USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 309 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 Single : A 1 CYS N :NH3+ 150:sc= 1.08 (180deg=0.108) USER MOD Single : A 5 HIS : no HD1:sc= -0.955 X(o=-0.96,f=-0.46) USER MOD Single : A 7 SER OG : rot 170:sc= -2.7! USER MOD Single : A 11 GLN : amide:sc= -0.728 X(o=-0.73,f=-0.41) USER MOD Single : A 12 GLN : amide:sc= -0.326 X(o=-0.33,f=-0.08) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.56 K(o=-1.6,f=-4!) USER MOD Single : A 32 TYR OH : rot 180:sc= -1.01 USER MOD Single : A 35 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.735) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.815 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot -140:sc=-0.00774 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.751 -3.684 2.978 1.00 0.00 N ATOM 2 CA CYS A 1 -11.354 -3.169 2.999 1.00 0.00 C ATOM 3 C CYS A 1 -10.871 -2.844 1.587 1.00 0.00 C ATOM 4 O CYS A 1 -11.671 -2.712 0.662 1.00 0.00 O ATOM 5 CB CYS A 1 -10.423 -4.213 3.641 1.00 0.00 C ATOM 6 SG CYS A 1 -11.256 -5.648 4.402 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.890 -4.343 3.771 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.415 -2.889 3.068 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.924 -4.181 2.081 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.335 -2.252 3.588 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.734 -4.577 2.879 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.822 -3.718 4.403 1.00 0.00 H new ATOM 11 N VAL A 2 -9.556 -2.722 1.431 1.00 0.00 N ATOM 12 CA VAL A 2 -8.962 -2.419 0.135 1.00 0.00 C ATOM 13 C VAL A 2 -8.521 -3.691 -0.569 1.00 0.00 C ATOM 14 O VAL A 2 -8.379 -4.741 0.055 1.00 0.00 O ATOM 15 CB VAL A 2 -7.755 -1.469 0.275 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.318 -0.950 -1.086 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.085 -0.313 1.210 1.00 0.00 C ATOM 0 H VAL A 2 -8.881 -2.829 2.188 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.729 -1.924 -0.461 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.928 -2.032 0.707 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.465 -0.282 -0.964 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.034 -1.789 -1.721 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.141 -0.407 -1.550 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.220 0.345 1.295 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.930 0.248 0.811 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.342 -0.703 2.195 1.00 0.00 H new ATOM 27 N ARG A 3 -8.320 -3.592 -1.876 1.00 0.00 N ATOM 28 CA ARG A 3 -7.911 -4.741 -2.663 1.00 0.00 C ATOM 29 C ARG A 3 -6.414 -5.006 -2.513 1.00 0.00 C ATOM 30 O ARG A 3 -5.747 -4.391 -1.682 1.00 0.00 O ATOM 31 CB ARG A 3 -8.268 -4.526 -4.136 1.00 0.00 C ATOM 32 CG ARG A 3 -9.750 -4.694 -4.434 1.00 0.00 C ATOM 33 CD ARG A 3 -10.034 -4.582 -5.923 1.00 0.00 C ATOM 34 NE ARG A 3 -11.408 -4.161 -6.188 1.00 0.00 N ATOM 35 CZ ARG A 3 -11.885 -3.915 -7.406 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.104 -4.046 -8.472 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.147 -3.537 -7.558 1.00 0.00 N ATOM 0 H ARG A 3 -8.434 -2.730 -2.410 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.447 -5.615 -2.292 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.957 -3.525 -4.434 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.701 -5.230 -4.745 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.088 -5.664 -4.070 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.319 -3.936 -3.896 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.343 -3.868 -6.371 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.851 -5.545 -6.400 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.038 -4.049 -5.394 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.133 -4.337 -8.360 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.475 -3.856 -9.403 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.751 -3.435 -6.742 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.514 -3.348 -8.491 1.00 0.00 H new ATOM 51 N LEU A 4 -5.895 -5.930 -3.317 1.00 0.00 N ATOM 52 CA LEU A 4 -4.487 -6.286 -3.271 1.00 0.00 C ATOM 53 C LEU A 4 -3.609 -5.140 -3.758 1.00 0.00 C ATOM 54 O LEU A 4 -2.461 -5.002 -3.333 1.00 0.00 O ATOM 55 CB LEU A 4 -4.245 -7.523 -4.131 1.00 0.00 C ATOM 56 CG LEU A 4 -2.872 -8.158 -3.955 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.915 -9.246 -2.892 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.365 -8.717 -5.276 1.00 0.00 C ATOM 0 H LEU A 4 -6.435 -6.446 -4.011 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.222 -6.497 -2.235 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.007 -8.266 -3.898 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.374 -7.252 -5.179 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.179 -7.385 -3.624 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.924 -9.687 -2.782 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.227 -8.814 -1.941 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.624 -10.018 -3.190 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.383 -9.166 -5.128 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.059 -9.474 -5.641 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.289 -7.912 -6.007 1.00 0.00 H new ATOM 70 N HIS A 5 -4.154 -4.319 -4.646 1.00 0.00 N ATOM 71 CA HIS A 5 -3.422 -3.190 -5.184 1.00 0.00 C ATOM 72 C HIS A 5 -4.371 -2.098 -5.668 1.00 0.00 C ATOM 73 O HIS A 5 -4.439 -1.798 -6.859 1.00 0.00 O ATOM 74 CB HIS A 5 -2.498 -3.632 -6.325 1.00 0.00 C ATOM 75 CG HIS A 5 -3.026 -4.789 -7.118 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.217 -5.783 -7.627 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.289 -5.110 -7.483 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.959 -6.664 -8.274 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.220 -6.280 -8.200 1.00 0.00 N ATOM 0 H HIS A 5 -5.103 -4.418 -5.007 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.811 -2.780 -4.380 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.335 -2.788 -6.996 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.527 -3.901 -5.910 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.184 -4.551 -7.254 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.596 -7.548 -8.778 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.014 -6.772 -8.609 1.00 0.00 H new ATOM 88 N GLU A 6 -5.101 -1.503 -4.728 1.00 0.00 N ATOM 89 CA GLU A 6 -6.044 -0.439 -5.050 1.00 0.00 C ATOM 90 C GLU A 6 -6.012 0.649 -3.984 1.00 0.00 C ATOM 91 O GLU A 6 -5.620 0.403 -2.842 1.00 0.00 O ATOM 92 CB GLU A 6 -7.460 -1.005 -5.179 1.00 0.00 C ATOM 93 CG GLU A 6 -8.370 -0.168 -6.062 1.00 0.00 C ATOM 94 CD GLU A 6 -9.814 -0.628 -6.013 1.00 0.00 C ATOM 95 OE1 GLU A 6 -10.511 -0.293 -5.032 1.00 0.00 O ATOM 96 OE2 GLU A 6 -10.248 -1.326 -6.955 1.00 0.00 O ATOM 0 H GLU A 6 -5.057 -1.741 -3.737 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.751 0.001 -6.003 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.403 -2.015 -5.584 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.903 -1.084 -4.186 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.314 0.875 -5.750 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.013 -0.213 -7.091 1.00 0.00 H new ATOM 103 N SER A 7 -6.428 1.855 -4.361 1.00 0.00 N ATOM 104 CA SER A 7 -6.449 2.979 -3.433 1.00 0.00 C ATOM 105 C SER A 7 -7.421 2.715 -2.289 1.00 0.00 C ATOM 106 O SER A 7 -8.432 2.035 -2.466 1.00 0.00 O ATOM 107 CB SER A 7 -6.836 4.266 -4.167 1.00 0.00 C ATOM 108 OG SER A 7 -7.269 5.263 -3.256 1.00 0.00 O ATOM 0 H SER A 7 -6.754 2.078 -5.301 1.00 0.00 H new ATOM 0 HA SER A 7 -5.449 3.097 -3.016 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.982 4.635 -4.736 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.629 4.055 -4.884 1.00 0.00 H new ATOM 0 HG SER A 7 -7.356 6.119 -3.725 1.00 0.00 H new ATOM 114 N CYS A 8 -7.108 3.251 -1.113 1.00 0.00 N ATOM 115 CA CYS A 8 -7.956 3.065 0.060 1.00 0.00 C ATOM 116 C CYS A 8 -8.665 4.360 0.443 1.00 0.00 C ATOM 117 O CYS A 8 -9.719 4.328 1.080 1.00 0.00 O ATOM 118 CB CYS A 8 -7.127 2.554 1.239 1.00 0.00 C ATOM 119 SG CYS A 8 -5.890 3.745 1.852 1.00 0.00 S ATOM 0 H CYS A 8 -6.275 3.816 -0.947 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.715 2.324 -0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.800 2.293 2.056 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.617 1.638 0.941 1.00 0.00 H new ATOM 124 N LEU A 9 -8.079 5.494 0.049 1.00 0.00 N ATOM 125 CA LEU A 9 -8.637 6.821 0.343 1.00 0.00 C ATOM 126 C LEU A 9 -9.568 6.797 1.554 1.00 0.00 C ATOM 127 O LEU A 9 -10.766 6.551 1.424 1.00 0.00 O ATOM 128 CB LEU A 9 -9.391 7.355 -0.875 1.00 0.00 C ATOM 129 CG LEU A 9 -10.465 6.417 -1.433 1.00 0.00 C ATOM 130 CD1 LEU A 9 -11.695 7.205 -1.859 1.00 0.00 C ATOM 131 CD2 LEU A 9 -9.915 5.614 -2.602 1.00 0.00 C ATOM 0 H LEU A 9 -7.208 5.521 -0.481 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.801 7.480 0.579 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.860 8.302 -0.607 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.671 7.569 -1.665 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.758 5.723 -0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.447 6.521 -2.253 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.103 7.736 -0.999 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.418 7.923 -2.631 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.691 4.953 -2.986 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.594 6.294 -3.391 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.065 5.019 -2.267 1.00 0.00 H new ATOM 143 N GLY A 10 -9.006 7.047 2.732 1.00 0.00 N ATOM 144 CA GLY A 10 -9.800 7.045 3.947 1.00 0.00 C ATOM 145 C GLY A 10 -8.958 6.903 5.202 1.00 0.00 C ATOM 146 O GLY A 10 -9.412 7.239 6.296 1.00 0.00 O ATOM 0 H GLY A 10 -8.016 7.251 2.867 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.373 7.971 4.002 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.519 6.227 3.904 1.00 0.00 H new ATOM 150 N GLN A 11 -7.733 6.401 5.049 1.00 0.00 N ATOM 151 CA GLN A 11 -6.817 6.212 6.177 1.00 0.00 C ATOM 152 C GLN A 11 -7.275 5.078 7.099 1.00 0.00 C ATOM 153 O GLN A 11 -6.474 4.227 7.483 1.00 0.00 O ATOM 154 CB GLN A 11 -6.667 7.509 6.977 1.00 0.00 C ATOM 155 CG GLN A 11 -5.479 8.354 6.549 1.00 0.00 C ATOM 156 CD GLN A 11 -4.174 7.580 6.564 1.00 0.00 C ATOM 157 OE1 GLN A 11 -3.552 7.410 7.612 1.00 0.00 O ATOM 158 NE2 GLN A 11 -3.755 7.107 5.397 1.00 0.00 N ATOM 0 H GLN A 11 -7.349 6.116 4.148 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.848 5.936 5.761 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.578 8.098 6.872 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.566 7.264 8.034 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.656 8.740 5.545 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.393 9.215 7.212 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.304 7.272 4.553 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.884 6.578 5.344 1.00 0.00 H new ATOM 167 N GLN A 12 -8.556 5.071 7.458 1.00 0.00 N ATOM 168 CA GLN A 12 -9.096 4.045 8.337 1.00 0.00 C ATOM 169 C GLN A 12 -9.514 2.797 7.557 1.00 0.00 C ATOM 170 O GLN A 12 -10.079 1.864 8.128 1.00 0.00 O ATOM 171 CB GLN A 12 -10.296 4.602 9.102 1.00 0.00 C ATOM 172 CG GLN A 12 -9.916 5.386 10.348 1.00 0.00 C ATOM 173 CD GLN A 12 -10.626 6.722 10.436 1.00 0.00 C ATOM 174 OE1 GLN A 12 -11.189 7.072 11.473 1.00 0.00 O ATOM 175 NE2 GLN A 12 -10.607 7.476 9.342 1.00 0.00 N ATOM 0 H GLN A 12 -9.237 5.766 7.152 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.312 3.755 9.037 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -10.871 5.248 8.438 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.948 3.777 9.388 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -10.154 4.794 11.232 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -8.838 5.550 10.355 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -10.128 7.147 8.504 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -11.071 8.384 9.340 1.00 0.00 H new ATOM 184 N VAL A 13 -9.232 2.780 6.256 1.00 0.00 N ATOM 185 CA VAL A 13 -9.583 1.641 5.414 1.00 0.00 C ATOM 186 C VAL A 13 -8.346 0.829 5.040 1.00 0.00 C ATOM 187 O VAL A 13 -7.776 1.010 3.965 1.00 0.00 O ATOM 188 CB VAL A 13 -10.295 2.090 4.126 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.830 0.887 3.363 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.416 3.066 4.448 1.00 0.00 C ATOM 0 H VAL A 13 -8.763 3.540 5.764 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.261 1.018 5.997 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.570 2.600 3.492 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.330 1.225 2.455 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.004 0.227 3.098 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.540 0.346 3.988 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.908 3.372 3.525 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.142 2.584 5.103 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.003 3.943 4.947 1.00 0.00 H new ATOM 200 N PRO A 14 -7.914 -0.086 5.926 1.00 0.00 N ATOM 201 CA PRO A 14 -6.741 -0.929 5.678 1.00 0.00 C ATOM 202 C PRO A 14 -7.013 -1.995 4.624 1.00 0.00 C ATOM 203 O PRO A 14 -8.165 -2.288 4.307 1.00 0.00 O ATOM 204 CB PRO A 14 -6.476 -1.578 7.036 1.00 0.00 C ATOM 205 CG PRO A 14 -7.803 -1.595 7.714 1.00 0.00 C ATOM 206 CD PRO A 14 -8.536 -0.372 7.232 1.00 0.00 C ATOM 0 HA PRO A 14 -5.898 -0.354 5.295 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.077 -2.586 6.922 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.745 -1.009 7.611 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.355 -2.502 7.467 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.687 -1.577 8.798 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.606 -0.558 7.134 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.420 0.463 7.923 1.00 0.00 H new ATOM 214 N CYS A 15 -5.946 -2.571 4.083 1.00 0.00 N ATOM 215 CA CYS A 15 -6.077 -3.604 3.062 1.00 0.00 C ATOM 216 C CYS A 15 -6.773 -4.842 3.618 1.00 0.00 C ATOM 217 O CYS A 15 -6.531 -5.250 4.754 1.00 0.00 O ATOM 218 CB CYS A 15 -4.704 -3.986 2.505 1.00 0.00 C ATOM 219 SG CYS A 15 -4.780 -4.977 0.979 1.00 0.00 S ATOM 0 H CYS A 15 -4.984 -2.342 4.333 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.688 -3.198 2.256 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.136 -3.077 2.309 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.157 -4.546 3.264 1.00 0.00 H new ATOM 224 N CYS A 16 -7.635 -5.439 2.802 1.00 0.00 N ATOM 225 CA CYS A 16 -8.371 -6.636 3.196 1.00 0.00 C ATOM 226 C CYS A 16 -7.453 -7.858 3.262 1.00 0.00 C ATOM 227 O CYS A 16 -7.870 -8.932 3.701 1.00 0.00 O ATOM 228 CB CYS A 16 -9.512 -6.896 2.212 1.00 0.00 C ATOM 229 SG CYS A 16 -11.153 -7.103 2.985 1.00 0.00 S ATOM 0 H CYS A 16 -7.842 -5.112 1.858 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.781 -6.466 4.192 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.560 -6.068 1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.281 -7.793 1.637 1.00 0.00 H new ATOM 234 N ASP A 17 -6.207 -7.699 2.817 1.00 0.00 N ATOM 235 CA ASP A 17 -5.247 -8.799 2.822 1.00 0.00 C ATOM 236 C ASP A 17 -4.541 -8.915 4.175 1.00 0.00 C ATOM 237 O ASP A 17 -4.180 -7.908 4.788 1.00 0.00 O ATOM 238 CB ASP A 17 -4.217 -8.600 1.709 1.00 0.00 C ATOM 239 CG ASP A 17 -4.485 -9.487 0.510 1.00 0.00 C ATOM 240 OD1 ASP A 17 -5.501 -9.263 -0.179 1.00 0.00 O ATOM 241 OD2 ASP A 17 -3.677 -10.408 0.261 1.00 0.00 O ATOM 0 H ASP A 17 -5.841 -6.821 2.450 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.794 -9.725 2.647 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.223 -7.556 1.394 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.221 -8.810 2.098 1.00 0.00 H new ATOM 246 N PRO A 18 -4.325 -10.154 4.654 1.00 0.00 N ATOM 247 CA PRO A 18 -3.651 -10.396 5.933 1.00 0.00 C ATOM 248 C PRO A 18 -2.280 -9.734 5.987 1.00 0.00 C ATOM 249 O PRO A 18 -1.484 -9.857 5.055 1.00 0.00 O ATOM 250 CB PRO A 18 -3.514 -11.924 5.999 1.00 0.00 C ATOM 251 CG PRO A 18 -3.769 -12.406 4.610 1.00 0.00 C ATOM 252 CD PRO A 18 -4.705 -11.409 3.992 1.00 0.00 C ATOM 0 HA PRO A 18 -4.210 -9.979 6.771 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.520 -12.215 6.339 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.229 -12.352 6.701 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.840 -12.473 4.043 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.210 -13.403 4.618 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.578 -11.351 2.911 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.748 -11.664 4.177 1.00 0.00 H new ATOM 260 N CYS A 19 -2.014 -9.028 7.079 1.00 0.00 N ATOM 261 CA CYS A 19 -0.742 -8.339 7.251 1.00 0.00 C ATOM 262 C CYS A 19 -0.547 -7.265 6.182 1.00 0.00 C ATOM 263 O CYS A 19 0.567 -6.790 5.964 1.00 0.00 O ATOM 264 CB CYS A 19 0.417 -9.339 7.203 1.00 0.00 C ATOM 265 SG CYS A 19 2.030 -8.634 7.672 1.00 0.00 S ATOM 0 H CYS A 19 -2.662 -8.918 7.859 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.755 -7.853 8.227 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.190 -10.173 7.867 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.490 -9.746 6.194 1.00 0.00 H new ATOM 270 N ALA A 20 -1.636 -6.881 5.516 1.00 0.00 N ATOM 271 CA ALA A 20 -1.571 -5.861 4.478 1.00 0.00 C ATOM 272 C ALA A 20 -2.141 -4.539 4.977 1.00 0.00 C ATOM 273 O ALA A 20 -3.180 -4.510 5.637 1.00 0.00 O ATOM 274 CB ALA A 20 -2.313 -6.325 3.233 1.00 0.00 C ATOM 0 H ALA A 20 -2.569 -7.261 5.678 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.524 -5.702 4.221 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.256 -5.552 2.466 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.858 -7.242 2.859 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.358 -6.513 3.481 1.00 0.00 H new ATOM 280 N THR A 21 -1.456 -3.445 4.660 1.00 0.00 N ATOM 281 CA THR A 21 -1.898 -2.120 5.079 1.00 0.00 C ATOM 282 C THR A 21 -1.757 -1.114 3.942 1.00 0.00 C ATOM 283 O THR A 21 -0.891 -1.254 3.079 1.00 0.00 O ATOM 284 CB THR A 21 -1.095 -1.653 6.294 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.578 -0.406 6.766 1.00 0.00 O ATOM 286 CG2 THR A 21 0.383 -1.495 6.009 1.00 0.00 C ATOM 0 H THR A 21 -0.594 -3.450 4.115 1.00 0.00 H new ATOM 0 HA THR A 21 -2.951 -2.185 5.352 1.00 0.00 H new ATOM 0 HB THR A 21 -1.223 -2.435 7.043 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.053 -0.125 7.544 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.894 -1.162 6.912 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.796 -2.452 5.690 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.524 -0.758 5.219 1.00 0.00 H new ATOM 294 N CYS A 22 -2.619 -0.102 3.946 1.00 0.00 N ATOM 295 CA CYS A 22 -2.594 0.927 2.913 1.00 0.00 C ATOM 296 C CYS A 22 -1.392 1.849 3.081 1.00 0.00 C ATOM 297 O CYS A 22 -1.231 2.494 4.116 1.00 0.00 O ATOM 298 CB CYS A 22 -3.883 1.742 2.947 1.00 0.00 C ATOM 299 SG CYS A 22 -4.116 2.821 1.498 1.00 0.00 S ATOM 0 H CYS A 22 -3.343 0.027 4.653 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.510 0.429 1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.730 1.060 3.019 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.890 2.355 3.848 1.00 0.00 H new ATOM 304 N TYR A 23 -0.554 1.913 2.051 1.00 0.00 N ATOM 305 CA TYR A 23 0.631 2.763 2.078 1.00 0.00 C ATOM 306 C TYR A 23 0.447 3.970 1.164 1.00 0.00 C ATOM 307 O TYR A 23 -0.080 3.847 0.058 1.00 0.00 O ATOM 308 CB TYR A 23 1.866 1.969 1.649 1.00 0.00 C ATOM 309 CG TYR A 23 3.157 2.751 1.767 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.623 3.176 3.005 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.909 3.064 0.640 1.00 0.00 C ATOM 312 CE1 TYR A 23 4.799 3.891 3.117 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.086 3.777 0.744 1.00 0.00 C ATOM 314 CZ TYR A 23 5.528 4.190 1.984 1.00 0.00 C ATOM 315 OH TYR A 23 6.700 4.903 2.092 1.00 0.00 O ATOM 0 H TYR A 23 -0.674 1.386 1.186 1.00 0.00 H new ATOM 0 HA TYR A 23 0.774 3.116 3.099 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.939 1.068 2.258 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.739 1.645 0.616 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.056 2.943 3.894 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.566 2.744 -0.333 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.147 4.215 4.087 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.659 4.011 -0.141 1.00 0.00 H new ATOM 0 HH TYR A 23 7.090 5.028 1.202 1.00 0.00 H new ATOM 325 N CYS A 24 0.882 5.133 1.632 1.00 0.00 N ATOM 326 CA CYS A 24 0.761 6.361 0.857 1.00 0.00 C ATOM 327 C CYS A 24 2.102 6.757 0.250 1.00 0.00 C ATOM 328 O CYS A 24 3.127 6.758 0.931 1.00 0.00 O ATOM 329 CB CYS A 24 0.234 7.495 1.738 1.00 0.00 C ATOM 330 SG CYS A 24 -1.302 7.089 2.630 1.00 0.00 S ATOM 0 H CYS A 24 1.322 5.252 2.545 1.00 0.00 H new ATOM 0 HA CYS A 24 0.055 6.180 0.047 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.002 7.765 2.463 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.060 8.373 1.116 1.00 0.00 H new ATOM 335 N ARG A 25 2.089 7.093 -1.037 1.00 0.00 N ATOM 336 CA ARG A 25 3.306 7.491 -1.733 1.00 0.00 C ATOM 337 C ARG A 25 3.762 8.881 -1.299 1.00 0.00 C ATOM 338 O ARG A 25 4.875 9.305 -1.610 1.00 0.00 O ATOM 339 CB ARG A 25 3.095 7.451 -3.242 1.00 0.00 C ATOM 340 CG ARG A 25 3.997 6.457 -3.957 1.00 0.00 C ATOM 341 CD ARG A 25 4.769 7.116 -5.089 1.00 0.00 C ATOM 342 NE ARG A 25 5.393 8.368 -4.669 1.00 0.00 N ATOM 343 CZ ARG A 25 6.448 8.437 -3.860 1.00 0.00 C ATOM 344 NH1 ARG A 25 7.002 7.327 -3.385 1.00 0.00 N ATOM 345 NH2 ARG A 25 6.952 9.616 -3.527 1.00 0.00 N ATOM 0 H ARG A 25 1.250 7.097 -1.617 1.00 0.00 H new ATOM 0 HA ARG A 25 4.089 6.781 -1.468 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.055 7.199 -3.448 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.269 8.446 -3.651 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.697 6.021 -3.244 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.396 5.639 -4.354 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.537 6.432 -5.451 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.095 7.309 -5.924 1.00 0.00 H new ATOM 0 HE ARG A 25 4.997 9.241 -5.016 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.619 6.417 -3.640 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.810 7.385 -2.765 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.532 10.471 -3.890 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.760 9.668 -2.907 1.00 0.00 H new ATOM 359 N PHE A 26 2.897 9.578 -0.577 1.00 0.00 N ATOM 360 CA PHE A 26 3.194 10.913 -0.087 1.00 0.00 C ATOM 361 C PHE A 26 2.555 11.104 1.286 1.00 0.00 C ATOM 362 O PHE A 26 2.248 10.128 1.971 1.00 0.00 O ATOM 363 CB PHE A 26 2.674 11.961 -1.079 1.00 0.00 C ATOM 364 CG PHE A 26 3.730 12.909 -1.582 1.00 0.00 C ATOM 365 CD1 PHE A 26 5.029 12.479 -1.804 1.00 0.00 C ATOM 366 CD2 PHE A 26 3.415 14.235 -1.839 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.994 13.352 -2.270 1.00 0.00 C ATOM 368 CE2 PHE A 26 4.377 15.113 -2.306 1.00 0.00 C ATOM 369 CZ PHE A 26 5.668 14.670 -2.521 1.00 0.00 C ATOM 0 H PHE A 26 1.973 9.234 -0.316 1.00 0.00 H new ATOM 0 HA PHE A 26 4.273 11.037 0.008 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.226 11.449 -1.930 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.882 12.537 -0.600 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.290 11.449 -1.610 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.407 14.586 -1.673 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.002 13.003 -2.438 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.119 16.143 -2.502 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.421 15.354 -2.885 1.00 0.00 H new ATOM 379 N PHE A 27 2.347 12.351 1.685 1.00 0.00 N ATOM 380 CA PHE A 27 1.738 12.643 2.964 1.00 0.00 C ATOM 381 C PHE A 27 0.377 11.961 3.071 1.00 0.00 C ATOM 382 O PHE A 27 0.185 11.058 3.887 1.00 0.00 O ATOM 383 CB PHE A 27 1.587 14.155 3.152 1.00 0.00 C ATOM 384 CG PHE A 27 2.127 15.003 2.030 1.00 0.00 C ATOM 385 CD1 PHE A 27 3.480 15.286 1.951 1.00 0.00 C ATOM 386 CD2 PHE A 27 1.279 15.520 1.065 1.00 0.00 C ATOM 387 CE1 PHE A 27 3.978 16.070 0.928 1.00 0.00 C ATOM 388 CE2 PHE A 27 1.771 16.304 0.039 1.00 0.00 C ATOM 389 CZ PHE A 27 3.123 16.580 -0.029 1.00 0.00 C ATOM 0 H PHE A 27 2.594 13.175 1.136 1.00 0.00 H new ATOM 0 HA PHE A 27 2.386 12.257 3.751 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.529 14.384 3.281 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.090 14.441 4.076 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.153 14.890 2.697 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.221 15.308 1.115 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.035 16.284 0.877 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.100 16.700 -0.709 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.510 17.193 -0.829 1.00 0.00 H new ATOM 399 N ASN A 28 -0.559 12.394 2.234 1.00 0.00 N ATOM 400 CA ASN A 28 -1.899 11.825 2.222 1.00 0.00 C ATOM 401 C ASN A 28 -2.557 12.026 0.860 1.00 0.00 C ATOM 402 O ASN A 28 -3.344 12.953 0.674 1.00 0.00 O ATOM 403 CB ASN A 28 -2.758 12.459 3.317 1.00 0.00 C ATOM 404 CG ASN A 28 -2.669 13.973 3.317 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.648 14.548 3.693 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.745 14.628 2.896 1.00 0.00 N ATOM 0 H ASN A 28 -0.413 13.140 1.553 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.816 10.755 2.414 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.797 12.159 3.180 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.442 12.079 4.289 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.746 15.648 2.876 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.571 14.111 2.593 1.00 0.00 H new ATOM 413 N ALA A 29 -2.228 11.157 -0.094 1.00 0.00 N ATOM 414 CA ALA A 29 -2.792 11.258 -1.436 1.00 0.00 C ATOM 415 C ALA A 29 -2.850 9.897 -2.122 1.00 0.00 C ATOM 416 O ALA A 29 -3.921 9.302 -2.251 1.00 0.00 O ATOM 417 CB ALA A 29 -1.983 12.236 -2.274 1.00 0.00 C ATOM 0 H ALA A 29 -1.579 10.381 0.037 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.813 11.627 -1.342 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.414 12.302 -3.273 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.002 13.220 -1.805 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.953 11.888 -2.346 1.00 0.00 H new ATOM 423 N PHE A 30 -1.698 9.410 -2.570 1.00 0.00 N ATOM 424 CA PHE A 30 -1.626 8.122 -3.251 1.00 0.00 C ATOM 425 C PHE A 30 -1.542 6.978 -2.246 1.00 0.00 C ATOM 426 O PHE A 30 -0.494 6.351 -2.089 1.00 0.00 O ATOM 427 CB PHE A 30 -0.421 8.084 -4.191 1.00 0.00 C ATOM 428 CG PHE A 30 -0.743 8.502 -5.597 1.00 0.00 C ATOM 429 CD1 PHE A 30 -1.519 9.625 -5.839 1.00 0.00 C ATOM 430 CD2 PHE A 30 -0.272 7.772 -6.676 1.00 0.00 C ATOM 431 CE1 PHE A 30 -1.818 10.012 -7.132 1.00 0.00 C ATOM 432 CE2 PHE A 30 -0.568 8.154 -7.971 1.00 0.00 C ATOM 433 CZ PHE A 30 -1.342 9.276 -8.199 1.00 0.00 C ATOM 0 H PHE A 30 -0.802 9.887 -2.474 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.537 7.998 -3.837 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.358 8.736 -3.796 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.014 7.073 -4.205 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.894 10.204 -5.008 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.333 6.894 -6.503 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.423 10.889 -7.307 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.195 7.576 -8.804 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.574 9.577 -9.210 1.00 0.00 H new ATOM 443 N CYS A 31 -2.654 6.714 -1.565 1.00 0.00 N ATOM 444 CA CYS A 31 -2.707 5.649 -0.573 1.00 0.00 C ATOM 445 C CYS A 31 -3.407 4.413 -1.130 1.00 0.00 C ATOM 446 O CYS A 31 -4.600 4.446 -1.433 1.00 0.00 O ATOM 447 CB CYS A 31 -3.429 6.134 0.687 1.00 0.00 C ATOM 448 SG CYS A 31 -2.772 7.693 1.364 1.00 0.00 S ATOM 0 H CYS A 31 -3.529 7.224 -1.683 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.683 5.376 -0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.487 6.266 0.459 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.362 5.361 1.452 1.00 0.00 H new ATOM 453 N TYR A 32 -2.658 3.323 -1.255 1.00 0.00 N ATOM 454 CA TYR A 32 -3.205 2.070 -1.766 1.00 0.00 C ATOM 455 C TYR A 32 -2.702 0.890 -0.940 1.00 0.00 C ATOM 456 O TYR A 32 -1.720 1.010 -0.209 1.00 0.00 O ATOM 457 CB TYR A 32 -2.830 1.878 -3.238 1.00 0.00 C ATOM 458 CG TYR A 32 -1.434 2.349 -3.580 1.00 0.00 C ATOM 459 CD1 TYR A 32 -1.199 3.667 -3.951 1.00 0.00 C ATOM 460 CD2 TYR A 32 -0.354 1.478 -3.534 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.074 4.103 -4.265 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.922 1.905 -3.847 1.00 0.00 C ATOM 463 CZ TYR A 32 1.130 3.218 -4.213 1.00 0.00 C ATOM 464 OH TYR A 32 2.400 3.649 -4.526 1.00 0.00 O ATOM 0 H TYR A 32 -1.669 3.281 -1.009 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.291 2.116 -1.686 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.919 0.821 -3.491 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.547 2.416 -3.859 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.025 4.362 -3.995 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -0.514 0.449 -3.249 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.241 5.131 -4.550 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.752 1.215 -3.805 1.00 0.00 H new ATOM 0 HH TYR A 32 3.029 2.903 -4.439 1.00 0.00 H new ATOM 474 N CYS A 33 -3.378 -0.249 -1.058 1.00 0.00 N ATOM 475 CA CYS A 33 -2.995 -1.446 -0.316 1.00 0.00 C ATOM 476 C CYS A 33 -1.517 -1.775 -0.520 1.00 0.00 C ATOM 477 O CYS A 33 -0.989 -1.656 -1.626 1.00 0.00 O ATOM 478 CB CYS A 33 -3.861 -2.639 -0.740 1.00 0.00 C ATOM 479 SG CYS A 33 -3.255 -4.257 -0.151 1.00 0.00 S ATOM 0 H CYS A 33 -4.193 -0.368 -1.660 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.157 -1.247 0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.874 -2.487 -0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.920 -2.661 -1.828 1.00 0.00 H new ATOM 484 N ARG A 34 -0.861 -2.192 0.557 1.00 0.00 N ATOM 485 CA ARG A 34 0.552 -2.549 0.508 1.00 0.00 C ATOM 486 C ARG A 34 0.806 -3.824 1.307 1.00 0.00 C ATOM 487 O ARG A 34 0.420 -3.926 2.473 1.00 0.00 O ATOM 488 CB ARG A 34 1.411 -1.404 1.052 1.00 0.00 C ATOM 489 CG ARG A 34 2.458 -0.910 0.067 1.00 0.00 C ATOM 490 CD ARG A 34 3.607 -1.895 -0.071 1.00 0.00 C ATOM 491 NE ARG A 34 3.498 -2.700 -1.285 1.00 0.00 N ATOM 492 CZ ARG A 34 3.848 -2.268 -2.494 1.00 0.00 C ATOM 493 NH1 ARG A 34 4.330 -1.042 -2.656 1.00 0.00 N ATOM 494 NH2 ARG A 34 3.719 -3.066 -3.546 1.00 0.00 N ATOM 0 H ARG A 34 -1.287 -2.291 1.478 1.00 0.00 H new ATOM 0 HA ARG A 34 0.827 -2.728 -0.531 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.762 -0.573 1.327 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.909 -1.735 1.963 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.995 -0.751 -0.907 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.843 0.055 0.398 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.551 -1.351 -0.081 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.627 -2.552 0.799 1.00 0.00 H new ATOM 0 HE ARG A 34 3.132 -3.648 -1.201 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.434 -0.424 -1.851 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.596 -0.717 -3.586 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.352 -4.010 -3.428 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.987 -2.735 -4.473 1.00 0.00 H new ATOM 508 N LYS A 35 1.452 -4.797 0.672 1.00 0.00 N ATOM 509 CA LYS A 35 1.750 -6.070 1.321 1.00 0.00 C ATOM 510 C LYS A 35 3.035 -5.999 2.148 1.00 0.00 C ATOM 511 O LYS A 35 3.558 -7.027 2.578 1.00 0.00 O ATOM 512 CB LYS A 35 1.867 -7.180 0.276 1.00 0.00 C ATOM 513 CG LYS A 35 0.543 -7.537 -0.380 1.00 0.00 C ATOM 514 CD LYS A 35 0.735 -7.967 -1.825 1.00 0.00 C ATOM 515 CE LYS A 35 0.798 -6.768 -2.757 1.00 0.00 C ATOM 516 NZ LYS A 35 0.591 -7.159 -4.179 1.00 0.00 N ATOM 0 H LYS A 35 1.779 -4.729 -0.292 1.00 0.00 H new ATOM 0 HA LYS A 35 0.927 -6.293 2.000 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.573 -6.870 -0.494 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.281 -8.071 0.748 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.064 -8.341 0.179 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.127 -6.678 -0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.653 -8.548 -1.914 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.085 -8.619 -2.124 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.039 -6.042 -2.466 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.766 -6.277 -2.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.365 -6.777 -4.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.579 -8.196 -4.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.316 -6.777 -4.516 1.00 0.00 H new ATOM 530 N LEU A 36 3.542 -4.789 2.372 1.00 0.00 N ATOM 531 CA LEU A 36 4.759 -4.607 3.146 1.00 0.00 C ATOM 532 C LEU A 36 5.934 -5.310 2.492 1.00 0.00 C ATOM 533 O LEU A 36 5.994 -6.538 2.440 1.00 0.00 O ATOM 534 CB LEU A 36 4.562 -5.116 4.571 1.00 0.00 C ATOM 535 CG LEU A 36 4.060 -4.055 5.548 1.00 0.00 C ATOM 536 CD1 LEU A 36 2.690 -4.430 6.093 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.053 -3.856 6.683 1.00 0.00 C ATOM 0 H LEU A 36 3.127 -3.923 2.027 1.00 0.00 H new ATOM 0 HA LEU A 36 4.981 -3.540 3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.853 -5.944 4.555 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.508 -5.513 4.938 1.00 0.00 H new ATOM 0 HG LEU A 36 3.966 -3.113 5.008 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.351 -3.661 6.787 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.981 -4.513 5.269 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.755 -5.385 6.614 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.676 -3.096 7.367 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.184 -4.795 7.220 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.011 -3.534 6.276 1.00 0.00 H new ATOM 549 N GLY A 37 6.869 -4.514 1.996 1.00 0.00 N ATOM 550 CA GLY A 37 8.046 -5.063 1.345 1.00 0.00 C ATOM 551 C GLY A 37 9.064 -5.600 2.334 1.00 0.00 C ATOM 552 O GLY A 37 10.233 -5.218 2.301 1.00 0.00 O ATOM 0 H GLY A 37 6.836 -3.495 2.032 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.743 -5.864 0.670 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.512 -4.290 0.733 1.00 0.00 H new ATOM 556 N THR A 38 8.618 -6.492 3.215 1.00 0.00 N ATOM 557 CA THR A 38 9.497 -7.086 4.215 1.00 0.00 C ATOM 558 C THR A 38 10.118 -8.373 3.685 1.00 0.00 C ATOM 559 O THR A 38 9.698 -9.473 4.047 1.00 0.00 O ATOM 560 CB THR A 38 8.722 -7.369 5.502 1.00 0.00 C ATOM 561 OG1 THR A 38 7.525 -8.073 5.224 1.00 0.00 O ATOM 562 CG2 THR A 38 8.353 -6.116 6.264 1.00 0.00 C ATOM 0 H THR A 38 7.653 -6.819 3.256 1.00 0.00 H new ATOM 0 HA THR A 38 10.296 -6.378 4.433 1.00 0.00 H new ATOM 0 HB THR A 38 9.394 -7.965 6.119 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.045 -8.246 6.061 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.805 -6.387 7.166 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.260 -5.577 6.538 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.728 -5.480 5.637 1.00 0.00 H new ATOM 570 N ALA A 39 11.117 -8.228 2.823 1.00 0.00 N ATOM 571 CA ALA A 39 11.796 -9.378 2.235 1.00 0.00 C ATOM 572 C ALA A 39 12.463 -10.239 3.304 1.00 0.00 C ATOM 573 O ALA A 39 12.807 -11.396 3.055 1.00 0.00 O ATOM 574 CB ALA A 39 12.820 -8.918 1.210 1.00 0.00 C ATOM 0 H ALA A 39 11.476 -7.324 2.515 1.00 0.00 H new ATOM 0 HA ALA A 39 11.045 -9.991 1.736 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.319 -9.786 0.779 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.318 -8.359 0.420 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.558 -8.279 1.695 1.00 0.00 H new ATOM 580 N MET A 40 12.645 -9.673 4.492 1.00 0.00 N ATOM 581 CA MET A 40 13.269 -10.395 5.593 1.00 0.00 C ATOM 582 C MET A 40 12.244 -11.251 6.332 1.00 0.00 C ATOM 583 O MET A 40 12.549 -12.356 6.779 1.00 0.00 O ATOM 584 CB MET A 40 13.928 -9.415 6.566 1.00 0.00 C ATOM 585 CG MET A 40 15.370 -9.089 6.217 1.00 0.00 C ATOM 586 SD MET A 40 15.543 -8.387 4.566 1.00 0.00 S ATOM 587 CE MET A 40 17.326 -8.352 4.396 1.00 0.00 C ATOM 0 H MET A 40 12.369 -8.717 4.716 1.00 0.00 H new ATOM 0 HA MET A 40 14.033 -11.052 5.177 1.00 0.00 H new ATOM 0 HB2 MET A 40 13.350 -8.491 6.585 1.00 0.00 H new ATOM 0 HB3 MET A 40 13.892 -9.835 7.571 1.00 0.00 H new ATOM 0 HG2 MET A 40 15.767 -8.387 6.950 1.00 0.00 H new ATOM 0 HG3 MET A 40 15.971 -9.996 6.287 1.00 0.00 H new ATOM 0 HE1 MET A 40 17.591 -7.941 3.422 1.00 0.00 H new ATOM 0 HE2 MET A 40 17.754 -7.729 5.181 1.00 0.00 H new ATOM 0 HE3 MET A 40 17.720 -9.365 4.482 1.00 0.00 H new ATOM 597 N ASN A 41 11.026 -10.732 6.454 1.00 0.00 N ATOM 598 CA ASN A 41 9.954 -11.446 7.137 1.00 0.00 C ATOM 599 C ASN A 41 8.592 -11.068 6.556 1.00 0.00 C ATOM 600 O ASN A 41 7.778 -10.429 7.221 1.00 0.00 O ATOM 601 CB ASN A 41 9.987 -11.146 8.637 1.00 0.00 C ATOM 602 CG ASN A 41 10.765 -12.186 9.417 1.00 0.00 C ATOM 603 OD1 ASN A 41 10.289 -13.300 9.637 1.00 0.00 O ATOM 604 ND2 ASN A 41 11.971 -11.826 9.844 1.00 0.00 N ATOM 0 H ASN A 41 10.757 -9.819 6.088 1.00 0.00 H new ATOM 0 HA ASN A 41 10.108 -12.515 6.986 1.00 0.00 H new ATOM 0 HB2 ASN A 41 10.434 -10.165 8.799 1.00 0.00 H new ATOM 0 HB3 ASN A 41 8.967 -11.098 9.018 1.00 0.00 H new ATOM 0 HD21 ASN A 41 12.541 -12.483 10.377 1.00 0.00 H new ATOM 0 HD22 ASN A 41 12.327 -10.892 9.639 1.00 0.00 H new ATOM 611 N PRO A 42 8.327 -11.460 5.296 1.00 0.00 N ATOM 612 CA PRO A 42 7.062 -11.160 4.627 1.00 0.00 C ATOM 613 C PRO A 42 5.928 -12.074 5.081 1.00 0.00 C ATOM 614 O PRO A 42 6.130 -13.271 5.294 1.00 0.00 O ATOM 615 CB PRO A 42 7.387 -11.402 3.154 1.00 0.00 C ATOM 616 CG PRO A 42 8.443 -12.452 3.172 1.00 0.00 C ATOM 617 CD PRO A 42 9.243 -12.227 4.429 1.00 0.00 C ATOM 0 HA PRO A 42 6.711 -10.151 4.846 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.507 -11.734 2.603 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.741 -10.491 2.671 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.001 -13.448 3.166 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.078 -12.380 2.289 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.536 -13.170 4.891 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.160 -11.673 4.226 1.00 0.00 H new ATOM 625 N CYS A 43 4.736 -11.505 5.229 1.00 0.00 N ATOM 626 CA CYS A 43 3.576 -12.243 5.649 1.00 0.00 C ATOM 627 C CYS A 43 2.940 -12.967 4.473 1.00 0.00 C ATOM 628 O CYS A 43 3.556 -13.830 3.847 1.00 0.00 O ATOM 629 CB CYS A 43 2.591 -11.268 6.275 1.00 0.00 C ATOM 630 SG CYS A 43 3.302 -10.213 7.579 1.00 0.00 S ATOM 0 H CYS A 43 4.559 -10.515 5.058 1.00 0.00 H new ATOM 0 HA CYS A 43 3.865 -13.000 6.378 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.182 -10.630 5.491 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.758 -11.832 6.695 1.00 0.00 H new ATOM 635 N SER A 44 1.708 -12.605 4.188 1.00 0.00 N ATOM 636 CA SER A 44 0.963 -13.204 3.097 1.00 0.00 C ATOM 637 C SER A 44 1.327 -12.555 1.765 1.00 0.00 C ATOM 638 O SER A 44 0.584 -11.723 1.244 1.00 0.00 O ATOM 639 CB SER A 44 -0.543 -13.082 3.347 1.00 0.00 C ATOM 640 OG SER A 44 -1.063 -14.271 3.915 1.00 0.00 O ATOM 0 H SER A 44 1.194 -11.890 4.703 1.00 0.00 H new ATOM 0 HA SER A 44 1.229 -14.260 3.048 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.737 -12.242 4.013 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.055 -12.870 2.408 1.00 0.00 H new ATOM 0 HG SER A 44 -1.937 -14.468 3.518 1.00 0.00 H new