 1.00 0.00 H new ATOM 0 HD22 LEU A 16 35.767 16.160 20.111 1.00 0.00 H new ATOM 0 HD23 LEU A 16 35.749 17.357 21.428 1.00 0.00 H new ATOM 235 N HIS A 17 34.644 21.251 18.073 1.00 0.00 N ATOM 236 CA HIS A 17 35.174 22.178 17.058 1.00 0.00 C ATOM 237 C HIS A 17 36.007 23.274 17.758 1.00 0.00 C ATOM 238 O HIS A 17 37.106 23.601 17.312 1.00 0.00 O ATOM 239 CB HIS A 17 33.981 22.758 16.257 1.00 0.00 C ATOM 240 CG HIS A 17 34.365 23.277 14.904 1.00 0.00 C ATOM 241 ND1 HIS A 17 34.252 24.578 14.493 1.00 0.00 N ATOM 242 CD2 HIS A 17 34.738 22.521 13.827 1.00 0.00 C ATOM 243 CE1 HIS A 17 34.596 24.627 13.197 1.00 0.00 C ATOM 244 NE2 HIS A 17 34.893 23.396 12.751 1.00 0.00 N ATOM 0 H HIS A 17 33.625 21.228 18.103 1.00 0.00 H new ATOM 0 HA HIS A 17 35.835 21.668 16.357 1.00 0.00 H new ATOM 0 HB2 HIS A 17 33.223 21.984 16.139 1.00 0.00 H new ATOM 0 HB3 HIS A 17 33.526 23.565 16.831 1.00 0.00 H new ATOM 0 HD2 HIS A 17 34.885 21.451 13.812 1.00 0.00 H new ATOM 0 HE1 HIS A 17 34.629 25.526 12.599 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.178 23.147 11.804 1.00 0.00 H new ATOM 252 N LYS A 18 35.551 23.763 18.922 1.00 0.00 N ATOM 253 CA LYS A 18 36.270 24.760 19.751 1.00 0.00 C ATOM 254 C LYS A 18 37.559 24.108 20.262 1.00 0.00 C ATOM 255 O LYS A 18 38.605 24.723 20.172 1.00 0.00 O ATOM 256 CB LYS A 18 35.420 25.269 20.909 1.00 0.00 C ATOM 257 CG LYS A 18 34.289 26.224 20.503 1.00 0.00 C ATOM 258 CD LYS A 18 33.428 26.520 21.738 1.00 0.00 C ATOM 259 CE LYS A 18 32.199 27.364 21.397 1.00 0.00 C ATOM 260 NZ LYS A 18 31.265 27.384 22.546 1.00 0.00 N ATOM 0 H LYS A 18 34.659 23.476 19.325 1.00 0.00 H new ATOM 0 HA LYS A 18 36.500 25.633 19.140 1.00 0.00 H new ATOM 0 HB2 LYS A 18 34.986 24.414 21.427 1.00 0.00 H new ATOM 0 HB3 LYS A 18 36.069 25.778 21.622 1.00 0.00 H new ATOM 0 HG2 LYS A 18 34.702 27.149 20.100 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.681 25.777 19.717 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.108 25.581 22.189 1.00 0.00 H new ATOM 0 HD3 LYS A 18 34.030 27.042 22.482 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.503 28.380 21.147 1.00 0.00 H new ATOM 0 HE3 LYS A 18 31.699 26.956 20.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.559 28.135 22.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.783 26.465 22.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 31.796 27.566 23.422 1.00 0.00 H new ATOM 274 N LEU A 19 37.508 22.854 20.728 1.00 0.00 N ATOM 275 CA LEU A 19 38.680 22.096 21.224 1.00 0.00 C ATOM 276 C LEU A 19 39.712 21.956 20.077 1.00 0.00 C ATOM 277 O LEU A 19 40.887 22.240 20.299 1.00 0.00 O ATOM 278 CB LEU A 19 38.226 20.762 21.833 1.00 0.00 C ATOM 279 CG LEU A 19 39.335 19.939 22.505 1.00 0.00 C ATOM 280 CD1 LEU A 19 40.087 20.712 23.593 1.00 0.00 C ATOM 281 CD2 LEU A 19 38.700 18.709 23.161 1.00 0.00 C ATOM 0 H LEU A 19 36.639 22.322 20.775 1.00 0.00 H new ATOM 0 HA LEU A 19 39.181 22.629 22.032 1.00 0.00 H new ATOM 0 HB2 LEU A 19 37.448 20.963 22.569 1.00 0.00 H new ATOM 0 HB3 LEU A 19 37.773 20.158 21.047 1.00 0.00 H new ATOM 0 HG LEU A 19 40.052 19.675 21.727 1.00 0.00 H new ATOM 0 HD11 LEU A 19 40.856 20.074 24.027 1.00 0.00 H new ATOM 0 HD12 LEU A 19 40.553 21.595 23.156 1.00 0.00 H new ATOM 0 HD13 LEU A 19 39.388 21.018 24.371 1.00 0.00 H new ATOM 0 HD21 LEU A 19 39.475 18.113 23.643 1.00 0.00 H new ATOM 0 HD22 LEU A 19 37.972 19.029 23.906 1.00 0.00 H new ATOM 0 HD23 LEU A 19 38.201 18.108 22.401 1.00 0.00 H new ATOM 293 N GLN A 20 39.273 21.631 18.855 1.00 0.00 N ATOM 294 CA GLN A 20 40.124 21.522 17.658 1.00 0.00 C ATOM 295 C GLN A 20 40.753 22.901 17.363 1.00 0.00 C ATOM 296 O GLN A 20 41.927 22.993 16.996 1.00 0.00 O ATOM 297 CB GLN A 20 39.309 21.047 16.449 1.00 0.00 C ATOM 298 CG GLN A 20 38.850 19.584 16.515 1.00 0.00 C ATOM 299 CD GLN A 20 37.892 19.226 15.375 1.00 0.00 C ATOM 300 OE1 GLN A 20 36.697 19.479 15.411 1.00 0.00 O ATOM 301 NE2 GLN A 20 38.358 18.634 14.297 1.00 0.00 N ATOM 0 H GLN A 20 38.291 21.431 18.664 1.00 0.00 H new ATOM 0 HA GLN A 20 40.908 20.788 17.844 1.00 0.00 H new ATOM 0 HB2 GLN A 20 38.430 21.684 16.348 1.00 0.00 H new ATOM 0 HB3 GLN A 20 39.908 21.185 15.549 1.00 0.00 H new ATOM 0 HG2 GLN A 20 39.721 18.930 16.474 1.00 0.00 H new ATOM 0 HG3 GLN A 20 38.359 19.402 17.471 1.00 0.00 H new ATOM 0 HE21 GLN A 20 39.350 18.406 14.229 1.00 0.00 H new ATOM 0 HE22 GLN A 20 37.728 18.403 13.529 1.00 0.00 H new ATOM 310 N THR A 21 39.996 23.994 17.571 1.00 0.00 N ATOM 311 CA THR A 21 40.450 25.385 17.372 1.00 0.00 C ATOM 312 C THR A 21 41.520 25.714 18.416 1.00 0.00 C ATOM 313 O THR A 21 42.602 26.171 18.046 1.00 0.00 O ATOM 314 CB THR A 21 39.273 26.381 17.453 1.00 0.00 C ATOM 315 OG1 THR A 21 38.252 26.037 16.532 1.00 0.00 O ATOM 316 CG2 THR A 21 39.706 27.802 17.091 1.00 0.00 C ATOM 0 H THR A 21 39.029 23.934 17.890 1.00 0.00 H new ATOM 0 HA THR A 21 40.876 25.479 16.373 1.00 0.00 H new ATOM 0 HB THR A 21 38.917 26.335 18.482 1.00 0.00 H new ATOM 0 HG1 THR A 21 37.847 25.185 16.796 1.00 0.00 H new ATOM 0 HG21 THR A 21 38.849 28.472 17.160 1.00 0.00 H new ATOM 0 HG22 THR A 21 40.482 28.133 17.781 1.00 0.00 H new ATOM 0 HG23 THR A 21 40.096 27.815 16.073 1.00 0.00 H new ATOM 324 N TYR A 22 41.266 25.470 19.719 1.00 0.00 N ATOM 325 CA TYR A 22 42.227 25.693 20.803 1.00 0.00 C ATOM 326 C TYR A 22 43.512 24.879 20.568 1.00 0.00 C ATOM 327 O TYR A 22 44.611 25.387 20.805 1.00 0.00 O ATOM 328 CB TYR A 22 41.611 25.354 22.162 1.00 0.00 C ATOM 329 CG TYR A 22 40.516 26.286 22.663 1.00 0.00 C ATOM 330 CD1 TYR A 22 40.788 27.653 22.884 1.00 0.00 C ATOM 331 CD2 TYR A 22 39.241 25.770 22.977 1.00 0.00 C ATOM 332 CE1 TYR A 22 39.787 28.497 23.406 1.00 0.00 C ATOM 333 CE2 TYR A 22 38.238 26.613 23.484 1.00 0.00 C ATOM 334 CZ TYR A 22 38.508 27.978 23.696 1.00 0.00 C ATOM 335 OH TYR A 22 37.544 28.783 24.214 1.00 0.00 O ATOM 0 H TYR A 22 40.371 25.107 20.045 1.00 0.00 H new ATOM 0 HA TYR A 22 42.489 26.751 20.808 1.00 0.00 H new ATOM 0 HB2 TYR A 22 41.202 24.345 22.109 1.00 0.00 H new ATOM 0 HB3 TYR A 22 42.410 25.336 22.904 1.00 0.00 H new ATOM 0 HD1 TYR A 22 41.764 28.053 22.653 1.00 0.00 H new ATOM 0 HD2 TYR A 22 39.035 24.721 22.827 1.00 0.00 H new ATOM 0 HE1 TYR A 22 39.999 29.541 23.584 1.00 0.00 H new ATOM 0 HE2 TYR A 22 37.260 26.214 23.711 1.00 0.00 H new ATOM 0 HH TYR A 22 36.724 28.264 24.352 1.00 0.00 H new ATOM 345 N LEU A 23 43.401 23.644 20.043 1.00 0.00 N ATOM 346 CA LEU A 23 44.545 22.777 19.722 1.00 0.00 C ATOM 347 C LEU A 23 45.415 23.446 18.640 1.00 0.00 C ATOM 348 O LEU A 23 46.647 23.463 18.767 1.00 0.00 O ATOM 349 CB LEU A 23 44.008 21.400 19.280 1.00 0.00 C ATOM 350 CG LEU A 23 45.086 20.347 18.979 1.00 0.00 C ATOM 351 CD1 LEU A 23 45.848 19.927 20.239 1.00 0.00 C ATOM 352 CD2 LEU A 23 44.424 19.098 18.390 1.00 0.00 C ATOM 0 H LEU A 23 42.500 23.217 19.828 1.00 0.00 H new ATOM 0 HA LEU A 23 45.181 22.629 20.595 1.00 0.00 H new ATOM 0 HB2 LEU A 23 43.353 21.014 20.062 1.00 0.00 H new ATOM 0 HB3 LEU A 23 43.395 21.535 18.389 1.00 0.00 H new ATOM 0 HG LEU A 23 45.790 20.795 18.277 1.00 0.00 H new ATOM 0 HD11 LEU A 23 46.599 19.182 19.978 1.00 0.00 H new ATOM 0 HD12 LEU A 23 46.337 20.798 20.676 1.00 0.00 H new ATOM 0 HD13 LEU A 23 45.151 19.502 20.961 1.00 0.00 H new ATOM 0 HD21 LEU A 23 45.186 18.349 18.175 1.00 0.00 H new ATOM 0 HD22 LEU A 23 43.709 18.693 19.106 1.00 0.00 H new ATOM 0 HD23 LEU A 23 43.905 19.362 17.469 1.00 0.00 H new ATOM 364 N ALA A 24 44.796 24.070 17.616 1.00 0.00 N ATOM 365 CA ALA A 24 45.483 24.795 16.562 1.00 0.00 C ATOM 366 C ALA A 24 46.168 26.042 17.163 1.00 0.00 C ATOM 367 O ALA A 24 47.347 26.292 16.904 1.00 0.00 O ATOM 368 CB ALA A 24 44.493 25.136 15.445 1.00 0.00 C ATOM 0 H ALA A 24 43.782 24.075 17.510 1.00 0.00 H new ATOM 0 HA ALA A 24 46.265 24.181 16.116 1.00 0.00 H new ATOM 0 HB1 ALA A 24 45.010 25.680 14.654 1.00 0.00 H new ATOM 0 HB2 ALA A 24 44.073 24.216 15.038 1.00 0.00 H new ATOM 0 HB3 ALA A 24 43.690 25.755 15.846 1.00 0.00 H new ATOM 374 N THR A 25 45.474 26.816 18.009 1.00 0.00 N ATOM 375 CA THR A 25 46.033 28.004 18.679 1.00 0.00 C ATOM 376 C THR A 25 47.263 27.615 19.514 1.00 0.00 C ATOM 377 O THR A 25 48.295 28.281 19.471 1.00 0.00 O ATOM 378 CB THR A 25 44.980 28.672 19.587 1.00 0.00 C ATOM 379 OG1 THR A 25 43.817 28.987 18.853 1.00 0.00 O ATOM 380 CG2 THR A 25 45.465 29.982 20.211 1.00 0.00 C ATOM 0 H THR A 25 44.500 26.635 18.251 1.00 0.00 H new ATOM 0 HA THR A 25 46.330 28.716 17.909 1.00 0.00 H new ATOM 0 HB THR A 25 44.783 27.945 20.375 1.00 0.00 H new ATOM 0 HG1 THR A 25 43.320 28.165 18.659 1.00 0.00 H new ATOM 0 HG21 THR A 25 44.677 30.400 20.838 1.00 0.00 H new ATOM 0 HG22 THR A 25 46.349 29.790 20.819 1.00 0.00 H new ATOM 0 HG23 THR A 25 45.715 30.691 19.421 1.00 0.00 H new ATOM 388 N ASN A 26 47.176 26.516 20.269 1.00 0.00 N ATOM 389 CA ASN A 26 48.248 25.984 21.099 1.00 0.00 C ATOM 390 C ASN A 26 49.475 25.529 20.272 1.00 0.00 C ATOM 391 O ASN A 26 50.613 25.846 20.619 1.00 0.00 O ATOM 392 CB ASN A 26 47.650 24.855 21.965 1.00 0.00 C ATOM 393 CG ASN A 26 48.573 24.392 23.083 1.00 0.00 C ATOM 394 OD1 ASN A 26 49.497 25.072 23.492 1.00 0.00 O ATOM 395 ND2 ASN A 26 48.320 23.230 23.640 1.00 0.00 N ATOM 0 H ASN A 26 46.325 25.956 20.317 1.00 0.00 H new ATOM 0 HA ASN A 26 48.642 26.769 21.745 1.00 0.00 H new ATOM 0 HB2 ASN A 26 46.711 25.200 22.399 1.00 0.00 H new ATOM 0 HB3 ASN A 26 47.412 24.005 21.326 1.00 0.00 H new ATOM 0 HD21 ASN A 26 48.897 22.899 24.413 1.00 0.00 H new ATOM 0 HD22 ASN A 26 47.547 22.659 23.299 1.00 0.00 H new ATOM 402 N THR A 27 49.263 24.809 19.168 1.00 0.00 N ATOM 403 CA THR A 27 50.344 24.340 18.281 1.00 0.00 C ATOM 404 C THR A 27 50.952 25.442 17.396 1.00 0.00 C ATOM 405 O THR A 27 52.130 25.360 17.063 1.00 0.00 O ATOM 406 CB THR A 27 49.909 23.135 17.417 1.00 0.00 C ATOM 407 OG1 THR A 27 48.646 23.344 16.840 1.00 0.00 O ATOM 408 CG2 THR A 27 49.821 21.860 18.248 1.00 0.00 C ATOM 0 H THR A 27 48.332 24.530 18.857 1.00 0.00 H new ATOM 0 HA THR A 27 51.133 24.016 18.960 1.00 0.00 H new ATOM 0 HB THR A 27 50.666 23.032 16.640 1.00 0.00 H new ATOM 0 HG1 THR A 27 47.952 23.237 17.524 1.00 0.00 H new ATOM 0 HG21 THR A 27 49.513 21.031 17.611 1.00 0.00 H new ATOM 0 HG22 THR A 27 50.796 21.641 18.682 1.00 0.00 H new ATOM 0 HG23 THR A 27 49.091 21.995 19.046 1.00 0.00 H new ATOM 416 N GLY A 28 50.196 26.474 17.034 1.00 0.00 N ATOM 417 CA GLY A 28 50.662 27.565 16.173 1.00 0.00 C ATOM 418 C GLY A 28 51.218 28.794 16.911 1.00 0.00 C ATOM 419 O GLY A 28 52.166 29.414 16.424 1.00 0.00 O ATOM 0 H GLY A 28 49.227 26.581 17.333 1.00 0.00 H new ATOM 0 HA2 GLY A 28 51.437 27.178 15.512 1.00 0.00 H new ATOM 0 HA3 GLY A 28 49.834 27.885 15.541 1.00 0.00 H new ATOM 423 N SER A 29 50.690 29.116 18.103 1.00 0.00 N ATOM 424 CA SER A 29 51.090 30.299 18.896 1.00 0.00 C ATOM 425 C SER A 29 51.384 29.998 20.374 1.00 0.00 C ATOM 426 O SER A 29 52.261 30.633 20.935 1.00 0.00 O ATOM 427 CB SER A 29 49.991 31.378 18.833 1.00 0.00 C ATOM 428 OG SER A 29 49.673 31.734 17.496 1.00 0.00 O ATOM 0 H SER A 29 49.964 28.558 18.552 1.00 0.00 H new ATOM 0 HA SER A 29 52.019 30.646 18.444 1.00 0.00 H new ATOM 0 HB2 SER A 29 49.095 31.013 19.334 1.00 0.00 H new ATOM 0 HB3 SER A 29 50.321 32.264 19.376 1.00 0.00 H new ATOM 0 HG SER A 29 48.972 32.419 17.498 1.00 0.00 H new ATOM 434 N GLY A 30 50.692 29.042 20.989 1.00 0.00 N ATOM 435 CA GLY A 30 50.862 28.705 22.410 1.00 0.00 C ATOM 436 C GLY A 30 52.239 28.139 22.759 1.00 0.00 C ATOM 437 O GLY A 30 52.837 28.574 23.743 1.00 0.00 O ATOM 0 H GLY A 30 49.991 28.472 20.516 1.00 0.00 H new ATOM 0 HA2 GLY A 30 50.687 29.600 23.008 1.00 0.00 H new ATOM 0 HA3 GLY A 30 50.100 27.979 22.693 1.00 0.00 H new ATOM 441 N THR A 31 52.741 27.199 21.947 1.00 0.00 N ATOM 442 CA THR A 31 54.035 26.508 22.107 1.00 0.00 C ATOM 443 C THR A 31 55.233 27.136 21.366 1.00 0.00 C ATOM 444 O THR A 31 56.269 27.274 22.018 1.00 0.00 O ATOM 445 CB THR A 31 53.922 24.996 21.820 1.00 0.00 C ATOM 446 OG1 THR A 31 53.190 24.711 20.652 1.00 0.00 O ATOM 447 CG2 THR A 31 53.216 24.256 22.945 1.00 0.00 C ATOM 0 H THR A 31 52.235 26.882 21.120 1.00 0.00 H new ATOM 0 HA THR A 31 54.271 26.650 23.162 1.00 0.00 H new ATOM 0 HB THR A 31 54.955 24.666 21.711 1.00 0.00 H new ATOM 0 HG1 THR A 31 52.263 25.008 20.766 1.00 0.00 H new ATOM 0 HG21 THR A 31 53.158 23.195 22.702 1.00 0.00 H new ATOM 0 HG22 THR A 31 53.774 24.386 23.872 1.00 0.00 H new ATOM 0 HG23 THR A 31 52.209 24.656 23.068 1.00 0.00 H new ATOM 455 N PRO A 32 55.162 27.577 20.085 1.00 0.00 N ATOM 456 CA PRO A 32 56.302 28.168 19.360 1.00 0.00 C ATOM 457 C PRO A 32 56.627 29.637 19.754 1.00 0.00 C ATOM 458 O PRO A 32 57.484 30.246 19.117 1.00 0.00 O ATOM 459 CB PRO A 32 55.949 28.099 17.869 1.00 0.00 C ATOM 460 CG PRO A 32 54.710 27.208 17.813 1.00 0.00 C ATOM 461 CD PRO A 32 54.053 27.500 19.146 1.00 0.00 C ATOM 0 HA PRO A 32 57.199 27.605 19.617 1.00 0.00 H new ATOM 0 HB2 PRO A 32 55.745 29.090 17.463 1.00 0.00 H new ATOM 0 HB3 PRO A 32 56.768 27.678 17.286 1.00 0.00 H new ATOM 0 HG2 PRO A 32 54.062 27.462 16.974 1.00 0.00 H new ATOM 0 HG3 PRO A 32 54.969 26.155 17.708 1.00 0.00 H new ATOM 0 HD2 PRO A 32 53.491 28.434 19.116 1.00 0.00 H new ATOM 0 HD3 PRO A 32 53.351 26.714 19.424 1.00 0.00 H new HETATM 469 N NH2 A 33 55.970 30.244 20.755 1.00 0.00 N TER 472 NH2 A 33