USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 356 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 17 CYS SG : rot -73:sc= -1.26! USER MOD Set 1.2: A 34 CYS SG : rot -131:sc= 0.11! USER MOD Set 2.1: A 12 THR OG1 : rot -160:sc= 0.777 USER MOD Set 2.2: A 14 LYS NZ :NH3+ -161:sc= 0.986 (180deg=0.656) USER MOD Set 3.1: A 6 CYS SG : rot -65:sc= 1.97 USER MOD Set 3.2: A 13 CYS SG : rot -0:sc= 2.25 USER MOD Set 3.3: A 27 CYS SG : rot 175:sc= 1.28 USER MOD Set 3.4: A 33 CYS SG : rot 79:sc= 0.0733! USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 165:sc=-0.00868 (180deg=-0.206) USER MOD Single : A 7 ASN : amide:sc= -0.0107 X(o=-0.011,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= -0.0598 (180deg=-0.29) USER MOD Single : A 10 LYS NZ :NH3+ -140:sc= -0.0984 (180deg=-0.512) USER MOD Single : A 15 ASN : amide:sc= -0.111 K(o=-0.11,f=-1.5!) USER MOD Single : A 16 ASN : amide:sc= -0.0162 X(o=-0.016,f=-0.089) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -3.02! C(o=-3!,f=-3!) USER MOD Single : A 28 GLN : amide:sc= -0.0809 X(o=-0.081,f=-0.12) USER MOD Single : A 29 LYS NZ :NH3+ -151:sc=-0.00584 (180deg=-0.192) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 169:sc= 1.27 (180deg=1.13) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.477! C(o=-0.48!,f=-4.1!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 10.645 -10.896 -1.263 1.00 0.00 N ATOM 2 CA PHE A 1 9.684 -11.505 -0.317 1.00 0.00 C ATOM 3 C PHE A 1 8.488 -10.590 -0.084 1.00 0.00 C ATOM 4 O PHE A 1 7.351 -10.979 -0.353 1.00 0.00 O ATOM 5 CB PHE A 1 10.376 -11.818 1.016 1.00 0.00 C ATOM 6 CG PHE A 1 9.485 -12.494 2.020 1.00 0.00 C ATOM 7 CD1 PHE A 1 9.289 -13.864 1.980 1.00 0.00 C ATOM 8 CD2 PHE A 1 8.844 -11.759 3.007 1.00 0.00 C ATOM 9 CE1 PHE A 1 8.472 -14.489 2.901 1.00 0.00 C ATOM 10 CE2 PHE A 1 8.025 -12.379 3.931 1.00 0.00 C ATOM 11 CZ PHE A 1 7.839 -13.746 3.878 1.00 0.00 C ATOM 0 H1 PHE A 1 11.449 -11.540 -1.403 1.00 0.00 H new ATOM 0 H2 PHE A 1 10.174 -10.726 -2.175 1.00 0.00 H new ATOM 0 H3 PHE A 1 10.988 -9.993 -0.877 1.00 0.00 H new ATOM 0 HA PHE A 1 9.321 -12.434 -0.757 1.00 0.00 H new ATOM 0 HB2 PHE A 1 11.240 -12.454 0.825 1.00 0.00 H new ATOM 0 HB3 PHE A 1 10.752 -10.890 1.446 1.00 0.00 H new ATOM 0 HD1 PHE A 1 9.781 -14.451 1.219 1.00 0.00 H new ATOM 0 HD2 PHE A 1 8.987 -10.690 3.054 1.00 0.00 H new ATOM 0 HE1 PHE A 1 8.328 -15.558 2.857 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.531 -11.795 4.694 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.200 -14.233 4.599 1.00 0.00 H new ATOM 21 N PHE A 2 8.751 -9.374 0.401 1.00 0.00 N ATOM 22 CA PHE A 2 7.688 -8.432 0.753 1.00 0.00 C ATOM 23 C PHE A 2 6.692 -8.248 -0.385 1.00 0.00 C ATOM 24 O PHE A 2 5.507 -8.549 -0.235 1.00 0.00 O ATOM 25 CB PHE A 2 8.270 -7.072 1.150 1.00 0.00 C ATOM 26 CG PHE A 2 9.048 -7.091 2.435 1.00 0.00 C ATOM 27 CD1 PHE A 2 8.469 -7.556 3.605 1.00 0.00 C ATOM 28 CD2 PHE A 2 10.353 -6.632 2.477 1.00 0.00 C ATOM 29 CE1 PHE A 2 9.179 -7.565 4.790 1.00 0.00 C ATOM 30 CE2 PHE A 2 11.068 -6.640 3.658 1.00 0.00 C ATOM 31 CZ PHE A 2 10.481 -7.106 4.816 1.00 0.00 C ATOM 0 H PHE A 2 9.694 -9.019 0.559 1.00 0.00 H new ATOM 0 HA PHE A 2 7.159 -8.859 1.605 1.00 0.00 H new ATOM 0 HB2 PHE A 2 8.920 -6.719 0.349 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.456 -6.353 1.241 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.451 -7.916 3.590 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.818 -6.263 1.575 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.716 -7.931 5.695 1.00 0.00 H new ATOM 0 HE2 PHE A 2 12.087 -6.282 3.675 1.00 0.00 H new ATOM 0 HZ PHE A 2 11.039 -7.112 5.741 1.00 0.00 H new ATOM 41 N ASP A 3 7.163 -7.780 -1.532 1.00 0.00 N ATOM 42 CA ASP A 3 6.253 -7.499 -2.628 1.00 0.00 C ATOM 43 C ASP A 3 6.046 -8.702 -3.526 1.00 0.00 C ATOM 44 O ASP A 3 5.302 -8.633 -4.504 1.00 0.00 O ATOM 45 CB ASP A 3 6.687 -6.294 -3.449 1.00 0.00 C ATOM 46 CG ASP A 3 7.962 -6.526 -4.241 1.00 0.00 C ATOM 47 OD1 ASP A 3 9.061 -6.463 -3.649 1.00 0.00 O ATOM 48 OD2 ASP A 3 7.877 -6.769 -5.463 1.00 0.00 O ATOM 0 H ASP A 3 8.147 -7.591 -1.724 1.00 0.00 H new ATOM 0 HA ASP A 3 5.297 -7.258 -2.163 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.885 -6.026 -4.137 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.833 -5.444 -2.782 1.00 0.00 H new ATOM 53 N GLU A 4 6.680 -9.808 -3.186 1.00 0.00 N ATOM 54 CA GLU A 4 6.359 -11.067 -3.832 1.00 0.00 C ATOM 55 C GLU A 4 4.974 -11.471 -3.362 1.00 0.00 C ATOM 56 O GLU A 4 4.107 -11.840 -4.155 1.00 0.00 O ATOM 57 CB GLU A 4 7.394 -12.144 -3.482 1.00 0.00 C ATOM 58 CG GLU A 4 7.090 -13.515 -4.073 1.00 0.00 C ATOM 59 CD GLU A 4 7.069 -13.513 -5.588 1.00 0.00 C ATOM 60 OE1 GLU A 4 8.156 -13.561 -6.201 1.00 0.00 O ATOM 61 OE2 GLU A 4 5.973 -13.474 -6.171 1.00 0.00 O ATOM 0 H GLU A 4 7.411 -9.862 -2.476 1.00 0.00 H new ATOM 0 HA GLU A 4 6.378 -10.956 -4.916 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.374 -11.819 -3.832 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.457 -12.234 -2.397 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.838 -14.228 -3.726 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.125 -13.859 -3.702 1.00 0.00 H new ATOM 68 N LYS A 5 4.766 -11.340 -2.057 1.00 0.00 N ATOM 69 CA LYS A 5 3.461 -11.547 -1.471 1.00 0.00 C ATOM 70 C LYS A 5 2.507 -10.445 -1.920 1.00 0.00 C ATOM 71 O LYS A 5 1.335 -10.703 -2.153 1.00 0.00 O ATOM 72 CB LYS A 5 3.560 -11.585 0.058 1.00 0.00 C ATOM 73 CG LYS A 5 2.217 -11.755 0.757 1.00 0.00 C ATOM 74 CD LYS A 5 1.500 -13.025 0.312 1.00 0.00 C ATOM 75 CE LYS A 5 2.199 -14.280 0.813 1.00 0.00 C ATOM 76 NZ LYS A 5 2.142 -14.393 2.294 1.00 0.00 N ATOM 0 H LYS A 5 5.493 -11.090 -1.387 1.00 0.00 H new ATOM 0 HA LYS A 5 3.071 -12.506 -1.811 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.217 -12.404 0.350 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.026 -10.663 0.406 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.371 -11.784 1.836 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.587 -10.890 0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.474 -13.010 0.680 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.448 -13.049 -0.776 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.735 -15.158 0.364 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.240 -14.269 0.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.394 -15.361 2.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.812 -13.721 2.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.179 -14.176 2.622 1.00 0.00 H new ATOM 90 N CYS A 6 3.022 -9.223 -2.066 1.00 0.00 N ATOM 91 CA CYS A 6 2.204 -8.090 -2.496 1.00 0.00 C ATOM 92 C CYS A 6 1.549 -8.398 -3.844 1.00 0.00 C ATOM 93 O CYS A 6 0.333 -8.237 -4.017 1.00 0.00 O ATOM 94 CB CYS A 6 3.080 -6.832 -2.608 1.00 0.00 C ATOM 95 SG CYS A 6 2.180 -5.299 -2.916 1.00 0.00 S ATOM 0 H CYS A 6 4.001 -8.994 -1.893 1.00 0.00 H new ATOM 0 HA CYS A 6 1.421 -7.914 -1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.650 -6.722 -1.686 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.801 -6.980 -3.412 1.00 0.00 H new ATOM 0 HG CYS A 6 1.616 -5.355 -4.086 1.00 0.00 H new ATOM 101 N ASN A 7 2.364 -8.871 -4.783 1.00 0.00 N ATOM 102 CA ASN A 7 1.899 -9.196 -6.128 1.00 0.00 C ATOM 103 C ASN A 7 0.814 -10.268 -6.082 1.00 0.00 C ATOM 104 O ASN A 7 -0.255 -10.112 -6.672 1.00 0.00 O ATOM 105 CB ASN A 7 3.065 -9.697 -6.982 1.00 0.00 C ATOM 106 CG ASN A 7 2.733 -9.716 -8.465 1.00 0.00 C ATOM 107 OD1 ASN A 7 2.978 -8.743 -9.182 1.00 0.00 O ATOM 108 ND2 ASN A 7 2.174 -10.818 -8.939 1.00 0.00 N ATOM 0 H ASN A 7 3.359 -9.039 -4.635 1.00 0.00 H new ATOM 0 HA ASN A 7 1.484 -8.290 -6.569 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.933 -9.060 -6.815 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.341 -10.702 -6.662 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.931 -10.882 -9.928 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.986 -11.603 -8.316 1.00 0.00 H new ATOM 115 N LYS A 8 1.102 -11.353 -5.368 1.00 0.00 N ATOM 116 CA LYS A 8 0.187 -12.473 -5.249 1.00 0.00 C ATOM 117 C LYS A 8 -1.112 -12.050 -4.570 1.00 0.00 C ATOM 118 O LYS A 8 -2.207 -12.407 -5.007 1.00 0.00 O ATOM 119 CB LYS A 8 0.846 -13.578 -4.423 1.00 0.00 C ATOM 120 CG LYS A 8 2.193 -14.044 -4.950 1.00 0.00 C ATOM 121 CD LYS A 8 2.069 -14.725 -6.300 1.00 0.00 C ATOM 122 CE LYS A 8 3.426 -15.169 -6.823 1.00 0.00 C ATOM 123 NZ LYS A 8 4.108 -16.106 -5.893 1.00 0.00 N ATOM 0 H LYS A 8 1.977 -11.476 -4.858 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.046 -12.835 -6.250 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.974 -13.222 -3.401 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.172 -14.433 -4.381 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.865 -13.190 -5.035 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.643 -14.734 -4.236 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.410 -15.589 -6.214 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.608 -14.042 -7.013 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.300 -15.650 -7.793 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.056 -14.294 -6.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.914 -16.551 -6.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.449 -15.583 -5.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.439 -16.841 -5.588 1.00 0.00 H new ATOM 137 N LEU A 9 -0.970 -11.278 -3.503 1.00 0.00 N ATOM 138 CA LEU A 9 -2.074 -10.885 -2.654 1.00 0.00 C ATOM 139 C LEU A 9 -2.859 -9.711 -3.244 1.00 0.00 C ATOM 140 O LEU A 9 -3.814 -9.219 -2.637 1.00 0.00 O ATOM 141 CB LEU A 9 -1.490 -10.520 -1.304 1.00 0.00 C ATOM 142 CG LEU A 9 -2.466 -10.264 -0.176 1.00 0.00 C ATOM 143 CD1 LEU A 9 -3.204 -11.538 0.208 1.00 0.00 C ATOM 144 CD2 LEU A 9 -1.692 -9.710 0.991 1.00 0.00 C ATOM 0 H LEU A 9 -0.070 -10.904 -3.202 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.784 -11.707 -2.563 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.821 -11.324 -0.996 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.878 -9.627 -1.431 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.223 -9.547 -0.493 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.899 -11.325 1.021 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.757 -11.912 -0.654 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.486 -12.291 0.533 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.373 -9.516 1.820 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.937 -10.432 1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.205 -8.780 0.696 1.00 0.00 H new ATOM 156 N LYS A 10 -2.431 -9.260 -4.423 1.00 0.00 N ATOM 157 CA LYS A 10 -3.171 -8.268 -5.205 1.00 0.00 C ATOM 158 C LYS A 10 -3.103 -6.889 -4.562 1.00 0.00 C ATOM 159 O LYS A 10 -4.105 -6.180 -4.473 1.00 0.00 O ATOM 160 CB LYS A 10 -4.637 -8.699 -5.366 1.00 0.00 C ATOM 161 CG LYS A 10 -4.815 -10.051 -6.042 1.00 0.00 C ATOM 162 CD LYS A 10 -4.450 -9.996 -7.515 1.00 0.00 C ATOM 163 CE LYS A 10 -5.422 -9.125 -8.294 1.00 0.00 C ATOM 164 NZ LYS A 10 -6.826 -9.597 -8.147 1.00 0.00 N ATOM 0 H LYS A 10 -1.564 -9.570 -4.862 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.705 -8.207 -6.188 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.105 -8.732 -4.382 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.166 -7.942 -5.946 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.193 -10.793 -5.541 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.849 -10.377 -5.936 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.439 -9.605 -7.627 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.450 -11.004 -7.929 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.346 -8.095 -7.946 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.146 -9.126 -9.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.316 -9.520 -9.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.828 -10.589 -7.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.317 -9.012 -7.441 1.00 0.00 H new ATOM 178 N GLY A 11 -1.915 -6.515 -4.117 1.00 0.00 N ATOM 179 CA GLY A 11 -1.714 -5.196 -3.556 1.00 0.00 C ATOM 180 C GLY A 11 -0.595 -4.464 -4.262 1.00 0.00 C ATOM 181 O GLY A 11 0.133 -5.061 -5.057 1.00 0.00 O ATOM 0 H GLY A 11 -1.082 -7.104 -4.134 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.636 -4.620 -3.636 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.483 -5.281 -2.494 1.00 0.00 H new ATOM 185 N THR A 12 -0.447 -3.180 -3.981 1.00 0.00 N ATOM 186 CA THR A 12 0.625 -2.393 -4.562 1.00 0.00 C ATOM 187 C THR A 12 1.382 -1.625 -3.482 1.00 0.00 C ATOM 188 O THR A 12 0.773 -1.035 -2.585 1.00 0.00 O ATOM 189 CB THR A 12 0.077 -1.414 -5.613 1.00 0.00 C ATOM 190 OG1 THR A 12 -1.197 -0.905 -5.191 1.00 0.00 O ATOM 191 CG2 THR A 12 -0.058 -2.088 -6.970 1.00 0.00 C ATOM 0 H THR A 12 -1.059 -2.660 -3.352 1.00 0.00 H new ATOM 0 HA THR A 12 1.315 -3.081 -5.051 1.00 0.00 H new ATOM 0 HB THR A 12 0.782 -0.589 -5.710 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.681 -0.550 -5.966 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.448 -1.373 -7.694 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.919 -2.442 -7.299 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.742 -2.933 -6.890 1.00 0.00 H new ATOM 199 N CYS A 13 2.708 -1.641 -3.558 1.00 0.00 N ATOM 200 CA CYS A 13 3.524 -0.955 -2.567 1.00 0.00 C ATOM 201 C CYS A 13 3.606 0.524 -2.897 1.00 0.00 C ATOM 202 O CYS A 13 4.197 0.917 -3.902 1.00 0.00 O ATOM 203 CB CYS A 13 4.935 -1.546 -2.492 1.00 0.00 C ATOM 204 SG CYS A 13 4.982 -3.350 -2.596 1.00 0.00 S ATOM 0 H CYS A 13 3.236 -2.117 -4.289 1.00 0.00 H new ATOM 0 HA CYS A 13 3.049 -1.089 -1.595 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.536 -1.130 -3.301 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.399 -1.234 -1.557 1.00 0.00 H new ATOM 0 HG CYS A 13 3.771 -3.810 -2.710 1.00 0.00 H new ATOM 210 N LYS A 14 2.994 1.333 -2.057 1.00 0.00 N ATOM 211 CA LYS A 14 3.026 2.769 -2.224 1.00 0.00 C ATOM 212 C LYS A 14 3.329 3.424 -0.888 1.00 0.00 C ATOM 213 O LYS A 14 3.430 2.734 0.128 1.00 0.00 O ATOM 214 CB LYS A 14 1.705 3.283 -2.803 1.00 0.00 C ATOM 215 CG LYS A 14 0.483 2.905 -1.983 1.00 0.00 C ATOM 216 CD LYS A 14 -0.797 3.446 -2.603 1.00 0.00 C ATOM 217 CE LYS A 14 -1.128 2.758 -3.918 1.00 0.00 C ATOM 218 NZ LYS A 14 -1.499 1.331 -3.722 1.00 0.00 N ATOM 0 H LYS A 14 2.464 1.015 -1.245 1.00 0.00 H new ATOM 0 HA LYS A 14 3.813 3.028 -2.932 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.754 4.369 -2.884 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.587 2.893 -3.814 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.419 1.820 -1.903 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.590 3.293 -0.970 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.623 3.311 -1.905 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.694 4.518 -2.771 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.950 3.283 -4.405 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.269 2.821 -4.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.404 0.821 -4.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.870 0.903 -3.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.484 1.270 -3.392 1.00 0.00 H new ATOM 232 N ASN A 15 3.494 4.729 -0.877 1.00 0.00 N ATOM 233 CA ASN A 15 3.826 5.423 0.349 1.00 0.00 C ATOM 234 C ASN A 15 2.575 5.681 1.182 1.00 0.00 C ATOM 235 O ASN A 15 2.503 5.292 2.351 1.00 0.00 O ATOM 236 CB ASN A 15 4.543 6.731 0.039 1.00 0.00 C ATOM 237 CG ASN A 15 6.010 6.534 -0.280 1.00 0.00 C ATOM 238 OD1 ASN A 15 6.649 5.601 0.205 1.00 0.00 O ATOM 239 ND2 ASN A 15 6.561 7.420 -1.094 1.00 0.00 N ATOM 0 H ASN A 15 3.404 5.328 -1.698 1.00 0.00 H new ATOM 0 HA ASN A 15 4.495 4.790 0.932 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.054 7.217 -0.805 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.448 7.403 0.892 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.548 7.343 -1.339 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.999 8.180 -1.476 1.00 0.00 H new ATOM 246 N ASN A 16 1.584 6.320 0.574 1.00 0.00 N ATOM 247 CA ASN A 16 0.338 6.628 1.268 1.00 0.00 C ATOM 248 C ASN A 16 -0.814 5.864 0.630 1.00 0.00 C ATOM 249 O ASN A 16 -0.862 5.704 -0.590 1.00 0.00 O ATOM 250 CB ASN A 16 0.057 8.135 1.228 1.00 0.00 C ATOM 251 CG ASN A 16 -0.343 8.626 -0.150 1.00 0.00 C ATOM 252 OD1 ASN A 16 -1.525 8.676 -0.484 1.00 0.00 O ATOM 253 ND2 ASN A 16 0.637 8.983 -0.964 1.00 0.00 N ATOM 0 H ASN A 16 1.617 6.635 -0.396 1.00 0.00 H new ATOM 0 HA ASN A 16 0.435 6.323 2.310 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.737 8.370 1.936 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.946 8.674 1.556 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.423 9.314 -1.905 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.606 8.928 -0.651 1.00 0.00 H new ATOM 260 N CYS A 17 -1.738 5.394 1.452 1.00 0.00 N ATOM 261 CA CYS A 17 -2.857 4.603 0.966 1.00 0.00 C ATOM 262 C CYS A 17 -3.888 5.492 0.276 1.00 0.00 C ATOM 263 O CYS A 17 -4.262 6.547 0.789 1.00 0.00 O ATOM 264 CB CYS A 17 -3.501 3.840 2.125 1.00 0.00 C ATOM 265 SG CYS A 17 -2.342 2.820 3.063 1.00 0.00 S ATOM 0 H CYS A 17 -1.735 5.547 2.460 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.484 3.886 0.235 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.971 4.554 2.801 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.294 3.204 1.732 1.00 0.00 H new ATOM 0 HG CYS A 17 -2.014 1.777 2.360 1.00 0.00 H new ATOM 271 N GLY A 18 -4.324 5.059 -0.895 1.00 0.00 N ATOM 272 CA GLY A 18 -5.294 5.800 -1.670 1.00 0.00 C ATOM 273 C GLY A 18 -6.718 5.400 -1.345 1.00 0.00 C ATOM 274 O GLY A 18 -6.989 4.909 -0.246 1.00 0.00 O ATOM 0 H GLY A 18 -4.016 4.189 -1.330 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.167 6.866 -1.483 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.107 5.638 -2.732 1.00 0.00 H new ATOM 278 N LYS A 19 -7.619 5.644 -2.298 1.00 0.00 N ATOM 279 CA LYS A 19 -9.049 5.348 -2.154 1.00 0.00 C ATOM 280 C LYS A 19 -9.307 4.003 -1.475 1.00 0.00 C ATOM 281 O LYS A 19 -9.065 2.946 -2.058 1.00 0.00 O ATOM 282 CB LYS A 19 -9.727 5.351 -3.532 1.00 0.00 C ATOM 283 CG LYS A 19 -9.063 4.411 -4.536 1.00 0.00 C ATOM 284 CD LYS A 19 -9.981 4.046 -5.694 1.00 0.00 C ATOM 285 CE LYS A 19 -11.220 3.300 -5.217 1.00 0.00 C ATOM 286 NZ LYS A 19 -12.087 2.875 -6.348 1.00 0.00 N ATOM 0 H LYS A 19 -7.377 6.056 -3.199 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.469 6.128 -1.518 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.773 5.066 -3.415 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.716 6.365 -3.932 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.161 4.882 -4.927 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.751 3.501 -4.024 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.282 4.952 -6.220 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.437 3.429 -6.409 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.917 2.424 -4.644 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.791 3.939 -4.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.918 2.371 -5.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.398 3.712 -6.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.552 2.244 -6.978 1.00 0.00 H new ATOM 300 N ASN A 20 -9.805 4.069 -0.240 1.00 0.00 N ATOM 301 CA ASN A 20 -10.160 2.883 0.540 1.00 0.00 C ATOM 302 C ASN A 20 -9.081 1.805 0.428 1.00 0.00 C ATOM 303 O ASN A 20 -9.334 0.694 -0.032 1.00 0.00 O ATOM 304 CB ASN A 20 -11.524 2.343 0.086 1.00 0.00 C ATOM 305 CG ASN A 20 -12.102 1.285 1.017 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.835 0.397 0.579 1.00 0.00 O ATOM 307 ND2 ASN A 20 -11.804 1.381 2.304 1.00 0.00 N ATOM 0 H ASN A 20 -9.974 4.948 0.249 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.230 3.169 1.589 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -12.227 3.173 0.011 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.423 1.920 -0.913 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.185 0.706 2.967 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.193 2.130 2.632 1.00 0.00 H new ATOM 314 N GLU A 21 -7.864 2.160 0.803 1.00 0.00 N ATOM 315 CA GLU A 21 -6.768 1.204 0.817 1.00 0.00 C ATOM 316 C GLU A 21 -6.356 0.865 2.242 1.00 0.00 C ATOM 317 O GLU A 21 -6.360 1.729 3.122 1.00 0.00 O ATOM 318 CB GLU A 21 -5.563 1.744 0.038 1.00 0.00 C ATOM 319 CG GLU A 21 -5.731 1.680 -1.470 1.00 0.00 C ATOM 320 CD GLU A 21 -4.427 1.830 -2.221 1.00 0.00 C ATOM 321 OE1 GLU A 21 -4.010 2.971 -2.489 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.816 0.799 -2.562 1.00 0.00 O ATOM 0 H GLU A 21 -7.609 3.101 1.102 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.119 0.293 0.332 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.386 2.779 0.331 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.676 1.177 0.320 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.190 0.728 -1.738 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.418 2.465 -1.786 1.00 0.00 H new ATOM 329 N GLU A 22 -5.997 -0.390 2.461 1.00 0.00 N ATOM 330 CA GLU A 22 -5.557 -0.841 3.774 1.00 0.00 C ATOM 331 C GLU A 22 -4.058 -1.126 3.756 1.00 0.00 C ATOM 332 O GLU A 22 -3.512 -1.549 2.732 1.00 0.00 O ATOM 333 CB GLU A 22 -6.328 -2.097 4.202 1.00 0.00 C ATOM 334 CG GLU A 22 -6.089 -3.316 3.318 1.00 0.00 C ATOM 335 CD GLU A 22 -6.760 -4.572 3.849 1.00 0.00 C ATOM 336 OE1 GLU A 22 -7.659 -4.456 4.711 1.00 0.00 O ATOM 337 OE2 GLU A 22 -6.382 -5.684 3.414 1.00 0.00 O ATOM 0 H GLU A 22 -6.001 -1.117 1.745 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.759 -0.050 4.496 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.051 -2.347 5.226 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.394 -1.870 4.206 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.460 -3.109 2.314 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.017 -3.492 3.232 1.00 0.00 H new ATOM 344 N LEU A 23 -3.394 -0.882 4.878 1.00 0.00 N ATOM 345 CA LEU A 23 -1.968 -1.142 4.982 1.00 0.00 C ATOM 346 C LEU A 23 -1.756 -2.536 5.544 1.00 0.00 C ATOM 347 O LEU A 23 -2.143 -2.832 6.678 1.00 0.00 O ATOM 348 CB LEU A 23 -1.284 -0.098 5.863 1.00 0.00 C ATOM 349 CG LEU A 23 0.154 0.257 5.463 1.00 0.00 C ATOM 350 CD1 LEU A 23 0.218 0.590 3.984 1.00 0.00 C ATOM 351 CD2 LEU A 23 0.658 1.427 6.294 1.00 0.00 C ATOM 0 H LEU A 23 -3.820 -0.506 5.725 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.522 -1.078 3.990 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.883 0.813 5.850 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.279 -0.461 6.891 1.00 0.00 H new ATOM 0 HG LEU A 23 0.795 -0.604 5.654 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.243 0.840 3.711 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.112 -0.271 3.403 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.431 1.440 3.774 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.679 1.669 6.000 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.018 2.294 6.128 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.638 1.158 7.350 1.00 0.00 H new ATOM 363 N ILE A 24 -1.157 -3.393 4.742 1.00 0.00 N ATOM 364 CA ILE A 24 -1.125 -4.817 5.042 1.00 0.00 C ATOM 365 C ILE A 24 0.295 -5.306 5.307 1.00 0.00 C ATOM 366 O ILE A 24 0.496 -6.324 5.964 1.00 0.00 O ATOM 367 CB ILE A 24 -1.772 -5.610 3.880 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.803 -5.796 2.716 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.997 -4.865 3.395 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.181 -7.172 2.664 1.00 0.00 C ATOM 0 H ILE A 24 -0.685 -3.132 3.877 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.697 -4.987 5.954 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.044 -6.597 4.252 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.331 -5.609 1.781 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.011 -5.051 2.790 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.458 -5.417 2.576 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.710 -4.766 4.213 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.706 -3.874 3.046 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.496 -7.233 1.812 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.375 -7.355 3.584 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.965 -7.922 2.559 1.00 0.00 H new ATOM 382 N ALA A 25 1.277 -4.578 4.803 1.00 0.00 N ATOM 383 CA ALA A 25 2.670 -4.956 4.978 1.00 0.00 C ATOM 384 C ALA A 25 3.567 -3.759 4.777 1.00 0.00 C ATOM 385 O ALA A 25 3.163 -2.765 4.179 1.00 0.00 O ATOM 386 CB ALA A 25 3.055 -6.073 4.018 1.00 0.00 C ATOM 0 H ALA A 25 1.136 -3.721 4.269 1.00 0.00 H new ATOM 0 HA ALA A 25 2.798 -5.324 5.996 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.102 -6.338 4.169 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.429 -6.946 4.206 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.910 -5.737 2.991 1.00 0.00 H new ATOM 392 N LEU A 26 4.776 -3.865 5.276 1.00 0.00 N ATOM 393 CA LEU A 26 5.743 -2.796 5.183 1.00 0.00 C ATOM 394 C LEU A 26 6.933 -3.250 4.342 1.00 0.00 C ATOM 395 O LEU A 26 7.608 -4.227 4.676 1.00 0.00 O ATOM 396 CB LEU A 26 6.170 -2.383 6.589 1.00 0.00 C ATOM 397 CG LEU A 26 5.075 -1.712 7.435 1.00 0.00 C ATOM 398 CD1 LEU A 26 5.556 -1.509 8.862 1.00 0.00 C ATOM 399 CD2 LEU A 26 4.654 -0.376 6.830 1.00 0.00 C ATOM 0 H LEU A 26 5.118 -4.696 5.759 1.00 0.00 H new ATOM 0 HA LEU A 26 5.302 -1.929 4.692 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.525 -3.267 7.118 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.015 -1.699 6.509 1.00 0.00 H new ATOM 0 HG LEU A 26 4.208 -2.372 7.444 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.769 -1.033 9.447 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.803 -2.474 9.304 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.442 -0.874 8.861 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.879 0.076 7.449 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.516 0.290 6.784 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.266 -0.538 5.824 1.00 0.00 H new ATOM 411 N CYS A 27 7.173 -2.539 3.254 1.00 0.00 N ATOM 412 CA CYS A 27 8.151 -2.943 2.253 1.00 0.00 C ATOM 413 C CYS A 27 9.448 -2.156 2.403 1.00 0.00 C ATOM 414 O CYS A 27 9.567 -1.294 3.274 1.00 0.00 O ATOM 415 CB CYS A 27 7.555 -2.724 0.859 1.00 0.00 C ATOM 416 SG CYS A 27 6.129 -3.778 0.501 1.00 0.00 S ATOM 0 H CYS A 27 6.696 -1.664 3.037 1.00 0.00 H new ATOM 0 HA CYS A 27 8.387 -3.998 2.393 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.257 -1.680 0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.327 -2.907 0.111 1.00 0.00 H new ATOM 0 HG CYS A 27 5.623 -3.447 -0.650 1.00 0.00 H new ATOM 422 N GLN A 28 10.420 -2.458 1.554 1.00 0.00 N ATOM 423 CA GLN A 28 11.683 -1.740 1.568 1.00 0.00 C ATOM 424 C GLN A 28 11.565 -0.459 0.757 1.00 0.00 C ATOM 425 O GLN A 28 10.558 -0.239 0.081 1.00 0.00 O ATOM 426 CB GLN A 28 12.812 -2.604 1.013 1.00 0.00 C ATOM 427 CG GLN A 28 12.995 -3.921 1.748 1.00 0.00 C ATOM 428 CD GLN A 28 13.281 -3.726 3.222 1.00 0.00 C ATOM 429 OE1 GLN A 28 12.368 -3.691 4.045 1.00 0.00 O ATOM 430 NE2 GLN A 28 14.549 -3.591 3.565 1.00 0.00 N ATOM 0 H GLN A 28 10.357 -3.193 0.850 1.00 0.00 H new ATOM 0 HA GLN A 28 11.919 -1.491 2.603 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.615 -2.810 -0.039 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.744 -2.041 1.059 1.00 0.00 H new ATOM 0 HG2 GLN A 28 12.096 -4.526 1.632 1.00 0.00 H new ATOM 0 HG3 GLN A 28 13.814 -4.477 1.292 1.00 0.00 H new ATOM 0 HE21 GLN A 28 15.277 -3.626 2.851 1.00 0.00 H new ATOM 0 HE22 GLN A 28 14.801 -3.452 4.544 1.00 0.00 H new ATOM 439 N LYS A 29 12.598 0.378 0.833 1.00 0.00 N ATOM 440 CA LYS A 29 12.619 1.674 0.146 1.00 0.00 C ATOM 441 C LYS A 29 11.572 2.610 0.736 1.00 0.00 C ATOM 442 O LYS A 29 11.206 3.615 0.126 1.00 0.00 O ATOM 443 CB LYS A 29 12.368 1.499 -1.349 1.00 0.00 C ATOM 444 CG LYS A 29 13.386 0.615 -2.051 1.00 0.00 C ATOM 445 CD LYS A 29 12.995 0.352 -3.500 1.00 0.00 C ATOM 446 CE LYS A 29 11.637 -0.333 -3.606 1.00 0.00 C ATOM 447 NZ LYS A 29 11.583 -1.594 -2.820 1.00 0.00 N ATOM 0 H LYS A 29 13.443 0.181 1.370 1.00 0.00 H new ATOM 0 HA LYS A 29 13.607 2.112 0.288 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.374 1.074 -1.492 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.367 2.480 -1.823 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.366 1.091 -2.019 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.474 -0.333 -1.519 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.970 1.295 -4.046 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.754 -0.271 -3.974 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.861 0.346 -3.254 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.421 -0.549 -4.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.911 -2.252 -3.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.528 -2.029 -2.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.273 -1.385 -1.850 1.00 0.00 H new ATOM 461 N SER A 30 11.087 2.239 1.918 1.00 0.00 N ATOM 462 CA SER A 30 10.082 2.999 2.664 1.00 0.00 C ATOM 463 C SER A 30 8.670 2.791 2.103 1.00 0.00 C ATOM 464 O SER A 30 7.701 3.339 2.635 1.00 0.00 O ATOM 465 CB SER A 30 10.428 4.490 2.704 1.00 0.00 C ATOM 466 OG SER A 30 11.721 4.700 3.253 1.00 0.00 O ATOM 0 H SER A 30 11.385 1.388 2.394 1.00 0.00 H new ATOM 0 HA SER A 30 10.092 2.616 3.684 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.386 4.904 1.696 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.686 5.023 3.299 1.00 0.00 H new ATOM 0 HG SER A 30 11.919 5.660 3.266 1.00 0.00 H new ATOM 472 N LEU A 31 8.545 2.006 1.034 1.00 0.00 N ATOM 473 CA LEU A 31 7.238 1.643 0.512 1.00 0.00 C ATOM 474 C LEU A 31 6.553 0.665 1.452 1.00 0.00 C ATOM 475 O LEU A 31 7.207 0.006 2.250 1.00 0.00 O ATOM 476 CB LEU A 31 7.360 1.011 -0.883 1.00 0.00 C ATOM 477 CG LEU A 31 7.639 1.980 -2.038 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.465 2.924 -2.229 1.00 0.00 C ATOM 479 CD2 LEU A 31 8.920 2.769 -1.828 1.00 0.00 C ATOM 0 H LEU A 31 9.332 1.613 0.518 1.00 0.00 H new ATOM 0 HA LEU A 31 6.642 2.552 0.433 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.159 0.270 -0.856 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.436 0.475 -1.100 1.00 0.00 H new ATOM 0 HG LEU A 31 7.771 1.381 -2.939 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.677 3.606 -3.052 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.568 2.348 -2.457 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.306 3.496 -1.315 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.075 3.442 -2.672 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.843 3.351 -0.909 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.762 2.082 -1.752 1.00 0.00 H new ATOM 491 N LYS A 32 5.237 0.611 1.397 1.00 0.00 N ATOM 492 CA LYS A 32 4.494 -0.394 2.115 1.00 0.00 C ATOM 493 C LYS A 32 3.276 -0.833 1.314 1.00 0.00 C ATOM 494 O LYS A 32 2.793 -0.103 0.447 1.00 0.00 O ATOM 495 CB LYS A 32 4.114 0.129 3.493 1.00 0.00 C ATOM 496 CG LYS A 32 3.312 1.414 3.515 1.00 0.00 C ATOM 497 CD LYS A 32 4.196 2.654 3.407 1.00 0.00 C ATOM 498 CE LYS A 32 5.024 2.880 4.666 1.00 0.00 C ATOM 499 NZ LYS A 32 5.884 4.090 4.555 1.00 0.00 N ATOM 0 H LYS A 32 4.661 1.258 0.858 1.00 0.00 H new ATOM 0 HA LYS A 32 5.120 -1.276 2.254 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.542 -0.643 4.008 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.028 0.284 4.066 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.598 1.407 2.692 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.734 1.463 4.438 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.861 2.551 2.550 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.572 3.528 3.222 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.359 2.984 5.524 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.649 2.006 4.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.287 4.316 5.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.654 3.908 3.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.313 4.892 4.221 1.00 0.00 H new ATOM 513 N CYS A 33 2.787 -2.030 1.601 1.00 0.00 N ATOM 514 CA CYS A 33 1.782 -2.661 0.766 1.00 0.00 C ATOM 515 C CYS A 33 0.394 -2.134 1.084 1.00 0.00 C ATOM 516 O CYS A 33 -0.145 -2.377 2.167 1.00 0.00 O ATOM 517 CB CYS A 33 1.809 -4.177 0.948 1.00 0.00 C ATOM 518 SG CYS A 33 0.779 -5.079 -0.232 1.00 0.00 S ATOM 0 H CYS A 33 3.072 -2.584 2.409 1.00 0.00 H new ATOM 0 HA CYS A 33 2.016 -2.419 -0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.838 -4.525 0.857 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.480 -4.417 1.959 1.00 0.00 H new ATOM 0 HG CYS A 33 1.396 -5.160 -1.373 1.00 0.00 H new ATOM 524 N CYS A 34 -0.169 -1.407 0.135 1.00 0.00 N ATOM 525 CA CYS A 34 -1.534 -0.936 0.240 1.00 0.00 C ATOM 526 C CYS A 34 -2.412 -1.732 -0.713 1.00 0.00 C ATOM 527 O CYS A 34 -2.086 -1.883 -1.893 1.00 0.00 O ATOM 528 CB CYS A 34 -1.612 0.554 -0.091 1.00 0.00 C ATOM 529 SG CYS A 34 -0.511 1.593 0.897 1.00 0.00 S ATOM 0 H CYS A 34 0.306 -1.129 -0.724 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.885 -1.077 1.262 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.374 0.693 -1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.638 0.893 0.052 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.181 2.596 1.383 1.00 0.00 H new ATOM 535 N ARG A 35 -3.498 -2.274 -0.195 1.00 0.00 N ATOM 536 CA ARG A 35 -4.426 -3.031 -1.014 1.00 0.00 C ATOM 537 C ARG A 35 -5.703 -2.234 -1.211 1.00 0.00 C ATOM 538 O ARG A 35 -6.337 -1.815 -0.241 1.00 0.00 O ATOM 539 CB ARG A 35 -4.742 -4.379 -0.365 1.00 0.00 C ATOM 540 CG ARG A 35 -3.509 -5.215 -0.068 1.00 0.00 C ATOM 541 CD ARG A 35 -3.875 -6.494 0.663 1.00 0.00 C ATOM 542 NE ARG A 35 -4.452 -7.499 -0.225 1.00 0.00 N ATOM 543 CZ ARG A 35 -5.458 -8.298 0.123 1.00 0.00 C ATOM 544 NH1 ARG A 35 -6.048 -8.152 1.306 1.00 0.00 N ATOM 545 NH2 ARG A 35 -5.879 -9.233 -0.716 1.00 0.00 N ATOM 0 H ARG A 35 -3.759 -2.204 0.789 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.965 -3.217 -1.984 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.286 -4.207 0.564 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.403 -4.943 -1.022 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.999 -5.459 -1.000 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.810 -4.635 0.535 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.985 -6.904 1.140 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.585 -6.264 1.457 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.063 -7.594 -1.163 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.730 -7.427 1.949 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.819 -8.765 1.571 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.432 -9.340 -1.627 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.650 -9.846 -0.451 1.00 0.00 H new ATOM 559 N THR A 36 -6.062 -2.011 -2.462 1.00 0.00 N ATOM 560 CA THR A 36 -7.265 -1.268 -2.786 1.00 0.00 C ATOM 561 C THR A 36 -8.487 -2.156 -2.631 1.00 0.00 C ATOM 562 O THR A 36 -8.669 -3.130 -3.368 1.00 0.00 O ATOM 563 CB THR A 36 -7.195 -0.692 -4.210 1.00 0.00 C ATOM 564 OG1 THR A 36 -5.877 -0.168 -4.448 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.224 0.417 -4.399 1.00 0.00 C ATOM 0 H THR A 36 -5.535 -2.335 -3.273 1.00 0.00 H new ATOM 0 HA THR A 36 -7.346 -0.432 -2.091 1.00 0.00 H new ATOM 0 HB THR A 36 -7.413 -1.491 -4.919 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.830 0.198 -5.356 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.155 0.808 -5.414 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.224 0.018 -4.231 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.030 1.219 -3.687 1.00 0.00 H new ATOM 573 N ILE A 37 -9.301 -1.823 -1.645 1.00 0.00 N ATOM 574 CA ILE A 37 -10.477 -2.601 -1.313 1.00 0.00 C ATOM 575 C ILE A 37 -11.489 -2.552 -2.448 1.00 0.00 C ATOM 576 O ILE A 37 -11.792 -1.483 -2.983 1.00 0.00 O ATOM 577 CB ILE A 37 -11.129 -2.072 -0.025 1.00 0.00 C ATOM 578 CG1 ILE A 37 -10.072 -1.918 1.077 1.00 0.00 C ATOM 579 CG2 ILE A 37 -12.251 -2.995 0.415 1.00 0.00 C ATOM 580 CD1 ILE A 37 -9.364 -3.200 1.440 1.00 0.00 C ATOM 0 H ILE A 37 -9.163 -1.004 -1.052 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.163 -3.633 -1.158 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.560 -1.090 -0.221 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.331 -1.186 0.754 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.550 -1.515 1.970 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.703 -2.608 1.328 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -13.006 -3.049 -0.369 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.850 -3.991 0.603 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.634 -3.003 2.225 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -10.092 -3.929 1.796 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.854 -3.595 0.562 1.00 0.00 H new ATOM 592 N GLN A 38 -11.992 -3.714 -2.820 1.00 0.00 N ATOM 593 CA GLN A 38 -12.992 -3.810 -3.869 1.00 0.00 C ATOM 594 C GLN A 38 -14.351 -3.380 -3.329 1.00 0.00 C ATOM 595 O GLN A 38 -14.613 -3.521 -2.131 1.00 0.00 O ATOM 596 CB GLN A 38 -13.065 -5.243 -4.424 1.00 0.00 C ATOM 597 CG GLN A 38 -13.676 -6.268 -3.474 1.00 0.00 C ATOM 598 CD GLN A 38 -12.831 -6.536 -2.242 1.00 0.00 C ATOM 599 OE1 GLN A 38 -11.604 -6.441 -2.276 1.00 0.00 O ATOM 600 NE2 GLN A 38 -13.483 -6.860 -1.141 1.00 0.00 N ATOM 0 H GLN A 38 -11.724 -4.609 -2.410 1.00 0.00 H new ATOM 0 HA GLN A 38 -12.707 -3.145 -4.684 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -13.647 -5.231 -5.346 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -12.058 -5.567 -4.687 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -14.660 -5.919 -3.160 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -13.827 -7.204 -4.011 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -14.501 -6.929 -1.152 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -12.969 -7.042 -0.279 1.00 0.00 H new ATOM 609 N PRO A 39 -15.216 -2.824 -4.198 1.00 0.00 N ATOM 610 CA PRO A 39 -16.575 -2.423 -3.821 1.00 0.00 C ATOM 611 C PRO A 39 -17.307 -3.530 -3.069 1.00 0.00 C ATOM 612 O PRO A 39 -17.351 -4.675 -3.533 1.00 0.00 O ATOM 613 CB PRO A 39 -17.248 -2.147 -5.164 1.00 0.00 C ATOM 614 CG PRO A 39 -16.135 -1.748 -6.067 1.00 0.00 C ATOM 615 CD PRO A 39 -14.932 -2.529 -5.617 1.00 0.00 C ATOM 0 HA PRO A 39 -16.582 -1.566 -3.147 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -17.764 -3.031 -5.538 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -17.993 -1.356 -5.079 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -16.378 -1.970 -7.106 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -15.949 -0.676 -6.006 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -14.807 -3.442 -6.199 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -14.015 -1.951 -5.730 1.00 0.00 H new ATOM 623 N SER A 40 -17.868 -3.170 -1.912 1.00 0.00 N ATOM 624 CA SER A 40 -18.517 -4.109 -1.007 1.00 0.00 C ATOM 625 C SER A 40 -17.488 -4.996 -0.299 1.00 0.00 C ATOM 626 O SER A 40 -16.680 -5.681 -0.935 1.00 0.00 O ATOM 627 CB SER A 40 -19.560 -4.943 -1.742 1.00 0.00 C ATOM 628 OG SER A 40 -20.509 -4.106 -2.387 1.00 0.00 O ATOM 0 H SER A 40 -17.882 -2.206 -1.578 1.00 0.00 H new ATOM 0 HA SER A 40 -19.035 -3.533 -0.240 1.00 0.00 H new ATOM 0 HB2 SER A 40 -19.070 -5.580 -2.478 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.068 -5.602 -1.038 1.00 0.00 H new ATOM 0 HG SER A 40 -21.169 -4.659 -2.855 1.00 0.00 H new ATOM 634 N GLY A 41 -17.531 -4.959 1.030 1.00 0.00 N ATOM 635 CA GLY A 41 -16.540 -5.628 1.848 1.00 0.00 C ATOM 636 C GLY A 41 -16.529 -7.132 1.678 1.00 0.00 C ATOM 637 O GLY A 41 -17.528 -7.808 1.928 1.00 0.00 O ATOM 0 H GLY A 41 -18.250 -4.467 1.561 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -15.553 -5.236 1.602 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -16.725 -5.390 2.896 1.00 0.00 H new ATOM 641 N SER A 42 -15.390 -7.645 1.246 1.00 0.00 N ATOM 642 CA SER A 42 -15.178 -9.076 1.113 1.00 0.00 C ATOM 643 C SER A 42 -13.736 -9.397 1.477 1.00 0.00 C ATOM 644 O SER A 42 -12.824 -8.681 1.053 1.00 0.00 O ATOM 645 CB SER A 42 -15.468 -9.530 -0.318 1.00 0.00 C ATOM 646 OG SER A 42 -16.725 -9.048 -0.760 1.00 0.00 O ATOM 0 H SER A 42 -14.585 -7.080 0.977 1.00 0.00 H new ATOM 0 HA SER A 42 -15.856 -9.604 1.783 1.00 0.00 H new ATOM 0 HB2 SER A 42 -14.683 -9.171 -0.983 1.00 0.00 H new ATOM 0 HB3 SER A 42 -15.454 -10.619 -0.367 1.00 0.00 H new ATOM 0 HG SER A 42 -16.887 -9.350 -1.678 1.00 0.00 H new ATOM 652 N ILE A 43 -13.543 -10.441 2.284 1.00 0.00 N ATOM 653 CA ILE A 43 -12.210 -10.903 2.692 1.00 0.00 C ATOM 654 C ILE A 43 -11.568 -9.958 3.712 1.00 0.00 C ATOM 655 O ILE A 43 -11.098 -10.391 4.766 1.00 0.00 O ATOM 656 CB ILE A 43 -11.259 -11.064 1.481 1.00 0.00 C ATOM 657 CG1 ILE A 43 -11.870 -12.002 0.436 1.00 0.00 C ATOM 658 CG2 ILE A 43 -9.900 -11.583 1.931 1.00 0.00 C ATOM 659 CD1 ILE A 43 -11.029 -12.144 -0.814 1.00 0.00 C ATOM 0 H ILE A 43 -14.306 -10.993 2.675 1.00 0.00 H new ATOM 0 HA ILE A 43 -12.358 -11.878 3.156 1.00 0.00 H new ATOM 0 HB ILE A 43 -11.120 -10.084 1.025 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -12.012 -12.986 0.882 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -12.857 -11.631 0.160 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -9.246 -11.689 1.065 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -9.457 -10.879 2.636 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.023 -12.552 2.414 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -11.523 -12.823 -1.510 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -10.908 -11.168 -1.284 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.050 -12.544 -0.550 1.00 0.00 H new ATOM 671 N ILE A 44 -11.561 -8.673 3.390 1.00 0.00 N ATOM 672 CA ILE A 44 -10.923 -7.658 4.216 1.00 0.00 C ATOM 673 C ILE A 44 -11.595 -7.543 5.583 1.00 0.00 C ATOM 674 O ILE A 44 -12.704 -8.047 5.789 1.00 0.00 O ATOM 675 CB ILE A 44 -10.963 -6.279 3.527 1.00 0.00 C ATOM 676 CG1 ILE A 44 -12.393 -5.729 3.520 1.00 0.00 C ATOM 677 CG2 ILE A 44 -10.429 -6.399 2.102 1.00 0.00 C ATOM 678 CD1 ILE A 44 -12.465 -4.220 3.557 1.00 0.00 C ATOM 0 H ILE A 44 -11.999 -8.303 2.546 1.00 0.00 H new ATOM 0 HA ILE A 44 -9.888 -7.970 4.353 1.00 0.00 H new ATOM 0 HB ILE A 44 -10.332 -5.585 4.083 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -12.906 -6.086 2.627 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -12.931 -6.131 4.379 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -10.459 -5.422 1.619 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -9.401 -6.760 2.128 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -11.045 -7.101 1.540 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -13.509 -3.905 3.550 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -11.982 -3.855 4.463 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -11.956 -3.810 2.685 1.00 0.00 H new ATOM 690 N ASP A 45 -10.922 -6.876 6.508 1.00 0.00 N ATOM 691 CA ASP A 45 -11.468 -6.660 7.836 1.00 0.00 C ATOM 692 C ASP A 45 -12.120 -5.286 7.910 1.00 0.00 C ATOM 693 O ASP A 45 -13.277 -5.202 8.366 1.00 0.00 O ATOM 694 CB ASP A 45 -10.390 -6.822 8.922 1.00 0.00 C ATOM 695 CG ASP A 45 -9.453 -5.634 9.060 1.00 0.00 C ATOM 696 OD1 ASP A 45 -8.494 -5.522 8.268 1.00 0.00 O ATOM 697 OD2 ASP A 45 -9.651 -4.825 9.993 1.00 0.00 O ATOM 698 OXT ASP A 45 -11.497 -4.301 7.457 1.00 0.00 O ATOM 0 H ASP A 45 -9.996 -6.475 6.362 1.00 0.00 H new ATOM 0 HA ASP A 45 -12.227 -7.419 8.024 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -10.880 -6.996 9.880 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -9.799 -7.711 8.700 1.00 0.00 H new TER 703 ASP A 45