USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 318 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 27 GLN : amide:sc= -0.13 X(o=-1.1,f=-1.2!) USER MOD Set 1.2: A 30 GLN : amide:sc= -0.951 K(o=-1.1,f=-0.19) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 13 TYR OH : rot -89:sc= 1.17 USER MOD Set 2.3: A 25 ASN : amide:sc= -3.57! C(o=-2.4!,f=-6.4!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0221 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.0081) USER MOD Single : A 16 ASN : amide:sc= -0.381 K(o=-0.38,f=-1.4) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.42! X(o=-1.4!,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -117:sc= 1.04 USER MOD Single : A 39 LYS NZ :NH3+ 159:sc= -0.103 (180deg=-0.676) USER MOD Single : A 41 SER OG : rot 180:sc= -0.458 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -32.033 -26.783 -9.091 1.00 0.00 N ATOM 2 CA GLY A 1 -31.972 -26.839 -7.643 1.00 0.00 C ATOM 3 C GLY A 1 -31.054 -25.783 -7.060 1.00 0.00 C ATOM 4 O GLY A 1 -29.832 -25.933 -7.082 1.00 0.00 O ATOM 0 H1 GLY A 1 -32.673 -27.524 -9.440 1.00 0.00 H new ATOM 0 H2 GLY A 1 -32.388 -25.851 -9.388 1.00 0.00 H new ATOM 0 H3 GLY A 1 -31.082 -26.933 -9.485 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -32.974 -26.710 -7.235 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -31.627 -27.826 -7.335 1.00 0.00 H new ATOM 8 N SER A 2 -31.642 -24.711 -6.539 1.00 0.00 N ATOM 9 CA SER A 2 -30.868 -23.623 -5.953 1.00 0.00 C ATOM 10 C SER A 2 -31.110 -23.533 -4.449 1.00 0.00 C ATOM 11 O SER A 2 -31.932 -22.742 -3.987 1.00 0.00 O ATOM 12 CB SER A 2 -31.231 -22.295 -6.619 1.00 0.00 C ATOM 13 OG SER A 2 -30.268 -21.297 -6.325 1.00 0.00 O ATOM 0 H SER A 2 -32.652 -24.573 -6.511 1.00 0.00 H new ATOM 0 HA SER A 2 -29.811 -23.830 -6.122 1.00 0.00 H new ATOM 0 HB2 SER A 2 -31.299 -22.432 -7.698 1.00 0.00 H new ATOM 0 HB3 SER A 2 -32.213 -21.969 -6.276 1.00 0.00 H new ATOM 0 HG SER A 2 -30.522 -20.458 -6.763 1.00 0.00 H new ATOM 19 N SER A 3 -30.387 -24.351 -3.690 1.00 0.00 N ATOM 20 CA SER A 3 -30.525 -24.367 -2.238 1.00 0.00 C ATOM 21 C SER A 3 -29.653 -23.292 -1.597 1.00 0.00 C ATOM 22 O SER A 3 -30.149 -22.406 -0.904 1.00 0.00 O ATOM 23 CB SER A 3 -30.148 -25.743 -1.685 1.00 0.00 C ATOM 24 OG SER A 3 -30.981 -26.755 -2.223 1.00 0.00 O ATOM 0 H SER A 3 -29.700 -25.011 -4.056 1.00 0.00 H new ATOM 0 HA SER A 3 -31.566 -24.158 -1.994 1.00 0.00 H new ATOM 0 HB2 SER A 3 -29.107 -25.961 -1.922 1.00 0.00 H new ATOM 0 HB3 SER A 3 -30.233 -25.737 -0.598 1.00 0.00 H new ATOM 0 HG SER A 3 -30.718 -27.625 -1.855 1.00 0.00 H new ATOM 30 N GLY A 4 -28.347 -23.378 -1.836 1.00 0.00 N ATOM 31 CA GLY A 4 -27.425 -22.408 -1.275 1.00 0.00 C ATOM 32 C GLY A 4 -26.220 -22.174 -2.163 1.00 0.00 C ATOM 33 O GLY A 4 -25.079 -22.330 -1.727 1.00 0.00 O ATOM 0 H GLY A 4 -27.912 -24.102 -2.408 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -27.946 -21.464 -1.119 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -27.090 -22.753 -0.297 1.00 0.00 H new ATOM 37 N SER A 5 -26.471 -21.799 -3.414 1.00 0.00 N ATOM 38 CA SER A 5 -25.397 -21.548 -4.367 1.00 0.00 C ATOM 39 C SER A 5 -25.158 -20.051 -4.535 1.00 0.00 C ATOM 40 O SER A 5 -25.634 -19.439 -5.492 1.00 0.00 O ATOM 41 CB SER A 5 -25.731 -22.178 -5.721 1.00 0.00 C ATOM 42 OG SER A 5 -24.845 -21.721 -6.729 1.00 0.00 O ATOM 0 H SER A 5 -27.409 -21.663 -3.790 1.00 0.00 H new ATOM 0 HA SER A 5 -24.486 -22.002 -3.978 1.00 0.00 H new ATOM 0 HB2 SER A 5 -25.671 -23.264 -5.645 1.00 0.00 H new ATOM 0 HB3 SER A 5 -26.757 -21.934 -5.996 1.00 0.00 H new ATOM 0 HG SER A 5 -25.078 -22.139 -7.584 1.00 0.00 H new ATOM 48 N SER A 6 -24.419 -19.467 -3.598 1.00 0.00 N ATOM 49 CA SER A 6 -24.119 -18.041 -3.639 1.00 0.00 C ATOM 50 C SER A 6 -22.616 -17.804 -3.754 1.00 0.00 C ATOM 51 O SER A 6 -21.817 -18.727 -3.597 1.00 0.00 O ATOM 52 CB SER A 6 -24.661 -17.348 -2.387 1.00 0.00 C ATOM 53 OG SER A 6 -26.073 -17.454 -2.317 1.00 0.00 O ATOM 0 H SER A 6 -24.017 -19.960 -2.801 1.00 0.00 H new ATOM 0 HA SER A 6 -24.604 -17.619 -4.519 1.00 0.00 H new ATOM 0 HB2 SER A 6 -24.215 -17.795 -1.498 1.00 0.00 H new ATOM 0 HB3 SER A 6 -24.372 -16.297 -2.395 1.00 0.00 H new ATOM 0 HG SER A 6 -26.395 -17.005 -1.508 1.00 0.00 H new ATOM 59 N GLY A 7 -22.238 -16.559 -4.029 1.00 0.00 N ATOM 60 CA GLY A 7 -20.833 -16.222 -4.161 1.00 0.00 C ATOM 61 C GLY A 7 -20.571 -14.742 -3.965 1.00 0.00 C ATOM 62 O GLY A 7 -19.655 -14.356 -3.238 1.00 0.00 O ATOM 0 H GLY A 7 -22.880 -15.778 -4.163 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -20.256 -16.790 -3.431 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -20.482 -16.522 -5.148 1.00 0.00 H new ATOM 66 N THR A 8 -21.376 -13.909 -4.617 1.00 0.00 N ATOM 67 CA THR A 8 -21.225 -12.463 -4.514 1.00 0.00 C ATOM 68 C THR A 8 -21.874 -11.932 -3.242 1.00 0.00 C ATOM 69 O THR A 8 -22.935 -12.399 -2.832 1.00 0.00 O ATOM 70 CB THR A 8 -21.842 -11.746 -5.730 1.00 0.00 C ATOM 71 OG1 THR A 8 -21.541 -10.347 -5.678 1.00 0.00 O ATOM 72 CG2 THR A 8 -23.350 -11.944 -5.767 1.00 0.00 C ATOM 0 H THR A 8 -22.139 -14.211 -5.222 1.00 0.00 H new ATOM 0 HA THR A 8 -20.155 -12.258 -4.485 1.00 0.00 H new ATOM 0 HB THR A 8 -21.412 -12.177 -6.635 1.00 0.00 H new ATOM 0 HG1 THR A 8 -21.935 -9.898 -6.455 1.00 0.00 H new ATOM 0 HG21 THR A 8 -23.763 -11.429 -6.634 1.00 0.00 H new ATOM 0 HG22 THR A 8 -23.576 -13.008 -5.836 1.00 0.00 H new ATOM 0 HG23 THR A 8 -23.793 -11.537 -4.858 1.00 0.00 H new ATOM 80 N GLY A 9 -21.228 -10.950 -2.619 1.00 0.00 N ATOM 81 CA GLY A 9 -21.759 -10.370 -1.398 1.00 0.00 C ATOM 82 C GLY A 9 -20.673 -10.041 -0.394 1.00 0.00 C ATOM 83 O GLY A 9 -20.845 -10.251 0.807 1.00 0.00 O ATOM 0 H GLY A 9 -20.347 -10.546 -2.938 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -22.312 -9.463 -1.641 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -22.468 -11.065 -0.948 1.00 0.00 H new ATOM 87 N GLU A 10 -19.550 -9.525 -0.885 1.00 0.00 N ATOM 88 CA GLU A 10 -18.432 -9.169 -0.020 1.00 0.00 C ATOM 89 C GLU A 10 -17.352 -8.429 -0.805 1.00 0.00 C ATOM 90 O GLU A 10 -16.714 -8.996 -1.692 1.00 0.00 O ATOM 91 CB GLU A 10 -17.839 -10.423 0.627 1.00 0.00 C ATOM 92 CG GLU A 10 -17.184 -10.161 1.972 1.00 0.00 C ATOM 93 CD GLU A 10 -16.550 -11.405 2.564 1.00 0.00 C ATOM 94 OE1 GLU A 10 -17.278 -12.202 3.191 1.00 0.00 O ATOM 95 OE2 GLU A 10 -15.324 -11.582 2.399 1.00 0.00 O ATOM 0 H GLU A 10 -19.391 -9.345 -1.876 1.00 0.00 H new ATOM 0 HA GLU A 10 -18.806 -8.508 0.762 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -18.628 -11.164 0.755 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -17.102 -10.856 -0.049 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.423 -9.389 1.857 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -17.930 -9.772 2.666 1.00 0.00 H new ATOM 102 N LYS A 11 -17.153 -7.158 -0.472 1.00 0.00 N ATOM 103 CA LYS A 11 -16.151 -6.339 -1.143 1.00 0.00 C ATOM 104 C LYS A 11 -14.870 -6.262 -0.318 1.00 0.00 C ATOM 105 O LYS A 11 -14.651 -5.299 0.417 1.00 0.00 O ATOM 106 CB LYS A 11 -16.696 -4.930 -1.390 1.00 0.00 C ATOM 107 CG LYS A 11 -17.403 -4.778 -2.726 1.00 0.00 C ATOM 108 CD LYS A 11 -17.276 -3.363 -3.265 1.00 0.00 C ATOM 109 CE LYS A 11 -18.394 -2.468 -2.751 1.00 0.00 C ATOM 110 NZ LYS A 11 -18.041 -1.830 -1.453 1.00 0.00 N ATOM 0 H LYS A 11 -17.673 -6.673 0.259 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.919 -6.805 -2.100 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.390 -4.672 -0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.873 -4.217 -1.341 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.981 -5.481 -3.444 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -18.457 -5.032 -2.612 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -16.312 -2.947 -2.973 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.297 -3.384 -4.355 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.609 -1.695 -3.489 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.304 -3.056 -2.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.828 -1.228 -1.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -17.861 -2.567 -0.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.187 -1.248 -1.573 1.00 0.00 H new ATOM 124 N ARG A 12 -14.027 -7.281 -0.446 1.00 0.00 N ATOM 125 CA ARG A 12 -12.768 -7.328 0.287 1.00 0.00 C ATOM 126 C ARG A 12 -11.642 -6.692 -0.524 1.00 0.00 C ATOM 127 O ARG A 12 -11.406 -7.064 -1.674 1.00 0.00 O ATOM 128 CB ARG A 12 -12.408 -8.774 0.633 1.00 0.00 C ATOM 129 CG ARG A 12 -11.881 -9.570 -0.550 1.00 0.00 C ATOM 130 CD ARG A 12 -10.366 -9.480 -0.651 1.00 0.00 C ATOM 131 NE ARG A 12 -9.867 -10.044 -1.903 1.00 0.00 N ATOM 132 CZ ARG A 12 -9.702 -11.345 -2.108 1.00 0.00 C ATOM 133 NH1 ARG A 12 -9.995 -12.214 -1.150 1.00 0.00 N ATOM 134 NH2 ARG A 12 -9.243 -11.781 -3.275 1.00 0.00 N ATOM 0 H ARG A 12 -14.193 -8.085 -1.051 1.00 0.00 H new ATOM 0 HA ARG A 12 -12.893 -6.761 1.210 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -11.657 -8.774 1.423 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -13.291 -9.274 1.032 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -12.179 -10.614 -0.449 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -12.331 -9.197 -1.470 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -10.059 -8.437 -0.575 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.915 -10.007 0.190 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.633 -9.403 -2.661 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.348 -11.883 -0.252 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.867 -13.213 -1.311 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.017 -11.116 -4.015 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.116 -12.781 -3.432 1.00 0.00 H new ATOM 148 N TYR A 13 -10.952 -5.733 0.082 1.00 0.00 N ATOM 149 CA TYR A 13 -9.854 -5.043 -0.584 1.00 0.00 C ATOM 150 C TYR A 13 -8.517 -5.697 -0.248 1.00 0.00 C ATOM 151 O TYR A 13 -7.930 -5.434 0.802 1.00 0.00 O ATOM 152 CB TYR A 13 -9.830 -3.568 -0.180 1.00 0.00 C ATOM 153 CG TYR A 13 -11.204 -2.951 -0.060 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.128 -3.057 -1.093 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.580 -2.261 1.086 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.385 -2.493 -0.988 1.00 0.00 C ATOM 157 CE2 TYR A 13 -12.835 -1.696 1.200 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.734 -1.814 0.160 1.00 0.00 C ATOM 159 OH TYR A 13 -14.985 -1.253 0.269 1.00 0.00 O ATOM 0 H TYR A 13 -11.134 -5.415 1.034 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.013 -5.114 -1.660 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.312 -3.470 0.774 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.252 -3.008 -0.915 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.859 -3.589 -1.993 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.879 -2.165 1.902 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.090 -2.584 -1.801 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.111 -1.164 2.099 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.966 -0.340 -0.087 1.00 0.00 H new ATOM 169 N LYS A 14 -8.040 -6.550 -1.148 1.00 0.00 N ATOM 170 CA LYS A 14 -6.771 -7.241 -0.950 1.00 0.00 C ATOM 171 C LYS A 14 -5.599 -6.351 -1.350 1.00 0.00 C ATOM 172 O LYS A 14 -5.592 -5.764 -2.433 1.00 0.00 O ATOM 173 CB LYS A 14 -6.741 -8.537 -1.763 1.00 0.00 C ATOM 174 CG LYS A 14 -5.563 -9.437 -1.430 1.00 0.00 C ATOM 175 CD LYS A 14 -5.307 -10.451 -2.532 1.00 0.00 C ATOM 176 CE LYS A 14 -3.840 -10.845 -2.597 1.00 0.00 C ATOM 177 NZ LYS A 14 -3.052 -9.914 -3.452 1.00 0.00 N ATOM 0 H LYS A 14 -8.513 -6.780 -2.022 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.678 -7.481 0.109 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.667 -9.086 -1.590 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.710 -8.290 -2.824 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.671 -8.829 -1.279 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.756 -9.958 -0.492 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.916 -11.339 -2.360 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.616 -10.034 -3.491 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.422 -10.855 -1.590 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.753 -11.859 -2.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.041 -10.006 -3.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.205 -10.149 -4.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.359 -8.936 -3.275 1.00 0.00 H new ATOM 191 N CYS A 15 -4.607 -6.255 -0.471 1.00 0.00 N ATOM 192 CA CYS A 15 -3.428 -5.438 -0.732 1.00 0.00 C ATOM 193 C CYS A 15 -2.498 -6.127 -1.727 1.00 0.00 C ATOM 194 O CYS A 15 -1.670 -6.953 -1.347 1.00 0.00 O ATOM 195 CB CYS A 15 -2.679 -5.155 0.572 1.00 0.00 C ATOM 196 SG CYS A 15 -1.345 -3.925 0.410 1.00 0.00 S ATOM 0 H CYS A 15 -4.596 -6.734 0.430 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.759 -4.494 -1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.391 -4.806 1.320 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.256 -6.088 0.945 1.00 0.00 H new ATOM 201 N ASN A 16 -2.643 -5.779 -3.001 1.00 0.00 N ATOM 202 CA ASN A 16 -1.816 -6.364 -4.051 1.00 0.00 C ATOM 203 C ASN A 16 -0.336 -6.268 -3.695 1.00 0.00 C ATOM 204 O ASN A 16 0.498 -6.963 -4.274 1.00 0.00 O ATOM 205 CB ASN A 16 -2.077 -5.662 -5.385 1.00 0.00 C ATOM 206 CG ASN A 16 -1.164 -6.159 -6.489 1.00 0.00 C ATOM 207 OD1 ASN A 16 -0.790 -7.331 -6.520 1.00 0.00 O ATOM 208 ND2 ASN A 16 -0.799 -5.266 -7.402 1.00 0.00 N ATOM 0 H ASN A 16 -3.324 -5.096 -3.332 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.082 -7.417 -4.144 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.115 -5.819 -5.678 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.940 -4.588 -5.260 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.185 -5.542 -8.168 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.133 -4.304 -7.337 1.00 0.00 H new ATOM 215 N GLU A 17 -0.018 -5.402 -2.737 1.00 0.00 N ATOM 216 CA GLU A 17 1.362 -5.215 -2.304 1.00 0.00 C ATOM 217 C GLU A 17 1.835 -6.401 -1.468 1.00 0.00 C ATOM 218 O GLU A 17 2.828 -7.051 -1.798 1.00 0.00 O ATOM 219 CB GLU A 17 1.496 -3.923 -1.497 1.00 0.00 C ATOM 220 CG GLU A 17 0.791 -2.734 -2.129 1.00 0.00 C ATOM 221 CD GLU A 17 1.536 -2.185 -3.329 1.00 0.00 C ATOM 222 OE1 GLU A 17 2.780 -2.294 -3.357 1.00 0.00 O ATOM 223 OE2 GLU A 17 0.875 -1.646 -4.242 1.00 0.00 O ATOM 0 H GLU A 17 -0.697 -4.820 -2.247 1.00 0.00 H new ATOM 0 HA GLU A 17 1.989 -5.146 -3.193 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.092 -4.085 -0.498 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.553 -3.687 -1.379 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.212 -3.031 -2.434 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.678 -1.946 -1.385 1.00 0.00 H new ATOM 230 N CYS A 18 1.117 -6.677 -0.385 1.00 0.00 N ATOM 231 CA CYS A 18 1.462 -7.783 0.500 1.00 0.00 C ATOM 232 C CYS A 18 0.414 -8.890 0.422 1.00 0.00 C ATOM 233 O CYS A 18 0.748 -10.071 0.337 1.00 0.00 O ATOM 234 CB CYS A 18 1.592 -7.289 1.942 1.00 0.00 C ATOM 235 SG CYS A 18 0.146 -6.355 2.541 1.00 0.00 S ATOM 0 H CYS A 18 0.292 -6.150 -0.099 1.00 0.00 H new ATOM 0 HA CYS A 18 2.420 -8.190 0.175 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.754 -8.146 2.595 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.477 -6.657 2.020 1.00 0.00 H new ATOM 240 N GLY A 19 -0.856 -8.497 0.451 1.00 0.00 N ATOM 241 CA GLY A 19 -1.934 -9.467 0.383 1.00 0.00 C ATOM 242 C GLY A 19 -2.966 -9.264 1.474 1.00 0.00 C ATOM 243 O GLY A 19 -3.988 -9.950 1.508 1.00 0.00 O ATOM 0 H GLY A 19 -1.158 -7.525 0.520 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.420 -9.398 -0.590 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.520 -10.472 0.461 1.00 0.00 H new ATOM 247 N LYS A 20 -2.700 -8.320 2.370 1.00 0.00 N ATOM 248 CA LYS A 20 -3.613 -8.028 3.468 1.00 0.00 C ATOM 249 C LYS A 20 -5.016 -7.735 2.947 1.00 0.00 C ATOM 250 O LYS A 20 -5.266 -7.793 1.742 1.00 0.00 O ATOM 251 CB LYS A 20 -3.101 -6.836 4.281 1.00 0.00 C ATOM 252 CG LYS A 20 -1.980 -7.192 5.242 1.00 0.00 C ATOM 253 CD LYS A 20 -2.519 -7.598 6.603 1.00 0.00 C ATOM 254 CE LYS A 20 -2.972 -6.389 7.407 1.00 0.00 C ATOM 255 NZ LYS A 20 -3.349 -6.758 8.799 1.00 0.00 N ATOM 0 H LYS A 20 -1.859 -7.744 2.357 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.660 -8.907 4.111 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.750 -6.064 3.596 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.930 -6.409 4.845 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.389 -8.008 4.826 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.311 -6.339 5.354 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.356 -8.285 6.474 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.748 -8.135 7.155 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.172 -5.649 7.432 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.823 -5.922 6.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.652 -5.907 9.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.129 -7.445 8.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.529 -7.180 9.280 1.00 0.00 H new ATOM 269 N VAL A 21 -5.929 -7.420 3.860 1.00 0.00 N ATOM 270 CA VAL A 21 -7.306 -7.116 3.491 1.00 0.00 C ATOM 271 C VAL A 21 -7.916 -6.090 4.440 1.00 0.00 C ATOM 272 O VAL A 21 -7.511 -5.982 5.598 1.00 0.00 O ATOM 273 CB VAL A 21 -8.181 -8.384 3.493 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.195 -9.025 2.114 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.689 -9.368 4.543 1.00 0.00 C ATOM 0 H VAL A 21 -5.740 -7.369 4.861 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.279 -6.703 2.483 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.203 -8.100 3.745 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.818 -9.919 2.135 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.598 -8.319 1.388 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.179 -9.297 1.829 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.318 -10.258 4.531 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.659 -9.649 4.324 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.737 -8.903 5.528 1.00 0.00 H new ATOM 285 N PHE A 22 -8.892 -5.338 3.942 1.00 0.00 N ATOM 286 CA PHE A 22 -9.558 -4.319 4.746 1.00 0.00 C ATOM 287 C PHE A 22 -11.002 -4.127 4.292 1.00 0.00 C ATOM 288 O PHE A 22 -11.286 -4.070 3.096 1.00 0.00 O ATOM 289 CB PHE A 22 -8.801 -2.992 4.654 1.00 0.00 C ATOM 290 CG PHE A 22 -7.317 -3.134 4.834 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.546 -3.764 3.870 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.692 -2.638 5.967 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.180 -3.897 4.033 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.327 -2.767 6.135 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.570 -3.397 5.167 1.00 0.00 C ATOM 0 H PHE A 22 -9.239 -5.415 2.986 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.563 -4.655 5.783 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.999 -2.537 3.684 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.187 -2.310 5.411 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.018 -4.156 2.981 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.279 -2.145 6.728 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.590 -4.391 3.275 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.852 -2.376 7.023 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.503 -3.499 5.296 1.00 0.00 H new ATOM 305 N SER A 23 -11.911 -4.028 5.257 1.00 0.00 N ATOM 306 CA SER A 23 -13.326 -3.847 4.958 1.00 0.00 C ATOM 307 C SER A 23 -13.584 -2.464 4.366 1.00 0.00 C ATOM 308 O SER A 23 -14.397 -2.309 3.456 1.00 0.00 O ATOM 309 CB SER A 23 -14.165 -4.036 6.224 1.00 0.00 C ATOM 310 OG SER A 23 -14.221 -5.402 6.599 1.00 0.00 O ATOM 0 H SER A 23 -11.692 -4.070 6.252 1.00 0.00 H new ATOM 0 HA SER A 23 -13.615 -4.598 4.223 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.739 -3.449 7.038 1.00 0.00 H new ATOM 0 HB3 SER A 23 -15.174 -3.660 6.055 1.00 0.00 H new ATOM 0 HG SER A 23 -14.761 -5.496 7.411 1.00 0.00 H new ATOM 316 N ARG A 24 -12.884 -1.463 4.891 1.00 0.00 N ATOM 317 CA ARG A 24 -13.037 -0.093 4.416 1.00 0.00 C ATOM 318 C ARG A 24 -11.832 0.330 3.580 1.00 0.00 C ATOM 319 O ARG A 24 -10.689 0.212 4.018 1.00 0.00 O ATOM 320 CB ARG A 24 -13.213 0.862 5.598 1.00 0.00 C ATOM 321 CG ARG A 24 -14.663 1.072 6.000 1.00 0.00 C ATOM 322 CD ARG A 24 -14.778 1.978 7.217 1.00 0.00 C ATOM 323 NE ARG A 24 -15.957 1.667 8.021 1.00 0.00 N ATOM 324 CZ ARG A 24 -16.192 2.200 9.215 1.00 0.00 C ATOM 325 NH1 ARG A 24 -15.335 3.064 9.740 1.00 0.00 N ATOM 326 NH2 ARG A 24 -17.288 1.867 9.886 1.00 0.00 N ATOM 0 H ARG A 24 -12.206 -1.575 5.645 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.926 -0.049 3.787 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.660 0.474 6.453 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.772 1.826 5.344 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.213 1.509 5.167 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.125 0.109 6.217 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.883 1.876 7.831 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.825 3.017 6.892 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.636 1.005 7.646 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.492 3.322 9.227 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.519 3.471 10.657 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.949 1.202 9.485 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.469 2.276 10.803 1.00 0.00 H new ATOM 340 N ASN A 25 -12.099 0.823 2.375 1.00 0.00 N ATOM 341 CA ASN A 25 -11.037 1.263 1.478 1.00 0.00 C ATOM 342 C ASN A 25 -10.146 2.300 2.156 1.00 0.00 C ATOM 343 O ASN A 25 -8.927 2.293 1.986 1.00 0.00 O ATOM 344 CB ASN A 25 -11.633 1.847 0.196 1.00 0.00 C ATOM 345 CG ASN A 25 -12.486 0.843 -0.555 1.00 0.00 C ATOM 346 OD1 ASN A 25 -13.711 0.838 -0.432 1.00 0.00 O ATOM 347 ND2 ASN A 25 -11.841 -0.014 -1.337 1.00 0.00 N ATOM 0 H ASN A 25 -13.041 0.928 1.998 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.427 0.396 1.225 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -12.237 2.719 0.444 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.827 2.192 -0.452 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.362 -0.713 -1.866 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.824 0.027 -1.409 1.00 0.00 H new ATOM 354 N SER A 26 -10.764 3.191 2.925 1.00 0.00 N ATOM 355 CA SER A 26 -10.029 4.236 3.626 1.00 0.00 C ATOM 356 C SER A 26 -9.055 3.633 4.634 1.00 0.00 C ATOM 357 O SER A 26 -8.145 4.308 5.114 1.00 0.00 O ATOM 358 CB SER A 26 -10.998 5.180 4.340 1.00 0.00 C ATOM 359 OG SER A 26 -11.800 5.887 3.410 1.00 0.00 O ATOM 0 H SER A 26 -11.772 3.210 3.078 1.00 0.00 H new ATOM 0 HA SER A 26 -9.459 4.801 2.888 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.636 4.609 5.015 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.438 5.886 4.952 1.00 0.00 H new ATOM 0 HG SER A 26 -12.412 6.482 3.892 1.00 0.00 H new ATOM 365 N GLN A 27 -9.253 2.357 4.948 1.00 0.00 N ATOM 366 CA GLN A 27 -8.394 1.662 5.899 1.00 0.00 C ATOM 367 C GLN A 27 -7.266 0.930 5.179 1.00 0.00 C ATOM 368 O GLN A 27 -6.187 0.726 5.738 1.00 0.00 O ATOM 369 CB GLN A 27 -9.211 0.672 6.729 1.00 0.00 C ATOM 370 CG GLN A 27 -10.218 1.338 7.653 1.00 0.00 C ATOM 371 CD GLN A 27 -9.640 1.646 9.021 1.00 0.00 C ATOM 372 OE1 GLN A 27 -8.505 2.108 9.138 1.00 0.00 O ATOM 373 NE2 GLN A 27 -10.421 1.392 10.064 1.00 0.00 N ATOM 0 H GLN A 27 -10.001 1.783 4.558 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.955 2.406 6.564 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.739 -0.004 6.057 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.531 0.063 7.325 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.570 2.262 7.195 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.086 0.688 7.767 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.355 1.009 9.920 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.087 1.580 11.009 1.00 0.00 H new ATOM 382 N LEU A 28 -7.521 0.537 3.936 1.00 0.00 N ATOM 383 CA LEU A 28 -6.528 -0.173 3.138 1.00 0.00 C ATOM 384 C LEU A 28 -5.542 0.802 2.502 1.00 0.00 C ATOM 385 O LEU A 28 -4.332 0.577 2.519 1.00 0.00 O ATOM 386 CB LEU A 28 -7.215 -1.003 2.052 1.00 0.00 C ATOM 387 CG LEU A 28 -6.386 -1.285 0.798 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.336 -2.348 1.081 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.287 -1.715 -0.350 1.00 0.00 C ATOM 0 H LEU A 28 -8.408 0.698 3.459 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.975 -0.840 3.800 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.515 -1.956 2.487 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.128 -0.488 1.752 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.875 -0.367 0.508 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.756 -2.536 0.178 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.672 -2.002 1.873 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.826 -3.269 1.395 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.681 -1.912 -1.234 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.825 -2.621 -0.070 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.001 -0.921 -0.569 1.00 0.00 H new ATOM 401 N SER A 29 -6.069 1.887 1.943 1.00 0.00 N ATOM 402 CA SER A 29 -5.236 2.897 1.299 1.00 0.00 C ATOM 403 C SER A 29 -4.171 3.415 2.261 1.00 0.00 C ATOM 404 O SER A 29 -3.008 3.572 1.889 1.00 0.00 O ATOM 405 CB SER A 29 -6.098 4.058 0.801 1.00 0.00 C ATOM 406 OG SER A 29 -5.338 4.955 0.011 1.00 0.00 O ATOM 0 H SER A 29 -7.069 2.089 1.923 1.00 0.00 H new ATOM 0 HA SER A 29 -4.738 2.433 0.448 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.932 3.671 0.216 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.524 4.589 1.652 1.00 0.00 H new ATOM 0 HG SER A 29 -5.912 5.687 -0.296 1.00 0.00 H new ATOM 412 N GLN A 30 -4.577 3.679 3.498 1.00 0.00 N ATOM 413 CA GLN A 30 -3.659 4.180 4.514 1.00 0.00 C ATOM 414 C GLN A 30 -2.581 3.149 4.830 1.00 0.00 C ATOM 415 O GLN A 30 -1.560 3.469 5.440 1.00 0.00 O ATOM 416 CB GLN A 30 -4.423 4.544 5.788 1.00 0.00 C ATOM 417 CG GLN A 30 -5.050 3.347 6.484 1.00 0.00 C ATOM 418 CD GLN A 30 -5.583 3.686 7.862 1.00 0.00 C ATOM 419 OE1 GLN A 30 -4.865 3.597 8.858 1.00 0.00 O ATOM 420 NE2 GLN A 30 -6.851 4.078 7.926 1.00 0.00 N ATOM 0 H GLN A 30 -5.536 3.554 3.821 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.176 5.075 4.121 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.743 5.041 6.480 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.206 5.261 5.540 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.863 2.959 5.870 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.309 2.553 6.571 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.410 4.138 7.075 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.265 4.319 8.826 1.00 0.00 H new ATOM 429 N HIS A 31 -2.814 1.909 4.411 1.00 0.00 N ATOM 430 CA HIS A 31 -1.863 0.829 4.650 1.00 0.00 C ATOM 431 C HIS A 31 -0.924 0.659 3.459 1.00 0.00 C ATOM 432 O HIS A 31 0.289 0.536 3.626 1.00 0.00 O ATOM 433 CB HIS A 31 -2.603 -0.481 4.922 1.00 0.00 C ATOM 434 CG HIS A 31 -1.756 -1.700 4.721 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.822 -2.127 5.640 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.708 -2.586 3.699 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.234 -3.222 5.191 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.754 -3.522 4.015 1.00 0.00 N ATOM 0 H HIS A 31 -3.653 1.627 3.904 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.268 1.089 5.526 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.976 -0.472 5.946 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.472 -0.541 4.267 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.617 -1.669 6.528 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.308 -2.561 2.802 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.540 -3.777 5.700 1.00 0.00 H new ATOM 446 N GLN A 32 -1.495 0.653 2.258 1.00 0.00 N ATOM 447 CA GLN A 32 -0.709 0.497 1.040 1.00 0.00 C ATOM 448 C GLN A 32 0.405 1.536 0.974 1.00 0.00 C ATOM 449 O GLN A 32 1.494 1.265 0.466 1.00 0.00 O ATOM 450 CB GLN A 32 -1.608 0.617 -0.191 1.00 0.00 C ATOM 451 CG GLN A 32 -2.527 -0.578 -0.392 1.00 0.00 C ATOM 452 CD GLN A 32 -3.096 -0.647 -1.795 1.00 0.00 C ATOM 453 OE1 GLN A 32 -2.881 0.252 -2.610 1.00 0.00 O ATOM 454 NE2 GLN A 32 -3.827 -1.716 -2.086 1.00 0.00 N ATOM 0 H GLN A 32 -2.498 0.754 2.103 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.256 -0.494 1.055 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.213 1.519 -0.102 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.984 0.738 -1.076 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.976 -1.495 -0.182 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.346 -0.527 0.326 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.980 -2.437 -1.381 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.236 -1.817 -3.015 1.00 0.00 H new ATOM 463 N LYS A 33 0.127 2.729 1.490 1.00 0.00 N ATOM 464 CA LYS A 33 1.105 3.810 1.491 1.00 0.00 C ATOM 465 C LYS A 33 2.454 3.323 2.010 1.00 0.00 C ATOM 466 O LYS A 33 3.486 3.949 1.765 1.00 0.00 O ATOM 467 CB LYS A 33 0.607 4.975 2.350 1.00 0.00 C ATOM 468 CG LYS A 33 0.506 4.641 3.828 1.00 0.00 C ATOM 469 CD LYS A 33 -0.266 5.706 4.589 1.00 0.00 C ATOM 470 CE LYS A 33 0.503 7.017 4.647 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.399 8.179 4.877 1.00 0.00 N ATOM 0 H LYS A 33 -0.769 2.971 1.913 1.00 0.00 H new ATOM 0 HA LYS A 33 1.232 4.152 0.464 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.280 5.823 2.223 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.373 5.289 1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.014 3.676 3.951 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.507 4.545 4.249 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.231 5.870 4.109 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.468 5.357 5.601 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.244 6.969 5.445 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.049 7.160 3.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.163 9.053 4.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.090 8.241 4.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.901 8.056 5.780 1.00 0.00 H new ATOM 485 N ILE A 34 2.439 2.203 2.724 1.00 0.00 N ATOM 486 CA ILE A 34 3.662 1.631 3.274 1.00 0.00 C ATOM 487 C ILE A 34 4.532 1.033 2.174 1.00 0.00 C ATOM 488 O ILE A 34 5.760 1.102 2.232 1.00 0.00 O ATOM 489 CB ILE A 34 3.354 0.543 4.320 1.00 0.00 C ATOM 490 CG1 ILE A 34 2.961 -0.763 3.627 1.00 0.00 C ATOM 491 CG2 ILE A 34 2.249 1.006 5.257 1.00 0.00 C ATOM 492 CD1 ILE A 34 2.682 -1.897 4.589 1.00 0.00 C ATOM 0 H ILE A 34 1.593 1.673 2.935 1.00 0.00 H new ATOM 0 HA ILE A 34 4.202 2.445 3.758 1.00 0.00 H new ATOM 0 HB ILE A 34 4.252 0.363 4.911 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.075 -0.589 3.017 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.761 -1.061 2.949 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.043 0.226 5.990 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.565 1.914 5.772 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.346 1.211 4.682 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.409 -2.791 4.028 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.574 -2.099 5.182 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.861 -1.619 5.250 1.00 0.00 H new ATOM 504 N HIS A 35 3.887 0.445 1.171 1.00 0.00 N ATOM 505 CA HIS A 35 4.602 -0.164 0.055 1.00 0.00 C ATOM 506 C HIS A 35 4.960 0.882 -0.996 1.00 0.00 C ATOM 507 O HIS A 35 5.139 0.561 -2.172 1.00 0.00 O ATOM 508 CB HIS A 35 3.757 -1.270 -0.576 1.00 0.00 C ATOM 509 CG HIS A 35 3.246 -2.272 0.413 1.00 0.00 C ATOM 510 ND1 HIS A 35 4.046 -3.236 0.990 1.00 0.00 N ATOM 511 CD2 HIS A 35 2.008 -2.456 0.928 1.00 0.00 C ATOM 512 CE1 HIS A 35 3.322 -3.970 1.816 1.00 0.00 C ATOM 513 NE2 HIS A 35 2.081 -3.517 1.797 1.00 0.00 N ATOM 0 H HIS A 35 2.871 0.377 1.108 1.00 0.00 H new ATOM 0 HA HIS A 35 5.525 -0.597 0.440 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.911 -0.819 -1.094 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.353 -1.786 -1.329 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.042 -3.362 0.807 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.126 -1.876 0.698 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.683 -4.799 2.406 1.00 0.00 H new ATOM 521 N THR A 36 5.064 2.136 -0.566 1.00 0.00 N ATOM 522 CA THR A 36 5.398 3.229 -1.470 1.00 0.00 C ATOM 523 C THR A 36 6.889 3.543 -1.425 1.00 0.00 C ATOM 524 O THR A 36 7.459 3.745 -0.353 1.00 0.00 O ATOM 525 CB THR A 36 4.606 4.504 -1.127 1.00 0.00 C ATOM 526 OG1 THR A 36 5.004 4.998 0.157 1.00 0.00 O ATOM 527 CG2 THR A 36 3.110 4.228 -1.128 1.00 0.00 C ATOM 0 H THR A 36 4.922 2.419 0.403 1.00 0.00 H new ATOM 0 HA THR A 36 5.128 2.902 -2.474 1.00 0.00 H new ATOM 0 HB THR A 36 4.822 5.255 -1.887 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.239 4.973 0.769 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.571 5.143 -0.883 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.805 3.880 -2.115 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.881 3.462 -0.387 1.00 0.00 H new ATOM 535 N GLY A 37 7.517 3.583 -2.596 1.00 0.00 N ATOM 536 CA GLY A 37 8.937 3.874 -2.667 1.00 0.00 C ATOM 537 C GLY A 37 9.780 2.823 -1.971 1.00 0.00 C ATOM 538 O GLY A 37 9.612 2.576 -0.778 1.00 0.00 O ATOM 0 H GLY A 37 7.068 3.419 -3.497 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.239 3.944 -3.712 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.128 4.847 -2.215 1.00 0.00 H new ATOM 542 N GLU A 38 10.686 2.203 -2.720 1.00 0.00 N ATOM 543 CA GLU A 38 11.556 1.171 -2.167 1.00 0.00 C ATOM 544 C GLU A 38 12.581 0.712 -3.200 1.00 0.00 C ATOM 545 O GLU A 38 12.224 0.183 -4.254 1.00 0.00 O ATOM 546 CB GLU A 38 10.727 -0.023 -1.689 1.00 0.00 C ATOM 547 CG GLU A 38 11.478 -0.945 -0.743 1.00 0.00 C ATOM 548 CD GLU A 38 11.955 -0.234 0.508 1.00 0.00 C ATOM 549 OE1 GLU A 38 12.975 0.483 0.432 1.00 0.00 O ATOM 550 OE2 GLU A 38 11.308 -0.394 1.564 1.00 0.00 O ATOM 0 H GLU A 38 10.837 2.397 -3.710 1.00 0.00 H new ATOM 0 HA GLU A 38 12.089 1.598 -1.317 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.831 0.344 -1.190 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.397 -0.596 -2.556 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.830 -1.775 -0.460 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.335 -1.373 -1.263 1.00 0.00 H new ATOM 557 N LYS A 39 13.856 0.919 -2.892 1.00 0.00 N ATOM 558 CA LYS A 39 14.935 0.526 -3.791 1.00 0.00 C ATOM 559 C LYS A 39 15.375 -0.908 -3.520 1.00 0.00 C ATOM 560 O LYS A 39 15.381 -1.376 -2.381 1.00 0.00 O ATOM 561 CB LYS A 39 16.126 1.475 -3.637 1.00 0.00 C ATOM 562 CG LYS A 39 16.749 1.448 -2.252 1.00 0.00 C ATOM 563 CD LYS A 39 17.849 0.404 -2.156 1.00 0.00 C ATOM 564 CE LYS A 39 19.179 0.947 -2.655 1.00 0.00 C ATOM 565 NZ LYS A 39 19.660 2.085 -1.824 1.00 0.00 N ATOM 0 H LYS A 39 14.168 1.357 -2.026 1.00 0.00 H new ATOM 0 HA LYS A 39 14.562 0.585 -4.813 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.886 1.214 -4.373 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.802 2.491 -3.861 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.157 2.431 -2.016 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.979 1.236 -1.510 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.953 0.078 -1.121 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.571 -0.473 -2.740 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.923 0.150 -2.646 1.00 0.00 H new ATOM 0 HE3 LYS A 39 19.073 1.272 -3.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.686 2.197 -1.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 19.178 2.958 -2.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 19.452 1.896 -0.823 1.00 0.00 H new ATOM 579 N PRO A 40 15.755 -1.624 -4.589 1.00 0.00 N ATOM 580 CA PRO A 40 16.207 -3.015 -4.490 1.00 0.00 C ATOM 581 C PRO A 40 17.563 -3.138 -3.803 1.00 0.00 C ATOM 582 O PRO A 40 17.729 -3.925 -2.872 1.00 0.00 O ATOM 583 CB PRO A 40 16.305 -3.461 -5.951 1.00 0.00 C ATOM 584 CG PRO A 40 16.524 -2.203 -6.717 1.00 0.00 C ATOM 585 CD PRO A 40 15.774 -1.131 -5.976 1.00 0.00 C ATOM 0 HA PRO A 40 15.529 -3.621 -3.889 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.127 -4.161 -6.097 1.00 0.00 H new ATOM 0 HB3 PRO A 40 15.395 -3.967 -6.272 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.586 -1.964 -6.780 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.158 -2.300 -7.739 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.274 -0.165 -6.052 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.766 -1.000 -6.370 1.00 0.00 H new ATOM 593 N SER A 41 18.530 -2.354 -4.270 1.00 0.00 N ATOM 594 CA SER A 41 19.873 -2.377 -3.703 1.00 0.00 C ATOM 595 C SER A 41 20.617 -3.642 -4.119 1.00 0.00 C ATOM 596 O SER A 41 21.344 -4.238 -3.325 1.00 0.00 O ATOM 597 CB SER A 41 19.807 -2.289 -2.177 1.00 0.00 C ATOM 598 OG SER A 41 20.958 -1.651 -1.652 1.00 0.00 O ATOM 0 H SER A 41 18.408 -1.695 -5.039 1.00 0.00 H new ATOM 0 HA SER A 41 20.417 -1.514 -4.086 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.915 -1.738 -1.880 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.718 -3.290 -1.756 1.00 0.00 H new ATOM 0 HG SER A 41 20.890 -1.606 -0.675 1.00 0.00 H new ATOM 604 N GLY A 42 20.428 -4.047 -5.371 1.00 0.00 N ATOM 605 CA GLY A 42 21.087 -5.239 -5.873 1.00 0.00 C ATOM 606 C GLY A 42 22.067 -4.935 -6.988 1.00 0.00 C ATOM 607 O GLY A 42 22.580 -3.821 -7.106 1.00 0.00 O ATOM 0 H GLY A 42 19.830 -3.571 -6.047 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.614 -5.731 -5.055 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.335 -5.940 -6.236 1.00 0.00 H new ATOM 611 N PRO A 43 22.342 -5.941 -7.831 1.00 0.00 N ATOM 612 CA PRO A 43 23.270 -5.799 -8.957 1.00 0.00 C ATOM 613 C PRO A 43 22.715 -4.900 -10.056 1.00 0.00 C ATOM 614 O PRO A 43 21.762 -5.262 -10.745 1.00 0.00 O ATOM 615 CB PRO A 43 23.428 -7.233 -9.468 1.00 0.00 C ATOM 616 CG PRO A 43 22.175 -7.924 -9.054 1.00 0.00 C ATOM 617 CD PRO A 43 21.767 -7.294 -7.751 1.00 0.00 C ATOM 0 HA PRO A 43 24.208 -5.333 -8.656 1.00 0.00 H new ATOM 0 HB2 PRO A 43 23.553 -7.256 -10.551 1.00 0.00 H new ATOM 0 HB3 PRO A 43 24.306 -7.713 -9.035 1.00 0.00 H new ATOM 0 HG2 PRO A 43 21.396 -7.804 -9.807 1.00 0.00 H new ATOM 0 HG3 PRO A 43 22.341 -8.995 -8.935 1.00 0.00 H new ATOM 0 HD2 PRO A 43 20.683 -7.264 -7.641 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.159 -7.847 -6.897 1.00 0.00 H new ATOM 625 N SER A 44 23.319 -3.727 -10.215 1.00 0.00 N ATOM 626 CA SER A 44 22.883 -2.774 -11.229 1.00 0.00 C ATOM 627 C SER A 44 23.662 -2.967 -12.527 1.00 0.00 C ATOM 628 O SER A 44 24.528 -3.837 -12.620 1.00 0.00 O ATOM 629 CB SER A 44 23.061 -1.341 -10.723 1.00 0.00 C ATOM 630 OG SER A 44 24.420 -1.070 -10.426 1.00 0.00 O ATOM 0 H SER A 44 24.112 -3.414 -9.655 1.00 0.00 H new ATOM 0 HA SER A 44 21.827 -2.953 -11.429 1.00 0.00 H new ATOM 0 HB2 SER A 44 22.703 -0.639 -11.476 1.00 0.00 H new ATOM 0 HB3 SER A 44 22.453 -1.189 -9.831 1.00 0.00 H new ATOM 0 HG SER A 44 24.507 -0.148 -10.106 1.00 0.00 H new ATOM 636 N SER A 45 23.346 -2.149 -13.526 1.00 0.00 N ATOM 637 CA SER A 45 24.012 -2.232 -14.820 1.00 0.00 C ATOM 638 C SER A 45 25.402 -1.605 -14.757 1.00 0.00 C ATOM 639 O SER A 45 25.545 -0.383 -14.752 1.00 0.00 O ATOM 640 CB SER A 45 23.175 -1.534 -15.894 1.00 0.00 C ATOM 641 OG SER A 45 23.907 -1.390 -17.099 1.00 0.00 O ATOM 0 H SER A 45 22.633 -1.422 -13.464 1.00 0.00 H new ATOM 0 HA SER A 45 24.118 -3.285 -15.079 1.00 0.00 H new ATOM 0 HB2 SER A 45 22.268 -2.108 -16.083 1.00 0.00 H new ATOM 0 HB3 SER A 45 22.863 -0.553 -15.535 1.00 0.00 H new ATOM 0 HG SER A 45 23.349 -0.943 -17.769 1.00 0.00 H new ATOM 647 N GLY A 46 26.425 -2.454 -14.708 1.00 0.00 N ATOM 648 CA GLY A 46 27.791 -1.966 -14.646 1.00 0.00 C ATOM 649 C GLY A 46 28.739 -2.786 -15.498 1.00 0.00 C ATOM 650 O GLY A 46 29.167 -2.308 -16.547 1.00 0.00 O ATOM 0 H GLY A 46 26.332 -3.470 -14.710 1.00 0.00 H new ATOM 0 HA2 GLY A 46 27.818 -0.927 -14.975 1.00 0.00 H new ATOM 0 HA3 GLY A 46 28.132 -1.981 -13.611 1.00 0.00 H new TER 654 GLY A 46 HETATM 655 ZN ZN A 201 0.153 -4.156 2.255 1.00 0.00 ZN