USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=16 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 180:sc= 0.575 USER MOD Set 1.2: A 34 CYS SG : rot -102:sc= -0.617 USER MOD Set 2.1: A 6 CYS SG : rot -49:sc= 0.105! USER MOD Set 2.2: A 13 CYS SG : rot -5:sc= 1.14 USER MOD Set 2.3: A 27 CYS SG : rot -154:sc= 0.645 USER MOD Set 2.4: A 33 CYS SG : rot 71:sc= -0.557! USER MOD Single : A 1 PHE N :NH3+ -169:sc= -0.0421 (180deg=-0.15) USER MOD Single : A 5 LYS NZ :NH3+ -166:sc= -0.0224 (180deg=-0.209) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.082) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -166:sc= -0.0328 (180deg=-0.237) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0238 USER MOD Single : A 14 LYS NZ :NH3+ -128:sc= -0.43 (180deg=-2.06!) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 16 ASN : amide:sc=-0.00432 X(o=-0.0043,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.807) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 28 GLN : amide:sc= -0.619! C(o=-0.62!,f=-4!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -44:sc= 0.294 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -35:sc= 0.00216 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 40 SER OG : rot 75:sc= 1.19 USER MOD Single : A 42 SER OG : rot 180:sc= 0.198 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 10.542 -11.551 -0.649 1.00 0.00 N ATOM 2 CA PHE A 1 9.243 -12.248 -0.534 1.00 0.00 C ATOM 3 C PHE A 1 8.146 -11.294 -0.057 1.00 0.00 C ATOM 4 O PHE A 1 6.961 -11.555 -0.272 1.00 0.00 O ATOM 5 CB PHE A 1 9.360 -13.437 0.427 1.00 0.00 C ATOM 6 CG PHE A 1 8.115 -14.278 0.506 1.00 0.00 C ATOM 7 CD1 PHE A 1 7.776 -15.135 -0.529 1.00 0.00 C ATOM 8 CD2 PHE A 1 7.281 -14.207 1.611 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.631 -15.904 -0.463 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.134 -14.974 1.680 1.00 0.00 C ATOM 11 CZ PHE A 1 5.809 -15.824 0.643 1.00 0.00 C ATOM 0 H1 PHE A 1 11.221 -12.162 -1.146 1.00 0.00 H new ATOM 0 H2 PHE A 1 10.416 -10.667 -1.183 1.00 0.00 H new ATOM 0 H3 PHE A 1 10.904 -11.333 0.301 1.00 0.00 H new ATOM 0 HA PHE A 1 8.970 -12.615 -1.523 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.193 -14.066 0.112 1.00 0.00 H new ATOM 0 HB3 PHE A 1 9.600 -13.065 1.423 1.00 0.00 H new ATOM 0 HD1 PHE A 1 8.415 -15.202 -1.397 1.00 0.00 H new ATOM 0 HD2 PHE A 1 7.531 -13.545 2.427 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.379 -16.568 -1.277 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.492 -14.908 2.546 1.00 0.00 H new ATOM 0 HZ PHE A 1 4.914 -16.425 0.696 1.00 0.00 H new ATOM 21 N PHE A 2 8.541 -10.184 0.569 1.00 0.00 N ATOM 22 CA PHE A 2 7.579 -9.197 1.068 1.00 0.00 C ATOM 23 C PHE A 2 6.580 -8.791 -0.010 1.00 0.00 C ATOM 24 O PHE A 2 5.373 -8.973 0.148 1.00 0.00 O ATOM 25 CB PHE A 2 8.293 -7.951 1.597 1.00 0.00 C ATOM 26 CG PHE A 2 8.970 -8.153 2.922 1.00 0.00 C ATOM 27 CD1 PHE A 2 8.220 -8.319 4.075 1.00 0.00 C ATOM 28 CD2 PHE A 2 10.351 -8.176 3.017 1.00 0.00 C ATOM 29 CE1 PHE A 2 8.834 -8.503 5.298 1.00 0.00 C ATOM 30 CE2 PHE A 2 10.972 -8.359 4.238 1.00 0.00 C ATOM 31 CZ PHE A 2 10.211 -8.525 5.380 1.00 0.00 C ATOM 0 H PHE A 2 9.517 -9.945 0.743 1.00 0.00 H new ATOM 0 HA PHE A 2 7.035 -9.671 1.885 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.036 -7.632 0.866 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.569 -7.141 1.690 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.142 -8.304 4.016 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.950 -8.050 2.127 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.237 -8.630 6.189 1.00 0.00 H new ATOM 0 HE2 PHE A 2 12.050 -8.372 4.300 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.694 -8.672 6.335 1.00 0.00 H new ATOM 41 N ASP A 3 7.074 -8.264 -1.119 1.00 0.00 N ATOM 42 CA ASP A 3 6.186 -7.822 -2.182 1.00 0.00 C ATOM 43 C ASP A 3 5.855 -8.952 -3.141 1.00 0.00 C ATOM 44 O ASP A 3 5.073 -8.781 -4.075 1.00 0.00 O ATOM 45 CB ASP A 3 6.753 -6.631 -2.943 1.00 0.00 C ATOM 46 CG ASP A 3 8.054 -6.953 -3.648 1.00 0.00 C ATOM 47 OD1 ASP A 3 9.099 -7.055 -2.969 1.00 0.00 O ATOM 48 OD2 ASP A 3 8.036 -7.117 -4.885 1.00 0.00 O ATOM 0 H ASP A 3 8.068 -8.133 -1.305 1.00 0.00 H new ATOM 0 HA ASP A 3 5.263 -7.501 -1.699 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.021 -6.292 -3.676 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.915 -5.806 -2.250 1.00 0.00 H new ATOM 53 N GLU A 4 6.437 -10.108 -2.898 1.00 0.00 N ATOM 54 CA GLU A 4 6.017 -11.312 -3.590 1.00 0.00 C ATOM 55 C GLU A 4 4.644 -11.689 -3.056 1.00 0.00 C ATOM 56 O GLU A 4 3.765 -12.152 -3.787 1.00 0.00 O ATOM 57 CB GLU A 4 7.013 -12.454 -3.365 1.00 0.00 C ATOM 58 CG GLU A 4 6.729 -13.692 -4.200 1.00 0.00 C ATOM 59 CD GLU A 4 6.960 -13.464 -5.680 1.00 0.00 C ATOM 60 OE1 GLU A 4 6.072 -12.895 -6.350 1.00 0.00 O ATOM 61 OE2 GLU A 4 8.036 -13.854 -6.181 1.00 0.00 O ATOM 0 H GLU A 4 7.197 -10.241 -2.231 1.00 0.00 H new ATOM 0 HA GLU A 4 5.977 -11.132 -4.664 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.018 -12.097 -3.592 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.003 -12.729 -2.310 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.365 -14.509 -3.859 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.697 -14.004 -4.041 1.00 0.00 H new ATOM 68 N LYS A 5 4.469 -11.448 -1.762 1.00 0.00 N ATOM 69 CA LYS A 5 3.182 -11.607 -1.121 1.00 0.00 C ATOM 70 C LYS A 5 2.269 -10.452 -1.525 1.00 0.00 C ATOM 71 O LYS A 5 1.061 -10.625 -1.661 1.00 0.00 O ATOM 72 CB LYS A 5 3.353 -11.657 0.399 1.00 0.00 C ATOM 73 CG LYS A 5 2.131 -12.171 1.144 1.00 0.00 C ATOM 74 CD LYS A 5 1.779 -13.590 0.719 1.00 0.00 C ATOM 75 CE LYS A 5 0.660 -14.168 1.568 1.00 0.00 C ATOM 76 NZ LYS A 5 1.073 -14.355 2.985 1.00 0.00 N ATOM 0 H LYS A 5 5.213 -11.139 -1.137 1.00 0.00 H new ATOM 0 HA LYS A 5 2.728 -12.545 -1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.205 -12.294 0.637 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.592 -10.657 0.760 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.320 -12.147 2.217 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.284 -11.512 0.955 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.479 -13.593 -0.329 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.662 -14.224 0.800 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.205 -13.506 1.527 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.348 -15.126 1.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.381 -14.960 3.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.010 -14.806 3.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.117 -13.430 3.459 1.00 0.00 H new ATOM 90 N CYS A 6 2.861 -9.277 -1.741 1.00 0.00 N ATOM 91 CA CYS A 6 2.114 -8.119 -2.229 1.00 0.00 C ATOM 92 C CYS A 6 1.440 -8.454 -3.559 1.00 0.00 C ATOM 93 O CYS A 6 0.273 -8.122 -3.786 1.00 0.00 O ATOM 94 CB CYS A 6 3.054 -6.915 -2.403 1.00 0.00 C ATOM 95 SG CYS A 6 2.250 -5.400 -2.977 1.00 0.00 S ATOM 0 H CYS A 6 3.854 -9.103 -1.586 1.00 0.00 H new ATOM 0 HA CYS A 6 1.347 -7.862 -1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.541 -6.712 -1.449 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.838 -7.184 -3.111 1.00 0.00 H new ATOM 0 HG CYS A 6 1.504 -5.668 -4.008 1.00 0.00 H new ATOM 101 N ASN A 7 2.188 -9.129 -4.425 1.00 0.00 N ATOM 102 CA ASN A 7 1.677 -9.577 -5.715 1.00 0.00 C ATOM 103 C ASN A 7 0.541 -10.569 -5.524 1.00 0.00 C ATOM 104 O ASN A 7 -0.474 -10.510 -6.215 1.00 0.00 O ATOM 105 CB ASN A 7 2.795 -10.242 -6.515 1.00 0.00 C ATOM 106 CG ASN A 7 2.357 -10.635 -7.914 1.00 0.00 C ATOM 107 OD1 ASN A 7 1.847 -11.734 -8.130 1.00 0.00 O ATOM 108 ND2 ASN A 7 2.561 -9.746 -8.872 1.00 0.00 N ATOM 0 H ASN A 7 3.162 -9.380 -4.254 1.00 0.00 H new ATOM 0 HA ASN A 7 1.304 -8.708 -6.257 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.644 -9.561 -6.582 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.139 -11.129 -5.983 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.292 -9.960 -9.832 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.987 -8.846 -8.650 1.00 0.00 H new ATOM 115 N LYS A 8 0.736 -11.475 -4.576 1.00 0.00 N ATOM 116 CA LYS A 8 -0.252 -12.510 -4.264 1.00 0.00 C ATOM 117 C LYS A 8 -1.592 -11.882 -3.861 1.00 0.00 C ATOM 118 O LYS A 8 -2.654 -12.344 -4.280 1.00 0.00 O ATOM 119 CB LYS A 8 0.288 -13.413 -3.145 1.00 0.00 C ATOM 120 CG LYS A 8 -0.304 -14.820 -3.111 1.00 0.00 C ATOM 121 CD LYS A 8 -1.731 -14.840 -2.586 1.00 0.00 C ATOM 122 CE LYS A 8 -2.284 -16.256 -2.540 1.00 0.00 C ATOM 123 NZ LYS A 8 -3.681 -16.295 -2.033 1.00 0.00 N ATOM 0 H LYS A 8 1.578 -11.517 -4.001 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.426 -13.114 -5.154 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.370 -13.492 -3.253 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.098 -12.931 -2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.284 -15.243 -4.115 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.319 -15.458 -2.484 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.759 -14.404 -1.587 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.363 -14.221 -3.222 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.249 -16.691 -3.539 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.650 -16.872 -1.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.018 -17.279 -2.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.712 -15.904 -1.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.292 -15.729 -2.656 1.00 0.00 H new ATOM 137 N LEU A 9 -1.537 -10.819 -3.060 1.00 0.00 N ATOM 138 CA LEU A 9 -2.749 -10.108 -2.647 1.00 0.00 C ATOM 139 C LEU A 9 -3.224 -9.157 -3.743 1.00 0.00 C ATOM 140 O LEU A 9 -4.336 -8.628 -3.682 1.00 0.00 O ATOM 141 CB LEU A 9 -2.520 -9.311 -1.351 1.00 0.00 C ATOM 142 CG LEU A 9 -2.559 -10.107 -0.037 1.00 0.00 C ATOM 143 CD1 LEU A 9 -3.873 -10.860 0.102 1.00 0.00 C ATOM 144 CD2 LEU A 9 -1.381 -11.062 0.063 1.00 0.00 C ATOM 0 H LEU A 9 -0.671 -10.431 -2.685 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.515 -10.862 -2.466 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.551 -8.817 -1.422 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.274 -8.526 -1.296 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.484 -9.394 0.784 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.876 -11.416 1.040 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.701 -10.151 0.097 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.985 -11.554 -0.731 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.436 -11.611 1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.411 -11.765 -0.770 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.450 -10.496 0.027 1.00 0.00 H new ATOM 156 N LYS A 10 -2.358 -8.947 -4.734 1.00 0.00 N ATOM 157 CA LYS A 10 -2.626 -8.044 -5.851 1.00 0.00 C ATOM 158 C LYS A 10 -2.706 -6.601 -5.376 1.00 0.00 C ATOM 159 O LYS A 10 -3.500 -5.804 -5.876 1.00 0.00 O ATOM 160 CB LYS A 10 -3.889 -8.444 -6.611 1.00 0.00 C ATOM 161 CG LYS A 10 -3.692 -9.675 -7.475 1.00 0.00 C ATOM 162 CD LYS A 10 -4.862 -9.877 -8.413 1.00 0.00 C ATOM 163 CE LYS A 10 -4.616 -11.016 -9.388 1.00 0.00 C ATOM 164 NZ LYS A 10 -3.494 -10.724 -10.320 1.00 0.00 N ATOM 0 H LYS A 10 -1.446 -9.401 -4.784 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.790 -8.126 -6.546 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.692 -8.631 -5.898 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.208 -7.612 -7.239 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.773 -9.574 -8.052 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.575 -10.553 -6.840 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.761 -10.084 -7.833 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.045 -8.957 -8.968 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.397 -11.927 -8.832 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.524 -11.204 -9.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.511 -11.404 -11.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.596 -9.759 -10.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.590 -10.805 -9.812 1.00 0.00 H new ATOM 178 N GLY A 11 -1.870 -6.279 -4.402 1.00 0.00 N ATOM 179 CA GLY A 11 -1.781 -4.923 -3.912 1.00 0.00 C ATOM 180 C GLY A 11 -0.573 -4.218 -4.485 1.00 0.00 C ATOM 181 O GLY A 11 0.238 -4.840 -5.179 1.00 0.00 O ATOM 0 H GLY A 11 -1.247 -6.940 -3.939 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.686 -4.376 -4.178 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.721 -4.929 -2.824 1.00 0.00 H new ATOM 185 N THR A 12 -0.433 -2.939 -4.200 1.00 0.00 N ATOM 186 CA THR A 12 0.677 -2.169 -4.732 1.00 0.00 C ATOM 187 C THR A 12 1.497 -1.556 -3.610 1.00 0.00 C ATOM 188 O THR A 12 1.004 -1.338 -2.500 1.00 0.00 O ATOM 189 CB THR A 12 0.203 -1.067 -5.699 1.00 0.00 C ATOM 190 OG1 THR A 12 1.323 -0.343 -6.229 1.00 0.00 O ATOM 191 CG2 THR A 12 -0.744 -0.105 -5.006 1.00 0.00 C ATOM 0 H THR A 12 -1.071 -2.411 -3.605 1.00 0.00 H new ATOM 0 HA THR A 12 1.303 -2.862 -5.294 1.00 0.00 H new ATOM 0 HB THR A 12 -0.328 -1.552 -6.518 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.003 0.351 -6.842 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.063 0.663 -5.711 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.616 -0.650 -4.644 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.234 0.365 -4.165 1.00 0.00 H new ATOM 199 N CYS A 13 2.754 -1.301 -3.906 1.00 0.00 N ATOM 200 CA CYS A 13 3.665 -0.740 -2.929 1.00 0.00 C ATOM 201 C CYS A 13 3.707 0.772 -3.073 1.00 0.00 C ATOM 202 O CYS A 13 4.351 1.309 -3.976 1.00 0.00 O ATOM 203 CB CYS A 13 5.069 -1.322 -3.090 1.00 0.00 C ATOM 204 SG CYS A 13 5.106 -3.122 -3.260 1.00 0.00 S ATOM 0 H CYS A 13 3.171 -1.474 -4.821 1.00 0.00 H new ATOM 0 HA CYS A 13 3.304 -0.999 -1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.538 -0.875 -3.967 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.670 -1.037 -2.227 1.00 0.00 H new ATOM 0 HG CYS A 13 3.908 -3.598 -3.096 1.00 0.00 H new ATOM 210 N LYS A 14 2.997 1.448 -2.191 1.00 0.00 N ATOM 211 CA LYS A 14 2.975 2.896 -2.163 1.00 0.00 C ATOM 212 C LYS A 14 3.219 3.379 -0.743 1.00 0.00 C ATOM 213 O LYS A 14 3.242 2.576 0.189 1.00 0.00 O ATOM 214 CB LYS A 14 1.645 3.435 -2.700 1.00 0.00 C ATOM 215 CG LYS A 14 0.420 2.780 -2.084 1.00 0.00 C ATOM 216 CD LYS A 14 -0.881 3.471 -2.486 1.00 0.00 C ATOM 217 CE LYS A 14 -1.141 3.428 -3.989 1.00 0.00 C ATOM 218 NZ LYS A 14 -0.419 4.502 -4.727 1.00 0.00 N ATOM 0 H LYS A 14 2.420 1.008 -1.474 1.00 0.00 H new ATOM 0 HA LYS A 14 3.767 3.274 -2.809 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.600 4.509 -2.519 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.616 3.292 -3.780 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.380 1.734 -2.388 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.513 2.793 -0.998 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.713 2.997 -1.965 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.850 4.510 -2.158 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.836 2.457 -4.379 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.211 3.523 -4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.090 5.023 -5.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.018 5.157 -4.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.320 4.077 -5.323 1.00 0.00 H new ATOM 232 N ASN A 15 3.422 4.672 -0.577 1.00 0.00 N ATOM 233 CA ASN A 15 3.667 5.225 0.738 1.00 0.00 C ATOM 234 C ASN A 15 2.353 5.582 1.416 1.00 0.00 C ATOM 235 O ASN A 15 2.072 5.144 2.532 1.00 0.00 O ATOM 236 CB ASN A 15 4.557 6.460 0.636 1.00 0.00 C ATOM 237 CG ASN A 15 5.982 6.120 0.252 1.00 0.00 C ATOM 238 OD1 ASN A 15 6.331 6.100 -0.931 1.00 0.00 O ATOM 239 ND2 ASN A 15 6.814 5.848 1.245 1.00 0.00 N ATOM 0 H ASN A 15 3.422 5.356 -1.334 1.00 0.00 H new ATOM 0 HA ASN A 15 4.178 4.473 1.339 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.139 7.145 -0.102 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.557 6.983 1.592 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.786 5.610 1.046 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.483 5.876 2.210 1.00 0.00 H new ATOM 246 N ASN A 16 1.541 6.363 0.718 1.00 0.00 N ATOM 247 CA ASN A 16 0.264 6.815 1.247 1.00 0.00 C ATOM 248 C ASN A 16 -0.860 5.998 0.637 1.00 0.00 C ATOM 249 O ASN A 16 -0.946 5.877 -0.585 1.00 0.00 O ATOM 250 CB ASN A 16 0.046 8.298 0.928 1.00 0.00 C ATOM 251 CG ASN A 16 1.206 9.172 1.364 1.00 0.00 C ATOM 252 OD1 ASN A 16 1.236 9.676 2.487 1.00 0.00 O ATOM 253 ND2 ASN A 16 2.170 9.362 0.475 1.00 0.00 N ATOM 0 H ASN A 16 1.747 6.698 -0.223 1.00 0.00 H new ATOM 0 HA ASN A 16 0.269 6.683 2.329 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.107 8.415 -0.145 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.865 8.640 1.419 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.974 9.944 0.711 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.108 8.927 -0.445 1.00 0.00 H new ATOM 260 N CYS A 17 -1.718 5.439 1.476 1.00 0.00 N ATOM 261 CA CYS A 17 -2.826 4.628 0.996 1.00 0.00 C ATOM 262 C CYS A 17 -3.864 5.510 0.315 1.00 0.00 C ATOM 263 O CYS A 17 -4.363 6.471 0.904 1.00 0.00 O ATOM 264 CB CYS A 17 -3.462 3.860 2.154 1.00 0.00 C ATOM 265 SG CYS A 17 -2.286 2.876 3.112 1.00 0.00 S ATOM 0 H CYS A 17 -1.669 5.532 2.491 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.445 3.909 0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.956 4.568 2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.236 3.201 1.759 1.00 0.00 H new ATOM 0 HG CYS A 17 -2.914 2.262 4.071 1.00 0.00 H new ATOM 271 N GLY A 18 -4.169 5.186 -0.933 1.00 0.00 N ATOM 272 CA GLY A 18 -5.105 5.971 -1.706 1.00 0.00 C ATOM 273 C GLY A 18 -6.538 5.596 -1.411 1.00 0.00 C ATOM 274 O GLY A 18 -6.832 5.044 -0.347 1.00 0.00 O ATOM 0 H GLY A 18 -3.779 4.384 -1.427 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.956 7.029 -1.490 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.905 5.831 -2.768 1.00 0.00 H new ATOM 278 N LYS A 19 -7.434 5.909 -2.340 1.00 0.00 N ATOM 279 CA LYS A 19 -8.848 5.606 -2.172 1.00 0.00 C ATOM 280 C LYS A 19 -9.062 4.123 -1.869 1.00 0.00 C ATOM 281 O LYS A 19 -8.560 3.252 -2.583 1.00 0.00 O ATOM 282 CB LYS A 19 -9.655 6.048 -3.409 1.00 0.00 C ATOM 283 CG LYS A 19 -9.073 5.620 -4.757 1.00 0.00 C ATOM 284 CD LYS A 19 -9.479 4.203 -5.147 1.00 0.00 C ATOM 285 CE LYS A 19 -8.864 3.796 -6.475 1.00 0.00 C ATOM 286 NZ LYS A 19 -9.191 2.390 -6.829 1.00 0.00 N ATOM 0 H LYS A 19 -7.204 6.373 -3.219 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.214 6.172 -1.315 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.665 5.648 -3.325 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.740 7.135 -3.397 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.405 6.315 -5.529 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.986 5.684 -4.716 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.165 3.506 -4.370 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.565 4.139 -5.212 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.223 4.461 -7.260 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.782 3.916 -6.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.371 1.949 -7.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.426 1.860 -5.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.005 2.375 -7.476 1.00 0.00 H new ATOM 300 N ASN A 20 -9.771 3.861 -0.772 1.00 0.00 N ATOM 301 CA ASN A 20 -10.117 2.499 -0.362 1.00 0.00 C ATOM 302 C ASN A 20 -8.884 1.607 -0.256 1.00 0.00 C ATOM 303 O ASN A 20 -8.855 0.522 -0.827 1.00 0.00 O ATOM 304 CB ASN A 20 -11.119 1.869 -1.341 1.00 0.00 C ATOM 305 CG ASN A 20 -12.525 2.426 -1.205 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.723 3.581 -0.828 1.00 0.00 O ATOM 307 ND2 ASN A 20 -13.514 1.608 -1.528 1.00 0.00 N ATOM 0 H ASN A 20 -10.121 4.584 -0.143 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.574 2.574 0.625 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.769 2.030 -2.361 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.146 0.791 -1.179 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -14.481 1.928 -1.469 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.310 0.657 -1.836 1.00 0.00 H new ATOM 314 N GLU A 21 -7.864 2.054 0.462 1.00 0.00 N ATOM 315 CA GLU A 21 -6.664 1.245 0.636 1.00 0.00 C ATOM 316 C GLU A 21 -6.244 1.169 2.095 1.00 0.00 C ATOM 317 O GLU A 21 -6.374 2.138 2.845 1.00 0.00 O ATOM 318 CB GLU A 21 -5.511 1.784 -0.213 1.00 0.00 C ATOM 319 CG GLU A 21 -5.650 1.465 -1.690 1.00 0.00 C ATOM 320 CD GLU A 21 -4.429 1.845 -2.499 1.00 0.00 C ATOM 321 OE1 GLU A 21 -4.142 3.053 -2.618 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.772 0.937 -3.045 1.00 0.00 O ATOM 0 H GLU A 21 -7.841 2.961 0.929 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.907 0.237 0.300 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.451 2.865 -0.086 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.573 1.367 0.154 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.839 0.398 -1.809 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.519 1.989 -2.088 1.00 0.00 H new ATOM 329 N GLU A 22 -5.746 0.003 2.486 1.00 0.00 N ATOM 330 CA GLU A 22 -5.269 -0.215 3.846 1.00 0.00 C ATOM 331 C GLU A 22 -3.816 -0.687 3.827 1.00 0.00 C ATOM 332 O GLU A 22 -3.341 -1.207 2.814 1.00 0.00 O ATOM 333 CB GLU A 22 -6.142 -1.254 4.556 1.00 0.00 C ATOM 334 CG GLU A 22 -6.065 -2.641 3.938 1.00 0.00 C ATOM 335 CD GLU A 22 -6.784 -3.691 4.759 1.00 0.00 C ATOM 336 OE1 GLU A 22 -6.499 -3.803 5.968 1.00 0.00 O ATOM 337 OE2 GLU A 22 -7.616 -4.428 4.199 1.00 0.00 O ATOM 0 H GLU A 22 -5.662 -0.811 1.877 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.330 0.728 4.389 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.841 -1.315 5.602 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.178 -0.916 4.541 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.495 -2.612 2.937 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.019 -2.927 3.827 1.00 0.00 H new ATOM 344 N LEU A 23 -3.120 -0.504 4.945 1.00 0.00 N ATOM 345 CA LEU A 23 -1.734 -0.940 5.067 1.00 0.00 C ATOM 346 C LEU A 23 -1.693 -2.401 5.485 1.00 0.00 C ATOM 347 O LEU A 23 -2.179 -2.767 6.555 1.00 0.00 O ATOM 348 CB LEU A 23 -0.993 -0.084 6.094 1.00 0.00 C ATOM 349 CG LEU A 23 0.458 0.254 5.748 1.00 0.00 C ATOM 350 CD1 LEU A 23 0.518 0.928 4.392 1.00 0.00 C ATOM 351 CD2 LEU A 23 1.061 1.149 6.820 1.00 0.00 C ATOM 0 H LEU A 23 -3.495 -0.056 5.781 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.243 -0.826 4.101 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.542 0.848 6.228 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.008 -0.603 7.052 1.00 0.00 H new ATOM 0 HG LEU A 23 1.039 -0.667 5.707 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.554 1.167 4.150 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.114 0.257 3.634 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.070 1.845 4.415 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.094 1.382 6.561 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.487 2.073 6.888 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.035 0.634 7.781 1.00 0.00 H new ATOM 363 N ILE A 24 -1.119 -3.232 4.635 1.00 0.00 N ATOM 364 CA ILE A 24 -1.171 -4.675 4.829 1.00 0.00 C ATOM 365 C ILE A 24 0.227 -5.243 5.040 1.00 0.00 C ATOM 366 O ILE A 24 0.387 -6.379 5.475 1.00 0.00 O ATOM 367 CB ILE A 24 -1.872 -5.343 3.614 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.885 -5.638 2.482 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.953 -4.407 3.123 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.474 -7.095 2.392 1.00 0.00 C ATOM 0 H ILE A 24 -0.610 -2.935 3.802 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.751 -4.892 5.726 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.296 -6.297 3.928 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.333 -5.337 1.535 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.007 -5.027 2.621 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.461 -4.854 2.269 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.673 -4.232 3.922 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.505 -3.459 2.824 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.226 -7.225 1.567 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.004 -7.396 3.324 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.356 -7.712 2.220 1.00 0.00 H new ATOM 382 N ALA A 25 1.240 -4.438 4.741 1.00 0.00 N ATOM 383 CA ALA A 25 2.624 -4.861 4.894 1.00 0.00 C ATOM 384 C ALA A 25 3.558 -3.696 4.689 1.00 0.00 C ATOM 385 O ALA A 25 3.185 -2.672 4.116 1.00 0.00 O ATOM 386 CB ALA A 25 2.965 -5.980 3.918 1.00 0.00 C ATOM 0 H ALA A 25 1.127 -3.487 4.391 1.00 0.00 H new ATOM 0 HA ALA A 25 2.748 -5.240 5.909 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.005 -6.277 4.054 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.316 -6.836 4.104 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.818 -5.629 2.897 1.00 0.00 H new ATOM 392 N LEU A 26 4.767 -3.863 5.164 1.00 0.00 N ATOM 393 CA LEU A 26 5.789 -2.859 5.029 1.00 0.00 C ATOM 394 C LEU A 26 6.783 -3.319 3.984 1.00 0.00 C ATOM 395 O LEU A 26 7.241 -4.463 3.991 1.00 0.00 O ATOM 396 CB LEU A 26 6.417 -2.606 6.402 1.00 0.00 C ATOM 397 CG LEU A 26 7.564 -1.586 6.509 1.00 0.00 C ATOM 398 CD1 LEU A 26 8.866 -2.129 5.944 1.00 0.00 C ATOM 399 CD2 LEU A 26 7.183 -0.282 5.824 1.00 0.00 C ATOM 0 H LEU A 26 5.070 -4.703 5.657 1.00 0.00 H new ATOM 0 HA LEU A 26 5.383 -1.907 4.687 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.623 -2.283 7.075 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.786 -3.560 6.778 1.00 0.00 H new ATOM 0 HG LEU A 26 7.729 -1.392 7.569 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.647 -1.375 6.041 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.156 -3.024 6.494 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.730 -2.378 4.891 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.006 0.428 5.909 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.975 -0.471 4.771 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.295 0.133 6.300 1.00 0.00 H new ATOM 411 N CYS A 27 7.099 -2.420 3.089 1.00 0.00 N ATOM 412 CA CYS A 27 7.861 -2.757 1.899 1.00 0.00 C ATOM 413 C CYS A 27 9.237 -2.111 1.905 1.00 0.00 C ATOM 414 O CYS A 27 9.539 -1.252 2.738 1.00 0.00 O ATOM 415 CB CYS A 27 7.078 -2.339 0.651 1.00 0.00 C ATOM 416 SG CYS A 27 5.624 -3.364 0.327 1.00 0.00 S ATOM 0 H CYS A 27 6.840 -1.436 3.157 1.00 0.00 H new ATOM 0 HA CYS A 27 8.013 -3.836 1.889 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.763 -1.301 0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.741 -2.380 -0.213 1.00 0.00 H new ATOM 0 HG CYS A 27 5.352 -3.342 -0.944 1.00 0.00 H new ATOM 422 N GLN A 28 10.073 -2.553 0.977 1.00 0.00 N ATOM 423 CA GLN A 28 11.399 -1.994 0.800 1.00 0.00 C ATOM 424 C GLN A 28 11.279 -0.575 0.260 1.00 0.00 C ATOM 425 O GLN A 28 10.184 -0.142 -0.104 1.00 0.00 O ATOM 426 CB GLN A 28 12.234 -2.848 -0.161 1.00 0.00 C ATOM 427 CG GLN A 28 12.313 -4.333 0.197 1.00 0.00 C ATOM 428 CD GLN A 28 11.062 -5.114 -0.180 1.00 0.00 C ATOM 429 OE1 GLN A 28 10.132 -5.248 0.618 1.00 0.00 O ATOM 430 NE2 GLN A 28 11.032 -5.632 -1.398 1.00 0.00 N ATOM 0 H GLN A 28 9.849 -3.308 0.328 1.00 0.00 H new ATOM 0 HA GLN A 28 11.903 -1.982 1.766 1.00 0.00 H new ATOM 0 HB2 GLN A 28 11.817 -2.753 -1.164 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.246 -2.444 -0.197 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.173 -4.775 -0.306 1.00 0.00 H new ATOM 0 HG3 GLN A 28 12.485 -4.432 1.269 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.822 -5.498 -2.029 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.218 -6.165 -1.706 1.00 0.00 H new ATOM 439 N LYS A 29 12.399 0.144 0.220 1.00 0.00 N ATOM 440 CA LYS A 29 12.424 1.541 -0.233 1.00 0.00 C ATOM 441 C LYS A 29 11.693 2.437 0.762 1.00 0.00 C ATOM 442 O LYS A 29 11.436 3.611 0.485 1.00 0.00 O ATOM 443 CB LYS A 29 11.764 1.676 -1.605 1.00 0.00 C ATOM 444 CG LYS A 29 12.385 0.810 -2.685 1.00 0.00 C ATOM 445 CD LYS A 29 11.482 0.721 -3.906 1.00 0.00 C ATOM 446 CE LYS A 29 10.188 -0.027 -3.601 1.00 0.00 C ATOM 447 NZ LYS A 29 9.360 -0.222 -4.820 1.00 0.00 N ATOM 0 H LYS A 29 13.311 -0.218 0.498 1.00 0.00 H new ATOM 0 HA LYS A 29 13.467 1.850 -0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.708 1.421 -1.514 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.814 2.719 -1.918 1.00 0.00 H new ATOM 0 HG2 LYS A 29 13.352 1.222 -2.974 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.569 -0.190 -2.292 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.247 1.725 -4.258 1.00 0.00 H new ATOM 0 HD3 LYS A 29 12.012 0.216 -4.714 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.424 -0.997 -3.163 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.615 0.527 -2.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.490 -0.734 -4.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.113 0.704 -5.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.897 -0.773 -5.520 1.00 0.00 H new ATOM 461 N SER A 30 11.364 1.857 1.913 1.00 0.00 N ATOM 462 CA SER A 30 10.554 2.510 2.939 1.00 0.00 C ATOM 463 C SER A 30 9.105 2.650 2.452 1.00 0.00 C ATOM 464 O SER A 30 8.330 3.459 2.964 1.00 0.00 O ATOM 465 CB SER A 30 11.158 3.873 3.325 1.00 0.00 C ATOM 466 OG SER A 30 10.547 4.410 4.488 1.00 0.00 O ATOM 0 H SER A 30 11.655 0.912 2.163 1.00 0.00 H new ATOM 0 HA SER A 30 10.551 1.892 3.837 1.00 0.00 H new ATOM 0 HB2 SER A 30 12.229 3.761 3.496 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.039 4.571 2.496 1.00 0.00 H new ATOM 0 HG SER A 30 9.575 4.301 4.427 1.00 0.00 H new ATOM 472 N LEU A 31 8.757 1.850 1.446 1.00 0.00 N ATOM 473 CA LEU A 31 7.408 1.794 0.913 1.00 0.00 C ATOM 474 C LEU A 31 6.525 0.891 1.764 1.00 0.00 C ATOM 475 O LEU A 31 6.953 0.375 2.794 1.00 0.00 O ATOM 476 CB LEU A 31 7.472 1.273 -0.524 1.00 0.00 C ATOM 477 CG LEU A 31 7.691 2.328 -1.609 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.378 2.986 -1.954 1.00 0.00 C ATOM 479 CD2 LEU A 31 8.696 3.386 -1.180 1.00 0.00 C ATOM 0 H LEU A 31 9.410 1.221 0.979 1.00 0.00 H new ATOM 0 HA LEU A 31 6.971 2.793 0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.277 0.541 -0.589 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.543 0.745 -0.740 1.00 0.00 H new ATOM 0 HG LEU A 31 8.096 1.821 -2.485 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.539 3.737 -2.727 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.679 2.234 -2.319 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.966 3.464 -1.065 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.821 4.115 -1.981 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.334 3.890 -0.284 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.655 2.912 -0.968 1.00 0.00 H new ATOM 491 N LYS A 32 5.303 0.687 1.313 1.00 0.00 N ATOM 492 CA LYS A 32 4.322 -0.093 2.059 1.00 0.00 C ATOM 493 C LYS A 32 3.348 -0.780 1.116 1.00 0.00 C ATOM 494 O LYS A 32 3.099 -0.301 0.013 1.00 0.00 O ATOM 495 CB LYS A 32 3.554 0.812 3.021 1.00 0.00 C ATOM 496 CG LYS A 32 4.234 1.003 4.366 1.00 0.00 C ATOM 497 CD LYS A 32 4.035 2.413 4.898 1.00 0.00 C ATOM 498 CE LYS A 32 4.695 2.588 6.253 1.00 0.00 C ATOM 499 NZ LYS A 32 4.670 4.002 6.707 1.00 0.00 N ATOM 0 H LYS A 32 4.959 1.053 0.425 1.00 0.00 H new ATOM 0 HA LYS A 32 4.854 -0.856 2.627 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.415 1.787 2.554 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.561 0.393 3.184 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.835 0.284 5.081 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.300 0.797 4.268 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.451 3.132 4.193 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.969 2.626 4.980 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.187 1.963 6.987 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.727 2.243 6.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.131 4.076 7.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.177 4.596 6.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.684 4.325 6.783 1.00 0.00 H new ATOM 513 N CYS A 33 2.794 -1.899 1.552 1.00 0.00 N ATOM 514 CA CYS A 33 1.860 -2.641 0.732 1.00 0.00 C ATOM 515 C CYS A 33 0.442 -2.197 1.034 1.00 0.00 C ATOM 516 O CYS A 33 -0.052 -2.379 2.151 1.00 0.00 O ATOM 517 CB CYS A 33 1.993 -4.137 0.982 1.00 0.00 C ATOM 518 SG CYS A 33 1.102 -5.164 -0.209 1.00 0.00 S ATOM 0 H CYS A 33 2.976 -2.310 2.467 1.00 0.00 H new ATOM 0 HA CYS A 33 2.088 -2.442 -0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.049 -4.406 0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.628 -4.361 1.984 1.00 0.00 H new ATOM 0 HG CYS A 33 1.695 -5.103 -1.364 1.00 0.00 H new ATOM 524 N CYS A 34 -0.199 -1.606 0.047 1.00 0.00 N ATOM 525 CA CYS A 34 -1.570 -1.170 0.190 1.00 0.00 C ATOM 526 C CYS A 34 -2.480 -2.010 -0.693 1.00 0.00 C ATOM 527 O CYS A 34 -2.206 -2.208 -1.880 1.00 0.00 O ATOM 528 CB CYS A 34 -1.694 0.312 -0.165 1.00 0.00 C ATOM 529 SG CYS A 34 -0.683 1.401 0.868 1.00 0.00 S ATOM 0 H CYS A 34 0.211 -1.416 -0.867 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.876 -1.301 1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.410 0.451 -1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.739 0.610 -0.077 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.434 1.967 1.766 1.00 0.00 H new ATOM 535 N ARG A 35 -3.536 -2.541 -0.099 1.00 0.00 N ATOM 536 CA ARG A 35 -4.520 -3.305 -0.849 1.00 0.00 C ATOM 537 C ARG A 35 -5.739 -2.444 -1.109 1.00 0.00 C ATOM 538 O ARG A 35 -6.295 -1.846 -0.180 1.00 0.00 O ATOM 539 CB ARG A 35 -4.932 -4.576 -0.095 1.00 0.00 C ATOM 540 CG ARG A 35 -3.774 -5.519 0.183 1.00 0.00 C ATOM 541 CD ARG A 35 -4.176 -6.696 1.072 1.00 0.00 C ATOM 542 NE ARG A 35 -5.191 -6.347 2.073 1.00 0.00 N ATOM 543 CZ ARG A 35 -5.702 -7.218 2.944 1.00 0.00 C ATOM 544 NH1 ARG A 35 -5.282 -8.475 2.957 1.00 0.00 N ATOM 545 NH2 ARG A 35 -6.631 -6.832 3.809 1.00 0.00 N ATOM 0 H ARG A 35 -3.734 -2.458 0.898 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.071 -3.606 -1.796 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.395 -4.294 0.850 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.689 -5.104 -0.675 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.384 -5.898 -0.762 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.966 -4.966 0.662 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.556 -7.503 0.445 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.290 -7.078 1.580 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.524 -5.384 2.104 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.565 -8.780 2.299 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.676 -9.137 3.625 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.957 -5.866 3.810 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.019 -7.502 4.473 1.00 0.00 H new ATOM 559 N THR A 36 -6.133 -2.364 -2.370 1.00 0.00 N ATOM 560 CA THR A 36 -7.318 -1.625 -2.748 1.00 0.00 C ATOM 561 C THR A 36 -8.555 -2.445 -2.402 1.00 0.00 C ATOM 562 O THR A 36 -8.805 -3.499 -2.992 1.00 0.00 O ATOM 563 CB THR A 36 -7.309 -1.279 -4.249 1.00 0.00 C ATOM 564 OG1 THR A 36 -6.007 -0.804 -4.632 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.349 -0.212 -4.567 1.00 0.00 C ATOM 0 H THR A 36 -5.644 -2.805 -3.149 1.00 0.00 H new ATOM 0 HA THR A 36 -7.333 -0.686 -2.194 1.00 0.00 H new ATOM 0 HB THR A 36 -7.552 -2.182 -4.809 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.617 -0.289 -3.895 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.323 0.015 -5.633 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.340 -0.578 -4.298 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.129 0.691 -3.998 1.00 0.00 H new ATOM 573 N ILE A 37 -9.293 -1.971 -1.414 1.00 0.00 N ATOM 574 CA ILE A 37 -10.444 -2.673 -0.886 1.00 0.00 C ATOM 575 C ILE A 37 -11.589 -2.693 -1.880 1.00 0.00 C ATOM 576 O ILE A 37 -12.306 -1.706 -2.060 1.00 0.00 O ATOM 577 CB ILE A 37 -10.901 -2.031 0.431 1.00 0.00 C ATOM 578 CG1 ILE A 37 -9.711 -1.954 1.388 1.00 0.00 C ATOM 579 CG2 ILE A 37 -12.049 -2.820 1.048 1.00 0.00 C ATOM 580 CD1 ILE A 37 -9.012 -3.283 1.588 1.00 0.00 C ATOM 0 H ILE A 37 -9.107 -1.080 -0.953 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.145 -3.704 -0.698 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.268 -1.024 0.235 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -8.993 -1.228 1.005 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.055 -1.584 2.354 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.356 -2.346 1.980 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.891 -2.839 0.356 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.722 -3.840 1.250 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.178 -3.155 2.278 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.716 -4.006 2.000 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.638 -3.645 0.630 1.00 0.00 H new ATOM 592 N GLN A 38 -11.722 -3.822 -2.541 1.00 0.00 N ATOM 593 CA GLN A 38 -12.811 -4.056 -3.466 1.00 0.00 C ATOM 594 C GLN A 38 -13.741 -5.097 -2.864 1.00 0.00 C ATOM 595 O GLN A 38 -13.273 -6.136 -2.393 1.00 0.00 O ATOM 596 CB GLN A 38 -12.259 -4.544 -4.806 1.00 0.00 C ATOM 597 CG GLN A 38 -11.232 -3.601 -5.416 1.00 0.00 C ATOM 598 CD GLN A 38 -10.573 -4.172 -6.656 1.00 0.00 C ATOM 599 OE1 GLN A 38 -10.435 -5.387 -6.797 1.00 0.00 O ATOM 600 NE2 GLN A 38 -10.141 -3.302 -7.553 1.00 0.00 N ATOM 0 H GLN A 38 -11.076 -4.607 -2.452 1.00 0.00 H new ATOM 0 HA GLN A 38 -13.361 -3.131 -3.640 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -11.804 -5.525 -4.668 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -13.085 -4.672 -5.506 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -11.717 -2.658 -5.669 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -10.466 -3.376 -4.674 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -10.274 -2.302 -7.400 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.674 -3.630 -8.398 1.00 0.00 H new ATOM 609 N PRO A 39 -15.057 -4.825 -2.838 1.00 0.00 N ATOM 610 CA PRO A 39 -16.042 -5.749 -2.266 1.00 0.00 C ATOM 611 C PRO A 39 -15.864 -7.169 -2.790 1.00 0.00 C ATOM 612 O PRO A 39 -15.977 -7.421 -3.993 1.00 0.00 O ATOM 613 CB PRO A 39 -17.380 -5.166 -2.725 1.00 0.00 C ATOM 614 CG PRO A 39 -17.115 -3.710 -2.883 1.00 0.00 C ATOM 615 CD PRO A 39 -15.688 -3.594 -3.348 1.00 0.00 C ATOM 0 HA PRO A 39 -15.952 -5.832 -1.183 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -17.708 -5.614 -3.663 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -18.166 -5.350 -1.992 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -17.798 -3.266 -3.607 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -17.262 -3.182 -1.941 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -15.624 -3.531 -4.434 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -15.207 -2.701 -2.948 1.00 0.00 H new ATOM 623 N SER A 40 -15.575 -8.088 -1.883 1.00 0.00 N ATOM 624 CA SER A 40 -15.299 -9.467 -2.246 1.00 0.00 C ATOM 625 C SER A 40 -16.046 -10.414 -1.320 1.00 0.00 C ATOM 626 O SER A 40 -16.586 -9.993 -0.295 1.00 0.00 O ATOM 627 CB SER A 40 -13.793 -9.728 -2.141 1.00 0.00 C ATOM 628 OG SER A 40 -13.054 -8.765 -2.876 1.00 0.00 O ATOM 0 H SER A 40 -15.525 -7.900 -0.882 1.00 0.00 H new ATOM 0 HA SER A 40 -15.632 -9.639 -3.269 1.00 0.00 H new ATOM 0 HB2 SER A 40 -13.489 -9.703 -1.095 1.00 0.00 H new ATOM 0 HB3 SER A 40 -13.567 -10.727 -2.515 1.00 0.00 H new ATOM 0 HG SER A 40 -13.043 -7.917 -2.385 1.00 0.00 H new ATOM 634 N GLY A 41 -16.101 -11.683 -1.698 1.00 0.00 N ATOM 635 CA GLY A 41 -16.607 -12.695 -0.801 1.00 0.00 C ATOM 636 C GLY A 41 -15.554 -13.055 0.219 1.00 0.00 C ATOM 637 O GLY A 41 -14.469 -13.518 -0.151 1.00 0.00 O ATOM 0 H GLY A 41 -15.804 -12.027 -2.611 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -17.503 -12.331 -0.298 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -16.896 -13.581 -1.366 1.00 0.00 H new ATOM 641 N SER A 42 -15.868 -12.829 1.494 1.00 0.00 N ATOM 642 CA SER A 42 -14.898 -12.971 2.573 1.00 0.00 C ATOM 643 C SER A 42 -13.794 -11.917 2.417 1.00 0.00 C ATOM 644 O SER A 42 -13.904 -11.016 1.579 1.00 0.00 O ATOM 645 CB SER A 42 -14.317 -14.394 2.596 1.00 0.00 C ATOM 646 OG SER A 42 -13.508 -14.617 3.742 1.00 0.00 O ATOM 0 H SER A 42 -16.797 -12.544 1.804 1.00 0.00 H new ATOM 0 HA SER A 42 -15.397 -12.808 3.528 1.00 0.00 H new ATOM 0 HB2 SER A 42 -15.131 -15.119 2.580 1.00 0.00 H new ATOM 0 HB3 SER A 42 -13.725 -14.559 1.696 1.00 0.00 H new ATOM 0 HG SER A 42 -13.158 -15.532 3.722 1.00 0.00 H new ATOM 652 N ILE A 43 -12.747 -12.030 3.231 1.00 0.00 N ATOM 653 CA ILE A 43 -11.628 -11.084 3.234 1.00 0.00 C ATOM 654 C ILE A 43 -12.059 -9.719 3.773 1.00 0.00 C ATOM 655 O ILE A 43 -11.699 -9.348 4.889 1.00 0.00 O ATOM 656 CB ILE A 43 -10.989 -10.903 1.834 1.00 0.00 C ATOM 657 CG1 ILE A 43 -10.621 -12.264 1.231 1.00 0.00 C ATOM 658 CG2 ILE A 43 -9.752 -10.017 1.929 1.00 0.00 C ATOM 659 CD1 ILE A 43 -10.061 -12.180 -0.174 1.00 0.00 C ATOM 0 H ILE A 43 -12.648 -12.783 3.911 1.00 0.00 H new ATOM 0 HA ILE A 43 -10.875 -11.517 3.892 1.00 0.00 H new ATOM 0 HB ILE A 43 -11.717 -10.421 1.182 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.888 -12.750 1.875 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -11.508 -12.898 1.221 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -9.313 -9.898 0.939 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -10.034 -9.040 2.321 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -9.024 -10.479 2.596 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -9.825 -13.182 -0.532 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -10.799 -11.724 -0.833 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -9.155 -11.574 -0.169 1.00 0.00 H new ATOM 671 N ILE A 44 -12.839 -8.987 2.986 1.00 0.00 N ATOM 672 CA ILE A 44 -13.283 -7.654 3.363 1.00 0.00 C ATOM 673 C ILE A 44 -14.357 -7.158 2.392 1.00 0.00 C ATOM 674 O ILE A 44 -14.449 -7.631 1.256 1.00 0.00 O ATOM 675 CB ILE A 44 -12.094 -6.658 3.397 1.00 0.00 C ATOM 676 CG1 ILE A 44 -12.529 -5.321 4.013 1.00 0.00 C ATOM 677 CG2 ILE A 44 -11.528 -6.454 1.994 1.00 0.00 C ATOM 678 CD1 ILE A 44 -11.388 -4.360 4.276 1.00 0.00 C ATOM 0 H ILE A 44 -13.178 -9.299 2.076 1.00 0.00 H new ATOM 0 HA ILE A 44 -13.708 -7.711 4.365 1.00 0.00 H new ATOM 0 HB ILE A 44 -11.307 -7.078 4.023 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -13.246 -4.842 3.346 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -13.048 -5.517 4.951 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -10.695 -5.753 2.036 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -11.179 -7.409 1.600 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -12.305 -6.055 1.342 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -11.780 -3.441 4.711 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -10.680 -4.816 4.968 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -10.882 -4.131 3.338 1.00 0.00 H new ATOM 690 N ASP A 45 -15.179 -6.226 2.851 1.00 0.00 N ATOM 691 CA ASP A 45 -16.224 -5.642 2.024 1.00 0.00 C ATOM 692 C ASP A 45 -15.918 -4.179 1.768 1.00 0.00 C ATOM 693 O ASP A 45 -15.744 -3.433 2.756 1.00 0.00 O ATOM 694 CB ASP A 45 -17.595 -5.756 2.693 1.00 0.00 C ATOM 695 CG ASP A 45 -18.019 -7.185 2.947 1.00 0.00 C ATOM 696 OD1 ASP A 45 -18.668 -7.786 2.063 1.00 0.00 O ATOM 697 OD2 ASP A 45 -17.724 -7.707 4.044 1.00 0.00 O ATOM 698 OXT ASP A 45 -15.886 -3.770 0.593 1.00 0.00 O ATOM 0 H ASP A 45 -15.141 -5.855 3.801 1.00 0.00 H new ATOM 0 HA ASP A 45 -16.251 -6.192 1.083 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -17.576 -5.216 3.640 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -18.340 -5.269 2.064 1.00 0.00 H new TER 703 ASP A 45