USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 343 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 32 SER OG : rot 128:sc= 0.494 USER MOD Set 1.2: A 44 THR OG1 : rot -94:sc= -0.181 USER MOD Single : A 1 LYS N :NH3+ -115:sc= 0.113 (180deg=-0.00502) USER MOD Single : A 1 LYS NZ :NH3+ 163:sc= -0.0395 (180deg=-0.265) USER MOD Single : A 2 THR OG1 : rot 69:sc= -7.09! USER MOD Single : A 5 ASN : amide:sc= -0.315 X(o=-0.31,f=-0.047) USER MOD Single : A 7 SER OG : rot -89:sc= -1.22! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0789) USER MOD Single : A 19 ASN : amide:sc= -10.2! C(o=-10!,f=-5.8!) USER MOD Single : A 21 ASN : amide:sc= -2.08 K(o=-2.1,f=-0.06) USER MOD Single : A 22 LYS NZ :NH3+ -167:sc= -0.0048 (180deg=-0.138) USER MOD Single : A 23 HIS : no HD1:sc= -1.25 X(o=-1.3,f=-1.7) USER MOD Single : A 26 ASN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD Single : A 27 ASN : amide:sc= 0.636 K(o=0.64,f=-0.13) USER MOD Single : A 29 HIS : no HE2:sc= -0.028 X(o=-0.028,f=-0.25) USER MOD Single : A 45 ASN : amide:sc= -4.9! C(o=-4.9!,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.770 6.766 6.606 1.00 0.00 N ATOM 2 CA LYS A 1 12.094 5.730 5.793 1.00 0.00 C ATOM 3 C LYS A 1 12.323 5.985 4.309 1.00 0.00 C ATOM 4 O LYS A 1 12.999 6.941 3.927 1.00 0.00 O ATOM 5 CB LYS A 1 10.590 5.717 6.087 1.00 0.00 C ATOM 6 CG LYS A 1 9.885 7.004 5.691 1.00 0.00 C ATOM 7 CD LYS A 1 8.370 6.882 5.797 1.00 0.00 C ATOM 8 CE LYS A 1 7.891 6.860 7.242 1.00 0.00 C ATOM 9 NZ LYS A 1 8.165 8.145 7.940 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 13.525 6.327 7.170 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.181 7.486 5.978 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.079 7.214 7.242 1.00 0.00 H new ATOM 0 HA LYS A 1 12.517 4.760 6.056 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.131 4.882 5.557 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.437 5.541 7.152 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.229 7.817 6.331 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.157 7.266 4.668 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.903 7.717 5.275 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.045 5.971 5.295 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.821 6.656 7.266 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.383 6.046 7.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.585 8.202 8.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 9.172 8.193 8.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.930 8.939 7.311 1.00 0.00 H new ATOM 25 N THR A 2 11.749 5.131 3.481 1.00 0.00 N ATOM 26 CA THR A 2 11.810 5.296 2.044 1.00 0.00 C ATOM 27 C THR A 2 10.493 5.870 1.544 1.00 0.00 C ATOM 28 O THR A 2 9.587 6.121 2.339 1.00 0.00 O ATOM 29 CB THR A 2 12.123 3.982 1.310 1.00 0.00 C ATOM 30 OG1 THR A 2 11.045 3.069 1.462 1.00 0.00 O ATOM 31 CG2 THR A 2 13.400 3.355 1.841 1.00 0.00 C ATOM 0 H THR A 2 11.230 4.308 3.786 1.00 0.00 H new ATOM 0 HA THR A 2 12.628 5.983 1.827 1.00 0.00 H new ATOM 0 HB THR A 2 12.260 4.209 0.253 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.267 3.396 0.964 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.599 2.427 1.306 1.00 0.00 H new ATOM 0 HG22 THR A 2 14.232 4.044 1.695 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.287 3.143 2.904 1.00 0.00 H new ATOM 39 N CYS A 3 10.411 6.112 0.251 1.00 0.00 N ATOM 40 CA CYS A 3 9.243 6.747 -0.358 1.00 0.00 C ATOM 41 C CYS A 3 7.971 5.990 0.008 1.00 0.00 C ATOM 42 O CYS A 3 7.775 4.848 -0.394 1.00 0.00 O ATOM 43 CB CYS A 3 9.400 6.775 -1.877 1.00 0.00 C ATOM 44 SG CYS A 3 11.065 7.261 -2.431 1.00 0.00 S ATOM 0 H CYS A 3 11.148 5.877 -0.413 1.00 0.00 H new ATOM 0 HA CYS A 3 9.168 7.767 0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.168 5.788 -2.276 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.670 7.468 -2.296 1.00 0.00 H new ATOM 49 N GLU A 4 7.110 6.632 0.766 1.00 0.00 N ATOM 50 CA GLU A 4 5.906 5.991 1.252 1.00 0.00 C ATOM 51 C GLU A 4 4.691 6.808 0.874 1.00 0.00 C ATOM 52 O GLU A 4 4.737 8.040 0.870 1.00 0.00 O ATOM 53 CB GLU A 4 5.976 5.838 2.771 1.00 0.00 C ATOM 54 CG GLU A 4 4.717 5.266 3.403 1.00 0.00 C ATOM 55 CD GLU A 4 4.737 5.419 4.908 1.00 0.00 C ATOM 56 OE1 GLU A 4 5.277 4.527 5.590 1.00 0.00 O ATOM 57 OE2 GLU A 4 4.234 6.440 5.410 1.00 0.00 O1- ATOM 0 H GLU A 4 7.221 7.602 1.061 1.00 0.00 H new ATOM 0 HA GLU A 4 5.824 5.005 0.796 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.819 5.193 3.021 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.179 6.813 3.213 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.841 5.772 2.996 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.625 4.211 3.144 1.00 0.00 H new ATOM 64 N ASN A 5 3.613 6.130 0.536 1.00 0.00 N ATOM 65 CA ASN A 5 2.353 6.802 0.303 1.00 0.00 C ATOM 66 C ASN A 5 1.209 5.958 0.811 1.00 0.00 C ATOM 67 O ASN A 5 1.317 4.736 0.932 1.00 0.00 O ATOM 68 CB ASN A 5 2.134 7.116 -1.175 1.00 0.00 C ATOM 69 CG ASN A 5 1.756 5.900 -1.996 1.00 0.00 C ATOM 70 OD1 ASN A 5 2.616 5.221 -2.559 1.00 0.00 O ATOM 71 ND2 ASN A 5 0.463 5.615 -2.062 1.00 0.00 N ATOM 0 H ASN A 5 3.585 5.117 0.417 1.00 0.00 H new ATOM 0 HA ASN A 5 2.388 7.746 0.846 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.349 7.867 -1.267 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.044 7.554 -1.585 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.146 4.805 -2.595 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.215 6.205 -1.580 1.00 0.00 H new ATOM 78 N LEU A 6 0.121 6.629 1.109 1.00 0.00 N ATOM 79 CA LEU A 6 -1.083 5.971 1.560 1.00 0.00 C ATOM 80 C LEU A 6 -1.920 5.612 0.344 1.00 0.00 C ATOM 81 O LEU A 6 -2.047 6.413 -0.570 1.00 0.00 O ATOM 82 CB LEU A 6 -1.858 6.894 2.503 1.00 0.00 C ATOM 83 CG LEU A 6 -2.614 6.203 3.646 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.426 7.218 4.433 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.512 5.119 3.114 1.00 0.00 C ATOM 0 H LEU A 6 0.045 7.644 1.046 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.836 5.062 2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.159 7.609 2.936 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.574 7.466 1.913 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.881 5.747 4.312 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.956 6.713 5.240 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.759 7.971 4.853 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.146 7.700 3.771 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.038 4.643 3.942 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.237 5.553 2.425 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.913 4.375 2.589 1.00 0.00 H new ATOM 97 N SER A 7 -2.426 4.398 0.317 1.00 0.00 N ATOM 98 CA SER A 7 -3.275 3.943 -0.757 1.00 0.00 C ATOM 99 C SER A 7 -4.746 4.040 -0.359 1.00 0.00 C ATOM 100 O SER A 7 -5.124 3.682 0.763 1.00 0.00 O ATOM 101 CB SER A 7 -2.895 2.511 -1.112 1.00 0.00 C ATOM 102 OG SER A 7 -2.678 1.748 0.063 1.00 0.00 O ATOM 0 H SER A 7 -2.259 3.699 1.041 1.00 0.00 H new ATOM 0 HA SER A 7 -3.133 4.578 -1.631 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.687 2.056 -1.707 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.994 2.509 -1.725 1.00 0.00 H new ATOM 0 HG SER A 7 -1.739 1.823 0.333 1.00 0.00 H new ATOM 108 N GLY A 8 -5.559 4.540 -1.271 1.00 0.00 N ATOM 109 CA GLY A 8 -6.975 4.670 -1.020 1.00 0.00 C ATOM 110 C GLY A 8 -7.529 5.932 -1.632 1.00 0.00 C ATOM 111 O GLY A 8 -7.358 6.176 -2.828 1.00 0.00 O ATOM 0 H GLY A 8 -5.259 4.862 -2.191 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.499 3.806 -1.428 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.157 4.675 0.055 1.00 0.00 H new ATOM 115 N THR A 9 -8.198 6.738 -0.823 1.00 0.00 N ATOM 116 CA THR A 9 -8.586 8.074 -1.242 1.00 0.00 C ATOM 117 C THR A 9 -7.319 8.912 -1.386 1.00 0.00 C ATOM 118 O THR A 9 -7.264 9.891 -2.132 1.00 0.00 O ATOM 119 CB THR A 9 -9.544 8.729 -0.219 1.00 0.00 C ATOM 120 OG1 THR A 9 -10.011 9.993 -0.708 1.00 0.00 O ATOM 121 CG2 THR A 9 -8.851 8.930 1.120 1.00 0.00 C ATOM 0 H THR A 9 -8.483 6.491 0.125 1.00 0.00 H new ATOM 0 HA THR A 9 -9.117 8.015 -2.192 1.00 0.00 H new ATOM 0 HB THR A 9 -10.393 8.060 -0.081 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.617 10.394 -0.051 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.544 9.392 1.823 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.527 7.965 1.511 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.984 9.577 0.987 1.00 0.00 H new ATOM 129 N PHE A 10 -6.301 8.488 -0.655 1.00 0.00 N ATOM 130 CA PHE A 10 -4.989 9.094 -0.699 1.00 0.00 C ATOM 131 C PHE A 10 -4.146 8.460 -1.792 1.00 0.00 C ATOM 132 O PHE A 10 -4.131 7.245 -1.921 1.00 0.00 O ATOM 133 CB PHE A 10 -4.283 8.897 0.638 1.00 0.00 C ATOM 134 CG PHE A 10 -4.682 9.874 1.697 1.00 0.00 C ATOM 135 CD1 PHE A 10 -3.912 10.994 1.930 1.00 0.00 C ATOM 136 CD2 PHE A 10 -5.822 9.676 2.453 1.00 0.00 C ATOM 137 CE1 PHE A 10 -4.268 11.908 2.900 1.00 0.00 C ATOM 138 CE2 PHE A 10 -6.187 10.582 3.427 1.00 0.00 C ATOM 139 CZ PHE A 10 -5.409 11.702 3.650 1.00 0.00 C ATOM 0 H PHE A 10 -6.368 7.703 -0.007 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.111 10.157 -0.906 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.486 7.888 0.997 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.207 8.969 0.481 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.019 11.158 1.346 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.433 8.803 2.279 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.657 12.781 3.072 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.078 10.416 4.014 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.693 12.415 4.410 1.00 0.00 H new ATOM 149 N LYS A 11 -3.491 9.300 -2.593 1.00 0.00 N ATOM 150 CA LYS A 11 -2.420 8.869 -3.496 1.00 0.00 C ATOM 151 C LYS A 11 -2.793 7.649 -4.357 1.00 0.00 C ATOM 152 O LYS A 11 -1.943 6.801 -4.645 1.00 0.00 O ATOM 153 CB LYS A 11 -1.148 8.567 -2.687 1.00 0.00 C ATOM 154 CG LYS A 11 -0.543 9.776 -1.970 1.00 0.00 C ATOM 155 CD LYS A 11 -1.308 10.160 -0.709 1.00 0.00 C ATOM 156 CE LYS A 11 -0.721 11.398 -0.052 1.00 0.00 C ATOM 157 NZ LYS A 11 -0.963 12.621 -0.856 1.00 0.00 N1+ ATOM 0 H LYS A 11 -3.687 10.300 -2.635 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.247 9.694 -4.188 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.378 7.801 -1.947 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.398 8.147 -3.358 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.492 9.557 -1.709 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.526 10.626 -2.652 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.354 10.341 -0.958 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.288 9.329 -0.004 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.157 11.524 0.939 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.352 11.261 0.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.669 13.458 -0.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.415 12.571 -1.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.976 12.693 -1.082 1.00 0.00 H new ATOM 171 N GLY A 12 -4.050 7.565 -4.766 1.00 0.00 N ATOM 172 CA GLY A 12 -4.474 6.495 -5.651 1.00 0.00 C ATOM 173 C GLY A 12 -5.002 5.281 -4.901 1.00 0.00 C ATOM 174 O GLY A 12 -4.582 5.015 -3.777 1.00 0.00 O ATOM 0 H GLY A 12 -4.787 8.219 -4.501 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.250 6.869 -6.319 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.634 6.193 -6.276 1.00 0.00 H new ATOM 178 N PRO A 13 -5.915 4.506 -5.513 1.00 0.00 N ATOM 179 CA PRO A 13 -6.568 3.361 -4.870 1.00 0.00 C ATOM 180 C PRO A 13 -5.730 2.083 -4.952 1.00 0.00 C ATOM 181 O PRO A 13 -4.572 2.113 -5.372 1.00 0.00 O ATOM 182 CB PRO A 13 -7.863 3.196 -5.683 1.00 0.00 C ATOM 183 CG PRO A 13 -7.823 4.240 -6.759 1.00 0.00 C ATOM 184 CD PRO A 13 -6.392 4.661 -6.885 1.00 0.00 C ATOM 0 HA PRO A 13 -6.725 3.530 -3.805 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.927 2.197 -6.114 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.739 3.326 -5.048 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.195 3.840 -7.702 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.456 5.089 -6.501 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.840 4.032 -7.584 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.297 5.688 -7.238 1.00 0.00 H new ATOM 192 N CYS A 14 -6.325 0.958 -4.552 1.00 0.00 N ATOM 193 CA CYS A 14 -5.632 -0.327 -4.580 1.00 0.00 C ATOM 194 C CYS A 14 -6.632 -1.497 -4.469 1.00 0.00 C ATOM 195 O CYS A 14 -6.834 -2.225 -5.437 1.00 0.00 O ATOM 196 CB CYS A 14 -4.584 -0.388 -3.455 1.00 0.00 C ATOM 197 SG CYS A 14 -3.101 -1.387 -3.829 1.00 0.00 S ATOM 0 H CYS A 14 -7.283 0.913 -4.206 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.118 -0.423 -5.537 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.268 0.628 -3.219 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.058 -0.791 -2.560 1.00 0.00 H new ATOM 202 N ILE A 15 -7.283 -1.652 -3.304 1.00 0.00 N ATOM 203 CA ILE A 15 -8.152 -2.822 -3.029 1.00 0.00 C ATOM 204 C ILE A 15 -9.085 -2.576 -1.831 1.00 0.00 C ATOM 205 O ILE A 15 -8.718 -1.893 -0.891 1.00 0.00 O ATOM 206 CB ILE A 15 -7.304 -4.065 -2.712 1.00 0.00 C ATOM 207 CG1 ILE A 15 -6.046 -3.637 -1.954 1.00 0.00 C ATOM 208 CG2 ILE A 15 -6.957 -4.838 -3.979 1.00 0.00 C ATOM 209 CD1 ILE A 15 -5.150 -4.795 -1.577 1.00 0.00 C ATOM 0 H ILE A 15 -7.228 -0.985 -2.534 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.749 -2.980 -3.928 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.883 -4.740 -2.082 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.482 -2.935 -2.568 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.339 -3.104 -1.049 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.357 -5.711 -3.720 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.874 -5.161 -4.471 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -6.391 -4.196 -4.653 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.277 -4.421 -1.042 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.699 -5.486 -0.937 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.828 -5.314 -2.479 1.00 0.00 H new ATOM 221 N PRO A 16 -10.295 -3.154 -1.815 1.00 0.00 N ATOM 222 CA PRO A 16 -11.283 -2.900 -0.760 1.00 0.00 C ATOM 223 C PRO A 16 -11.297 -3.935 0.384 1.00 0.00 C ATOM 224 O PRO A 16 -12.028 -3.775 1.357 1.00 0.00 O ATOM 225 CB PRO A 16 -12.586 -2.973 -1.546 1.00 0.00 C ATOM 226 CG PRO A 16 -12.336 -3.981 -2.629 1.00 0.00 C ATOM 227 CD PRO A 16 -10.838 -4.060 -2.842 1.00 0.00 C ATOM 0 HA PRO A 16 -11.082 -1.963 -0.241 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -13.415 -3.279 -0.907 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.848 -2.002 -1.965 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.735 -4.955 -2.345 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.839 -3.687 -3.550 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -10.468 -5.077 -2.716 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.558 -3.742 -3.846 1.00 0.00 H new ATOM 235 N ASP A 17 -10.463 -4.962 0.281 1.00 0.00 N ATOM 236 CA ASP A 17 -10.564 -6.152 1.150 1.00 0.00 C ATOM 237 C ASP A 17 -9.978 -5.971 2.564 1.00 0.00 C ATOM 238 O ASP A 17 -10.346 -6.695 3.484 1.00 0.00 O ATOM 239 CB ASP A 17 -9.843 -7.318 0.477 1.00 0.00 C ATOM 240 CG ASP A 17 -9.448 -7.014 -0.947 1.00 0.00 C ATOM 241 OD1 ASP A 17 -8.485 -6.235 -1.133 1.00 0.00 O ATOM 242 OD2 ASP A 17 -10.088 -7.536 -1.875 1.00 0.00 O1- ATOM 0 H ASP A 17 -9.701 -5.005 -0.396 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.630 -6.337 1.279 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.951 -7.569 1.051 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -10.489 -8.196 0.491 1.00 0.00 H new ATOM 247 N GLY A 18 -9.075 -5.017 2.733 1.00 0.00 N ATOM 248 CA GLY A 18 -8.456 -4.766 4.037 1.00 0.00 C ATOM 249 C GLY A 18 -7.243 -5.640 4.294 1.00 0.00 C ATOM 250 O GLY A 18 -6.894 -5.927 5.434 1.00 0.00 O ATOM 0 H GLY A 18 -8.751 -4.401 1.987 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.162 -3.718 4.098 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.193 -4.936 4.822 1.00 0.00 H new ATOM 254 N ASN A 19 -6.599 -6.040 3.216 1.00 0.00 N ATOM 255 CA ASN A 19 -5.399 -6.857 3.255 1.00 0.00 C ATOM 256 C ASN A 19 -4.235 -6.098 2.641 1.00 0.00 C ATOM 257 O ASN A 19 -3.587 -6.575 1.710 1.00 0.00 O ATOM 258 CB ASN A 19 -5.659 -8.148 2.482 1.00 0.00 C ATOM 259 CG ASN A 19 -6.513 -7.925 1.243 1.00 0.00 C ATOM 260 OD1 ASN A 19 -7.284 -8.795 0.850 1.00 0.00 O ATOM 261 ND2 ASN A 19 -6.361 -6.769 0.606 1.00 0.00 N ATOM 0 H ASN A 19 -6.899 -5.803 2.270 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.145 -7.096 4.288 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.707 -8.589 2.188 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.154 -8.866 3.136 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.896 -6.580 -0.242 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.710 -6.071 0.965 1.00 0.00 H new ATOM 268 N CYS A 20 -3.998 -4.900 3.141 1.00 0.00 N ATOM 269 CA CYS A 20 -3.043 -4.004 2.550 1.00 0.00 C ATOM 270 C CYS A 20 -1.631 -4.552 2.535 1.00 0.00 C ATOM 271 O CYS A 20 -1.014 -4.626 1.465 1.00 0.00 O ATOM 272 CB CYS A 20 -3.113 -2.639 3.229 1.00 0.00 C ATOM 273 SG CYS A 20 -2.956 -2.571 5.032 1.00 0.00 S ATOM 0 H CYS A 20 -4.466 -4.528 3.968 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.318 -3.891 1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.328 -2.014 2.803 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.065 -2.182 2.960 1.00 0.00 H new ATOM 278 N ASN A 21 -1.139 -4.932 3.701 1.00 0.00 N ATOM 279 CA ASN A 21 0.221 -5.450 3.836 1.00 0.00 C ATOM 280 C ASN A 21 0.521 -6.515 2.792 1.00 0.00 C ATOM 281 O ASN A 21 1.388 -6.325 1.937 1.00 0.00 O ATOM 282 CB ASN A 21 0.449 -6.028 5.231 1.00 0.00 C ATOM 283 CG ASN A 21 0.828 -4.984 6.264 1.00 0.00 C ATOM 284 OD1 ASN A 21 1.480 -5.290 7.262 1.00 0.00 O ATOM 285 ND2 ASN A 21 0.445 -3.743 6.029 1.00 0.00 N ATOM 0 H ASN A 21 -1.661 -4.893 4.576 1.00 0.00 H new ATOM 0 HA ASN A 21 0.898 -4.610 3.680 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.458 -6.538 5.557 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.237 -6.780 5.180 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.689 -3.001 6.685 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.095 -3.526 5.191 1.00 0.00 H new ATOM 292 N LYS A 22 -0.223 -7.612 2.835 1.00 0.00 N ATOM 293 CA LYS A 22 0.070 -8.756 1.984 1.00 0.00 C ATOM 294 C LYS A 22 0.013 -8.430 0.490 1.00 0.00 C ATOM 295 O LYS A 22 0.698 -9.076 -0.300 1.00 0.00 O ATOM 296 CB LYS A 22 -0.831 -9.958 2.306 1.00 0.00 C ATOM 297 CG LYS A 22 -2.182 -9.622 2.928 1.00 0.00 C ATOM 298 CD LYS A 22 -2.991 -10.897 3.147 1.00 0.00 C ATOM 299 CE LYS A 22 -4.168 -10.689 4.089 1.00 0.00 C ATOM 300 NZ LYS A 22 -3.736 -10.431 5.487 1.00 0.00 N1+ ATOM 0 H LYS A 22 -1.030 -7.733 3.447 1.00 0.00 H new ATOM 0 HA LYS A 22 1.101 -9.027 2.212 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.004 -10.516 1.386 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.294 -10.620 2.985 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.036 -9.107 3.878 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.731 -8.941 2.278 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.359 -11.259 2.187 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.339 -11.671 3.551 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.768 -9.850 3.736 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.808 -11.571 4.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.554 -10.515 6.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.012 -11.126 5.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.340 -9.472 5.556 1.00 0.00 H new ATOM 314 N HIS A 23 -0.761 -7.427 0.091 1.00 0.00 N ATOM 315 CA HIS A 23 -0.833 -7.075 -1.325 1.00 0.00 C ATOM 316 C HIS A 23 0.487 -6.459 -1.784 1.00 0.00 C ATOM 317 O HIS A 23 1.142 -6.983 -2.684 1.00 0.00 O ATOM 318 CB HIS A 23 -1.989 -6.117 -1.615 1.00 0.00 C ATOM 319 CG HIS A 23 -2.305 -5.997 -3.083 1.00 0.00 C ATOM 320 ND1 HIS A 23 -1.733 -5.052 -3.911 1.00 0.00 N ATOM 321 CD2 HIS A 23 -3.144 -6.718 -3.869 1.00 0.00 C ATOM 322 CE1 HIS A 23 -2.204 -5.198 -5.136 1.00 0.00 C ATOM 323 NE2 HIS A 23 -3.059 -6.199 -5.136 1.00 0.00 N ATOM 0 H HIS A 23 -1.335 -6.854 0.710 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.016 -7.993 -1.883 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.878 -6.459 -1.085 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.743 -5.131 -1.221 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.763 -7.546 -3.556 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.934 -4.598 -5.992 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.576 -6.535 -5.949 1.00 0.00 H new ATOM 332 N CYS A 24 0.893 -5.372 -1.140 1.00 0.00 N ATOM 333 CA CYS A 24 2.154 -4.714 -1.486 1.00 0.00 C ATOM 334 C CYS A 24 3.342 -5.626 -1.208 1.00 0.00 C ATOM 335 O CYS A 24 4.423 -5.372 -1.707 1.00 0.00 O ATOM 336 CB CYS A 24 2.345 -3.400 -0.718 1.00 0.00 C ATOM 337 SG CYS A 24 1.692 -1.894 -1.541 1.00 0.00 S ATOM 0 H CYS A 24 0.375 -4.928 -0.382 1.00 0.00 H new ATOM 0 HA CYS A 24 2.104 -4.492 -2.552 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.865 -3.497 0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.410 -3.259 -0.535 1.00 0.00 H new ATOM 342 N ARG A 25 3.162 -6.666 -0.393 1.00 0.00 N ATOM 343 CA ARG A 25 4.264 -7.587 -0.111 1.00 0.00 C ATOM 344 C ARG A 25 4.346 -8.709 -1.140 1.00 0.00 C ATOM 345 O ARG A 25 5.411 -8.986 -1.677 1.00 0.00 O ATOM 346 CB ARG A 25 4.160 -8.223 1.268 1.00 0.00 C ATOM 347 CG ARG A 25 4.118 -7.256 2.429 1.00 0.00 C ATOM 348 CD ARG A 25 4.776 -5.912 2.136 1.00 0.00 C ATOM 349 NE ARG A 25 4.753 -5.091 3.341 1.00 0.00 N ATOM 350 CZ ARG A 25 5.695 -5.144 4.285 1.00 0.00 C ATOM 351 NH1 ARG A 25 6.828 -5.798 4.062 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 5.515 -4.521 5.441 1.00 0.00 N ATOM 0 H ARG A 25 2.284 -6.889 0.075 1.00 0.00 H new ATOM 0 HA ARG A 25 5.163 -6.973 -0.156 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.261 -8.839 1.298 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.010 -8.892 1.405 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.079 -7.087 2.711 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.611 -7.712 3.287 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.803 -6.062 1.804 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.250 -5.405 1.327 1.00 0.00 H new ATOM 0 HE ARG A 25 3.976 -4.442 3.469 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.981 -6.262 3.167 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.546 -5.836 4.786 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.655 -4.000 5.611 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.236 -4.563 6.161 1.00 0.00 H new ATOM 366 N ASN A 26 3.230 -9.367 -1.395 1.00 0.00 N ATOM 367 CA ASN A 26 3.233 -10.542 -2.264 1.00 0.00 C ATOM 368 C ASN A 26 3.347 -10.146 -3.723 1.00 0.00 C ATOM 369 O ASN A 26 3.949 -10.859 -4.528 1.00 0.00 O ATOM 370 CB ASN A 26 1.975 -11.386 -2.057 1.00 0.00 C ATOM 371 CG ASN A 26 2.047 -12.235 -0.805 1.00 0.00 C ATOM 372 OD1 ASN A 26 2.511 -13.377 -0.834 1.00 0.00 O ATOM 373 ND2 ASN A 26 1.587 -11.684 0.298 1.00 0.00 N ATOM 0 H ASN A 26 2.315 -9.116 -1.020 1.00 0.00 H new ATOM 0 HA ASN A 26 4.104 -11.139 -1.994 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.107 -10.730 -1.998 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.828 -12.032 -2.923 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.606 -12.205 1.175 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.212 -10.736 0.276 1.00 0.00 H new ATOM 380 N ASN A 27 2.772 -9.009 -4.065 1.00 0.00 N ATOM 381 CA ASN A 27 2.737 -8.579 -5.451 1.00 0.00 C ATOM 382 C ASN A 27 3.996 -7.817 -5.830 1.00 0.00 C ATOM 383 O ASN A 27 4.664 -8.163 -6.802 1.00 0.00 O ATOM 384 CB ASN A 27 1.496 -7.725 -5.716 1.00 0.00 C ATOM 385 CG ASN A 27 0.215 -8.515 -5.543 1.00 0.00 C ATOM 386 OD1 ASN A 27 -0.279 -9.130 -6.485 1.00 0.00 O ATOM 387 ND2 ASN A 27 -0.326 -8.513 -4.334 1.00 0.00 N ATOM 0 H ASN A 27 2.325 -8.370 -3.408 1.00 0.00 H new ATOM 0 HA ASN A 27 2.689 -9.472 -6.074 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.491 -6.873 -5.036 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.541 -7.325 -6.729 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.184 -9.035 -4.159 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.116 -7.989 -3.578 1.00 0.00 H new ATOM 394 N GLU A 28 4.333 -6.792 -5.062 1.00 0.00 N ATOM 395 CA GLU A 28 5.489 -5.973 -5.395 1.00 0.00 C ATOM 396 C GLU A 28 6.605 -6.115 -4.355 1.00 0.00 C ATOM 397 O GLU A 28 7.774 -5.852 -4.638 1.00 0.00 O ATOM 398 CB GLU A 28 5.053 -4.515 -5.533 1.00 0.00 C ATOM 399 CG GLU A 28 6.091 -3.636 -6.207 1.00 0.00 C ATOM 400 CD GLU A 28 6.439 -4.120 -7.602 1.00 0.00 C ATOM 401 OE1 GLU A 28 7.313 -5.005 -7.731 1.00 0.00 O ATOM 402 OE2 GLU A 28 5.836 -3.621 -8.577 1.00 0.00 O1- ATOM 0 H GLU A 28 3.833 -6.511 -4.219 1.00 0.00 H new ATOM 0 HA GLU A 28 5.897 -6.320 -6.344 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.126 -4.473 -6.105 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.835 -4.114 -4.543 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.717 -2.614 -6.263 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.994 -3.612 -5.597 1.00 0.00 H new ATOM 409 N HIS A 29 6.227 -6.553 -3.157 1.00 0.00 N ATOM 410 CA HIS A 29 7.152 -6.782 -2.054 1.00 0.00 C ATOM 411 C HIS A 29 7.782 -5.482 -1.588 1.00 0.00 C ATOM 412 O HIS A 29 8.999 -5.313 -1.632 1.00 0.00 O ATOM 413 CB HIS A 29 8.233 -7.815 -2.391 1.00 0.00 C ATOM 414 CG HIS A 29 8.913 -8.317 -1.157 1.00 0.00 C ATOM 415 ND1 HIS A 29 8.221 -8.937 -0.142 1.00 0.00 N ATOM 416 CD2 HIS A 29 10.193 -8.212 -0.731 1.00 0.00 C ATOM 417 CE1 HIS A 29 9.036 -9.181 0.859 1.00 0.00 C ATOM 418 NE2 HIS A 29 10.241 -8.756 0.529 1.00 0.00 N ATOM 0 H HIS A 29 5.256 -6.761 -2.923 1.00 0.00 H new ATOM 0 HA HIS A 29 6.560 -7.196 -1.238 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.784 -8.652 -2.927 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.970 -7.368 -3.058 1.00 0.00 H new ATOM 0 HD1 HIS A 29 7.228 -9.171 -0.164 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.019 -7.782 -1.278 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.766 -9.650 1.794 1.00 0.00 H new ATOM 427 N LEU A 30 6.949 -4.564 -1.129 1.00 0.00 N ATOM 428 CA LEU A 30 7.444 -3.295 -0.636 1.00 0.00 C ATOM 429 C LEU A 30 7.834 -3.395 0.833 1.00 0.00 C ATOM 430 O LEU A 30 7.784 -4.474 1.424 1.00 0.00 O ATOM 431 CB LEU A 30 6.421 -2.181 -0.826 1.00 0.00 C ATOM 432 CG LEU A 30 5.826 -2.054 -2.232 1.00 0.00 C ATOM 433 CD1 LEU A 30 5.059 -0.753 -2.359 1.00 0.00 C ATOM 434 CD2 LEU A 30 6.903 -2.135 -3.297 1.00 0.00 C ATOM 0 H LEU A 30 5.936 -4.674 -1.088 1.00 0.00 H new ATOM 0 HA LEU A 30 8.330 -3.048 -1.221 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.606 -2.338 -0.120 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.891 -1.233 -0.564 1.00 0.00 H new ATOM 0 HG LEU A 30 5.141 -2.888 -2.384 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.641 -0.674 -3.362 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.252 -0.734 -1.627 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.732 0.085 -2.179 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.448 -2.042 -4.283 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.621 -1.328 -3.151 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.416 -3.094 -3.224 1.00 0.00 H new ATOM 446 N LEU A 31 8.184 -2.265 1.419 1.00 0.00 N ATOM 447 CA LEU A 31 8.797 -2.241 2.744 1.00 0.00 C ATOM 448 C LEU A 31 7.758 -2.200 3.854 1.00 0.00 C ATOM 449 O LEU A 31 7.836 -2.975 4.807 1.00 0.00 O ATOM 450 CB LEU A 31 9.730 -1.044 2.843 1.00 0.00 C ATOM 451 CG LEU A 31 10.621 -0.859 1.622 1.00 0.00 C ATOM 452 CD1 LEU A 31 11.638 0.243 1.860 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.313 -2.161 1.253 1.00 0.00 C ATOM 0 H LEU A 31 8.055 -1.344 0.999 1.00 0.00 H new ATOM 0 HA LEU A 31 9.363 -3.163 2.874 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.135 -0.142 2.988 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.358 -1.157 3.727 1.00 0.00 H new ATOM 0 HG LEU A 31 9.989 -0.564 0.784 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.264 0.358 0.975 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.119 1.180 2.061 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.263 -0.017 2.715 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.943 -2.003 0.378 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.929 -2.495 2.088 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.564 -2.920 1.028 1.00 0.00 H new ATOM 465 N SER A 32 6.794 -1.294 3.748 1.00 0.00 N ATOM 466 CA SER A 32 5.694 -1.279 4.715 1.00 0.00 C ATOM 467 C SER A 32 4.450 -1.910 4.113 1.00 0.00 C ATOM 468 O SER A 32 3.626 -2.506 4.801 1.00 0.00 O ATOM 469 CB SER A 32 5.380 0.148 5.120 1.00 0.00 C ATOM 470 OG SER A 32 6.260 0.612 6.128 1.00 0.00 O ATOM 0 H SER A 32 6.746 -0.577 3.025 1.00 0.00 H new ATOM 0 HA SER A 32 5.999 -1.851 5.591 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.451 0.798 4.248 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.352 0.207 5.479 1.00 0.00 H new ATOM 0 HG SER A 32 6.651 1.468 5.853 1.00 0.00 H new ATOM 476 N GLY A 33 4.360 -1.780 2.812 1.00 0.00 N ATOM 477 CA GLY A 33 3.453 -2.578 2.010 1.00 0.00 C ATOM 478 C GLY A 33 1.988 -2.472 2.385 1.00 0.00 C ATOM 479 O GLY A 33 1.240 -3.406 2.170 1.00 0.00 O ATOM 0 H GLY A 33 4.915 -1.115 2.273 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.565 -2.286 0.966 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.754 -3.623 2.083 1.00 0.00 H new ATOM 483 N ARG A 34 1.577 -1.347 2.913 1.00 0.00 N ATOM 484 CA ARG A 34 0.194 -1.143 3.301 1.00 0.00 C ATOM 485 C ARG A 34 -0.682 -0.678 2.097 1.00 0.00 C ATOM 486 O ARG A 34 -0.861 0.510 1.903 1.00 0.00 O ATOM 487 CB ARG A 34 0.217 -0.095 4.423 1.00 0.00 C ATOM 488 CG ARG A 34 -0.290 -0.577 5.767 1.00 0.00 C ATOM 489 CD ARG A 34 -0.553 0.584 6.728 1.00 0.00 C ATOM 490 NE ARG A 34 -1.510 0.202 7.766 1.00 0.00 N ATOM 491 CZ ARG A 34 -2.174 1.062 8.537 1.00 0.00 C ATOM 492 NH1 ARG A 34 -1.872 2.355 8.523 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 -3.125 0.620 9.350 1.00 0.00 N ATOM 0 H ARG A 34 2.184 -0.546 3.088 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.257 -2.074 3.643 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.240 0.261 4.545 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.383 0.760 4.112 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.209 -1.146 5.625 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.440 -1.255 6.208 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.383 0.897 7.190 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.936 1.440 6.173 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.681 -0.793 7.910 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.126 2.698 7.918 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.386 3.005 9.117 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.346 -0.375 9.383 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.635 1.276 9.942 1.00 0.00 H new ATOM 507 N CYS A 35 -1.158 -1.606 1.240 1.00 0.00 N ATOM 508 CA CYS A 35 -2.047 -1.233 0.100 1.00 0.00 C ATOM 509 C CYS A 35 -3.568 -1.458 0.307 1.00 0.00 C ATOM 510 O CYS A 35 -4.026 -2.592 0.451 1.00 0.00 O ATOM 511 CB CYS A 35 -1.576 -1.907 -1.199 1.00 0.00 C ATOM 512 SG CYS A 35 -2.908 -2.620 -2.226 1.00 0.00 S ATOM 0 H CYS A 35 -0.951 -2.603 1.306 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.945 -0.150 0.032 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.032 -1.174 -1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.871 -2.698 -0.945 1.00 0.00 H new ATOM 517 N ARG A 36 -4.356 -0.376 0.288 1.00 0.00 N ATOM 518 CA ARG A 36 -5.824 -0.474 0.241 1.00 0.00 C ATOM 519 C ARG A 36 -6.438 0.519 -0.744 1.00 0.00 C ATOM 520 O ARG A 36 -5.758 1.323 -1.364 1.00 0.00 O ATOM 521 CB ARG A 36 -6.489 -0.173 1.578 1.00 0.00 C ATOM 522 CG ARG A 36 -5.760 -0.649 2.800 1.00 0.00 C ATOM 523 CD ARG A 36 -6.235 -2.030 3.223 1.00 0.00 C ATOM 524 NE ARG A 36 -6.299 -2.954 2.102 1.00 0.00 N ATOM 525 CZ ARG A 36 -7.414 -3.195 1.432 1.00 0.00 C ATOM 526 NH1 ARG A 36 -8.512 -2.501 1.710 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -7.445 -4.124 0.497 1.00 0.00 N ATOM 0 H ARG A 36 -4.002 0.581 0.304 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.003 -1.507 -0.058 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.625 0.905 1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.483 -0.621 1.575 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.689 -0.676 2.600 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.914 0.057 3.616 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.561 -2.428 3.982 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.220 -1.949 3.682 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.447 -3.438 1.820 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.493 -1.786 2.437 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.374 -2.683 1.196 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.605 -4.663 0.286 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.309 -4.304 -0.015 1.00 0.00 H new ATOM 541 N ASP A 37 -7.753 0.413 -0.865 1.00 0.00 N ATOM 542 CA ASP A 37 -8.592 1.377 -1.577 1.00 0.00 C ATOM 543 C ASP A 37 -9.603 2.014 -0.620 1.00 0.00 C ATOM 544 O ASP A 37 -9.616 3.227 -0.428 1.00 0.00 O ATOM 545 CB ASP A 37 -9.337 0.685 -2.724 1.00 0.00 C ATOM 546 CG ASP A 37 -10.494 1.504 -3.256 1.00 0.00 C ATOM 547 OD1 ASP A 37 -10.253 2.552 -3.878 1.00 0.00 O ATOM 548 OD2 ASP A 37 -11.653 1.086 -3.063 1.00 0.00 O1- ATOM 0 H ASP A 37 -8.282 -0.361 -0.464 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.949 2.157 -1.985 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.638 0.484 -3.536 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.710 -0.279 -2.379 1.00 0.00 H new ATOM 553 N ASP A 38 -10.455 1.179 -0.025 1.00 0.00 N ATOM 554 CA ASP A 38 -11.467 1.651 0.927 1.00 0.00 C ATOM 555 C ASP A 38 -10.826 2.015 2.259 1.00 0.00 C ATOM 556 O ASP A 38 -11.030 3.105 2.794 1.00 0.00 O ATOM 557 CB ASP A 38 -12.534 0.580 1.160 1.00 0.00 C ATOM 558 CG ASP A 38 -13.580 1.031 2.164 1.00 0.00 C ATOM 559 OD1 ASP A 38 -13.546 0.554 3.315 1.00 0.00 O ATOM 560 OD2 ASP A 38 -14.429 1.875 1.807 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.466 0.172 -0.184 1.00 0.00 H new ATOM 0 HA ASP A 38 -11.935 2.537 0.498 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -13.019 0.339 0.214 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -12.059 -0.334 1.517 1.00 0.00 H new ATOM 565 N PHE A 39 -10.050 1.082 2.777 1.00 0.00 N ATOM 566 CA PHE A 39 -9.304 1.274 4.009 1.00 0.00 C ATOM 567 C PHE A 39 -8.040 2.057 3.703 1.00 0.00 C ATOM 568 O PHE A 39 -7.714 2.269 2.536 1.00 0.00 O ATOM 569 CB PHE A 39 -8.948 -0.068 4.638 1.00 0.00 C ATOM 570 CG PHE A 39 -10.135 -0.938 4.943 1.00 0.00 C ATOM 571 CD1 PHE A 39 -10.412 -2.060 4.174 1.00 0.00 C ATOM 572 CD2 PHE A 39 -10.977 -0.632 6.000 1.00 0.00 C ATOM 573 CE1 PHE A 39 -11.503 -2.857 4.458 1.00 0.00 C ATOM 574 CE2 PHE A 39 -12.069 -1.426 6.286 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.334 -2.540 5.514 1.00 0.00 C ATOM 0 H PHE A 39 -9.918 0.164 2.353 1.00 0.00 H new ATOM 0 HA PHE A 39 -9.920 1.827 4.718 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.280 -0.606 3.966 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -8.396 0.111 5.561 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -9.767 -2.312 3.345 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -10.776 0.238 6.607 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -11.706 -3.729 3.854 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -12.716 -1.176 7.114 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.189 -3.162 5.736 1.00 0.00 H new ATOM 585 N ARG A 40 -7.346 2.522 4.725 1.00 0.00 N ATOM 586 CA ARG A 40 -6.190 3.366 4.484 1.00 0.00 C ATOM 587 C ARG A 40 -4.926 2.711 5.024 1.00 0.00 C ATOM 588 O ARG A 40 -4.790 2.468 6.224 1.00 0.00 O ATOM 589 CB ARG A 40 -6.415 4.730 5.143 1.00 0.00 C ATOM 590 CG ARG A 40 -7.582 5.496 4.545 1.00 0.00 C ATOM 591 CD ARG A 40 -7.791 6.829 5.239 1.00 0.00 C ATOM 592 NE ARG A 40 -8.928 7.563 4.684 1.00 0.00 N ATOM 593 CZ ARG A 40 -9.265 8.801 5.043 1.00 0.00 C ATOM 594 NH1 ARG A 40 -8.569 9.446 5.971 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -10.307 9.392 4.475 1.00 0.00 N ATOM 0 H ARG A 40 -7.554 2.336 5.706 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.062 3.503 3.410 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.590 4.587 6.209 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.508 5.327 5.046 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.402 5.663 3.483 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -8.490 4.898 4.625 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.952 6.662 6.304 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.888 7.433 5.144 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.499 7.098 3.978 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.770 8.994 6.415 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.834 10.394 6.240 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.849 8.899 3.765 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.567 10.340 4.748 1.00 0.00 H new ATOM 609 N CYS A 41 -4.014 2.423 4.109 1.00 0.00 N ATOM 610 CA CYS A 41 -2.724 1.839 4.430 1.00 0.00 C ATOM 611 C CYS A 41 -1.557 2.550 3.665 1.00 0.00 C ATOM 612 O CYS A 41 -1.732 2.927 2.516 1.00 0.00 O ATOM 613 CB CYS A 41 -2.819 0.344 4.117 1.00 0.00 C ATOM 614 SG CYS A 41 -3.615 -0.678 5.417 1.00 0.00 S ATOM 0 H CYS A 41 -4.151 2.590 3.112 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.487 1.978 5.485 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.375 0.218 3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.814 -0.039 3.941 1.00 0.00 H new ATOM 619 N TRP A 42 -0.365 2.707 4.279 1.00 0.00 N ATOM 620 CA TRP A 42 0.821 3.291 3.592 1.00 0.00 C ATOM 621 C TRP A 42 1.859 2.218 3.146 1.00 0.00 C ATOM 622 O TRP A 42 2.464 1.560 3.996 1.00 0.00 O ATOM 623 CB TRP A 42 1.558 4.247 4.546 1.00 0.00 C ATOM 624 CG TRP A 42 0.758 5.406 5.065 1.00 0.00 C ATOM 625 CD1 TRP A 42 -0.160 5.388 6.075 1.00 0.00 C ATOM 626 CD2 TRP A 42 0.837 6.766 4.621 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.667 6.649 6.273 1.00 0.00 N ATOM 628 CE2 TRP A 42 -0.074 7.512 5.390 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.583 7.426 3.642 1.00 0.00 C ATOM 630 CZ2 TRP A 42 -0.258 8.879 5.207 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.399 8.778 3.459 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.487 9.495 4.237 1.00 0.00 C ATOM 0 H TRP A 42 -0.192 2.440 5.248 1.00 0.00 H new ATOM 0 HA TRP A 42 0.434 3.801 2.710 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.920 3.671 5.398 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.435 4.638 4.030 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.446 4.511 6.636 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.372 6.902 6.966 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.294 6.883 3.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.963 9.434 5.808 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.970 9.293 2.701 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.367 10.555 4.070 1.00 0.00 H new ATOM 643 N CYS A 43 2.104 2.033 1.835 1.00 0.00 N ATOM 644 CA CYS A 43 3.233 1.174 1.420 1.00 0.00 C ATOM 645 C CYS A 43 4.491 2.022 1.259 1.00 0.00 C ATOM 646 O CYS A 43 4.516 2.981 0.487 1.00 0.00 O ATOM 647 CB CYS A 43 3.018 0.381 0.103 1.00 0.00 C ATOM 648 SG CYS A 43 1.426 -0.499 -0.066 1.00 0.00 S ATOM 0 H CYS A 43 1.564 2.445 1.074 1.00 0.00 H new ATOM 0 HA CYS A 43 3.325 0.434 2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.115 1.074 -0.733 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.823 -0.348 0.008 1.00 0.00 H new ATOM 653 N THR A 44 5.519 1.673 2.012 1.00 0.00 N ATOM 654 CA THR A 44 6.827 2.295 1.877 1.00 0.00 C ATOM 655 C THR A 44 7.671 1.506 0.882 1.00 0.00 C ATOM 656 O THR A 44 7.648 0.274 0.910 1.00 0.00 O ATOM 657 CB THR A 44 7.557 2.314 3.233 1.00 0.00 C ATOM 658 OG1 THR A 44 6.659 2.710 4.272 1.00 0.00 O ATOM 659 CG2 THR A 44 8.752 3.248 3.203 1.00 0.00 C ATOM 0 H THR A 44 5.473 0.953 2.733 1.00 0.00 H new ATOM 0 HA THR A 44 6.686 3.317 1.526 1.00 0.00 H new ATOM 0 HB THR A 44 7.918 1.305 3.432 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.734 3.676 4.419 1.00 0.00 H new ATOM 0 HG21 THR A 44 9.246 3.239 4.175 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.453 2.917 2.437 1.00 0.00 H new ATOM 0 HG23 THR A 44 8.417 4.260 2.976 1.00 0.00 H new ATOM 667 N ASN A 45 8.379 2.210 -0.002 1.00 0.00 N ATOM 668 CA ASN A 45 9.301 1.584 -0.952 1.00 0.00 C ATOM 669 C ASN A 45 10.320 2.612 -1.455 1.00 0.00 C ATOM 670 O ASN A 45 10.166 3.805 -1.227 1.00 0.00 O ATOM 671 CB ASN A 45 8.526 0.967 -2.121 1.00 0.00 C ATOM 672 CG ASN A 45 9.419 0.175 -3.054 1.00 0.00 C ATOM 673 OD1 ASN A 45 9.860 0.676 -4.085 1.00 0.00 O ATOM 674 ND2 ASN A 45 9.714 -1.061 -2.685 1.00 0.00 N ATOM 0 H ASN A 45 8.330 3.226 -0.080 1.00 0.00 H new ATOM 0 HA ASN A 45 9.841 0.785 -0.444 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.744 0.315 -1.731 1.00 0.00 H new ATOM 0 HB3 ASN A 45 8.030 1.759 -2.683 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.328 -1.633 -3.264 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.328 -1.441 -1.821 1.00 0.00 H new ATOM 681 N ARG A 46 11.369 2.145 -2.110 1.00 0.00 N ATOM 682 CA ARG A 46 12.446 3.018 -2.558 1.00 0.00 C ATOM 683 C ARG A 46 12.164 3.544 -3.958 1.00 0.00 C ATOM 684 O ARG A 46 12.001 2.766 -4.897 1.00 0.00 O ATOM 685 CB ARG A 46 13.765 2.249 -2.542 1.00 0.00 C ATOM 686 CG ARG A 46 14.086 1.651 -1.184 1.00 0.00 C ATOM 687 CD ARG A 46 14.528 0.205 -1.302 1.00 0.00 C ATOM 688 NE ARG A 46 14.759 -0.404 0.006 1.00 0.00 N ATOM 689 CZ ARG A 46 14.736 -1.718 0.229 1.00 0.00 C ATOM 690 NH1 ARG A 46 14.526 -2.560 -0.776 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 14.927 -2.184 1.457 1.00 0.00 N ATOM 0 H ARG A 46 11.500 1.161 -2.345 1.00 0.00 H new ATOM 0 HA ARG A 46 12.514 3.870 -1.881 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.723 1.451 -3.284 1.00 0.00 H new ATOM 0 HB3 ARG A 46 14.573 2.918 -2.839 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.872 2.235 -0.705 1.00 0.00 H new ATOM 0 HG3 ARG A 46 13.207 1.712 -0.542 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.768 -0.364 -1.838 1.00 0.00 H new ATOM 0 HD3 ARG A 46 15.442 0.152 -1.893 1.00 0.00 H new ATOM 0 HE ARG A 46 14.949 0.213 0.796 1.00 0.00 H new ATOM 0 HH11 ARG A 46 14.382 -2.202 -1.720 1.00 0.00 H new ATOM 0 HH12 ARG A 46 14.509 -3.565 -0.604 1.00 0.00 H new ATOM 0 HH21 ARG A 46 15.091 -1.537 2.228 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.910 -3.189 1.629 1.00 0.00 H new ATOM 705 N CYS A 47 12.097 4.860 -4.092 1.00 0.00 N ATOM 706 CA CYS A 47 11.854 5.482 -5.382 1.00 0.00 C ATOM 707 C CYS A 47 13.089 6.258 -5.828 1.00 0.00 C ATOM 708 O CYS A 47 13.519 7.179 -5.097 1.00 0.00 O ATOM 709 CB CYS A 47 10.613 6.389 -5.337 1.00 0.00 C ATOM 710 SG CYS A 47 10.780 7.910 -4.334 1.00 0.00 S ATOM 711 OXT CYS A 47 13.643 5.933 -6.897 1.00 0.00 O ATOM 0 H CYS A 47 12.208 5.518 -3.321 1.00 0.00 H new ATOM 0 HA CYS A 47 11.655 4.698 -6.113 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.357 6.675 -6.357 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.776 5.809 -4.948 1.00 0.00 H new TER 716 CYS A 47