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 -78:sc= 1.26 USER MOD Set 1.2: A 34 CYS SG : rot -140:sc= 0.486 USER MOD Set 2.1: A 6 CYS SG : rot -146:sc= -4.91! USER MOD Set 2.2: A 13 CYS SG : rot -39:sc= 2.33 USER MOD Set 2.3: A 27 CYS SG : rot -165:sc= 0.121 USER MOD Set 2.4: A 33 CYS SG : rot -124:sc= -2.76! USER MOD Single : A 1 PHE N :NH3+ 147:sc= 0.0928 (180deg=0.0192) USER MOD Single : A 5 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0586) USER MOD Single : A 7 ASN : amide:sc= -0.0371 X(o=-0.037,f=-0.37!) USER MOD Single : A 8 LYS NZ :NH3+ -166:sc= -0.0286 (180deg=-0.245) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0333 USER MOD Single : A 14 LYS NZ :NH3+ -127:sc= -0.48 (180deg=-2.08!) USER MOD Single : A 15 ASN : amide:sc= -1.17 K(o=-1.2,f=0) USER MOD Single : A 16 ASN : amide:sc=-0.000498 X(o=-0.0005,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -179:sc= 1.28 (180deg=1.25) USER MOD Single : A 20 ASN : amide:sc= -0.098 X(o=-0.098,f=-0.098) USER MOD Single : A 28 GLN : amide:sc= -1.09 K(o=-1.1,f=-0.0087) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -170:sc=-0.00131 (180deg=-0.105) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.42) 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 9.102 -11.623 0.996 1.00 0.00 N ATOM 2 CA PHE A 1 8.153 -12.760 0.962 1.00 0.00 C ATOM 3 C PHE A 1 6.736 -12.330 1.333 1.00 0.00 C ATOM 4 O PHE A 1 5.780 -12.703 0.649 1.00 0.00 O ATOM 5 CB PHE A 1 8.619 -13.878 1.896 1.00 0.00 C ATOM 6 CG PHE A 1 9.906 -14.516 1.466 1.00 0.00 C ATOM 7 CD1 PHE A 1 9.907 -15.517 0.511 1.00 0.00 C ATOM 8 CD2 PHE A 1 11.113 -14.115 2.013 1.00 0.00 C ATOM 9 CE1 PHE A 1 11.086 -16.107 0.109 1.00 0.00 C ATOM 10 CE2 PHE A 1 12.295 -14.703 1.615 1.00 0.00 C ATOM 11 CZ PHE A 1 12.282 -15.699 0.662 1.00 0.00 C ATOM 0 H1 PHE A 1 10.039 -11.962 1.295 1.00 0.00 H new ATOM 0 H2 PHE A 1 9.172 -11.201 0.048 1.00 0.00 H new ATOM 0 H3 PHE A 1 8.762 -10.907 1.669 1.00 0.00 H new ATOM 0 HA PHE A 1 8.133 -13.132 -0.062 1.00 0.00 H new ATOM 0 HB2 PHE A 1 8.740 -13.474 2.901 1.00 0.00 H new ATOM 0 HB3 PHE A 1 7.844 -14.642 1.951 1.00 0.00 H new ATOM 0 HD1 PHE A 1 8.973 -15.840 0.075 1.00 0.00 H new ATOM 0 HD2 PHE A 1 11.129 -13.334 2.759 1.00 0.00 H new ATOM 0 HE1 PHE A 1 11.073 -16.887 -0.638 1.00 0.00 H new ATOM 0 HE2 PHE A 1 13.231 -14.383 2.050 1.00 0.00 H new ATOM 0 HZ PHE A 1 13.207 -16.159 0.349 1.00 0.00 H new ATOM 21 N PHE A 2 6.596 -11.546 2.405 1.00 0.00 N ATOM 22 CA PHE A 2 5.277 -11.121 2.874 1.00 0.00 C ATOM 23 C PHE A 2 4.502 -10.387 1.783 1.00 0.00 C ATOM 24 O PHE A 2 3.481 -10.875 1.297 1.00 0.00 O ATOM 25 CB PHE A 2 5.394 -10.229 4.112 1.00 0.00 C ATOM 26 CG PHE A 2 5.903 -10.940 5.334 1.00 0.00 C ATOM 27 CD1 PHE A 2 5.239 -12.050 5.832 1.00 0.00 C ATOM 28 CD2 PHE A 2 7.043 -10.498 5.986 1.00 0.00 C ATOM 29 CE1 PHE A 2 5.702 -12.704 6.956 1.00 0.00 C ATOM 30 CE2 PHE A 2 7.511 -11.149 7.111 1.00 0.00 C ATOM 31 CZ PHE A 2 6.840 -12.253 7.596 1.00 0.00 C ATOM 0 H PHE A 2 7.376 -11.195 2.961 1.00 0.00 H new ATOM 0 HA PHE A 2 4.728 -12.024 3.139 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.060 -9.396 3.885 1.00 0.00 H new ATOM 0 HB3 PHE A 2 4.415 -9.803 4.334 1.00 0.00 H new ATOM 0 HD1 PHE A 2 4.349 -12.407 5.335 1.00 0.00 H new ATOM 0 HD2 PHE A 2 7.572 -9.635 5.610 1.00 0.00 H new ATOM 0 HE1 PHE A 2 5.175 -13.567 7.335 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.401 -10.794 7.610 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.204 -12.764 8.475 1.00 0.00 H new ATOM 41 N ASP A 3 4.993 -9.227 1.373 1.00 0.00 N ATOM 42 CA ASP A 3 4.295 -8.446 0.362 1.00 0.00 C ATOM 43 C ASP A 3 4.627 -8.931 -1.035 1.00 0.00 C ATOM 44 O ASP A 3 4.132 -8.396 -2.027 1.00 0.00 O ATOM 45 CB ASP A 3 4.573 -6.953 0.496 1.00 0.00 C ATOM 46 CG ASP A 3 6.023 -6.588 0.269 1.00 0.00 C ATOM 47 OD1 ASP A 3 6.857 -6.856 1.160 1.00 0.00 O ATOM 48 OD2 ASP A 3 6.336 -6.026 -0.801 1.00 0.00 O ATOM 0 H ASP A 3 5.858 -8.810 1.718 1.00 0.00 H new ATOM 0 HA ASP A 3 3.228 -8.595 0.531 1.00 0.00 H new ATOM 0 HB2 ASP A 3 3.954 -6.410 -0.218 1.00 0.00 H new ATOM 0 HB3 ASP A 3 4.275 -6.624 1.491 1.00 0.00 H new ATOM 53 N GLU A 4 5.453 -9.955 -1.111 1.00 0.00 N ATOM 54 CA GLU A 4 5.624 -10.686 -2.353 1.00 0.00 C ATOM 55 C GLU A 4 4.329 -11.440 -2.619 1.00 0.00 C ATOM 56 O GLU A 4 3.835 -11.511 -3.748 1.00 0.00 O ATOM 57 CB GLU A 4 6.795 -11.662 -2.254 1.00 0.00 C ATOM 58 CG GLU A 4 7.108 -12.365 -3.562 1.00 0.00 C ATOM 59 CD GLU A 4 8.013 -13.561 -3.377 1.00 0.00 C ATOM 60 OE1 GLU A 4 9.231 -13.370 -3.189 1.00 0.00 O ATOM 61 OE2 GLU A 4 7.513 -14.702 -3.436 1.00 0.00 O ATOM 0 H GLU A 4 6.014 -10.300 -0.332 1.00 0.00 H new ATOM 0 HA GLU A 4 5.845 -9.997 -3.168 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.681 -11.122 -1.920 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.571 -12.410 -1.493 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.177 -12.687 -4.029 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.580 -11.659 -4.246 1.00 0.00 H new ATOM 68 N LYS A 5 3.769 -11.973 -1.541 1.00 0.00 N ATOM 69 CA LYS A 5 2.470 -12.610 -1.586 1.00 0.00 C ATOM 70 C LYS A 5 1.398 -11.546 -1.785 1.00 0.00 C ATOM 71 O LYS A 5 0.378 -11.794 -2.423 1.00 0.00 O ATOM 72 CB LYS A 5 2.222 -13.395 -0.296 1.00 0.00 C ATOM 73 CG LYS A 5 1.037 -14.347 -0.357 1.00 0.00 C ATOM 74 CD LYS A 5 1.203 -15.375 -1.466 1.00 0.00 C ATOM 75 CE LYS A 5 0.246 -16.544 -1.299 1.00 0.00 C ATOM 76 NZ LYS A 5 -1.174 -16.111 -1.236 1.00 0.00 N ATOM 0 H LYS A 5 4.204 -11.974 -0.618 1.00 0.00 H new ATOM 0 HA LYS A 5 2.434 -13.311 -2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.119 -13.966 -0.054 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.064 -12.689 0.520 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.929 -14.857 0.600 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.121 -13.779 -0.520 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.031 -14.899 -2.431 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.229 -15.743 -1.470 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.375 -17.237 -2.131 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.497 -17.088 -0.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.792 -16.948 -1.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.329 -15.554 -0.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.396 -15.528 -2.068 1.00 0.00 H new ATOM 90 N CYS A 6 1.646 -10.349 -1.251 1.00 0.00 N ATOM 91 CA CYS A 6 0.751 -9.220 -1.476 1.00 0.00 C ATOM 92 C CYS A 6 0.726 -8.863 -2.960 1.00 0.00 C ATOM 93 O CYS A 6 -0.318 -8.515 -3.505 1.00 0.00 O ATOM 94 CB CYS A 6 1.168 -7.996 -0.652 1.00 0.00 C ATOM 95 SG CYS A 6 -0.032 -6.647 -0.713 1.00 0.00 S ATOM 0 H CYS A 6 2.454 -10.140 -0.664 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.247 -9.516 -1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.312 -8.298 0.385 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.130 -7.633 -1.015 1.00 0.00 H new ATOM 0 HG CYS A 6 0.593 -5.508 -0.667 1.00 0.00 H new ATOM 101 N ASN A 7 1.880 -8.967 -3.611 1.00 0.00 N ATOM 102 CA ASN A 7 1.976 -8.723 -5.047 1.00 0.00 C ATOM 103 C ASN A 7 1.062 -9.690 -5.790 1.00 0.00 C ATOM 104 O ASN A 7 0.386 -9.318 -6.750 1.00 0.00 O ATOM 105 CB ASN A 7 3.421 -8.900 -5.524 1.00 0.00 C ATOM 106 CG ASN A 7 3.685 -8.247 -6.872 1.00 0.00 C ATOM 107 OD1 ASN A 7 2.780 -8.082 -7.690 1.00 0.00 O ATOM 108 ND2 ASN A 7 4.931 -7.873 -7.114 1.00 0.00 N ATOM 0 H ASN A 7 2.763 -9.219 -3.167 1.00 0.00 H new ATOM 0 HA ASN A 7 1.666 -7.699 -5.253 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.097 -8.476 -4.782 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.648 -9.964 -5.591 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.168 -7.432 -8.003 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.655 -8.026 -6.412 1.00 0.00 H new ATOM 115 N LYS A 8 1.041 -10.934 -5.325 1.00 0.00 N ATOM 116 CA LYS A 8 0.137 -11.948 -5.865 1.00 0.00 C ATOM 117 C LYS A 8 -1.321 -11.563 -5.600 1.00 0.00 C ATOM 118 O LYS A 8 -2.196 -11.781 -6.439 1.00 0.00 O ATOM 119 CB LYS A 8 0.448 -13.314 -5.245 1.00 0.00 C ATOM 120 CG LYS A 8 -0.464 -14.435 -5.721 1.00 0.00 C ATOM 121 CD LYS A 8 -0.314 -14.695 -7.212 1.00 0.00 C ATOM 122 CE LYS A 8 -1.239 -15.808 -7.677 1.00 0.00 C ATOM 123 NZ LYS A 8 -0.971 -17.089 -6.971 1.00 0.00 N ATOM 0 H LYS A 8 1.642 -11.268 -4.572 1.00 0.00 H new ATOM 0 HA LYS A 8 0.286 -12.009 -6.943 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.480 -13.578 -5.474 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.372 -13.234 -4.161 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.237 -15.347 -5.169 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.500 -14.179 -5.500 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.534 -13.782 -7.766 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.719 -14.962 -7.434 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.275 -15.512 -7.510 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.119 -15.954 -8.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.446 -17.867 -7.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.054 -17.266 -6.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.333 -17.031 -5.998 1.00 0.00 H new ATOM 137 N LEU A 9 -1.570 -10.980 -4.430 1.00 0.00 N ATOM 138 CA LEU A 9 -2.902 -10.493 -4.068 1.00 0.00 C ATOM 139 C LEU A 9 -3.171 -9.131 -4.705 1.00 0.00 C ATOM 140 O LEU A 9 -4.191 -8.497 -4.432 1.00 0.00 O ATOM 141 CB LEU A 9 -3.049 -10.399 -2.543 1.00 0.00 C ATOM 142 CG LEU A 9 -3.510 -11.680 -1.832 1.00 0.00 C ATOM 143 CD1 LEU A 9 -4.927 -12.041 -2.246 1.00 0.00 C ATOM 144 CD2 LEU A 9 -2.567 -12.840 -2.116 1.00 0.00 C ATOM 0 H LEU A 9 -0.862 -10.832 -3.711 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.635 -11.205 -4.446 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.089 -10.099 -2.123 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.759 -9.604 -2.314 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.495 -11.487 -0.759 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.236 -12.951 -1.732 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.602 -11.227 -1.980 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.961 -12.204 -3.323 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.921 -13.732 -1.599 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.538 -13.031 -3.189 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.566 -12.590 -1.764 1.00 0.00 H new ATOM 156 N LYS A 10 -2.226 -8.690 -5.532 1.00 0.00 N ATOM 157 CA LYS A 10 -2.364 -7.479 -6.342 1.00 0.00 C ATOM 158 C LYS A 10 -2.308 -6.217 -5.485 1.00 0.00 C ATOM 159 O LYS A 10 -2.914 -5.196 -5.817 1.00 0.00 O ATOM 160 CB LYS A 10 -3.662 -7.511 -7.163 1.00 0.00 C ATOM 161 CG LYS A 10 -3.773 -8.715 -8.088 1.00 0.00 C ATOM 162 CD LYS A 10 -2.685 -8.720 -9.153 1.00 0.00 C ATOM 163 CE LYS A 10 -2.854 -7.570 -10.134 1.00 0.00 C ATOM 164 NZ LYS A 10 -1.846 -7.616 -11.224 1.00 0.00 N ATOM 0 H LYS A 10 -1.334 -9.167 -5.661 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.518 -7.453 -7.029 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.513 -7.508 -6.481 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.727 -6.600 -7.758 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.709 -9.631 -7.500 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.751 -8.713 -8.569 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.708 -8.650 -8.675 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.709 -9.666 -9.694 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.855 -7.604 -10.564 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.769 -6.623 -9.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.997 -6.815 -11.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.891 -7.557 -10.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.944 -8.508 -11.750 1.00 0.00 H new ATOM 178 N GLY A 11 -1.570 -6.290 -4.390 1.00 0.00 N ATOM 179 CA GLY A 11 -1.361 -5.124 -3.560 1.00 0.00 C ATOM 180 C GLY A 11 -0.168 -4.319 -4.032 1.00 0.00 C ATOM 181 O GLY A 11 0.922 -4.865 -4.209 1.00 0.00 O ATOM 0 H GLY A 11 -1.110 -7.139 -4.060 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.254 -4.499 -3.576 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.207 -5.434 -2.526 1.00 0.00 H new ATOM 185 N THR A 12 -0.370 -3.032 -4.247 1.00 0.00 N ATOM 186 CA THR A 12 0.682 -2.170 -4.762 1.00 0.00 C ATOM 187 C THR A 12 1.431 -1.468 -3.639 1.00 0.00 C ATOM 188 O THR A 12 0.818 -0.925 -2.718 1.00 0.00 O ATOM 189 CB THR A 12 0.102 -1.123 -5.721 1.00 0.00 C ATOM 190 OG1 THR A 12 -1.161 -0.655 -5.222 1.00 0.00 O ATOM 191 CG2 THR A 12 -0.068 -1.705 -7.112 1.00 0.00 C ATOM 0 H THR A 12 -1.256 -2.558 -4.073 1.00 0.00 H new ATOM 0 HA THR A 12 1.385 -2.806 -5.301 1.00 0.00 H new ATOM 0 HB THR A 12 0.796 -0.285 -5.784 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.528 0.015 -5.836 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.481 -0.946 -7.776 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.901 -2.031 -7.491 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.746 -2.557 -7.069 1.00 0.00 H new ATOM 199 N CYS A 13 2.753 -1.478 -3.714 1.00 0.00 N ATOM 200 CA CYS A 13 3.568 -0.814 -2.710 1.00 0.00 C ATOM 201 C CYS A 13 3.647 0.679 -2.999 1.00 0.00 C ATOM 202 O CYS A 13 4.297 1.110 -3.953 1.00 0.00 O ATOM 203 CB CYS A 13 4.973 -1.421 -2.653 1.00 0.00 C ATOM 204 SG CYS A 13 4.992 -3.224 -2.769 1.00 0.00 S ATOM 0 H CYS A 13 3.282 -1.936 -4.456 1.00 0.00 H new ATOM 0 HA CYS A 13 3.097 -0.961 -1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.571 -1.007 -3.465 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.451 -1.121 -1.721 1.00 0.00 H new ATOM 0 HG CYS A 13 3.998 -3.713 -2.088 1.00 0.00 H new ATOM 210 N LYS A 14 2.962 1.460 -2.184 1.00 0.00 N ATOM 211 CA LYS A 14 2.969 2.906 -2.316 1.00 0.00 C ATOM 212 C LYS A 14 3.339 3.542 -0.985 1.00 0.00 C ATOM 213 O LYS A 14 3.417 2.848 0.027 1.00 0.00 O ATOM 214 CB LYS A 14 1.608 3.416 -2.802 1.00 0.00 C ATOM 215 CG LYS A 14 0.432 2.854 -2.020 1.00 0.00 C ATOM 216 CD LYS A 14 -0.893 3.520 -2.382 1.00 0.00 C ATOM 217 CE LYS A 14 -1.257 3.352 -3.851 1.00 0.00 C ATOM 218 NZ LYS A 14 -0.599 4.361 -4.725 1.00 0.00 N ATOM 0 H LYS A 14 2.388 1.113 -1.416 1.00 0.00 H new ATOM 0 HA LYS A 14 3.714 3.187 -3.060 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.592 4.504 -2.734 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.489 3.160 -3.855 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.357 1.783 -2.206 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.617 2.981 -0.953 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.687 3.098 -1.765 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.837 4.583 -2.146 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.973 2.352 -4.179 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.338 3.429 -3.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.318 4.840 -5.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.106 5.062 -4.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.087 3.887 -5.346 1.00 0.00 H new ATOM 232 N ASN A 15 3.579 4.840 -0.977 1.00 0.00 N ATOM 233 CA ASN A 15 3.973 5.513 0.252 1.00 0.00 C ATOM 234 C ASN A 15 2.766 5.684 1.164 1.00 0.00 C ATOM 235 O ASN A 15 2.758 5.203 2.299 1.00 0.00 O ATOM 236 CB ASN A 15 4.588 6.872 -0.044 1.00 0.00 C ATOM 237 CG ASN A 15 5.626 7.286 0.990 1.00 0.00 C ATOM 238 OD1 ASN A 15 6.568 8.013 0.682 1.00 0.00 O ATOM 239 ND2 ASN A 15 5.468 6.830 2.223 1.00 0.00 N ATOM 0 H ASN A 15 3.510 5.445 -1.795 1.00 0.00 H new ATOM 0 HA ASN A 15 4.721 4.896 0.751 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.053 6.849 -1.030 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.799 7.623 -0.081 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.139 7.080 2.949 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.675 6.228 2.447 1.00 0.00 H new ATOM 246 N ASN A 16 1.753 6.372 0.659 1.00 0.00 N ATOM 247 CA ASN A 16 0.518 6.585 1.405 1.00 0.00 C ATOM 248 C ASN A 16 -0.634 5.858 0.725 1.00 0.00 C ATOM 249 O ASN A 16 -0.747 5.875 -0.502 1.00 0.00 O ATOM 250 CB ASN A 16 0.208 8.083 1.518 1.00 0.00 C ATOM 251 CG ASN A 16 -0.040 8.747 0.175 1.00 0.00 C ATOM 252 OD1 ASN A 16 -1.177 8.839 -0.288 1.00 0.00 O ATOM 253 ND2 ASN A 16 1.024 9.210 -0.465 1.00 0.00 N ATOM 0 H ASN A 16 1.761 6.795 -0.269 1.00 0.00 H new ATOM 0 HA ASN A 16 0.645 6.184 2.410 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.669 8.219 2.150 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.040 8.583 2.015 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.916 9.661 -1.373 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.951 9.115 -0.049 1.00 0.00 H new ATOM 260 N CYS A 17 -1.483 5.218 1.522 1.00 0.00 N ATOM 261 CA CYS A 17 -2.585 4.425 0.989 1.00 0.00 C ATOM 262 C CYS A 17 -3.657 5.331 0.397 1.00 0.00 C ATOM 263 O CYS A 17 -4.005 6.359 0.977 1.00 0.00 O ATOM 264 CB CYS A 17 -3.191 3.554 2.089 1.00 0.00 C ATOM 265 SG CYS A 17 -1.971 2.655 3.075 1.00 0.00 S ATOM 0 H CYS A 17 -1.429 5.233 2.540 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.195 3.781 0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.784 4.184 2.751 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.875 2.837 1.635 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.549 1.622 2.407 1.00 0.00 H new ATOM 271 N GLY A 18 -4.170 4.940 -0.757 1.00 0.00 N ATOM 272 CA GLY A 18 -5.153 5.739 -1.453 1.00 0.00 C ATOM 273 C GLY A 18 -6.576 5.288 -1.186 1.00 0.00 C ATOM 274 O GLY A 18 -6.860 4.679 -0.152 1.00 0.00 O ATOM 0 H GLY A 18 -3.919 4.072 -1.229 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.045 6.781 -1.153 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.958 5.694 -2.524 1.00 0.00 H new ATOM 278 N LYS A 19 -7.461 5.633 -2.116 1.00 0.00 N ATOM 279 CA LYS A 19 -8.889 5.314 -2.049 1.00 0.00 C ATOM 280 C LYS A 19 -9.155 3.875 -1.571 1.00 0.00 C ATOM 281 O LYS A 19 -8.802 2.898 -2.233 1.00 0.00 O ATOM 282 CB LYS A 19 -9.545 5.587 -3.427 1.00 0.00 C ATOM 283 CG LYS A 19 -9.363 4.506 -4.505 1.00 0.00 C ATOM 284 CD LYS A 19 -7.906 4.095 -4.729 1.00 0.00 C ATOM 285 CE LYS A 19 -7.050 5.226 -5.270 1.00 0.00 C ATOM 286 NZ LYS A 19 -5.622 4.818 -5.391 1.00 0.00 N ATOM 0 H LYS A 19 -7.204 6.153 -2.955 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.344 5.963 -1.300 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.614 5.736 -3.272 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.146 6.524 -3.814 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.940 3.625 -4.224 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.776 4.871 -5.445 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.484 3.745 -3.787 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.873 3.256 -5.424 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.426 5.534 -6.246 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.128 6.091 -4.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.061 5.618 -5.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.263 4.531 -4.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.544 4.019 -6.052 1.00 0.00 H new ATOM 300 N ASN A 20 -9.746 3.765 -0.383 1.00 0.00 N ATOM 301 CA ASN A 20 -10.138 2.475 0.194 1.00 0.00 C ATOM 302 C ASN A 20 -8.950 1.526 0.348 1.00 0.00 C ATOM 303 O ASN A 20 -9.130 0.321 0.519 1.00 0.00 O ATOM 304 CB ASN A 20 -11.223 1.804 -0.660 1.00 0.00 C ATOM 305 CG ASN A 20 -12.525 2.578 -0.672 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.760 3.420 -1.542 1.00 0.00 O ATOM 307 ND2 ASN A 20 -13.386 2.300 0.295 1.00 0.00 N ATOM 0 H ASN A 20 -9.968 4.566 0.209 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.534 2.684 1.188 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.860 1.698 -1.682 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.407 0.799 -0.281 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -14.280 2.789 0.338 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.155 1.597 0.997 1.00 0.00 H new ATOM 314 N GLU A 21 -7.743 2.065 0.297 1.00 0.00 N ATOM 315 CA GLU A 21 -6.541 1.254 0.399 1.00 0.00 C ATOM 316 C GLU A 21 -6.041 1.219 1.831 1.00 0.00 C ATOM 317 O GLU A 21 -6.064 2.232 2.533 1.00 0.00 O ATOM 318 CB GLU A 21 -5.450 1.796 -0.535 1.00 0.00 C ATOM 319 CG GLU A 21 -5.747 1.562 -2.010 1.00 0.00 C ATOM 320 CD GLU A 21 -4.708 2.161 -2.940 1.00 0.00 C ATOM 321 OE1 GLU A 21 -4.822 3.357 -3.282 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.785 1.430 -3.349 1.00 0.00 O ATOM 0 H GLU A 21 -7.569 3.064 0.185 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.786 0.236 0.095 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.331 2.865 -0.361 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.500 1.325 -0.284 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.812 0.490 -2.194 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.723 1.986 -2.248 1.00 0.00 H new ATOM 329 N GLU A 22 -5.610 0.048 2.266 1.00 0.00 N ATOM 330 CA GLU A 22 -5.080 -0.117 3.607 1.00 0.00 C ATOM 331 C GLU A 22 -3.661 -0.668 3.562 1.00 0.00 C ATOM 332 O GLU A 22 -3.262 -1.308 2.587 1.00 0.00 O ATOM 333 CB GLU A 22 -5.984 -1.034 4.431 1.00 0.00 C ATOM 334 CG GLU A 22 -6.301 -2.365 3.767 1.00 0.00 C ATOM 335 CD GLU A 22 -7.266 -3.198 4.585 1.00 0.00 C ATOM 336 OE1 GLU A 22 -8.434 -2.778 4.731 1.00 0.00 O ATOM 337 OE2 GLU A 22 -6.865 -4.273 5.083 1.00 0.00 O ATOM 0 H GLU A 22 -5.617 -0.805 1.707 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.051 0.862 4.086 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.507 -1.226 5.392 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.919 -0.513 4.637 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.726 -2.184 2.780 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.377 -2.924 3.618 1.00 0.00 H new ATOM 344 N LEU A 23 -2.909 -0.401 4.621 1.00 0.00 N ATOM 345 CA LEU A 23 -1.534 -0.863 4.737 1.00 0.00 C ATOM 346 C LEU A 23 -1.535 -2.305 5.223 1.00 0.00 C ATOM 347 O LEU A 23 -1.990 -2.595 6.330 1.00 0.00 O ATOM 348 CB LEU A 23 -0.778 0.018 5.733 1.00 0.00 C ATOM 349 CG LEU A 23 0.727 0.160 5.528 1.00 0.00 C ATOM 350 CD1 LEU A 23 1.285 1.198 6.489 1.00 0.00 C ATOM 351 CD2 LEU A 23 1.420 -1.167 5.735 1.00 0.00 C ATOM 0 H LEU A 23 -3.235 0.141 5.422 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.042 -0.804 3.766 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.219 1.014 5.707 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.948 -0.379 6.734 1.00 0.00 H new ATOM 0 HG LEU A 23 0.910 0.487 4.504 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.360 1.294 6.337 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.805 2.159 6.305 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.090 0.886 7.515 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.493 -1.045 5.584 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.234 -1.520 6.749 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.034 -1.894 5.021 1.00 0.00 H new ATOM 363 N ILE A 24 -1.029 -3.202 4.403 1.00 0.00 N ATOM 364 CA ILE A 24 -1.096 -4.624 4.713 1.00 0.00 C ATOM 365 C ILE A 24 0.294 -5.205 4.952 1.00 0.00 C ATOM 366 O ILE A 24 0.439 -6.235 5.602 1.00 0.00 O ATOM 367 CB ILE A 24 -1.832 -5.405 3.590 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.874 -5.881 2.499 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.910 -4.529 2.982 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.543 -7.357 2.600 1.00 0.00 C ATOM 0 H ILE A 24 -0.568 -2.979 3.521 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.668 -4.733 5.635 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.281 -6.290 4.041 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.316 -5.680 1.523 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.048 -5.303 2.557 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.425 -5.079 2.194 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.626 -4.245 3.753 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.455 -3.632 2.561 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.141 -7.632 1.797 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.073 -7.560 3.563 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.459 -7.942 2.513 1.00 0.00 H new ATOM 382 N ALA A 25 1.318 -4.538 4.440 1.00 0.00 N ATOM 383 CA ALA A 25 2.682 -5.019 4.591 1.00 0.00 C ATOM 384 C ALA A 25 3.678 -3.893 4.413 1.00 0.00 C ATOM 385 O ALA A 25 3.437 -2.943 3.668 1.00 0.00 O ATOM 386 CB ALA A 25 2.963 -6.136 3.599 1.00 0.00 C ATOM 0 H ALA A 25 1.230 -3.666 3.919 1.00 0.00 H new ATOM 0 HA ALA A 25 2.792 -5.412 5.602 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.988 -6.485 3.725 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.274 -6.962 3.776 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.829 -5.763 2.584 1.00 0.00 H new ATOM 392 N LEU A 26 4.795 -4.008 5.106 1.00 0.00 N ATOM 393 CA LEU A 26 5.835 -2.999 5.063 1.00 0.00 C ATOM 394 C LEU A 26 6.944 -3.414 4.111 1.00 0.00 C ATOM 395 O LEU A 26 7.605 -4.431 4.319 1.00 0.00 O ATOM 396 CB LEU A 26 6.399 -2.781 6.463 1.00 0.00 C ATOM 397 CG LEU A 26 5.486 -2.022 7.428 1.00 0.00 C ATOM 398 CD1 LEU A 26 6.141 -1.906 8.793 1.00 0.00 C ATOM 399 CD2 LEU A 26 5.152 -0.643 6.882 1.00 0.00 C ATOM 0 H LEU A 26 5.006 -4.801 5.712 1.00 0.00 H new ATOM 0 HA LEU A 26 5.403 -2.066 4.700 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.631 -3.753 6.898 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.340 -2.238 6.377 1.00 0.00 H new ATOM 0 HG LEU A 26 4.557 -2.582 7.533 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.480 -1.364 9.469 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.330 -2.903 9.192 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.084 -1.368 8.699 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.502 -0.121 7.584 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.071 -0.073 6.746 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.643 -0.745 5.923 1.00 0.00 H new ATOM 411 N CYS A 27 7.143 -2.620 3.076 1.00 0.00 N ATOM 412 CA CYS A 27 8.144 -2.909 2.065 1.00 0.00 C ATOM 413 C CYS A 27 9.427 -2.134 2.352 1.00 0.00 C ATOM 414 O CYS A 27 9.511 -1.390 3.335 1.00 0.00 O ATOM 415 CB CYS A 27 7.593 -2.529 0.688 1.00 0.00 C ATOM 416 SG CYS A 27 5.997 -3.284 0.309 1.00 0.00 S ATOM 0 H CYS A 27 6.619 -1.761 2.912 1.00 0.00 H new ATOM 0 HA CYS A 27 8.377 -3.974 2.082 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.494 -1.445 0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.314 -2.822 -0.075 1.00 0.00 H new ATOM 0 HG CYS A 27 5.754 -3.169 -0.963 1.00 0.00 H new ATOM 422 N GLN A 28 10.425 -2.316 1.502 1.00 0.00 N ATOM 423 CA GLN A 28 11.667 -1.571 1.616 1.00 0.00 C ATOM 424 C GLN A 28 11.515 -0.228 0.919 1.00 0.00 C ATOM 425 O GLN A 28 10.498 0.024 0.266 1.00 0.00 O ATOM 426 CB GLN A 28 12.825 -2.351 0.996 1.00 0.00 C ATOM 427 CG GLN A 28 12.987 -3.758 1.558 1.00 0.00 C ATOM 428 CD GLN A 28 13.413 -3.773 3.016 1.00 0.00 C ATOM 429 OE1 GLN A 28 13.045 -4.673 3.773 1.00 0.00 O ATOM 430 NE2 GLN A 28 14.209 -2.796 3.417 1.00 0.00 N ATOM 0 H GLN A 28 10.398 -2.975 0.724 1.00 0.00 H new ATOM 0 HA GLN A 28 11.887 -1.414 2.672 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.673 -2.415 -0.081 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.750 -1.797 1.155 1.00 0.00 H new ATOM 0 HG2 GLN A 28 12.043 -4.294 1.456 1.00 0.00 H new ATOM 0 HG3 GLN A 28 13.726 -4.297 0.965 1.00 0.00 H new ATOM 0 HE21 GLN A 28 14.493 -2.068 2.762 1.00 0.00 H new ATOM 0 HE22 GLN A 28 14.539 -2.771 4.382 1.00 0.00 H new ATOM 439 N LYS A 29 12.513 0.638 1.081 1.00 0.00 N ATOM 440 CA LYS A 29 12.517 1.959 0.440 1.00 0.00 C ATOM 441 C LYS A 29 11.373 2.831 0.961 1.00 0.00 C ATOM 442 O LYS A 29 11.022 3.840 0.351 1.00 0.00 O ATOM 443 CB LYS A 29 12.397 1.807 -1.073 1.00 0.00 C ATOM 444 CG LYS A 29 13.520 1.000 -1.706 1.00 0.00 C ATOM 445 CD LYS A 29 13.161 0.561 -3.119 1.00 0.00 C ATOM 446 CE LYS A 29 12.009 -0.437 -3.119 1.00 0.00 C ATOM 447 NZ LYS A 29 11.638 -0.851 -4.494 1.00 0.00 N ATOM 0 H LYS A 29 13.336 0.450 1.654 1.00 0.00 H new ATOM 0 HA LYS A 29 13.460 2.447 0.684 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.445 1.329 -1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.376 2.798 -1.527 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.431 1.598 -1.730 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.730 0.123 -1.093 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.888 1.433 -3.714 1.00 0.00 H new ATOM 0 HD3 LYS A 29 14.033 0.111 -3.594 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.290 -1.316 -2.538 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.144 0.007 -2.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.851 -1.530 -4.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.346 -0.016 -5.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.456 -1.298 -4.955 1.00 0.00 H new ATOM 461 N SER A 30 10.793 2.403 2.078 1.00 0.00 N ATOM 462 CA SER A 30 9.698 3.111 2.744 1.00 0.00 C ATOM 463 C SER A 30 8.368 2.963 2.002 1.00 0.00 C ATOM 464 O SER A 30 7.416 3.688 2.285 1.00 0.00 O ATOM 465 CB SER A 30 10.038 4.591 2.951 1.00 0.00 C ATOM 466 OG SER A 30 11.160 4.734 3.809 1.00 0.00 O ATOM 0 H SER A 30 11.071 1.545 2.554 1.00 0.00 H new ATOM 0 HA SER A 30 9.576 2.643 3.721 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.248 5.059 1.989 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.180 5.110 3.377 1.00 0.00 H new ATOM 0 HG SER A 30 11.362 5.686 3.927 1.00 0.00 H new ATOM 472 N LEU A 31 8.294 2.029 1.058 1.00 0.00 N ATOM 473 CA LEU A 31 7.028 1.695 0.433 1.00 0.00 C ATOM 474 C LEU A 31 6.223 0.768 1.335 1.00 0.00 C ATOM 475 O LEU A 31 6.786 0.046 2.155 1.00 0.00 O ATOM 476 CB LEU A 31 7.256 1.029 -0.930 1.00 0.00 C ATOM 477 CG LEU A 31 7.672 1.964 -2.068 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.562 2.948 -2.386 1.00 0.00 C ATOM 479 CD2 LEU A 31 8.952 2.710 -1.750 1.00 0.00 C ATOM 0 H LEU A 31 9.093 1.496 0.714 1.00 0.00 H new ATOM 0 HA LEU A 31 6.468 2.618 0.280 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.024 0.264 -0.815 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.338 0.519 -1.222 1.00 0.00 H new ATOM 0 HG LEU A 31 7.859 1.341 -2.943 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.878 3.603 -3.198 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.668 2.403 -2.687 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.342 3.546 -1.502 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.210 3.362 -2.585 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.810 3.310 -0.851 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.758 1.995 -1.585 1.00 0.00 H new ATOM 491 N LYS A 32 4.909 0.815 1.210 1.00 0.00 N ATOM 492 CA LYS A 32 4.036 -0.075 1.963 1.00 0.00 C ATOM 493 C LYS A 32 3.051 -0.735 1.013 1.00 0.00 C ATOM 494 O LYS A 32 2.479 -0.064 0.150 1.00 0.00 O ATOM 495 CB LYS A 32 3.259 0.684 3.048 1.00 0.00 C ATOM 496 CG LYS A 32 4.123 1.414 4.071 1.00 0.00 C ATOM 497 CD LYS A 32 4.560 2.783 3.571 1.00 0.00 C ATOM 498 CE LYS A 32 5.383 3.529 4.611 1.00 0.00 C ATOM 499 NZ LYS A 32 4.585 3.882 5.814 1.00 0.00 N ATOM 0 H LYS A 32 4.419 1.462 0.592 1.00 0.00 H new ATOM 0 HA LYS A 32 4.657 -0.826 2.451 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.605 1.409 2.564 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.618 -0.022 3.575 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.566 1.528 5.001 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.003 0.812 4.298 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.146 2.667 2.659 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.681 3.373 3.312 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.232 2.914 4.909 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.788 4.438 4.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.132 4.530 6.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.701 4.345 5.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.362 3.018 6.349 1.00 0.00 H new ATOM 513 N CYS A 33 2.846 -2.037 1.159 1.00 0.00 N ATOM 514 CA CYS A 33 1.930 -2.733 0.278 1.00 0.00 C ATOM 515 C CYS A 33 0.504 -2.396 0.660 1.00 0.00 C ATOM 516 O CYS A 33 0.008 -2.808 1.713 1.00 0.00 O ATOM 517 CB CYS A 33 2.147 -4.246 0.309 1.00 0.00 C ATOM 518 SG CYS A 33 2.371 -4.971 -1.331 1.00 0.00 S ATOM 0 H CYS A 33 3.294 -2.620 1.866 1.00 0.00 H new ATOM 0 HA CYS A 33 2.124 -2.401 -0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.023 -4.468 0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.293 -4.719 0.794 1.00 0.00 H new ATOM 0 HG CYS A 33 1.489 -5.908 -1.515 1.00 0.00 H new ATOM 524 N CYS A 34 -0.137 -1.617 -0.189 1.00 0.00 N ATOM 525 CA CYS A 34 -1.488 -1.168 0.058 1.00 0.00 C ATOM 526 C CYS A 34 -2.446 -1.847 -0.905 1.00 0.00 C ATOM 527 O CYS A 34 -2.228 -1.855 -2.120 1.00 0.00 O ATOM 528 CB CYS A 34 -1.563 0.350 -0.086 1.00 0.00 C ATOM 529 SG CYS A 34 -0.332 1.235 0.902 1.00 0.00 S ATOM 0 H CYS A 34 0.264 -1.280 -1.064 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.776 -1.435 1.075 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.432 0.614 -1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.559 0.685 0.205 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.873 2.299 1.417 1.00 0.00 H new ATOM 535 N ARG A 35 -3.487 -2.439 -0.354 1.00 0.00 N ATOM 536 CA ARG A 35 -4.479 -3.137 -1.155 1.00 0.00 C ATOM 537 C ARG A 35 -5.667 -2.230 -1.432 1.00 0.00 C ATOM 538 O ARG A 35 -6.188 -1.586 -0.515 1.00 0.00 O ATOM 539 CB ARG A 35 -4.954 -4.398 -0.432 1.00 0.00 C ATOM 540 CG ARG A 35 -3.853 -5.406 -0.158 1.00 0.00 C ATOM 541 CD ARG A 35 -4.370 -6.554 0.693 1.00 0.00 C ATOM 542 NE ARG A 35 -5.207 -7.474 -0.078 1.00 0.00 N ATOM 543 CZ ARG A 35 -6.057 -8.344 0.469 1.00 0.00 C ATOM 544 NH1 ARG A 35 -6.206 -8.392 1.786 1.00 0.00 N ATOM 545 NH2 ARG A 35 -6.772 -9.150 -0.305 1.00 0.00 N ATOM 0 H ARG A 35 -3.670 -2.452 0.649 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.018 -3.421 -2.101 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.413 -4.111 0.514 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.730 -4.877 -1.030 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.465 -5.792 -1.101 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.023 -4.915 0.351 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.527 -7.100 1.117 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.944 -6.155 1.529 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.136 -7.448 -1.095 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.670 -7.763 2.383 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.857 -9.058 2.202 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.672 -9.105 -1.319 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.422 -9.815 0.114 1.00 0.00 H new ATOM 559 N THR A 36 -6.079 -2.174 -2.695 1.00 0.00 N ATOM 560 CA THR A 36 -7.249 -1.405 -3.088 1.00 0.00 C ATOM 561 C THR A 36 -8.513 -2.192 -2.764 1.00 0.00 C ATOM 562 O THR A 36 -9.016 -2.968 -3.579 1.00 0.00 O ATOM 563 CB THR A 36 -7.209 -1.063 -4.593 1.00 0.00 C ATOM 564 OG1 THR A 36 -5.906 -0.570 -4.948 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.253 -0.009 -4.937 1.00 0.00 C ATOM 0 H THR A 36 -5.615 -2.656 -3.465 1.00 0.00 H new ATOM 0 HA THR A 36 -7.250 -0.469 -2.529 1.00 0.00 H new ATOM 0 HB THR A 36 -7.427 -1.972 -5.154 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.886 -0.356 -5.904 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.206 0.216 -6.003 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.245 -0.385 -4.689 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.056 0.898 -4.366 1.00 0.00 H new ATOM 573 N ILE A 37 -9.007 -1.990 -1.555 1.00 0.00 N ATOM 574 CA ILE A 37 -10.124 -2.750 -1.032 1.00 0.00 C ATOM 575 C ILE A 37 -11.435 -2.365 -1.709 1.00 0.00 C ATOM 576 O ILE A 37 -11.643 -1.207 -2.071 1.00 0.00 O ATOM 577 CB ILE A 37 -10.231 -2.531 0.487 1.00 0.00 C ATOM 578 CG1 ILE A 37 -8.877 -2.809 1.153 1.00 0.00 C ATOM 579 CG2 ILE A 37 -11.325 -3.399 1.085 1.00 0.00 C ATOM 580 CD1 ILE A 37 -8.313 -4.183 0.863 1.00 0.00 C ATOM 0 H ILE A 37 -8.642 -1.291 -0.908 1.00 0.00 H new ATOM 0 HA ILE A 37 -9.943 -3.804 -1.241 1.00 0.00 H new ATOM 0 HB ILE A 37 -10.500 -1.491 0.673 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -8.161 -2.057 0.822 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -8.985 -2.693 2.231 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -11.380 -3.226 2.160 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.281 -3.146 0.627 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.099 -4.449 0.898 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -7.355 -4.298 1.371 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.007 -4.944 1.220 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.170 -4.298 -0.211 1.00 0.00 H new ATOM 592 N GLN A 38 -12.296 -3.352 -1.907 1.00 0.00 N ATOM 593 CA GLN A 38 -13.601 -3.120 -2.496 1.00 0.00 C ATOM 594 C GLN A 38 -14.588 -2.632 -1.432 1.00 0.00 C ATOM 595 O GLN A 38 -14.711 -3.242 -0.367 1.00 0.00 O ATOM 596 CB GLN A 38 -14.116 -4.405 -3.157 1.00 0.00 C ATOM 597 CG GLN A 38 -14.049 -5.635 -2.263 1.00 0.00 C ATOM 598 CD GLN A 38 -14.669 -6.858 -2.906 1.00 0.00 C ATOM 599 OE1 GLN A 38 -14.652 -7.011 -4.125 1.00 0.00 O ATOM 600 NE2 GLN A 38 -15.225 -7.739 -2.093 1.00 0.00 N ATOM 0 H GLN A 38 -12.110 -4.326 -1.666 1.00 0.00 H new ATOM 0 HA GLN A 38 -13.509 -2.347 -3.259 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -15.149 -4.251 -3.468 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -13.536 -4.594 -4.060 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -13.008 -5.846 -2.019 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -14.560 -5.425 -1.323 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -15.220 -7.578 -1.086 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -15.659 -8.580 -2.473 1.00 0.00 H new ATOM 609 N PRO A 39 -15.286 -1.512 -1.694 1.00 0.00 N ATOM 610 CA PRO A 39 -16.301 -0.972 -0.790 1.00 0.00 C ATOM 611 C PRO A 39 -17.644 -1.683 -0.938 1.00 0.00 C ATOM 612 O PRO A 39 -17.743 -2.688 -1.643 1.00 0.00 O ATOM 613 CB PRO A 39 -16.437 0.500 -1.217 1.00 0.00 C ATOM 614 CG PRO A 39 -15.452 0.706 -2.326 1.00 0.00 C ATOM 615 CD PRO A 39 -15.131 -0.655 -2.872 1.00 0.00 C ATOM 0 HA PRO A 39 -16.013 -1.100 0.253 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -17.451 0.716 -1.552 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -16.228 1.169 -0.382 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -15.871 1.346 -3.102 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -14.552 1.198 -1.958 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -15.811 -0.941 -3.675 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -14.121 -0.702 -3.278 1.00 0.00 H new ATOM 623 N SER A 40 -18.663 -1.150 -0.258 1.00 0.00 N ATOM 624 CA SER A 40 -20.031 -1.676 -0.290 1.00 0.00 C ATOM 625 C SER A 40 -20.180 -2.870 0.649 1.00 0.00 C ATOM 626 O SER A 40 -21.121 -2.937 1.443 1.00 0.00 O ATOM 627 CB SER A 40 -20.461 -2.039 -1.722 1.00 0.00 C ATOM 628 OG SER A 40 -21.856 -2.282 -1.801 1.00 0.00 O ATOM 0 H SER A 40 -18.560 -0.329 0.339 1.00 0.00 H new ATOM 0 HA SER A 40 -20.696 -0.887 0.061 1.00 0.00 H new ATOM 0 HB2 SER A 40 -20.193 -1.228 -2.400 1.00 0.00 H new ATOM 0 HB3 SER A 40 -19.917 -2.924 -2.053 1.00 0.00 H new ATOM 0 HG SER A 40 -22.097 -2.508 -2.724 1.00 0.00 H new ATOM 634 N GLY A 41 -19.242 -3.791 0.568 1.00 0.00 N ATOM 635 CA GLY A 41 -19.246 -4.948 1.440 1.00 0.00 C ATOM 636 C GLY A 41 -18.253 -4.791 2.573 1.00 0.00 C ATOM 637 O GLY A 41 -17.542 -3.788 2.635 1.00 0.00 O ATOM 0 H GLY A 41 -18.466 -3.761 -0.093 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -20.246 -5.094 1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -19.004 -5.841 0.863 1.00 0.00 H new ATOM 641 N SER A 42 -18.210 -5.766 3.474 1.00 0.00 N ATOM 642 CA SER A 42 -17.281 -5.730 4.598 1.00 0.00 C ATOM 643 C SER A 42 -15.854 -5.968 4.142 1.00 0.00 C ATOM 644 O SER A 42 -15.309 -7.066 4.301 1.00 0.00 O ATOM 645 CB SER A 42 -17.625 -6.789 5.613 1.00 0.00 C ATOM 646 OG SER A 42 -18.974 -6.687 6.036 1.00 0.00 O ATOM 0 H SER A 42 -18.808 -6.592 3.448 1.00 0.00 H new ATOM 0 HA SER A 42 -17.366 -4.739 5.043 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.451 -7.776 5.184 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.965 -6.696 6.475 1.00 0.00 H new ATOM 0 HG SER A 42 -19.165 -7.389 6.693 1.00 0.00 H new ATOM 652 N ILE A 43 -15.282 -4.925 3.585 1.00 0.00 N ATOM 653 CA ILE A 43 -13.882 -4.878 3.159 1.00 0.00 C ATOM 654 C ILE A 43 -13.398 -6.193 2.539 1.00 0.00 C ATOM 655 O ILE A 43 -13.880 -6.601 1.482 1.00 0.00 O ATOM 656 CB ILE A 43 -12.927 -4.450 4.304 1.00 0.00 C ATOM 657 CG1 ILE A 43 -13.362 -5.042 5.658 1.00 0.00 C ATOM 658 CG2 ILE A 43 -12.870 -2.932 4.394 1.00 0.00 C ATOM 659 CD1 ILE A 43 -12.258 -5.087 6.690 1.00 0.00 C ATOM 0 H ILE A 43 -15.784 -4.055 3.406 1.00 0.00 H new ATOM 0 HA ILE A 43 -13.851 -4.114 2.382 1.00 0.00 H new ATOM 0 HB ILE A 43 -11.935 -4.839 4.074 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -14.190 -4.453 6.052 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -13.738 -6.053 5.498 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -12.197 -2.640 5.200 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.504 -2.525 3.451 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -13.868 -2.542 4.595 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -12.642 -5.516 7.615 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -11.437 -5.701 6.319 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -11.897 -4.076 6.881 1.00 0.00 H new ATOM 671 N ILE A 44 -12.454 -6.855 3.201 1.00 0.00 N ATOM 672 CA ILE A 44 -11.916 -8.113 2.719 1.00 0.00 C ATOM 673 C ILE A 44 -11.865 -9.142 3.838 1.00 0.00 C ATOM 674 O ILE A 44 -11.268 -10.208 3.690 1.00 0.00 O ATOM 675 CB ILE A 44 -10.496 -7.953 2.128 1.00 0.00 C ATOM 676 CG1 ILE A 44 -9.450 -7.568 3.198 1.00 0.00 C ATOM 677 CG2 ILE A 44 -10.508 -6.933 1.009 1.00 0.00 C ATOM 678 CD1 ILE A 44 -9.558 -6.148 3.731 1.00 0.00 C ATOM 0 H ILE A 44 -12.046 -6.534 4.079 1.00 0.00 H new ATOM 0 HA ILE A 44 -12.586 -8.452 1.929 1.00 0.00 H new ATOM 0 HB ILE A 44 -10.201 -8.924 1.730 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -9.539 -8.260 4.035 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -8.455 -7.705 2.775 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -9.503 -6.829 0.601 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -11.187 -7.264 0.223 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -10.843 -5.971 1.397 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -8.780 -5.979 4.475 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -9.435 -5.441 2.910 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -10.536 -6.005 4.190 1.00 0.00 H new ATOM 690 N ASP A 45 -12.496 -8.825 4.954 1.00 0.00 N ATOM 691 CA ASP A 45 -12.441 -9.693 6.118 1.00 0.00 C ATOM 692 C ASP A 45 -13.819 -9.815 6.749 1.00 0.00 C ATOM 693 O ASP A 45 -14.128 -9.038 7.671 1.00 0.00 O ATOM 694 CB ASP A 45 -11.427 -9.157 7.132 1.00 0.00 C ATOM 695 CG ASP A 45 -11.250 -10.075 8.324 1.00 0.00 C ATOM 696 OD1 ASP A 45 -10.958 -11.272 8.123 1.00 0.00 O ATOM 697 OD2 ASP A 45 -11.367 -9.594 9.471 1.00 0.00 O ATOM 698 OXT ASP A 45 -14.599 -10.674 6.293 1.00 0.00 O ATOM 0 H ASP A 45 -13.050 -7.978 5.080 1.00 0.00 H new ATOM 0 HA ASP A 45 -12.119 -10.685 5.802 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -10.465 -9.019 6.639 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -11.751 -8.176 7.479 1.00 0.00 H new TER 703 ASP A 45