USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 248 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 LYS NZ :NH3+ -159:sc= -0.61 (180deg=-1.48) USER MOD Single : A 10 ASN : amide:sc= -0.558 K(o=-0.56,f=-2.5!) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.219 F(o=-1.5,f=-0.22) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -160:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 145:sc= -0.19 (180deg=-2.01!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.487 X(o=-0.49,f=-0.098) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -5.849 5.461 -1.655 1.00 0.00 N ATOM 11 CA CYS A 2 -5.035 4.222 -1.515 1.00 0.00 C ATOM 12 C CYS A 2 -4.744 3.938 -0.039 1.00 0.00 C ATOM 13 O CYS A 2 -5.323 4.539 0.845 1.00 0.00 O ATOM 14 CB CYS A 2 -3.741 4.508 -2.276 1.00 0.00 C ATOM 15 SG CYS A 2 -3.072 6.110 -1.766 1.00 0.00 S ATOM 0 HA CYS A 2 -5.551 3.345 -1.906 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.012 3.721 -2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.932 4.508 -3.349 1.00 0.00 H new ATOM 20 N LEU A 3 -3.861 3.018 0.233 1.00 0.00 N ATOM 21 CA LEU A 3 -3.540 2.680 1.648 1.00 0.00 C ATOM 22 C LEU A 3 -2.249 3.371 2.097 1.00 0.00 C ATOM 23 O LEU A 3 -1.676 4.168 1.382 1.00 0.00 O ATOM 24 CB LEU A 3 -3.357 1.165 1.645 1.00 0.00 C ATOM 25 CG LEU A 3 -4.712 0.489 1.435 1.00 0.00 C ATOM 26 CD1 LEU A 3 -5.021 0.420 -0.062 1.00 0.00 C ATOM 27 CD2 LEU A 3 -4.668 -0.926 2.012 1.00 0.00 C ATOM 0 H LEU A 3 -3.346 2.484 -0.467 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.320 3.008 2.335 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.666 0.873 0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.918 0.839 2.588 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.488 1.064 1.940 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.987 -0.062 -0.212 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.051 1.429 -0.474 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.246 -0.156 -0.567 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.633 -1.410 1.863 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.892 -1.501 1.507 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.447 -0.877 3.078 1.00 0.00 H new ATOM 39 N GLU A 4 -1.791 3.068 3.284 1.00 0.00 N ATOM 40 CA GLU A 4 -0.538 3.699 3.792 1.00 0.00 C ATOM 41 C GLU A 4 0.676 3.155 3.038 1.00 0.00 C ATOM 42 O GLU A 4 0.550 2.537 2.002 1.00 0.00 O ATOM 43 CB GLU A 4 -0.468 3.309 5.268 1.00 0.00 C ATOM 44 CG GLU A 4 -0.271 4.566 6.118 1.00 0.00 C ATOM 45 CD GLU A 4 0.198 4.168 7.519 1.00 0.00 C ATOM 46 OE1 GLU A 4 0.728 3.079 7.657 1.00 0.00 O ATOM 47 OE2 GLU A 4 0.018 4.961 8.428 1.00 0.00 O ATOM 0 H GLU A 4 -2.233 2.409 3.925 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.538 4.780 3.654 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.383 2.797 5.564 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.354 2.613 5.433 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.463 5.222 5.650 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.205 5.125 6.181 1.00 0.00 H new ATOM 54 N PHE A 5 1.851 3.391 3.550 1.00 0.00 N ATOM 55 CA PHE A 5 3.081 2.897 2.865 1.00 0.00 C ATOM 56 C PHE A 5 3.444 1.488 3.359 1.00 0.00 C ATOM 57 O PHE A 5 4.502 0.974 3.058 1.00 0.00 O ATOM 58 CB PHE A 5 4.165 3.937 3.221 1.00 0.00 C ATOM 59 CG PHE A 5 5.324 3.295 3.959 1.00 0.00 C ATOM 60 CD1 PHE A 5 6.404 2.765 3.241 1.00 0.00 C ATOM 61 CD2 PHE A 5 5.313 3.227 5.358 1.00 0.00 C ATOM 62 CE1 PHE A 5 7.472 2.169 3.922 1.00 0.00 C ATOM 63 CE2 PHE A 5 6.382 2.631 6.038 1.00 0.00 C ATOM 64 CZ PHE A 5 7.461 2.101 5.320 1.00 0.00 C ATOM 0 H PHE A 5 2.015 3.906 4.415 1.00 0.00 H new ATOM 0 HA PHE A 5 2.959 2.803 1.786 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.530 4.412 2.310 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.729 4.723 3.838 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.413 2.816 2.162 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.480 3.634 5.912 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.305 1.761 3.368 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.374 2.580 7.117 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.285 1.640 5.845 1.00 0.00 H new ATOM 74 N TRP A 6 2.584 0.865 4.118 1.00 0.00 N ATOM 75 CA TRP A 6 2.896 -0.505 4.626 1.00 0.00 C ATOM 76 C TRP A 6 1.616 -1.210 5.076 1.00 0.00 C ATOM 77 O TRP A 6 1.508 -1.664 6.197 1.00 0.00 O ATOM 78 CB TRP A 6 3.831 -0.278 5.815 1.00 0.00 C ATOM 79 CG TRP A 6 4.401 -1.585 6.267 1.00 0.00 C ATOM 80 CD1 TRP A 6 4.189 -2.148 7.478 1.00 0.00 C ATOM 81 CD2 TRP A 6 5.273 -2.498 5.539 1.00 0.00 C ATOM 82 NE1 TRP A 6 4.876 -3.347 7.541 1.00 0.00 N ATOM 83 CE2 TRP A 6 5.559 -3.607 6.370 1.00 0.00 C ATOM 84 CE3 TRP A 6 5.837 -2.473 4.251 1.00 0.00 C ATOM 85 CZ2 TRP A 6 6.378 -4.652 5.940 1.00 0.00 C ATOM 86 CZ3 TRP A 6 6.661 -3.523 3.814 1.00 0.00 C ATOM 87 CH2 TRP A 6 6.930 -4.610 4.657 1.00 0.00 C ATOM 0 H TRP A 6 1.682 1.242 4.408 1.00 0.00 H new ATOM 0 HA TRP A 6 3.350 -1.136 3.862 1.00 0.00 H new ATOM 0 HB2 TRP A 6 4.635 0.402 5.533 1.00 0.00 H new ATOM 0 HB3 TRP A 6 3.287 0.194 6.633 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.582 -1.730 8.267 1.00 0.00 H new ATOM 0 HE1 TRP A 6 4.878 -3.964 8.354 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.635 -1.641 3.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 6.584 -5.487 6.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 7.090 -3.493 2.823 1.00 0.00 H new ATOM 0 HH2 TRP A 6 7.564 -5.415 4.315 1.00 0.00 H new ATOM 98 N TRP A 7 0.648 -1.311 4.210 1.00 0.00 N ATOM 99 CA TRP A 7 -0.619 -1.993 4.591 1.00 0.00 C ATOM 100 C TRP A 7 -0.757 -3.293 3.801 1.00 0.00 C ATOM 101 O TRP A 7 -0.066 -3.505 2.824 1.00 0.00 O ATOM 102 CB TRP A 7 -1.729 -1.010 4.217 1.00 0.00 C ATOM 103 CG TRP A 7 -1.979 -0.084 5.365 1.00 0.00 C ATOM 104 CD1 TRP A 7 -1.189 0.025 6.458 1.00 0.00 C ATOM 105 CD2 TRP A 7 -3.071 0.862 5.554 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.726 0.974 7.307 1.00 0.00 N ATOM 107 CE2 TRP A 7 -2.886 1.520 6.795 1.00 0.00 C ATOM 108 CE3 TRP A 7 -4.193 1.210 4.781 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -3.783 2.488 7.250 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -5.096 2.184 5.237 1.00 0.00 C ATOM 111 CH2 TRP A 7 -4.892 2.821 6.469 1.00 0.00 C ATOM 0 H TRP A 7 0.679 -0.951 3.256 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.655 -2.253 5.649 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.444 -0.441 3.332 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.641 -1.552 3.967 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.285 -0.538 6.638 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.315 1.239 8.202 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.361 0.725 3.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -3.621 2.976 8.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.954 2.444 4.634 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.591 3.568 6.814 1.00 0.00 H new ATOM 122 N LYS A 8 -1.636 -4.167 4.206 1.00 0.00 N ATOM 123 CA LYS A 8 -1.791 -5.443 3.451 1.00 0.00 C ATOM 124 C LYS A 8 -1.833 -5.130 1.957 1.00 0.00 C ATOM 125 O LYS A 8 -2.215 -4.050 1.553 1.00 0.00 O ATOM 126 CB LYS A 8 -3.120 -6.061 3.892 1.00 0.00 C ATOM 127 CG LYS A 8 -3.313 -5.895 5.401 1.00 0.00 C ATOM 128 CD LYS A 8 -4.287 -4.745 5.668 1.00 0.00 C ATOM 129 CE LYS A 8 -5.705 -5.301 5.815 1.00 0.00 C ATOM 130 NZ LYS A 8 -6.186 -5.498 4.419 1.00 0.00 N ATOM 0 H LYS A 8 -2.246 -4.057 5.016 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.965 -6.128 3.643 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.944 -5.585 3.359 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.140 -7.119 3.631 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.698 -6.819 5.833 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.355 -5.693 5.881 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.998 -4.213 6.574 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.250 -4.026 4.850 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.706 -6.240 6.369 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.346 -4.608 6.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.226 -5.529 4.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.858 -4.710 3.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.810 -6.393 4.045 1.00 0.00 H new ATOM 144 N CYS A 9 -1.438 -6.054 1.137 1.00 0.00 N ATOM 145 CA CYS A 9 -1.452 -5.790 -0.329 1.00 0.00 C ATOM 146 C CYS A 9 -1.425 -7.100 -1.115 1.00 0.00 C ATOM 147 O CYS A 9 -1.525 -8.176 -0.559 1.00 0.00 O ATOM 148 CB CYS A 9 -0.179 -4.985 -0.593 1.00 0.00 C ATOM 149 SG CYS A 9 1.270 -6.025 -0.272 1.00 0.00 S ATOM 0 H CYS A 9 -1.106 -6.979 1.412 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.351 -5.258 -0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.166 -4.633 -1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.155 -4.102 0.046 1.00 0.00 H new ATOM 154 N ASN A 10 -1.286 -7.011 -2.408 1.00 0.00 N ATOM 155 CA ASN A 10 -1.247 -8.242 -3.244 1.00 0.00 C ATOM 156 C ASN A 10 -0.591 -7.934 -4.593 1.00 0.00 C ATOM 157 O ASN A 10 -1.066 -7.100 -5.334 1.00 0.00 O ATOM 158 CB ASN A 10 -2.711 -8.639 -3.438 1.00 0.00 C ATOM 159 CG ASN A 10 -2.810 -10.157 -3.597 1.00 0.00 C ATOM 160 OD1 ASN A 10 -2.014 -10.891 -3.046 1.00 0.00 O ATOM 161 ND2 ASN A 10 -3.761 -10.665 -4.334 1.00 0.00 N ATOM 0 H ASN A 10 -1.197 -6.135 -2.923 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.669 -9.041 -2.780 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.304 -8.313 -2.584 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.120 -8.143 -4.318 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.834 -11.676 -4.446 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.430 -10.051 -4.797 1.00 0.00 H new ATOM 168 N PRO A 11 0.478 -8.626 -4.870 1.00 0.00 N ATOM 169 CA PRO A 11 1.206 -8.430 -6.152 1.00 0.00 C ATOM 170 C PRO A 11 0.312 -8.810 -7.335 1.00 0.00 C ATOM 171 O PRO A 11 0.621 -8.528 -8.475 1.00 0.00 O ATOM 172 CB PRO A 11 2.410 -9.365 -6.021 1.00 0.00 C ATOM 173 CG PRO A 11 1.980 -10.386 -5.020 1.00 0.00 C ATOM 174 CD PRO A 11 1.108 -9.651 -4.040 1.00 0.00 C ATOM 0 HA PRO A 11 1.505 -7.398 -6.334 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.661 -9.826 -6.976 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.296 -8.827 -5.684 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.433 -11.198 -5.499 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.840 -10.832 -4.521 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.370 -10.310 -3.582 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.691 -9.213 -3.230 1.00 0.00 H new ATOM 182 N ASN A 12 -0.807 -9.429 -7.070 1.00 0.00 N ATOM 183 CA ASN A 12 -1.734 -9.800 -8.177 1.00 0.00 C ATOM 184 C ASN A 12 -2.676 -8.626 -8.453 1.00 0.00 C ATOM 185 O ASN A 12 -3.298 -8.537 -9.493 1.00 0.00 O ATOM 186 CB ASN A 12 -2.516 -11.007 -7.659 1.00 0.00 C ATOM 187 CG ASN A 12 -3.448 -11.526 -8.757 1.00 0.00 C ATOM 188 OD1 ASN A 12 -4.545 -10.870 -9.030 1.00 0.00 O flip ATOM 189 ND2 ASN A 12 -3.177 -12.537 -9.373 1.00 0.00 N flip ATOM 0 H ASN A 12 -1.119 -9.693 -6.136 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.213 -10.033 -9.106 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.828 -11.794 -7.351 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.095 -10.727 -6.779 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.321 -13.050 -9.161 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.805 -12.873 -10.103 1.00 0.00 H new ATOM 196 N ASP A 13 -2.777 -7.723 -7.515 1.00 0.00 N ATOM 197 CA ASP A 13 -3.666 -6.538 -7.687 1.00 0.00 C ATOM 198 C ASP A 13 -3.484 -5.591 -6.497 1.00 0.00 C ATOM 199 O ASP A 13 -4.430 -5.223 -5.831 1.00 0.00 O ATOM 200 CB ASP A 13 -5.086 -7.103 -7.715 1.00 0.00 C ATOM 201 CG ASP A 13 -6.004 -6.136 -8.462 1.00 0.00 C ATOM 202 OD1 ASP A 13 -6.423 -5.162 -7.858 1.00 0.00 O ATOM 203 OD2 ASP A 13 -6.273 -6.385 -9.626 1.00 0.00 O ATOM 0 H ASP A 13 -2.276 -7.756 -6.627 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.444 -5.973 -8.592 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.092 -8.077 -8.203 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.449 -7.254 -6.698 1.00 0.00 H new ATOM 208 N ASP A 14 -2.267 -5.211 -6.220 1.00 0.00 N ATOM 209 CA ASP A 14 -2.004 -4.304 -5.067 1.00 0.00 C ATOM 210 C ASP A 14 -2.804 -3.009 -5.207 1.00 0.00 C ATOM 211 O ASP A 14 -3.162 -2.601 -6.293 1.00 0.00 O ATOM 212 CB ASP A 14 -0.503 -4.017 -5.121 1.00 0.00 C ATOM 213 CG ASP A 14 -0.206 -3.055 -6.274 1.00 0.00 C ATOM 214 OD1 ASP A 14 -0.883 -3.147 -7.285 1.00 0.00 O ATOM 215 OD2 ASP A 14 0.693 -2.244 -6.126 1.00 0.00 O ATOM 0 H ASP A 14 -1.439 -5.491 -6.746 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.301 -4.753 -4.119 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.171 -3.584 -4.178 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.051 -4.946 -5.257 1.00 0.00 H new ATOM 220 N LYS A 15 -3.085 -2.361 -4.110 1.00 0.00 N ATOM 221 CA LYS A 15 -3.860 -1.091 -4.173 1.00 0.00 C ATOM 222 C LYS A 15 -3.117 0.024 -3.432 1.00 0.00 C ATOM 223 O LYS A 15 -3.481 1.180 -3.516 1.00 0.00 O ATOM 224 CB LYS A 15 -5.188 -1.401 -3.482 1.00 0.00 C ATOM 225 CG LYS A 15 -6.137 -0.212 -3.644 1.00 0.00 C ATOM 226 CD LYS A 15 -7.100 -0.483 -4.802 1.00 0.00 C ATOM 227 CE LYS A 15 -6.875 0.553 -5.905 1.00 0.00 C ATOM 228 NZ LYS A 15 -8.167 0.612 -6.645 1.00 0.00 N ATOM 0 H LYS A 15 -2.811 -2.657 -3.173 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.004 -0.748 -5.198 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.634 -2.297 -3.913 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.021 -1.605 -2.424 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.696 -0.051 -2.722 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.568 0.698 -3.835 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.941 -1.488 -5.194 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.131 -0.438 -4.450 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.615 1.525 -5.487 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.056 0.259 -6.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.092 1.302 -7.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.385 -0.326 -7.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.926 0.901 -5.996 1.00 0.00 H new ATOM 242 N CYS A 16 -2.078 -0.306 -2.709 1.00 0.00 N ATOM 243 CA CYS A 16 -1.329 0.754 -1.976 1.00 0.00 C ATOM 244 C CYS A 16 -1.115 1.952 -2.900 1.00 0.00 C ATOM 245 O CYS A 16 -1.097 1.814 -4.107 1.00 0.00 O ATOM 246 CB CYS A 16 0.015 0.126 -1.593 1.00 0.00 C ATOM 247 SG CYS A 16 0.820 1.164 -0.342 1.00 0.00 S ATOM 0 H CYS A 16 -1.720 -1.254 -2.596 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.865 1.105 -1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.138 -0.881 -1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.652 0.035 -2.473 1.00 0.00 H new ATOM 252 N CYS A 17 -0.959 3.123 -2.350 1.00 0.00 N ATOM 253 CA CYS A 17 -0.751 4.320 -3.211 1.00 0.00 C ATOM 254 C CYS A 17 0.237 3.976 -4.327 1.00 0.00 C ATOM 255 O CYS A 17 1.158 3.208 -4.132 1.00 0.00 O ATOM 256 CB CYS A 17 -0.174 5.385 -2.281 1.00 0.00 C ATOM 257 SG CYS A 17 -1.307 5.657 -0.894 1.00 0.00 S ATOM 0 H CYS A 17 -0.966 3.303 -1.346 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.669 4.664 -3.686 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.801 5.069 -1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.022 6.316 -2.827 1.00 0.00 H new ATOM 262 N ARG A 18 0.053 4.519 -5.499 1.00 0.00 N ATOM 263 CA ARG A 18 0.987 4.189 -6.611 1.00 0.00 C ATOM 264 C ARG A 18 1.958 5.343 -6.950 1.00 0.00 C ATOM 265 O ARG A 18 2.511 5.350 -8.031 1.00 0.00 O ATOM 266 CB ARG A 18 0.071 3.906 -7.802 1.00 0.00 C ATOM 267 CG ARG A 18 0.432 2.553 -8.418 1.00 0.00 C ATOM 268 CD ARG A 18 -0.136 1.427 -7.551 1.00 0.00 C ATOM 269 NE ARG A 18 0.539 0.189 -8.035 1.00 0.00 N ATOM 270 CZ ARG A 18 0.363 -0.215 -9.264 1.00 0.00 C ATOM 271 NH1 ARG A 18 -0.831 -0.539 -9.680 1.00 0.00 N ATOM 272 NH2 ARG A 18 1.380 -0.294 -10.078 1.00 0.00 N ATOM 0 H ARG A 18 -0.696 5.171 -5.733 1.00 0.00 H new ATOM 0 HA ARG A 18 1.628 3.350 -6.341 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.970 3.904 -7.480 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.173 4.695 -8.547 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.032 2.484 -9.430 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.515 2.455 -8.496 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.069 1.601 -6.495 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.218 1.354 -7.658 1.00 0.00 H new ATOM 0 HE ARG A 18 1.139 -0.343 -7.405 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.627 -0.477 -9.045 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.968 -0.855 -10.640 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.313 -0.040 -9.754 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.242 -0.610 -11.038 1.00 0.00 H new ATOM 286 N PRO A 19 2.171 6.276 -6.042 1.00 0.00 N ATOM 287 CA PRO A 19 3.114 7.377 -6.339 1.00 0.00 C ATOM 288 C PRO A 19 4.547 6.884 -6.136 1.00 0.00 C ATOM 289 O PRO A 19 5.488 7.428 -6.680 1.00 0.00 O ATOM 290 CB PRO A 19 2.764 8.446 -5.311 1.00 0.00 C ATOM 291 CG PRO A 19 2.153 7.706 -4.164 1.00 0.00 C ATOM 292 CD PRO A 19 1.587 6.412 -4.699 1.00 0.00 C ATOM 0 HA PRO A 19 3.043 7.747 -7.362 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.652 8.995 -4.997 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.068 9.176 -5.724 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.900 7.507 -3.396 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.368 8.303 -3.699 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.856 5.569 -4.063 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.498 6.444 -4.742 1.00 0.00 H new ATOM 300 N LYS A 20 4.714 5.852 -5.351 1.00 0.00 N ATOM 301 CA LYS A 20 6.079 5.309 -5.099 1.00 0.00 C ATOM 302 C LYS A 20 6.004 4.106 -4.150 1.00 0.00 C ATOM 303 O LYS A 20 6.841 3.936 -3.285 1.00 0.00 O ATOM 304 CB LYS A 20 6.849 6.459 -4.446 1.00 0.00 C ATOM 305 CG LYS A 20 6.156 6.866 -3.145 1.00 0.00 C ATOM 306 CD LYS A 20 7.122 7.681 -2.281 1.00 0.00 C ATOM 307 CE LYS A 20 7.403 9.025 -2.957 1.00 0.00 C ATOM 308 NZ LYS A 20 7.717 9.961 -1.839 1.00 0.00 N ATOM 0 H LYS A 20 3.959 5.361 -4.872 1.00 0.00 H new ATOM 0 HA LYS A 20 6.561 4.963 -6.014 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.876 6.154 -4.243 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.898 7.310 -5.126 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.265 7.454 -3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.828 5.979 -2.603 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.694 7.842 -1.292 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.053 7.131 -2.140 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.237 8.949 -3.654 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.540 9.368 -3.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.921 10.905 -2.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.902 10.018 -1.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.547 9.613 -1.317 1.00 0.00 H new ATOM 322 N LEU A 21 5.007 3.272 -4.300 1.00 0.00 N ATOM 323 CA LEU A 21 4.887 2.086 -3.398 1.00 0.00 C ATOM 324 C LEU A 21 4.534 0.829 -4.199 1.00 0.00 C ATOM 325 O LEU A 21 4.116 0.897 -5.338 1.00 0.00 O ATOM 326 CB LEU A 21 3.748 2.426 -2.437 1.00 0.00 C ATOM 327 CG LEU A 21 4.001 3.794 -1.801 1.00 0.00 C ATOM 328 CD1 LEU A 21 2.769 4.221 -1.001 1.00 0.00 C ATOM 329 CD2 LEU A 21 5.206 3.704 -0.864 1.00 0.00 C ATOM 0 H LEU A 21 4.274 3.360 -5.004 1.00 0.00 H new ATOM 0 HA LEU A 21 5.823 1.882 -2.878 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.798 2.433 -2.972 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.673 1.663 -1.663 1.00 0.00 H new ATOM 0 HG LEU A 21 4.200 4.526 -2.583 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.949 5.196 -0.548 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.907 4.284 -1.666 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.571 3.488 -0.219 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.387 4.678 -0.410 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.005 2.971 -0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.086 3.398 -1.431 1.00 0.00 H new ATOM 341 N LYS A 22 4.687 -0.319 -3.596 1.00 0.00 N ATOM 342 CA LYS A 22 4.351 -1.589 -4.292 1.00 0.00 C ATOM 343 C LYS A 22 4.187 -2.721 -3.271 1.00 0.00 C ATOM 344 O LYS A 22 4.946 -2.831 -2.331 1.00 0.00 O ATOM 345 CB LYS A 22 5.530 -1.866 -5.224 1.00 0.00 C ATOM 346 CG LYS A 22 5.041 -2.642 -6.448 1.00 0.00 C ATOM 347 CD LYS A 22 5.430 -4.115 -6.308 1.00 0.00 C ATOM 348 CE LYS A 22 6.865 -4.314 -6.800 1.00 0.00 C ATOM 349 NZ LYS A 22 6.762 -5.323 -7.892 1.00 0.00 N ATOM 0 H LYS A 22 5.033 -0.430 -2.643 1.00 0.00 H new ATOM 0 HA LYS A 22 3.414 -1.520 -4.844 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.990 -0.928 -5.535 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.295 -2.438 -4.699 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.959 -2.548 -6.543 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.478 -2.224 -7.355 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.345 -4.427 -5.267 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.747 -4.739 -6.885 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.290 -3.379 -7.165 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.512 -4.666 -5.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.708 -5.512 -8.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.360 -6.205 -7.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.145 -4.957 -8.645 1.00 0.00 H new ATOM 363 N CYS A 23 3.205 -3.564 -3.449 1.00 0.00 N ATOM 364 CA CYS A 23 3.005 -4.684 -2.482 1.00 0.00 C ATOM 365 C CYS A 23 4.339 -5.374 -2.179 1.00 0.00 C ATOM 366 O CYS A 23 5.212 -5.460 -3.018 1.00 0.00 O ATOM 367 CB CYS A 23 2.054 -5.665 -3.176 1.00 0.00 C ATOM 368 SG CYS A 23 1.601 -6.983 -2.020 1.00 0.00 S ATOM 0 H CYS A 23 2.536 -3.527 -4.218 1.00 0.00 H new ATOM 0 HA CYS A 23 2.602 -4.327 -1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.160 -5.142 -3.517 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.532 -6.089 -4.059 1.00 0.00 H new ATOM 373 N SER A 24 4.494 -5.875 -0.985 1.00 0.00 N ATOM 374 CA SER A 24 5.759 -6.572 -0.619 1.00 0.00 C ATOM 375 C SER A 24 5.431 -7.905 0.056 1.00 0.00 C ATOM 376 O SER A 24 4.989 -7.946 1.190 1.00 0.00 O ATOM 377 CB SER A 24 6.466 -5.635 0.360 1.00 0.00 C ATOM 378 OG SER A 24 7.591 -5.046 -0.279 1.00 0.00 O ATOM 0 H SER A 24 3.795 -5.831 -0.243 1.00 0.00 H new ATOM 0 HA SER A 24 6.382 -6.789 -1.486 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.779 -4.860 0.699 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.784 -6.188 1.244 1.00 0.00 H new ATOM 0 HG SER A 24 8.214 -4.711 0.399 1.00 0.00 H new ATOM 384 N LYS A 25 5.634 -8.995 -0.636 1.00 0.00 N ATOM 385 CA LYS A 25 5.325 -10.324 -0.039 1.00 0.00 C ATOM 386 C LYS A 25 6.229 -10.585 1.166 1.00 0.00 C ATOM 387 O LYS A 25 5.919 -11.389 2.021 1.00 0.00 O ATOM 388 CB LYS A 25 5.597 -11.337 -1.153 1.00 0.00 C ATOM 389 CG LYS A 25 7.088 -11.342 -1.498 1.00 0.00 C ATOM 390 CD LYS A 25 7.546 -12.777 -1.770 1.00 0.00 C ATOM 391 CE LYS A 25 7.703 -13.521 -0.443 1.00 0.00 C ATOM 392 NZ LYS A 25 9.171 -13.556 -0.194 1.00 0.00 N ATOM 0 H LYS A 25 6.000 -9.021 -1.588 1.00 0.00 H new ATOM 0 HA LYS A 25 4.298 -10.387 0.320 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.285 -12.332 -0.836 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.011 -11.085 -2.037 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.271 -10.719 -2.373 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.663 -10.915 -0.676 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.820 -13.288 -2.402 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.492 -12.772 -2.311 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.178 -13.007 0.362 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.288 -14.527 -0.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.352 -13.476 0.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.561 -14.454 -0.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.626 -12.763 -0.690 1.00 0.00 H new ATOM 406 N LEU A 26 7.341 -9.906 1.251 1.00 0.00 N ATOM 407 CA LEU A 26 8.245 -10.120 2.414 1.00 0.00 C ATOM 408 C LEU A 26 7.430 -10.046 3.707 1.00 0.00 C ATOM 409 O LEU A 26 7.690 -10.752 4.661 1.00 0.00 O ATOM 410 CB LEU A 26 9.269 -8.985 2.343 1.00 0.00 C ATOM 411 CG LEU A 26 10.583 -9.506 1.752 1.00 0.00 C ATOM 412 CD1 LEU A 26 11.336 -10.314 2.810 1.00 0.00 C ATOM 413 CD2 LEU A 26 10.291 -10.400 0.543 1.00 0.00 C ATOM 0 H LEU A 26 7.660 -9.217 0.570 1.00 0.00 H new ATOM 0 HA LEU A 26 8.736 -11.093 2.396 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.881 -8.171 1.730 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.444 -8.578 3.339 1.00 0.00 H new ATOM 0 HG LEU A 26 11.193 -8.660 1.436 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.271 -10.684 2.388 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.552 -9.678 3.668 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.723 -11.157 3.129 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.229 -10.767 0.127 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.677 -11.245 0.855 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.759 -9.825 -0.215 1.00 0.00 H new ATOM 425 N PHE A 27 6.432 -9.203 3.736 1.00 0.00 N ATOM 426 CA PHE A 27 5.584 -9.091 4.957 1.00 0.00 C ATOM 427 C PHE A 27 4.105 -9.029 4.571 1.00 0.00 C ATOM 428 O PHE A 27 3.243 -8.870 5.413 1.00 0.00 O ATOM 429 CB PHE A 27 5.992 -7.788 5.625 1.00 0.00 C ATOM 430 CG PHE A 27 7.171 -8.029 6.534 1.00 0.00 C ATOM 431 CD1 PHE A 27 8.443 -8.236 5.989 1.00 0.00 C ATOM 432 CD2 PHE A 27 6.994 -8.046 7.921 1.00 0.00 C ATOM 433 CE1 PHE A 27 9.538 -8.460 6.831 1.00 0.00 C ATOM 434 CE2 PHE A 27 8.087 -8.269 8.764 1.00 0.00 C ATOM 435 CZ PHE A 27 9.360 -8.478 8.219 1.00 0.00 C ATOM 0 H PHE A 27 6.168 -8.588 2.967 1.00 0.00 H new ATOM 0 HA PHE A 27 5.719 -9.949 5.616 1.00 0.00 H new ATOM 0 HB2 PHE A 27 6.249 -7.046 4.869 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.156 -7.384 6.197 1.00 0.00 H new ATOM 0 HD1 PHE A 27 8.580 -8.223 4.918 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.012 -7.887 8.342 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.520 -8.619 6.410 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.950 -8.280 9.835 1.00 0.00 H new ATOM 0 HZ PHE A 27 10.204 -8.653 8.870 1.00 0.00 H new ATOM 445 N LYS A 28 3.804 -9.160 3.305 1.00 0.00 N ATOM 446 CA LYS A 28 2.376 -9.121 2.854 1.00 0.00 C ATOM 447 C LYS A 28 1.840 -7.686 2.901 1.00 0.00 C ATOM 448 O LYS A 28 0.644 -7.461 2.915 1.00 0.00 O ATOM 449 CB LYS A 28 1.594 -10.013 3.832 1.00 0.00 C ATOM 450 CG LYS A 28 2.443 -11.221 4.252 1.00 0.00 C ATOM 451 CD LYS A 28 1.683 -12.512 3.942 1.00 0.00 C ATOM 452 CE LYS A 28 0.922 -12.970 5.189 1.00 0.00 C ATOM 453 NZ LYS A 28 0.425 -14.334 4.855 1.00 0.00 N ATOM 0 H LYS A 28 4.487 -9.293 2.559 1.00 0.00 H new ATOM 0 HA LYS A 28 2.275 -9.471 1.827 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.310 -9.436 4.712 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.671 -10.355 3.364 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.396 -11.211 3.722 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.670 -11.167 5.317 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.988 -12.348 3.119 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.379 -13.288 3.622 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.572 -12.990 6.064 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.098 -12.295 5.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.108 -14.717 5.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.196 -14.283 4.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.232 -14.956 4.647 1.00 0.00 H new ATOM 467 N LEU A 29 2.709 -6.713 2.913 1.00 0.00 N ATOM 468 CA LEU A 29 2.236 -5.296 2.948 1.00 0.00 C ATOM 469 C LEU A 29 2.868 -4.513 1.800 1.00 0.00 C ATOM 470 O LEU A 29 3.751 -4.997 1.125 1.00 0.00 O ATOM 471 CB LEU A 29 2.689 -4.738 4.299 1.00 0.00 C ATOM 472 CG LEU A 29 2.256 -5.691 5.416 1.00 0.00 C ATOM 473 CD1 LEU A 29 3.409 -5.885 6.399 1.00 0.00 C ATOM 474 CD2 LEU A 29 1.054 -5.095 6.152 1.00 0.00 C ATOM 0 H LEU A 29 3.722 -6.834 2.900 1.00 0.00 H new ATOM 0 HA LEU A 29 1.154 -5.221 2.835 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.772 -4.617 4.310 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.256 -3.751 4.460 1.00 0.00 H new ATOM 0 HG LEU A 29 1.981 -6.654 4.986 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.099 -6.564 7.194 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.267 -6.307 5.875 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.685 -4.923 6.831 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.743 -5.771 6.948 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.331 -4.132 6.581 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.231 -4.956 5.451 1.00 0.00 H new ATOM 486 N CYS A 30 2.420 -3.313 1.563 1.00 0.00 N ATOM 487 CA CYS A 30 2.997 -2.521 0.445 1.00 0.00 C ATOM 488 C CYS A 30 4.174 -1.670 0.923 1.00 0.00 C ATOM 489 O CYS A 30 4.100 -0.997 1.926 1.00 0.00 O ATOM 490 CB CYS A 30 1.841 -1.651 -0.057 1.00 0.00 C ATOM 491 SG CYS A 30 1.669 -0.149 0.936 1.00 0.00 S ATOM 0 H CYS A 30 1.682 -2.849 2.093 1.00 0.00 H new ATOM 0 HA CYS A 30 3.397 -3.156 -0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.011 -1.383 -1.100 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.912 -2.221 -0.022 1.00 0.00 H new ATOM 496 N ASN A 31 5.258 -1.696 0.201 1.00 0.00 N ATOM 497 CA ASN A 31 6.442 -0.884 0.604 1.00 0.00 C ATOM 498 C ASN A 31 6.742 0.171 -0.465 1.00 0.00 C ATOM 499 O ASN A 31 5.856 0.640 -1.151 1.00 0.00 O ATOM 500 CB ASN A 31 7.595 -1.882 0.711 1.00 0.00 C ATOM 501 CG ASN A 31 8.622 -1.372 1.724 1.00 0.00 C ATOM 502 OD1 ASN A 31 9.808 -1.389 1.464 1.00 0.00 O ATOM 503 ND2 ASN A 31 8.214 -0.913 2.875 1.00 0.00 N ATOM 0 H ASN A 31 5.377 -2.244 -0.651 1.00 0.00 H new ATOM 0 HA ASN A 31 6.279 -0.353 1.542 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.218 -2.857 1.019 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.065 -2.016 -0.263 1.00 0.00 H new ATOM 0 HD21 ASN A 31 8.891 -0.569 3.556 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.218 -0.898 3.094 1.00 0.00 H new