USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 hydrogens (8 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 NoAdj-H: A 9 SEP H2 : A 9 SEP N : A 8 GLN C :(H bumps) USER MOD NoAdj-H: A 9 SEP H : A 9 SEP N : A 8 GLN C :(H bumps) USER MOD NoAdj-H: A 14 SEP H2 : A 14 SEP N : A 13 ASN C :(H bumps) USER MOD NoAdj-H: A 14 SEP H : A 14 SEP N : A 13 ASN C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0.652 K(o=0.65,f=-3.3!) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= 1.61 (180deg=1.33) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.923 -3.499 5.816 1.00 0.00 N ATOM 2 CA CYS A 1 -5.837 -2.644 4.596 1.00 0.00 C ATOM 3 C CYS A 1 -4.941 -3.288 3.516 1.00 0.00 C ATOM 4 O CYS A 1 -5.461 -3.966 2.629 1.00 0.00 O ATOM 5 CB CYS A 1 -5.452 -1.178 4.945 1.00 0.00 C ATOM 6 SG CYS A 1 -5.441 -0.139 3.445 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.532 -3.037 6.521 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.325 -4.424 5.564 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.972 -3.632 6.214 1.00 0.00 H new ATOM 0 HA CYS A 1 -6.831 -2.583 4.154 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -6.160 -0.773 5.668 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.469 -1.157 5.415 1.00 0.00 H new ATOM 0 HG CYS A 1 -5.119 1.080 3.764 1.00 0.00 H new ATOM 13 N ARG A 2 -3.613 -3.063 3.552 1.00 0.00 N ATOM 14 CA ARG A 2 -2.564 -3.563 2.628 1.00 0.00 C ATOM 15 C ARG A 2 -2.535 -2.803 1.286 1.00 0.00 C ATOM 16 O ARG A 2 -1.477 -2.355 0.855 1.00 0.00 O ATOM 17 CB ARG A 2 -2.653 -5.095 2.432 1.00 0.00 C ATOM 18 CG ARG A 2 -1.290 -5.684 2.028 1.00 0.00 C ATOM 19 CD ARG A 2 -1.325 -7.190 1.723 1.00 0.00 C ATOM 20 NE ARG A 2 -1.861 -7.996 2.836 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.218 -8.408 3.925 1.00 0.00 C ATOM 22 NH1 ARG A 2 -1.836 -9.199 4.775 1.00 0.00 N ATOM 23 NH2 ARG A 2 0.021 -8.058 4.199 1.00 0.00 N ATOM 0 H ARG A 2 -3.209 -2.481 4.285 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.608 -3.357 3.108 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.995 -5.563 3.355 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.393 -5.324 1.665 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.923 -5.154 1.149 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.575 -5.503 2.831 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.933 -7.360 0.834 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.316 -7.530 1.489 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.841 -8.270 2.762 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.797 -9.489 4.595 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.354 -9.522 5.614 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.530 -7.445 3.563 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.472 -8.400 5.048 1.00 0.00 H new ATOM 34 N LYS A 3 -3.689 -2.670 0.616 1.00 0.00 N ATOM 35 CA LYS A 3 -3.988 -1.827 -0.569 1.00 0.00 C ATOM 36 C LYS A 3 -3.350 -2.298 -1.903 1.00 0.00 C ATOM 37 O LYS A 3 -3.955 -2.121 -2.960 1.00 0.00 O ATOM 38 CB LYS A 3 -3.653 -0.346 -0.254 1.00 0.00 C ATOM 39 CG LYS A 3 -4.724 0.695 -0.643 1.00 0.00 C ATOM 40 CD LYS A 3 -5.032 0.843 -2.145 1.00 0.00 C ATOM 41 CE LYS A 3 -6.236 -0.006 -2.595 1.00 0.00 C ATOM 42 NZ LYS A 3 -6.474 0.098 -4.060 1.00 0.00 N ATOM 0 H LYS A 3 -4.515 -3.192 0.909 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.057 -1.935 -0.752 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.463 -0.258 0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.725 -0.089 -0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.650 0.438 -0.129 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.408 1.667 -0.263 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.229 1.891 -2.369 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.153 0.553 -2.721 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.064 -1.049 -2.329 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.128 0.317 -2.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.293 -0.488 -4.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.663 1.089 -4.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.633 -0.234 -4.573 1.00 0.00 H new ATOM 52 N ALA A 4 -2.162 -2.916 -1.873 1.00 0.00 N ATOM 53 CA ALA A 4 -1.393 -3.334 -3.058 1.00 0.00 C ATOM 54 C ALA A 4 -2.105 -4.383 -3.944 1.00 0.00 C ATOM 55 O ALA A 4 -1.880 -4.417 -5.155 1.00 0.00 O ATOM 56 CB ALA A 4 -0.035 -3.858 -2.564 1.00 0.00 C ATOM 0 H ALA A 4 -1.693 -3.147 -0.997 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.277 -2.468 -3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.564 -4.178 -3.417 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.489 -3.065 -2.030 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.193 -4.703 -1.894 1.00 0.00 H new ATOM 62 N GLY A 5 -2.949 -5.242 -3.349 1.00 0.00 N ATOM 63 CA GLY A 5 -3.734 -6.260 -4.069 1.00 0.00 C ATOM 64 C GLY A 5 -2.920 -7.484 -4.508 1.00 0.00 C ATOM 65 O GLY A 5 -3.255 -8.105 -5.517 1.00 0.00 O ATOM 0 H GLY A 5 -3.108 -5.250 -2.341 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.552 -6.592 -3.430 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.183 -5.801 -4.950 1.00 0.00 H new ATOM 69 N VAL A 6 -1.847 -7.815 -3.780 1.00 0.00 N ATOM 70 CA VAL A 6 -0.851 -8.839 -4.130 1.00 0.00 C ATOM 71 C VAL A 6 -0.206 -9.354 -2.822 1.00 0.00 C ATOM 72 O VAL A 6 -0.923 -9.823 -1.939 1.00 0.00 O ATOM 73 CB VAL A 6 0.088 -8.298 -5.254 1.00 0.00 C ATOM 74 CG1 VAL A 6 0.876 -7.017 -4.891 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.014 -9.380 -5.832 1.00 0.00 C ATOM 0 H VAL A 6 -1.639 -7.358 -2.892 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.280 -9.731 -4.587 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.605 -7.996 -6.039 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.499 -6.721 -5.735 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.177 -6.214 -4.657 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.508 -7.212 -4.025 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.642 -8.944 -6.609 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.644 -9.782 -5.038 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.413 -10.183 -6.260 1.00 0.00 H new ATOM 85 N GLY A 7 1.113 -9.234 -2.661 1.00 0.00 N ATOM 86 CA GLY A 7 1.901 -9.581 -1.465 1.00 0.00 C ATOM 87 C GLY A 7 2.885 -8.474 -1.077 1.00 0.00 C ATOM 88 O GLY A 7 4.012 -8.765 -0.682 1.00 0.00 O ATOM 0 H GLY A 7 1.703 -8.868 -3.409 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.226 -9.773 -0.631 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.450 -10.504 -1.650 1.00 0.00 H new ATOM 92 N GLN A 8 2.458 -7.213 -1.247 1.00 0.00 N ATOM 93 CA GLN A 8 3.284 -5.996 -1.149 1.00 0.00 C ATOM 94 C GLN A 8 4.426 -5.985 -2.201 1.00 0.00 C ATOM 95 O GLN A 8 5.591 -5.733 -1.887 1.00 0.00 O ATOM 96 CB GLN A 8 3.712 -5.704 0.310 1.00 0.00 C ATOM 97 CG GLN A 8 2.570 -5.067 1.131 1.00 0.00 C ATOM 98 CD GLN A 8 2.692 -5.393 2.621 1.00 0.00 C ATOM 99 OE1 GLN A 8 1.965 -6.223 3.154 1.00 0.00 O ATOM 100 NE2 GLN A 8 3.611 -4.787 3.343 1.00 0.00 N ATOM 0 H GLN A 8 1.484 -7.003 -1.466 1.00 0.00 H new ATOM 0 HA GLN A 8 2.669 -5.138 -1.419 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.028 -6.631 0.788 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.574 -5.036 0.308 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.582 -3.986 0.993 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.610 -5.425 0.758 1.00 0.00 H new ATOM 0 HE21 GLN A 8 4.223 -4.094 2.912 1.00 0.00 H new ATOM 0 HE22 GLN A 8 3.711 -5.011 4.333 1.00 0.00 H new HETATM 107 N SEP A 9 4.049 -6.202 -3.476 1.00 0.00 N HETATM 108 CA SEP A 9 4.874 -6.036 -4.692 1.00 0.00 C HETATM 109 CB SEP A 9 4.966 -7.348 -5.498 1.00 0.00 C HETATM 110 OG SEP A 9 5.733 -8.332 -4.813 1.00 0.00 O HETATM 111 C SEP A 9 4.340 -4.873 -5.552 1.00 0.00 C HETATM 112 O SEP A 9 3.603 -5.043 -6.528 1.00 0.00 O HETATM 113 P SEP A 9 6.145 -9.753 -5.489 1.00 0.00 P HETATM 114 O1P SEP A 9 6.971 -9.391 -6.672 1.00 0.00 O HETATM 115 O2P SEP A 9 6.912 -10.431 -4.409 1.00 0.00 O HETATM 116 O3P SEP A 9 4.856 -10.419 -5.818 1.00 0.00 O HETATM 0 HB3 SEP A 9 3.963 -7.732 -5.684 1.00 0.00 H new HETATM 0 HB2 SEP A 9 5.416 -7.147 -6.470 1.00 0.00 H new HETATM 0 HA SEP A 9 5.889 -5.786 -4.382 1.00 0.00 H new ATOM 121 N TRP A 10 4.706 -3.666 -5.120 1.00 0.00 N ATOM 122 CA TRP A 10 4.212 -2.351 -5.571 1.00 0.00 C ATOM 123 C TRP A 10 5.175 -1.224 -5.115 1.00 0.00 C ATOM 124 O TRP A 10 6.352 -1.482 -4.852 1.00 0.00 O ATOM 125 CB TRP A 10 2.771 -2.145 -5.044 1.00 0.00 C ATOM 126 CG TRP A 10 2.678 -1.934 -3.562 1.00 0.00 C ATOM 127 CD1 TRP A 10 3.133 -2.805 -2.642 1.00 0.00 C ATOM 128 CD2 TRP A 10 2.160 -0.802 -2.799 1.00 0.00 C ATOM 129 NE1 TRP A 10 3.021 -2.271 -1.378 1.00 0.00 N ATOM 130 CE2 TRP A 10 2.428 -1.034 -1.417 1.00 0.00 C ATOM 131 CE3 TRP A 10 1.535 0.416 -3.130 1.00 0.00 C ATOM 132 CZ2 TRP A 10 2.139 -0.096 -0.424 1.00 0.00 C ATOM 133 CZ3 TRP A 10 1.182 1.341 -2.125 1.00 0.00 C ATOM 134 CH2 TRP A 10 1.496 1.094 -0.781 1.00 0.00 C ATOM 0 H TRP A 10 5.410 -3.567 -4.389 1.00 0.00 H new ATOM 0 HA TRP A 10 4.183 -2.314 -6.660 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.332 -1.285 -5.550 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.171 -3.014 -5.313 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.530 -3.785 -2.864 1.00 0.00 H new ATOM 0 HE1 TRP A 10 3.337 -2.733 -0.526 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.324 0.644 -4.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.408 -0.286 0.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 0.664 2.250 -2.394 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.242 1.821 -0.023 1.00 0.00 H new ATOM 144 N LYS A 11 4.703 0.029 -5.002 1.00 0.00 N ATOM 145 CA LYS A 11 5.559 1.190 -4.685 1.00 0.00 C ATOM 146 C LYS A 11 6.191 1.164 -3.268 1.00 0.00 C ATOM 147 O LYS A 11 7.340 1.580 -3.110 1.00 0.00 O ATOM 148 CB LYS A 11 4.796 2.496 -5.000 1.00 0.00 C ATOM 149 CG LYS A 11 3.684 2.844 -3.993 1.00 0.00 C ATOM 150 CD LYS A 11 4.057 3.978 -3.033 1.00 0.00 C ATOM 151 CE LYS A 11 3.198 3.926 -1.755 1.00 0.00 C ATOM 152 NZ LYS A 11 3.561 5.041 -0.841 1.00 0.00 N ATOM 0 H LYS A 11 3.719 0.268 -5.127 1.00 0.00 H new ATOM 0 HA LYS A 11 6.433 1.134 -5.334 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.509 3.320 -5.034 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.356 2.414 -5.994 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.784 3.125 -4.541 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.440 1.954 -3.413 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.112 3.904 -2.769 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.919 4.939 -3.529 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.142 3.991 -2.016 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.344 2.971 -1.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.823 5.151 -0.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.469 4.830 -0.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.646 5.923 -1.386 1.00 0.00 H new ATOM 162 N GLU A 12 5.451 0.653 -2.270 1.00 0.00 N ATOM 163 CA GLU A 12 5.793 0.557 -0.834 1.00 0.00 C ATOM 164 C GLU A 12 6.108 1.896 -0.125 1.00 0.00 C ATOM 165 O GLU A 12 6.178 2.954 -0.748 1.00 0.00 O ATOM 166 CB GLU A 12 6.912 -0.485 -0.597 1.00 0.00 C ATOM 167 CG GLU A 12 6.373 -1.917 -0.617 1.00 0.00 C ATOM 168 CD GLU A 12 7.456 -2.910 -0.167 1.00 0.00 C ATOM 169 OE1 GLU A 12 8.417 -3.161 -0.930 1.00 0.00 O ATOM 170 OE2 GLU A 12 7.365 -3.427 0.974 1.00 0.00 O ATOM 0 H GLU A 12 4.526 0.265 -2.457 1.00 0.00 H new ATOM 0 HA GLU A 12 4.873 0.217 -0.359 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.679 -0.375 -1.364 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.391 -0.291 0.363 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.506 -1.994 0.039 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.035 -2.170 -1.622 1.00 0.00 H new ATOM 175 N ASN A 13 6.255 1.841 1.206 1.00 0.00 N ATOM 176 CA ASN A 13 6.579 2.942 2.132 1.00 0.00 C ATOM 177 C ASN A 13 5.421 3.954 2.245 1.00 0.00 C ATOM 178 O ASN A 13 5.260 4.819 1.384 1.00 0.00 O ATOM 179 CB ASN A 13 7.923 3.628 1.792 1.00 0.00 C ATOM 180 CG ASN A 13 9.142 2.707 1.891 1.00 0.00 C ATOM 181 OD1 ASN A 13 9.103 1.607 2.433 1.00 0.00 O ATOM 182 ND2 ASN A 13 10.281 3.146 1.386 1.00 0.00 N ATOM 0 H ASN A 13 6.142 0.958 1.705 1.00 0.00 H new ATOM 0 HA ASN A 13 6.708 2.493 3.117 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.867 4.030 0.780 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.066 4.474 2.464 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.121 2.571 1.448 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.320 4.060 0.934 1.00 0.00 H new HETATM 188 N SEP A 14 4.615 3.792 3.308 1.00 0.00 N HETATM 189 CA SEP A 14 3.414 4.569 3.712 1.00 0.00 C HETATM 190 CB SEP A 14 3.745 5.996 4.212 1.00 0.00 C HETATM 191 OG SEP A 14 4.293 6.881 3.245 1.00 0.00 O HETATM 192 C SEP A 14 2.237 4.504 2.696 1.00 0.00 C HETATM 193 O SEP A 14 2.254 5.197 1.670 1.00 0.00 O HETATM 194 P SEP A 14 4.746 8.403 3.601 1.00 0.00 P HETATM 195 O1P SEP A 14 5.827 8.257 4.615 1.00 0.00 O HETATM 196 O2P SEP A 14 5.219 8.936 2.295 1.00 0.00 O HETATM 197 O3P SEP A 14 3.514 9.067 4.109 1.00 0.00 O HETATM 0 HB3 SEP A 14 2.833 6.442 4.608 1.00 0.00 H new HETATM 0 HB2 SEP A 14 4.447 5.916 5.042 1.00 0.00 H new HETATM 0 HA SEP A 14 3.027 4.049 4.588 1.00 0.00 H new ATOM 202 N PRO A 15 1.215 3.647 2.927 1.00 0.00 N ATOM 203 CA PRO A 15 0.072 3.499 2.027 1.00 0.00 C ATOM 204 C PRO A 15 -0.912 4.667 2.170 1.00 0.00 C ATOM 205 O PRO A 15 -0.969 5.335 3.205 1.00 0.00 O ATOM 206 CB PRO A 15 -0.575 2.160 2.405 1.00 0.00 C ATOM 207 CG PRO A 15 -0.272 2.039 3.896 1.00 0.00 C ATOM 208 CD PRO A 15 1.105 2.689 4.025 1.00 0.00 C ATOM 0 HA PRO A 15 0.380 3.510 0.982 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.647 2.161 2.210 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.149 1.332 1.838 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.018 2.553 4.502 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.259 0.999 4.221 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.210 3.189 4.988 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.895 1.940 3.967 1.00 0.00 H new ATOM 213 N LEU A 16 -1.713 4.884 1.119 1.00 0.00 N ATOM 214 CA LEU A 16 -2.739 5.931 1.050 1.00 0.00 C ATOM 215 C LEU A 16 -3.860 5.486 0.095 1.00 0.00 C ATOM 216 O LEU A 16 -4.745 4.743 0.515 1.00 0.00 O ATOM 217 CB LEU A 16 -2.059 7.282 0.705 1.00 0.00 C ATOM 218 CG LEU A 16 -2.983 8.517 0.773 1.00 0.00 C ATOM 219 CD1 LEU A 16 -3.496 8.780 2.197 1.00 0.00 C ATOM 220 CD2 LEU A 16 -2.217 9.749 0.270 1.00 0.00 C ATOM 0 H LEU A 16 -1.663 4.320 0.270 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.232 6.090 2.009 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.223 7.435 1.388 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.642 7.215 -0.300 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.850 8.320 0.142 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.142 9.658 2.195 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.061 7.915 2.546 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.650 8.953 2.862 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.865 10.624 0.316 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.340 9.913 0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.901 9.585 -0.760 1.00 0.00 H new ATOM 231 N ASN A 17 -3.795 5.892 -1.184 1.00 0.00 N ATOM 232 CA ASN A 17 -4.705 5.477 -2.271 1.00 0.00 C ATOM 233 C ASN A 17 -4.251 5.984 -3.661 1.00 0.00 C ATOM 234 O ASN A 17 -4.245 5.213 -4.621 1.00 0.00 O ATOM 235 CB ASN A 17 -6.160 5.933 -1.993 1.00 0.00 C ATOM 236 CG ASN A 17 -7.170 5.033 -2.705 1.00 0.00 C ATOM 237 OD1 ASN A 17 -7.627 4.031 -2.163 1.00 0.00 O ATOM 238 ND2 ASN A 17 -7.537 5.334 -3.940 1.00 0.00 N ATOM 0 H ASN A 17 -3.079 6.544 -1.504 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.670 4.388 -2.292 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.349 5.918 -0.920 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.290 6.963 -2.325 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.196 4.735 -4.436 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.161 6.165 -4.396 1.00 0.00 H new ATOM 244 N VAL A 18 -3.880 7.272 -3.772 1.00 0.00 N ATOM 245 CA VAL A 18 -3.535 7.925 -5.060 1.00 0.00 C ATOM 246 C VAL A 18 -2.127 7.540 -5.560 1.00 0.00 C ATOM 247 O VAL A 18 -1.939 7.399 -6.771 1.00 0.00 O ATOM 248 CB VAL A 18 -3.672 9.469 -4.960 1.00 0.00 C ATOM 249 CG1 VAL A 18 -3.284 10.205 -6.258 1.00 0.00 C ATOM 250 CG2 VAL A 18 -5.119 9.870 -4.612 1.00 0.00 C ATOM 0 H VAL A 18 -3.809 7.898 -2.970 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.251 7.557 -5.795 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.979 9.766 -4.173 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.403 11.279 -6.117 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.245 9.985 -6.505 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.929 9.872 -7.072 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.190 10.956 -4.547 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.794 9.508 -5.388 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.398 9.431 -3.654 1.00 0.00 H new ATOM 260 N SER A 19 -1.168 7.356 -4.635 1.00 0.00 N ATOM 261 CA SER A 19 0.257 7.018 -4.884 1.00 0.00 C ATOM 262 C SER A 19 0.915 7.809 -6.038 1.00 0.00 C ATOM 263 O SER A 19 1.574 7.223 -6.928 1.00 0.00 O ATOM 264 CB SER A 19 0.467 5.491 -4.949 1.00 0.00 C ATOM 265 OG SER A 19 -0.369 4.859 -5.913 1.00 0.00 O ATOM 266 OXT SER A 19 0.832 9.061 -6.005 1.00 0.00 O ATOM 0 H SER A 19 -1.370 7.442 -3.639 1.00 0.00 H new ATOM 0 HA SER A 19 0.813 7.369 -4.015 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.510 5.282 -5.187 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.272 5.060 -3.967 1.00 0.00 H new ATOM 0 HG SER A 19 -0.195 3.895 -5.915 1.00 0.00 H new TER 271 SER A 19