USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 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 5 ASN : amide:sc= -0.298 X(o=-0.3,f=-0.0048) USER MOD Set 1.2: A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 135:sc= 0.108 (180deg=-0.145) USER MOD Single : A 1 LYS NZ :NH3+ 163:sc= 1.3 (180deg=1.11) USER MOD Single : A 2 THR OG1 : rot 86:sc= -5.03! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.133) USER MOD Single : A 19 ASN :FLIP amide:sc= -1.88 F(o=-6!,f=-1.9) USER MOD Single : A 21 ASN :FLIP amide:sc= -1.39 F(o=-5.4!,f=-1.4) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.055 X(o=-0.055,f=-0.12) USER MOD Single : A 26 ASN : amide:sc= 1.15 K(o=1.1,f=-0.091) USER MOD Single : A 27 ASN : amide:sc= 0.747 K(o=0.75,f=-0.74) USER MOD Single : A 29 HIS : no HD1:sc= -0.0462 X(o=-0.046,f=-0.046) USER MOD Single : A 32 SER OG : rot 100:sc= 0.244 USER MOD Single : A 44 THR OG1 : rot 177:sc= -2.91! USER MOD Single : A 45 ASN :FLIP amide:sc= -4.03! C(o=-6.9!,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.104 5.915 6.298 1.00 0.00 N ATOM 2 CA LYS A 1 12.314 5.006 5.440 1.00 0.00 C ATOM 3 C LYS A 1 12.418 5.434 3.982 1.00 0.00 C ATOM 4 O LYS A 1 13.085 6.420 3.666 1.00 0.00 O ATOM 5 CB LYS A 1 10.847 4.996 5.884 1.00 0.00 C ATOM 6 CG LYS A 1 10.172 6.355 5.798 1.00 0.00 C ATOM 7 CD LYS A 1 8.731 6.294 6.280 1.00 0.00 C ATOM 8 CE LYS A 1 8.064 7.661 6.229 1.00 0.00 C ATOM 9 NZ LYS A 1 6.692 7.634 6.798 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 12.547 6.171 7.138 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.980 5.439 6.595 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.342 6.776 5.765 1.00 0.00 H new ATOM 0 HA LYS A 1 12.716 3.998 5.539 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.295 4.287 5.267 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.790 4.637 6.911 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.727 7.076 6.398 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.197 6.710 4.768 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.170 5.592 5.663 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.704 5.913 7.301 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.670 8.381 6.779 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.021 8.005 5.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.385 8.605 7.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.039 7.207 6.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.690 7.071 7.672 1.00 0.00 H new ATOM 25 N THR A 2 11.754 4.700 3.101 1.00 0.00 N ATOM 26 CA THR A 2 11.718 5.047 1.692 1.00 0.00 C ATOM 27 C THR A 2 10.392 5.715 1.357 1.00 0.00 C ATOM 28 O THR A 2 9.545 5.896 2.234 1.00 0.00 O ATOM 29 CB THR A 2 11.957 3.837 0.766 1.00 0.00 C ATOM 30 OG1 THR A 2 10.945 2.854 0.951 1.00 0.00 O ATOM 31 CG2 THR A 2 13.313 3.213 1.023 1.00 0.00 C ATOM 0 H THR A 2 11.232 3.857 3.341 1.00 0.00 H new ATOM 0 HA THR A 2 12.539 5.741 1.514 1.00 0.00 H new ATOM 0 HB THR A 2 11.924 4.200 -0.261 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.173 3.070 0.388 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.454 2.362 0.356 1.00 0.00 H new ATOM 0 HG22 THR A 2 14.094 3.951 0.840 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.368 2.876 2.058 1.00 0.00 H new ATOM 39 N CYS A 3 10.243 6.119 0.112 1.00 0.00 N ATOM 40 CA CYS A 3 9.085 6.888 -0.327 1.00 0.00 C ATOM 41 C CYS A 3 7.795 6.126 -0.044 1.00 0.00 C ATOM 42 O CYS A 3 7.530 5.078 -0.623 1.00 0.00 O ATOM 43 CB CYS A 3 9.212 7.177 -1.818 1.00 0.00 C ATOM 44 SG CYS A 3 10.920 7.566 -2.319 1.00 0.00 S ATOM 0 H CYS A 3 10.918 5.926 -0.628 1.00 0.00 H new ATOM 0 HA CYS A 3 9.049 7.828 0.224 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.861 6.313 -2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.563 8.013 -2.078 1.00 0.00 H new ATOM 49 N GLU A 4 6.993 6.657 0.852 1.00 0.00 N ATOM 50 CA GLU A 4 5.805 5.964 1.304 1.00 0.00 C ATOM 51 C GLU A 4 4.574 6.818 1.090 1.00 0.00 C ATOM 52 O GLU A 4 4.628 8.042 1.223 1.00 0.00 O ATOM 53 CB GLU A 4 5.948 5.621 2.784 1.00 0.00 C ATOM 54 CG GLU A 4 4.671 5.095 3.424 1.00 0.00 C ATOM 55 CD GLU A 4 4.708 5.219 4.929 1.00 0.00 C ATOM 56 OE1 GLU A 4 4.665 4.183 5.616 1.00 0.00 O ATOM 57 OE2 GLU A 4 4.795 6.358 5.428 1.00 0.00 O1- ATOM 0 H GLU A 4 7.142 7.569 1.284 1.00 0.00 H new ATOM 0 HA GLU A 4 5.692 5.047 0.725 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.734 4.875 2.899 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.272 6.511 3.323 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.815 5.646 3.034 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.530 4.050 3.148 1.00 0.00 H new ATOM 64 N ASN A 5 3.470 6.181 0.754 1.00 0.00 N ATOM 65 CA ASN A 5 2.209 6.884 0.679 1.00 0.00 C ATOM 66 C ASN A 5 1.090 6.014 1.193 1.00 0.00 C ATOM 67 O ASN A 5 1.152 4.784 1.144 1.00 0.00 O ATOM 68 CB ASN A 5 1.888 7.348 -0.743 1.00 0.00 C ATOM 69 CG ASN A 5 1.462 6.226 -1.672 1.00 0.00 C ATOM 70 OD1 ASN A 5 2.288 5.607 -2.343 1.00 0.00 O ATOM 71 ND2 ASN A 5 0.161 5.966 -1.723 1.00 0.00 N ATOM 0 H ASN A 5 3.422 5.187 0.531 1.00 0.00 H new ATOM 0 HA ASN A 5 2.302 7.771 1.305 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.094 8.094 -0.701 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.766 7.840 -1.162 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.188 5.229 -2.335 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.489 6.503 -1.150 1.00 0.00 H new ATOM 78 N LEU A 6 0.080 6.678 1.701 1.00 0.00 N ATOM 79 CA LEU A 6 -1.124 6.015 2.138 1.00 0.00 C ATOM 80 C LEU A 6 -1.988 5.830 0.907 1.00 0.00 C ATOM 81 O LEU A 6 -2.179 6.773 0.158 1.00 0.00 O ATOM 82 CB LEU A 6 -1.840 6.860 3.197 1.00 0.00 C ATOM 83 CG LEU A 6 -2.534 6.077 4.319 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.332 7.015 5.208 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.429 5.021 3.738 1.00 0.00 C ATOM 0 H LEU A 6 0.070 7.691 1.823 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.904 5.051 2.598 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.113 7.536 3.647 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.585 7.479 2.698 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.770 5.593 4.927 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.817 6.442 5.998 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.663 7.752 5.652 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.089 7.525 4.612 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.916 4.472 4.544 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.186 5.491 3.110 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.836 4.332 3.137 1.00 0.00 H new ATOM 97 N SER A 7 -2.439 4.617 0.665 1.00 0.00 N ATOM 98 CA SER A 7 -3.164 4.310 -0.547 1.00 0.00 C ATOM 99 C SER A 7 -4.676 4.332 -0.327 1.00 0.00 C ATOM 100 O SER A 7 -5.163 4.081 0.781 1.00 0.00 O ATOM 101 CB SER A 7 -2.718 2.945 -1.046 1.00 0.00 C ATOM 102 OG SER A 7 -1.302 2.882 -1.132 1.00 0.00 O ATOM 0 H SER A 7 -2.315 3.825 1.296 1.00 0.00 H new ATOM 0 HA SER A 7 -2.943 5.074 -1.292 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.082 2.169 -0.372 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.156 2.749 -2.025 1.00 0.00 H new ATOM 0 HG SER A 7 -1.033 1.996 -1.453 1.00 0.00 H new ATOM 108 N GLY A 8 -5.403 4.647 -1.392 1.00 0.00 N ATOM 109 CA GLY A 8 -6.849 4.636 -1.354 1.00 0.00 C ATOM 110 C GLY A 8 -7.417 6.013 -1.571 1.00 0.00 C ATOM 111 O GLY A 8 -7.244 6.601 -2.639 1.00 0.00 O ATOM 0 H GLY A 8 -5.007 4.913 -2.293 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.229 3.960 -2.120 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.186 4.250 -0.392 1.00 0.00 H new ATOM 115 N THR A 9 -8.100 6.533 -0.566 1.00 0.00 N ATOM 116 CA THR A 9 -8.565 7.908 -0.605 1.00 0.00 C ATOM 117 C THR A 9 -7.360 8.844 -0.536 1.00 0.00 C ATOM 118 O THR A 9 -7.384 9.963 -1.052 1.00 0.00 O ATOM 119 CB THR A 9 -9.546 8.211 0.554 1.00 0.00 C ATOM 120 OG1 THR A 9 -10.033 9.559 0.464 1.00 0.00 O ATOM 121 CG2 THR A 9 -8.880 8.000 1.906 1.00 0.00 C ATOM 0 H THR A 9 -8.344 6.026 0.284 1.00 0.00 H new ATOM 0 HA THR A 9 -9.106 8.065 -1.538 1.00 0.00 H new ATOM 0 HB THR A 9 -10.384 7.519 0.466 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.653 9.733 1.203 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.593 8.220 2.701 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.550 6.965 1.991 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.020 8.664 1.996 1.00 0.00 H new ATOM 129 N PHE A 10 -6.305 8.353 0.097 1.00 0.00 N ATOM 130 CA PHE A 10 -5.051 9.071 0.207 1.00 0.00 C ATOM 131 C PHE A 10 -4.140 8.752 -0.966 1.00 0.00 C ATOM 132 O PHE A 10 -4.085 7.609 -1.404 1.00 0.00 O ATOM 133 CB PHE A 10 -4.336 8.684 1.501 1.00 0.00 C ATOM 134 CG PHE A 10 -4.829 9.384 2.732 1.00 0.00 C ATOM 135 CD1 PHE A 10 -4.169 10.502 3.206 1.00 0.00 C ATOM 136 CD2 PHE A 10 -5.935 8.919 3.418 1.00 0.00 C ATOM 137 CE1 PHE A 10 -4.604 11.149 4.346 1.00 0.00 C ATOM 138 CE2 PHE A 10 -6.377 9.560 4.558 1.00 0.00 C ATOM 139 CZ PHE A 10 -5.712 10.678 5.024 1.00 0.00 C ATOM 0 H PHE A 10 -6.298 7.439 0.550 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.276 10.138 0.208 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.439 7.609 1.647 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.272 8.890 1.386 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.303 10.874 2.679 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.459 8.045 3.059 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.079 12.021 4.707 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.243 9.188 5.086 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.057 11.182 5.915 1.00 0.00 H new ATOM 149 N LYS A 11 -3.466 9.781 -1.481 1.00 0.00 N ATOM 150 CA LYS A 11 -2.317 9.627 -2.392 1.00 0.00 C ATOM 151 C LYS A 11 -2.558 8.630 -3.541 1.00 0.00 C ATOM 152 O LYS A 11 -1.614 7.999 -4.020 1.00 0.00 O ATOM 153 CB LYS A 11 -1.070 9.183 -1.607 1.00 0.00 C ATOM 154 CG LYS A 11 -0.486 10.221 -0.648 1.00 0.00 C ATOM 155 CD LYS A 11 -1.342 10.435 0.590 1.00 0.00 C ATOM 156 CE LYS A 11 -0.663 11.374 1.575 1.00 0.00 C ATOM 157 NZ LYS A 11 -0.404 12.715 0.988 1.00 0.00 N1+ ATOM 0 H LYS A 11 -3.699 10.754 -1.280 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.169 10.608 -2.843 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.322 8.289 -1.036 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.296 8.898 -2.320 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.511 9.905 -0.343 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.373 11.169 -1.173 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.309 10.846 0.300 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.535 9.476 1.072 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.289 11.482 2.461 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.279 10.935 1.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.067 13.360 1.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.319 12.635 0.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.283 13.090 0.577 1.00 0.00 H new ATOM 171 N GLY A 12 -3.797 8.496 -3.989 1.00 0.00 N ATOM 172 CA GLY A 12 -4.095 7.559 -5.060 1.00 0.00 C ATOM 173 C GLY A 12 -4.594 6.221 -4.544 1.00 0.00 C ATOM 174 O GLY A 12 -4.133 5.733 -3.512 1.00 0.00 O ATOM 0 H GLY A 12 -4.600 9.015 -3.634 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.847 7.993 -5.719 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.199 7.401 -5.660 1.00 0.00 H new ATOM 178 N PRO A 13 -5.530 5.594 -5.265 1.00 0.00 N ATOM 179 CA PRO A 13 -6.195 4.357 -4.828 1.00 0.00 C ATOM 180 C PRO A 13 -5.308 3.112 -4.919 1.00 0.00 C ATOM 181 O PRO A 13 -4.175 3.166 -5.402 1.00 0.00 O ATOM 182 CB PRO A 13 -7.353 4.242 -5.813 1.00 0.00 C ATOM 183 CG PRO A 13 -6.836 4.879 -7.053 1.00 0.00 C ATOM 184 CD PRO A 13 -6.018 6.043 -6.583 1.00 0.00 C ATOM 0 HA PRO A 13 -6.480 4.407 -3.777 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.629 3.202 -5.984 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.243 4.752 -5.444 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.232 4.181 -7.632 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.652 5.205 -7.698 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.196 6.261 -7.265 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.616 6.951 -6.504 1.00 0.00 H new ATOM 192 N CYS A 14 -5.842 1.985 -4.452 1.00 0.00 N ATOM 193 CA CYS A 14 -5.138 0.709 -4.525 1.00 0.00 C ATOM 194 C CYS A 14 -6.119 -0.470 -4.592 1.00 0.00 C ATOM 195 O CYS A 14 -6.583 -0.820 -5.674 1.00 0.00 O ATOM 196 CB CYS A 14 -4.159 0.551 -3.353 1.00 0.00 C ATOM 197 SG CYS A 14 -3.372 -1.094 -3.241 1.00 0.00 S ATOM 0 H CYS A 14 -6.763 1.931 -4.018 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.558 0.705 -5.448 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.379 1.308 -3.443 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.691 0.750 -2.422 1.00 0.00 H new ATOM 202 N ILE A 15 -6.467 -1.065 -3.445 1.00 0.00 N ATOM 203 CA ILE A 15 -7.315 -2.267 -3.433 1.00 0.00 C ATOM 204 C ILE A 15 -8.292 -2.273 -2.248 1.00 0.00 C ATOM 205 O ILE A 15 -7.900 -2.059 -1.100 1.00 0.00 O ATOM 206 CB ILE A 15 -6.467 -3.553 -3.375 1.00 0.00 C ATOM 207 CG1 ILE A 15 -5.568 -3.532 -2.130 1.00 0.00 C ATOM 208 CG2 ILE A 15 -5.654 -3.732 -4.654 1.00 0.00 C ATOM 209 CD1 ILE A 15 -4.373 -4.449 -2.216 1.00 0.00 C ATOM 0 H ILE A 15 -6.179 -0.740 -2.522 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.884 -2.243 -4.362 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.134 -4.411 -3.299 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.219 -2.513 -1.965 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.164 -3.810 -1.260 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.065 -4.647 -4.586 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.329 -3.797 -5.508 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.987 -2.880 -4.783 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.791 -4.375 -1.298 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.712 -5.477 -2.349 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.752 -4.159 -3.064 1.00 0.00 H new ATOM 221 N PRO A 16 -9.574 -2.557 -2.498 1.00 0.00 N ATOM 222 CA PRO A 16 -10.617 -2.455 -1.487 1.00 0.00 C ATOM 223 C PRO A 16 -10.859 -3.764 -0.733 1.00 0.00 C ATOM 224 O PRO A 16 -11.889 -3.928 -0.081 1.00 0.00 O ATOM 225 CB PRO A 16 -11.838 -2.087 -2.329 1.00 0.00 C ATOM 226 CG PRO A 16 -11.601 -2.713 -3.674 1.00 0.00 C ATOM 227 CD PRO A 16 -10.123 -3.022 -3.780 1.00 0.00 C ATOM 0 HA PRO A 16 -10.366 -1.741 -0.703 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.755 -2.464 -1.877 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.946 -1.006 -2.413 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.191 -3.623 -3.782 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.909 -2.036 -4.471 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.947 -4.087 -3.928 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.665 -2.504 -4.623 1.00 0.00 H new ATOM 235 N ASP A 17 -9.899 -4.680 -0.802 1.00 0.00 N ATOM 236 CA ASP A 17 -10.087 -6.018 -0.243 1.00 0.00 C ATOM 237 C ASP A 17 -9.722 -6.088 1.241 1.00 0.00 C ATOM 238 O ASP A 17 -10.191 -6.968 1.962 1.00 0.00 O ATOM 239 CB ASP A 17 -9.249 -7.036 -1.018 1.00 0.00 C ATOM 240 CG ASP A 17 -9.509 -7.004 -2.510 1.00 0.00 C ATOM 241 OD1 ASP A 17 -8.814 -6.249 -3.221 1.00 0.00 O ATOM 242 OD2 ASP A 17 -10.406 -7.734 -2.982 1.00 0.00 O1- ATOM 0 H ASP A 17 -8.989 -4.525 -1.235 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.147 -6.254 -0.337 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.192 -6.843 -0.835 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.461 -8.036 -0.639 1.00 0.00 H new ATOM 247 N GLY A 18 -8.904 -5.146 1.701 1.00 0.00 N ATOM 248 CA GLY A 18 -8.515 -5.120 3.106 1.00 0.00 C ATOM 249 C GLY A 18 -7.381 -6.065 3.427 1.00 0.00 C ATOM 250 O GLY A 18 -7.295 -6.615 4.517 1.00 0.00 O ATOM 0 H GLY A 18 -8.503 -4.401 1.131 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.222 -4.106 3.376 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.378 -5.377 3.720 1.00 0.00 H new ATOM 254 N ASN A 19 -6.485 -6.196 2.479 1.00 0.00 N ATOM 255 CA ASN A 19 -5.321 -7.042 2.600 1.00 0.00 C ATOM 256 C ASN A 19 -4.075 -6.233 2.308 1.00 0.00 C ATOM 257 O ASN A 19 -3.165 -6.715 1.643 1.00 0.00 O ATOM 258 CB ASN A 19 -5.440 -8.181 1.591 1.00 0.00 C ATOM 259 CG ASN A 19 -5.954 -7.713 0.235 1.00 0.00 C ATOM 260 OD1 ASN A 19 -5.679 -6.455 -0.121 1.00 0.00 O flip ATOM 261 ND2 ASN A 19 -6.590 -8.477 -0.487 1.00 0.00 N flip ATOM 0 H ASN A 19 -6.545 -5.709 1.585 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.255 -7.445 3.611 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.465 -8.651 1.463 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.112 -8.943 1.987 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.779 -9.431 -0.179 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.929 -8.158 -1.395 1.00 0.00 H new ATOM 268 N CYS A 20 -4.058 -4.991 2.788 1.00 0.00 N ATOM 269 CA CYS A 20 -3.029 -4.052 2.435 1.00 0.00 C ATOM 270 C CYS A 20 -1.644 -4.637 2.604 1.00 0.00 C ATOM 271 O CYS A 20 -0.985 -4.917 1.602 1.00 0.00 O ATOM 272 CB CYS A 20 -3.172 -2.715 3.193 1.00 0.00 C ATOM 273 SG CYS A 20 -3.141 -2.759 5.004 1.00 0.00 S ATOM 0 H CYS A 20 -4.760 -4.621 3.429 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.162 -3.835 1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.371 -2.055 2.861 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.111 -2.255 2.886 1.00 0.00 H new ATOM 278 N ASN A 21 -1.233 -4.856 3.850 1.00 0.00 N ATOM 279 CA ASN A 21 0.122 -5.317 4.148 1.00 0.00 C ATOM 280 C ASN A 21 0.523 -6.494 3.284 1.00 0.00 C ATOM 281 O ASN A 21 1.459 -6.398 2.491 1.00 0.00 O ATOM 282 CB ASN A 21 0.273 -5.687 5.622 1.00 0.00 C ATOM 283 CG ASN A 21 0.568 -4.504 6.508 1.00 0.00 C ATOM 284 OD1 ASN A 21 1.204 -3.490 5.956 1.00 0.00 O flip ATOM 285 ND2 ASN A 21 0.215 -4.497 7.687 1.00 0.00 N flip ATOM 0 H ASN A 21 -1.820 -4.721 4.673 1.00 0.00 H new ATOM 0 HA ASN A 21 0.788 -4.484 3.922 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.643 -6.168 5.964 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.075 -6.418 5.725 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.275 -5.302 8.077 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.413 -3.686 8.274 1.00 0.00 H new ATOM 292 N LYS A 22 -0.206 -7.584 3.407 1.00 0.00 N ATOM 293 CA LYS A 22 0.153 -8.804 2.713 1.00 0.00 C ATOM 294 C LYS A 22 0.159 -8.642 1.196 1.00 0.00 C ATOM 295 O LYS A 22 0.979 -9.260 0.522 1.00 0.00 O ATOM 296 CB LYS A 22 -0.763 -9.959 3.126 1.00 0.00 C ATOM 297 CG LYS A 22 -2.241 -9.600 3.247 1.00 0.00 C ATOM 298 CD LYS A 22 -3.057 -10.841 3.567 1.00 0.00 C ATOM 299 CE LYS A 22 -4.512 -10.516 3.839 1.00 0.00 C ATOM 300 NZ LYS A 22 -5.315 -11.738 4.100 1.00 0.00 N1+ ATOM 0 H LYS A 22 -1.048 -7.651 3.979 1.00 0.00 H new ATOM 0 HA LYS A 22 1.175 -9.039 3.011 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.659 -10.763 2.398 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.420 -10.350 4.084 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.379 -8.853 4.029 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.592 -9.155 2.316 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.993 -11.541 2.734 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.630 -11.340 4.436 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.580 -9.847 4.697 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.930 -9.983 2.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.304 -11.471 4.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.272 -12.365 3.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.932 -12.234 4.930 1.00 0.00 H new ATOM 314 N HIS A 23 -0.715 -7.805 0.653 1.00 0.00 N ATOM 315 CA HIS A 23 -0.794 -7.675 -0.796 1.00 0.00 C ATOM 316 C HIS A 23 0.498 -7.090 -1.351 1.00 0.00 C ATOM 317 O HIS A 23 1.171 -7.742 -2.149 1.00 0.00 O ATOM 318 CB HIS A 23 -1.987 -6.831 -1.234 1.00 0.00 C ATOM 319 CG HIS A 23 -2.420 -7.124 -2.641 1.00 0.00 C ATOM 320 ND1 HIS A 23 -2.076 -6.343 -3.723 1.00 0.00 N ATOM 321 CD2 HIS A 23 -3.178 -8.131 -3.135 1.00 0.00 C ATOM 322 CE1 HIS A 23 -2.605 -6.858 -4.818 1.00 0.00 C ATOM 323 NE2 HIS A 23 -3.278 -7.942 -4.490 1.00 0.00 N ATOM 0 H HIS A 23 -1.364 -7.219 1.178 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.936 -8.677 -1.201 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.822 -7.011 -0.557 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.730 -5.775 -1.150 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.622 -8.935 -2.567 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.503 -6.457 -5.816 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.789 -8.542 -5.137 1.00 0.00 H new ATOM 332 N CYS A 24 0.858 -5.877 -0.906 1.00 0.00 N ATOM 333 CA CYS A 24 2.117 -5.242 -1.322 1.00 0.00 C ATOM 334 C CYS A 24 3.260 -6.226 -1.222 1.00 0.00 C ATOM 335 O CYS A 24 4.017 -6.405 -2.160 1.00 0.00 O ATOM 336 CB CYS A 24 2.480 -4.059 -0.421 1.00 0.00 C ATOM 337 SG CYS A 24 2.043 -2.393 -1.019 1.00 0.00 S ATOM 0 H CYS A 24 0.298 -5.319 -0.261 1.00 0.00 H new ATOM 0 HA CYS A 24 1.967 -4.903 -2.347 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.997 -4.209 0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.556 -4.084 -0.247 1.00 0.00 H new ATOM 342 N ARG A 25 3.344 -6.882 -0.081 1.00 0.00 N ATOM 343 CA ARG A 25 4.520 -7.645 0.287 1.00 0.00 C ATOM 344 C ARG A 25 4.623 -8.962 -0.464 1.00 0.00 C ATOM 345 O ARG A 25 5.722 -9.471 -0.678 1.00 0.00 O ATOM 346 CB ARG A 25 4.497 -7.892 1.787 1.00 0.00 C ATOM 347 CG ARG A 25 4.337 -6.617 2.587 1.00 0.00 C ATOM 348 CD ARG A 25 5.514 -5.691 2.374 1.00 0.00 C ATOM 349 NE ARG A 25 6.635 -6.036 3.247 1.00 0.00 N ATOM 350 CZ ARG A 25 6.734 -5.663 4.526 1.00 0.00 C ATOM 351 NH1 ARG A 25 5.760 -4.965 5.104 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 7.799 -6.006 5.232 1.00 0.00 N ATOM 0 H ARG A 25 2.600 -6.901 0.616 1.00 0.00 H new ATOM 0 HA ARG A 25 5.399 -7.063 0.011 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.679 -8.571 2.027 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.421 -8.388 2.083 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.416 -6.113 2.294 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.246 -6.857 3.646 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.834 -5.741 1.333 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.207 -4.662 2.564 1.00 0.00 H new ATOM 0 HE ARG A 25 7.390 -6.598 2.854 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.929 -4.710 4.570 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.844 -4.685 6.081 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.543 -6.554 4.800 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.877 -5.722 6.209 1.00 0.00 H new ATOM 366 N ASN A 26 3.495 -9.502 -0.878 1.00 0.00 N ATOM 367 CA ASN A 26 3.497 -10.797 -1.549 1.00 0.00 C ATOM 368 C ASN A 26 3.685 -10.645 -3.046 1.00 0.00 C ATOM 369 O ASN A 26 4.531 -11.311 -3.646 1.00 0.00 O ATOM 370 CB ASN A 26 2.214 -11.578 -1.262 1.00 0.00 C ATOM 371 CG ASN A 26 2.296 -12.362 0.032 1.00 0.00 C ATOM 372 OD1 ASN A 26 2.742 -13.509 0.054 1.00 0.00 O ATOM 373 ND2 ASN A 26 1.860 -11.753 1.114 1.00 0.00 N ATOM 0 H ASN A 26 2.575 -9.076 -0.767 1.00 0.00 H new ATOM 0 HA ASN A 26 4.341 -11.359 -1.149 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.373 -10.886 -1.212 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.015 -12.262 -2.087 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.884 -12.233 2.014 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.498 -10.801 1.053 1.00 0.00 H new ATOM 380 N ASN A 27 2.919 -9.750 -3.647 1.00 0.00 N ATOM 381 CA ASN A 27 2.915 -9.626 -5.099 1.00 0.00 C ATOM 382 C ASN A 27 4.049 -8.726 -5.579 1.00 0.00 C ATOM 383 O ASN A 27 4.684 -9.010 -6.593 1.00 0.00 O ATOM 384 CB ASN A 27 1.557 -9.100 -5.600 1.00 0.00 C ATOM 385 CG ASN A 27 1.494 -7.586 -5.718 1.00 0.00 C ATOM 386 OD1 ASN A 27 1.688 -7.026 -6.799 1.00 0.00 O ATOM 387 ND2 ASN A 27 1.255 -6.910 -4.607 1.00 0.00 N ATOM 0 H ASN A 27 2.297 -9.104 -3.160 1.00 0.00 H new ATOM 0 HA ASN A 27 3.074 -10.620 -5.517 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.344 -9.541 -6.574 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.774 -9.435 -4.920 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.227 -5.891 -4.626 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.099 -7.408 -3.731 1.00 0.00 H new ATOM 394 N GLU A 28 4.305 -7.643 -4.853 1.00 0.00 N ATOM 395 CA GLU A 28 5.291 -6.669 -5.292 1.00 0.00 C ATOM 396 C GLU A 28 6.488 -6.610 -4.337 1.00 0.00 C ATOM 397 O GLU A 28 7.570 -6.155 -4.708 1.00 0.00 O ATOM 398 CB GLU A 28 4.617 -5.302 -5.419 1.00 0.00 C ATOM 399 CG GLU A 28 5.311 -4.368 -6.392 1.00 0.00 C ATOM 400 CD GLU A 28 4.536 -3.089 -6.622 1.00 0.00 C ATOM 401 OE1 GLU A 28 3.377 -3.165 -7.085 1.00 0.00 O ATOM 402 OE2 GLU A 28 5.086 -1.996 -6.366 1.00 0.00 O1- ATOM 0 H GLU A 28 3.848 -7.421 -3.968 1.00 0.00 H new ATOM 0 HA GLU A 28 5.681 -6.972 -6.264 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.585 -5.444 -5.739 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.584 -4.830 -4.437 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.303 -4.124 -6.012 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.452 -4.880 -7.344 1.00 0.00 H new ATOM 409 N HIS A 29 6.274 -7.082 -3.106 1.00 0.00 N ATOM 410 CA HIS A 29 7.313 -7.158 -2.088 1.00 0.00 C ATOM 411 C HIS A 29 7.853 -5.766 -1.761 1.00 0.00 C ATOM 412 O HIS A 29 9.036 -5.484 -1.944 1.00 0.00 O ATOM 413 CB HIS A 29 8.437 -8.099 -2.536 1.00 0.00 C ATOM 414 CG HIS A 29 9.439 -8.418 -1.469 1.00 0.00 C ATOM 415 ND1 HIS A 29 9.150 -9.192 -0.365 1.00 0.00 N ATOM 416 CD2 HIS A 29 10.736 -8.056 -1.341 1.00 0.00 C ATOM 417 CE1 HIS A 29 10.227 -9.291 0.392 1.00 0.00 C ATOM 418 NE2 HIS A 29 11.202 -8.612 -0.178 1.00 0.00 N ATOM 0 H HIS A 29 5.366 -7.424 -2.790 1.00 0.00 H new ATOM 0 HA HIS A 29 6.876 -7.567 -1.177 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.995 -9.030 -2.892 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.956 -7.648 -3.382 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.300 -7.442 -2.028 1.00 0.00 H new ATOM 0 HE1 HIS A 29 10.297 -9.836 1.322 1.00 0.00 H new ATOM 0 HE2 HIS A 29 12.150 -8.516 0.187 1.00 0.00 H new ATOM 427 N LEU A 30 6.977 -4.890 -1.280 1.00 0.00 N ATOM 428 CA LEU A 30 7.395 -3.538 -0.933 1.00 0.00 C ATOM 429 C LEU A 30 7.811 -3.455 0.528 1.00 0.00 C ATOM 430 O LEU A 30 7.982 -4.477 1.184 1.00 0.00 O ATOM 431 CB LEU A 30 6.306 -2.504 -1.222 1.00 0.00 C ATOM 432 CG LEU A 30 5.676 -2.569 -2.611 1.00 0.00 C ATOM 433 CD1 LEU A 30 4.871 -1.309 -2.871 1.00 0.00 C ATOM 434 CD2 LEU A 30 6.738 -2.757 -3.680 1.00 0.00 C ATOM 0 H LEU A 30 5.989 -5.088 -1.124 1.00 0.00 H new ATOM 0 HA LEU A 30 8.253 -3.305 -1.564 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.516 -2.620 -0.480 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.730 -1.510 -1.083 1.00 0.00 H new ATOM 0 HG LEU A 30 5.008 -3.429 -2.651 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.424 -1.361 -3.864 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.084 -1.219 -2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.527 -0.440 -2.814 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.264 -2.800 -4.660 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.436 -1.920 -3.651 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.278 -3.686 -3.497 1.00 0.00 H new ATOM 446 N LEU A 31 7.993 -2.245 1.028 1.00 0.00 N ATOM 447 CA LEU A 31 8.572 -2.049 2.338 1.00 0.00 C ATOM 448 C LEU A 31 7.583 -2.023 3.483 1.00 0.00 C ATOM 449 O LEU A 31 7.710 -2.786 4.437 1.00 0.00 O ATOM 450 CB LEU A 31 9.349 -0.760 2.312 1.00 0.00 C ATOM 451 CG LEU A 31 10.598 -0.923 1.524 1.00 0.00 C ATOM 452 CD1 LEU A 31 10.334 -0.850 0.052 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.650 0.074 1.934 1.00 0.00 C ATOM 0 H LEU A 31 7.746 -1.383 0.542 1.00 0.00 H new ATOM 0 HA LEU A 31 9.204 -2.915 2.534 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.738 0.031 1.877 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.591 -0.453 3.330 1.00 0.00 H new ATOM 0 HG LEU A 31 10.984 -1.918 1.743 1.00 0.00 H new ATOM 0 HD11 LEU A 31 11.270 -0.973 -0.492 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.642 -1.642 -0.233 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.898 0.119 -0.192 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.548 -0.078 1.335 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.275 1.085 1.776 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.890 -0.063 2.988 1.00 0.00 H new ATOM 465 N SER A 32 6.598 -1.157 3.394 1.00 0.00 N ATOM 466 CA SER A 32 5.617 -1.076 4.490 1.00 0.00 C ATOM 467 C SER A 32 4.436 -1.962 4.215 1.00 0.00 C ATOM 468 O SER A 32 3.720 -2.381 5.120 1.00 0.00 O ATOM 469 CB SER A 32 5.156 0.356 4.760 1.00 0.00 C ATOM 470 OG SER A 32 4.469 0.454 5.997 1.00 0.00 O ATOM 0 H SER A 32 6.444 -0.517 2.615 1.00 0.00 H new ATOM 0 HA SER A 32 6.123 -1.426 5.390 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.019 1.022 4.767 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.504 0.688 3.952 1.00 0.00 H new ATOM 0 HG SER A 32 5.076 0.806 6.681 1.00 0.00 H new ATOM 476 N GLY A 33 4.245 -2.256 2.965 1.00 0.00 N ATOM 477 CA GLY A 33 3.310 -3.261 2.593 1.00 0.00 C ATOM 478 C GLY A 33 1.859 -2.835 2.638 1.00 0.00 C ATOM 479 O GLY A 33 1.021 -3.545 2.139 1.00 0.00 O ATOM 0 H GLY A 33 4.729 -1.809 2.186 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.543 -3.596 1.582 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.441 -4.119 3.252 1.00 0.00 H new ATOM 483 N ARG A 34 1.550 -1.665 3.159 1.00 0.00 N ATOM 484 CA ARG A 34 0.159 -1.316 3.422 1.00 0.00 C ATOM 485 C ARG A 34 -0.571 -0.801 2.159 1.00 0.00 C ATOM 486 O ARG A 34 -0.792 0.388 2.026 1.00 0.00 O ATOM 487 CB ARG A 34 0.150 -0.254 4.523 1.00 0.00 C ATOM 488 CG ARG A 34 -0.364 -0.689 5.884 1.00 0.00 C ATOM 489 CD ARG A 34 -0.269 0.470 6.870 1.00 0.00 C ATOM 490 NE ARG A 34 1.115 0.909 7.045 1.00 0.00 N ATOM 491 CZ ARG A 34 1.496 1.883 7.868 1.00 0.00 C ATOM 492 NH1 ARG A 34 0.604 2.501 8.633 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 2.776 2.231 7.922 1.00 0.00 N ATOM 0 H ARG A 34 2.229 -0.945 3.408 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.381 -2.209 3.736 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.167 0.118 4.646 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.457 0.585 4.182 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.398 -1.024 5.802 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.217 -1.536 6.248 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.874 1.303 6.514 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.680 0.166 7.832 1.00 0.00 H new ATOM 0 HE ARG A 34 1.836 0.437 6.500 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.378 2.230 8.592 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.901 3.247 9.262 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.460 1.753 7.335 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.076 2.977 8.550 1.00 0.00 H new ATOM 507 N CYS A 35 -0.902 -1.674 1.203 1.00 0.00 N ATOM 508 CA CYS A 35 -1.706 -1.237 0.046 1.00 0.00 C ATOM 509 C CYS A 35 -3.203 -1.560 0.160 1.00 0.00 C ATOM 510 O CYS A 35 -3.595 -2.720 0.144 1.00 0.00 O ATOM 511 CB CYS A 35 -1.146 -1.785 -1.267 1.00 0.00 C ATOM 512 SG CYS A 35 -1.453 -0.706 -2.710 1.00 0.00 S ATOM 0 H CYS A 35 -0.638 -2.659 1.199 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.626 -0.150 0.046 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.072 -1.933 -1.159 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.585 -2.764 -1.458 1.00 0.00 H new ATOM 517 N ARG A 36 -4.036 -0.528 0.256 1.00 0.00 N ATOM 518 CA ARG A 36 -5.494 -0.689 0.228 1.00 0.00 C ATOM 519 C ARG A 36 -6.150 0.518 -0.442 1.00 0.00 C ATOM 520 O ARG A 36 -5.471 1.461 -0.824 1.00 0.00 O ATOM 521 CB ARG A 36 -6.051 -0.849 1.636 1.00 0.00 C ATOM 522 CG ARG A 36 -6.323 -2.283 2.066 1.00 0.00 C ATOM 523 CD ARG A 36 -6.806 -2.307 3.505 1.00 0.00 C ATOM 524 NE ARG A 36 -6.321 -3.439 4.289 1.00 0.00 N ATOM 525 CZ ARG A 36 -6.312 -3.466 5.630 1.00 0.00 C ATOM 526 NH1 ARG A 36 -6.660 -2.390 6.328 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -5.952 -4.568 6.274 1.00 0.00 N ATOM 0 H ARG A 36 -3.727 0.439 0.355 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.719 -1.589 -0.345 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.349 -0.402 2.340 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.979 -0.282 1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.072 -2.732 1.414 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.416 -2.880 1.967 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.496 -1.384 3.994 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.896 -2.319 3.509 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.969 -4.255 3.789 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.937 -1.536 5.844 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.651 -2.418 7.348 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.680 -5.400 5.749 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.947 -4.584 7.294 1.00 0.00 H new ATOM 541 N ASP A 37 -7.468 0.466 -0.595 1.00 0.00 N ATOM 542 CA ASP A 37 -8.221 1.530 -1.257 1.00 0.00 C ATOM 543 C ASP A 37 -9.412 1.973 -0.419 1.00 0.00 C ATOM 544 O ASP A 37 -9.463 3.104 0.057 1.00 0.00 O ATOM 545 CB ASP A 37 -8.713 1.065 -2.628 1.00 0.00 C ATOM 546 CG ASP A 37 -9.728 2.014 -3.229 1.00 0.00 C ATOM 547 OD1 ASP A 37 -9.322 3.047 -3.789 1.00 0.00 O ATOM 548 OD2 ASP A 37 -10.937 1.727 -3.139 1.00 0.00 O1- ATOM 0 H ASP A 37 -8.044 -0.309 -0.267 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.547 2.378 -1.379 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.863 0.971 -3.304 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.157 0.074 -2.535 1.00 0.00 H new ATOM 553 N ASP A 38 -10.382 1.076 -0.276 1.00 0.00 N ATOM 554 CA ASP A 38 -11.565 1.335 0.541 1.00 0.00 C ATOM 555 C ASP A 38 -11.154 1.576 1.985 1.00 0.00 C ATOM 556 O ASP A 38 -11.719 2.413 2.687 1.00 0.00 O ATOM 557 CB ASP A 38 -12.524 0.150 0.441 1.00 0.00 C ATOM 558 CG ASP A 38 -13.755 0.309 1.305 1.00 0.00 C ATOM 559 OD1 ASP A 38 -14.626 1.137 0.969 1.00 0.00 O ATOM 560 OD2 ASP A 38 -13.873 -0.425 2.304 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.373 0.157 -0.718 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.073 2.228 0.176 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -12.830 0.024 -0.598 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -11.999 -0.760 0.731 1.00 0.00 H new ATOM 565 N PHE A 39 -10.149 0.832 2.402 1.00 0.00 N ATOM 566 CA PHE A 39 -9.510 1.034 3.684 1.00 0.00 C ATOM 567 C PHE A 39 -8.190 1.736 3.425 1.00 0.00 C ATOM 568 O PHE A 39 -7.719 1.747 2.288 1.00 0.00 O ATOM 569 CB PHE A 39 -9.260 -0.298 4.377 1.00 0.00 C ATOM 570 CG PHE A 39 -10.364 -1.304 4.195 1.00 0.00 C ATOM 571 CD1 PHE A 39 -11.440 -1.327 5.067 1.00 0.00 C ATOM 572 CD2 PHE A 39 -10.330 -2.226 3.152 1.00 0.00 C ATOM 573 CE1 PHE A 39 -12.459 -2.246 4.908 1.00 0.00 C ATOM 574 CE2 PHE A 39 -11.349 -3.143 2.992 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.412 -3.153 3.869 1.00 0.00 C ATOM 0 H PHE A 39 -9.752 0.067 1.857 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.150 1.630 4.334 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.330 -0.723 3.999 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -9.118 -0.119 5.443 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -11.483 -0.618 5.881 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -9.499 -2.223 2.462 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -13.291 -2.255 5.596 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -11.313 -3.853 2.179 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.209 -3.871 3.743 1.00 0.00 H new ATOM 585 N ARG A 40 -7.571 2.295 4.445 1.00 0.00 N ATOM 586 CA ARG A 40 -6.402 3.118 4.209 1.00 0.00 C ATOM 587 C ARG A 40 -5.161 2.506 4.857 1.00 0.00 C ATOM 588 O ARG A 40 -5.099 2.291 6.067 1.00 0.00 O ATOM 589 CB ARG A 40 -6.667 4.536 4.736 1.00 0.00 C ATOM 590 CG ARG A 40 -7.083 4.579 6.198 1.00 0.00 C ATOM 591 CD ARG A 40 -7.271 6.003 6.691 1.00 0.00 C ATOM 592 NE ARG A 40 -8.419 6.667 6.073 1.00 0.00 N ATOM 593 CZ ARG A 40 -8.812 7.903 6.384 1.00 0.00 C ATOM 594 NH1 ARG A 40 -8.139 8.611 7.285 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -9.873 8.433 5.793 1.00 0.00 N ATOM 0 H ARG A 40 -7.848 2.199 5.422 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.209 3.170 3.137 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.766 5.136 4.606 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.448 4.998 4.132 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -8.012 4.024 6.328 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.327 4.081 6.805 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.401 5.994 7.773 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.368 6.578 6.483 1.00 0.00 H new ATOM 0 HE ARG A 40 -8.948 6.157 5.366 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.320 8.209 7.741 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.442 9.556 7.521 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.391 7.895 5.098 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.171 9.378 6.033 1.00 0.00 H new ATOM 609 N CYS A 41 -4.182 2.211 4.014 1.00 0.00 N ATOM 610 CA CYS A 41 -2.907 1.657 4.444 1.00 0.00 C ATOM 611 C CYS A 41 -1.695 2.394 3.783 1.00 0.00 C ATOM 612 O CYS A 41 -1.773 2.766 2.613 1.00 0.00 O ATOM 613 CB CYS A 41 -2.941 0.156 4.143 1.00 0.00 C ATOM 614 SG CYS A 41 -3.747 -0.864 5.434 1.00 0.00 S ATOM 0 H CYS A 41 -4.251 2.350 3.006 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.762 1.807 5.514 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.462 0.000 3.198 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.919 -0.197 4.006 1.00 0.00 H new ATOM 619 N TRP A 42 -0.593 2.617 4.534 1.00 0.00 N ATOM 620 CA TRP A 42 0.665 3.203 3.988 1.00 0.00 C ATOM 621 C TRP A 42 1.646 2.135 3.446 1.00 0.00 C ATOM 622 O TRP A 42 2.276 1.411 4.221 1.00 0.00 O ATOM 623 CB TRP A 42 1.421 3.974 5.083 1.00 0.00 C ATOM 624 CG TRP A 42 0.713 5.163 5.651 1.00 0.00 C ATOM 625 CD1 TRP A 42 -0.192 5.168 6.672 1.00 0.00 C ATOM 626 CD2 TRP A 42 0.880 6.529 5.255 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.613 6.451 6.920 1.00 0.00 N ATOM 628 CE2 TRP A 42 0.028 7.303 6.060 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.658 7.171 4.291 1.00 0.00 C ATOM 630 CZ2 TRP A 42 -0.067 8.686 5.926 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.564 8.539 4.158 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.707 9.287 4.968 1.00 0.00 C ATOM 0 H TRP A 42 -0.544 2.400 5.529 1.00 0.00 H new ATOM 0 HA TRP A 42 0.350 3.854 3.173 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.644 3.285 5.897 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.376 4.305 4.674 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.528 4.292 7.206 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.293 6.725 7.629 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.324 6.604 3.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.727 9.264 6.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 2.164 9.042 3.414 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.653 10.358 4.837 1.00 0.00 H new ATOM 643 N CYS A 43 1.810 2.022 2.139 1.00 0.00 N ATOM 644 CA CYS A 43 2.833 1.114 1.616 1.00 0.00 C ATOM 645 C CYS A 43 4.076 1.918 1.251 1.00 0.00 C ATOM 646 O CYS A 43 3.996 2.916 0.528 1.00 0.00 O ATOM 647 CB CYS A 43 2.323 0.295 0.412 1.00 0.00 C ATOM 648 SG CYS A 43 3.327 -1.169 -0.003 1.00 0.00 S ATOM 0 H CYS A 43 1.271 2.526 1.435 1.00 0.00 H new ATOM 0 HA CYS A 43 3.084 0.391 2.393 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.303 -0.029 0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.280 0.947 -0.460 1.00 0.00 H new ATOM 653 N THR A 44 5.220 1.508 1.789 1.00 0.00 N ATOM 654 CA THR A 44 6.462 2.208 1.552 1.00 0.00 C ATOM 655 C THR A 44 7.200 1.531 0.419 1.00 0.00 C ATOM 656 O THR A 44 7.283 0.299 0.394 1.00 0.00 O ATOM 657 CB THR A 44 7.351 2.203 2.813 1.00 0.00 C ATOM 658 OG1 THR A 44 6.632 2.721 3.933 1.00 0.00 O ATOM 659 CG2 THR A 44 8.608 3.024 2.609 1.00 0.00 C ATOM 0 H THR A 44 5.305 0.691 2.393 1.00 0.00 H new ATOM 0 HA THR A 44 6.235 3.243 1.295 1.00 0.00 H new ATOM 0 HB THR A 44 7.636 1.168 3.004 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.192 2.666 4.735 1.00 0.00 H new ATOM 0 HG21 THR A 44 9.211 2.998 3.517 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.183 2.610 1.780 1.00 0.00 H new ATOM 0 HG23 THR A 44 8.336 4.055 2.383 1.00 0.00 H new ATOM 667 N ASN A 45 7.696 2.327 -0.518 1.00 0.00 N ATOM 668 CA ASN A 45 8.456 1.818 -1.641 1.00 0.00 C ATOM 669 C ASN A 45 9.562 2.813 -1.993 1.00 0.00 C ATOM 670 O ASN A 45 9.785 3.774 -1.263 1.00 0.00 O ATOM 671 CB ASN A 45 7.536 1.587 -2.842 1.00 0.00 C ATOM 672 CG ASN A 45 8.107 0.584 -3.817 1.00 0.00 C ATOM 673 OD1 ASN A 45 8.750 -0.442 -3.288 1.00 0.00 O flip ATOM 674 ND2 ASN A 45 7.947 0.712 -5.028 1.00 0.00 N flip ATOM 0 H ASN A 45 7.581 3.340 -0.517 1.00 0.00 H new ATOM 0 HA ASN A 45 8.907 0.863 -1.372 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.565 1.237 -2.491 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.367 2.534 -3.355 1.00 0.00 H new ATOM 0 HD21 ASN A 45 7.444 1.521 -5.393 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.317 0.010 -5.668 1.00 0.00 H new ATOM 681 N ARG A 46 10.269 2.584 -3.083 1.00 0.00 N ATOM 682 CA ARG A 46 11.375 3.453 -3.452 1.00 0.00 C ATOM 683 C ARG A 46 10.997 4.290 -4.660 1.00 0.00 C ATOM 684 O ARG A 46 10.417 3.781 -5.617 1.00 0.00 O ATOM 685 CB ARG A 46 12.613 2.620 -3.761 1.00 0.00 C ATOM 686 CG ARG A 46 12.939 1.597 -2.690 1.00 0.00 C ATOM 687 CD ARG A 46 13.547 0.351 -3.300 1.00 0.00 C ATOM 688 NE ARG A 46 13.811 -0.679 -2.299 1.00 0.00 N ATOM 689 CZ ARG A 46 13.432 -1.951 -2.425 1.00 0.00 C ATOM 690 NH1 ARG A 46 12.744 -2.341 -3.492 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 13.740 -2.833 -1.481 1.00 0.00 N ATOM 0 H ARG A 46 10.101 1.810 -3.726 1.00 0.00 H new ATOM 0 HA ARG A 46 11.596 4.117 -2.617 1.00 0.00 H new ATOM 0 HB2 ARG A 46 12.467 2.105 -4.711 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.467 3.286 -3.887 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.632 2.029 -1.968 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.033 1.335 -2.144 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.873 -0.046 -4.059 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.477 0.612 -3.805 1.00 0.00 H new ATOM 0 HE ARG A 46 14.315 -0.410 -1.454 1.00 0.00 H new ATOM 0 HH11 ARG A 46 12.504 -1.667 -4.219 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.456 -3.315 -3.585 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.267 -2.537 -0.659 1.00 0.00 H new ATOM 0 HH22 ARG A 46 13.450 -3.806 -1.578 1.00 0.00 H new ATOM 705 N CYS A 47 11.310 5.571 -4.612 1.00 0.00 N ATOM 706 CA CYS A 47 10.988 6.464 -5.707 1.00 0.00 C ATOM 707 C CYS A 47 12.265 7.035 -6.311 1.00 0.00 C ATOM 708 O CYS A 47 12.536 6.757 -7.499 1.00 0.00 O ATOM 709 CB CYS A 47 10.040 7.578 -5.241 1.00 0.00 C ATOM 710 SG CYS A 47 10.721 8.711 -3.980 1.00 0.00 S ATOM 711 OXT CYS A 47 13.021 7.714 -5.587 1.00 0.00 O ATOM 0 H CYS A 47 11.786 6.015 -3.827 1.00 0.00 H new ATOM 0 HA CYS A 47 10.470 5.898 -6.482 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.742 8.165 -6.110 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.136 7.119 -4.842 1.00 0.00 H new