USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 371 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 18 CYS SG : rot -139:sc= 1.71 USER MOD Set 1.2: A 21 CYS SG : rot -94:sc= 0.638 USER MOD Set 1.3: A 44 CYS SG : rot -83:sc= 0.691 USER MOD Set 1.4: A 47 CYS SG : rot 144:sc= 0.733 USER MOD Set 2.1: A 3 CYS SG : rot -172:sc= 0.395 USER MOD Set 2.2: A 6 CYS SG : rot -51:sc= 0.253 USER MOD Set 2.3: A 26 HIS : no HD1:sc= -0.876 K(o=-0.29,f=-2.1) USER MOD Set 2.4: A 29 CYS SG : rot 119:sc= -0.0631 USER MOD Single : A 1 ALA N :NH3+ 140:sc= 0.0599 (180deg=-0.711) USER MOD Single : A 4 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0326) USER MOD Single : A 8 LYS NZ :NH3+ -171:sc= 0.492 (180deg=0.464) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -179:sc= 0.823 (180deg=0.741) USER MOD Single : A 22 ASN : amide:sc= -0.121 X(o=-0.12,f=-0.11) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 33:sc= 0.953 USER MOD Single : A 43 GLN : amide:sc= -0.518 K(o=-0.52,f=-2.2!) USER MOD Single : A 48 GLN : amide:sc= -0.125 X(o=-0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 6.144 11.412 -7.521 1.00 0.00 N ATOM 2 CA ALA A 1 5.643 10.241 -8.264 1.00 0.00 C ATOM 3 C ALA A 1 5.219 9.135 -7.298 1.00 0.00 C ATOM 4 O ALA A 1 5.731 9.054 -6.185 1.00 0.00 O ATOM 5 CB ALA A 1 6.686 9.729 -9.261 1.00 0.00 C ATOM 0 H1 ALA A 1 6.972 11.806 -8.012 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.397 12.134 -7.467 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.416 11.123 -6.560 1.00 0.00 H new ATOM 0 HA ALA A 1 4.768 10.552 -8.835 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.287 8.865 -9.793 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.924 10.517 -9.975 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.590 9.439 -8.725 1.00 0.00 H new ATOM 13 N ARG A 2 4.271 8.292 -7.717 1.00 0.00 N ATOM 14 CA ARG A 2 3.620 7.335 -6.833 1.00 0.00 C ATOM 15 C ARG A 2 4.547 6.155 -6.537 1.00 0.00 C ATOM 16 O ARG A 2 4.873 5.390 -7.443 1.00 0.00 O ATOM 17 CB ARG A 2 2.296 6.859 -7.462 1.00 0.00 C ATOM 18 CG ARG A 2 1.068 7.469 -6.772 1.00 0.00 C ATOM 19 CD ARG A 2 0.587 6.614 -5.590 1.00 0.00 C ATOM 20 NE ARG A 2 1.656 6.297 -4.634 1.00 0.00 N ATOM 21 CZ ARG A 2 2.082 7.091 -3.638 1.00 0.00 C ATOM 22 NH1 ARG A 2 1.631 8.344 -3.508 1.00 0.00 N ATOM 23 NH2 ARG A 2 2.980 6.621 -2.767 1.00 0.00 N ATOM 0 H ARG A 2 3.937 8.258 -8.680 1.00 0.00 H new ATOM 0 HA ARG A 2 3.396 7.824 -5.885 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.284 7.123 -8.519 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.239 5.772 -7.404 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.311 8.471 -6.419 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.260 7.573 -7.496 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.213 7.141 -5.070 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.161 5.686 -5.971 1.00 0.00 H new ATOM 0 HE ARG A 2 2.116 5.392 -4.736 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.951 8.713 -4.173 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.967 8.930 -2.744 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.334 5.669 -2.863 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.311 7.214 -2.006 1.00 0.00 H new ATOM 37 N CYS A 3 4.937 5.991 -5.267 1.00 0.00 N ATOM 38 CA CYS A 3 5.630 4.799 -4.795 1.00 0.00 C ATOM 39 C CYS A 3 4.679 3.599 -4.795 1.00 0.00 C ATOM 40 O CYS A 3 3.513 3.727 -4.416 1.00 0.00 O ATOM 41 CB CYS A 3 6.171 5.042 -3.386 1.00 0.00 C ATOM 42 SG CYS A 3 6.894 3.596 -2.568 1.00 0.00 S ATOM 0 H CYS A 3 4.777 6.688 -4.539 1.00 0.00 H new ATOM 0 HA CYS A 3 6.462 4.583 -5.465 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.927 5.825 -3.436 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.360 5.421 -2.765 1.00 0.00 H new ATOM 0 HG CYS A 3 7.154 3.884 -1.327 1.00 0.00 H new ATOM 47 N LYS A 4 5.201 2.435 -5.204 1.00 0.00 N ATOM 48 CA LYS A 4 4.468 1.180 -5.317 1.00 0.00 C ATOM 49 C LYS A 4 4.255 0.518 -3.952 1.00 0.00 C ATOM 50 O LYS A 4 3.215 -0.097 -3.725 1.00 0.00 O ATOM 51 CB LYS A 4 5.229 0.237 -6.256 1.00 0.00 C ATOM 52 CG LYS A 4 5.251 0.762 -7.697 1.00 0.00 C ATOM 53 CD LYS A 4 6.045 -0.186 -8.604 1.00 0.00 C ATOM 54 CE LYS A 4 6.125 0.329 -10.047 1.00 0.00 C ATOM 55 NZ LYS A 4 4.804 0.371 -10.700 1.00 0.00 N ATOM 0 H LYS A 4 6.181 2.345 -5.473 1.00 0.00 H new ATOM 0 HA LYS A 4 3.480 1.394 -5.726 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.251 0.115 -5.898 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.764 -0.749 -6.236 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.231 0.861 -8.069 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.697 1.756 -7.721 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.053 -0.308 -8.207 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.578 -1.171 -8.596 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.561 1.328 -10.050 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.792 -0.312 -10.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.920 0.627 -11.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.353 -0.564 -10.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.206 1.079 -10.228 1.00 0.00 H new ATOM 69 N VAL A 5 5.241 0.630 -3.057 1.00 0.00 N ATOM 70 CA VAL A 5 5.229 -0.011 -1.745 1.00 0.00 C ATOM 71 C VAL A 5 4.042 0.499 -0.928 1.00 0.00 C ATOM 72 O VAL A 5 3.105 -0.253 -0.668 1.00 0.00 O ATOM 73 CB VAL A 5 6.564 0.219 -1.017 1.00 0.00 C ATOM 74 CG1 VAL A 5 6.574 -0.437 0.371 1.00 0.00 C ATOM 75 CG2 VAL A 5 7.737 -0.339 -1.826 1.00 0.00 C ATOM 0 H VAL A 5 6.083 1.179 -3.230 1.00 0.00 H new ATOM 0 HA VAL A 5 5.113 -1.087 -1.873 1.00 0.00 H new ATOM 0 HB VAL A 5 6.673 1.298 -0.905 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.534 -0.252 0.854 1.00 0.00 H new ATOM 0 HG12 VAL A 5 5.774 -0.014 0.979 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.421 -1.511 0.267 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.668 -0.162 -1.287 1.00 0.00 H new ATOM 0 HG22 VAL A 5 7.601 -1.410 -1.973 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.779 0.158 -2.795 1.00 0.00 H new ATOM 85 N CYS A 6 4.090 1.771 -0.517 1.00 0.00 N ATOM 86 CA CYS A 6 3.139 2.334 0.431 1.00 0.00 C ATOM 87 C CYS A 6 1.812 2.676 -0.251 1.00 0.00 C ATOM 88 O CYS A 6 0.755 2.440 0.329 1.00 0.00 O ATOM 89 CB CYS A 6 3.742 3.545 1.155 1.00 0.00 C ATOM 90 SG CYS A 6 4.450 4.859 0.126 1.00 0.00 S ATOM 0 H CYS A 6 4.794 2.436 -0.837 1.00 0.00 H new ATOM 0 HA CYS A 6 2.923 1.578 1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.965 3.987 1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.522 3.184 1.825 1.00 0.00 H new ATOM 0 HG CYS A 6 5.275 4.340 -0.734 1.00 0.00 H new ATOM 95 N ARG A 7 1.869 3.232 -1.470 1.00 0.00 N ATOM 96 CA ARG A 7 0.724 3.811 -2.172 1.00 0.00 C ATOM 97 C ARG A 7 0.028 4.875 -1.314 1.00 0.00 C ATOM 98 O ARG A 7 -1.199 4.956 -1.291 1.00 0.00 O ATOM 99 CB ARG A 7 -0.241 2.716 -2.654 1.00 0.00 C ATOM 100 CG ARG A 7 0.432 1.760 -3.651 1.00 0.00 C ATOM 101 CD ARG A 7 0.018 0.305 -3.411 1.00 0.00 C ATOM 102 NE ARG A 7 0.542 -0.187 -2.126 1.00 0.00 N ATOM 103 CZ ARG A 7 -0.164 -0.488 -1.020 1.00 0.00 C ATOM 104 NH1 ARG A 7 -1.503 -0.405 -0.991 1.00 0.00 N ATOM 105 NH2 ARG A 7 0.490 -0.872 0.082 1.00 0.00 N ATOM 0 H ARG A 7 2.736 3.291 -2.004 1.00 0.00 H new ATOM 0 HA ARG A 7 1.091 4.320 -3.063 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.605 2.150 -1.797 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.110 3.178 -3.123 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.168 2.050 -4.668 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.515 1.849 -3.565 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.069 0.226 -3.419 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.389 -0.321 -4.223 1.00 0.00 H new ATOM 0 HE ARG A 7 1.552 -0.314 -2.067 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.014 -0.107 -1.822 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.010 -0.640 -0.138 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.508 -0.933 0.076 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.029 -1.104 0.929 1.00 0.00 H new ATOM 119 N LYS A 8 0.827 5.692 -0.615 1.00 0.00 N ATOM 120 CA LYS A 8 0.375 6.746 0.279 1.00 0.00 C ATOM 121 C LYS A 8 0.871 8.079 -0.274 1.00 0.00 C ATOM 122 O LYS A 8 2.068 8.237 -0.511 1.00 0.00 O ATOM 123 CB LYS A 8 0.907 6.463 1.691 1.00 0.00 C ATOM 124 CG LYS A 8 0.472 7.520 2.720 1.00 0.00 C ATOM 125 CD LYS A 8 1.540 8.591 2.991 1.00 0.00 C ATOM 126 CE LYS A 8 2.667 8.065 3.889 1.00 0.00 C ATOM 127 NZ LYS A 8 3.676 9.107 4.145 1.00 0.00 N ATOM 0 H LYS A 8 1.844 5.628 -0.664 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.712 6.785 0.343 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.558 5.483 2.015 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.996 6.419 1.661 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.437 8.007 2.366 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.223 7.022 3.657 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.960 8.932 2.045 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.074 9.456 3.463 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.250 7.719 4.835 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.141 7.205 3.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.497 8.685 4.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.979 9.526 3.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.265 9.847 4.750 1.00 0.00 H new ATOM 141 N LYS A 9 -0.050 9.027 -0.487 1.00 0.00 N ATOM 142 CA LYS A 9 0.289 10.402 -0.817 1.00 0.00 C ATOM 143 C LYS A 9 0.906 11.079 0.406 1.00 0.00 C ATOM 144 O LYS A 9 0.228 11.272 1.413 1.00 0.00 O ATOM 145 CB LYS A 9 -0.959 11.144 -1.318 1.00 0.00 C ATOM 146 CG LYS A 9 -0.706 12.631 -1.621 1.00 0.00 C ATOM 147 CD LYS A 9 0.448 12.913 -2.598 1.00 0.00 C ATOM 148 CE LYS A 9 0.294 12.234 -3.965 1.00 0.00 C ATOM 149 NZ LYS A 9 -0.932 12.664 -4.660 1.00 0.00 N ATOM 0 H LYS A 9 -1.054 8.853 -0.433 1.00 0.00 H new ATOM 0 HA LYS A 9 1.025 10.424 -1.621 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.326 10.654 -2.220 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.746 11.062 -0.569 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.620 13.063 -2.029 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.501 13.147 -0.683 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.529 13.990 -2.747 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.382 12.583 -2.144 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.161 12.464 -4.584 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.275 11.152 -3.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.997 12.182 -5.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.762 12.422 -4.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.903 13.693 -4.810 1.00 0.00 H new ATOM 163 N GLY A 10 2.190 11.437 0.313 1.00 0.00 N ATOM 164 CA GLY A 10 2.847 12.275 1.299 1.00 0.00 C ATOM 165 C GLY A 10 4.146 12.829 0.724 1.00 0.00 C ATOM 166 O GLY A 10 4.158 13.919 0.157 1.00 0.00 O ATOM 0 H GLY A 10 2.798 11.149 -0.454 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.189 13.094 1.590 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.055 11.698 2.200 1.00 0.00 H new ATOM 170 N GLU A 11 5.233 12.067 0.873 1.00 0.00 N ATOM 171 CA GLU A 11 6.596 12.500 0.590 1.00 0.00 C ATOM 172 C GLU A 11 7.003 12.121 -0.840 1.00 0.00 C ATOM 173 O GLU A 11 8.141 11.720 -1.082 1.00 0.00 O ATOM 174 CB GLU A 11 7.563 11.959 1.667 1.00 0.00 C ATOM 175 CG GLU A 11 7.583 10.429 1.829 1.00 0.00 C ATOM 176 CD GLU A 11 6.389 9.867 2.595 1.00 0.00 C ATOM 177 OE1 GLU A 11 6.446 9.876 3.842 1.00 0.00 O ATOM 178 OE2 GLU A 11 5.417 9.449 1.924 1.00 0.00 O ATOM 0 H GLU A 11 5.183 11.104 1.204 1.00 0.00 H new ATOM 0 HA GLU A 11 6.649 13.588 0.640 1.00 0.00 H new ATOM 0 HB2 GLU A 11 8.572 12.295 1.427 1.00 0.00 H new ATOM 0 HB3 GLU A 11 7.298 12.405 2.626 1.00 0.00 H new ATOM 0 HG2 GLU A 11 7.615 9.970 0.841 1.00 0.00 H new ATOM 0 HG3 GLU A 11 8.499 10.141 2.344 1.00 0.00 H new ATOM 185 N ASP A 12 6.079 12.266 -1.800 1.00 0.00 N ATOM 186 CA ASP A 12 6.229 11.759 -3.160 1.00 0.00 C ATOM 187 C ASP A 12 6.956 12.777 -4.044 1.00 0.00 C ATOM 188 O ASP A 12 6.465 13.146 -5.110 1.00 0.00 O ATOM 189 CB ASP A 12 4.851 11.382 -3.719 1.00 0.00 C ATOM 190 CG ASP A 12 4.255 10.187 -2.987 1.00 0.00 C ATOM 191 OD1 ASP A 12 4.624 9.050 -3.348 1.00 0.00 O ATOM 192 OD2 ASP A 12 3.427 10.426 -2.083 1.00 0.00 O ATOM 0 H ASP A 12 5.194 12.748 -1.645 1.00 0.00 H new ATOM 0 HA ASP A 12 6.846 10.861 -3.149 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.177 12.235 -3.633 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.939 11.152 -4.781 1.00 0.00 H new ATOM 197 N ASP A 13 8.147 13.199 -3.605 1.00 0.00 N ATOM 198 CA ASP A 13 8.889 14.307 -4.185 1.00 0.00 C ATOM 199 C ASP A 13 9.870 13.793 -5.240 1.00 0.00 C ATOM 200 O ASP A 13 9.615 13.915 -6.437 1.00 0.00 O ATOM 201 CB ASP A 13 9.579 15.091 -3.061 1.00 0.00 C ATOM 202 CG ASP A 13 10.460 16.214 -3.603 1.00 0.00 C ATOM 203 OD1 ASP A 13 9.895 17.116 -4.258 1.00 0.00 O ATOM 204 OD2 ASP A 13 11.683 16.146 -3.356 1.00 0.00 O ATOM 0 H ASP A 13 8.627 12.764 -2.817 1.00 0.00 H new ATOM 0 HA ASP A 13 8.213 14.990 -4.699 1.00 0.00 H new ATOM 0 HB2 ASP A 13 8.824 15.511 -2.396 1.00 0.00 H new ATOM 0 HB3 ASP A 13 10.186 14.410 -2.464 1.00 0.00 H new ATOM 209 N LYS A 14 10.981 13.207 -4.783 1.00 0.00 N ATOM 210 CA LYS A 14 12.130 12.845 -5.596 1.00 0.00 C ATOM 211 C LYS A 14 12.429 11.364 -5.356 1.00 0.00 C ATOM 212 O LYS A 14 13.346 11.003 -4.622 1.00 0.00 O ATOM 213 CB LYS A 14 13.300 13.778 -5.259 1.00 0.00 C ATOM 214 CG LYS A 14 14.479 13.582 -6.218 1.00 0.00 C ATOM 215 CD LYS A 14 15.619 14.539 -5.857 1.00 0.00 C ATOM 216 CE LYS A 14 16.806 14.313 -6.795 1.00 0.00 C ATOM 217 NZ LYS A 14 17.988 15.080 -6.372 1.00 0.00 N ATOM 0 H LYS A 14 11.102 12.966 -3.799 1.00 0.00 H new ATOM 0 HA LYS A 14 11.939 12.971 -6.662 1.00 0.00 H new ATOM 0 HB2 LYS A 14 12.963 14.814 -5.304 1.00 0.00 H new ATOM 0 HB3 LYS A 14 13.629 13.594 -4.236 1.00 0.00 H new ATOM 0 HG2 LYS A 14 14.830 12.551 -6.168 1.00 0.00 H new ATOM 0 HG3 LYS A 14 14.156 13.760 -7.244 1.00 0.00 H new ATOM 0 HD2 LYS A 14 15.276 15.571 -5.932 1.00 0.00 H new ATOM 0 HD3 LYS A 14 15.926 14.379 -4.823 1.00 0.00 H new ATOM 0 HE2 LYS A 14 17.052 13.251 -6.822 1.00 0.00 H new ATOM 0 HE3 LYS A 14 16.529 14.602 -7.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 18.767 14.915 -7.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 17.756 16.094 -6.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 18.278 14.775 -5.421 1.00 0.00 H new ATOM 231 N LEU A 15 11.617 10.515 -5.991 1.00 0.00 N ATOM 232 CA LEU A 15 11.570 9.080 -5.752 1.00 0.00 C ATOM 233 C LEU A 15 12.847 8.427 -6.274 1.00 0.00 C ATOM 234 O LEU A 15 13.379 8.833 -7.307 1.00 0.00 O ATOM 235 CB LEU A 15 10.362 8.469 -6.481 1.00 0.00 C ATOM 236 CG LEU A 15 8.989 8.706 -5.831 1.00 0.00 C ATOM 237 CD1 LEU A 15 8.782 7.824 -4.596 1.00 0.00 C ATOM 238 CD2 LEU A 15 8.726 10.172 -5.471 1.00 0.00 C ATOM 0 H LEU A 15 10.957 10.821 -6.706 1.00 0.00 H new ATOM 0 HA LEU A 15 11.479 8.904 -4.680 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.335 8.868 -7.495 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.520 7.394 -6.566 1.00 0.00 H new ATOM 0 HG LEU A 15 8.264 8.426 -6.595 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.800 8.023 -4.167 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.847 6.775 -4.883 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.552 8.046 -3.857 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.739 10.264 -5.017 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.483 10.515 -4.766 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.768 10.782 -6.374 1.00 0.00 H new ATOM 250 N ILE A 16 13.327 7.405 -5.555 1.00 0.00 N ATOM 251 CA ILE A 16 14.391 6.538 -6.029 1.00 0.00 C ATOM 252 C ILE A 16 13.762 5.501 -6.967 1.00 0.00 C ATOM 253 O ILE A 16 13.544 4.345 -6.607 1.00 0.00 O ATOM 254 CB ILE A 16 15.235 5.994 -4.855 1.00 0.00 C ATOM 255 CG1 ILE A 16 16.271 4.972 -5.345 1.00 0.00 C ATOM 256 CG2 ILE A 16 14.424 5.418 -3.686 1.00 0.00 C ATOM 257 CD1 ILE A 16 17.504 4.939 -4.439 1.00 0.00 C ATOM 0 H ILE A 16 12.981 7.163 -4.626 1.00 0.00 H new ATOM 0 HA ILE A 16 15.133 7.075 -6.620 1.00 0.00 H new ATOM 0 HB ILE A 16 15.744 6.870 -4.451 1.00 0.00 H new ATOM 0 HG12 ILE A 16 15.817 3.981 -5.379 1.00 0.00 H new ATOM 0 HG13 ILE A 16 16.573 5.219 -6.363 1.00 0.00 H new ATOM 0 HG21 ILE A 16 15.104 5.062 -2.912 1.00 0.00 H new ATOM 0 HG22 ILE A 16 13.779 6.194 -3.273 1.00 0.00 H new ATOM 0 HG23 ILE A 16 13.812 4.589 -4.041 1.00 0.00 H new ATOM 0 HD11 ILE A 16 18.214 4.204 -4.818 1.00 0.00 H new ATOM 0 HD12 ILE A 16 17.972 5.923 -4.426 1.00 0.00 H new ATOM 0 HD13 ILE A 16 17.205 4.666 -3.427 1.00 0.00 H new ATOM 269 N LEU A 17 13.465 5.956 -8.190 1.00 0.00 N ATOM 270 CA LEU A 17 13.045 5.133 -9.313 1.00 0.00 C ATOM 271 C LEU A 17 14.231 4.285 -9.765 1.00 0.00 C ATOM 272 O LEU A 17 15.246 4.824 -10.202 1.00 0.00 O ATOM 273 CB LEU A 17 12.576 6.047 -10.456 1.00 0.00 C ATOM 274 CG LEU A 17 11.180 6.637 -10.200 1.00 0.00 C ATOM 275 CD1 LEU A 17 11.035 7.988 -10.909 1.00 0.00 C ATOM 276 CD2 LEU A 17 10.096 5.682 -10.718 1.00 0.00 C ATOM 0 H LEU A 17 13.515 6.947 -8.426 1.00 0.00 H new ATOM 0 HA LEU A 17 12.223 4.479 -9.024 1.00 0.00 H new ATOM 0 HB2 LEU A 17 13.292 6.858 -10.586 1.00 0.00 H new ATOM 0 HB3 LEU A 17 12.563 5.481 -11.388 1.00 0.00 H new ATOM 0 HG LEU A 17 11.061 6.776 -9.125 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.041 8.394 -10.719 1.00 0.00 H new ATOM 0 HD12 LEU A 17 11.788 8.680 -10.531 1.00 0.00 H new ATOM 0 HD13 LEU A 17 11.172 7.852 -11.982 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.112 6.112 -10.530 1.00 0.00 H new ATOM 0 HD22 LEU A 17 10.227 5.530 -11.789 1.00 0.00 H new ATOM 0 HD23 LEU A 17 10.178 4.725 -10.203 1.00 0.00 H new ATOM 288 N CYS A 18 14.100 2.959 -9.650 1.00 0.00 N ATOM 289 CA CYS A 18 15.213 2.040 -9.831 1.00 0.00 C ATOM 290 C CYS A 18 15.656 1.983 -11.298 1.00 0.00 C ATOM 291 O CYS A 18 14.827 1.821 -12.189 1.00 0.00 O ATOM 292 CB CYS A 18 14.821 0.656 -9.311 1.00 0.00 C ATOM 293 SG CYS A 18 16.067 -0.614 -9.612 1.00 0.00 S ATOM 0 H CYS A 18 13.217 2.499 -9.429 1.00 0.00 H new ATOM 0 HA CYS A 18 16.067 2.401 -9.257 1.00 0.00 H new ATOM 0 HB2 CYS A 18 14.633 0.721 -8.239 1.00 0.00 H new ATOM 0 HB3 CYS A 18 13.886 0.353 -9.781 1.00 0.00 H new ATOM 0 HG CYS A 18 15.483 -1.718 -9.972 1.00 0.00 H new ATOM 298 N ASP A 19 16.967 2.085 -11.541 1.00 0.00 N ATOM 299 CA ASP A 19 17.574 2.031 -12.866 1.00 0.00 C ATOM 300 C ASP A 19 17.175 0.750 -13.595 1.00 0.00 C ATOM 301 O ASP A 19 16.697 0.791 -14.727 1.00 0.00 O ATOM 302 CB ASP A 19 19.107 2.087 -12.745 1.00 0.00 C ATOM 303 CG ASP A 19 19.625 3.375 -12.112 1.00 0.00 C ATOM 304 OD1 ASP A 19 19.104 4.445 -12.494 1.00 0.00 O ATOM 305 OD2 ASP A 19 20.546 3.267 -11.270 1.00 0.00 O ATOM 0 H ASP A 19 17.652 2.211 -10.795 1.00 0.00 H new ATOM 0 HA ASP A 19 17.217 2.888 -13.437 1.00 0.00 H new ATOM 0 HB2 ASP A 19 19.447 1.238 -12.151 1.00 0.00 H new ATOM 0 HB3 ASP A 19 19.545 1.978 -13.737 1.00 0.00 H new ATOM 310 N GLU A 20 17.382 -0.382 -12.921 1.00 0.00 N ATOM 311 CA GLU A 20 17.285 -1.711 -13.495 1.00 0.00 C ATOM 312 C GLU A 20 15.851 -2.040 -13.915 1.00 0.00 C ATOM 313 O GLU A 20 15.599 -2.315 -15.087 1.00 0.00 O ATOM 314 CB GLU A 20 17.839 -2.716 -12.469 1.00 0.00 C ATOM 315 CG GLU A 20 17.802 -4.173 -12.945 1.00 0.00 C ATOM 316 CD GLU A 20 18.666 -4.395 -14.182 1.00 0.00 C ATOM 317 OE1 GLU A 20 19.899 -4.245 -14.046 1.00 0.00 O ATOM 318 OE2 GLU A 20 18.079 -4.710 -15.239 1.00 0.00 O ATOM 0 H GLU A 20 17.629 -0.392 -11.931 1.00 0.00 H new ATOM 0 HA GLU A 20 17.877 -1.767 -14.408 1.00 0.00 H new ATOM 0 HB2 GLU A 20 18.868 -2.448 -12.231 1.00 0.00 H new ATOM 0 HB3 GLU A 20 17.266 -2.631 -11.546 1.00 0.00 H new ATOM 0 HG2 GLU A 20 18.145 -4.825 -12.142 1.00 0.00 H new ATOM 0 HG3 GLU A 20 16.773 -4.455 -13.167 1.00 0.00 H new ATOM 325 N CYS A 21 14.918 -2.006 -12.955 1.00 0.00 N ATOM 326 CA CYS A 21 13.559 -2.516 -13.111 1.00 0.00 C ATOM 327 C CYS A 21 12.460 -1.464 -12.904 1.00 0.00 C ATOM 328 O CYS A 21 11.286 -1.828 -12.874 1.00 0.00 O ATOM 329 CB CYS A 21 13.402 -3.716 -12.170 1.00 0.00 C ATOM 330 SG CYS A 21 13.818 -3.385 -10.435 1.00 0.00 S ATOM 0 H CYS A 21 15.095 -1.614 -12.030 1.00 0.00 H new ATOM 0 HA CYS A 21 13.422 -2.821 -14.148 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.371 -4.067 -12.221 1.00 0.00 H new ATOM 0 HB3 CYS A 21 14.033 -4.528 -12.531 1.00 0.00 H new ATOM 0 HG CYS A 21 15.057 -3.712 -10.216 1.00 0.00 H new ATOM 335 N ASN A 22 12.817 -0.178 -12.770 1.00 0.00 N ATOM 336 CA ASN A 22 11.885 0.950 -12.784 1.00 0.00 C ATOM 337 C ASN A 22 10.726 0.781 -11.796 1.00 0.00 C ATOM 338 O ASN A 22 9.567 1.038 -12.120 1.00 0.00 O ATOM 339 CB ASN A 22 11.432 1.226 -14.226 1.00 0.00 C ATOM 340 CG ASN A 22 10.736 2.579 -14.368 1.00 0.00 C ATOM 341 OD1 ASN A 22 9.555 2.644 -14.700 1.00 0.00 O ATOM 342 ND2 ASN A 22 11.468 3.668 -14.119 1.00 0.00 N ATOM 0 H ASN A 22 13.788 0.109 -12.646 1.00 0.00 H new ATOM 0 HA ASN A 22 12.408 1.836 -12.425 1.00 0.00 H new ATOM 0 HB2 ASN A 22 12.297 1.194 -14.888 1.00 0.00 H new ATOM 0 HB3 ASN A 22 10.754 0.436 -14.549 1.00 0.00 H new ATOM 0 HD21 ASN A 22 11.049 4.594 -14.202 1.00 0.00 H new ATOM 0 HD22 ASN A 22 12.446 3.573 -13.846 1.00 0.00 H new ATOM 349 N LYS A 23 11.054 0.358 -10.572 1.00 0.00 N ATOM 350 CA LYS A 23 10.144 0.336 -9.448 1.00 0.00 C ATOM 351 C LYS A 23 10.267 1.664 -8.703 1.00 0.00 C ATOM 352 O LYS A 23 11.364 2.055 -8.306 1.00 0.00 O ATOM 353 CB LYS A 23 10.493 -0.849 -8.546 1.00 0.00 C ATOM 354 CG LYS A 23 10.281 -2.186 -9.267 1.00 0.00 C ATOM 355 CD LYS A 23 10.571 -3.361 -8.328 1.00 0.00 C ATOM 356 CE LYS A 23 10.366 -4.692 -9.060 1.00 0.00 C ATOM 357 NZ LYS A 23 10.663 -5.843 -8.188 1.00 0.00 N ATOM 0 H LYS A 23 11.986 0.015 -10.341 1.00 0.00 H new ATOM 0 HA LYS A 23 9.112 0.215 -9.778 1.00 0.00 H new ATOM 0 HB2 LYS A 23 11.531 -0.769 -8.224 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.877 -0.817 -7.647 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.256 -2.250 -9.631 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.933 -2.242 -10.139 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.594 -3.296 -7.958 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.915 -3.311 -7.459 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.337 -4.759 -9.413 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.008 -4.726 -9.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.514 -6.726 -8.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.652 -5.792 -7.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.033 -5.824 -7.361 1.00 0.00 H new ATOM 371 N ALA A 24 9.135 2.356 -8.532 1.00 0.00 N ATOM 372 CA ALA A 24 9.048 3.573 -7.745 1.00 0.00 C ATOM 373 C ALA A 24 9.109 3.226 -6.258 1.00 0.00 C ATOM 374 O ALA A 24 8.229 2.546 -5.731 1.00 0.00 O ATOM 375 CB ALA A 24 7.768 4.334 -8.102 1.00 0.00 C ATOM 0 H ALA A 24 8.246 2.075 -8.946 1.00 0.00 H new ATOM 0 HA ALA A 24 9.892 4.225 -7.972 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.709 5.246 -7.508 1.00 0.00 H new ATOM 0 HB2 ALA A 24 7.781 4.591 -9.161 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.901 3.707 -7.891 1.00 0.00 H new ATOM 381 N PHE A 25 10.189 3.665 -5.606 1.00 0.00 N ATOM 382 CA PHE A 25 10.416 3.524 -4.178 1.00 0.00 C ATOM 383 C PHE A 25 10.772 4.884 -3.583 1.00 0.00 C ATOM 384 O PHE A 25 11.387 5.714 -4.248 1.00 0.00 O ATOM 385 CB PHE A 25 11.582 2.553 -3.929 1.00 0.00 C ATOM 386 CG PHE A 25 11.196 1.095 -3.774 1.00 0.00 C ATOM 387 CD1 PHE A 25 10.836 0.328 -4.898 1.00 0.00 C ATOM 388 CD2 PHE A 25 11.251 0.486 -2.504 1.00 0.00 C ATOM 389 CE1 PHE A 25 10.507 -1.031 -4.748 1.00 0.00 C ATOM 390 CE2 PHE A 25 10.933 -0.875 -2.360 1.00 0.00 C ATOM 391 CZ PHE A 25 10.546 -1.630 -3.479 1.00 0.00 C ATOM 0 H PHE A 25 10.953 4.145 -6.082 1.00 0.00 H new ATOM 0 HA PHE A 25 9.510 3.138 -3.710 1.00 0.00 H new ATOM 0 HB2 PHE A 25 12.286 2.638 -4.757 1.00 0.00 H new ATOM 0 HB3 PHE A 25 12.109 2.869 -3.029 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.812 0.784 -5.877 1.00 0.00 H new ATOM 0 HD2 PHE A 25 11.538 1.067 -1.640 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.224 -1.615 -5.611 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.986 -1.341 -1.387 1.00 0.00 H new ATOM 0 HZ PHE A 25 10.279 -2.670 -3.363 1.00 0.00 H new ATOM 401 N HIS A 26 10.353 5.113 -2.332 1.00 0.00 N ATOM 402 CA HIS A 26 10.835 6.234 -1.541 1.00 0.00 C ATOM 403 C HIS A 26 12.147 5.780 -0.901 1.00 0.00 C ATOM 404 O HIS A 26 12.424 4.581 -0.824 1.00 0.00 O ATOM 405 CB HIS A 26 9.851 6.595 -0.425 1.00 0.00 C ATOM 406 CG HIS A 26 8.563 7.228 -0.875 1.00 0.00 C ATOM 407 ND1 HIS A 26 7.317 6.605 -0.863 1.00 0.00 N ATOM 408 CD2 HIS A 26 8.413 8.538 -1.222 1.00 0.00 C ATOM 409 CE1 HIS A 26 6.437 7.564 -1.185 1.00 0.00 C ATOM 410 NE2 HIS A 26 7.065 8.730 -1.408 1.00 0.00 N ATOM 0 H HIS A 26 9.674 4.525 -1.849 1.00 0.00 H new ATOM 0 HA HIS A 26 10.957 7.111 -2.177 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.614 5.689 0.133 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.347 7.276 0.267 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.195 9.275 -1.329 1.00 0.00 H new ATOM 0 HE1 HIS A 26 5.369 7.419 -1.255 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.618 9.608 -1.671 1.00 0.00 H new ATOM 418 N LEU A 27 12.941 6.731 -0.406 1.00 0.00 N ATOM 419 CA LEU A 27 14.099 6.413 0.415 1.00 0.00 C ATOM 420 C LEU A 27 13.663 5.594 1.628 1.00 0.00 C ATOM 421 O LEU A 27 14.193 4.513 1.852 1.00 0.00 O ATOM 422 CB LEU A 27 14.831 7.689 0.837 1.00 0.00 C ATOM 423 CG LEU A 27 15.260 8.575 -0.343 1.00 0.00 C ATOM 424 CD1 LEU A 27 15.907 9.836 0.230 1.00 0.00 C ATOM 425 CD2 LEU A 27 16.247 7.869 -1.281 1.00 0.00 C ATOM 0 H LEU A 27 12.798 7.729 -0.563 1.00 0.00 H new ATOM 0 HA LEU A 27 14.798 5.815 -0.171 1.00 0.00 H new ATOM 0 HB2 LEU A 27 14.184 8.267 1.497 1.00 0.00 H new ATOM 0 HB3 LEU A 27 15.714 7.416 1.415 1.00 0.00 H new ATOM 0 HG LEU A 27 14.378 8.812 -0.938 1.00 0.00 H new ATOM 0 HD11 LEU A 27 16.223 10.486 -0.586 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.186 10.363 0.855 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.774 9.560 0.830 1.00 0.00 H new ATOM 0 HD21 LEU A 27 16.517 8.540 -2.097 1.00 0.00 H new ATOM 0 HD22 LEU A 27 17.144 7.594 -0.726 1.00 0.00 H new ATOM 0 HD23 LEU A 27 15.783 6.971 -1.688 1.00 0.00 H new ATOM 437 N PHE A 28 12.659 6.084 2.364 1.00 0.00 N ATOM 438 CA PHE A 28 12.109 5.426 3.543 1.00 0.00 C ATOM 439 C PHE A 28 11.697 3.979 3.239 1.00 0.00 C ATOM 440 O PHE A 28 12.053 3.068 3.983 1.00 0.00 O ATOM 441 CB PHE A 28 10.919 6.231 4.076 1.00 0.00 C ATOM 442 CG PHE A 28 11.192 7.713 4.268 1.00 0.00 C ATOM 443 CD1 PHE A 28 11.876 8.171 5.411 1.00 0.00 C ATOM 444 CD2 PHE A 28 10.792 8.635 3.281 1.00 0.00 C ATOM 445 CE1 PHE A 28 12.117 9.546 5.585 1.00 0.00 C ATOM 446 CE2 PHE A 28 11.062 10.005 3.442 1.00 0.00 C ATOM 447 CZ PHE A 28 11.693 10.465 4.609 1.00 0.00 C ATOM 0 H PHE A 28 12.200 6.969 2.147 1.00 0.00 H new ATOM 0 HA PHE A 28 12.884 5.387 4.308 1.00 0.00 H new ATOM 0 HB2 PHE A 28 10.082 6.116 3.388 1.00 0.00 H new ATOM 0 HB3 PHE A 28 10.608 5.806 5.030 1.00 0.00 H new ATOM 0 HD1 PHE A 28 12.216 7.466 6.155 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.276 8.288 2.398 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.628 9.896 6.469 1.00 0.00 H new ATOM 0 HE2 PHE A 28 10.784 10.704 2.667 1.00 0.00 H new ATOM 0 HZ PHE A 28 11.852 11.523 4.757 1.00 0.00 H new ATOM 457 N CYS A 29 10.954 3.778 2.142 1.00 0.00 N ATOM 458 CA CYS A 29 10.447 2.475 1.726 1.00 0.00 C ATOM 459 C CYS A 29 11.578 1.529 1.309 1.00 0.00 C ATOM 460 O CYS A 29 11.447 0.319 1.482 1.00 0.00 O ATOM 461 CB CYS A 29 9.435 2.651 0.591 1.00 0.00 C ATOM 462 SG CYS A 29 7.974 3.629 1.033 1.00 0.00 S ATOM 0 H CYS A 29 10.687 4.534 1.511 1.00 0.00 H new ATOM 0 HA CYS A 29 9.949 2.017 2.580 1.00 0.00 H new ATOM 0 HB2 CYS A 29 9.934 3.127 -0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 29 9.110 1.666 0.255 1.00 0.00 H new ATOM 0 HG CYS A 29 7.916 4.687 0.279 1.00 0.00 H new ATOM 467 N LEU A 30 12.676 2.067 0.758 1.00 0.00 N ATOM 468 CA LEU A 30 13.897 1.305 0.527 1.00 0.00 C ATOM 469 C LEU A 30 14.455 0.876 1.888 1.00 0.00 C ATOM 470 O LEU A 30 14.405 -0.304 2.231 1.00 0.00 O ATOM 471 CB LEU A 30 14.863 2.137 -0.336 1.00 0.00 C ATOM 472 CG LEU A 30 15.993 1.344 -1.008 1.00 0.00 C ATOM 473 CD1 LEU A 30 16.706 2.269 -1.998 1.00 0.00 C ATOM 474 CD2 LEU A 30 17.012 0.772 -0.016 1.00 0.00 C ATOM 0 H LEU A 30 12.736 3.042 0.463 1.00 0.00 H new ATOM 0 HA LEU A 30 13.717 0.392 -0.040 1.00 0.00 H new ATOM 0 HB2 LEU A 30 14.287 2.644 -1.110 1.00 0.00 H new ATOM 0 HB3 LEU A 30 15.307 2.911 0.289 1.00 0.00 H new ATOM 0 HG LEU A 30 15.541 0.488 -1.510 1.00 0.00 H new ATOM 0 HD11 LEU A 30 17.514 1.725 -2.487 1.00 0.00 H new ATOM 0 HD12 LEU A 30 15.995 2.616 -2.748 1.00 0.00 H new ATOM 0 HD13 LEU A 30 17.117 3.126 -1.464 1.00 0.00 H new ATOM 0 HD21 LEU A 30 17.781 0.224 -0.560 1.00 0.00 H new ATOM 0 HD22 LEU A 30 17.473 1.587 0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 30 16.507 0.098 0.676 1.00 0.00 H new ATOM 486 N ARG A 31 14.964 1.843 2.658 1.00 0.00 N ATOM 487 CA ARG A 31 15.340 1.706 4.062 1.00 0.00 C ATOM 488 C ARG A 31 15.265 3.094 4.711 1.00 0.00 C ATOM 489 O ARG A 31 15.694 4.064 4.087 1.00 0.00 O ATOM 490 CB ARG A 31 16.776 1.178 4.225 1.00 0.00 C ATOM 491 CG ARG A 31 16.952 -0.305 3.872 1.00 0.00 C ATOM 492 CD ARG A 31 18.317 -0.819 4.345 1.00 0.00 C ATOM 493 NE ARG A 31 18.378 -0.881 5.814 1.00 0.00 N ATOM 494 CZ ARG A 31 19.453 -0.642 6.587 1.00 0.00 C ATOM 495 NH1 ARG A 31 20.651 -0.361 6.055 1.00 0.00 N ATOM 496 NH2 ARG A 31 19.318 -0.683 7.919 1.00 0.00 N ATOM 0 H ARG A 31 15.131 2.783 2.300 1.00 0.00 H new ATOM 0 HA ARG A 31 14.660 0.995 4.531 1.00 0.00 H new ATOM 0 HB2 ARG A 31 17.441 1.770 3.596 1.00 0.00 H new ATOM 0 HB3 ARG A 31 17.092 1.333 5.257 1.00 0.00 H new ATOM 0 HG2 ARG A 31 16.158 -0.890 4.335 1.00 0.00 H new ATOM 0 HG3 ARG A 31 16.861 -0.440 2.794 1.00 0.00 H new ATOM 0 HD2 ARG A 31 18.501 -1.809 3.928 1.00 0.00 H new ATOM 0 HD3 ARG A 31 19.105 -0.165 3.972 1.00 0.00 H new ATOM 0 HE ARG A 31 17.515 -1.131 6.297 1.00 0.00 H new ATOM 0 HH11 ARG A 31 20.763 -0.325 5.042 1.00 0.00 H new ATOM 0 HH12 ARG A 31 21.450 -0.184 6.663 1.00 0.00 H new ATOM 0 HH21 ARG A 31 18.410 -0.893 8.333 1.00 0.00 H new ATOM 0 HH22 ARG A 31 20.123 -0.504 8.519 1.00 0.00 H new ATOM 510 N PRO A 32 14.819 3.215 5.973 1.00 0.00 N ATOM 511 CA PRO A 32 14.916 4.454 6.737 1.00 0.00 C ATOM 512 C PRO A 32 16.336 4.621 7.300 1.00 0.00 C ATOM 513 O PRO A 32 16.526 4.808 8.501 1.00 0.00 O ATOM 514 CB PRO A 32 13.838 4.323 7.818 1.00 0.00 C ATOM 515 CG PRO A 32 13.844 2.823 8.107 1.00 0.00 C ATOM 516 CD PRO A 32 14.083 2.212 6.725 1.00 0.00 C ATOM 0 HA PRO A 32 14.749 5.351 6.141 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.079 4.909 8.705 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.865 4.665 7.465 1.00 0.00 H new ATOM 0 HG2 PRO A 32 14.630 2.550 8.811 1.00 0.00 H new ATOM 0 HG3 PRO A 32 12.900 2.490 8.538 1.00 0.00 H new ATOM 0 HD2 PRO A 32 14.651 1.284 6.800 1.00 0.00 H new ATOM 0 HD3 PRO A 32 13.140 1.970 6.236 1.00 0.00 H new ATOM 524 N ALA A 33 17.330 4.536 6.408 1.00 0.00 N ATOM 525 CA ALA A 33 18.731 4.858 6.632 1.00 0.00 C ATOM 526 C ALA A 33 19.130 5.965 5.662 1.00 0.00 C ATOM 527 O ALA A 33 19.710 6.971 6.056 1.00 0.00 O ATOM 528 CB ALA A 33 19.589 3.608 6.422 1.00 0.00 C ATOM 0 H ALA A 33 17.159 4.220 5.453 1.00 0.00 H new ATOM 0 HA ALA A 33 18.886 5.202 7.655 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.637 3.854 6.591 1.00 0.00 H new ATOM 0 HB2 ALA A 33 19.281 2.833 7.124 1.00 0.00 H new ATOM 0 HB3 ALA A 33 19.461 3.246 5.402 1.00 0.00 H new ATOM 534 N LEU A 34 18.781 5.775 4.385 1.00 0.00 N ATOM 535 CA LEU A 34 18.879 6.803 3.365 1.00 0.00 C ATOM 536 C LEU A 34 17.879 7.911 3.693 1.00 0.00 C ATOM 537 O LEU A 34 16.698 7.638 3.905 1.00 0.00 O ATOM 538 CB LEU A 34 18.562 6.207 1.985 1.00 0.00 C ATOM 539 CG LEU A 34 19.559 5.131 1.524 1.00 0.00 C ATOM 540 CD1 LEU A 34 19.028 4.460 0.253 1.00 0.00 C ATOM 541 CD2 LEU A 34 20.943 5.727 1.235 1.00 0.00 C ATOM 0 H LEU A 34 18.419 4.888 4.035 1.00 0.00 H new ATOM 0 HA LEU A 34 19.891 7.208 3.344 1.00 0.00 H new ATOM 0 HB2 LEU A 34 17.562 5.775 2.009 1.00 0.00 H new ATOM 0 HB3 LEU A 34 18.545 7.011 1.249 1.00 0.00 H new ATOM 0 HG LEU A 34 19.663 4.403 2.328 1.00 0.00 H new ATOM 0 HD11 LEU A 34 19.732 3.696 -0.077 1.00 0.00 H new ATOM 0 HD12 LEU A 34 18.063 3.998 0.462 1.00 0.00 H new ATOM 0 HD13 LEU A 34 18.910 5.208 -0.531 1.00 0.00 H new ATOM 0 HD21 LEU A 34 21.620 4.936 0.912 1.00 0.00 H new ATOM 0 HD22 LEU A 34 20.859 6.477 0.448 1.00 0.00 H new ATOM 0 HD23 LEU A 34 21.335 6.193 2.139 1.00 0.00 H new ATOM 553 N TYR A 35 18.375 9.153 3.750 1.00 0.00 N ATOM 554 CA TYR A 35 17.583 10.364 3.928 1.00 0.00 C ATOM 555 C TYR A 35 17.805 11.313 2.750 1.00 0.00 C ATOM 556 O TYR A 35 16.865 11.970 2.305 1.00 0.00 O ATOM 557 CB TYR A 35 17.920 11.019 5.276 1.00 0.00 C ATOM 558 CG TYR A 35 17.879 10.066 6.461 1.00 0.00 C ATOM 559 CD1 TYR A 35 16.746 9.258 6.679 1.00 0.00 C ATOM 560 CD2 TYR A 35 19.009 9.912 7.287 1.00 0.00 C ATOM 561 CE1 TYR A 35 16.771 8.254 7.662 1.00 0.00 C ATOM 562 CE2 TYR A 35 19.012 8.947 8.309 1.00 0.00 C ATOM 563 CZ TYR A 35 17.908 8.093 8.473 1.00 0.00 C ATOM 564 OH TYR A 35 17.956 7.092 9.399 1.00 0.00 O ATOM 0 H TYR A 35 19.374 9.343 3.670 1.00 0.00 H new ATOM 0 HA TYR A 35 16.523 10.111 3.946 1.00 0.00 H new ATOM 0 HB2 TYR A 35 18.915 11.461 5.214 1.00 0.00 H new ATOM 0 HB3 TYR A 35 17.220 11.835 5.456 1.00 0.00 H new ATOM 0 HD1 TYR A 35 15.855 9.411 6.088 1.00 0.00 H new ATOM 0 HD2 TYR A 35 19.876 10.537 7.135 1.00 0.00 H new ATOM 0 HE1 TYR A 35 15.917 7.606 7.794 1.00 0.00 H new ATOM 0 HE2 TYR A 35 19.863 8.862 8.968 1.00 0.00 H new ATOM 0 HH TYR A 35 17.456 6.317 9.069 1.00 0.00 H new ATOM 574 N GLU A 36 19.038 11.358 2.232 1.00 0.00 N ATOM 575 CA GLU A 36 19.374 12.024 0.983 1.00 0.00 C ATOM 576 C GLU A 36 19.171 11.045 -0.176 1.00 0.00 C ATOM 577 O GLU A 36 19.349 9.838 -0.009 1.00 0.00 O ATOM 578 CB GLU A 36 20.830 12.510 1.018 1.00 0.00 C ATOM 579 CG GLU A 36 21.141 13.386 2.240 1.00 0.00 C ATOM 580 CD GLU A 36 20.210 14.591 2.335 1.00 0.00 C ATOM 581 OE1 GLU A 36 20.357 15.491 1.481 1.00 0.00 O ATOM 582 OE2 GLU A 36 19.364 14.586 3.256 1.00 0.00 O ATOM 0 H GLU A 36 19.841 10.921 2.684 1.00 0.00 H new ATOM 0 HA GLU A 36 18.726 12.890 0.845 1.00 0.00 H new ATOM 0 HB2 GLU A 36 21.495 11.647 1.018 1.00 0.00 H new ATOM 0 HB3 GLU A 36 21.041 13.075 0.110 1.00 0.00 H new ATOM 0 HG2 GLU A 36 21.052 12.787 3.147 1.00 0.00 H new ATOM 0 HG3 GLU A 36 22.174 13.730 2.185 1.00 0.00 H new ATOM 589 N VAL A 37 18.801 11.563 -1.353 1.00 0.00 N ATOM 590 CA VAL A 37 18.738 10.773 -2.575 1.00 0.00 C ATOM 591 C VAL A 37 20.168 10.503 -3.062 1.00 0.00 C ATOM 592 O VAL A 37 20.992 11.418 -3.034 1.00 0.00 O ATOM 593 CB VAL A 37 17.898 11.497 -3.644 1.00 0.00 C ATOM 594 CG1 VAL A 37 17.842 10.699 -4.955 1.00 0.00 C ATOM 595 CG2 VAL A 37 16.460 11.719 -3.156 1.00 0.00 C ATOM 0 H VAL A 37 18.538 12.541 -1.479 1.00 0.00 H new ATOM 0 HA VAL A 37 18.248 9.819 -2.378 1.00 0.00 H new ATOM 0 HB VAL A 37 18.384 12.456 -3.824 1.00 0.00 H new ATOM 0 HG11 VAL A 37 17.241 11.241 -5.685 1.00 0.00 H new ATOM 0 HG12 VAL A 37 18.852 10.566 -5.343 1.00 0.00 H new ATOM 0 HG13 VAL A 37 17.394 9.723 -4.768 1.00 0.00 H new ATOM 0 HG21 VAL A 37 15.888 12.232 -3.929 1.00 0.00 H new ATOM 0 HG22 VAL A 37 15.996 10.756 -2.940 1.00 0.00 H new ATOM 0 HG23 VAL A 37 16.473 12.327 -2.251 1.00 0.00 H new ATOM 605 N PRO A 38 20.489 9.273 -3.501 1.00 0.00 N ATOM 606 CA PRO A 38 21.743 8.993 -4.179 1.00 0.00 C ATOM 607 C PRO A 38 21.630 9.477 -5.623 1.00 0.00 C ATOM 608 O PRO A 38 21.249 8.717 -6.513 1.00 0.00 O ATOM 609 CB PRO A 38 21.942 7.480 -4.073 1.00 0.00 C ATOM 610 CG PRO A 38 20.514 6.946 -4.004 1.00 0.00 C ATOM 611 CD PRO A 38 19.759 8.040 -3.245 1.00 0.00 C ATOM 0 HA PRO A 38 22.602 9.503 -3.743 1.00 0.00 H new ATOM 0 HB2 PRO A 38 22.479 7.083 -4.934 1.00 0.00 H new ATOM 0 HB3 PRO A 38 22.516 7.210 -3.187 1.00 0.00 H new ATOM 0 HG2 PRO A 38 20.097 6.786 -4.998 1.00 0.00 H new ATOM 0 HG3 PRO A 38 20.468 5.990 -3.482 1.00 0.00 H new ATOM 0 HD2 PRO A 38 18.728 8.116 -3.591 1.00 0.00 H new ATOM 0 HD3 PRO A 38 19.722 7.822 -2.178 1.00 0.00 H new ATOM 619 N ASP A 39 21.966 10.752 -5.851 1.00 0.00 N ATOM 620 CA ASP A 39 22.121 11.316 -7.183 1.00 0.00 C ATOM 621 C ASP A 39 23.404 10.790 -7.835 1.00 0.00 C ATOM 622 O ASP A 39 24.362 11.536 -8.040 1.00 0.00 O ATOM 623 CB ASP A 39 22.079 12.850 -7.116 1.00 0.00 C ATOM 624 CG ASP A 39 20.678 13.357 -6.788 1.00 0.00 C ATOM 625 OD1 ASP A 39 20.351 13.432 -5.584 1.00 0.00 O ATOM 626 OD2 ASP A 39 19.947 13.673 -7.752 1.00 0.00 O ATOM 0 H ASP A 39 22.138 11.423 -5.102 1.00 0.00 H new ATOM 0 HA ASP A 39 21.290 11.000 -7.814 1.00 0.00 H new ATOM 0 HB2 ASP A 39 22.781 13.202 -6.360 1.00 0.00 H new ATOM 0 HB3 ASP A 39 22.404 13.266 -8.070 1.00 0.00 H new ATOM 631 N GLY A 40 23.403 9.496 -8.173 1.00 0.00 N ATOM 632 CA GLY A 40 24.500 8.823 -8.847 1.00 0.00 C ATOM 633 C GLY A 40 24.015 7.503 -9.439 1.00 0.00 C ATOM 634 O GLY A 40 24.114 7.292 -10.646 1.00 0.00 O ATOM 0 H GLY A 40 22.615 8.879 -7.977 1.00 0.00 H new ATOM 0 HA2 GLY A 40 24.899 9.460 -9.636 1.00 0.00 H new ATOM 0 HA3 GLY A 40 25.312 8.639 -8.144 1.00 0.00 H new ATOM 638 N GLU A 41 23.481 6.627 -8.581 1.00 0.00 N ATOM 639 CA GLU A 41 22.856 5.367 -8.948 1.00 0.00 C ATOM 640 C GLU A 41 21.595 5.173 -8.106 1.00 0.00 C ATOM 641 O GLU A 41 21.509 5.688 -6.993 1.00 0.00 O ATOM 642 CB GLU A 41 23.847 4.204 -8.785 1.00 0.00 C ATOM 643 CG GLU A 41 24.316 3.956 -7.342 1.00 0.00 C ATOM 644 CD GLU A 41 25.216 5.069 -6.810 1.00 0.00 C ATOM 645 OE1 GLU A 41 26.409 5.063 -7.184 1.00 0.00 O ATOM 646 OE2 GLU A 41 24.692 5.919 -6.057 1.00 0.00 O ATOM 0 H GLU A 41 23.476 6.790 -7.574 1.00 0.00 H new ATOM 0 HA GLU A 41 22.567 5.387 -9.999 1.00 0.00 H new ATOM 0 HB2 GLU A 41 23.382 3.293 -9.163 1.00 0.00 H new ATOM 0 HB3 GLU A 41 24.720 4.399 -9.408 1.00 0.00 H new ATOM 0 HG2 GLU A 41 23.445 3.859 -6.694 1.00 0.00 H new ATOM 0 HG3 GLU A 41 24.853 3.009 -7.298 1.00 0.00 H new ATOM 653 N TRP A 42 20.616 4.442 -8.646 1.00 0.00 N ATOM 654 CA TRP A 42 19.281 4.345 -8.078 1.00 0.00 C ATOM 655 C TRP A 42 18.837 2.885 -8.128 1.00 0.00 C ATOM 656 O TRP A 42 18.537 2.369 -9.199 1.00 0.00 O ATOM 657 CB TRP A 42 18.340 5.263 -8.864 1.00 0.00 C ATOM 658 CG TRP A 42 18.670 6.727 -8.819 1.00 0.00 C ATOM 659 CD1 TRP A 42 18.177 7.619 -7.931 1.00 0.00 C ATOM 660 CD2 TRP A 42 19.549 7.492 -9.700 1.00 0.00 C ATOM 661 NE1 TRP A 42 18.638 8.883 -8.235 1.00 0.00 N ATOM 662 CE2 TRP A 42 19.491 8.865 -9.321 1.00 0.00 C ATOM 663 CE3 TRP A 42 20.381 7.170 -10.795 1.00 0.00 C ATOM 664 CZ2 TRP A 42 20.198 9.866 -10.006 1.00 0.00 C ATOM 665 CZ3 TRP A 42 21.115 8.161 -11.472 1.00 0.00 C ATOM 666 CH2 TRP A 42 21.029 9.506 -11.077 1.00 0.00 C ATOM 0 H TRP A 42 20.736 3.897 -9.500 1.00 0.00 H new ATOM 0 HA TRP A 42 19.267 4.668 -7.037 1.00 0.00 H new ATOM 0 HB2 TRP A 42 18.336 4.942 -9.906 1.00 0.00 H new ATOM 0 HB3 TRP A 42 17.328 5.126 -8.484 1.00 0.00 H new ATOM 0 HD1 TRP A 42 17.521 7.378 -7.108 1.00 0.00 H new ATOM 0 HE1 TRP A 42 18.381 9.726 -7.722 1.00 0.00 H new ATOM 0 HE3 TRP A 42 20.455 6.142 -11.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 20.103 10.901 -9.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 21.749 7.885 -12.302 1.00 0.00 H new ATOM 0 HH2 TRP A 42 21.601 10.261 -11.596 1.00 0.00 H new ATOM 677 N GLN A 43 18.833 2.209 -6.976 1.00 0.00 N ATOM 678 CA GLN A 43 18.458 0.804 -6.841 1.00 0.00 C ATOM 679 C GLN A 43 17.357 0.678 -5.785 1.00 0.00 C ATOM 680 O GLN A 43 17.050 1.639 -5.083 1.00 0.00 O ATOM 681 CB GLN A 43 19.690 -0.045 -6.482 1.00 0.00 C ATOM 682 CG GLN A 43 20.544 -0.447 -7.695 1.00 0.00 C ATOM 683 CD GLN A 43 21.151 0.744 -8.434 1.00 0.00 C ATOM 684 OE1 GLN A 43 21.737 1.628 -7.814 1.00 0.00 O ATOM 685 NE2 GLN A 43 20.970 0.792 -9.756 1.00 0.00 N ATOM 0 H GLN A 43 19.098 2.638 -6.089 1.00 0.00 H new ATOM 0 HA GLN A 43 18.072 0.430 -7.789 1.00 0.00 H new ATOM 0 HB2 GLN A 43 20.311 0.512 -5.781 1.00 0.00 H new ATOM 0 HB3 GLN A 43 19.360 -0.947 -5.967 1.00 0.00 H new ATOM 0 HG2 GLN A 43 21.346 -1.105 -7.362 1.00 0.00 H new ATOM 0 HG3 GLN A 43 19.929 -1.020 -8.389 1.00 0.00 H new ATOM 0 HE21 GLN A 43 20.477 0.036 -10.231 1.00 0.00 H new ATOM 0 HE22 GLN A 43 21.324 1.585 -10.291 1.00 0.00 H new ATOM 694 N CYS A 44 16.757 -0.515 -5.692 1.00 0.00 N ATOM 695 CA CYS A 44 15.663 -0.845 -4.783 1.00 0.00 C ATOM 696 C CYS A 44 15.990 -2.167 -4.070 1.00 0.00 C ATOM 697 O CYS A 44 16.953 -2.826 -4.457 1.00 0.00 O ATOM 698 CB CYS A 44 14.367 -0.933 -5.598 1.00 0.00 C ATOM 699 SG CYS A 44 14.340 -2.245 -6.847 1.00 0.00 S ATOM 0 H CYS A 44 17.035 -1.306 -6.273 1.00 0.00 H new ATOM 0 HA CYS A 44 15.534 -0.079 -4.018 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.533 -1.087 -4.913 1.00 0.00 H new ATOM 0 HB3 CYS A 44 14.200 0.024 -6.093 1.00 0.00 H new ATOM 0 HG CYS A 44 14.927 -1.827 -7.929 1.00 0.00 H new ATOM 704 N PRO A 45 15.221 -2.588 -3.048 1.00 0.00 N ATOM 705 CA PRO A 45 15.539 -3.742 -2.211 1.00 0.00 C ATOM 706 C PRO A 45 15.497 -5.082 -2.953 1.00 0.00 C ATOM 707 O PRO A 45 16.067 -6.062 -2.481 1.00 0.00 O ATOM 708 CB PRO A 45 14.512 -3.740 -1.075 1.00 0.00 C ATOM 709 CG PRO A 45 14.070 -2.283 -1.010 1.00 0.00 C ATOM 710 CD PRO A 45 14.073 -1.900 -2.487 1.00 0.00 C ATOM 0 HA PRO A 45 16.566 -3.649 -1.857 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.675 -4.406 -1.287 1.00 0.00 H new ATOM 0 HB3 PRO A 45 14.952 -4.070 -0.134 1.00 0.00 H new ATOM 0 HG2 PRO A 45 13.084 -2.173 -0.559 1.00 0.00 H new ATOM 0 HG3 PRO A 45 14.757 -1.671 -0.426 1.00 0.00 H new ATOM 0 HD2 PRO A 45 13.149 -2.208 -2.977 1.00 0.00 H new ATOM 0 HD3 PRO A 45 14.157 -0.821 -2.615 1.00 0.00 H new ATOM 718 N ALA A 46 14.796 -5.144 -4.094 1.00 0.00 N ATOM 719 CA ALA A 46 14.797 -6.318 -4.952 1.00 0.00 C ATOM 720 C ALA A 46 16.189 -6.511 -5.548 1.00 0.00 C ATOM 721 O ALA A 46 16.690 -7.631 -5.605 1.00 0.00 O ATOM 722 CB ALA A 46 13.748 -6.150 -6.053 1.00 0.00 C ATOM 0 H ALA A 46 14.216 -4.379 -4.440 1.00 0.00 H new ATOM 0 HA ALA A 46 14.544 -7.204 -4.369 1.00 0.00 H new ATOM 0 HB1 ALA A 46 13.750 -7.031 -6.695 1.00 0.00 H new ATOM 0 HB2 ALA A 46 12.763 -6.032 -5.602 1.00 0.00 H new ATOM 0 HB3 ALA A 46 13.983 -5.267 -6.648 1.00 0.00 H new ATOM 728 N CYS A 47 16.807 -5.407 -5.983 1.00 0.00 N ATOM 729 CA CYS A 47 18.164 -5.393 -6.488 1.00 0.00 C ATOM 730 C CYS A 47 19.184 -5.486 -5.348 1.00 0.00 C ATOM 731 O CYS A 47 20.263 -6.042 -5.538 1.00 0.00 O ATOM 732 CB CYS A 47 18.368 -4.138 -7.333 1.00 0.00 C ATOM 733 SG CYS A 47 17.214 -3.982 -8.721 1.00 0.00 S ATOM 0 H CYS A 47 16.362 -4.489 -5.990 1.00 0.00 H new ATOM 0 HA CYS A 47 18.325 -6.269 -7.116 1.00 0.00 H new ATOM 0 HB2 CYS A 47 18.269 -3.262 -6.692 1.00 0.00 H new ATOM 0 HB3 CYS A 47 19.387 -4.136 -7.720 1.00 0.00 H new ATOM 0 HG CYS A 47 16.912 -2.730 -8.896 1.00 0.00 H new ATOM 738 N GLN A 48 18.826 -4.961 -4.168 1.00 0.00 N ATOM 739 CA GLN A 48 19.651 -4.897 -2.973 1.00 0.00 C ATOM 740 C GLN A 48 19.021 -5.731 -1.845 1.00 0.00 C ATOM 741 O GLN A 48 18.402 -5.161 -0.946 1.00 0.00 O ATOM 742 CB GLN A 48 19.745 -3.427 -2.557 1.00 0.00 C ATOM 743 CG GLN A 48 20.454 -2.564 -3.605 1.00 0.00 C ATOM 744 CD GLN A 48 20.367 -1.087 -3.238 1.00 0.00 C ATOM 745 OE1 GLN A 48 21.374 -0.459 -2.923 1.00 0.00 O ATOM 746 NE2 GLN A 48 19.156 -0.527 -3.282 1.00 0.00 N ATOM 0 H GLN A 48 17.904 -4.551 -4.023 1.00 0.00 H new ATOM 0 HA GLN A 48 20.643 -5.302 -3.171 1.00 0.00 H new ATOM 0 HB2 GLN A 48 18.742 -3.036 -2.388 1.00 0.00 H new ATOM 0 HB3 GLN A 48 20.279 -3.354 -1.610 1.00 0.00 H new ATOM 0 HG2 GLN A 48 21.499 -2.863 -3.682 1.00 0.00 H new ATOM 0 HG3 GLN A 48 20.002 -2.728 -4.583 1.00 0.00 H new ATOM 0 HE21 GLN A 48 18.345 -1.085 -3.549 1.00 0.00 H new ATOM 0 HE22 GLN A 48 19.041 0.459 -3.049 1.00 0.00 H new