USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 299 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 21 THR OG1 : rot 169:sc= 0.0139 USER MOD Set 1.2: A 29 SER OG : rot 38:sc= -0.21 USER MOD Single : A 1 ALA N :NH3+ -134:sc= -1.47! (180deg=-1.89!) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 128:sc= 1.32 USER MOD Single : A 6 THR OG1 : rot 29:sc= 0.105 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 82:sc= 0.605 USER MOD Single : A 25 THR OG1 : rot -65:sc= 0.631 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0612 USER MOD Single : A 28 SER OG : rot 170:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -2.47 X(o=-2.5,f=-2.1) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -140:sc= -2.04 USER MOD Single : A 36 SER OG : rot 150:sc= -1.26 USER MOD Single : A 41 SER OG : rot -50:sc= 0.582 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -10.296 7.997 0.911 1.00 0.00 N ATOM 2 CA ALA A 1 -11.731 7.786 0.588 1.00 0.00 C ATOM 3 C ALA A 1 -12.415 9.105 0.247 1.00 0.00 C ATOM 4 O ALA A 1 -12.912 9.288 -0.864 1.00 0.00 O ATOM 5 CB ALA A 1 -12.440 7.110 1.753 1.00 0.00 C ATOM 0 H1 ALA A 1 -9.720 7.288 0.413 1.00 0.00 H new ATOM 0 H2 ALA A 1 -10.009 8.950 0.610 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.153 7.901 1.937 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.790 7.138 -0.286 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -13.490 6.961 1.503 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.974 6.145 1.952 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -12.364 7.739 2.640 1.00 0.00 H new ATOM 13 N MET A 2 -12.437 10.021 1.210 1.00 0.00 N ATOM 14 CA MET A 2 -13.061 11.324 1.011 1.00 0.00 C ATOM 15 C MET A 2 -12.286 12.147 -0.013 1.00 0.00 C ATOM 16 O MET A 2 -12.793 12.450 -1.093 1.00 0.00 O ATOM 17 CB MET A 2 -13.141 12.082 2.337 1.00 0.00 C ATOM 18 CG MET A 2 -14.387 12.942 2.472 1.00 0.00 C ATOM 19 SD MET A 2 -14.262 14.140 3.813 1.00 0.00 S ATOM 20 CE MET A 2 -15.825 14.999 3.647 1.00 0.00 C ATOM 0 H MET A 2 -12.030 9.885 2.135 1.00 0.00 H new ATOM 0 HA MET A 2 -14.070 11.162 0.632 1.00 0.00 H new ATOM 0 HB2 MET A 2 -13.114 11.365 3.158 1.00 0.00 H new ATOM 0 HB3 MET A 2 -12.260 12.716 2.438 1.00 0.00 H new ATOM 0 HG2 MET A 2 -14.563 13.469 1.534 1.00 0.00 H new ATOM 0 HG3 MET A 2 -15.250 12.299 2.643 1.00 0.00 H new ATOM 0 HE1 MET A 2 -15.897 15.774 4.410 1.00 0.00 H new ATOM 0 HE2 MET A 2 -15.886 15.456 2.659 1.00 0.00 H new ATOM 0 HE3 MET A 2 -16.644 14.291 3.771 1.00 0.00 H new ATOM 30 N ASP A 3 -11.054 12.506 0.334 1.00 0.00 N ATOM 31 CA ASP A 3 -10.209 13.295 -0.554 1.00 0.00 C ATOM 32 C ASP A 3 -9.127 12.426 -1.189 1.00 0.00 C ATOM 33 O ASP A 3 -8.019 12.893 -1.454 1.00 0.00 O ATOM 34 CB ASP A 3 -9.566 14.451 0.213 1.00 0.00 C ATOM 35 CG ASP A 3 -8.714 13.973 1.372 1.00 0.00 C ATOM 36 OD1 ASP A 3 -7.611 14.526 1.566 1.00 0.00 O ATOM 37 OD2 ASP A 3 -9.150 13.047 2.087 1.00 0.00 O ATOM 0 H ASP A 3 -10.619 12.263 1.224 1.00 0.00 H new ATOM 0 HA ASP A 3 -10.837 13.700 -1.347 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -8.951 15.038 -0.469 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -10.346 15.113 0.588 1.00 0.00 H new ATOM 42 N CYS A 4 -9.457 11.161 -1.429 1.00 0.00 N ATOM 43 CA CYS A 4 -8.513 10.227 -2.033 1.00 0.00 C ATOM 44 C CYS A 4 -7.273 10.066 -1.160 1.00 0.00 C ATOM 45 O CYS A 4 -6.471 10.990 -1.025 1.00 0.00 O ATOM 46 CB CYS A 4 -8.110 10.707 -3.428 1.00 0.00 C ATOM 47 SG CYS A 4 -9.391 10.459 -4.701 1.00 0.00 S ATOM 0 H CYS A 4 -10.370 10.759 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 4 -9.004 9.257 -2.118 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.863 11.768 -3.378 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.204 10.183 -3.733 1.00 0.00 H new ATOM 52 N THR A 5 -7.121 8.885 -0.570 1.00 0.00 N ATOM 53 CA THR A 5 -5.977 8.600 0.290 1.00 0.00 C ATOM 54 C THR A 5 -4.683 8.578 -0.518 1.00 0.00 C ATOM 55 O THR A 5 -4.366 7.585 -1.173 1.00 0.00 O ATOM 56 CB THR A 5 -6.171 7.262 1.004 1.00 0.00 C ATOM 57 OG1 THR A 5 -6.575 6.259 0.089 1.00 0.00 O ATOM 58 CG2 THR A 5 -7.203 7.318 2.109 1.00 0.00 C ATOM 0 H THR A 5 -7.776 8.109 -0.671 1.00 0.00 H new ATOM 0 HA THR A 5 -5.905 9.393 1.035 1.00 0.00 H new ATOM 0 HB THR A 5 -5.202 7.027 1.445 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.990 5.478 0.180 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.292 6.336 2.574 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.895 8.048 2.858 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.167 7.610 1.692 1.00 0.00 H new ATOM 66 N THR A 6 -3.941 9.679 -0.467 1.00 0.00 N ATOM 67 CA THR A 6 -2.682 9.787 -1.195 1.00 0.00 C ATOM 68 C THR A 6 -1.605 8.915 -0.558 1.00 0.00 C ATOM 69 O THR A 6 -1.385 8.968 0.652 1.00 0.00 O ATOM 70 CB THR A 6 -2.216 11.244 -1.236 1.00 0.00 C ATOM 71 OG1 THR A 6 -2.024 11.745 0.075 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.188 12.164 -1.942 1.00 0.00 C ATOM 0 H THR A 6 -4.190 10.509 0.071 1.00 0.00 H new ATOM 0 HA THR A 6 -2.851 9.437 -2.213 1.00 0.00 H new ATOM 0 HB THR A 6 -1.281 11.233 -1.796 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.777 11.009 0.673 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.797 13.181 -1.935 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.320 11.833 -2.972 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.149 12.142 -1.428 1.00 0.00 H new ATOM 80 N GLY A 7 -0.937 8.113 -1.381 1.00 0.00 N ATOM 81 CA GLY A 7 0.109 7.240 -0.881 1.00 0.00 C ATOM 82 C GLY A 7 0.308 6.014 -1.753 1.00 0.00 C ATOM 83 O GLY A 7 -0.547 5.692 -2.577 1.00 0.00 O ATOM 0 H GLY A 7 -1.102 8.052 -2.386 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.045 7.796 -0.822 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.139 6.925 0.133 1.00 0.00 H new ATOM 87 N PRO A 8 1.438 5.303 -1.592 1.00 0.00 N ATOM 88 CA PRO A 8 1.733 4.102 -2.380 1.00 0.00 C ATOM 89 C PRO A 8 0.823 2.933 -2.018 1.00 0.00 C ATOM 90 O PRO A 8 0.366 2.196 -2.890 1.00 0.00 O ATOM 91 CB PRO A 8 3.185 3.784 -2.014 1.00 0.00 C ATOM 92 CG PRO A 8 3.375 4.383 -0.663 1.00 0.00 C ATOM 93 CD PRO A 8 2.513 5.614 -0.632 1.00 0.00 C ATOM 0 HA PRO A 8 1.575 4.265 -3.446 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.363 2.709 -1.999 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.879 4.212 -2.738 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.083 3.682 0.119 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.422 4.635 -0.491 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.118 5.803 0.366 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.071 6.503 -0.927 1.00 0.00 H new ATOM 101 N CYS A 9 0.565 2.771 -0.724 1.00 0.00 N ATOM 102 CA CYS A 9 -0.292 1.692 -0.244 1.00 0.00 C ATOM 103 C CYS A 9 -1.685 1.784 -0.861 1.00 0.00 C ATOM 104 O CYS A 9 -2.384 0.779 -0.993 1.00 0.00 O ATOM 105 CB CYS A 9 -0.392 1.735 1.282 1.00 0.00 C ATOM 106 SG CYS A 9 -0.279 0.101 2.081 1.00 0.00 S ATOM 0 H CYS A 9 0.937 3.373 0.011 1.00 0.00 H new ATOM 0 HA CYS A 9 0.155 0.745 -0.546 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.402 2.373 1.670 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.338 2.199 1.561 1.00 0.00 H new ATOM 111 N CYS A 10 -2.084 2.995 -1.237 1.00 0.00 N ATOM 112 CA CYS A 10 -3.393 3.215 -1.838 1.00 0.00 C ATOM 113 C CYS A 10 -3.317 3.130 -3.358 1.00 0.00 C ATOM 114 O CYS A 10 -2.231 3.144 -3.938 1.00 0.00 O ATOM 115 CB CYS A 10 -3.946 4.578 -1.420 1.00 0.00 C ATOM 116 SG CYS A 10 -4.054 4.814 0.383 1.00 0.00 S ATOM 0 H CYS A 10 -1.519 3.838 -1.136 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.063 2.433 -1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.314 5.360 -1.841 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.939 4.704 -1.852 1.00 0.00 H new ATOM 121 N ARG A 11 -4.478 3.044 -3.998 1.00 0.00 N ATOM 122 CA ARG A 11 -4.548 2.959 -5.451 1.00 0.00 C ATOM 123 C ARG A 11 -4.755 4.342 -6.061 1.00 0.00 C ATOM 124 O ARG A 11 -5.581 4.521 -6.956 1.00 0.00 O ATOM 125 CB ARG A 11 -5.683 2.024 -5.875 1.00 0.00 C ATOM 126 CG ARG A 11 -5.489 1.419 -7.255 1.00 0.00 C ATOM 127 CD ARG A 11 -6.212 2.224 -8.323 1.00 0.00 C ATOM 128 NE ARG A 11 -6.791 1.369 -9.356 1.00 0.00 N ATOM 129 CZ ARG A 11 -7.917 0.675 -9.199 1.00 0.00 C ATOM 130 NH1 ARG A 11 -8.586 0.734 -8.055 1.00 0.00 N ATOM 131 NH2 ARG A 11 -8.374 -0.078 -10.190 1.00 0.00 N ATOM 0 H ARG A 11 -5.385 3.031 -3.532 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.603 2.556 -5.816 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.772 1.220 -5.144 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.623 2.576 -5.858 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.425 1.376 -7.488 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.858 0.393 -7.259 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.001 2.816 -7.859 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.515 2.925 -8.782 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.305 1.299 -10.250 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.239 1.313 -7.290 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.448 0.201 -7.940 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.863 -0.126 -11.072 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.236 -0.610 -10.071 1.00 0.00 H new ATOM 145 N GLN A 12 -3.995 5.317 -5.567 1.00 0.00 N ATOM 146 CA GLN A 12 -4.084 6.692 -6.055 1.00 0.00 C ATOM 147 C GLN A 12 -5.328 7.400 -5.520 1.00 0.00 C ATOM 148 O GLN A 12 -5.595 8.547 -5.879 1.00 0.00 O ATOM 149 CB GLN A 12 -4.088 6.723 -7.586 1.00 0.00 C ATOM 150 CG GLN A 12 -3.087 5.769 -8.219 1.00 0.00 C ATOM 151 CD GLN A 12 -2.707 6.175 -9.629 1.00 0.00 C ATOM 152 OE1 GLN A 12 -3.554 6.230 -10.521 1.00 0.00 O ATOM 153 NE2 GLN A 12 -1.427 6.460 -9.838 1.00 0.00 N ATOM 0 H GLN A 12 -3.308 5.180 -4.826 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.206 7.223 -5.688 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.088 6.476 -7.943 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.872 7.738 -7.921 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.189 5.728 -7.602 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.509 4.764 -8.235 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.759 6.401 -9.069 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.112 6.738 -10.767 1.00 0.00 H new ATOM 162 N CYS A 13 -6.087 6.722 -4.660 1.00 0.00 N ATOM 163 CA CYS A 13 -7.295 7.310 -4.088 1.00 0.00 C ATOM 164 C CYS A 13 -7.962 6.364 -3.093 1.00 0.00 C ATOM 165 O CYS A 13 -8.483 6.800 -2.066 1.00 0.00 O ATOM 166 CB CYS A 13 -8.285 7.676 -5.195 1.00 0.00 C ATOM 167 SG CYS A 13 -9.808 8.475 -4.594 1.00 0.00 S ATOM 0 H CYS A 13 -5.888 5.772 -4.346 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.999 8.213 -3.554 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.792 8.343 -5.903 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.553 6.772 -5.742 1.00 0.00 H new ATOM 172 N LYS A 14 -7.950 5.070 -3.400 1.00 0.00 N ATOM 173 CA LYS A 14 -8.563 4.076 -2.526 1.00 0.00 C ATOM 174 C LYS A 14 -7.551 3.018 -2.105 1.00 0.00 C ATOM 175 O LYS A 14 -6.760 2.542 -2.918 1.00 0.00 O ATOM 176 CB LYS A 14 -9.748 3.411 -3.229 1.00 0.00 C ATOM 177 CG LYS A 14 -10.891 3.058 -2.292 1.00 0.00 C ATOM 178 CD LYS A 14 -12.098 2.537 -3.056 1.00 0.00 C ATOM 179 CE LYS A 14 -12.841 3.662 -3.757 1.00 0.00 C ATOM 180 NZ LYS A 14 -13.631 3.168 -4.918 1.00 0.00 N ATOM 0 H LYS A 14 -7.524 4.687 -4.244 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.917 4.588 -1.631 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.120 4.078 -4.007 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.403 2.504 -3.725 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.558 2.305 -1.578 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.176 3.939 -1.716 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.774 1.800 -3.791 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.773 2.027 -2.369 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.507 4.154 -3.048 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.127 4.412 -4.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.122 3.966 -5.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.993 2.721 -5.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.330 2.471 -4.591 1.00 0.00 H new ATOM 194 N LEU A 15 -7.584 2.650 -0.827 1.00 0.00 N ATOM 195 CA LEU A 15 -6.670 1.644 -0.293 1.00 0.00 C ATOM 196 C LEU A 15 -6.629 0.410 -1.189 1.00 0.00 C ATOM 197 O LEU A 15 -7.661 -0.203 -1.465 1.00 0.00 O ATOM 198 CB LEU A 15 -7.091 1.242 1.122 1.00 0.00 C ATOM 199 CG LEU A 15 -7.204 2.398 2.117 1.00 0.00 C ATOM 200 CD1 LEU A 15 -8.296 2.118 3.137 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.871 2.633 2.811 1.00 0.00 C ATOM 0 H LEU A 15 -8.234 3.034 -0.141 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.672 2.081 -0.261 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.054 0.734 1.068 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.371 0.520 1.507 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.471 3.302 1.569 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.362 2.951 3.837 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.250 1.998 2.624 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.059 1.204 3.682 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.968 3.459 3.516 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.576 1.731 3.347 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.112 2.878 2.068 1.00 0.00 H new ATOM 213 N LYS A 16 -5.433 0.051 -1.641 1.00 0.00 N ATOM 214 CA LYS A 16 -5.262 -1.110 -2.505 1.00 0.00 C ATOM 215 C LYS A 16 -5.762 -2.377 -1.814 1.00 0.00 C ATOM 216 O LYS A 16 -5.841 -2.433 -0.587 1.00 0.00 O ATOM 217 CB LYS A 16 -3.792 -1.272 -2.895 1.00 0.00 C ATOM 218 CG LYS A 16 -3.371 -0.392 -4.061 1.00 0.00 C ATOM 219 CD LYS A 16 -1.862 -0.218 -4.111 1.00 0.00 C ATOM 220 CE LYS A 16 -1.397 0.221 -5.490 1.00 0.00 C ATOM 221 NZ LYS A 16 -1.315 -0.924 -6.439 1.00 0.00 N ATOM 0 H LYS A 16 -4.569 0.547 -1.424 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.852 -0.951 -3.408 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.168 -1.040 -2.032 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.606 -2.315 -3.152 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.719 -0.833 -4.995 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.848 0.584 -3.972 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.555 0.520 -3.370 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.377 -1.157 -3.844 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.084 0.970 -5.883 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.419 0.696 -5.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.994 -0.583 -7.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.640 -1.628 -6.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.253 -1.362 -6.536 1.00 0.00 H new ATOM 235 N PRO A 17 -6.107 -3.414 -2.595 1.00 0.00 N ATOM 236 CA PRO A 17 -6.601 -4.682 -2.049 1.00 0.00 C ATOM 237 C PRO A 17 -5.686 -5.241 -0.965 1.00 0.00 C ATOM 238 O PRO A 17 -4.496 -5.458 -1.195 1.00 0.00 O ATOM 239 CB PRO A 17 -6.618 -5.610 -3.265 1.00 0.00 C ATOM 240 CG PRO A 17 -6.768 -4.699 -4.434 1.00 0.00 C ATOM 241 CD PRO A 17 -6.044 -3.432 -4.069 1.00 0.00 C ATOM 0 HA PRO A 17 -7.573 -4.568 -1.570 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.699 -6.192 -3.332 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.442 -6.321 -3.209 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.344 -5.145 -5.333 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.820 -4.501 -4.642 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.014 -3.440 -4.427 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.525 -2.555 -4.502 1.00 0.00 H new ATOM 249 N ALA A 18 -6.249 -5.474 0.219 1.00 0.00 N ATOM 250 CA ALA A 18 -5.485 -6.010 1.342 1.00 0.00 C ATOM 251 C ALA A 18 -4.637 -7.204 0.915 1.00 0.00 C ATOM 252 O ALA A 18 -5.162 -8.268 0.588 1.00 0.00 O ATOM 253 CB ALA A 18 -6.422 -6.406 2.474 1.00 0.00 C ATOM 0 H ALA A 18 -7.233 -5.300 0.425 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.811 -5.229 1.695 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.840 -6.804 3.305 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.980 -5.531 2.808 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.118 -7.167 2.121 1.00 0.00 H new ATOM 259 N GLY A 19 -3.321 -7.017 0.918 1.00 0.00 N ATOM 260 CA GLY A 19 -2.417 -8.082 0.526 1.00 0.00 C ATOM 261 C GLY A 19 -1.641 -7.752 -0.735 1.00 0.00 C ATOM 262 O GLY A 19 -1.089 -8.642 -1.382 1.00 0.00 O ATOM 0 H GLY A 19 -2.864 -6.145 1.185 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.717 -8.277 1.339 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.987 -8.998 0.369 1.00 0.00 H new ATOM 266 N THR A 20 -1.597 -6.469 -1.086 1.00 0.00 N ATOM 267 CA THR A 20 -0.883 -6.025 -2.277 1.00 0.00 C ATOM 268 C THR A 20 0.304 -5.144 -1.899 1.00 0.00 C ATOM 269 O THR A 20 0.130 -4.048 -1.366 1.00 0.00 O ATOM 270 CB THR A 20 -1.827 -5.260 -3.207 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.936 -6.064 -3.567 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.163 -4.794 -4.485 1.00 0.00 C ATOM 0 H THR A 20 -2.048 -5.719 -0.561 1.00 0.00 H new ATOM 0 HA THR A 20 -0.508 -6.906 -2.798 1.00 0.00 H new ATOM 0 HB THR A 20 -2.142 -4.383 -2.641 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.608 -6.033 -2.854 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.889 -4.259 -5.098 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.333 -4.130 -4.243 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.789 -5.657 -5.036 1.00 0.00 H new ATOM 280 N THR A 21 1.509 -5.632 -2.177 1.00 0.00 N ATOM 281 CA THR A 21 2.726 -4.890 -1.864 1.00 0.00 C ATOM 282 C THR A 21 2.698 -3.499 -2.491 1.00 0.00 C ATOM 283 O THR A 21 2.442 -3.351 -3.686 1.00 0.00 O ATOM 284 CB THR A 21 3.955 -5.658 -2.355 1.00 0.00 C ATOM 285 OG1 THR A 21 5.104 -4.828 -2.343 1.00 0.00 O ATOM 286 CG2 THR A 21 3.796 -6.205 -3.757 1.00 0.00 C ATOM 0 H THR A 21 1.669 -6.538 -2.618 1.00 0.00 H new ATOM 0 HA THR A 21 2.782 -4.777 -0.781 1.00 0.00 H new ATOM 0 HB THR A 21 4.068 -6.495 -1.666 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.904 -5.375 -2.490 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.702 -6.738 -4.044 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.948 -6.889 -3.787 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.624 -5.382 -4.451 1.00 0.00 H new ATOM 294 N CYS A 22 2.961 -2.484 -1.675 1.00 0.00 N ATOM 295 CA CYS A 22 2.966 -1.104 -2.148 1.00 0.00 C ATOM 296 C CYS A 22 4.241 -0.800 -2.928 1.00 0.00 C ATOM 297 O CYS A 22 4.224 -0.033 -3.891 1.00 0.00 O ATOM 298 CB CYS A 22 2.833 -0.139 -0.969 1.00 0.00 C ATOM 299 SG CYS A 22 4.098 -0.365 0.324 1.00 0.00 S ATOM 0 H CYS A 22 3.173 -2.591 -0.683 1.00 0.00 H new ATOM 0 HA CYS A 22 2.114 -0.972 -2.815 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.889 0.884 -1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.846 -0.262 -0.522 1.00 0.00 H new ATOM 304 N TRP A 23 5.345 -1.407 -2.506 1.00 0.00 N ATOM 305 CA TRP A 23 6.630 -1.201 -3.165 1.00 0.00 C ATOM 306 C TRP A 23 7.316 -2.534 -3.447 1.00 0.00 C ATOM 307 O TRP A 23 7.814 -3.193 -2.535 1.00 0.00 O ATOM 308 CB TRP A 23 7.535 -0.322 -2.300 1.00 0.00 C ATOM 309 CG TRP A 23 8.823 0.045 -2.972 1.00 0.00 C ATOM 310 CD1 TRP A 23 8.971 0.748 -4.133 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.145 -0.272 -2.523 1.00 0.00 C ATOM 312 NE1 TRP A 23 10.305 0.887 -4.433 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.046 0.269 -3.460 1.00 0.00 C ATOM 314 CE3 TRP A 23 10.656 -0.961 -1.419 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.426 0.142 -3.326 1.00 0.00 C ATOM 316 CZ3 TRP A 23 12.026 -1.087 -1.287 1.00 0.00 C ATOM 317 CH2 TRP A 23 12.897 -0.537 -2.236 1.00 0.00 C ATOM 0 H TRP A 23 5.376 -2.045 -1.711 1.00 0.00 H new ATOM 0 HA TRP A 23 6.447 -0.698 -4.115 1.00 0.00 H new ATOM 0 HB2 TRP A 23 6.999 0.589 -2.035 1.00 0.00 H new ATOM 0 HB3 TRP A 23 7.755 -0.844 -1.369 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.159 1.138 -4.728 1.00 0.00 H new ATOM 0 HE1 TRP A 23 10.682 1.371 -5.248 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.992 -1.387 -0.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.100 0.564 -4.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 12.431 -1.618 -0.438 1.00 0.00 H new ATOM 0 HH2 TRP A 23 13.963 -0.651 -2.104 1.00 0.00 H new ATOM 328 N ARG A 24 7.338 -2.924 -4.718 1.00 0.00 N ATOM 329 CA ARG A 24 7.963 -4.178 -5.121 1.00 0.00 C ATOM 330 C ARG A 24 9.312 -3.925 -5.786 1.00 0.00 C ATOM 331 O ARG A 24 9.538 -2.865 -6.370 1.00 0.00 O ATOM 332 CB ARG A 24 7.046 -4.946 -6.075 1.00 0.00 C ATOM 333 CG ARG A 24 6.772 -4.211 -7.377 1.00 0.00 C ATOM 334 CD ARG A 24 5.792 -4.976 -8.252 1.00 0.00 C ATOM 335 NE ARG A 24 5.949 -4.646 -9.667 1.00 0.00 N ATOM 336 CZ ARG A 24 5.504 -3.519 -10.219 1.00 0.00 C ATOM 337 NH1 ARG A 24 4.876 -2.613 -9.480 1.00 0.00 N ATOM 338 NH2 ARG A 24 5.688 -3.298 -11.513 1.00 0.00 N ATOM 0 H ARG A 24 6.930 -2.390 -5.485 1.00 0.00 H new ATOM 0 HA ARG A 24 8.127 -4.777 -4.225 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.497 -5.912 -6.301 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.099 -5.146 -5.574 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.371 -3.221 -7.160 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.707 -4.065 -7.918 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.939 -6.047 -8.111 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.773 -4.750 -7.938 1.00 0.00 H new ATOM 0 HE ARG A 24 6.427 -5.318 -10.267 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.732 -2.778 -8.484 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.537 -1.751 -9.908 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.170 -3.991 -12.085 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.347 -2.435 -11.936 1.00 0.00 H new ATOM 352 N THR A 25 10.205 -4.905 -5.695 1.00 0.00 N ATOM 353 CA THR A 25 11.531 -4.788 -6.288 1.00 0.00 C ATOM 354 C THR A 25 12.138 -6.164 -6.541 1.00 0.00 C ATOM 355 O THR A 25 12.149 -6.651 -7.672 1.00 0.00 O ATOM 356 CB THR A 25 12.450 -3.970 -5.379 1.00 0.00 C ATOM 357 OG1 THR A 25 12.383 -4.440 -4.044 1.00 0.00 O ATOM 358 CG2 THR A 25 12.115 -2.494 -5.362 1.00 0.00 C ATOM 0 H THR A 25 10.034 -5.789 -5.216 1.00 0.00 H new ATOM 0 HA THR A 25 11.429 -4.275 -7.244 1.00 0.00 H new ATOM 0 HB THR A 25 13.451 -4.095 -5.792 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.482 -4.288 -3.689 1.00 0.00 H new ATOM 0 HG21 THR A 25 12.804 -1.972 -4.698 1.00 0.00 H new ATOM 0 HG22 THR A 25 12.205 -2.089 -6.370 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.094 -2.357 -5.006 1.00 0.00 H new ATOM 366 N SER A 26 12.640 -6.783 -5.481 1.00 0.00 N ATOM 367 CA SER A 26 13.249 -8.105 -5.583 1.00 0.00 C ATOM 368 C SER A 26 13.675 -8.615 -4.211 1.00 0.00 C ATOM 369 O SER A 26 13.524 -9.797 -3.901 1.00 0.00 O ATOM 370 CB SER A 26 14.456 -8.063 -6.522 1.00 0.00 C ATOM 371 OG SER A 26 15.602 -7.560 -5.857 1.00 0.00 O ATOM 0 H SER A 26 12.638 -6.392 -4.539 1.00 0.00 H new ATOM 0 HA SER A 26 12.505 -8.790 -5.990 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.661 -9.064 -6.900 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.228 -7.437 -7.385 1.00 0.00 H new ATOM 0 HG SER A 26 16.360 -7.545 -6.478 1.00 0.00 H new ATOM 377 N VAL A 27 14.209 -7.715 -3.393 1.00 0.00 N ATOM 378 CA VAL A 27 14.658 -8.071 -2.053 1.00 0.00 C ATOM 379 C VAL A 27 14.086 -7.117 -1.010 1.00 0.00 C ATOM 380 O VAL A 27 14.714 -6.853 0.016 1.00 0.00 O ATOM 381 CB VAL A 27 16.195 -8.059 -1.954 1.00 0.00 C ATOM 382 CG1 VAL A 27 16.789 -9.230 -2.721 1.00 0.00 C ATOM 383 CG2 VAL A 27 16.753 -6.739 -2.465 1.00 0.00 C ATOM 0 H VAL A 27 14.341 -6.733 -3.635 1.00 0.00 H new ATOM 0 HA VAL A 27 14.296 -9.080 -1.856 1.00 0.00 H new ATOM 0 HB VAL A 27 16.474 -8.163 -0.905 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.876 -9.205 -2.639 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.416 -10.165 -2.304 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.502 -9.161 -3.770 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.840 -6.749 -2.387 1.00 0.00 H new ATOM 0 HG22 VAL A 27 16.465 -6.601 -3.507 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.354 -5.920 -1.867 1.00 0.00 H new ATOM 393 N SER A 28 12.891 -6.601 -1.279 1.00 0.00 N ATOM 394 CA SER A 28 12.234 -5.676 -0.364 1.00 0.00 C ATOM 395 C SER A 28 10.801 -5.398 -0.806 1.00 0.00 C ATOM 396 O SER A 28 10.563 -4.951 -1.928 1.00 0.00 O ATOM 397 CB SER A 28 13.018 -4.365 -0.281 1.00 0.00 C ATOM 398 OG SER A 28 12.682 -3.642 0.891 1.00 0.00 O ATOM 0 H SER A 28 12.358 -6.808 -2.124 1.00 0.00 H new ATOM 0 HA SER A 28 12.207 -6.138 0.623 1.00 0.00 H new ATOM 0 HB2 SER A 28 14.087 -4.576 -0.287 1.00 0.00 H new ATOM 0 HB3 SER A 28 12.808 -3.756 -1.160 1.00 0.00 H new ATOM 0 HG SER A 28 13.306 -2.895 1.004 1.00 0.00 H new ATOM 404 N SER A 29 9.850 -5.665 0.083 1.00 0.00 N ATOM 405 CA SER A 29 8.440 -5.443 -0.216 1.00 0.00 C ATOM 406 C SER A 29 7.614 -5.394 1.064 1.00 0.00 C ATOM 407 O SER A 29 8.056 -5.851 2.118 1.00 0.00 O ATOM 408 CB SER A 29 7.913 -6.547 -1.135 1.00 0.00 C ATOM 409 OG SER A 29 8.083 -6.200 -2.499 1.00 0.00 O ATOM 0 H SER A 29 10.030 -6.035 1.016 1.00 0.00 H new ATOM 0 HA SER A 29 8.348 -4.482 -0.723 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.437 -7.480 -0.926 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.857 -6.722 -0.930 1.00 0.00 H new ATOM 0 HG SER A 29 8.935 -5.730 -2.613 1.00 0.00 H new ATOM 415 N HIS A 30 6.411 -4.836 0.965 1.00 0.00 N ATOM 416 CA HIS A 30 5.522 -4.727 2.116 1.00 0.00 C ATOM 417 C HIS A 30 4.061 -4.779 1.682 1.00 0.00 C ATOM 418 O HIS A 30 3.544 -3.831 1.091 1.00 0.00 O ATOM 419 CB HIS A 30 5.794 -3.427 2.875 1.00 0.00 C ATOM 420 CG HIS A 30 7.244 -3.196 3.167 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.806 -3.409 4.409 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.252 -2.769 2.369 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.095 -3.122 4.362 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.390 -2.732 3.136 1.00 0.00 N ATOM 0 H HIS A 30 6.030 -4.453 0.100 1.00 0.00 H new ATOM 0 HA HIS A 30 5.717 -5.573 2.775 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.411 -2.589 2.292 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.241 -3.442 3.814 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.175 -2.507 1.324 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.789 -3.194 5.186 1.00 0.00 H new ATOM 0 HE2 HIS A 30 10.314 -2.449 2.811 1.00 0.00 H new ATOM 433 N TYR A 31 3.401 -5.894 1.979 1.00 0.00 N ATOM 434 CA TYR A 31 1.998 -6.071 1.619 1.00 0.00 C ATOM 435 C TYR A 31 1.131 -4.993 2.262 1.00 0.00 C ATOM 436 O TYR A 31 1.284 -4.682 3.443 1.00 0.00 O ATOM 437 CB TYR A 31 1.511 -7.456 2.047 1.00 0.00 C ATOM 438 CG TYR A 31 1.908 -8.560 1.092 1.00 0.00 C ATOM 439 CD1 TYR A 31 2.564 -9.696 1.548 1.00 0.00 C ATOM 440 CD2 TYR A 31 1.626 -8.465 -0.265 1.00 0.00 C ATOM 441 CE1 TYR A 31 2.928 -10.707 0.679 1.00 0.00 C ATOM 442 CE2 TYR A 31 1.986 -9.472 -1.140 1.00 0.00 C ATOM 443 CZ TYR A 31 2.637 -10.590 -0.664 1.00 0.00 C ATOM 444 OH TYR A 31 2.997 -11.594 -1.533 1.00 0.00 O ATOM 0 H TYR A 31 3.815 -6.688 2.468 1.00 0.00 H new ATOM 0 HA TYR A 31 1.913 -5.982 0.536 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.909 -7.682 3.036 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.425 -7.438 2.137 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.793 -9.791 2.599 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.117 -7.590 -0.642 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.438 -11.584 1.050 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.758 -9.384 -2.192 1.00 0.00 H new ATOM 0 HH TYR A 31 2.718 -11.356 -2.442 1.00 0.00 H new ATOM 454 N CYS A 32 0.221 -4.427 1.476 1.00 0.00 N ATOM 455 CA CYS A 32 -0.671 -3.384 1.969 1.00 0.00 C ATOM 456 C CYS A 32 -1.864 -3.991 2.700 1.00 0.00 C ATOM 457 O CYS A 32 -2.398 -5.021 2.289 1.00 0.00 O ATOM 458 CB CYS A 32 -1.157 -2.511 0.812 1.00 0.00 C ATOM 459 SG CYS A 32 -1.868 -0.916 1.332 1.00 0.00 S ATOM 0 H CYS A 32 0.082 -4.673 0.496 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.113 -2.765 2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.322 -2.322 0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.906 -3.063 0.244 1.00 0.00 H new ATOM 464 N THR A 33 -2.278 -3.345 3.784 1.00 0.00 N ATOM 465 CA THR A 33 -3.409 -3.821 4.573 1.00 0.00 C ATOM 466 C THR A 33 -4.734 -3.301 4.016 1.00 0.00 C ATOM 467 O THR A 33 -5.799 -3.587 4.563 1.00 0.00 O ATOM 468 CB THR A 33 -3.253 -3.389 6.031 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.152 -1.979 6.128 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.035 -3.984 6.703 1.00 0.00 C ATOM 0 H THR A 33 -1.848 -2.490 4.137 1.00 0.00 H new ATOM 0 HA THR A 33 -3.421 -4.910 4.517 1.00 0.00 H new ATOM 0 HB THR A 33 -4.145 -3.757 6.539 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.482 -1.745 6.803 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.983 -3.637 7.735 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.106 -5.072 6.688 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.137 -3.672 6.170 1.00 0.00 H new ATOM 478 N GLY A 34 -4.666 -2.537 2.927 1.00 0.00 N ATOM 479 CA GLY A 34 -5.870 -1.995 2.321 1.00 0.00 C ATOM 480 C GLY A 34 -6.747 -1.253 3.314 1.00 0.00 C ATOM 481 O GLY A 34 -7.953 -1.122 3.106 1.00 0.00 O ATOM 0 H GLY A 34 -3.798 -2.284 2.454 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.591 -1.318 1.513 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.443 -2.807 1.873 1.00 0.00 H new ATOM 485 N ARG A 35 -6.144 -0.769 4.396 1.00 0.00 N ATOM 486 CA ARG A 35 -6.886 -0.041 5.421 1.00 0.00 C ATOM 487 C ARG A 35 -6.335 1.372 5.604 1.00 0.00 C ATOM 488 O ARG A 35 -7.078 2.298 5.930 1.00 0.00 O ATOM 489 CB ARG A 35 -6.840 -0.796 6.751 1.00 0.00 C ATOM 490 CG ARG A 35 -5.433 -0.993 7.295 1.00 0.00 C ATOM 491 CD ARG A 35 -5.358 -0.670 8.779 1.00 0.00 C ATOM 492 NE ARG A 35 -4.186 -1.270 9.413 1.00 0.00 N ATOM 493 CZ ARG A 35 -2.960 -0.755 9.344 1.00 0.00 C ATOM 494 NH1 ARG A 35 -2.741 0.367 8.669 1.00 0.00 N ATOM 495 NH2 ARG A 35 -1.951 -1.364 9.951 1.00 0.00 N ATOM 0 H ARG A 35 -5.147 -0.867 4.586 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.922 0.036 5.090 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.432 -0.253 7.488 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.310 -1.771 6.621 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.119 -2.024 7.130 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.738 -0.356 6.748 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.329 0.411 8.913 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.261 -1.028 9.274 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.315 -2.134 9.939 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.514 0.839 8.200 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.800 0.757 8.620 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.114 -2.227 10.470 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.012 -0.970 9.899 1.00 0.00 H new ATOM 509 N SER A 36 -5.032 1.533 5.394 1.00 0.00 N ATOM 510 CA SER A 36 -4.390 2.834 5.539 1.00 0.00 C ATOM 511 C SER A 36 -3.338 3.045 4.455 1.00 0.00 C ATOM 512 O SER A 36 -2.721 2.091 3.982 1.00 0.00 O ATOM 513 CB SER A 36 -3.747 2.958 6.921 1.00 0.00 C ATOM 514 OG SER A 36 -3.325 4.288 7.170 1.00 0.00 O ATOM 0 H SER A 36 -4.401 0.779 5.123 1.00 0.00 H new ATOM 0 HA SER A 36 -5.155 3.603 5.432 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.460 2.650 7.686 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.894 2.283 6.990 1.00 0.00 H new ATOM 0 HG SER A 36 -3.373 4.472 8.131 1.00 0.00 H new ATOM 520 N CYS A 37 -3.136 4.301 4.069 1.00 0.00 N ATOM 521 CA CYS A 37 -2.156 4.636 3.043 1.00 0.00 C ATOM 522 C CYS A 37 -0.734 4.456 3.569 1.00 0.00 C ATOM 523 O CYS A 37 0.205 4.272 2.795 1.00 0.00 O ATOM 524 CB CYS A 37 -2.361 6.075 2.563 1.00 0.00 C ATOM 525 SG CYS A 37 -2.649 6.227 0.771 1.00 0.00 S ATOM 0 H CYS A 37 -3.638 5.103 4.451 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.299 3.958 2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.209 6.507 3.094 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.484 6.664 2.831 1.00 0.00 H new ATOM 530 N GLU A 38 -0.583 4.510 4.889 1.00 0.00 N ATOM 531 CA GLU A 38 0.725 4.352 5.515 1.00 0.00 C ATOM 532 C GLU A 38 1.196 2.904 5.432 1.00 0.00 C ATOM 533 O GLU A 38 0.979 2.117 6.353 1.00 0.00 O ATOM 534 CB GLU A 38 0.672 4.801 6.976 1.00 0.00 C ATOM 535 CG GLU A 38 -0.484 4.197 7.756 1.00 0.00 C ATOM 536 CD GLU A 38 -0.086 3.779 9.158 1.00 0.00 C ATOM 537 OE1 GLU A 38 0.269 2.596 9.347 1.00 0.00 O ATOM 538 OE2 GLU A 38 -0.128 4.634 10.067 1.00 0.00 O ATOM 0 H GLU A 38 -1.349 4.662 5.545 1.00 0.00 H new ATOM 0 HA GLU A 38 1.436 4.978 4.976 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.609 4.532 7.464 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.595 5.888 7.011 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -1.296 4.921 7.814 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.867 3.330 7.217 1.00 0.00 H new ATOM 545 N CYS A 39 1.842 2.559 4.322 1.00 0.00 N ATOM 546 CA CYS A 39 2.345 1.205 4.117 1.00 0.00 C ATOM 547 C CYS A 39 3.308 0.805 5.236 1.00 0.00 C ATOM 548 O CYS A 39 4.421 1.324 5.318 1.00 0.00 O ATOM 549 CB CYS A 39 3.051 1.103 2.764 1.00 0.00 C ATOM 550 SG CYS A 39 3.017 -0.565 2.030 1.00 0.00 S ATOM 0 H CYS A 39 2.029 3.199 3.550 1.00 0.00 H new ATOM 0 HA CYS A 39 1.495 0.522 4.131 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.586 1.803 2.070 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.089 1.415 2.883 1.00 0.00 H new ATOM 555 N PRO A 40 2.894 -0.127 6.115 1.00 0.00 N ATOM 556 CA PRO A 40 3.734 -0.587 7.227 1.00 0.00 C ATOM 557 C PRO A 40 5.113 -1.040 6.761 1.00 0.00 C ATOM 558 O PRO A 40 5.369 -1.152 5.562 1.00 0.00 O ATOM 559 CB PRO A 40 2.949 -1.768 7.802 1.00 0.00 C ATOM 560 CG PRO A 40 1.533 -1.502 7.427 1.00 0.00 C ATOM 561 CD PRO A 40 1.583 -0.803 6.097 1.00 0.00 C ATOM 0 HA PRO A 40 3.924 0.207 7.949 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.297 -2.714 7.387 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.066 -1.832 8.884 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.966 -2.430 7.359 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.041 -0.882 8.176 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.506 -1.508 5.269 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.765 -0.091 5.986 1.00 0.00 H new ATOM 569 N SER A 41 5.999 -1.300 7.717 1.00 0.00 N ATOM 570 CA SER A 41 7.353 -1.742 7.406 1.00 0.00 C ATOM 571 C SER A 41 7.536 -3.217 7.746 1.00 0.00 C ATOM 572 O SER A 41 8.616 -3.640 8.161 1.00 0.00 O ATOM 573 CB SER A 41 8.375 -0.899 8.170 1.00 0.00 C ATOM 574 OG SER A 41 9.695 -1.178 7.735 1.00 0.00 O ATOM 0 H SER A 41 5.803 -1.212 8.714 1.00 0.00 H new ATOM 0 HA SER A 41 7.514 -1.613 6.336 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.158 0.159 8.027 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.291 -1.100 9.238 1.00 0.00 H new ATOM 0 HG SER A 41 9.840 -2.147 7.730 1.00 0.00 H new ATOM 580 N TYR A 42 6.475 -3.997 7.568 1.00 0.00 N ATOM 581 CA TYR A 42 6.519 -5.426 7.856 1.00 0.00 C ATOM 582 C TYR A 42 6.558 -6.241 6.566 1.00 0.00 C ATOM 583 O TYR A 42 5.519 -6.654 6.051 1.00 0.00 O ATOM 584 CB TYR A 42 5.307 -5.835 8.695 1.00 0.00 C ATOM 585 CG TYR A 42 5.260 -5.177 10.056 1.00 0.00 C ATOM 586 CD1 TYR A 42 6.174 -5.518 11.045 1.00 0.00 C ATOM 587 CD2 TYR A 42 4.303 -4.214 10.350 1.00 0.00 C ATOM 588 CE1 TYR A 42 6.135 -4.919 12.290 1.00 0.00 C ATOM 589 CE2 TYR A 42 4.258 -3.610 11.592 1.00 0.00 C ATOM 590 CZ TYR A 42 5.175 -3.966 12.558 1.00 0.00 C ATOM 591 OH TYR A 42 5.133 -3.367 13.796 1.00 0.00 O ATOM 0 H TYR A 42 5.574 -3.664 7.226 1.00 0.00 H new ATOM 0 HA TYR A 42 7.429 -5.630 8.420 1.00 0.00 H new ATOM 0 HB2 TYR A 42 4.397 -5.585 8.149 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.314 -6.917 8.824 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.927 -6.263 10.838 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.583 -3.933 9.596 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.852 -5.196 13.049 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.508 -2.863 11.805 1.00 0.00 H new ATOM 0 HH TYR A 42 4.399 -2.718 13.821 1.00 0.00 H new ATOM 601 N PRO A 43 7.764 -6.484 6.025 1.00 0.00 N ATOM 602 CA PRO A 43 7.934 -7.254 4.789 1.00 0.00 C ATOM 603 C PRO A 43 7.616 -8.733 4.980 1.00 0.00 C ATOM 604 O PRO A 43 7.312 -9.175 6.088 1.00 0.00 O ATOM 605 CB PRO A 43 9.415 -7.065 4.452 1.00 0.00 C ATOM 606 CG PRO A 43 10.068 -6.784 5.761 1.00 0.00 C ATOM 607 CD PRO A 43 9.055 -6.028 6.575 1.00 0.00 C ATOM 0 HA PRO A 43 7.258 -6.916 4.003 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.832 -7.957 3.985 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.560 -6.242 3.752 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.357 -7.709 6.259 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.977 -6.197 5.626 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.142 -6.256 7.637 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.178 -4.950 6.469 1.00 0.00 H new ATOM 615 N GLY A 44 7.687 -9.494 3.892 1.00 0.00 N ATOM 616 CA GLY A 44 7.403 -10.915 3.962 1.00 0.00 C ATOM 617 C GLY A 44 7.953 -11.675 2.771 1.00 0.00 C ATOM 618 O GLY A 44 7.968 -11.107 1.659 1.00 0.00 O ATOM 619 OXT GLY A 44 8.370 -12.839 2.951 1.00 0.00 O ATOM 0 H GLY A 44 7.936 -9.152 2.964 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.830 -11.323 4.878 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.325 -11.065 4.018 1.00 0.00 H new TER 623 GLY A 44