USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 116 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 GLY N :NH3+ -133:sc= 0.144 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 1.02 K(o=1,f=-0.099) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.677 -6.238 -0.409 1.00 1.00 N ATOM 2 CA GLY A 1 -12.119 -6.914 0.775 1.00 1.00 C ATOM 3 C GLY A 1 -10.748 -6.345 1.100 1.00 1.00 C ATOM 4 O GLY A 1 -10.425 -5.254 0.634 1.00 1.00 O ATOM 0 H1 GLY A 1 -13.663 -5.965 -0.221 1.00 1.00 H new ATOM 0 H2 GLY A 1 -12.117 -5.388 -0.620 1.00 1.00 H new ATOM 0 H3 GLY A 1 -12.646 -6.883 -1.224 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.787 -6.784 1.627 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -12.043 -7.985 0.590 1.00 1.00 H new ATOM 8 N LEU A 2 -9.937 -7.096 1.854 1.00 1.00 N ATOM 9 CA LEU A 2 -8.609 -6.698 2.334 1.00 1.00 C ATOM 10 C LEU A 2 -7.728 -6.119 1.246 1.00 1.00 C ATOM 11 O LEU A 2 -7.070 -5.112 1.464 1.00 1.00 O ATOM 12 CB LEU A 2 -7.917 -7.916 2.948 1.00 1.00 C ATOM 13 CG LEU A 2 -6.719 -7.551 3.848 1.00 1.00 C ATOM 14 CD1 LEU A 2 -7.115 -6.721 5.079 1.00 1.00 C ATOM 15 CD2 LEU A 2 -6.066 -8.847 4.319 1.00 1.00 C ATOM 0 H LEU A 2 -10.198 -8.034 2.158 1.00 1.00 H new ATOM 0 HA LEU A 2 -8.757 -5.911 3.073 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.643 -8.480 3.533 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.574 -8.572 2.148 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.038 -6.938 3.257 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.226 -6.499 5.669 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.579 -5.789 4.756 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -7.822 -7.286 5.687 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.214 -8.614 4.958 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.791 -9.436 4.881 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.726 -9.418 3.455 1.00 1.00 H new ATOM 26 N PHE A 3 -7.731 -6.758 0.079 1.00 1.00 N ATOM 27 CA PHE A 3 -6.952 -6.321 -1.081 1.00 1.00 C ATOM 28 C PHE A 3 -7.213 -4.854 -1.440 1.00 1.00 C ATOM 29 O PHE A 3 -6.308 -4.122 -1.829 1.00 1.00 O ATOM 30 CB PHE A 3 -7.273 -7.231 -2.268 1.00 1.00 C ATOM 31 CG PHE A 3 -6.170 -7.280 -3.309 1.00 1.00 C ATOM 32 CD1 PHE A 3 -6.138 -6.340 -4.357 1.00 1.00 C ATOM 33 CD2 PHE A 3 -5.156 -8.254 -3.216 1.00 1.00 C ATOM 34 CE1 PHE A 3 -5.105 -6.379 -5.309 1.00 1.00 C ATOM 35 CE2 PHE A 3 -4.123 -8.292 -4.168 1.00 1.00 C ATOM 36 CZ PHE A 3 -4.098 -7.356 -5.216 1.00 1.00 C ATOM 0 H PHE A 3 -8.278 -7.602 -0.092 1.00 1.00 H new ATOM 0 HA PHE A 3 -5.894 -6.395 -0.828 1.00 1.00 H new ATOM 0 HB2 PHE A 3 -7.461 -8.240 -1.902 1.00 1.00 H new ATOM 0 HB3 PHE A 3 -8.193 -6.887 -2.741 1.00 1.00 H new ATOM 0 HD1 PHE A 3 -6.909 -5.587 -4.429 1.00 1.00 H new ATOM 0 HD2 PHE A 3 -5.173 -8.973 -2.411 1.00 1.00 H new ATOM 0 HE1 PHE A 3 -5.085 -5.658 -6.113 1.00 1.00 H new ATOM 0 HE2 PHE A 3 -3.348 -9.041 -4.094 1.00 1.00 H new ATOM 0 HZ PHE A 3 -3.306 -7.387 -5.949 1.00 1.00 H new ATOM 45 N GLY A 4 -8.455 -4.421 -1.248 1.00 1.00 N ATOM 46 CA GLY A 4 -8.875 -3.037 -1.405 1.00 1.00 C ATOM 47 C GLY A 4 -8.277 -2.127 -0.330 1.00 1.00 C ATOM 48 O GLY A 4 -7.954 -0.979 -0.621 1.00 1.00 O ATOM 0 H GLY A 4 -9.216 -5.041 -0.972 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -8.577 -2.678 -2.390 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -9.963 -2.982 -1.362 1.00 1.00 H new ATOM 52 N ALA A 5 -8.080 -2.625 0.898 1.00 1.00 N ATOM 53 CA ALA A 5 -7.391 -1.871 1.933 1.00 1.00 C ATOM 54 C ALA A 5 -5.891 -1.784 1.657 1.00 1.00 C ATOM 55 O ALA A 5 -5.313 -0.711 1.826 1.00 1.00 O ATOM 56 CB ALA A 5 -7.690 -2.470 3.314 1.00 1.00 C ATOM 0 H ALA A 5 -8.392 -3.551 1.191 1.00 1.00 H new ATOM 0 HA ALA A 5 -7.767 -0.848 1.924 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -7.168 -1.896 4.080 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -8.763 -2.434 3.502 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -7.351 -3.506 3.342 1.00 1.00 H new ATOM 62 N ILE A 6 -5.266 -2.858 1.156 1.00 1.00 N ATOM 63 CA ILE A 6 -3.915 -2.787 0.624 1.00 1.00 C ATOM 64 C ILE A 6 -3.851 -1.757 -0.509 1.00 1.00 C ATOM 65 O ILE A 6 -2.898 -0.990 -0.547 1.00 1.00 O ATOM 66 CB ILE A 6 -3.423 -4.186 0.191 1.00 1.00 C ATOM 67 CG1 ILE A 6 -3.637 -5.179 1.355 1.00 1.00 C ATOM 68 CG2 ILE A 6 -1.945 -4.126 -0.244 1.00 1.00 C ATOM 69 CD1 ILE A 6 -3.058 -6.577 1.148 1.00 1.00 C ATOM 0 H ILE A 6 -5.684 -3.787 1.112 1.00 1.00 H new ATOM 0 HA ILE A 6 -3.234 -2.449 1.406 1.00 1.00 H new ATOM 0 HB ILE A 6 -3.997 -4.531 -0.669 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -3.197 -4.753 2.257 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -4.708 -5.272 1.536 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -1.614 -5.120 -0.546 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -1.840 -3.438 -1.083 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -1.334 -3.778 0.589 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.266 -7.190 2.025 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -3.514 -7.033 0.270 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -1.980 -6.506 1.001 1.00 1.00 H new ATOM 80 N ALA A 7 -4.861 -1.672 -1.386 1.00 1.00 N ATOM 81 CA ALA A 7 -4.874 -0.658 -2.443 1.00 1.00 C ATOM 82 C ALA A 7 -4.967 0.740 -1.817 1.00 1.00 C ATOM 83 O ALA A 7 -4.242 1.643 -2.221 1.00 1.00 O ATOM 84 CB ALA A 7 -6.011 -0.921 -3.434 1.00 1.00 C ATOM 0 H ALA A 7 -5.673 -2.290 -1.383 1.00 1.00 H new ATOM 0 HA ALA A 7 -3.943 -0.713 -3.008 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -6.001 -0.156 -4.210 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -5.877 -1.902 -3.890 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.966 -0.893 -2.908 1.00 1.00 H new ATOM 90 N GLY A 8 -5.789 0.897 -0.773 1.00 1.00 N ATOM 91 CA GLY A 8 -5.810 2.081 0.074 1.00 1.00 C ATOM 92 C GLY A 8 -4.417 2.453 0.591 1.00 1.00 C ATOM 93 O GLY A 8 -4.053 3.626 0.530 1.00 1.00 O ATOM 0 H GLY A 8 -6.468 0.189 -0.494 1.00 1.00 H new ATOM 0 HA2 GLY A 8 -6.222 2.919 -0.488 1.00 1.00 H new ATOM 0 HA3 GLY A 8 -6.474 1.907 0.920 1.00 1.00 H new ATOM 97 N PHE A 9 -3.628 1.483 1.073 1.00 1.00 N ATOM 98 CA PHE A 9 -2.251 1.706 1.508 1.00 1.00 C ATOM 99 C PHE A 9 -1.348 2.099 0.333 1.00 1.00 C ATOM 100 O PHE A 9 -0.673 3.125 0.418 1.00 1.00 O ATOM 101 CB PHE A 9 -1.742 0.469 2.264 1.00 1.00 C ATOM 102 CG PHE A 9 -0.244 0.441 2.489 1.00 1.00 C ATOM 103 CD1 PHE A 9 0.333 1.213 3.514 1.00 1.00 C ATOM 104 CD2 PHE A 9 0.575 -0.352 1.663 1.00 1.00 C ATOM 105 CE1 PHE A 9 1.723 1.183 3.716 1.00 1.00 C ATOM 106 CE2 PHE A 9 1.964 -0.376 1.862 1.00 1.00 C ATOM 107 CZ PHE A 9 2.540 0.395 2.887 1.00 1.00 C ATOM 0 H PHE A 9 -3.934 0.515 1.171 1.00 1.00 H new ATOM 0 HA PHE A 9 -2.224 2.550 2.197 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -2.243 0.419 3.231 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -2.030 -0.424 1.709 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -0.292 1.828 4.145 1.00 1.00 H new ATOM 0 HD2 PHE A 9 0.133 -0.943 0.874 1.00 1.00 H new ATOM 0 HE1 PHE A 9 2.165 1.767 4.510 1.00 1.00 H new ATOM 0 HE2 PHE A 9 2.590 -0.986 1.228 1.00 1.00 H new ATOM 0 HZ PHE A 9 3.609 0.382 3.037 1.00 1.00 H new ATOM 116 N ILE A 10 -1.360 1.342 -0.770 1.00 1.00 N ATOM 117 CA ILE A 10 -0.711 1.672 -2.037 1.00 1.00 C ATOM 118 C ILE A 10 -1.012 3.116 -2.492 1.00 1.00 C ATOM 119 O ILE A 10 -0.144 3.761 -3.076 1.00 1.00 O ATOM 120 CB ILE A 10 -1.078 0.573 -3.059 1.00 1.00 C ATOM 121 CG1 ILE A 10 -0.356 -0.720 -2.602 1.00 1.00 C ATOM 122 CG2 ILE A 10 -0.764 0.960 -4.511 1.00 1.00 C ATOM 123 CD1 ILE A 10 -0.238 -1.835 -3.638 1.00 1.00 C ATOM 0 H ILE A 10 -1.844 0.445 -0.802 1.00 1.00 H new ATOM 0 HA ILE A 10 0.373 1.674 -1.927 1.00 1.00 H new ATOM 0 HB ILE A 10 -2.157 0.420 -3.072 1.00 1.00 H new ATOM 0 HG12 ILE A 10 0.648 -0.452 -2.273 1.00 1.00 H new ATOM 0 HG13 ILE A 10 -0.882 -1.116 -1.733 1.00 1.00 H new ATOM 0 HG21 ILE A 10 -1.047 0.143 -5.175 1.00 1.00 H new ATOM 0 HG22 ILE A 10 -1.325 1.855 -4.778 1.00 1.00 H new ATOM 0 HG23 ILE A 10 0.303 1.157 -4.612 1.00 1.00 H new ATOM 0 HD11 ILE A 10 0.285 -2.685 -3.200 1.00 1.00 H new ATOM 0 HD12 ILE A 10 -1.234 -2.145 -3.953 1.00 1.00 H new ATOM 0 HD13 ILE A 10 0.319 -1.472 -4.502 1.00 1.00 H new ATOM 134 N GLU A 11 -2.191 3.653 -2.173 1.00 1.00 N ATOM 135 CA GLU A 11 -2.578 5.017 -2.515 1.00 1.00 C ATOM 136 C GLU A 11 -2.224 6.052 -1.426 1.00 1.00 C ATOM 137 O GLU A 11 -2.403 7.240 -1.687 1.00 1.00 O ATOM 138 CB GLU A 11 -4.089 5.039 -2.816 1.00 1.00 C ATOM 139 CG GLU A 11 -4.462 4.357 -4.143 1.00 1.00 C ATOM 140 CD GLU A 11 -4.101 5.211 -5.361 1.00 1.00 C ATOM 141 OE1 GLU A 11 -2.941 5.104 -5.816 1.00 1.00 O ATOM 142 OE2 GLU A 11 -4.995 5.953 -5.827 1.00 1.00 O ATOM 0 H GLU A 11 -2.912 3.143 -1.663 1.00 1.00 H new ATOM 0 HA GLU A 11 -2.005 5.312 -3.394 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -4.620 4.546 -2.002 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -4.431 6.074 -2.840 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -3.950 3.397 -4.211 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -5.532 4.149 -4.153 1.00 1.00 H new ATOM 147 N ASN A 12 -1.761 5.669 -0.214 1.00 1.00 N ATOM 148 CA ASN A 12 -1.719 6.631 0.914 1.00 1.00 C ATOM 149 C ASN A 12 -0.560 6.473 1.899 1.00 1.00 C ATOM 150 O ASN A 12 -0.284 7.388 2.672 1.00 1.00 O ATOM 151 CB ASN A 12 -3.031 6.593 1.726 1.00 1.00 C ATOM 152 CG ASN A 12 -4.248 7.109 0.968 1.00 1.00 C ATOM 153 OD1 ASN A 12 -4.562 8.292 1.003 1.00 1.00 O ATOM 154 ND2 ASN A 12 -4.979 6.221 0.310 1.00 1.00 N ATOM 0 H ASN A 12 -1.421 4.733 0.006 1.00 1.00 H new ATOM 0 HA ASN A 12 -1.571 7.586 0.410 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -3.221 5.567 2.041 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -2.902 7.186 2.632 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -5.822 6.518 -0.181 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -4.698 5.241 0.294 1.00 1.00 H new ATOM 160 N GLY A 13 0.118 5.333 1.877 1.00 1.00 N ATOM 161 CA GLY A 13 1.196 4.983 2.799 1.00 1.00 C ATOM 162 C GLY A 13 2.267 4.093 2.168 1.00 1.00 C ATOM 163 O GLY A 13 3.224 3.734 2.856 1.00 1.00 O ATOM 0 H GLY A 13 -0.072 4.600 1.194 1.00 1.00 H new ATOM 0 HA2 GLY A 13 1.663 5.897 3.165 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.773 4.473 3.664 1.00 1.00 H new ATOM 167 N TRP A 14 2.114 3.764 0.875 1.00 1.00 N ATOM 168 CA TRP A 14 2.908 2.802 0.108 1.00 1.00 C ATOM 169 C TRP A 14 4.396 2.854 0.412 1.00 1.00 C ATOM 170 O TRP A 14 5.038 1.812 0.526 1.00 1.00 O ATOM 171 CB TRP A 14 2.715 3.110 -1.378 1.00 1.00 C ATOM 172 CG TRP A 14 3.302 2.168 -2.391 1.00 1.00 C ATOM 173 CD1 TRP A 14 3.870 0.959 -2.170 1.00 1.00 C ATOM 174 CD2 TRP A 14 3.440 2.402 -3.823 1.00 1.00 C ATOM 175 NE1 TRP A 14 4.301 0.415 -3.363 1.00 1.00 N ATOM 176 CE2 TRP A 14 4.075 1.272 -4.418 1.00 1.00 C ATOM 177 CE3 TRP A 14 3.145 3.492 -4.663 1.00 1.00 C ATOM 178 CZ2 TRP A 14 4.371 1.216 -5.788 1.00 1.00 C ATOM 179 CZ3 TRP A 14 3.424 3.444 -6.042 1.00 1.00 C ATOM 180 CH2 TRP A 14 4.032 2.307 -6.606 1.00 1.00 C ATOM 0 H TRP A 14 1.385 4.193 0.305 1.00 1.00 H new ATOM 0 HA TRP A 14 2.561 1.806 0.384 1.00 1.00 H new ATOM 0 HB2 TRP A 14 1.643 3.172 -1.566 1.00 1.00 H new ATOM 0 HB3 TRP A 14 3.130 4.100 -1.567 1.00 1.00 H new ATOM 0 HD1 TRP A 14 3.971 0.489 -1.203 1.00 1.00 H new ATOM 0 HE1 TRP A 14 4.732 -0.505 -3.452 1.00 1.00 H new ATOM 0 HE3 TRP A 14 2.697 4.380 -4.243 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 4.853 0.346 -6.208 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.170 4.285 -6.671 1.00 1.00 H new ATOM 0 HH2 TRP A 14 4.238 2.273 -7.666 1.00 1.00 H new ATOM 190 N GLU A 15 4.935 4.069 0.515 1.00 1.00 N ATOM 191 CA GLU A 15 6.362 4.341 0.582 1.00 1.00 C ATOM 192 C GLU A 15 7.062 3.507 1.670 1.00 1.00 C ATOM 193 O GLU A 15 8.183 3.041 1.457 1.00 1.00 O ATOM 194 CB GLU A 15 6.546 5.848 0.783 1.00 1.00 C ATOM 195 CG GLU A 15 8.017 6.279 0.715 1.00 1.00 C ATOM 196 CD GLU A 15 8.145 7.803 0.765 1.00 1.00 C ATOM 197 OE1 GLU A 15 8.065 8.350 1.887 1.00 1.00 O ATOM 198 OE2 GLU A 15 8.309 8.401 -0.322 1.00 1.00 O ATOM 0 H GLU A 15 4.367 4.916 0.555 1.00 1.00 H new ATOM 0 HA GLU A 15 6.840 4.041 -0.350 1.00 1.00 H new ATOM 0 HB2 GLU A 15 5.979 6.384 0.022 1.00 1.00 H new ATOM 0 HB3 GLU A 15 6.132 6.135 1.750 1.00 1.00 H new ATOM 0 HG2 GLU A 15 8.568 5.837 1.545 1.00 1.00 H new ATOM 0 HG3 GLU A 15 8.468 5.903 -0.203 1.00 1.00 H new ATOM 203 N GLY A 16 6.380 3.222 2.789 1.00 1.00 N ATOM 204 CA GLY A 16 6.924 2.406 3.874 1.00 1.00 C ATOM 205 C GLY A 16 7.152 0.931 3.506 1.00 1.00 C ATOM 206 O GLY A 16 7.814 0.225 4.261 1.00 1.00 O ATOM 0 H GLY A 16 5.432 3.555 2.963 1.00 1.00 H new ATOM 0 HA2 GLY A 16 7.871 2.838 4.197 1.00 1.00 H new ATOM 0 HA3 GLY A 16 6.244 2.455 4.725 1.00 1.00 H new ATOM 210 N MET A 17 6.595 0.457 2.384 1.00 1.00 N ATOM 211 CA MET A 17 6.857 -0.840 1.772 1.00 1.00 C ATOM 212 C MET A 17 7.793 -0.723 0.555 1.00 1.00 C ATOM 213 O MET A 17 8.299 -1.737 0.076 1.00 1.00 O ATOM 214 CB MET A 17 5.493 -1.455 1.420 1.00 1.00 C ATOM 215 CG MET A 17 5.570 -2.857 0.823 1.00 1.00 C ATOM 216 SD MET A 17 3.946 -3.614 0.542 1.00 1.00 S ATOM 217 CE MET A 17 4.473 -5.219 -0.109 1.00 1.00 C ATOM 0 H MET A 17 5.914 1.002 1.855 1.00 1.00 H new ATOM 0 HA MET A 17 7.388 -1.493 2.465 1.00 1.00 H new ATOM 0 HB2 MET A 17 4.880 -1.490 2.321 1.00 1.00 H new ATOM 0 HB3 MET A 17 4.984 -0.800 0.713 1.00 1.00 H new ATOM 0 HG2 MET A 17 6.109 -2.811 -0.123 1.00 1.00 H new ATOM 0 HG3 MET A 17 6.149 -3.496 1.490 1.00 1.00 H new ATOM 0 HE1 MET A 17 3.596 -5.824 -0.339 1.00 1.00 H new ATOM 0 HE2 MET A 17 5.059 -5.069 -1.016 1.00 1.00 H new ATOM 0 HE3 MET A 17 5.082 -5.732 0.636 1.00 1.00 H new ATOM 225 N ILE A 18 8.023 0.494 0.043 1.00 1.00 N ATOM 226 CA ILE A 18 9.030 0.761 -0.974 1.00 1.00 C ATOM 227 C ILE A 18 10.396 0.731 -0.280 1.00 1.00 C ATOM 228 O ILE A 18 11.308 0.053 -0.753 1.00 1.00 O ATOM 229 CB ILE A 18 8.753 2.083 -1.710 1.00 1.00 C ATOM 230 CG1 ILE A 18 7.343 2.019 -2.334 1.00 1.00 C ATOM 231 CG2 ILE A 18 9.815 2.282 -2.801 1.00 1.00 C ATOM 232 CD1 ILE A 18 7.034 3.210 -3.233 1.00 1.00 C ATOM 0 H ILE A 18 7.506 1.324 0.331 1.00 1.00 H new ATOM 0 HA ILE A 18 9.007 0.000 -1.754 1.00 1.00 H new ATOM 0 HB ILE A 18 8.799 2.923 -1.017 1.00 1.00 H new ATOM 0 HG12 ILE A 18 7.249 1.100 -2.913 1.00 1.00 H new ATOM 0 HG13 ILE A 18 6.601 1.971 -1.537 1.00 1.00 H new ATOM 0 HG21 ILE A 18 9.625 3.217 -3.327 1.00 1.00 H new ATOM 0 HG22 ILE A 18 10.804 2.317 -2.344 1.00 1.00 H new ATOM 0 HG23 ILE A 18 9.771 1.453 -3.507 1.00 1.00 H new ATOM 0 HD11 ILE A 18 6.029 3.106 -3.641 1.00 1.00 H new ATOM 0 HD12 ILE A 18 7.097 4.130 -2.652 1.00 1.00 H new ATOM 0 HD13 ILE A 18 7.755 3.246 -4.049 1.00 1.00 H new ATOM 243 N ASP A 19 10.521 1.435 0.854 1.00 1.00 N ATOM 244 CA ASP A 19 11.616 1.203 1.791 1.00 1.00 C ATOM 245 C ASP A 19 11.486 -0.204 2.396 1.00 1.00 C ATOM 246 O ASP A 19 10.404 -0.799 2.400 1.00 1.00 O ATOM 247 CB ASP A 19 11.633 2.291 2.877 1.00 1.00 C ATOM 248 CG ASP A 19 12.836 2.164 3.823 1.00 1.00 C ATOM 249 OD1 ASP A 19 13.876 1.622 3.378 1.00 1.00 O ATOM 250 OD2 ASP A 19 12.698 2.594 4.988 1.00 1.00 O ATOM 0 H ASP A 19 9.874 2.170 1.140 1.00 1.00 H new ATOM 0 HA ASP A 19 12.567 1.259 1.262 1.00 1.00 H new ATOM 0 HB2 ASP A 19 11.651 3.272 2.403 1.00 1.00 H new ATOM 0 HB3 ASP A 19 10.712 2.234 3.457 1.00 1.00 H new ATOM 254 N GLY A 20 12.596 -0.751 2.895 1.00 1.00 N ATOM 255 CA GLY A 20 12.712 -2.118 3.391 1.00 1.00 C ATOM 256 C GLY A 20 12.644 -3.142 2.256 1.00 1.00 C ATOM 257 O GLY A 20 13.609 -3.870 2.029 1.00 1.00 O ATOM 0 H GLY A 20 13.471 -0.231 2.966 1.00 1.00 H new ATOM 0 HA2 GLY A 20 13.654 -2.231 3.927 1.00 1.00 H new ATOM 0 HA3 GLY A 20 11.913 -2.314 4.106 1.00 1.00 H new TER 261 GLY A 20