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 -74:sc= 1.61! USER MOD Set 1.2: A 34 CYS SG : rot -145:sc= 0.76! USER MOD Set 2.1: A 13 CYS SG : rot 180:sc= 1.12 USER MOD Set 2.2: A 27 CYS SG : rot -150:sc= 0.912 USER MOD Set 3.1: A 6 CYS SG : rot 53:sc= 1.02! USER MOD Set 3.2: A 33 CYS SG : rot 114:sc= -0.789! USER MOD Single : A 1 PHE N :NH3+ -176:sc= 0 (180deg=-0.0128) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -170:sc= -0.0068 (180deg=-0.156) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -118:sc= -0.209 (180deg=-1.28) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0982 X(o=-0.098,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -172:sc=-0.00236 (180deg=-0.103) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= -0.266 K(o=-0.27,f=-4.2!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 4:sc= 1.04 USER MOD Single : A 32 LYS NZ :NH3+ -169:sc= -0.0133 (180deg=-0.151) USER MOD Single : A 36 THR OG1 : rot -41:sc= 0.381 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.69) 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 7.193 -13.765 1.887 1.00 0.00 N ATOM 2 CA PHE A 1 5.780 -14.176 2.062 1.00 0.00 C ATOM 3 C PHE A 1 4.838 -12.982 1.951 1.00 0.00 C ATOM 4 O PHE A 1 3.815 -13.054 1.268 1.00 0.00 O ATOM 5 CB PHE A 1 5.583 -14.865 3.415 1.00 0.00 C ATOM 6 CG PHE A 1 4.154 -15.237 3.698 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.491 -16.153 2.896 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.474 -14.668 4.762 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.177 -16.494 3.153 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.161 -15.005 5.024 1.00 0.00 C ATOM 11 CZ PHE A 1 1.512 -15.919 4.218 1.00 0.00 C ATOM 0 H1 PHE A 1 7.804 -14.607 1.900 1.00 0.00 H new ATOM 0 H2 PHE A 1 7.301 -13.273 0.977 1.00 0.00 H new ATOM 0 H3 PHE A 1 7.467 -13.127 2.661 1.00 0.00 H new ATOM 0 HA PHE A 1 5.541 -14.879 1.264 1.00 0.00 H new ATOM 0 HB2 PHE A 1 6.197 -15.765 3.448 1.00 0.00 H new ATOM 0 HB3 PHE A 1 5.941 -14.205 4.205 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.007 -16.605 2.062 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.977 -13.952 5.395 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.671 -17.209 2.522 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.643 -14.555 5.858 1.00 0.00 H new ATOM 0 HZ PHE A 1 0.485 -16.184 4.420 1.00 0.00 H new ATOM 21 N PHE A 2 5.191 -11.882 2.612 1.00 0.00 N ATOM 22 CA PHE A 2 4.330 -10.702 2.650 1.00 0.00 C ATOM 23 C PHE A 2 3.994 -10.198 1.250 1.00 0.00 C ATOM 24 O PHE A 2 2.855 -9.821 0.978 1.00 0.00 O ATOM 25 CB PHE A 2 4.977 -9.582 3.467 1.00 0.00 C ATOM 26 CG PHE A 2 5.126 -9.906 4.926 1.00 0.00 C ATOM 27 CD1 PHE A 2 4.008 -10.041 5.735 1.00 0.00 C ATOM 28 CD2 PHE A 2 6.380 -10.066 5.490 1.00 0.00 C ATOM 29 CE1 PHE A 2 4.141 -10.335 7.078 1.00 0.00 C ATOM 30 CE2 PHE A 2 6.518 -10.362 6.833 1.00 0.00 C ATOM 31 CZ PHE A 2 5.396 -10.495 7.628 1.00 0.00 C ATOM 0 H PHE A 2 6.065 -11.783 3.128 1.00 0.00 H new ATOM 0 HA PHE A 2 3.399 -11.002 3.132 1.00 0.00 H new ATOM 0 HB2 PHE A 2 5.960 -9.362 3.051 1.00 0.00 H new ATOM 0 HB3 PHE A 2 4.378 -8.677 3.364 1.00 0.00 H new ATOM 0 HD1 PHE A 2 3.023 -9.915 5.311 1.00 0.00 H new ATOM 0 HD2 PHE A 2 7.260 -9.958 4.874 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.263 -10.440 7.697 1.00 0.00 H new ATOM 0 HE2 PHE A 2 7.502 -10.489 7.260 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.501 -10.724 8.678 1.00 0.00 H new ATOM 41 N ASP A 3 4.968 -10.202 0.349 1.00 0.00 N ATOM 42 CA ASP A 3 4.712 -9.705 -0.995 1.00 0.00 C ATOM 43 C ASP A 3 4.346 -10.826 -1.956 1.00 0.00 C ATOM 44 O ASP A 3 4.173 -10.596 -3.154 1.00 0.00 O ATOM 45 CB ASP A 3 5.871 -8.873 -1.542 1.00 0.00 C ATOM 46 CG ASP A 3 7.127 -9.677 -1.800 1.00 0.00 C ATOM 47 OD1 ASP A 3 7.911 -9.888 -0.852 1.00 0.00 O ATOM 48 OD2 ASP A 3 7.344 -10.094 -2.957 1.00 0.00 O ATOM 0 H ASP A 3 5.918 -10.534 0.517 1.00 0.00 H new ATOM 0 HA ASP A 3 3.851 -9.042 -0.913 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.558 -8.396 -2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.099 -8.075 -0.835 1.00 0.00 H new ATOM 53 N GLU A 4 4.205 -12.033 -1.433 1.00 0.00 N ATOM 54 CA GLU A 4 3.543 -13.090 -2.183 1.00 0.00 C ATOM 55 C GLU A 4 2.063 -12.773 -2.167 1.00 0.00 C ATOM 56 O GLU A 4 1.358 -12.909 -3.169 1.00 0.00 O ATOM 57 CB GLU A 4 3.787 -14.478 -1.577 1.00 0.00 C ATOM 58 CG GLU A 4 5.242 -14.916 -1.591 1.00 0.00 C ATOM 59 CD GLU A 4 5.885 -14.762 -2.954 1.00 0.00 C ATOM 60 OE1 GLU A 4 5.662 -15.628 -3.829 1.00 0.00 O ATOM 61 OE2 GLU A 4 6.616 -13.770 -3.159 1.00 0.00 O ATOM 0 H GLU A 4 4.534 -12.304 -0.506 1.00 0.00 H new ATOM 0 HA GLU A 4 3.943 -13.124 -3.196 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.428 -14.481 -0.548 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.193 -15.211 -2.124 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.801 -14.330 -0.862 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.307 -15.958 -1.279 1.00 0.00 H new ATOM 68 N LYS A 5 1.621 -12.308 -1.004 1.00 0.00 N ATOM 69 CA LYS A 5 0.281 -11.788 -0.836 1.00 0.00 C ATOM 70 C LYS A 5 0.104 -10.549 -1.704 1.00 0.00 C ATOM 71 O LYS A 5 -0.899 -10.408 -2.389 1.00 0.00 O ATOM 72 CB LYS A 5 0.036 -11.443 0.633 1.00 0.00 C ATOM 73 CG LYS A 5 -1.391 -11.020 0.938 1.00 0.00 C ATOM 74 CD LYS A 5 -2.364 -12.165 0.716 1.00 0.00 C ATOM 75 CE LYS A 5 -3.789 -11.757 1.040 1.00 0.00 C ATOM 76 NZ LYS A 5 -4.742 -12.885 0.867 1.00 0.00 N ATOM 0 H LYS A 5 2.186 -12.284 -0.155 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.442 -12.544 -1.142 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.286 -12.309 1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.713 -10.640 0.925 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.458 -10.677 1.971 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.666 -10.177 0.304 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.307 -12.496 -0.321 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.077 -13.013 1.338 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.838 -11.395 2.067 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.085 -10.930 0.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.704 -12.565 1.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.714 -13.215 -0.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.475 -13.665 1.501 1.00 0.00 H new ATOM 90 N CYS A 6 1.104 -9.667 -1.683 1.00 0.00 N ATOM 91 CA CYS A 6 1.077 -8.445 -2.482 1.00 0.00 C ATOM 92 C CYS A 6 0.836 -8.770 -3.958 1.00 0.00 C ATOM 93 O CYS A 6 0.048 -8.110 -4.636 1.00 0.00 O ATOM 94 CB CYS A 6 2.403 -7.686 -2.319 1.00 0.00 C ATOM 95 SG CYS A 6 2.463 -6.085 -3.155 1.00 0.00 S ATOM 0 H CYS A 6 1.946 -9.779 -1.118 1.00 0.00 H new ATOM 0 HA CYS A 6 0.258 -7.817 -2.130 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.590 -7.533 -1.256 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.212 -8.310 -2.699 1.00 0.00 H new ATOM 0 HG CYS A 6 1.437 -5.371 -2.799 1.00 0.00 H new ATOM 101 N ASN A 7 1.503 -9.813 -4.435 1.00 0.00 N ATOM 102 CA ASN A 7 1.405 -10.229 -5.830 1.00 0.00 C ATOM 103 C ASN A 7 -0.011 -10.676 -6.177 1.00 0.00 C ATOM 104 O ASN A 7 -0.643 -10.138 -7.086 1.00 0.00 O ATOM 105 CB ASN A 7 2.388 -11.368 -6.095 1.00 0.00 C ATOM 106 CG ASN A 7 2.405 -11.809 -7.546 1.00 0.00 C ATOM 107 OD1 ASN A 7 2.127 -11.025 -8.457 1.00 0.00 O ATOM 108 ND2 ASN A 7 2.743 -13.070 -7.770 1.00 0.00 N ATOM 0 H ASN A 7 2.124 -10.392 -3.870 1.00 0.00 H new ATOM 0 HA ASN A 7 1.652 -9.374 -6.460 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.390 -11.051 -5.805 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.128 -12.219 -5.465 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.781 -13.426 -8.725 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.966 -13.685 -6.987 1.00 0.00 H new ATOM 115 N LYS A 8 -0.508 -11.652 -5.435 1.00 0.00 N ATOM 116 CA LYS A 8 -1.805 -12.240 -5.703 1.00 0.00 C ATOM 117 C LYS A 8 -2.945 -11.262 -5.430 1.00 0.00 C ATOM 118 O LYS A 8 -3.954 -11.259 -6.135 1.00 0.00 O ATOM 119 CB LYS A 8 -1.965 -13.493 -4.851 1.00 0.00 C ATOM 120 CG LYS A 8 -0.902 -14.545 -5.122 1.00 0.00 C ATOM 121 CD LYS A 8 -0.888 -14.955 -6.584 1.00 0.00 C ATOM 122 CE LYS A 8 0.173 -16.004 -6.861 1.00 0.00 C ATOM 123 NZ LYS A 8 0.231 -16.366 -8.301 1.00 0.00 N ATOM 0 H LYS A 8 -0.024 -12.056 -4.633 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.855 -12.497 -6.761 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.930 -13.214 -3.798 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.949 -13.925 -5.034 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.077 -14.156 -4.842 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.087 -15.420 -4.499 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.867 -15.345 -6.862 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.705 -14.079 -7.206 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.146 -15.630 -6.541 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.035 -16.896 -6.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.968 -17.085 -8.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.689 -16.747 -8.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.455 -15.520 -8.863 1.00 0.00 H new ATOM 137 N LEU A 9 -2.772 -10.431 -4.414 1.00 0.00 N ATOM 138 CA LEU A 9 -3.785 -9.477 -4.011 1.00 0.00 C ATOM 139 C LEU A 9 -3.711 -8.192 -4.844 1.00 0.00 C ATOM 140 O LEU A 9 -4.583 -7.328 -4.747 1.00 0.00 O ATOM 141 CB LEU A 9 -3.574 -9.185 -2.531 1.00 0.00 C ATOM 142 CG LEU A 9 -4.446 -8.115 -1.902 1.00 0.00 C ATOM 143 CD1 LEU A 9 -5.897 -8.567 -1.823 1.00 0.00 C ATOM 144 CD2 LEU A 9 -3.893 -7.797 -0.533 1.00 0.00 C ATOM 0 H LEU A 9 -1.924 -10.401 -3.848 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.778 -9.893 -4.179 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.727 -10.112 -1.979 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.532 -8.898 -2.389 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.432 -7.216 -2.519 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.499 -7.780 -1.368 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.269 -8.774 -2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.964 -9.471 -1.218 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.506 -7.029 -0.062 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.904 -8.697 0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.869 -7.436 -0.629 1.00 0.00 H new ATOM 156 N LYS A 10 -2.663 -8.087 -5.663 1.00 0.00 N ATOM 157 CA LYS A 10 -2.469 -6.945 -6.562 1.00 0.00 C ATOM 158 C LYS A 10 -2.180 -5.673 -5.774 1.00 0.00 C ATOM 159 O LYS A 10 -2.570 -4.573 -6.172 1.00 0.00 O ATOM 160 CB LYS A 10 -3.677 -6.738 -7.479 1.00 0.00 C ATOM 161 CG LYS A 10 -3.952 -7.920 -8.390 1.00 0.00 C ATOM 162 CD LYS A 10 -4.938 -7.553 -9.481 1.00 0.00 C ATOM 163 CE LYS A 10 -5.263 -8.743 -10.370 1.00 0.00 C ATOM 164 NZ LYS A 10 -4.056 -9.293 -11.045 1.00 0.00 N ATOM 0 H LYS A 10 -1.925 -8.789 -5.723 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.606 -7.170 -7.188 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.559 -6.547 -6.868 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.513 -5.849 -8.089 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.019 -8.261 -8.839 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.346 -8.750 -7.804 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.855 -7.175 -9.030 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.525 -6.747 -10.088 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.728 -9.525 -9.770 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.992 -8.442 -11.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.346 -9.986 -11.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.531 -8.520 -11.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.447 -9.758 -10.342 1.00 0.00 H new ATOM 178 N GLY A 11 -1.494 -5.836 -4.654 1.00 0.00 N ATOM 179 CA GLY A 11 -1.121 -4.702 -3.840 1.00 0.00 C ATOM 180 C GLY A 11 0.017 -3.924 -4.464 1.00 0.00 C ATOM 181 O GLY A 11 0.770 -4.458 -5.283 1.00 0.00 O ATOM 0 H GLY A 11 -1.188 -6.740 -4.293 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.983 -4.047 -3.709 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.828 -5.045 -2.848 1.00 0.00 H new ATOM 185 N THR A 12 0.142 -2.663 -4.098 1.00 0.00 N ATOM 186 CA THR A 12 1.192 -1.826 -4.644 1.00 0.00 C ATOM 187 C THR A 12 1.998 -1.193 -3.520 1.00 0.00 C ATOM 188 O THR A 12 1.448 -0.827 -2.479 1.00 0.00 O ATOM 189 CB THR A 12 0.606 -0.718 -5.535 1.00 0.00 C ATOM 190 OG1 THR A 12 -0.477 -1.249 -6.310 1.00 0.00 O ATOM 191 CG2 THR A 12 1.664 -0.147 -6.469 1.00 0.00 C ATOM 0 H THR A 12 -0.469 -2.197 -3.427 1.00 0.00 H new ATOM 0 HA THR A 12 1.842 -2.458 -5.250 1.00 0.00 H new ATOM 0 HB THR A 12 0.247 0.084 -4.891 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.851 -0.542 -6.876 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.221 0.634 -7.087 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.479 0.274 -5.881 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.050 -0.940 -7.109 1.00 0.00 H new ATOM 199 N CYS A 13 3.297 -1.075 -3.731 1.00 0.00 N ATOM 200 CA CYS A 13 4.174 -0.483 -2.737 1.00 0.00 C ATOM 201 C CYS A 13 4.150 1.032 -2.883 1.00 0.00 C ATOM 202 O CYS A 13 4.748 1.588 -3.805 1.00 0.00 O ATOM 203 CB CYS A 13 5.604 -1.009 -2.887 1.00 0.00 C ATOM 204 SG CYS A 13 5.698 -2.753 -3.360 1.00 0.00 S ATOM 0 H CYS A 13 3.768 -1.382 -4.582 1.00 0.00 H new ATOM 0 HA CYS A 13 3.819 -0.759 -1.744 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.124 -0.411 -3.636 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.133 -0.869 -1.944 1.00 0.00 H new ATOM 0 HG CYS A 13 6.944 -3.108 -3.465 1.00 0.00 H new ATOM 210 N LYS A 14 3.432 1.683 -1.990 1.00 0.00 N ATOM 211 CA LYS A 14 3.286 3.128 -2.017 1.00 0.00 C ATOM 212 C LYS A 14 3.516 3.689 -0.623 1.00 0.00 C ATOM 213 O LYS A 14 3.537 2.939 0.354 1.00 0.00 O ATOM 214 CB LYS A 14 1.893 3.508 -2.527 1.00 0.00 C ATOM 215 CG LYS A 14 0.768 2.852 -1.741 1.00 0.00 C ATOM 216 CD LYS A 14 -0.610 3.211 -2.280 1.00 0.00 C ATOM 217 CE LYS A 14 -0.831 2.688 -3.691 1.00 0.00 C ATOM 218 NZ LYS A 14 -0.443 3.682 -4.724 1.00 0.00 N ATOM 0 H LYS A 14 2.933 1.228 -1.225 1.00 0.00 H new ATOM 0 HA LYS A 14 4.026 3.553 -2.695 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.778 4.591 -2.478 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.808 3.225 -3.576 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.894 1.770 -1.768 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.835 3.155 -0.696 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.374 2.802 -1.619 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.730 4.294 -2.273 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.253 1.775 -3.833 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.881 2.424 -3.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.277 3.939 -5.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.062 4.532 -4.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.283 3.272 -5.345 1.00 0.00 H new ATOM 232 N ASN A 15 3.708 4.992 -0.527 1.00 0.00 N ATOM 233 CA ASN A 15 3.925 5.626 0.760 1.00 0.00 C ATOM 234 C ASN A 15 2.598 5.914 1.449 1.00 0.00 C ATOM 235 O ASN A 15 2.442 5.679 2.646 1.00 0.00 O ATOM 236 CB ASN A 15 4.720 6.920 0.590 1.00 0.00 C ATOM 237 CG ASN A 15 6.194 6.677 0.323 1.00 0.00 C ATOM 238 OD1 ASN A 15 6.619 6.565 -0.827 1.00 0.00 O ATOM 239 ND2 ASN A 15 6.986 6.606 1.382 1.00 0.00 N ATOM 0 H ASN A 15 3.718 5.630 -1.323 1.00 0.00 H new ATOM 0 HA ASN A 15 4.498 4.941 1.384 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.297 7.495 -0.234 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.614 7.526 1.490 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.987 6.453 1.261 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.595 6.704 2.319 1.00 0.00 H new ATOM 246 N ASN A 16 1.644 6.419 0.680 1.00 0.00 N ATOM 247 CA ASN A 16 0.332 6.770 1.209 1.00 0.00 C ATOM 248 C ASN A 16 -0.743 5.948 0.519 1.00 0.00 C ATOM 249 O ASN A 16 -0.734 5.817 -0.703 1.00 0.00 O ATOM 250 CB ASN A 16 0.053 8.255 0.978 1.00 0.00 C ATOM 251 CG ASN A 16 1.166 9.147 1.485 1.00 0.00 C ATOM 252 OD1 ASN A 16 1.133 9.632 2.618 1.00 0.00 O ATOM 253 ND2 ASN A 16 2.174 9.355 0.652 1.00 0.00 N ATOM 0 H ASN A 16 1.754 6.596 -0.318 1.00 0.00 H new ATOM 0 HA ASN A 16 0.321 6.561 2.279 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.091 8.431 -0.088 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.879 8.526 1.474 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.962 9.935 0.940 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.163 8.935 -0.277 1.00 0.00 H new ATOM 260 N CYS A 17 -1.672 5.407 1.295 1.00 0.00 N ATOM 261 CA CYS A 17 -2.751 4.602 0.738 1.00 0.00 C ATOM 262 C CYS A 17 -3.735 5.487 -0.021 1.00 0.00 C ATOM 263 O CYS A 17 -4.029 6.611 0.397 1.00 0.00 O ATOM 264 CB CYS A 17 -3.481 3.848 1.851 1.00 0.00 C ATOM 265 SG CYS A 17 -2.388 2.968 2.990 1.00 0.00 S ATOM 0 H CYS A 17 -1.701 5.510 2.309 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.320 3.879 0.046 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.085 4.556 2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.169 3.133 1.400 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.917 1.906 2.406 1.00 0.00 H new ATOM 271 N GLY A 18 -4.224 4.981 -1.140 1.00 0.00 N ATOM 272 CA GLY A 18 -5.165 5.720 -1.953 1.00 0.00 C ATOM 273 C GLY A 18 -6.598 5.401 -1.595 1.00 0.00 C ATOM 274 O GLY A 18 -6.877 4.952 -0.479 1.00 0.00 O ATOM 0 H GLY A 18 -3.982 4.059 -1.504 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.990 6.789 -1.829 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.994 5.489 -3.005 1.00 0.00 H new ATOM 278 N LYS A 19 -7.505 5.653 -2.532 1.00 0.00 N ATOM 279 CA LYS A 19 -8.924 5.393 -2.326 1.00 0.00 C ATOM 280 C LYS A 19 -9.177 3.943 -1.917 1.00 0.00 C ATOM 281 O LYS A 19 -8.737 3.010 -2.590 1.00 0.00 O ATOM 282 CB LYS A 19 -9.724 5.756 -3.592 1.00 0.00 C ATOM 283 CG LYS A 19 -9.171 5.166 -4.889 1.00 0.00 C ATOM 284 CD LYS A 19 -9.755 3.796 -5.203 1.00 0.00 C ATOM 285 CE LYS A 19 -9.086 3.169 -6.418 1.00 0.00 C ATOM 286 NZ LYS A 19 -9.240 4.005 -7.638 1.00 0.00 N ATOM 0 H LYS A 19 -7.280 6.040 -3.448 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.265 6.025 -1.506 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.752 5.418 -3.465 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.755 6.841 -3.687 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.385 5.846 -5.714 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.086 5.086 -4.815 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.633 3.141 -4.341 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.826 3.889 -5.383 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.026 3.022 -6.212 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.515 2.183 -6.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.890 3.480 -8.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.244 4.237 -7.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.693 4.883 -7.529 1.00 0.00 H new ATOM 300 N ASN A 20 -9.860 3.775 -0.789 1.00 0.00 N ATOM 301 CA ASN A 20 -10.259 2.457 -0.292 1.00 0.00 C ATOM 302 C ASN A 20 -9.062 1.525 -0.148 1.00 0.00 C ATOM 303 O ASN A 20 -9.142 0.352 -0.496 1.00 0.00 O ATOM 304 CB ASN A 20 -11.295 1.817 -1.227 1.00 0.00 C ATOM 305 CG ASN A 20 -12.615 2.560 -1.239 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.802 3.507 -2.003 1.00 0.00 O ATOM 307 ND2 ASN A 20 -13.545 2.133 -0.400 1.00 0.00 N ATOM 0 H ASN A 20 -10.154 4.547 -0.191 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.701 2.605 0.693 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.893 1.785 -2.239 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.467 0.786 -0.919 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -14.455 2.592 -0.371 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.352 1.345 0.218 1.00 0.00 H new ATOM 314 N GLU A 21 -7.953 2.039 0.355 1.00 0.00 N ATOM 315 CA GLU A 21 -6.766 1.216 0.538 1.00 0.00 C ATOM 316 C GLU A 21 -6.307 1.216 1.986 1.00 0.00 C ATOM 317 O GLU A 21 -6.733 2.050 2.787 1.00 0.00 O ATOM 318 CB GLU A 21 -5.627 1.693 -0.366 1.00 0.00 C ATOM 319 CG GLU A 21 -5.873 1.430 -1.841 1.00 0.00 C ATOM 320 CD GLU A 21 -4.662 1.707 -2.701 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.919 2.666 -2.406 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.448 0.961 -3.679 1.00 0.00 O ATOM 0 H GLU A 21 -7.848 3.012 0.642 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.035 0.196 0.263 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.478 2.762 -0.216 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.704 1.197 -0.066 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.176 0.391 -1.973 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.703 2.050 -2.181 1.00 0.00 H new ATOM 329 N GLU A 22 -5.453 0.263 2.323 1.00 0.00 N ATOM 330 CA GLU A 22 -4.875 0.201 3.659 1.00 0.00 C ATOM 331 C GLU A 22 -3.486 -0.424 3.610 1.00 0.00 C ATOM 332 O GLU A 22 -3.132 -1.102 2.642 1.00 0.00 O ATOM 333 CB GLU A 22 -5.773 -0.605 4.602 1.00 0.00 C ATOM 334 CG GLU A 22 -5.705 -2.106 4.386 1.00 0.00 C ATOM 335 CD GLU A 22 -6.635 -2.860 5.306 1.00 0.00 C ATOM 336 OE1 GLU A 22 -6.424 -2.827 6.536 1.00 0.00 O ATOM 337 OE2 GLU A 22 -7.594 -3.475 4.804 1.00 0.00 O ATOM 0 H GLU A 22 -5.144 -0.477 1.693 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.793 1.219 4.039 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.493 -0.383 5.632 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.804 -0.276 4.474 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.958 -2.334 3.351 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.683 -2.448 4.547 1.00 0.00 H new ATOM 344 N LEU A 23 -2.713 -0.189 4.664 1.00 0.00 N ATOM 345 CA LEU A 23 -1.372 -0.738 4.790 1.00 0.00 C ATOM 346 C LEU A 23 -1.469 -2.214 5.164 1.00 0.00 C ATOM 347 O LEU A 23 -2.071 -2.565 6.177 1.00 0.00 O ATOM 348 CB LEU A 23 -0.609 0.033 5.874 1.00 0.00 C ATOM 349 CG LEU A 23 0.905 0.152 5.707 1.00 0.00 C ATOM 350 CD1 LEU A 23 1.468 1.104 6.749 1.00 0.00 C ATOM 351 CD2 LEU A 23 1.558 -1.203 5.832 1.00 0.00 C ATOM 0 H LEU A 23 -3.000 0.388 5.455 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.839 -0.643 3.844 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.024 1.040 5.929 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.807 -0.446 6.833 1.00 0.00 H new ATOM 0 HG LEU A 23 1.118 0.547 4.714 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.548 1.184 6.623 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.015 2.088 6.626 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.246 0.725 7.746 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.636 -1.100 5.710 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.342 -1.622 6.815 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.168 -1.867 5.061 1.00 0.00 H new ATOM 363 N ILE A 24 -0.893 -3.070 4.342 1.00 0.00 N ATOM 364 CA ILE A 24 -0.974 -4.508 4.555 1.00 0.00 C ATOM 365 C ILE A 24 0.392 -5.078 4.932 1.00 0.00 C ATOM 366 O ILE A 24 0.489 -6.012 5.721 1.00 0.00 O ATOM 367 CB ILE A 24 -1.515 -5.232 3.300 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.379 -5.800 2.460 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.330 -4.266 2.465 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.774 -7.022 1.689 1.00 0.00 C ATOM 0 H ILE A 24 -0.361 -2.796 3.516 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.669 -4.677 5.378 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.144 -6.059 3.629 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.031 -5.036 1.765 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.460 -6.044 3.111 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.710 -4.779 1.582 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.167 -3.892 3.055 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.701 -3.431 2.157 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.078 -7.379 1.111 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.095 -7.801 2.381 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.594 -6.777 1.014 1.00 0.00 H new ATOM 382 N ALA A 25 1.446 -4.509 4.367 1.00 0.00 N ATOM 383 CA ALA A 25 2.793 -5.011 4.575 1.00 0.00 C ATOM 384 C ALA A 25 3.807 -3.921 4.310 1.00 0.00 C ATOM 385 O ALA A 25 3.494 -2.910 3.689 1.00 0.00 O ATOM 386 CB ALA A 25 3.050 -6.211 3.670 1.00 0.00 C ATOM 0 H ALA A 25 1.392 -3.693 3.757 1.00 0.00 H new ATOM 0 HA ALA A 25 2.893 -5.329 5.613 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.063 -6.580 3.834 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.335 -7.000 3.900 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.937 -5.912 2.628 1.00 0.00 H new ATOM 392 N LEU A 26 5.012 -4.128 4.790 1.00 0.00 N ATOM 393 CA LEU A 26 6.077 -3.164 4.616 1.00 0.00 C ATOM 394 C LEU A 26 7.020 -3.615 3.512 1.00 0.00 C ATOM 395 O LEU A 26 7.361 -4.795 3.414 1.00 0.00 O ATOM 396 CB LEU A 26 6.820 -2.982 5.935 1.00 0.00 C ATOM 397 CG LEU A 26 6.072 -2.172 7.001 1.00 0.00 C ATOM 398 CD1 LEU A 26 6.896 -2.080 8.275 1.00 0.00 C ATOM 399 CD2 LEU A 26 5.731 -0.778 6.484 1.00 0.00 C ATOM 0 H LEU A 26 5.282 -4.964 5.309 1.00 0.00 H new ATOM 0 HA LEU A 26 5.654 -2.204 4.321 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.048 -3.966 6.344 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.773 -2.493 5.732 1.00 0.00 H new ATOM 0 HG LEU A 26 5.139 -2.688 7.228 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.350 -1.502 9.020 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.084 -3.082 8.660 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.845 -1.590 8.060 1.00 0.00 H new ATOM 0 HD21 LEU A 26 5.201 -0.223 7.258 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.649 -0.252 6.224 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.099 -0.862 5.600 1.00 0.00 H new ATOM 411 N CYS A 27 7.420 -2.677 2.674 1.00 0.00 N ATOM 412 CA CYS A 27 8.232 -2.979 1.509 1.00 0.00 C ATOM 413 C CYS A 27 9.603 -2.324 1.625 1.00 0.00 C ATOM 414 O CYS A 27 9.848 -1.545 2.549 1.00 0.00 O ATOM 415 CB CYS A 27 7.518 -2.485 0.250 1.00 0.00 C ATOM 416 SG CYS A 27 5.867 -3.188 0.024 1.00 0.00 S ATOM 0 H CYS A 27 7.193 -1.688 2.780 1.00 0.00 H new ATOM 0 HA CYS A 27 8.374 -4.058 1.447 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.438 -1.399 0.292 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.128 -2.726 -0.621 1.00 0.00 H new ATOM 0 HG CYS A 27 5.595 -3.257 -1.245 1.00 0.00 H new ATOM 422 N GLN A 28 10.493 -2.640 0.693 1.00 0.00 N ATOM 423 CA GLN A 28 11.807 -2.015 0.658 1.00 0.00 C ATOM 424 C GLN A 28 11.667 -0.548 0.277 1.00 0.00 C ATOM 425 O GLN A 28 10.577 -0.097 -0.089 1.00 0.00 O ATOM 426 CB GLN A 28 12.749 -2.714 -0.325 1.00 0.00 C ATOM 427 CG GLN A 28 13.102 -4.152 0.042 1.00 0.00 C ATOM 428 CD GLN A 28 11.928 -5.108 -0.062 1.00 0.00 C ATOM 429 OE1 GLN A 28 11.018 -4.907 -0.866 1.00 0.00 O ATOM 430 NE2 GLN A 28 11.941 -6.154 0.745 1.00 0.00 N ATOM 0 H GLN A 28 10.329 -3.323 -0.046 1.00 0.00 H new ATOM 0 HA GLN A 28 12.242 -2.104 1.654 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.290 -2.708 -1.314 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.670 -2.136 -0.398 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.902 -4.499 -0.611 1.00 0.00 H new ATOM 0 HG3 GLN A 28 13.490 -4.174 1.061 1.00 0.00 H new ATOM 0 HE21 GLN A 28 12.714 -6.285 1.398 1.00 0.00 H new ATOM 0 HE22 GLN A 28 11.178 -6.830 0.715 1.00 0.00 H new ATOM 439 N LYS A 29 12.768 0.190 0.378 1.00 0.00 N ATOM 440 CA LYS A 29 12.765 1.637 0.143 1.00 0.00 C ATOM 441 C LYS A 29 11.847 2.343 1.140 1.00 0.00 C ATOM 442 O LYS A 29 11.487 3.503 0.947 1.00 0.00 O ATOM 443 CB LYS A 29 12.300 1.948 -1.276 1.00 0.00 C ATOM 444 CG LYS A 29 13.182 1.362 -2.363 1.00 0.00 C ATOM 445 CD LYS A 29 12.596 1.597 -3.744 1.00 0.00 C ATOM 446 CE LYS A 29 11.256 0.894 -3.914 1.00 0.00 C ATOM 447 NZ LYS A 29 10.698 1.083 -5.278 1.00 0.00 N ATOM 0 H LYS A 29 13.682 -0.190 0.623 1.00 0.00 H new ATOM 0 HA LYS A 29 13.784 1.999 0.276 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.285 1.571 -1.405 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.256 3.030 -1.403 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.175 1.809 -2.307 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.304 0.292 -2.196 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.469 2.667 -3.908 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.294 1.239 -4.501 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.378 -0.171 -3.716 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.550 1.276 -3.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.786 0.589 -5.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.558 2.098 -5.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.360 0.695 -5.981 1.00 0.00 H new ATOM 461 N SER A 30 11.491 1.613 2.194 1.00 0.00 N ATOM 462 CA SER A 30 10.529 2.034 3.221 1.00 0.00 C ATOM 463 C SER A 30 9.151 2.350 2.625 1.00 0.00 C ATOM 464 O SER A 30 8.410 3.185 3.146 1.00 0.00 O ATOM 465 CB SER A 30 11.055 3.208 4.071 1.00 0.00 C ATOM 466 OG SER A 30 11.273 4.384 3.307 1.00 0.00 O ATOM 0 H SER A 30 11.873 0.683 2.366 1.00 0.00 H new ATOM 0 HA SER A 30 10.407 1.183 3.891 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.341 3.424 4.866 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.988 2.914 4.551 1.00 0.00 H new ATOM 0 HG SER A 30 10.982 4.233 2.384 1.00 0.00 H new ATOM 472 N LEU A 31 8.818 1.678 1.524 1.00 0.00 N ATOM 473 CA LEU A 31 7.475 1.739 0.964 1.00 0.00 C ATOM 474 C LEU A 31 6.553 0.797 1.731 1.00 0.00 C ATOM 475 O LEU A 31 7.019 -0.029 2.515 1.00 0.00 O ATOM 476 CB LEU A 31 7.506 1.349 -0.520 1.00 0.00 C ATOM 477 CG LEU A 31 7.897 2.461 -1.505 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.706 3.351 -1.805 1.00 0.00 C ATOM 479 CD2 LEU A 31 9.041 3.311 -0.979 1.00 0.00 C ATOM 0 H LEU A 31 9.464 1.085 1.003 1.00 0.00 H new ATOM 0 HA LEU A 31 7.098 2.758 1.053 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.205 0.522 -0.642 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.520 0.977 -0.797 1.00 0.00 H new ATOM 0 HG LEU A 31 8.229 1.971 -2.420 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.003 4.133 -2.504 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.907 2.754 -2.245 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.351 3.807 -0.881 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.284 4.084 -1.707 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.745 3.778 -0.039 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.915 2.682 -0.812 1.00 0.00 H new ATOM 491 N LYS A 32 5.253 0.926 1.523 1.00 0.00 N ATOM 492 CA LYS A 32 4.295 0.050 2.184 1.00 0.00 C ATOM 493 C LYS A 32 3.341 -0.547 1.163 1.00 0.00 C ATOM 494 O LYS A 32 2.899 0.136 0.243 1.00 0.00 O ATOM 495 CB LYS A 32 3.487 0.802 3.252 1.00 0.00 C ATOM 496 CG LYS A 32 4.327 1.570 4.265 1.00 0.00 C ATOM 497 CD LYS A 32 4.694 2.958 3.753 1.00 0.00 C ATOM 498 CE LYS A 32 5.455 3.767 4.793 1.00 0.00 C ATOM 499 NZ LYS A 32 4.620 4.077 5.985 1.00 0.00 N ATOM 0 H LYS A 32 4.837 1.624 0.906 1.00 0.00 H new ATOM 0 HA LYS A 32 4.859 -0.744 2.673 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.815 1.501 2.754 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.863 0.086 3.787 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.776 1.661 5.201 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.236 1.010 4.484 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.301 2.863 2.852 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.787 3.492 3.471 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.340 3.213 5.106 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.803 4.697 4.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.108 4.779 6.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.704 4.461 5.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.464 3.208 6.535 1.00 0.00 H new ATOM 513 N CYS A 33 3.024 -1.818 1.328 1.00 0.00 N ATOM 514 CA CYS A 33 2.104 -2.485 0.435 1.00 0.00 C ATOM 515 C CYS A 33 0.683 -2.113 0.813 1.00 0.00 C ATOM 516 O CYS A 33 0.230 -2.422 1.913 1.00 0.00 O ATOM 517 CB CYS A 33 2.286 -4.001 0.501 1.00 0.00 C ATOM 518 SG CYS A 33 1.214 -4.921 -0.625 1.00 0.00 S ATOM 0 H CYS A 33 3.393 -2.407 2.075 1.00 0.00 H new ATOM 0 HA CYS A 33 2.307 -2.165 -0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.325 -4.242 0.275 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.096 -4.335 1.521 1.00 0.00 H new ATOM 0 HG CYS A 33 1.939 -5.515 -1.526 1.00 0.00 H new ATOM 524 N CYS A 34 0.000 -1.422 -0.079 1.00 0.00 N ATOM 525 CA CYS A 34 -1.373 -1.034 0.165 1.00 0.00 C ATOM 526 C CYS A 34 -2.310 -1.811 -0.746 1.00 0.00 C ATOM 527 O CYS A 34 -2.026 -2.000 -1.932 1.00 0.00 O ATOM 528 CB CYS A 34 -1.542 0.471 -0.034 1.00 0.00 C ATOM 529 SG CYS A 34 -0.497 1.467 1.057 1.00 0.00 S ATOM 0 H CYS A 34 0.374 -1.119 -0.978 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.628 -1.271 1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.313 0.720 -1.070 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.586 0.737 0.134 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.127 2.555 1.387 1.00 0.00 H new ATOM 535 N ARG A 35 -3.408 -2.285 -0.175 1.00 0.00 N ATOM 536 CA ARG A 35 -4.373 -3.075 -0.925 1.00 0.00 C ATOM 537 C ARG A 35 -5.660 -2.291 -1.132 1.00 0.00 C ATOM 538 O ARG A 35 -6.126 -1.596 -0.223 1.00 0.00 O ATOM 539 CB ARG A 35 -4.671 -4.394 -0.197 1.00 0.00 C ATOM 540 CG ARG A 35 -5.428 -4.224 1.114 1.00 0.00 C ATOM 541 CD ARG A 35 -5.376 -5.481 1.973 1.00 0.00 C ATOM 542 NE ARG A 35 -6.289 -5.401 3.110 1.00 0.00 N ATOM 543 CZ ARG A 35 -6.566 -6.415 3.925 1.00 0.00 C ATOM 544 NH1 ARG A 35 -5.975 -7.594 3.760 1.00 0.00 N ATOM 545 NH2 ARG A 35 -7.416 -6.234 4.921 1.00 0.00 N ATOM 0 H ARG A 35 -3.652 -2.136 0.804 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.942 -3.303 -1.900 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.251 -5.038 -0.858 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.730 -4.907 0.003 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.005 -3.388 1.670 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.467 -3.973 0.902 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.630 -6.348 1.363 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.359 -5.632 2.334 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.745 -4.507 3.291 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.303 -7.726 3.004 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.193 -8.366 4.390 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.853 -5.323 5.059 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.635 -7.006 5.551 1.00 0.00 H new ATOM 559 N THR A 36 -6.210 -2.396 -2.334 1.00 0.00 N ATOM 560 CA THR A 36 -7.482 -1.776 -2.655 1.00 0.00 C ATOM 561 C THR A 36 -8.626 -2.669 -2.186 1.00 0.00 C ATOM 562 O THR A 36 -8.812 -3.783 -2.683 1.00 0.00 O ATOM 563 CB THR A 36 -7.607 -1.518 -4.169 1.00 0.00 C ATOM 564 OG1 THR A 36 -6.367 -1.005 -4.684 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.725 -0.525 -4.458 1.00 0.00 C ATOM 0 H THR A 36 -5.788 -2.910 -3.107 1.00 0.00 H new ATOM 0 HA THR A 36 -7.534 -0.817 -2.140 1.00 0.00 H new ATOM 0 HB THR A 36 -7.843 -2.464 -4.657 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.993 -0.357 -4.051 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.795 -0.358 -5.533 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.670 -0.924 -4.091 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.511 0.419 -3.957 1.00 0.00 H new ATOM 573 N ILE A 37 -9.365 -2.176 -1.208 1.00 0.00 N ATOM 574 CA ILE A 37 -10.424 -2.925 -0.559 1.00 0.00 C ATOM 575 C ILE A 37 -11.581 -3.236 -1.502 1.00 0.00 C ATOM 576 O ILE A 37 -12.382 -2.363 -1.839 1.00 0.00 O ATOM 577 CB ILE A 37 -10.929 -2.135 0.663 1.00 0.00 C ATOM 578 CG1 ILE A 37 -9.758 -1.870 1.614 1.00 0.00 C ATOM 579 CG2 ILE A 37 -12.065 -2.857 1.374 1.00 0.00 C ATOM 580 CD1 ILE A 37 -8.907 -3.090 1.897 1.00 0.00 C ATOM 0 H ILE A 37 -9.244 -1.233 -0.838 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.010 -3.883 -0.243 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.334 -1.183 0.319 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.127 -1.090 1.188 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.148 -1.485 2.556 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.392 -2.267 2.230 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.899 -2.990 0.685 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.718 -3.832 1.717 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.100 -2.820 2.578 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.523 -3.865 2.353 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.485 -3.464 0.964 1.00 0.00 H new ATOM 592 N GLN A 38 -11.648 -4.489 -1.927 1.00 0.00 N ATOM 593 CA GLN A 38 -12.750 -4.965 -2.749 1.00 0.00 C ATOM 594 C GLN A 38 -13.683 -5.832 -1.908 1.00 0.00 C ATOM 595 O GLN A 38 -13.221 -6.701 -1.166 1.00 0.00 O ATOM 596 CB GLN A 38 -12.218 -5.764 -3.939 1.00 0.00 C ATOM 597 CG GLN A 38 -11.382 -4.938 -4.904 1.00 0.00 C ATOM 598 CD GLN A 38 -10.883 -5.750 -6.083 1.00 0.00 C ATOM 599 OE1 GLN A 38 -11.522 -6.716 -6.502 1.00 0.00 O ATOM 600 NE2 GLN A 38 -9.737 -5.369 -6.622 1.00 0.00 N ATOM 0 H GLN A 38 -10.947 -5.199 -1.714 1.00 0.00 H new ATOM 0 HA GLN A 38 -13.305 -4.107 -3.128 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -11.616 -6.594 -3.568 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -13.059 -6.197 -4.480 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -11.976 -4.101 -5.269 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -10.530 -4.516 -4.371 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.239 -4.563 -6.245 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.351 -5.881 -7.415 1.00 0.00 H new ATOM 609 N PRO A 39 -15.004 -5.598 -1.994 1.00 0.00 N ATOM 610 CA PRO A 39 -15.996 -6.354 -1.223 1.00 0.00 C ATOM 611 C PRO A 39 -16.053 -7.825 -1.629 1.00 0.00 C ATOM 612 O PRO A 39 -16.277 -8.156 -2.795 1.00 0.00 O ATOM 613 CB PRO A 39 -17.328 -5.664 -1.549 1.00 0.00 C ATOM 614 CG PRO A 39 -16.962 -4.360 -2.168 1.00 0.00 C ATOM 615 CD PRO A 39 -15.639 -4.577 -2.840 1.00 0.00 C ATOM 0 HA PRO A 39 -15.754 -6.356 -0.160 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -17.926 -6.268 -2.232 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -17.924 -5.517 -0.648 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -17.718 -4.044 -2.887 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -16.892 -3.576 -1.414 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -15.759 -4.921 -3.867 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -15.050 -3.661 -2.878 1.00 0.00 H new ATOM 623 N SER A 40 -15.836 -8.701 -0.662 1.00 0.00 N ATOM 624 CA SER A 40 -15.883 -10.138 -0.892 1.00 0.00 C ATOM 625 C SER A 40 -16.674 -10.801 0.231 1.00 0.00 C ATOM 626 O SER A 40 -17.651 -10.226 0.712 1.00 0.00 O ATOM 627 CB SER A 40 -14.457 -10.688 -0.957 1.00 0.00 C ATOM 628 OG SER A 40 -13.688 -9.961 -1.899 1.00 0.00 O ATOM 0 H SER A 40 -15.623 -8.439 0.301 1.00 0.00 H new ATOM 0 HA SER A 40 -16.379 -10.352 -1.839 1.00 0.00 H new ATOM 0 HB2 SER A 40 -13.992 -10.626 0.027 1.00 0.00 H new ATOM 0 HB3 SER A 40 -14.480 -11.742 -1.233 1.00 0.00 H new ATOM 0 HG SER A 40 -12.778 -10.324 -1.928 1.00 0.00 H new ATOM 634 N GLY A 41 -16.285 -12.008 0.626 1.00 0.00 N ATOM 635 CA GLY A 41 -16.867 -12.611 1.810 1.00 0.00 C ATOM 636 C GLY A 41 -16.627 -11.736 3.020 1.00 0.00 C ATOM 637 O GLY A 41 -15.475 -11.423 3.331 1.00 0.00 O ATOM 0 H GLY A 41 -15.583 -12.576 0.152 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -17.938 -12.755 1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -16.433 -13.597 1.975 1.00 0.00 H new ATOM 641 N SER A 42 -17.704 -11.329 3.692 1.00 0.00 N ATOM 642 CA SER A 42 -17.616 -10.321 4.738 1.00 0.00 C ATOM 643 C SER A 42 -17.076 -9.029 4.129 1.00 0.00 C ATOM 644 O SER A 42 -17.397 -8.694 2.989 1.00 0.00 O ATOM 645 CB SER A 42 -16.709 -10.812 5.871 1.00 0.00 C ATOM 646 OG SER A 42 -17.133 -12.078 6.355 1.00 0.00 O ATOM 0 H SER A 42 -18.646 -11.684 3.528 1.00 0.00 H new ATOM 0 HA SER A 42 -18.604 -10.135 5.160 1.00 0.00 H new ATOM 0 HB2 SER A 42 -15.682 -10.882 5.514 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.715 -10.088 6.685 1.00 0.00 H new ATOM 0 HG SER A 42 -16.536 -12.369 7.076 1.00 0.00 H new ATOM 652 N ILE A 43 -16.286 -8.293 4.884 1.00 0.00 N ATOM 653 CA ILE A 43 -15.578 -7.157 4.327 1.00 0.00 C ATOM 654 C ILE A 43 -14.333 -7.611 3.573 1.00 0.00 C ATOM 655 O ILE A 43 -14.358 -7.771 2.351 1.00 0.00 O ATOM 656 CB ILE A 43 -15.172 -6.128 5.402 1.00 0.00 C ATOM 657 CG1 ILE A 43 -14.945 -6.813 6.756 1.00 0.00 C ATOM 658 CG2 ILE A 43 -16.229 -5.044 5.522 1.00 0.00 C ATOM 659 CD1 ILE A 43 -14.207 -5.948 7.753 1.00 0.00 C ATOM 0 H ILE A 43 -16.118 -8.458 5.876 1.00 0.00 H new ATOM 0 HA ILE A 43 -16.271 -6.672 3.640 1.00 0.00 H new ATOM 0 HB ILE A 43 -14.234 -5.665 5.096 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -15.910 -7.097 7.177 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -14.383 -7.733 6.599 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -15.928 -4.325 6.284 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -16.337 -4.534 4.565 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -17.181 -5.494 5.803 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -14.082 -6.496 8.687 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -13.228 -5.685 7.352 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -14.779 -5.039 7.939 1.00 0.00 H new ATOM 671 N ILE A 44 -13.252 -7.841 4.311 1.00 0.00 N ATOM 672 CA ILE A 44 -11.967 -8.171 3.724 1.00 0.00 C ATOM 673 C ILE A 44 -11.168 -9.101 4.627 1.00 0.00 C ATOM 674 O ILE A 44 -11.679 -9.598 5.632 1.00 0.00 O ATOM 675 CB ILE A 44 -11.139 -6.897 3.481 1.00 0.00 C ATOM 676 CG1 ILE A 44 -11.191 -5.986 4.717 1.00 0.00 C ATOM 677 CG2 ILE A 44 -11.633 -6.168 2.245 1.00 0.00 C ATOM 678 CD1 ILE A 44 -10.474 -4.663 4.546 1.00 0.00 C ATOM 0 H ILE A 44 -13.246 -7.803 5.330 1.00 0.00 H new ATOM 0 HA ILE A 44 -12.167 -8.672 2.777 1.00 0.00 H new ATOM 0 HB ILE A 44 -10.101 -7.181 3.310 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -12.234 -5.791 4.967 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -10.754 -6.516 5.563 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -11.036 -5.270 2.089 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -11.541 -6.820 1.377 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -12.678 -5.890 2.380 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -10.559 -4.082 5.464 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -9.422 -4.845 4.328 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -10.924 -4.109 3.722 1.00 0.00 H new ATOM 690 N ASP A 45 -9.917 -9.322 4.253 1.00 0.00 N ATOM 691 CA ASP A 45 -8.990 -10.119 5.043 1.00 0.00 C ATOM 692 C ASP A 45 -8.684 -9.435 6.370 1.00 0.00 C ATOM 693 O ASP A 45 -9.023 -10.003 7.427 1.00 0.00 O ATOM 694 CB ASP A 45 -7.702 -10.349 4.252 1.00 0.00 C ATOM 695 CG ASP A 45 -6.538 -10.767 5.127 1.00 0.00 C ATOM 696 OD1 ASP A 45 -6.525 -11.921 5.600 1.00 0.00 O ATOM 697 OD2 ASP A 45 -5.622 -9.941 5.331 1.00 0.00 O ATOM 698 OXT ASP A 45 -8.130 -8.317 6.356 1.00 0.00 O ATOM 0 H ASP A 45 -9.515 -8.953 3.391 1.00 0.00 H new ATOM 0 HA ASP A 45 -9.453 -11.082 5.259 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -7.877 -11.117 3.498 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -7.440 -9.434 3.721 1.00 0.00 H new TER 703 ASP A 45