USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 244 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 170:sc= -0.0424 USER MOD Single : A 11 LYS NZ :NH3+ 157:sc= -1.45 (180deg=-2.68!) USER MOD Single : A 16 ASN : amide:sc= -0.222 X(o=-0.22,f=-0.0092) USER MOD Single : A 17 LYS NZ :NH3+ 154:sc= -0.289 (180deg=-1.51!) USER MOD Single : A 18 GLN : amide:sc= -0.0668 K(o=-0.067,f=-0.9) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 29:sc= -0.468 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot -77:sc= 1.39 USER MOD Single : A 30 ASN : amide:sc= -8.36! C(o=-8.4!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.832 -3.040 -14.541 1.00 1.00 N ATOM 2 CA ALA A 1 -1.271 -4.415 -14.500 1.00 1.00 C ATOM 3 C ALA A 1 -0.109 -4.502 -13.516 1.00 1.00 C ATOM 4 O ALA A 1 0.939 -3.890 -13.721 1.00 1.00 O ATOM 5 CB ALA A 1 -0.818 -4.840 -15.889 1.00 1.00 C ATOM 0 H1 ALA A 1 -2.621 -3.007 -15.218 1.00 1.00 H new ATOM 0 H2 ALA A 1 -2.176 -2.777 -13.595 1.00 1.00 H new ATOM 0 H3 ALA A 1 -1.093 -2.372 -14.839 1.00 1.00 H new ATOM 0 HA ALA A 1 -2.055 -5.092 -14.161 1.00 1.00 H new ATOM 0 HB1 ALA A 1 -0.409 -5.849 -15.845 1.00 1.00 H new ATOM 0 HB2 ALA A 1 -1.669 -4.822 -16.570 1.00 1.00 H new ATOM 0 HB3 ALA A 1 -0.052 -4.153 -16.248 1.00 1.00 H new ATOM 13 N ASP A 2 -0.303 -5.268 -12.447 1.00 1.00 N ATOM 14 CA ASP A 2 0.729 -5.436 -11.431 1.00 1.00 C ATOM 15 C ASP A 2 0.837 -6.896 -11.002 1.00 1.00 C ATOM 16 O ASP A 2 -0.121 -7.660 -11.116 1.00 1.00 O ATOM 17 CB ASP A 2 0.425 -4.557 -10.216 1.00 1.00 C ATOM 18 CG ASP A 2 -1.009 -4.695 -9.746 1.00 1.00 C ATOM 19 OD1 ASP A 2 -1.925 -4.355 -10.525 1.00 1.00 O ATOM 20 OD2 ASP A 2 -1.218 -5.143 -8.599 1.00 1.00 O ATOM 0 H ASP A 2 -1.165 -5.782 -12.262 1.00 1.00 H new ATOM 0 HA ASP A 2 1.682 -5.131 -11.863 1.00 1.00 H new ATOM 0 HB2 ASP A 2 1.098 -4.823 -9.401 1.00 1.00 H new ATOM 0 HB3 ASP A 2 0.624 -3.515 -10.466 1.00 1.00 H new ATOM 25 N ASP A 3 2.011 -7.277 -10.508 1.00 1.00 N ATOM 26 CA ASP A 3 2.245 -8.645 -10.061 1.00 1.00 C ATOM 27 C ASP A 3 2.232 -8.730 -8.539 1.00 1.00 C ATOM 28 O ASP A 3 1.695 -9.677 -7.964 1.00 1.00 O ATOM 29 CB ASP A 3 3.581 -9.158 -10.601 1.00 1.00 C ATOM 30 CG ASP A 3 3.594 -10.665 -10.774 1.00 1.00 C ATOM 31 OD1 ASP A 3 2.921 -11.359 -9.984 1.00 1.00 O ATOM 32 OD2 ASP A 3 4.277 -11.150 -11.701 1.00 1.00 O ATOM 0 H ASP A 3 2.815 -6.657 -10.407 1.00 1.00 H new ATOM 0 HA ASP A 3 1.440 -9.270 -10.448 1.00 1.00 H new ATOM 0 HB2 ASP A 3 3.789 -8.683 -11.560 1.00 1.00 H new ATOM 0 HB3 ASP A 3 4.381 -8.866 -9.921 1.00 1.00 H new ATOM 37 N ASP A 4 2.828 -7.734 -7.890 1.00 1.00 N ATOM 38 CA ASP A 4 2.887 -7.693 -6.444 1.00 1.00 C ATOM 39 C ASP A 4 3.094 -6.265 -5.948 1.00 1.00 C ATOM 40 O ASP A 4 2.982 -5.308 -6.714 1.00 1.00 O ATOM 41 CB ASP A 4 4.011 -8.596 -5.939 1.00 1.00 C ATOM 42 CG ASP A 4 3.545 -9.554 -4.861 1.00 1.00 C ATOM 43 OD1 ASP A 4 2.941 -9.088 -3.872 1.00 1.00 O ATOM 44 OD2 ASP A 4 3.783 -10.772 -5.006 1.00 1.00 O ATOM 0 H ASP A 4 3.277 -6.943 -8.352 1.00 1.00 H new ATOM 0 HA ASP A 4 1.937 -8.055 -6.051 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.419 -9.165 -6.775 1.00 1.00 H new ATOM 0 HB3 ASP A 4 4.820 -7.979 -5.548 1.00 1.00 H new ATOM 49 N CYS A 5 3.399 -6.129 -4.661 1.00 1.00 N ATOM 50 CA CYS A 5 3.623 -4.819 -4.061 1.00 1.00 C ATOM 51 C CYS A 5 2.395 -3.929 -4.219 1.00 1.00 C ATOM 52 O CYS A 5 1.327 -4.392 -4.620 1.00 1.00 O ATOM 53 CB CYS A 5 4.838 -4.145 -4.699 1.00 1.00 C ATOM 54 SG CYS A 5 6.317 -5.207 -4.784 1.00 1.00 S ATOM 0 H CYS A 5 3.497 -6.911 -4.013 1.00 1.00 H new ATOM 0 HA CYS A 5 3.810 -4.963 -2.997 1.00 1.00 H new ATOM 0 HB2 CYS A 5 4.575 -3.825 -5.707 1.00 1.00 H new ATOM 0 HB3 CYS A 5 5.081 -3.246 -4.132 1.00 1.00 H new ATOM 59 N LEU A 6 2.554 -2.649 -3.900 1.00 1.00 N ATOM 60 CA LEU A 6 1.458 -1.694 -4.006 1.00 1.00 C ATOM 61 C LEU A 6 1.987 -0.263 -4.100 1.00 1.00 C ATOM 62 O LEU A 6 2.338 0.342 -3.087 1.00 1.00 O ATOM 63 CB LEU A 6 0.524 -1.828 -2.801 1.00 1.00 C ATOM 64 CG LEU A 6 -0.694 -2.725 -3.028 1.00 1.00 C ATOM 65 CD1 LEU A 6 -0.419 -4.134 -2.525 1.00 1.00 C ATOM 66 CD2 LEU A 6 -1.923 -2.144 -2.344 1.00 1.00 C ATOM 0 H LEU A 6 3.431 -2.249 -3.566 1.00 1.00 H new ATOM 0 HA LEU A 6 0.902 -1.915 -4.917 1.00 1.00 H new ATOM 0 HB2 LEU A 6 1.094 -2.221 -1.959 1.00 1.00 H new ATOM 0 HB3 LEU A 6 0.178 -0.835 -2.516 1.00 1.00 H new ATOM 0 HG LEU A 6 -0.890 -2.773 -4.099 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.296 -4.758 -2.694 1.00 1.00 H new ATOM 0 HD12 LEU A 6 0.433 -4.552 -3.061 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -0.197 -4.103 -1.458 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -2.779 -2.797 -2.517 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -1.739 -2.064 -1.273 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.133 -1.155 -2.751 1.00 1.00 H new ATOM 78 N PRO A 7 2.049 0.302 -5.319 1.00 1.00 N ATOM 79 CA PRO A 7 2.536 1.670 -5.527 1.00 1.00 C ATOM 80 C PRO A 7 1.670 2.703 -4.823 1.00 1.00 C ATOM 81 O PRO A 7 0.614 2.380 -4.278 1.00 1.00 O ATOM 82 CB PRO A 7 2.467 1.860 -7.046 1.00 1.00 C ATOM 83 CG PRO A 7 1.510 0.824 -7.526 1.00 1.00 C ATOM 84 CD PRO A 7 1.650 -0.338 -6.585 1.00 1.00 C ATOM 0 HA PRO A 7 3.537 1.807 -5.118 1.00 1.00 H new ATOM 0 HB2 PRO A 7 2.124 2.862 -7.302 1.00 1.00 H new ATOM 0 HB3 PRO A 7 3.448 1.732 -7.504 1.00 1.00 H new ATOM 0 HG2 PRO A 7 0.489 1.206 -7.525 1.00 1.00 H new ATOM 0 HG3 PRO A 7 1.738 0.527 -8.550 1.00 1.00 H new ATOM 0 HD2 PRO A 7 0.714 -0.887 -6.481 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.400 -1.049 -6.931 1.00 1.00 H new ATOM 92 N ARG A 8 2.132 3.944 -4.833 1.00 1.00 N ATOM 93 CA ARG A 8 1.422 5.028 -4.194 1.00 1.00 C ATOM 94 C ARG A 8 0.128 5.347 -4.934 1.00 1.00 C ATOM 95 O ARG A 8 0.045 6.332 -5.668 1.00 1.00 O ATOM 96 CB ARG A 8 2.306 6.275 -4.124 1.00 1.00 C ATOM 97 CG ARG A 8 1.942 7.215 -2.987 1.00 1.00 C ATOM 98 CD ARG A 8 0.958 8.282 -3.440 1.00 1.00 C ATOM 99 NE ARG A 8 1.197 9.563 -2.781 1.00 1.00 N ATOM 100 CZ ARG A 8 0.706 10.722 -3.213 1.00 1.00 C ATOM 101 NH1 ARG A 8 -0.051 10.765 -4.303 1.00 1.00 N ATOM 102 NH2 ARG A 8 0.972 11.842 -2.554 1.00 1.00 N ATOM 0 H ARG A 8 3.005 4.221 -5.283 1.00 1.00 H new ATOM 0 HA ARG A 8 1.169 4.713 -3.181 1.00 1.00 H new ATOM 0 HB2 ARG A 8 3.346 5.967 -4.011 1.00 1.00 H new ATOM 0 HB3 ARG A 8 2.234 6.815 -5.068 1.00 1.00 H new ATOM 0 HG2 ARG A 8 1.509 6.644 -2.166 1.00 1.00 H new ATOM 0 HG3 ARG A 8 2.845 7.690 -2.603 1.00 1.00 H new ATOM 0 HD2 ARG A 8 1.034 8.410 -4.520 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -0.059 7.950 -3.229 1.00 1.00 H new ATOM 0 HE ARG A 8 1.774 9.570 -1.940 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -0.259 9.907 -4.814 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -0.425 11.656 -4.630 1.00 1.00 H new ATOM 0 HH21 ARG A 8 1.553 11.815 -1.716 1.00 1.00 H new ATOM 0 HH22 ARG A 8 0.596 12.730 -2.885 1.00 1.00 H new ATOM 116 N GLY A 9 -0.881 4.503 -4.736 1.00 1.00 N ATOM 117 CA GLY A 9 -2.159 4.708 -5.391 1.00 1.00 C ATOM 118 C GLY A 9 -3.227 3.755 -4.895 1.00 1.00 C ATOM 119 O GLY A 9 -4.389 4.133 -4.747 1.00 1.00 O ATOM 0 H GLY A 9 -0.835 3.681 -4.134 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -2.488 5.734 -5.225 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.036 4.582 -6.467 1.00 1.00 H new ATOM 123 N SER A 10 -2.831 2.515 -4.637 1.00 1.00 N ATOM 124 CA SER A 10 -3.759 1.500 -4.154 1.00 1.00 C ATOM 125 C SER A 10 -4.051 1.692 -2.669 1.00 1.00 C ATOM 126 O SER A 10 -3.253 2.281 -1.940 1.00 1.00 O ATOM 127 CB SER A 10 -3.191 0.101 -4.398 1.00 1.00 C ATOM 128 OG SER A 10 -4.148 -0.899 -4.097 1.00 1.00 O ATOM 0 H SER A 10 -1.872 2.187 -4.754 1.00 1.00 H new ATOM 0 HA SER A 10 -4.693 1.606 -4.706 1.00 1.00 H new ATOM 0 HB2 SER A 10 -2.879 0.008 -5.438 1.00 1.00 H new ATOM 0 HB3 SER A 10 -2.302 -0.046 -3.784 1.00 1.00 H new ATOM 0 HG SER A 10 -3.822 -1.768 -4.411 1.00 1.00 H new ATOM 134 N LYS A 11 -5.202 1.194 -2.228 1.00 1.00 N ATOM 135 CA LYS A 11 -5.604 1.312 -0.835 1.00 1.00 C ATOM 136 C LYS A 11 -4.732 0.440 0.062 1.00 1.00 C ATOM 137 O LYS A 11 -3.927 -0.356 -0.422 1.00 1.00 O ATOM 138 CB LYS A 11 -7.074 0.923 -0.672 1.00 1.00 C ATOM 139 CG LYS A 11 -7.440 -0.382 -1.361 1.00 1.00 C ATOM 140 CD LYS A 11 -8.781 -0.910 -0.880 1.00 1.00 C ATOM 141 CE LYS A 11 -8.764 -2.422 -0.729 1.00 1.00 C ATOM 142 NZ LYS A 11 -8.567 -2.837 0.687 1.00 1.00 N ATOM 0 H LYS A 11 -5.873 0.704 -2.819 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.475 2.352 -0.534 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.303 0.840 0.390 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -7.699 1.722 -1.071 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -7.474 -0.228 -2.439 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -6.666 -1.125 -1.170 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -9.032 -0.451 0.076 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -9.560 -0.623 -1.586 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -9.702 -2.834 -1.101 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -7.966 -2.839 -1.344 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -8.938 -3.799 0.821 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -7.552 -2.822 0.915 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -9.073 -2.180 1.315 1.00 1.00 H new ATOM 156 N CYS A 12 -4.895 0.596 1.373 1.00 1.00 N ATOM 157 CA CYS A 12 -4.118 -0.179 2.334 1.00 1.00 C ATOM 158 C CYS A 12 -4.947 -0.525 3.568 1.00 1.00 C ATOM 159 O CYS A 12 -4.436 -0.536 4.688 1.00 1.00 O ATOM 160 CB CYS A 12 -2.864 0.594 2.748 1.00 1.00 C ATOM 161 SG CYS A 12 -1.470 0.422 1.589 1.00 1.00 S ATOM 0 H CYS A 12 -5.556 1.250 1.793 1.00 1.00 H new ATOM 0 HA CYS A 12 -3.823 -1.110 1.851 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -3.116 1.650 2.843 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -2.548 0.252 3.733 1.00 1.00 H new ATOM 166 N LEU A 13 -6.227 -0.815 3.356 1.00 1.00 N ATOM 167 CA LEU A 13 -7.122 -1.170 4.452 1.00 1.00 C ATOM 168 C LEU A 13 -6.752 -2.549 5.012 1.00 1.00 C ATOM 169 O LEU A 13 -5.582 -2.930 4.998 1.00 1.00 O ATOM 170 CB LEU A 13 -8.578 -1.140 3.967 1.00 1.00 C ATOM 171 CG LEU A 13 -9.555 -0.379 4.872 1.00 1.00 C ATOM 172 CD1 LEU A 13 -9.423 -0.829 6.320 1.00 1.00 C ATOM 173 CD2 LEU A 13 -9.327 1.120 4.760 1.00 1.00 C ATOM 0 H LEU A 13 -6.667 -0.811 2.436 1.00 1.00 H new ATOM 0 HA LEU A 13 -7.015 -0.442 5.256 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -8.604 -0.691 2.974 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -8.930 -2.166 3.862 1.00 1.00 H new ATOM 0 HG LEU A 13 -10.568 -0.604 4.538 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -10.127 -0.273 6.939 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -9.640 -1.895 6.391 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -8.407 -0.642 6.668 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -10.029 1.644 5.409 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -8.307 1.356 5.063 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -9.482 1.435 3.728 1.00 1.00 H new ATOM 185 N GLY A 14 -7.741 -3.296 5.508 1.00 1.00 N ATOM 186 CA GLY A 14 -7.470 -4.613 6.060 1.00 1.00 C ATOM 187 C GLY A 14 -6.703 -5.509 5.107 1.00 1.00 C ATOM 188 O GLY A 14 -6.072 -6.477 5.529 1.00 1.00 O ATOM 0 H GLY A 14 -8.720 -3.012 5.536 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -6.902 -4.504 6.984 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -8.413 -5.093 6.321 1.00 1.00 H new ATOM 192 N GLU A 15 -6.763 -5.183 3.820 1.00 1.00 N ATOM 193 CA GLU A 15 -6.081 -5.948 2.783 1.00 1.00 C ATOM 194 C GLU A 15 -4.720 -6.460 3.239 1.00 1.00 C ATOM 195 O GLU A 15 -3.900 -5.703 3.759 1.00 1.00 O ATOM 196 CB GLU A 15 -5.908 -5.085 1.534 1.00 1.00 C ATOM 197 CG GLU A 15 -6.726 -5.574 0.360 1.00 1.00 C ATOM 198 CD GLU A 15 -5.875 -5.933 -0.843 1.00 1.00 C ATOM 199 OE1 GLU A 15 -5.182 -5.036 -1.369 1.00 1.00 O ATOM 200 OE2 GLU A 15 -5.901 -7.110 -1.259 1.00 1.00 O ATOM 0 H GLU A 15 -7.286 -4.381 3.467 1.00 1.00 H new ATOM 0 HA GLU A 15 -6.701 -6.816 2.561 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -6.193 -4.059 1.766 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -4.855 -5.068 1.254 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -7.303 -6.447 0.664 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -7.441 -4.802 0.075 1.00 1.00 H new ATOM 207 N ASN A 16 -4.484 -7.746 3.018 1.00 1.00 N ATOM 208 CA ASN A 16 -3.216 -8.359 3.382 1.00 1.00 C ATOM 209 C ASN A 16 -2.160 -8.069 2.319 1.00 1.00 C ATOM 210 O ASN A 16 -0.993 -8.429 2.477 1.00 1.00 O ATOM 211 CB ASN A 16 -3.384 -9.869 3.558 1.00 1.00 C ATOM 212 CG ASN A 16 -4.097 -10.225 4.848 1.00 1.00 C ATOM 213 OD1 ASN A 16 -5.096 -10.944 4.841 1.00 1.00 O ATOM 214 ND2 ASN A 16 -3.585 -9.723 5.965 1.00 1.00 N ATOM 0 H ASN A 16 -5.154 -8.384 2.589 1.00 1.00 H new ATOM 0 HA ASN A 16 -2.886 -7.931 4.329 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -3.944 -10.270 2.714 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -2.403 -10.345 3.545 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -4.021 -9.929 6.864 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -2.755 -9.131 5.925 1.00 1.00 H new ATOM 221 N LYS A 17 -2.575 -7.414 1.235 1.00 1.00 N ATOM 222 CA LYS A 17 -1.660 -7.076 0.151 1.00 1.00 C ATOM 223 C LYS A 17 -0.676 -5.997 0.590 1.00 1.00 C ATOM 224 O LYS A 17 -1.013 -4.813 0.627 1.00 1.00 O ATOM 225 CB LYS A 17 -2.441 -6.603 -1.076 1.00 1.00 C ATOM 226 CG LYS A 17 -3.108 -7.731 -1.845 1.00 1.00 C ATOM 227 CD LYS A 17 -2.155 -8.361 -2.849 1.00 1.00 C ATOM 228 CE LYS A 17 -1.534 -9.636 -2.303 1.00 1.00 C ATOM 229 NZ LYS A 17 -2.565 -10.578 -1.785 1.00 1.00 N ATOM 0 H LYS A 17 -3.537 -7.109 1.086 1.00 1.00 H new ATOM 0 HA LYS A 17 -1.097 -7.972 -0.110 1.00 1.00 H new ATOM 0 HB2 LYS A 17 -3.203 -5.891 -0.759 1.00 1.00 H new ATOM 0 HB3 LYS A 17 -1.764 -6.070 -1.744 1.00 1.00 H new ATOM 0 HG2 LYS A 17 -3.458 -8.492 -1.147 1.00 1.00 H new ATOM 0 HG3 LYS A 17 -3.986 -7.348 -2.366 1.00 1.00 H new ATOM 0 HD2 LYS A 17 -2.691 -8.582 -3.772 1.00 1.00 H new ATOM 0 HD3 LYS A 17 -1.368 -7.650 -3.100 1.00 1.00 H new ATOM 0 HE2 LYS A 17 -0.958 -10.125 -3.089 1.00 1.00 H new ATOM 0 HE3 LYS A 17 -0.836 -9.387 -1.504 1.00 1.00 H new ATOM 0 HZ1 LYS A 17 -2.202 -11.551 -1.835 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 -2.786 -10.341 -0.797 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 -3.427 -10.500 -2.361 1.00 1.00 H new ATOM 243 N GLN A 18 0.541 -6.413 0.925 1.00 1.00 N ATOM 244 CA GLN A 18 1.574 -5.481 1.364 1.00 1.00 C ATOM 245 C GLN A 18 2.280 -4.847 0.170 1.00 1.00 C ATOM 246 O GLN A 18 2.386 -5.455 -0.896 1.00 1.00 O ATOM 247 CB GLN A 18 2.593 -6.198 2.251 1.00 1.00 C ATOM 248 CG GLN A 18 3.321 -7.332 1.548 1.00 1.00 C ATOM 249 CD GLN A 18 3.577 -8.515 2.460 1.00 1.00 C ATOM 250 OE1 GLN A 18 3.585 -8.380 3.684 1.00 1.00 O ATOM 251 NE2 GLN A 18 3.788 -9.685 1.868 1.00 1.00 N ATOM 0 H GLN A 18 0.836 -7.389 0.901 1.00 1.00 H new ATOM 0 HA GLN A 18 1.093 -4.690 1.940 1.00 1.00 H new ATOM 0 HB2 GLN A 18 3.325 -5.473 2.608 1.00 1.00 H new ATOM 0 HB3 GLN A 18 2.083 -6.594 3.129 1.00 1.00 H new ATOM 0 HG2 GLN A 18 2.733 -7.660 0.691 1.00 1.00 H new ATOM 0 HG3 GLN A 18 4.271 -6.964 1.161 1.00 1.00 H new ATOM 0 HE21 GLN A 18 3.772 -9.752 0.850 1.00 1.00 H new ATOM 0 HE22 GLN A 18 3.966 -10.517 2.431 1.00 1.00 H new ATOM 260 N CYS A 19 2.760 -3.622 0.355 1.00 1.00 N ATOM 261 CA CYS A 19 3.456 -2.905 -0.706 1.00 1.00 C ATOM 262 C CYS A 19 4.850 -3.483 -0.929 1.00 1.00 C ATOM 263 O CYS A 19 5.248 -4.443 -0.269 1.00 1.00 O ATOM 264 CB CYS A 19 3.555 -1.418 -0.364 1.00 1.00 C ATOM 265 SG CYS A 19 1.952 -0.629 -0.006 1.00 1.00 S ATOM 0 H CYS A 19 2.680 -3.105 1.231 1.00 1.00 H new ATOM 0 HA CYS A 19 2.884 -3.021 -1.626 1.00 1.00 H new ATOM 0 HB2 CYS A 19 4.208 -1.298 0.500 1.00 1.00 H new ATOM 0 HB3 CYS A 19 4.027 -0.895 -1.196 1.00 1.00 H new ATOM 270 N CYS A 20 5.587 -2.893 -1.863 1.00 1.00 N ATOM 271 CA CYS A 20 6.937 -3.349 -2.174 1.00 1.00 C ATOM 272 C CYS A 20 7.895 -3.030 -1.030 1.00 1.00 C ATOM 273 O CYS A 20 7.505 -2.428 -0.030 1.00 1.00 O ATOM 274 CB CYS A 20 7.431 -2.702 -3.470 1.00 1.00 C ATOM 275 SG CYS A 20 7.864 -3.892 -4.781 1.00 1.00 S ATOM 0 H CYS A 20 5.272 -2.097 -2.418 1.00 1.00 H new ATOM 0 HA CYS A 20 6.908 -4.430 -2.307 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.659 -2.030 -3.845 1.00 1.00 H new ATOM 0 HB3 CYS A 20 8.305 -2.090 -3.247 1.00 1.00 H new ATOM 280 N LYS A 21 9.149 -3.442 -1.183 1.00 1.00 N ATOM 281 CA LYS A 21 10.161 -3.206 -0.166 1.00 1.00 C ATOM 282 C LYS A 21 10.519 -1.726 -0.083 1.00 1.00 C ATOM 283 O LYS A 21 11.007 -1.140 -1.049 1.00 1.00 O ATOM 284 CB LYS A 21 11.415 -4.031 -0.462 1.00 1.00 C ATOM 285 CG LYS A 21 12.424 -4.032 0.674 1.00 1.00 C ATOM 286 CD LYS A 21 11.914 -4.818 1.871 1.00 1.00 C ATOM 287 CE LYS A 21 13.017 -5.063 2.888 1.00 1.00 C ATOM 288 NZ LYS A 21 12.648 -6.126 3.863 1.00 1.00 N ATOM 0 H LYS A 21 9.487 -3.942 -2.005 1.00 1.00 H new ATOM 0 HA LYS A 21 9.750 -3.514 0.795 1.00 1.00 H new ATOM 0 HB2 LYS A 21 11.121 -5.058 -0.677 1.00 1.00 H new ATOM 0 HB3 LYS A 21 11.893 -3.641 -1.361 1.00 1.00 H new ATOM 0 HG2 LYS A 21 13.363 -4.463 0.328 1.00 1.00 H new ATOM 0 HG3 LYS A 21 12.636 -3.006 0.975 1.00 1.00 H new ATOM 0 HD2 LYS A 21 11.096 -4.273 2.344 1.00 1.00 H new ATOM 0 HD3 LYS A 21 11.509 -5.773 1.535 1.00 1.00 H new ATOM 0 HE2 LYS A 21 13.932 -5.348 2.369 1.00 1.00 H new ATOM 0 HE3 LYS A 21 13.229 -4.137 3.423 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 13.427 -6.262 4.539 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 11.789 -5.843 4.377 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 12.470 -7.016 3.355 1.00 1.00 H new ATOM 302 N GLY A 22 10.274 -1.127 1.078 1.00 1.00 N ATOM 303 CA GLY A 22 10.576 0.279 1.267 1.00 1.00 C ATOM 304 C GLY A 22 9.329 1.123 1.450 1.00 1.00 C ATOM 305 O GLY A 22 9.391 2.224 1.996 1.00 1.00 O ATOM 0 H GLY A 22 9.871 -1.591 1.892 1.00 1.00 H new ATOM 0 HA2 GLY A 22 11.220 0.395 2.139 1.00 1.00 H new ATOM 0 HA3 GLY A 22 11.136 0.646 0.406 1.00 1.00 H new ATOM 309 N THR A 23 8.193 0.607 0.990 1.00 1.00 N ATOM 310 CA THR A 23 6.928 1.320 1.104 1.00 1.00 C ATOM 311 C THR A 23 6.214 0.965 2.401 1.00 1.00 C ATOM 312 O THR A 23 6.565 -0.004 3.074 1.00 1.00 O ATOM 313 CB THR A 23 6.028 0.999 -0.089 1.00 1.00 C ATOM 314 OG1 THR A 23 6.241 -0.328 -0.535 1.00 1.00 O ATOM 315 CG2 THR A 23 6.246 1.921 -1.269 1.00 1.00 C ATOM 0 H THR A 23 8.124 -0.303 0.535 1.00 1.00 H new ATOM 0 HA THR A 23 7.145 2.388 1.112 1.00 1.00 H new ATOM 0 HB THR A 23 5.009 1.135 0.273 1.00 1.00 H new ATOM 0 HG1 THR A 23 6.533 -0.883 0.218 1.00 1.00 H new ATOM 0 HG21 THR A 23 5.576 1.638 -2.081 1.00 1.00 H new ATOM 0 HG22 THR A 23 6.040 2.949 -0.970 1.00 1.00 H new ATOM 0 HG23 THR A 23 7.279 1.841 -1.607 1.00 1.00 H new ATOM 323 N THR A 24 5.207 1.759 2.742 1.00 1.00 N ATOM 324 CA THR A 24 4.432 1.537 3.958 1.00 1.00 C ATOM 325 C THR A 24 2.943 1.732 3.693 1.00 1.00 C ATOM 326 O THR A 24 2.541 2.676 3.013 1.00 1.00 O ATOM 327 CB THR A 24 4.895 2.488 5.063 1.00 1.00 C ATOM 328 OG1 THR A 24 6.219 2.929 4.824 1.00 1.00 O ATOM 329 CG2 THR A 24 4.861 1.864 6.441 1.00 1.00 C ATOM 0 H THR A 24 4.907 2.564 2.193 1.00 1.00 H new ATOM 0 HA THR A 24 4.594 0.509 4.283 1.00 1.00 H new ATOM 0 HB THR A 24 4.192 3.321 5.040 1.00 1.00 H new ATOM 0 HG1 THR A 24 6.496 3.537 5.541 1.00 1.00 H new ATOM 0 HG21 THR A 24 5.201 2.591 7.178 1.00 1.00 H new ATOM 0 HG22 THR A 24 3.842 1.558 6.677 1.00 1.00 H new ATOM 0 HG23 THR A 24 5.515 0.993 6.462 1.00 1.00 H new ATOM 337 N CYS A 25 2.128 0.832 4.233 1.00 1.00 N ATOM 338 CA CYS A 25 0.682 0.905 4.053 1.00 1.00 C ATOM 339 C CYS A 25 0.036 1.735 5.158 1.00 1.00 C ATOM 340 O CYS A 25 0.439 1.663 6.319 1.00 1.00 O ATOM 341 CB CYS A 25 0.077 -0.501 4.033 1.00 1.00 C ATOM 342 SG CYS A 25 -0.372 -1.096 2.370 1.00 1.00 S ATOM 0 H CYS A 25 2.444 0.044 4.799 1.00 1.00 H new ATOM 0 HA CYS A 25 0.485 1.391 3.097 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.789 -1.197 4.476 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.813 -0.511 4.663 1.00 1.00 H new ATOM 347 N MET A 26 -0.971 2.520 4.788 1.00 1.00 N ATOM 348 CA MET A 26 -1.676 3.361 5.745 1.00 1.00 C ATOM 349 C MET A 26 -3.063 2.798 6.039 1.00 1.00 C ATOM 350 O MET A 26 -3.866 2.591 5.129 1.00 1.00 O ATOM 351 CB MET A 26 -1.791 4.786 5.205 1.00 1.00 C ATOM 352 CG MET A 26 -1.710 5.857 6.281 1.00 1.00 C ATOM 353 SD MET A 26 -0.165 5.797 7.208 1.00 1.00 S ATOM 354 CE MET A 26 0.921 6.712 6.115 1.00 1.00 C ATOM 0 H MET A 26 -1.316 2.590 3.831 1.00 1.00 H new ATOM 0 HA MET A 26 -1.107 3.377 6.675 1.00 1.00 H new ATOM 0 HB2 MET A 26 -0.997 4.954 4.477 1.00 1.00 H new ATOM 0 HB3 MET A 26 -2.737 4.888 4.674 1.00 1.00 H new ATOM 0 HG2 MET A 26 -1.814 6.839 5.819 1.00 1.00 H new ATOM 0 HG3 MET A 26 -2.547 5.739 6.969 1.00 1.00 H new ATOM 0 HE1 MET A 26 1.919 6.762 6.552 1.00 1.00 H new ATOM 0 HE2 MET A 26 0.972 6.210 5.149 1.00 1.00 H new ATOM 0 HE3 MET A 26 0.534 7.722 5.979 1.00 1.00 H new ATOM 364 N PHE A 27 -3.332 2.540 7.314 1.00 1.00 N ATOM 365 CA PHE A 27 -4.609 1.988 7.734 1.00 1.00 C ATOM 366 C PHE A 27 -5.721 3.026 7.669 1.00 1.00 C ATOM 367 O PHE A 27 -6.747 2.818 7.022 1.00 1.00 O ATOM 368 CB PHE A 27 -4.499 1.438 9.155 1.00 1.00 C ATOM 369 CG PHE A 27 -5.326 0.207 9.390 1.00 1.00 C ATOM 370 CD1 PHE A 27 -6.642 0.148 8.958 1.00 1.00 C ATOM 371 CD2 PHE A 27 -4.789 -0.890 10.043 1.00 1.00 C ATOM 372 CE1 PHE A 27 -7.406 -0.983 9.173 1.00 1.00 C ATOM 373 CE2 PHE A 27 -5.548 -2.024 10.261 1.00 1.00 C ATOM 374 CZ PHE A 27 -6.858 -2.071 9.825 1.00 1.00 C ATOM 0 H PHE A 27 -2.676 2.707 8.077 1.00 1.00 H new ATOM 0 HA PHE A 27 -4.862 1.181 7.046 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -3.455 1.210 9.367 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -4.806 2.211 9.859 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -7.075 0.996 8.448 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.765 -0.859 10.386 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -8.430 -1.017 8.832 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -5.117 -2.873 10.772 1.00 1.00 H new ATOM 0 HZ PHE A 27 -7.453 -2.957 9.993 1.00 1.00 H new ATOM 384 N TYR A 28 -5.512 4.135 8.357 1.00 1.00 N ATOM 385 CA TYR A 28 -6.500 5.209 8.403 1.00 1.00 C ATOM 386 C TYR A 28 -6.626 5.912 7.056 1.00 1.00 C ATOM 387 O TYR A 28 -7.733 6.190 6.594 1.00 1.00 O ATOM 388 CB TYR A 28 -6.132 6.224 9.487 1.00 1.00 C ATOM 389 CG TYR A 28 -4.679 6.642 9.462 1.00 1.00 C ATOM 390 CD1 TYR A 28 -4.237 7.636 8.598 1.00 1.00 C ATOM 391 CD2 TYR A 28 -3.750 6.045 10.304 1.00 1.00 C ATOM 392 CE1 TYR A 28 -2.910 8.022 8.573 1.00 1.00 C ATOM 393 CE2 TYR A 28 -2.422 6.425 10.286 1.00 1.00 C ATOM 394 CZ TYR A 28 -2.007 7.414 9.419 1.00 1.00 C ATOM 395 OH TYR A 28 -0.685 7.797 9.397 1.00 1.00 O ATOM 0 H TYR A 28 -4.665 4.319 8.895 1.00 1.00 H new ATOM 0 HA TYR A 28 -7.464 4.760 8.642 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -6.757 7.109 9.370 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -6.361 5.798 10.464 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -4.942 8.115 7.935 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -4.071 5.270 10.985 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -2.582 8.796 7.894 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.712 5.950 10.947 1.00 1.00 H new ATOM 0 HH TYR A 28 -0.245 7.410 8.612 1.00 1.00 H new ATOM 405 N ALA A 29 -5.493 6.188 6.422 1.00 1.00 N ATOM 406 CA ALA A 29 -5.492 6.845 5.123 1.00 1.00 C ATOM 407 C ALA A 29 -6.002 5.894 4.051 1.00 1.00 C ATOM 408 O ALA A 29 -6.498 6.319 3.007 1.00 1.00 O ATOM 409 CB ALA A 29 -4.099 7.347 4.777 1.00 1.00 C ATOM 0 H ALA A 29 -4.566 5.967 6.786 1.00 1.00 H new ATOM 0 HA ALA A 29 -6.160 7.705 5.169 1.00 1.00 H new ATOM 0 HB1 ALA A 29 -4.120 7.835 3.802 1.00 1.00 H new ATOM 0 HB2 ALA A 29 -3.771 8.060 5.533 1.00 1.00 H new ATOM 0 HB3 ALA A 29 -3.406 6.506 4.747 1.00 1.00 H new ATOM 415 N ASN A 30 -5.873 4.600 4.322 1.00 1.00 N ATOM 416 CA ASN A 30 -6.319 3.572 3.387 1.00 1.00 C ATOM 417 C ASN A 30 -5.629 3.731 2.034 1.00 1.00 C ATOM 418 O ASN A 30 -6.282 3.752 0.991 1.00 1.00 O ATOM 419 CB ASN A 30 -7.838 3.641 3.212 1.00 1.00 C ATOM 420 CG ASN A 30 -8.365 2.558 2.290 1.00 1.00 C ATOM 421 OD1 ASN A 30 -7.978 1.395 2.395 1.00 1.00 O ATOM 422 ND2 ASN A 30 -9.253 2.938 1.378 1.00 1.00 N ATOM 0 H ASN A 30 -5.463 4.237 5.182 1.00 1.00 H new ATOM 0 HA ASN A 30 -6.051 2.598 3.797 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -8.318 3.549 4.187 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -8.111 4.618 2.813 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -9.642 2.254 0.729 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -9.546 3.914 1.327 1.00 1.00 H new ATOM 429 N ARG A 31 -4.306 3.842 2.060 1.00 1.00 N ATOM 430 CA ARG A 31 -3.529 3.998 0.840 1.00 1.00 C ATOM 431 C ARG A 31 -2.036 3.871 1.125 1.00 1.00 C ATOM 432 O ARG A 31 -1.531 4.426 2.101 1.00 1.00 O ATOM 433 CB ARG A 31 -3.826 5.351 0.189 1.00 1.00 C ATOM 434 CG ARG A 31 -3.964 5.282 -1.323 1.00 1.00 C ATOM 435 CD ARG A 31 -5.393 4.970 -1.737 1.00 1.00 C ATOM 436 NE ARG A 31 -5.725 5.552 -3.035 1.00 1.00 N ATOM 437 CZ ARG A 31 -6.827 5.255 -3.721 1.00 1.00 C ATOM 438 NH1 ARG A 31 -7.703 4.383 -3.237 1.00 1.00 N ATOM 439 NH2 ARG A 31 -7.053 5.830 -4.894 1.00 1.00 N ATOM 0 H ARG A 31 -3.750 3.827 2.915 1.00 1.00 H new ATOM 0 HA ARG A 31 -3.816 3.203 0.152 1.00 1.00 H new ATOM 0 HB2 ARG A 31 -4.747 5.754 0.611 1.00 1.00 H new ATOM 0 HB3 ARG A 31 -3.028 6.049 0.441 1.00 1.00 H new ATOM 0 HG2 ARG A 31 -3.656 6.231 -1.761 1.00 1.00 H new ATOM 0 HG3 ARG A 31 -3.295 4.517 -1.716 1.00 1.00 H new ATOM 0 HD2 ARG A 31 -5.531 3.890 -1.778 1.00 1.00 H new ATOM 0 HD3 ARG A 31 -6.081 5.351 -0.982 1.00 1.00 H new ATOM 0 HE ARG A 31 -5.075 6.225 -3.440 1.00 1.00 H new ATOM 0 HH11 ARG A 31 -7.534 3.937 -2.336 1.00 1.00 H new ATOM 0 HH12 ARG A 31 -8.546 4.159 -3.767 1.00 1.00 H new ATOM 0 HH21 ARG A 31 -6.383 6.500 -5.271 1.00 1.00 H new ATOM 0 HH22 ARG A 31 -7.897 5.602 -5.419 1.00 1.00 H new ATOM 453 N CYS A 32 -1.336 3.135 0.268 1.00 1.00 N ATOM 454 CA CYS A 32 0.099 2.933 0.429 1.00 1.00 C ATOM 455 C CYS A 32 0.842 4.265 0.410 1.00 1.00 C ATOM 456 O CYS A 32 0.386 5.233 -0.197 1.00 1.00 O ATOM 457 CB CYS A 32 0.636 2.022 -0.676 1.00 1.00 C ATOM 458 SG CYS A 32 2.294 1.344 -0.340 1.00 1.00 S ATOM 0 H CYS A 32 -1.739 2.669 -0.545 1.00 1.00 H new ATOM 0 HA CYS A 32 0.266 2.457 1.395 1.00 1.00 H new ATOM 0 HB2 CYS A 32 -0.060 1.196 -0.822 1.00 1.00 H new ATOM 0 HB3 CYS A 32 0.666 2.582 -1.611 1.00 1.00 H new ATOM 463 N VAL A 33 1.992 4.303 1.076 1.00 1.00 N ATOM 464 CA VAL A 33 2.805 5.503 1.137 1.00 1.00 C ATOM 465 C VAL A 33 4.266 5.161 1.409 1.00 1.00 C ATOM 466 O VAL A 33 4.568 4.274 2.208 1.00 1.00 O ATOM 467 CB VAL A 33 2.308 6.479 2.222 1.00 1.00 C ATOM 468 CG1 VAL A 33 3.043 7.807 2.126 1.00 1.00 C ATOM 469 CG2 VAL A 33 0.804 6.688 2.114 1.00 1.00 C ATOM 0 H VAL A 33 2.380 3.508 1.583 1.00 1.00 H new ATOM 0 HA VAL A 33 2.718 5.987 0.164 1.00 1.00 H new ATOM 0 HB VAL A 33 2.520 6.040 3.197 1.00 1.00 H new ATOM 0 HG11 VAL A 33 2.678 8.482 2.900 1.00 1.00 H new ATOM 0 HG12 VAL A 33 4.112 7.642 2.263 1.00 1.00 H new ATOM 0 HG13 VAL A 33 2.867 8.250 1.146 1.00 1.00 H new ATOM 0 HG21 VAL A 33 0.476 7.380 2.890 1.00 1.00 H new ATOM 0 HG22 VAL A 33 0.563 7.100 1.134 1.00 1.00 H new ATOM 0 HG23 VAL A 33 0.294 5.733 2.241 1.00 1.00 H new ATOM 479 N GLY A 34 5.168 5.869 0.739 1.00 1.00 N ATOM 480 CA GLY A 34 6.587 5.625 0.922 1.00 1.00 C ATOM 481 C GLY A 34 7.416 6.092 -0.248 1.00 1.00 C ATOM 482 O GLY A 34 6.969 6.894 -1.068 1.00 1.00 O ATOM 0 H GLY A 34 4.942 6.607 0.072 1.00 1.00 H new ATOM 0 HA2 GLY A 34 6.925 6.132 1.826 1.00 1.00 H new ATOM 0 HA3 GLY A 34 6.751 4.558 1.075 1.00 1.00 H new ATOM 486 N VAL A 35 8.630 5.580 -0.312 1.00 1.00 N ATOM 487 CA VAL A 35 9.560 5.927 -1.379 1.00 1.00 C ATOM 488 C VAL A 35 8.989 5.559 -2.746 1.00 1.00 C ATOM 489 O VAL A 35 9.396 6.188 -3.745 1.00 1.00 O ATOM 490 CB VAL A 35 10.919 5.224 -1.191 1.00 1.00 C ATOM 491 CG1 VAL A 35 10.753 3.712 -1.230 1.00 1.00 C ATOM 492 CG2 VAL A 35 11.913 5.687 -2.246 1.00 1.00 C ATOM 493 OXT VAL A 35 8.141 4.644 -2.805 1.00 1.00 O ATOM 0 H VAL A 35 9.001 4.916 0.367 1.00 1.00 H new ATOM 0 HA VAL A 35 9.711 7.005 -1.331 1.00 1.00 H new ATOM 0 HB VAL A 35 11.312 5.496 -0.211 1.00 1.00 H new ATOM 0 HG11 VAL A 35 11.724 3.236 -1.095 1.00 1.00 H new ATOM 0 HG12 VAL A 35 10.081 3.399 -0.431 1.00 1.00 H new ATOM 0 HG13 VAL A 35 10.334 3.417 -2.192 1.00 1.00 H new ATOM 0 HG21 VAL A 35 12.866 5.179 -2.096 1.00 1.00 H new ATOM 0 HG22 VAL A 35 11.528 5.450 -3.238 1.00 1.00 H new ATOM 0 HG23 VAL A 35 12.059 6.764 -2.161 1.00 1.00 H new TER 503 VAL A 35