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 32 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= -2.69! USER MOD Set 2.1: A 5 ASN : amide:sc= -0.256 X(o=-0.26,f=0.23) USER MOD Set 2.2: A 7 SER OG : rot -170:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -115:sc= 0.111 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -169:sc= 1.27 (180deg=1) USER MOD Single : A 2 THR OG1 : rot -110:sc= -4.06! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -143:sc= 0.695 (180deg=-0.189) USER MOD Single : A 19 ASN :FLIP amide:sc= -1.03 F(o=-7.5!,f=-1) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.589 F(o=-2.5!,f=-0.59) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.626 X(o=-0.63,f=-0.21) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.0553 F(o=-1.3,f=-0.055) USER MOD Single : A 27 ASN : amide:sc= 0.872 K(o=0.87,f=-0.72) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -2.4! C(o=-2.4!,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.216 6.496 7.110 1.00 0.00 N ATOM 2 CA LYS A 1 11.489 5.641 6.146 1.00 0.00 C ATOM 3 C LYS A 1 11.985 5.860 4.737 1.00 0.00 C ATOM 4 O LYS A 1 12.822 6.720 4.467 1.00 0.00 O ATOM 5 CB LYS A 1 9.984 5.934 6.158 1.00 0.00 C ATOM 6 CG LYS A 1 9.238 5.452 7.387 1.00 0.00 C ATOM 7 CD LYS A 1 7.748 5.733 7.246 1.00 0.00 C ATOM 8 CE LYS A 1 6.941 5.047 8.333 1.00 0.00 C ATOM 9 NZ LYS A 1 5.486 5.297 8.180 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 12.766 5.898 7.759 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.860 7.130 6.595 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.534 7.062 7.655 1.00 0.00 H new ATOM 0 HA LYS A 1 11.671 4.612 6.454 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.840 7.010 6.065 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.535 5.475 5.277 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.402 4.383 7.524 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.626 5.951 8.275 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.575 6.808 7.288 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.405 5.393 6.269 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.130 3.974 8.304 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.270 5.403 9.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.987 4.975 9.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.321 6.315 8.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.129 4.777 7.353 1.00 0.00 H new ATOM 25 N THR A 2 11.441 5.058 3.852 1.00 0.00 N ATOM 26 CA THR A 2 11.626 5.202 2.437 1.00 0.00 C ATOM 27 C THR A 2 10.382 5.829 1.840 1.00 0.00 C ATOM 28 O THR A 2 9.432 6.118 2.574 1.00 0.00 O ATOM 29 CB THR A 2 11.926 3.854 1.804 1.00 0.00 C ATOM 30 OG1 THR A 2 11.281 2.829 2.558 1.00 0.00 O ATOM 31 CG2 THR A 2 13.419 3.603 1.772 1.00 0.00 C ATOM 0 H THR A 2 10.845 4.271 4.107 1.00 0.00 H new ATOM 0 HA THR A 2 12.478 5.852 2.238 1.00 0.00 H new ATOM 0 HB THR A 2 11.553 3.851 0.780 1.00 0.00 H new ATOM 0 HG1 THR A 2 11.955 2.298 3.031 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.615 2.633 1.315 1.00 0.00 H new ATOM 0 HG22 THR A 2 13.907 4.384 1.189 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.811 3.611 2.789 1.00 0.00 H new ATOM 39 N CYS A 3 10.402 6.090 0.546 1.00 0.00 N ATOM 40 CA CYS A 3 9.289 6.758 -0.109 1.00 0.00 C ATOM 41 C CYS A 3 7.999 5.992 0.162 1.00 0.00 C ATOM 42 O CYS A 3 7.818 4.863 -0.294 1.00 0.00 O ATOM 43 CB CYS A 3 9.548 6.858 -1.610 1.00 0.00 C ATOM 44 SG CYS A 3 11.218 7.469 -2.016 1.00 0.00 S ATOM 0 H CYS A 3 11.176 5.850 -0.074 1.00 0.00 H new ATOM 0 HA CYS A 3 9.189 7.767 0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.408 5.876 -2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.808 7.522 -2.056 1.00 0.00 H new ATOM 49 N GLU A 4 7.117 6.613 0.918 1.00 0.00 N ATOM 50 CA GLU A 4 5.909 5.961 1.367 1.00 0.00 C ATOM 51 C GLU A 4 4.706 6.821 1.060 1.00 0.00 C ATOM 52 O GLU A 4 4.767 8.047 1.158 1.00 0.00 O ATOM 53 CB GLU A 4 5.978 5.705 2.875 1.00 0.00 C ATOM 54 CG GLU A 4 4.699 5.121 3.459 1.00 0.00 C ATOM 55 CD GLU A 4 4.629 5.301 4.961 1.00 0.00 C ATOM 56 OE1 GLU A 4 4.897 4.334 5.703 1.00 0.00 O ATOM 57 OE2 GLU A 4 4.312 6.418 5.411 1.00 0.00 O1- ATOM 0 H GLU A 4 7.218 7.577 1.235 1.00 0.00 H new ATOM 0 HA GLU A 4 5.814 5.010 0.843 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.804 5.024 3.081 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.203 6.643 3.383 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.837 5.600 2.996 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.642 4.060 3.218 1.00 0.00 H new ATOM 64 N ASN A 5 3.623 6.181 0.683 1.00 0.00 N ATOM 65 CA ASN A 5 2.375 6.880 0.506 1.00 0.00 C ATOM 66 C ASN A 5 1.223 5.987 0.870 1.00 0.00 C ATOM 67 O ASN A 5 1.270 4.766 0.695 1.00 0.00 O ATOM 68 CB ASN A 5 2.205 7.381 -0.923 1.00 0.00 C ATOM 69 CG ASN A 5 1.901 6.277 -1.917 1.00 0.00 C ATOM 70 OD1 ASN A 5 2.802 5.673 -2.499 1.00 0.00 O ATOM 71 ND2 ASN A 5 0.620 6.006 -2.113 1.00 0.00 N ATOM 0 H ASN A 5 3.583 5.180 0.494 1.00 0.00 H new ATOM 0 HA ASN A 5 2.389 7.746 1.167 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.400 8.115 -0.949 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.115 7.896 -1.230 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.348 5.272 -2.767 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.095 6.531 -1.610 1.00 0.00 H new ATOM 78 N LEU A 6 0.197 6.608 1.389 1.00 0.00 N ATOM 79 CA LEU A 6 -1.026 5.912 1.700 1.00 0.00 C ATOM 80 C LEU A 6 -1.698 5.552 0.395 1.00 0.00 C ATOM 81 O LEU A 6 -2.087 6.423 -0.365 1.00 0.00 O ATOM 82 CB LEU A 6 -1.932 6.780 2.566 1.00 0.00 C ATOM 83 CG LEU A 6 -2.717 6.028 3.643 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.615 6.986 4.393 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.529 4.911 3.027 1.00 0.00 C ATOM 0 H LEU A 6 0.184 7.604 1.607 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.814 5.006 2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.323 7.544 3.049 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.639 7.298 1.919 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.011 5.587 4.346 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.170 6.442 5.157 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.009 7.759 4.866 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.315 7.449 3.697 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.080 4.388 3.809 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.231 5.327 2.304 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.862 4.211 2.523 1.00 0.00 H new ATOM 97 N SER A 7 -1.778 4.273 0.119 1.00 0.00 N ATOM 98 CA SER A 7 -2.253 3.811 -1.160 1.00 0.00 C ATOM 99 C SER A 7 -3.717 3.414 -1.067 1.00 0.00 C ATOM 100 O SER A 7 -4.030 2.268 -0.755 1.00 0.00 O ATOM 101 CB SER A 7 -1.396 2.630 -1.597 1.00 0.00 C ATOM 102 OG SER A 7 -0.015 2.945 -1.467 1.00 0.00 O ATOM 0 H SER A 7 -1.518 3.530 0.768 1.00 0.00 H new ATOM 0 HA SER A 7 -2.174 4.609 -1.898 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.635 1.756 -0.992 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.621 2.372 -2.632 1.00 0.00 H new ATOM 0 HG SER A 7 0.522 2.246 -1.895 1.00 0.00 H new ATOM 108 N GLY A 8 -4.597 4.364 -1.353 1.00 0.00 N ATOM 109 CA GLY A 8 -6.020 4.122 -1.254 1.00 0.00 C ATOM 110 C GLY A 8 -6.833 5.349 -1.601 1.00 0.00 C ATOM 111 O GLY A 8 -6.803 5.821 -2.734 1.00 0.00 O ATOM 0 H GLY A 8 -4.346 5.306 -1.654 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.295 3.305 -1.921 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.263 3.802 -0.241 1.00 0.00 H new ATOM 115 N THR A 9 -7.562 5.872 -0.629 1.00 0.00 N ATOM 116 CA THR A 9 -8.401 7.034 -0.871 1.00 0.00 C ATOM 117 C THR A 9 -7.554 8.236 -1.301 1.00 0.00 C ATOM 118 O THR A 9 -7.807 8.839 -2.341 1.00 0.00 O ATOM 119 CB THR A 9 -9.281 7.378 0.359 1.00 0.00 C ATOM 120 OG1 THR A 9 -10.061 8.551 0.104 1.00 0.00 O ATOM 121 CG2 THR A 9 -8.450 7.579 1.622 1.00 0.00 C ATOM 0 H THR A 9 -7.590 5.515 0.326 1.00 0.00 H new ATOM 0 HA THR A 9 -9.078 6.785 -1.688 1.00 0.00 H new ATOM 0 HB THR A 9 -9.942 6.528 0.526 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.612 8.754 0.889 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.109 7.818 2.457 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.899 6.665 1.844 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.747 8.398 1.469 1.00 0.00 H new ATOM 129 N PHE A 10 -6.563 8.589 -0.497 1.00 0.00 N ATOM 130 CA PHE A 10 -5.634 9.643 -0.850 1.00 0.00 C ATOM 131 C PHE A 10 -4.415 9.034 -1.538 1.00 0.00 C ATOM 132 O PHE A 10 -4.108 7.869 -1.304 1.00 0.00 O ATOM 133 CB PHE A 10 -5.228 10.430 0.397 1.00 0.00 C ATOM 134 CG PHE A 10 -4.757 11.826 0.098 1.00 0.00 C ATOM 135 CD1 PHE A 10 -5.629 12.759 -0.442 1.00 0.00 C ATOM 136 CD2 PHE A 10 -3.453 12.206 0.356 1.00 0.00 C ATOM 137 CE1 PHE A 10 -5.207 14.044 -0.717 1.00 0.00 C ATOM 138 CE2 PHE A 10 -3.024 13.491 0.082 1.00 0.00 C ATOM 139 CZ PHE A 10 -3.902 14.411 -0.456 1.00 0.00 C ATOM 0 H PHE A 10 -6.384 8.156 0.409 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.114 10.337 -1.540 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.078 10.480 1.078 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.435 9.891 0.915 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.651 12.477 -0.650 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.762 11.491 0.776 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.897 14.762 -1.136 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.003 13.775 0.289 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.569 15.415 -0.672 1.00 0.00 H new ATOM 149 N LYS A 11 -3.764 9.805 -2.411 1.00 0.00 N ATOM 150 CA LYS A 11 -2.477 9.412 -3.002 1.00 0.00 C ATOM 151 C LYS A 11 -2.622 8.262 -4.001 1.00 0.00 C ATOM 152 O LYS A 11 -1.663 7.528 -4.258 1.00 0.00 O ATOM 153 CB LYS A 11 -1.481 9.017 -1.903 1.00 0.00 C ATOM 154 CG LYS A 11 -1.047 10.163 -1.002 1.00 0.00 C ATOM 155 CD LYS A 11 -0.792 9.674 0.414 1.00 0.00 C ATOM 156 CE LYS A 11 0.149 10.597 1.178 1.00 0.00 C ATOM 157 NZ LYS A 11 -0.433 11.946 1.403 1.00 0.00 N1+ ATOM 0 H LYS A 11 -4.107 10.712 -2.728 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.101 10.279 -3.546 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.930 8.237 -1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.596 8.584 -2.371 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.142 10.622 -1.401 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.817 10.934 -0.991 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.739 9.600 0.948 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.367 8.671 0.380 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.394 10.146 2.140 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.083 10.696 0.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.314 12.665 1.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.169 12.130 0.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.852 11.989 2.354 1.00 0.00 H new ATOM 171 N GLY A 12 -3.811 8.115 -4.565 1.00 0.00 N ATOM 172 CA GLY A 12 -4.053 7.063 -5.538 1.00 0.00 C ATOM 173 C GLY A 12 -4.586 5.798 -4.894 1.00 0.00 C ATOM 174 O GLY A 12 -4.105 5.400 -3.835 1.00 0.00 O ATOM 0 H GLY A 12 -4.618 8.707 -4.367 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.765 7.417 -6.283 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.126 6.837 -6.065 1.00 0.00 H new ATOM 178 N PRO A 13 -5.567 5.125 -5.524 1.00 0.00 N ATOM 179 CA PRO A 13 -6.300 4.015 -4.914 1.00 0.00 C ATOM 180 C PRO A 13 -5.567 2.679 -4.993 1.00 0.00 C ATOM 181 O PRO A 13 -4.417 2.605 -5.432 1.00 0.00 O ATOM 182 CB PRO A 13 -7.603 3.962 -5.727 1.00 0.00 C ATOM 183 CG PRO A 13 -7.507 5.061 -6.742 1.00 0.00 C ATOM 184 CD PRO A 13 -6.050 5.372 -6.884 1.00 0.00 C ATOM 0 HA PRO A 13 -6.443 4.177 -3.846 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.720 2.993 -6.212 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.470 4.102 -5.082 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.933 4.749 -7.695 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.063 5.941 -6.417 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.562 4.728 -7.616 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.879 6.401 -7.200 1.00 0.00 H new ATOM 192 N CYS A 14 -6.246 1.624 -4.555 1.00 0.00 N ATOM 193 CA CYS A 14 -5.659 0.294 -4.525 1.00 0.00 C ATOM 194 C CYS A 14 -6.736 -0.796 -4.584 1.00 0.00 C ATOM 195 O CYS A 14 -7.196 -1.160 -5.667 1.00 0.00 O ATOM 196 CB CYS A 14 -4.790 0.116 -3.273 1.00 0.00 C ATOM 197 SG CYS A 14 -3.934 -1.493 -3.184 1.00 0.00 S ATOM 0 H CYS A 14 -7.207 1.667 -4.215 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.029 0.191 -5.409 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.047 0.913 -3.243 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.417 0.231 -2.389 1.00 0.00 H new ATOM 202 N ILE A 15 -7.163 -1.293 -3.417 1.00 0.00 N ATOM 203 CA ILE A 15 -8.096 -2.421 -3.348 1.00 0.00 C ATOM 204 C ILE A 15 -8.965 -2.345 -2.091 1.00 0.00 C ATOM 205 O ILE A 15 -8.471 -2.043 -1.006 1.00 0.00 O ATOM 206 CB ILE A 15 -7.349 -3.771 -3.333 1.00 0.00 C ATOM 207 CG1 ILE A 15 -6.333 -3.797 -2.188 1.00 0.00 C ATOM 208 CG2 ILE A 15 -6.670 -4.040 -4.670 1.00 0.00 C ATOM 209 CD1 ILE A 15 -5.433 -5.005 -2.205 1.00 0.00 C ATOM 0 H ILE A 15 -6.876 -0.931 -2.508 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.723 -2.358 -4.237 1.00 0.00 H new ATOM 0 HB ILE A 15 -8.078 -4.565 -3.170 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.720 -2.897 -2.238 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.868 -3.766 -1.239 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.152 -4.998 -4.629 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.420 -4.067 -5.460 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.951 -3.248 -4.879 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.740 -4.954 -1.365 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.036 -5.909 -2.124 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.870 -5.026 -3.138 1.00 0.00 H new ATOM 221 N PRO A 16 -10.260 -2.658 -2.200 1.00 0.00 N ATOM 222 CA PRO A 16 -11.195 -2.550 -1.088 1.00 0.00 C ATOM 223 C PRO A 16 -11.325 -3.843 -0.278 1.00 0.00 C ATOM 224 O PRO A 16 -12.361 -4.100 0.329 1.00 0.00 O ATOM 225 CB PRO A 16 -12.507 -2.235 -1.801 1.00 0.00 C ATOM 226 CG PRO A 16 -12.400 -2.898 -3.142 1.00 0.00 C ATOM 227 CD PRO A 16 -10.931 -3.144 -3.415 1.00 0.00 C ATOM 0 HA PRO A 16 -10.879 -1.807 -0.356 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -13.360 -2.617 -1.241 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.650 -1.159 -1.905 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.953 -3.837 -3.150 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.833 -2.266 -3.917 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -10.728 -4.201 -3.588 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.593 -2.606 -4.301 1.00 0.00 H new ATOM 235 N ASP A 17 -10.271 -4.652 -0.262 1.00 0.00 N ATOM 236 CA ASP A 17 -10.317 -5.939 0.433 1.00 0.00 C ATOM 237 C ASP A 17 -9.759 -5.851 1.854 1.00 0.00 C ATOM 238 O ASP A 17 -10.055 -6.696 2.695 1.00 0.00 O ATOM 239 CB ASP A 17 -9.558 -7.005 -0.359 1.00 0.00 C ATOM 240 CG ASP A 17 -10.369 -7.578 -1.503 1.00 0.00 C ATOM 241 OD1 ASP A 17 -10.488 -6.914 -2.554 1.00 0.00 O ATOM 242 OD2 ASP A 17 -10.890 -8.703 -1.363 1.00 0.00 O1- ATOM 0 H ASP A 17 -9.382 -4.445 -0.717 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.367 -6.221 0.508 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.639 -6.572 -0.753 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.267 -7.812 0.314 1.00 0.00 H new ATOM 247 N GLY A 18 -8.953 -4.831 2.125 1.00 0.00 N ATOM 248 CA GLY A 18 -8.438 -4.629 3.477 1.00 0.00 C ATOM 249 C GLY A 18 -7.123 -5.332 3.735 1.00 0.00 C ATOM 250 O GLY A 18 -6.500 -5.148 4.773 1.00 0.00 O ATOM 0 H GLY A 18 -8.645 -4.141 1.440 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.310 -3.561 3.652 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.177 -4.984 4.195 1.00 0.00 H new ATOM 254 N ASN A 19 -6.690 -6.090 2.763 1.00 0.00 N ATOM 255 CA ASN A 19 -5.470 -6.867 2.834 1.00 0.00 C ATOM 256 C ASN A 19 -4.295 -6.046 2.337 1.00 0.00 C ATOM 257 O ASN A 19 -3.591 -6.445 1.411 1.00 0.00 O ATOM 258 CB ASN A 19 -5.633 -8.121 1.986 1.00 0.00 C ATOM 259 CG ASN A 19 -6.388 -7.882 0.687 1.00 0.00 C ATOM 260 OD1 ASN A 19 -6.332 -6.662 0.168 1.00 0.00 O flip ATOM 261 ND2 ASN A 19 -7.016 -8.792 0.151 1.00 0.00 N flip ATOM 0 H ASN A 19 -7.184 -6.190 1.876 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.276 -7.149 3.869 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.647 -8.524 1.755 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.158 -8.878 2.568 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.037 -9.718 0.578 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.516 -8.622 -0.721 1.00 0.00 H new ATOM 268 N CYS A 20 -4.109 -4.887 2.940 1.00 0.00 N ATOM 269 CA CYS A 20 -3.118 -3.952 2.484 1.00 0.00 C ATOM 270 C CYS A 20 -1.723 -4.532 2.532 1.00 0.00 C ATOM 271 O CYS A 20 -1.025 -4.565 1.504 1.00 0.00 O ATOM 272 CB CYS A 20 -3.188 -2.639 3.272 1.00 0.00 C ATOM 273 SG CYS A 20 -3.000 -2.744 5.074 1.00 0.00 S ATOM 0 H CYS A 20 -4.640 -4.576 3.753 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.345 -3.737 1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.414 -1.974 2.890 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.147 -2.168 3.059 1.00 0.00 H new ATOM 278 N ASN A 21 -1.336 -5.007 3.702 1.00 0.00 N ATOM 279 CA ASN A 21 0.024 -5.441 3.927 1.00 0.00 C ATOM 280 C ASN A 21 0.403 -6.545 2.968 1.00 0.00 C ATOM 281 O ASN A 21 1.350 -6.408 2.198 1.00 0.00 O ATOM 282 CB ASN A 21 0.215 -5.918 5.361 1.00 0.00 C ATOM 283 CG ASN A 21 1.472 -5.368 5.981 1.00 0.00 C ATOM 284 OD1 ASN A 21 1.849 -4.175 5.572 1.00 0.00 O flip ATOM 285 ND2 ASN A 21 2.103 -6.009 6.822 1.00 0.00 N flip ATOM 0 H ASN A 21 -1.949 -5.101 4.512 1.00 0.00 H new ATOM 0 HA ASN A 21 0.675 -4.584 3.753 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.645 -5.617 5.960 1.00 0.00 H new ATOM 0 HB3 ASN A 21 0.250 -7.007 5.378 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.776 -6.931 7.111 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.953 -5.618 7.229 1.00 0.00 H new ATOM 292 N LYS A 22 -0.360 -7.621 2.974 1.00 0.00 N ATOM 293 CA LYS A 22 -0.002 -8.772 2.174 1.00 0.00 C ATOM 294 C LYS A 22 -0.061 -8.454 0.686 1.00 0.00 C ATOM 295 O LYS A 22 0.606 -9.098 -0.103 1.00 0.00 O ATOM 296 CB LYS A 22 -0.876 -9.982 2.513 1.00 0.00 C ATOM 297 CG LYS A 22 -2.312 -9.903 2.015 1.00 0.00 C ATOM 298 CD LYS A 22 -3.094 -11.111 2.500 1.00 0.00 C ATOM 299 CE LYS A 22 -4.526 -11.100 2.009 1.00 0.00 C ATOM 300 NZ LYS A 22 -5.252 -12.341 2.378 1.00 0.00 N1+ ATOM 0 H LYS A 22 -1.219 -7.721 3.516 1.00 0.00 H new ATOM 0 HA LYS A 22 1.029 -9.029 2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.411 -10.875 2.094 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.890 -10.108 3.596 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.781 -8.987 2.374 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.327 -9.863 0.926 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.602 -12.021 2.158 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.085 -11.134 3.590 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.046 -10.238 2.428 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.536 -10.983 0.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.228 -12.291 2.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.772 -13.162 1.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.266 -12.441 3.413 1.00 0.00 H new ATOM 314 N HIS A 23 -0.823 -7.439 0.292 1.00 0.00 N ATOM 315 CA HIS A 23 -0.904 -7.103 -1.122 1.00 0.00 C ATOM 316 C HIS A 23 0.442 -6.598 -1.622 1.00 0.00 C ATOM 317 O HIS A 23 1.098 -7.274 -2.415 1.00 0.00 O ATOM 318 CB HIS A 23 -1.986 -6.064 -1.410 1.00 0.00 C ATOM 319 CG HIS A 23 -2.281 -5.921 -2.876 1.00 0.00 C ATOM 320 ND1 HIS A 23 -1.901 -4.828 -3.631 1.00 0.00 N ATOM 321 CD2 HIS A 23 -2.946 -6.743 -3.724 1.00 0.00 C ATOM 322 CE1 HIS A 23 -2.320 -4.989 -4.874 1.00 0.00 C ATOM 323 NE2 HIS A 23 -2.953 -6.139 -4.954 1.00 0.00 N ATOM 0 H HIS A 23 -1.378 -6.850 0.913 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.175 -8.016 -1.653 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.900 -6.343 -0.886 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.672 -5.099 -1.012 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.388 -7.697 -3.476 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.168 -4.294 -5.687 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.381 -6.521 -5.797 1.00 0.00 H new ATOM 332 N CYS A 24 0.885 -5.442 -1.120 1.00 0.00 N ATOM 333 CA CYS A 24 2.143 -4.847 -1.592 1.00 0.00 C ATOM 334 C CYS A 24 3.328 -5.759 -1.304 1.00 0.00 C ATOM 335 O CYS A 24 4.336 -5.702 -1.998 1.00 0.00 O ATOM 336 CB CYS A 24 2.413 -3.486 -0.942 1.00 0.00 C ATOM 337 SG CYS A 24 1.647 -2.035 -1.769 1.00 0.00 S ATOM 0 H CYS A 24 0.403 -4.905 -0.399 1.00 0.00 H new ATOM 0 HA CYS A 24 2.030 -4.714 -2.668 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.060 -3.521 0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.491 -3.331 -0.904 1.00 0.00 H new ATOM 342 N ARG A 25 3.216 -6.589 -0.278 1.00 0.00 N ATOM 343 CA ARG A 25 4.337 -7.417 0.149 1.00 0.00 C ATOM 344 C ARG A 25 4.397 -8.743 -0.593 1.00 0.00 C ATOM 345 O ARG A 25 5.476 -9.294 -0.793 1.00 0.00 O ATOM 346 CB ARG A 25 4.271 -7.658 1.651 1.00 0.00 C ATOM 347 CG ARG A 25 4.197 -6.375 2.441 1.00 0.00 C ATOM 348 CD ARG A 25 5.443 -5.541 2.237 1.00 0.00 C ATOM 349 NE ARG A 25 6.526 -5.940 3.132 1.00 0.00 N ATOM 350 CZ ARG A 25 6.527 -5.738 4.451 1.00 0.00 C ATOM 351 NH1 ARG A 25 5.500 -5.144 5.049 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 7.565 -6.130 5.168 1.00 0.00 N ATOM 0 H ARG A 25 2.366 -6.708 0.273 1.00 0.00 H new ATOM 0 HA ARG A 25 5.249 -6.872 -0.094 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.399 -8.272 1.879 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.149 -8.223 1.964 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.319 -5.805 2.135 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.076 -6.602 3.500 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.775 -5.634 1.203 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.206 -4.490 2.402 1.00 0.00 H new ATOM 0 HE ARG A 25 7.336 -6.404 2.721 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.698 -4.836 4.499 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.514 -4.996 6.058 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.357 -6.583 4.713 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.574 -5.980 6.177 1.00 0.00 H new ATOM 366 N ASN A 26 3.251 -9.255 -1.005 1.00 0.00 N ATOM 367 CA ASN A 26 3.216 -10.563 -1.661 1.00 0.00 C ATOM 368 C ASN A 26 3.518 -10.440 -3.145 1.00 0.00 C ATOM 369 O ASN A 26 4.335 -11.184 -3.684 1.00 0.00 O ATOM 370 CB ASN A 26 1.862 -11.257 -1.471 1.00 0.00 C ATOM 371 CG ASN A 26 1.702 -11.923 -0.113 1.00 0.00 C ATOM 372 OD1 ASN A 26 2.396 -11.415 0.888 1.00 0.00 O flip ATOM 373 ND2 ASN A 26 0.960 -12.895 0.029 1.00 0.00 N flip ATOM 0 H ASN A 26 2.344 -8.800 -0.903 1.00 0.00 H new ATOM 0 HA ASN A 26 3.987 -11.172 -1.189 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.066 -10.524 -1.602 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.736 -12.008 -2.251 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.439 -13.260 -0.769 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.866 -13.335 0.944 1.00 0.00 H new ATOM 380 N ASN A 27 2.870 -9.492 -3.800 1.00 0.00 N ATOM 381 CA ASN A 27 2.977 -9.379 -5.249 1.00 0.00 C ATOM 382 C ASN A 27 4.189 -8.546 -5.657 1.00 0.00 C ATOM 383 O ASN A 27 4.867 -8.871 -6.629 1.00 0.00 O ATOM 384 CB ASN A 27 1.684 -8.794 -5.840 1.00 0.00 C ATOM 385 CG ASN A 27 1.697 -7.280 -5.970 1.00 0.00 C ATOM 386 OD1 ASN A 27 1.984 -6.741 -7.036 1.00 0.00 O ATOM 387 ND2 ASN A 27 1.415 -6.581 -4.882 1.00 0.00 N ATOM 0 H ASN A 27 2.270 -8.795 -3.360 1.00 0.00 H new ATOM 0 HA ASN A 27 3.119 -10.381 -5.653 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.515 -9.232 -6.824 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.843 -9.088 -5.212 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.432 -5.562 -4.912 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.181 -7.062 -4.013 1.00 0.00 H new ATOM 394 N GLU A 28 4.467 -7.479 -4.915 1.00 0.00 N ATOM 395 CA GLU A 28 5.550 -6.575 -5.277 1.00 0.00 C ATOM 396 C GLU A 28 6.678 -6.628 -4.246 1.00 0.00 C ATOM 397 O GLU A 28 7.814 -6.244 -4.533 1.00 0.00 O ATOM 398 CB GLU A 28 5.001 -5.151 -5.417 1.00 0.00 C ATOM 399 CG GLU A 28 5.918 -4.215 -6.180 1.00 0.00 C ATOM 400 CD GLU A 28 5.189 -2.997 -6.709 1.00 0.00 C ATOM 401 OE1 GLU A 28 4.355 -3.155 -7.622 1.00 0.00 O ATOM 402 OE2 GLU A 28 5.452 -1.878 -6.225 1.00 0.00 O1- ATOM 0 H GLU A 28 3.962 -7.221 -4.067 1.00 0.00 H new ATOM 0 HA GLU A 28 5.969 -6.890 -6.233 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.036 -5.191 -5.922 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.823 -4.741 -4.423 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.730 -3.894 -5.527 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.372 -4.753 -7.012 1.00 0.00 H new ATOM 409 N HIS A 29 6.350 -7.118 -3.052 1.00 0.00 N ATOM 410 CA HIS A 29 7.313 -7.274 -1.970 1.00 0.00 C ATOM 411 C HIS A 29 7.948 -5.934 -1.611 1.00 0.00 C ATOM 412 O HIS A 29 9.157 -5.744 -1.753 1.00 0.00 O ATOM 413 CB HIS A 29 8.385 -8.305 -2.336 1.00 0.00 C ATOM 414 CG HIS A 29 9.181 -8.775 -1.161 1.00 0.00 C ATOM 415 ND1 HIS A 29 8.679 -9.644 -0.219 1.00 0.00 N ATOM 416 CD2 HIS A 29 10.442 -8.484 -0.766 1.00 0.00 C ATOM 417 CE1 HIS A 29 9.592 -9.862 0.704 1.00 0.00 C ATOM 418 NE2 HIS A 29 10.673 -9.173 0.397 1.00 0.00 N ATOM 0 H HIS A 29 5.406 -7.418 -2.810 1.00 0.00 H new ATOM 0 HA HIS A 29 6.779 -7.641 -1.094 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.907 -9.163 -2.809 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.060 -7.870 -3.073 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.137 -7.831 -1.272 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.475 -10.499 1.568 1.00 0.00 H new ATOM 0 HE2 HIS A 29 11.539 -9.155 0.936 1.00 0.00 H new ATOM 427 N LEU A 30 7.123 -4.997 -1.167 1.00 0.00 N ATOM 428 CA LEU A 30 7.611 -3.678 -0.795 1.00 0.00 C ATOM 429 C LEU A 30 8.164 -3.664 0.624 1.00 0.00 C ATOM 430 O LEU A 30 8.363 -4.713 1.234 1.00 0.00 O ATOM 431 CB LEU A 30 6.518 -2.624 -0.921 1.00 0.00 C ATOM 432 CG LEU A 30 5.860 -2.517 -2.294 1.00 0.00 C ATOM 433 CD1 LEU A 30 4.952 -1.306 -2.345 1.00 0.00 C ATOM 434 CD2 LEU A 30 6.904 -2.443 -3.392 1.00 0.00 C ATOM 0 H LEU A 30 6.117 -5.125 -1.056 1.00 0.00 H new ATOM 0 HA LEU A 30 8.417 -3.438 -1.488 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.745 -2.838 -0.183 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.943 -1.653 -0.665 1.00 0.00 H new ATOM 0 HG LEU A 30 5.261 -3.413 -2.458 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.488 -1.240 -3.329 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.177 -1.400 -1.584 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.536 -0.405 -2.158 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.409 -2.367 -4.360 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.534 -1.567 -3.237 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.521 -3.342 -3.369 1.00 0.00 H new ATOM 446 N LEU A 31 8.405 -2.470 1.144 1.00 0.00 N ATOM 447 CA LEU A 31 9.043 -2.319 2.445 1.00 0.00 C ATOM 448 C LEU A 31 8.016 -2.300 3.572 1.00 0.00 C ATOM 449 O LEU A 31 8.159 -3.028 4.555 1.00 0.00 O ATOM 450 CB LEU A 31 9.906 -1.060 2.436 1.00 0.00 C ATOM 451 CG LEU A 31 10.712 -0.903 1.147 1.00 0.00 C ATOM 452 CD1 LEU A 31 11.644 0.290 1.215 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.495 -2.169 0.842 1.00 0.00 C ATOM 0 H LEU A 31 8.169 -1.590 0.685 1.00 0.00 H new ATOM 0 HA LEU A 31 9.684 -3.180 2.633 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.268 -0.187 2.568 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.589 -1.087 3.285 1.00 0.00 H new ATOM 0 HG LEU A 31 10.003 -0.728 0.338 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.201 0.370 0.281 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.062 1.198 1.370 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.341 0.161 2.043 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.061 -2.034 -0.080 1.00 0.00 H new ATOM 0 HD22 LEU A 31 12.182 -2.378 1.662 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.805 -3.004 0.725 1.00 0.00 H new ATOM 465 N SER A 32 6.975 -1.482 3.438 1.00 0.00 N ATOM 466 CA SER A 32 5.882 -1.535 4.412 1.00 0.00 C ATOM 467 C SER A 32 4.627 -2.138 3.808 1.00 0.00 C ATOM 468 O SER A 32 3.859 -2.811 4.484 1.00 0.00 O ATOM 469 CB SER A 32 5.552 -0.140 4.916 1.00 0.00 C ATOM 470 OG SER A 32 6.327 0.196 6.053 1.00 0.00 O ATOM 0 H SER A 32 6.863 -0.795 2.692 1.00 0.00 H new ATOM 0 HA SER A 32 6.218 -2.163 5.237 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.732 0.587 4.124 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.493 -0.083 5.166 1.00 0.00 H new ATOM 0 HG SER A 32 6.093 1.099 6.353 1.00 0.00 H new ATOM 476 N GLY A 33 4.458 -1.916 2.523 1.00 0.00 N ATOM 477 CA GLY A 33 3.495 -2.660 1.733 1.00 0.00 C ATOM 478 C GLY A 33 2.052 -2.595 2.210 1.00 0.00 C ATOM 479 O GLY A 33 1.343 -3.580 2.120 1.00 0.00 O ATOM 0 H GLY A 33 4.981 -1.217 1.995 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.535 -2.293 0.707 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.803 -3.705 1.710 1.00 0.00 H new ATOM 483 N ARG A 34 1.612 -1.454 2.689 1.00 0.00 N ATOM 484 CA ARG A 34 0.241 -1.283 3.160 1.00 0.00 C ATOM 485 C ARG A 34 -0.716 -0.834 2.015 1.00 0.00 C ATOM 486 O ARG A 34 -0.972 0.343 1.871 1.00 0.00 O ATOM 487 CB ARG A 34 0.312 -0.217 4.253 1.00 0.00 C ATOM 488 CG ARG A 34 -0.040 -0.665 5.655 1.00 0.00 C ATOM 489 CD ARG A 34 -0.066 0.533 6.604 1.00 0.00 C ATOM 490 NE ARG A 34 -0.556 0.179 7.932 1.00 0.00 N ATOM 491 CZ ARG A 34 -0.572 1.015 8.969 1.00 0.00 C ATOM 492 NH1 ARG A 34 -0.055 2.235 8.855 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 -1.085 0.623 10.128 1.00 0.00 N ATOM 0 H ARG A 34 2.187 -0.615 2.766 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.162 -2.225 3.531 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.323 0.190 4.268 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.356 0.599 3.978 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.012 -1.157 5.653 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.688 -1.398 6.003 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.938 0.948 6.689 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.699 1.314 6.182 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.908 -0.767 8.075 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.356 2.534 7.971 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.070 2.872 9.652 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.467 -0.318 10.225 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.098 1.263 10.923 1.00 0.00 H new ATOM 507 N CYS A 35 -1.184 -1.746 1.152 1.00 0.00 N ATOM 508 CA CYS A 35 -2.095 -1.352 0.041 1.00 0.00 C ATOM 509 C CYS A 35 -3.605 -1.645 0.251 1.00 0.00 C ATOM 510 O CYS A 35 -4.020 -2.801 0.190 1.00 0.00 O ATOM 511 CB CYS A 35 -1.628 -1.990 -1.265 1.00 0.00 C ATOM 512 SG CYS A 35 -2.015 -1.007 -2.751 1.00 0.00 S ATOM 0 H CYS A 35 -0.961 -2.741 1.189 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.026 -0.265 0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.550 -2.146 -1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.089 -2.973 -1.362 1.00 0.00 H new ATOM 517 N ARG A 36 -4.443 -0.605 0.427 1.00 0.00 N ATOM 518 CA ARG A 36 -5.913 -0.783 0.386 1.00 0.00 C ATOM 519 C ARG A 36 -6.654 0.532 0.163 1.00 0.00 C ATOM 520 O ARG A 36 -6.178 1.598 0.526 1.00 0.00 O ATOM 521 CB ARG A 36 -6.489 -1.488 1.625 1.00 0.00 C ATOM 522 CG ARG A 36 -6.126 -0.870 2.956 1.00 0.00 C ATOM 523 CD ARG A 36 -6.408 -1.852 4.088 1.00 0.00 C ATOM 524 NE ARG A 36 -6.175 -1.267 5.409 1.00 0.00 N ATOM 525 CZ ARG A 36 -6.348 -1.912 6.567 1.00 0.00 C ATOM 526 NH1 ARG A 36 -6.646 -3.204 6.585 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -6.197 -1.264 7.712 1.00 0.00 N ATOM 0 H ARG A 36 -4.137 0.353 0.596 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.078 -1.436 -0.471 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.575 -1.507 1.538 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.151 -2.524 1.621 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.072 -0.592 2.960 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.698 0.045 3.108 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.442 -2.191 4.022 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.776 -2.732 3.967 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.858 -0.298 5.449 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.746 -3.717 5.709 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.776 -3.685 7.475 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.949 -0.275 7.709 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.329 -1.754 8.597 1.00 0.00 H new ATOM 541 N ASP A 37 -7.862 0.409 -0.377 1.00 0.00 N ATOM 542 CA ASP A 37 -8.649 1.545 -0.852 1.00 0.00 C ATOM 543 C ASP A 37 -10.099 1.376 -0.450 1.00 0.00 C ATOM 544 O ASP A 37 -10.910 0.796 -1.171 1.00 0.00 O ATOM 545 CB ASP A 37 -8.538 1.685 -2.359 1.00 0.00 C ATOM 546 CG ASP A 37 -9.444 2.763 -2.927 1.00 0.00 C ATOM 547 OD1 ASP A 37 -9.462 3.882 -2.382 1.00 0.00 O ATOM 548 OD2 ASP A 37 -10.133 2.492 -3.933 1.00 0.00 O1- ATOM 0 H ASP A 37 -8.328 -0.490 -0.499 1.00 0.00 H new ATOM 0 HA ASP A 37 -8.255 2.452 -0.394 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.505 1.912 -2.621 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -8.783 0.731 -2.825 1.00 0.00 H new ATOM 553 N ASP A 38 -10.356 1.894 0.721 1.00 0.00 N ATOM 554 CA ASP A 38 -11.622 1.806 1.454 1.00 0.00 C ATOM 555 C ASP A 38 -11.215 1.812 2.900 1.00 0.00 C ATOM 556 O ASP A 38 -11.852 2.402 3.774 1.00 0.00 O ATOM 557 CB ASP A 38 -12.408 0.524 1.163 1.00 0.00 C ATOM 558 CG ASP A 38 -13.702 0.450 1.951 1.00 0.00 C ATOM 559 OD1 ASP A 38 -13.743 -0.265 2.974 1.00 0.00 O ATOM 560 OD2 ASP A 38 -14.688 1.111 1.553 1.00 0.00 O1- ATOM 0 H ASP A 38 -9.652 2.425 1.234 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.281 2.625 1.165 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -12.631 0.471 0.097 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -11.789 -0.341 1.403 1.00 0.00 H new ATOM 565 N PHE A 39 -10.098 1.140 3.104 1.00 0.00 N ATOM 566 CA PHE A 39 -9.355 1.179 4.331 1.00 0.00 C ATOM 567 C PHE A 39 -8.067 1.926 4.020 1.00 0.00 C ATOM 568 O PHE A 39 -7.745 2.095 2.845 1.00 0.00 O ATOM 569 CB PHE A 39 -9.046 -0.237 4.773 1.00 0.00 C ATOM 570 CG PHE A 39 -10.208 -1.186 4.683 1.00 0.00 C ATOM 571 CD1 PHE A 39 -11.151 -1.237 5.693 1.00 0.00 C ATOM 572 CD2 PHE A 39 -10.356 -2.032 3.585 1.00 0.00 C ATOM 573 CE1 PHE A 39 -12.220 -2.106 5.618 1.00 0.00 C ATOM 574 CE2 PHE A 39 -11.427 -2.902 3.509 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.359 -2.938 4.525 1.00 0.00 C ATOM 0 H PHE A 39 -9.678 0.538 2.396 1.00 0.00 H new ATOM 0 HA PHE A 39 -9.910 1.669 5.131 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.229 -0.624 4.164 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -8.692 -0.213 5.804 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -11.050 -0.589 6.551 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -9.628 -2.007 2.788 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -12.949 -2.135 6.415 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -11.534 -3.553 2.654 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.197 -3.617 4.466 1.00 0.00 H new ATOM 585 N ARG A 40 -7.324 2.377 5.014 1.00 0.00 N ATOM 586 CA ARG A 40 -6.152 3.185 4.709 1.00 0.00 C ATOM 587 C ARG A 40 -4.871 2.502 5.163 1.00 0.00 C ATOM 588 O ARG A 40 -4.683 2.211 6.344 1.00 0.00 O ATOM 589 CB ARG A 40 -6.280 4.560 5.372 1.00 0.00 C ATOM 590 CG ARG A 40 -7.484 5.352 4.890 1.00 0.00 C ATOM 591 CD ARG A 40 -7.559 6.726 5.538 1.00 0.00 C ATOM 592 NE ARG A 40 -8.782 7.441 5.167 1.00 0.00 N ATOM 593 CZ ARG A 40 -8.976 8.747 5.365 1.00 0.00 C ATOM 594 NH1 ARG A 40 -8.029 9.487 5.931 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -10.127 9.309 5.005 1.00 0.00 N ATOM 0 H ARG A 40 -7.499 2.208 6.005 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.099 3.307 3.627 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.349 4.430 6.452 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.375 5.135 5.177 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.434 5.464 3.807 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -8.395 4.797 5.111 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.516 6.619 6.622 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.691 7.315 5.242 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.533 6.907 4.730 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.149 9.058 6.216 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.182 10.484 6.080 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.860 8.742 4.578 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.277 10.307 5.156 1.00 0.00 H new ATOM 609 N CYS A 41 -4.009 2.225 4.195 1.00 0.00 N ATOM 610 CA CYS A 41 -2.693 1.670 4.449 1.00 0.00 C ATOM 611 C CYS A 41 -1.583 2.384 3.614 1.00 0.00 C ATOM 612 O CYS A 41 -1.811 2.736 2.457 1.00 0.00 O ATOM 613 CB CYS A 41 -2.772 0.166 4.193 1.00 0.00 C ATOM 614 SG CYS A 41 -3.319 -0.814 5.637 1.00 0.00 S ATOM 0 H CYS A 41 -4.207 2.381 3.207 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.400 1.841 5.485 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.458 -0.015 3.365 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.791 -0.189 3.878 1.00 0.00 H new ATOM 619 N TRP A 42 -0.383 2.573 4.188 1.00 0.00 N ATOM 620 CA TRP A 42 0.765 3.192 3.485 1.00 0.00 C ATOM 621 C TRP A 42 1.777 2.156 2.929 1.00 0.00 C ATOM 622 O TRP A 42 2.469 1.491 3.702 1.00 0.00 O ATOM 623 CB TRP A 42 1.526 4.096 4.464 1.00 0.00 C ATOM 624 CG TRP A 42 0.713 5.197 5.071 1.00 0.00 C ATOM 625 CD1 TRP A 42 -0.261 5.078 6.019 1.00 0.00 C ATOM 626 CD2 TRP A 42 0.834 6.593 4.792 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.775 6.315 6.322 1.00 0.00 N ATOM 628 CE2 TRP A 42 -0.118 7.261 5.580 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.645 7.341 3.939 1.00 0.00 C ATOM 630 CZ2 TRP A 42 -0.274 8.644 5.539 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.490 8.707 3.900 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.534 9.349 4.692 1.00 0.00 C ATOM 0 H TRP A 42 -0.177 2.303 5.150 1.00 0.00 H new ATOM 0 HA TRP A 42 0.348 3.746 2.644 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.930 3.478 5.266 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.375 4.537 3.942 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.581 4.148 6.465 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.523 6.499 6.990 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.383 6.855 3.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -1.008 9.142 6.155 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 2.118 9.294 3.246 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.432 10.423 4.633 1.00 0.00 H new ATOM 643 N CYS A 43 1.895 2.018 1.603 1.00 0.00 N ATOM 644 CA CYS A 43 2.965 1.178 1.044 1.00 0.00 C ATOM 645 C CYS A 43 4.251 1.985 0.925 1.00 0.00 C ATOM 646 O CYS A 43 4.272 3.067 0.337 1.00 0.00 O ATOM 647 CB CYS A 43 2.617 0.565 -0.327 1.00 0.00 C ATOM 648 SG CYS A 43 1.271 -0.675 -0.289 1.00 0.00 S ATOM 0 H CYS A 43 1.286 2.460 0.915 1.00 0.00 H new ATOM 0 HA CYS A 43 3.094 0.347 1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.334 1.368 -1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.512 0.098 -0.739 1.00 0.00 H new ATOM 653 N THR A 44 5.314 1.452 1.504 1.00 0.00 N ATOM 654 CA THR A 44 6.616 2.095 1.471 1.00 0.00 C ATOM 655 C THR A 44 7.553 1.350 0.533 1.00 0.00 C ATOM 656 O THR A 44 7.620 0.114 0.572 1.00 0.00 O ATOM 657 CB THR A 44 7.254 2.137 2.873 1.00 0.00 C ATOM 658 OG1 THR A 44 6.276 2.501 3.850 1.00 0.00 O ATOM 659 CG2 THR A 44 8.411 3.114 2.912 1.00 0.00 C ATOM 0 H THR A 44 5.299 0.565 2.008 1.00 0.00 H new ATOM 0 HA THR A 44 6.465 3.114 1.115 1.00 0.00 H new ATOM 0 HB THR A 44 7.635 1.142 3.102 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.692 2.523 4.737 1.00 0.00 H new ATOM 0 HG21 THR A 44 8.844 3.125 3.912 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.170 2.809 2.191 1.00 0.00 H new ATOM 0 HG23 THR A 44 8.053 4.112 2.661 1.00 0.00 H new ATOM 667 N ASN A 45 8.249 2.107 -0.305 1.00 0.00 N ATOM 668 CA ASN A 45 9.267 1.575 -1.200 1.00 0.00 C ATOM 669 C ASN A 45 10.251 2.698 -1.534 1.00 0.00 C ATOM 670 O ASN A 45 10.405 3.638 -0.758 1.00 0.00 O ATOM 671 CB ASN A 45 8.623 0.992 -2.469 1.00 0.00 C ATOM 672 CG ASN A 45 9.577 0.118 -3.273 1.00 0.00 C ATOM 673 OD1 ASN A 45 10.226 0.579 -4.212 1.00 0.00 O ATOM 674 ND2 ASN A 45 9.690 -1.144 -2.893 1.00 0.00 N ATOM 0 H ASN A 45 8.121 3.116 -0.383 1.00 0.00 H new ATOM 0 HA ASN A 45 9.804 0.760 -0.715 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.749 0.404 -2.189 1.00 0.00 H new ATOM 0 HB3 ASN A 45 8.269 1.809 -3.098 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.331 -1.769 -3.383 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.137 -1.492 -2.110 1.00 0.00 H new ATOM 681 N ARG A 46 10.919 2.611 -2.663 1.00 0.00 N ATOM 682 CA ARG A 46 11.871 3.630 -3.054 1.00 0.00 C ATOM 683 C ARG A 46 11.373 4.317 -4.313 1.00 0.00 C ATOM 684 O ARG A 46 11.063 3.658 -5.305 1.00 0.00 O ATOM 685 CB ARG A 46 13.240 3.001 -3.296 1.00 0.00 C ATOM 686 CG ARG A 46 13.611 1.946 -2.272 1.00 0.00 C ATOM 687 CD ARG A 46 14.349 0.793 -2.924 1.00 0.00 C ATOM 688 NE ARG A 46 14.802 -0.193 -1.947 1.00 0.00 N ATOM 689 CZ ARG A 46 15.336 -1.369 -2.270 1.00 0.00 C ATOM 690 NH1 ARG A 46 15.490 -1.705 -3.546 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 15.718 -2.206 -1.317 1.00 0.00 N ATOM 0 H ARG A 46 10.821 1.844 -3.328 1.00 0.00 H new ATOM 0 HA ARG A 46 11.969 4.367 -2.257 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.254 2.553 -4.289 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.997 3.785 -3.289 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.235 2.390 -1.497 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.710 1.576 -1.783 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.695 0.309 -3.650 1.00 0.00 H new ATOM 0 HD3 ARG A 46 15.207 1.178 -3.475 1.00 0.00 H new ATOM 0 HE ARG A 46 14.703 0.033 -0.957 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.199 -1.061 -4.282 1.00 0.00 H new ATOM 0 HH12 ARG A 46 15.899 -2.607 -3.790 1.00 0.00 H new ATOM 0 HH21 ARG A 46 15.603 -1.949 -0.337 1.00 0.00 H new ATOM 0 HH22 ARG A 46 16.127 -3.107 -1.564 1.00 0.00 H new ATOM 705 N CYS A 47 11.282 5.630 -4.263 1.00 0.00 N ATOM 706 CA CYS A 47 10.745 6.402 -5.363 1.00 0.00 C ATOM 707 C CYS A 47 11.854 6.782 -6.337 1.00 0.00 C ATOM 708 O CYS A 47 11.915 6.173 -7.426 1.00 0.00 O ATOM 709 CB CYS A 47 10.009 7.643 -4.836 1.00 0.00 C ATOM 710 SG CYS A 47 10.952 8.661 -3.641 1.00 0.00 S ATOM 711 OXT CYS A 47 12.690 7.638 -5.991 1.00 0.00 O ATOM 0 H CYS A 47 11.577 6.189 -3.463 1.00 0.00 H new ATOM 0 HA CYS A 47 10.022 5.791 -5.904 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.733 8.270 -5.684 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.081 7.322 -4.362 1.00 0.00 H new TER 716 CYS A 47