USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -1.15 K(o=-1.2,f=-8.2!) USER MOD Single : A 12 ASN : amide:sc= -0.732 K(o=-0.73,f=-1.4!) 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 -150:sc= -0.11 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.161 K(o=-0.16,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -6.389 4.667 -1.789 1.00 0.00 N ATOM 11 CA CYS A 2 -5.374 3.593 -1.609 1.00 0.00 C ATOM 12 C CYS A 2 -5.082 3.374 -0.123 1.00 0.00 C ATOM 13 O CYS A 2 -5.769 3.883 0.739 1.00 0.00 O ATOM 14 CB CYS A 2 -4.125 4.093 -2.331 1.00 0.00 C ATOM 15 SG CYS A 2 -3.707 5.762 -1.758 1.00 0.00 S ATOM 0 HA CYS A 2 -5.719 2.638 -2.007 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.291 3.416 -2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.295 4.101 -3.408 1.00 0.00 H new ATOM 20 N LEU A 3 -4.067 2.611 0.178 1.00 0.00 N ATOM 21 CA LEU A 3 -3.728 2.346 1.603 1.00 0.00 C ATOM 22 C LEU A 3 -2.547 3.219 2.046 1.00 0.00 C ATOM 23 O LEU A 3 -2.324 4.291 1.519 1.00 0.00 O ATOM 24 CB LEU A 3 -3.346 0.868 1.632 1.00 0.00 C ATOM 25 CG LEU A 3 -4.571 0.019 1.293 1.00 0.00 C ATOM 26 CD1 LEU A 3 -4.165 -1.112 0.345 1.00 0.00 C ATOM 27 CD2 LEU A 3 -5.145 -0.580 2.577 1.00 0.00 C ATOM 0 H LEU A 3 -3.457 2.159 -0.504 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.552 2.576 2.279 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.546 0.674 0.917 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.965 0.599 2.617 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.323 0.645 0.812 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.039 -1.716 0.104 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.753 -0.689 -0.571 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.413 -1.737 0.826 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.019 -1.186 2.337 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.391 -1.205 3.056 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.435 0.223 3.255 1.00 0.00 H new ATOM 39 N GLU A 4 -1.794 2.768 3.014 1.00 0.00 N ATOM 40 CA GLU A 4 -0.632 3.567 3.497 1.00 0.00 C ATOM 41 C GLU A 4 0.663 3.075 2.848 1.00 0.00 C ATOM 42 O GLU A 4 0.648 2.346 1.879 1.00 0.00 O ATOM 43 CB GLU A 4 -0.598 3.337 5.008 1.00 0.00 C ATOM 44 CG GLU A 4 -0.244 4.646 5.718 1.00 0.00 C ATOM 45 CD GLU A 4 -1.516 5.469 5.931 1.00 0.00 C ATOM 46 OE1 GLU A 4 -2.132 5.835 4.943 1.00 0.00 O ATOM 47 OE2 GLU A 4 -1.852 5.719 7.076 1.00 0.00 O ATOM 0 H GLU A 4 -1.935 1.878 3.492 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.725 4.623 3.245 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.566 2.975 5.353 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.135 2.569 5.253 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.231 4.436 6.676 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.473 5.212 5.124 1.00 0.00 H new ATOM 54 N PHE A 5 1.784 3.486 3.372 1.00 0.00 N ATOM 55 CA PHE A 5 3.089 3.064 2.785 1.00 0.00 C ATOM 56 C PHE A 5 3.491 1.665 3.283 1.00 0.00 C ATOM 57 O PHE A 5 4.550 1.169 2.955 1.00 0.00 O ATOM 58 CB PHE A 5 4.081 4.144 3.255 1.00 0.00 C ATOM 59 CG PHE A 5 5.435 3.539 3.554 1.00 0.00 C ATOM 60 CD1 PHE A 5 5.674 2.945 4.799 1.00 0.00 C ATOM 61 CD2 PHE A 5 6.448 3.573 2.588 1.00 0.00 C ATOM 62 CE1 PHE A 5 6.926 2.384 5.079 1.00 0.00 C ATOM 63 CE2 PHE A 5 7.701 3.013 2.868 1.00 0.00 C ATOM 64 CZ PHE A 5 7.939 2.419 4.114 1.00 0.00 C ATOM 0 H PHE A 5 1.854 4.098 4.185 1.00 0.00 H new ATOM 0 HA PHE A 5 3.056 2.984 1.698 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.182 4.910 2.486 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.693 4.637 4.147 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.892 2.919 5.544 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.263 4.031 1.627 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.110 1.925 6.039 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.483 3.039 2.124 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.905 1.988 4.330 1.00 0.00 H new ATOM 74 N TRP A 6 2.671 1.027 4.073 1.00 0.00 N ATOM 75 CA TRP A 6 3.040 -0.331 4.576 1.00 0.00 C ATOM 76 C TRP A 6 1.797 -1.080 5.068 1.00 0.00 C ATOM 77 O TRP A 6 1.794 -1.661 6.135 1.00 0.00 O ATOM 78 CB TRP A 6 4.006 -0.066 5.733 1.00 0.00 C ATOM 79 CG TRP A 6 4.620 -1.350 6.194 1.00 0.00 C ATOM 80 CD1 TRP A 6 4.668 -1.768 7.481 1.00 0.00 C ATOM 81 CD2 TRP A 6 5.276 -2.383 5.404 1.00 0.00 C ATOM 82 NE1 TRP A 6 5.309 -2.993 7.529 1.00 0.00 N ATOM 83 CE2 TRP A 6 5.703 -3.414 6.275 1.00 0.00 C ATOM 84 CE3 TRP A 6 5.538 -2.524 4.031 1.00 0.00 C ATOM 85 CZ2 TRP A 6 6.366 -4.545 5.798 1.00 0.00 C ATOM 86 CZ3 TRP A 6 6.206 -3.661 3.548 1.00 0.00 C ATOM 87 CH2 TRP A 6 6.619 -4.669 4.430 1.00 0.00 C ATOM 0 H TRP A 6 1.769 1.382 4.391 1.00 0.00 H new ATOM 0 HA TRP A 6 3.487 -0.952 3.800 1.00 0.00 H new ATOM 0 HB2 TRP A 6 4.786 0.626 5.415 1.00 0.00 H new ATOM 0 HB3 TRP A 6 3.476 0.410 6.558 1.00 0.00 H new ATOM 0 HD1 TRP A 6 4.271 -1.233 8.331 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.471 -3.521 8.387 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.224 -1.753 3.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 6.681 -5.319 6.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.403 -3.759 2.491 1.00 0.00 H new ATOM 0 HH2 TRP A 6 7.132 -5.541 4.052 1.00 0.00 H new ATOM 98 N TRP A 7 0.749 -1.080 4.295 1.00 0.00 N ATOM 99 CA TRP A 7 -0.487 -1.801 4.711 1.00 0.00 C ATOM 100 C TRP A 7 -0.636 -3.075 3.883 1.00 0.00 C ATOM 101 O TRP A 7 -0.006 -3.222 2.854 1.00 0.00 O ATOM 102 CB TRP A 7 -1.631 -0.835 4.407 1.00 0.00 C ATOM 103 CG TRP A 7 -1.853 0.062 5.579 1.00 0.00 C ATOM 104 CD1 TRP A 7 -1.066 0.117 6.676 1.00 0.00 C ATOM 105 CD2 TRP A 7 -2.915 1.034 5.786 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.581 1.059 7.548 1.00 0.00 N ATOM 107 CE2 TRP A 7 -2.721 1.653 7.042 1.00 0.00 C ATOM 108 CE3 TRP A 7 -4.019 1.434 5.011 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -3.593 2.635 7.516 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -4.897 2.422 5.483 1.00 0.00 C ATOM 111 CH2 TRP A 7 -4.684 3.021 6.733 1.00 0.00 C ATOM 0 H TRP A 7 0.694 -0.611 3.391 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.470 -2.091 5.762 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.395 -0.243 3.523 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.541 -1.392 4.185 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.180 -0.477 6.844 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.170 1.287 8.453 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.192 0.978 4.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -3.426 3.092 8.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.741 2.723 4.880 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.363 3.781 7.090 1.00 0.00 H new ATOM 122 N LYS A 8 -1.459 -3.997 4.311 1.00 0.00 N ATOM 123 CA LYS A 8 -1.629 -5.250 3.519 1.00 0.00 C ATOM 124 C LYS A 8 -1.694 -4.907 2.035 1.00 0.00 C ATOM 125 O LYS A 8 -1.969 -3.784 1.662 1.00 0.00 O ATOM 126 CB LYS A 8 -2.941 -5.902 3.977 1.00 0.00 C ATOM 127 CG LYS A 8 -3.933 -4.847 4.480 1.00 0.00 C ATOM 128 CD LYS A 8 -5.338 -5.450 4.528 1.00 0.00 C ATOM 129 CE LYS A 8 -6.137 -4.987 3.308 1.00 0.00 C ATOM 130 NZ LYS A 8 -7.197 -6.019 3.128 1.00 0.00 N ATOM 0 H LYS A 8 -2.014 -3.938 5.164 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.793 -5.933 3.673 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.383 -6.457 3.150 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.736 -6.621 4.770 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.640 -4.501 5.471 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.921 -3.978 3.822 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.277 -6.538 4.544 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.844 -5.145 5.444 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.570 -4.000 3.471 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.502 -4.914 2.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.787 -5.771 2.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.755 -6.947 2.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.789 -6.061 3.982 1.00 0.00 H new ATOM 144 N CYS A 9 -1.426 -5.850 1.185 1.00 0.00 N ATOM 145 CA CYS A 9 -1.456 -5.541 -0.273 1.00 0.00 C ATOM 146 C CYS A 9 -1.612 -6.811 -1.107 1.00 0.00 C ATOM 147 O CYS A 9 -1.899 -7.877 -0.600 1.00 0.00 O ATOM 148 CB CYS A 9 -0.102 -4.893 -0.555 1.00 0.00 C ATOM 149 SG CYS A 9 1.216 -6.077 -0.181 1.00 0.00 S ATOM 0 H CYS A 9 -1.190 -6.812 1.428 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.297 -4.898 -0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.044 -4.584 -1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.018 -3.995 0.051 1.00 0.00 H new ATOM 154 N ASN A 10 -1.419 -6.691 -2.390 1.00 0.00 N ATOM 155 CA ASN A 10 -1.546 -7.870 -3.286 1.00 0.00 C ATOM 156 C ASN A 10 -0.778 -7.611 -4.585 1.00 0.00 C ATOM 157 O ASN A 10 -1.045 -6.651 -5.281 1.00 0.00 O ATOM 158 CB ASN A 10 -3.044 -7.994 -3.563 1.00 0.00 C ATOM 159 CG ASN A 10 -3.331 -9.326 -4.256 1.00 0.00 C ATOM 160 OD1 ASN A 10 -2.476 -10.186 -4.324 1.00 0.00 O ATOM 161 ND2 ASN A 10 -4.509 -9.536 -4.775 1.00 0.00 N ATOM 0 H ASN A 10 -1.177 -5.818 -2.859 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.140 -8.780 -2.845 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.603 -7.931 -2.629 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.377 -7.167 -4.190 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -4.712 -10.422 -5.238 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -5.227 -8.814 -4.718 1.00 0.00 H new ATOM 168 N PRO A 11 0.154 -8.477 -4.870 1.00 0.00 N ATOM 169 CA PRO A 11 0.974 -8.339 -6.101 1.00 0.00 C ATOM 170 C PRO A 11 0.101 -8.515 -7.346 1.00 0.00 C ATOM 171 O PRO A 11 0.479 -8.141 -8.438 1.00 0.00 O ATOM 172 CB PRO A 11 2.002 -9.462 -5.972 1.00 0.00 C ATOM 173 CG PRO A 11 1.356 -10.457 -5.064 1.00 0.00 C ATOM 174 CD PRO A 11 0.532 -9.657 -4.092 1.00 0.00 C ATOM 0 HA PRO A 11 1.441 -7.360 -6.205 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.234 -9.902 -6.942 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.940 -9.095 -5.556 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.731 -11.151 -5.627 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.105 -11.053 -4.543 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.342 -10.212 -3.752 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.104 -9.388 -3.204 1.00 0.00 H new ATOM 182 N ASN A 12 -1.071 -9.063 -7.186 1.00 0.00 N ATOM 183 CA ASN A 12 -1.974 -9.242 -8.357 1.00 0.00 C ATOM 184 C ASN A 12 -2.903 -8.032 -8.470 1.00 0.00 C ATOM 185 O ASN A 12 -3.396 -7.708 -9.533 1.00 0.00 O ATOM 186 CB ASN A 12 -2.772 -10.512 -8.058 1.00 0.00 C ATOM 187 CG ASN A 12 -3.586 -10.905 -9.293 1.00 0.00 C ATOM 188 OD1 ASN A 12 -4.342 -10.109 -9.814 1.00 0.00 O ATOM 189 ND2 ASN A 12 -3.461 -12.106 -9.788 1.00 0.00 N ATOM 0 H ASN A 12 -1.443 -9.394 -6.296 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.432 -9.326 -9.299 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.097 -11.322 -7.781 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.436 -10.346 -7.209 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.998 -12.376 -10.612 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.826 -12.774 -9.351 1.00 0.00 H new ATOM 196 N ASP A 13 -3.133 -7.358 -7.377 1.00 0.00 N ATOM 197 CA ASP A 13 -4.019 -6.159 -7.405 1.00 0.00 C ATOM 198 C ASP A 13 -3.460 -5.086 -6.465 1.00 0.00 C ATOM 199 O ASP A 13 -4.139 -4.607 -5.579 1.00 0.00 O ATOM 200 CB ASP A 13 -5.377 -6.660 -6.910 1.00 0.00 C ATOM 201 CG ASP A 13 -6.428 -5.566 -7.110 1.00 0.00 C ATOM 202 OD1 ASP A 13 -6.052 -4.406 -7.132 1.00 0.00 O ATOM 203 OD2 ASP A 13 -7.593 -5.908 -7.237 1.00 0.00 O ATOM 0 H ASP A 13 -2.744 -7.587 -6.462 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.093 -5.712 -8.396 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.665 -7.560 -7.454 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.315 -6.931 -5.856 1.00 0.00 H new ATOM 208 N ASP A 14 -2.222 -4.715 -6.654 1.00 0.00 N ATOM 209 CA ASP A 14 -1.602 -3.680 -5.774 1.00 0.00 C ATOM 210 C ASP A 14 -2.598 -2.556 -5.477 1.00 0.00 C ATOM 211 O ASP A 14 -3.043 -1.855 -6.363 1.00 0.00 O ATOM 212 CB ASP A 14 -0.415 -3.141 -6.575 1.00 0.00 C ATOM 213 CG ASP A 14 0.864 -3.855 -6.137 1.00 0.00 C ATOM 214 OD1 ASP A 14 1.133 -3.867 -4.948 1.00 0.00 O ATOM 215 OD2 ASP A 14 1.553 -4.376 -6.999 1.00 0.00 O ATOM 0 H ASP A 14 -1.611 -5.085 -7.382 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.298 -4.092 -4.812 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -0.583 -3.294 -7.641 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.316 -2.067 -6.419 1.00 0.00 H new ATOM 220 N LYS A 15 -2.946 -2.375 -4.231 1.00 0.00 N ATOM 221 CA LYS A 15 -3.906 -1.291 -3.878 1.00 0.00 C ATOM 222 C LYS A 15 -3.168 -0.132 -3.207 1.00 0.00 C ATOM 223 O LYS A 15 -3.605 0.999 -3.251 1.00 0.00 O ATOM 224 CB LYS A 15 -4.896 -1.929 -2.906 1.00 0.00 C ATOM 225 CG LYS A 15 -6.209 -1.143 -2.932 1.00 0.00 C ATOM 226 CD LYS A 15 -7.328 -2.033 -3.478 1.00 0.00 C ATOM 227 CE LYS A 15 -7.941 -1.376 -4.716 1.00 0.00 C ATOM 228 NZ LYS A 15 -9.405 -1.327 -4.440 1.00 0.00 N ATOM 0 H LYS A 15 -2.608 -2.930 -3.445 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.407 -0.885 -4.757 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.075 -2.968 -3.182 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.482 -1.934 -1.898 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.460 -0.801 -1.928 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.101 -0.254 -3.554 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.934 -3.017 -3.732 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.093 -2.183 -2.716 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.535 -0.377 -4.875 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.728 -1.953 -5.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.896 -0.888 -5.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.764 -2.293 -4.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.578 -0.765 -3.582 1.00 0.00 H new ATOM 242 N CYS A 16 -2.050 -0.401 -2.586 1.00 0.00 N ATOM 243 CA CYS A 16 -1.295 0.699 -1.924 1.00 0.00 C ATOM 244 C CYS A 16 -1.238 1.908 -2.854 1.00 0.00 C ATOM 245 O CYS A 16 -1.229 1.767 -4.061 1.00 0.00 O ATOM 246 CB CYS A 16 0.107 0.143 -1.680 1.00 0.00 C ATOM 247 SG CYS A 16 1.025 1.283 -0.608 1.00 0.00 S ATOM 0 H CYS A 16 -1.631 -1.328 -2.509 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.761 1.022 -0.993 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.045 -0.841 -1.215 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.630 0.016 -2.628 1.00 0.00 H new ATOM 252 N CYS A 17 -1.205 3.093 -2.311 1.00 0.00 N ATOM 253 CA CYS A 17 -1.155 4.297 -3.184 1.00 0.00 C ATOM 254 C CYS A 17 -0.133 4.066 -4.299 1.00 0.00 C ATOM 255 O CYS A 17 0.649 3.139 -4.245 1.00 0.00 O ATOM 256 CB CYS A 17 -0.728 5.436 -2.260 1.00 0.00 C ATOM 257 SG CYS A 17 -1.896 5.559 -0.880 1.00 0.00 S ATOM 0 H CYS A 17 -1.210 3.279 -1.308 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.107 4.520 -3.666 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.279 5.256 -1.884 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.699 6.376 -2.812 1.00 0.00 H new ATOM 262 N ARG A 18 -0.137 4.881 -5.319 1.00 0.00 N ATOM 263 CA ARG A 18 0.837 4.662 -6.427 1.00 0.00 C ATOM 264 C ARG A 18 1.872 5.788 -6.529 1.00 0.00 C ATOM 265 O ARG A 18 2.275 6.144 -7.619 1.00 0.00 O ATOM 266 CB ARG A 18 -0.015 4.622 -7.691 1.00 0.00 C ATOM 267 CG ARG A 18 0.291 3.342 -8.465 1.00 0.00 C ATOM 268 CD ARG A 18 -0.354 2.151 -7.749 1.00 0.00 C ATOM 269 NE ARG A 18 -1.166 1.466 -8.792 1.00 0.00 N ATOM 270 CZ ARG A 18 -2.336 0.972 -8.486 1.00 0.00 C ATOM 271 NH1 ARG A 18 -3.281 1.758 -8.052 1.00 0.00 N ATOM 272 NH2 ARG A 18 -2.559 -0.308 -8.612 1.00 0.00 N ATOM 0 H ARG A 18 -0.763 5.678 -5.433 1.00 0.00 H new ATOM 0 HA ARG A 18 1.410 3.749 -6.264 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.073 4.660 -7.432 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.192 5.494 -8.311 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.090 3.419 -9.483 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.369 3.197 -8.539 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.402 1.483 -7.336 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.977 2.481 -6.918 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.809 1.383 -9.744 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.107 2.758 -7.952 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.195 1.373 -7.813 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.819 -0.924 -8.950 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.473 -0.692 -8.373 1.00 0.00 H new ATOM 286 N PRO A 19 2.298 6.305 -5.407 1.00 0.00 N ATOM 287 CA PRO A 19 3.317 7.373 -5.434 1.00 0.00 C ATOM 288 C PRO A 19 4.680 6.750 -5.737 1.00 0.00 C ATOM 289 O PRO A 19 5.518 7.335 -6.391 1.00 0.00 O ATOM 290 CB PRO A 19 3.279 7.946 -4.021 1.00 0.00 C ATOM 291 CG PRO A 19 2.756 6.834 -3.165 1.00 0.00 C ATOM 292 CD PRO A 19 1.890 5.963 -4.039 1.00 0.00 C ATOM 0 HA PRO A 19 3.138 8.138 -6.190 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.271 8.261 -3.696 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.633 8.822 -3.968 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.578 6.257 -2.741 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.181 7.231 -2.329 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.049 4.905 -3.829 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.831 6.165 -3.877 1.00 0.00 H new ATOM 300 N LYS A 20 4.885 5.551 -5.263 1.00 0.00 N ATOM 301 CA LYS A 20 6.173 4.835 -5.501 1.00 0.00 C ATOM 302 C LYS A 20 6.240 3.596 -4.604 1.00 0.00 C ATOM 303 O LYS A 20 7.294 3.220 -4.130 1.00 0.00 O ATOM 304 CB LYS A 20 7.279 5.824 -5.121 1.00 0.00 C ATOM 305 CG LYS A 20 6.936 6.494 -3.788 1.00 0.00 C ATOM 306 CD LYS A 20 8.136 7.311 -3.303 1.00 0.00 C ATOM 307 CE LYS A 20 8.348 8.512 -4.229 1.00 0.00 C ATOM 308 NZ LYS A 20 9.365 9.356 -3.539 1.00 0.00 N ATOM 0 H LYS A 20 4.204 5.029 -4.712 1.00 0.00 H new ATOM 0 HA LYS A 20 6.274 4.506 -6.535 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.234 5.304 -5.043 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.389 6.578 -5.900 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.067 7.141 -3.907 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.673 5.739 -3.047 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.968 7.652 -2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.030 6.688 -3.288 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.698 8.196 -5.212 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.419 9.060 -4.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.563 10.200 -4.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.001 9.648 -2.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.241 8.810 -3.412 1.00 0.00 H new ATOM 322 N LEU A 21 5.123 2.961 -4.362 1.00 0.00 N ATOM 323 CA LEU A 21 5.131 1.756 -3.488 1.00 0.00 C ATOM 324 C LEU A 21 4.685 0.519 -4.268 1.00 0.00 C ATOM 325 O LEU A 21 4.210 0.607 -5.384 1.00 0.00 O ATOM 326 CB LEU A 21 4.126 2.057 -2.374 1.00 0.00 C ATOM 327 CG LEU A 21 4.508 3.353 -1.657 1.00 0.00 C ATOM 328 CD1 LEU A 21 3.240 4.116 -1.271 1.00 0.00 C ATOM 329 CD2 LEU A 21 5.301 3.020 -0.391 1.00 0.00 C ATOM 0 H LEU A 21 4.210 3.225 -4.731 1.00 0.00 H new ATOM 0 HA LEU A 21 6.129 1.550 -3.102 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.123 2.146 -2.792 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.102 1.232 -1.662 1.00 0.00 H new ATOM 0 HG LEU A 21 5.117 3.968 -2.320 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.512 5.039 -0.760 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.670 4.353 -2.169 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.632 3.500 -0.608 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.574 3.943 0.121 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.690 2.406 0.270 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.205 2.474 -0.661 1.00 0.00 H new ATOM 341 N LYS A 22 4.825 -0.635 -3.678 1.00 0.00 N ATOM 342 CA LYS A 22 4.404 -1.882 -4.357 1.00 0.00 C ATOM 343 C LYS A 22 4.226 -2.996 -3.325 1.00 0.00 C ATOM 344 O LYS A 22 5.029 -3.153 -2.427 1.00 0.00 O ATOM 345 CB LYS A 22 5.536 -2.216 -5.328 1.00 0.00 C ATOM 346 CG LYS A 22 5.068 -1.967 -6.762 1.00 0.00 C ATOM 347 CD LYS A 22 5.864 -2.854 -7.722 1.00 0.00 C ATOM 348 CE LYS A 22 5.234 -2.793 -9.115 1.00 0.00 C ATOM 349 NZ LYS A 22 4.305 -3.955 -9.166 1.00 0.00 N ATOM 0 H LYS A 22 5.217 -0.764 -2.745 1.00 0.00 H new ATOM 0 HA LYS A 22 3.453 -1.772 -4.878 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.411 -1.604 -5.108 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.837 -3.257 -5.208 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.003 -2.182 -6.850 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.204 -0.917 -7.023 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.901 -2.522 -7.766 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.874 -3.882 -7.360 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.701 -1.854 -9.267 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.993 -2.859 -9.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.833 -3.982 -10.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.841 -4.835 -9.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.590 -3.861 -8.416 1.00 0.00 H new ATOM 363 N CYS A 23 3.179 -3.764 -3.438 1.00 0.00 N ATOM 364 CA CYS A 23 2.958 -4.858 -2.450 1.00 0.00 C ATOM 365 C CYS A 23 4.267 -5.593 -2.165 1.00 0.00 C ATOM 366 O CYS A 23 5.024 -5.915 -3.060 1.00 0.00 O ATOM 367 CB CYS A 23 1.949 -5.808 -3.099 1.00 0.00 C ATOM 368 SG CYS A 23 1.483 -7.088 -1.910 1.00 0.00 S ATOM 0 H CYS A 23 2.470 -3.683 -4.167 1.00 0.00 H new ATOM 0 HA CYS A 23 2.593 -4.470 -1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.066 -5.255 -3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.382 -6.263 -3.990 1.00 0.00 H new ATOM 373 N SER A 24 4.530 -5.865 -0.920 1.00 0.00 N ATOM 374 CA SER A 24 5.780 -6.584 -0.556 1.00 0.00 C ATOM 375 C SER A 24 5.435 -7.891 0.158 1.00 0.00 C ATOM 376 O SER A 24 4.896 -7.892 1.253 1.00 0.00 O ATOM 377 CB SER A 24 6.524 -5.636 0.380 1.00 0.00 C ATOM 378 OG SER A 24 7.621 -5.058 -0.315 1.00 0.00 O ATOM 0 H SER A 24 3.929 -5.619 -0.133 1.00 0.00 H new ATOM 0 HA SER A 24 6.383 -6.844 -1.426 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.852 -4.855 0.736 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.878 -6.176 1.258 1.00 0.00 H new ATOM 0 HG SER A 24 8.341 -4.859 0.319 1.00 0.00 H new ATOM 384 N LYS A 25 5.735 -9.002 -0.460 1.00 0.00 N ATOM 385 CA LYS A 25 5.424 -10.318 0.167 1.00 0.00 C ATOM 386 C LYS A 25 6.225 -10.491 1.457 1.00 0.00 C ATOM 387 O LYS A 25 5.816 -11.193 2.361 1.00 0.00 O ATOM 388 CB LYS A 25 5.847 -11.358 -0.872 1.00 0.00 C ATOM 389 CG LYS A 25 4.758 -11.486 -1.939 1.00 0.00 C ATOM 390 CD LYS A 25 5.179 -10.720 -3.194 1.00 0.00 C ATOM 391 CE LYS A 25 6.382 -11.416 -3.840 1.00 0.00 C ATOM 392 NZ LYS A 25 6.637 -10.668 -5.105 1.00 0.00 N ATOM 0 H LYS A 25 6.183 -9.054 -1.375 1.00 0.00 H new ATOM 0 HA LYS A 25 4.371 -10.412 0.434 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.790 -11.064 -1.333 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.014 -12.321 -0.390 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.592 -12.536 -2.180 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.815 -11.093 -1.560 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.350 -10.674 -3.900 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.435 -9.692 -2.937 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.252 -11.387 -3.184 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.168 -12.466 -4.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.448 -11.090 -5.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.795 -10.718 -5.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.845 -9.673 -4.884 1.00 0.00 H new ATOM 406 N LEU A 26 7.362 -9.856 1.552 1.00 0.00 N ATOM 407 CA LEU A 26 8.181 -9.987 2.789 1.00 0.00 C ATOM 408 C LEU A 26 7.276 -9.890 4.017 1.00 0.00 C ATOM 409 O LEU A 26 7.469 -10.580 4.998 1.00 0.00 O ATOM 410 CB LEU A 26 9.164 -8.817 2.742 1.00 0.00 C ATOM 411 CG LEU A 26 10.358 -9.190 1.862 1.00 0.00 C ATOM 412 CD1 LEU A 26 10.387 -8.284 0.630 1.00 0.00 C ATOM 413 CD2 LEU A 26 11.653 -9.010 2.655 1.00 0.00 C ATOM 0 H LEU A 26 7.757 -9.255 0.829 1.00 0.00 H new ATOM 0 HA LEU A 26 8.701 -10.943 2.849 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.671 -7.929 2.347 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.503 -8.572 3.749 1.00 0.00 H new ATOM 0 HG LEU A 26 10.265 -10.230 1.548 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.238 -8.550 0.003 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.465 -8.411 0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.479 -7.245 0.945 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.504 -9.276 2.028 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.745 -7.971 2.970 1.00 0.00 H new ATOM 0 HD23 LEU A 26 11.634 -9.655 3.533 1.00 0.00 H new ATOM 425 N PHE A 27 6.282 -9.047 3.966 1.00 0.00 N ATOM 426 CA PHE A 27 5.358 -8.917 5.128 1.00 0.00 C ATOM 427 C PHE A 27 3.912 -8.810 4.650 1.00 0.00 C ATOM 428 O PHE A 27 3.010 -8.556 5.424 1.00 0.00 O ATOM 429 CB PHE A 27 5.759 -7.627 5.826 1.00 0.00 C ATOM 430 CG PHE A 27 6.887 -7.902 6.790 1.00 0.00 C ATOM 431 CD1 PHE A 27 8.211 -7.884 6.339 1.00 0.00 C ATOM 432 CD2 PHE A 27 6.607 -8.177 8.133 1.00 0.00 C ATOM 433 CE1 PHE A 27 9.258 -8.139 7.232 1.00 0.00 C ATOM 434 CE2 PHE A 27 7.653 -8.433 9.026 1.00 0.00 C ATOM 435 CZ PHE A 27 8.979 -8.415 8.576 1.00 0.00 C ATOM 0 H PHE A 27 6.070 -8.443 3.172 1.00 0.00 H new ATOM 0 HA PHE A 27 5.424 -9.782 5.788 1.00 0.00 H new ATOM 0 HB2 PHE A 27 6.069 -6.885 5.090 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.905 -7.210 6.359 1.00 0.00 H new ATOM 0 HD1 PHE A 27 8.425 -7.673 5.302 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.584 -8.192 8.480 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.280 -8.123 6.885 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.438 -8.645 10.063 1.00 0.00 H new ATOM 0 HZ PHE A 27 9.786 -8.614 9.265 1.00 0.00 H new ATOM 445 N LYS A 28 3.677 -8.998 3.381 1.00 0.00 N ATOM 446 CA LYS A 28 2.280 -8.902 2.863 1.00 0.00 C ATOM 447 C LYS A 28 1.817 -7.446 2.915 1.00 0.00 C ATOM 448 O LYS A 28 0.640 -7.156 2.860 1.00 0.00 O ATOM 449 CB LYS A 28 1.420 -9.769 3.798 1.00 0.00 C ATOM 450 CG LYS A 28 2.225 -10.974 4.297 1.00 0.00 C ATOM 451 CD LYS A 28 1.372 -12.242 4.200 1.00 0.00 C ATOM 452 CE LYS A 28 1.652 -13.138 5.407 1.00 0.00 C ATOM 453 NZ LYS A 28 0.660 -12.722 6.438 1.00 0.00 N ATOM 0 H LYS A 28 4.387 -9.213 2.681 1.00 0.00 H new ATOM 0 HA LYS A 28 2.203 -9.241 1.830 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.080 -9.174 4.646 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.529 -10.111 3.271 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.132 -11.088 3.703 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.537 -10.813 5.329 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.315 -11.980 4.166 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.598 -12.776 3.277 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.537 -14.191 5.151 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.673 -13.007 5.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.791 -13.294 7.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.798 -11.717 6.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.303 -12.864 6.071 1.00 0.00 H new ATOM 467 N LEU A 29 2.741 -6.526 3.012 1.00 0.00 N ATOM 468 CA LEU A 29 2.355 -5.084 3.061 1.00 0.00 C ATOM 469 C LEU A 29 2.937 -4.358 1.855 1.00 0.00 C ATOM 470 O LEU A 29 3.756 -4.893 1.137 1.00 0.00 O ATOM 471 CB LEU A 29 2.954 -4.534 4.358 1.00 0.00 C ATOM 472 CG LEU A 29 2.655 -5.496 5.507 1.00 0.00 C ATOM 473 CD1 LEU A 29 3.201 -4.918 6.812 1.00 0.00 C ATOM 474 CD2 LEU A 29 1.141 -5.682 5.626 1.00 0.00 C ATOM 0 H LEU A 29 3.743 -6.710 3.059 1.00 0.00 H new ATOM 0 HA LEU A 29 1.274 -4.948 3.037 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.031 -4.406 4.248 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.537 -3.551 4.575 1.00 0.00 H new ATOM 0 HG LEU A 29 3.129 -6.458 5.312 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.988 -5.604 7.631 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.279 -4.780 6.726 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.727 -3.957 7.011 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.922 -6.368 6.444 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.671 -4.719 5.824 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.751 -6.092 4.695 1.00 0.00 H new ATOM 486 N CYS A 30 2.521 -3.150 1.617 1.00 0.00 N ATOM 487 CA CYS A 30 3.055 -2.414 0.445 1.00 0.00 C ATOM 488 C CYS A 30 4.290 -1.596 0.835 1.00 0.00 C ATOM 489 O CYS A 30 4.265 -0.803 1.754 1.00 0.00 O ATOM 490 CB CYS A 30 1.891 -1.536 -0.026 1.00 0.00 C ATOM 491 SG CYS A 30 1.895 0.089 0.771 1.00 0.00 S ATOM 0 H CYS A 30 1.838 -2.643 2.180 1.00 0.00 H new ATOM 0 HA CYS A 30 3.394 -3.075 -0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.948 -1.409 -1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.948 -2.041 0.186 1.00 0.00 H new ATOM 496 N ASN A 31 5.373 -1.796 0.140 1.00 0.00 N ATOM 497 CA ASN A 31 6.617 -1.041 0.461 1.00 0.00 C ATOM 498 C ASN A 31 6.975 -0.103 -0.693 1.00 0.00 C ATOM 499 O ASN A 31 6.114 0.379 -1.399 1.00 0.00 O ATOM 500 CB ASN A 31 7.695 -2.109 0.631 1.00 0.00 C ATOM 501 CG ASN A 31 8.776 -1.602 1.587 1.00 0.00 C ATOM 502 OD1 ASN A 31 8.498 -0.831 2.485 1.00 0.00 O ATOM 503 ND2 ASN A 31 10.007 -2.007 1.430 1.00 0.00 N ATOM 0 H ASN A 31 5.452 -2.451 -0.638 1.00 0.00 H new ATOM 0 HA ASN A 31 6.508 -0.425 1.353 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.253 -3.027 1.020 1.00 0.00 H new ATOM 0 HB3 ASN A 31 8.136 -2.352 -0.336 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.737 -1.677 2.061 1.00 0.00 H new ATOM 0 HD22 ASN A 31 10.239 -2.654 0.676 1.00 0.00 H new