USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 126 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 SER N :NH3+ -111:sc= 0.138 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.49 USER MOD Single : A 12 ASN : amide:sc= 0.514 K(o=0.51,f=-0.0088) USER MOD Single : A 17 MET CE :methyl -176:sc= -0.0612 (180deg=-0.129) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.483 0.096 -0.304 1.00 0.00 N ATOM 2 CA SER A 1 -13.326 -1.366 -0.196 1.00 0.00 C ATOM 3 C SER A 1 -12.156 -1.687 0.730 1.00 0.00 C ATOM 4 O SER A 1 -11.313 -0.822 0.971 1.00 0.00 O ATOM 5 CB SER A 1 -13.127 -1.979 -1.589 1.00 0.00 C ATOM 6 OG SER A 1 -12.010 -1.390 -2.225 1.00 0.00 O ATOM 0 H1 SER A 1 -14.362 0.387 0.170 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.673 0.566 0.149 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.525 0.368 -1.307 1.00 0.00 H new ATOM 0 HA SER A 1 -14.229 -1.802 0.232 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.980 -3.056 -1.503 1.00 0.00 H new ATOM 0 HB3 SER A 1 -14.021 -1.826 -2.193 1.00 0.00 H new ATOM 0 HG SER A 1 -11.891 -1.789 -3.112 1.00 0.00 H new ATOM 12 N LEU A 2 -12.080 -2.931 1.221 1.00 0.00 N ATOM 13 CA LEU A 2 -10.904 -3.412 1.948 1.00 0.00 C ATOM 14 C LEU A 2 -9.668 -3.360 1.040 1.00 0.00 C ATOM 15 O LEU A 2 -8.573 -3.050 1.494 1.00 0.00 O ATOM 16 CB LEU A 2 -11.175 -4.838 2.464 1.00 0.00 C ATOM 17 CG LEU A 2 -10.536 -5.153 3.825 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.371 -6.177 4.608 1.00 0.00 C ATOM 19 CD2 LEU A 2 -9.150 -5.724 3.599 1.00 0.00 C ATOM 0 H LEU A 2 -12.824 -3.623 1.126 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.706 -2.770 2.806 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.252 -4.985 2.539 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.806 -5.553 1.729 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.486 -4.230 4.403 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.893 -6.379 5.567 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.371 -5.777 4.778 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.443 -7.102 4.036 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.689 -5.951 4.560 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.224 -6.637 3.008 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.539 -4.996 3.066 1.00 0.00 H new ATOM 31 N PHE A 3 -9.862 -3.573 -0.266 1.00 0.00 N ATOM 32 CA PHE A 3 -8.813 -3.398 -1.269 1.00 0.00 C ATOM 33 C PHE A 3 -8.289 -1.971 -1.262 1.00 0.00 C ATOM 34 O PHE A 3 -7.083 -1.754 -1.246 1.00 0.00 O ATOM 35 CB PHE A 3 -9.352 -3.727 -2.665 1.00 0.00 C ATOM 36 CG PHE A 3 -8.282 -4.250 -3.601 1.00 0.00 C ATOM 37 CD1 PHE A 3 -7.487 -3.351 -4.340 1.00 0.00 C ATOM 38 CD2 PHE A 3 -8.050 -5.635 -3.705 1.00 0.00 C ATOM 39 CE1 PHE A 3 -6.472 -3.835 -5.183 1.00 0.00 C ATOM 40 CE2 PHE A 3 -7.033 -6.118 -4.549 1.00 0.00 C ATOM 41 CZ PHE A 3 -6.245 -5.219 -5.288 1.00 0.00 C ATOM 0 H PHE A 3 -10.756 -3.873 -0.656 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.998 -4.078 -1.021 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.145 -4.469 -2.577 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.799 -2.832 -3.097 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.658 -2.288 -4.258 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.653 -6.327 -3.136 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.866 -3.144 -5.750 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.858 -7.181 -4.629 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.465 -5.591 -5.936 1.00 0.00 H new ATOM 51 N GLY A 4 -9.215 -1.013 -1.244 1.00 0.00 N ATOM 52 CA GLY A 4 -8.924 0.398 -1.032 1.00 0.00 C ATOM 53 C GLY A 4 -8.080 0.627 0.226 1.00 0.00 C ATOM 54 O GLY A 4 -7.117 1.383 0.168 1.00 0.00 O ATOM 0 H GLY A 4 -10.208 -1.204 -1.380 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.396 0.794 -1.900 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.859 0.952 -0.947 1.00 0.00 H new ATOM 58 N ALA A 5 -8.402 -0.033 1.347 1.00 0.00 N ATOM 59 CA ALA A 5 -7.600 0.068 2.567 1.00 0.00 C ATOM 60 C ALA A 5 -6.201 -0.555 2.412 1.00 0.00 C ATOM 61 O ALA A 5 -5.260 -0.064 3.028 1.00 0.00 O ATOM 62 CB ALA A 5 -8.352 -0.556 3.748 1.00 0.00 C ATOM 0 H ALA A 5 -9.215 -0.643 1.431 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.444 1.129 2.764 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -7.745 -0.475 4.650 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -9.295 -0.031 3.897 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.551 -1.607 3.538 1.00 0.00 H new ATOM 68 N ILE A 6 -6.053 -1.613 1.602 1.00 0.00 N ATOM 69 CA ILE A 6 -4.805 -2.221 1.187 1.00 0.00 C ATOM 70 C ILE A 6 -4.089 -1.261 0.227 1.00 0.00 C ATOM 71 O ILE A 6 -3.257 -0.445 0.626 1.00 0.00 O ATOM 72 CB ILE A 6 -5.065 -3.670 0.710 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.559 -4.519 1.908 1.00 0.00 C ATOM 74 CG2 ILE A 6 -3.787 -4.309 0.156 1.00 0.00 C ATOM 75 CD1 ILE A 6 -6.141 -5.870 1.493 1.00 0.00 C ATOM 0 H ILE A 6 -6.861 -2.089 1.200 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.095 -2.358 2.003 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.815 -3.639 -0.080 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.728 -4.684 2.594 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.317 -3.957 2.454 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.001 -5.326 -0.171 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.425 -3.724 -0.690 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.024 -4.331 0.934 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.468 -6.413 2.380 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.992 -5.712 0.831 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.379 -6.450 0.972 1.00 0.00 H new ATOM 87 N ALA A 7 -4.338 -1.452 -1.062 1.00 0.00 N ATOM 88 CA ALA A 7 -3.685 -0.787 -2.176 1.00 0.00 C ATOM 89 C ALA A 7 -3.678 0.733 -1.998 1.00 0.00 C ATOM 90 O ALA A 7 -2.629 1.339 -2.172 1.00 0.00 O ATOM 91 CB ALA A 7 -4.366 -1.190 -3.487 1.00 0.00 C ATOM 0 H ALA A 7 -5.046 -2.117 -1.374 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.643 -1.106 -2.208 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.874 -0.690 -4.321 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.294 -2.270 -3.618 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.416 -0.898 -3.457 1.00 0.00 H new ATOM 97 N GLY A 8 -4.785 1.347 -1.564 1.00 0.00 N ATOM 98 CA GLY A 8 -4.871 2.798 -1.426 1.00 0.00 C ATOM 99 C GLY A 8 -3.978 3.362 -0.317 1.00 0.00 C ATOM 100 O GLY A 8 -3.625 4.538 -0.380 1.00 0.00 O ATOM 0 H GLY A 8 -5.638 0.853 -1.301 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.596 3.262 -2.373 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.906 3.075 -1.224 1.00 0.00 H new ATOM 104 N PHE A 9 -3.575 2.551 0.673 1.00 0.00 N ATOM 105 CA PHE A 9 -2.492 2.918 1.583 1.00 0.00 C ATOM 106 C PHE A 9 -1.164 2.855 0.830 1.00 0.00 C ATOM 107 O PHE A 9 -0.398 3.818 0.873 1.00 0.00 O ATOM 108 CB PHE A 9 -2.483 2.007 2.828 1.00 0.00 C ATOM 109 CG PHE A 9 -1.104 1.733 3.411 1.00 0.00 C ATOM 110 CD1 PHE A 9 -0.385 2.760 4.053 1.00 0.00 C ATOM 111 CD2 PHE A 9 -0.508 0.467 3.242 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.915 2.519 4.533 1.00 0.00 C ATOM 113 CE2 PHE A 9 0.794 0.229 3.717 1.00 0.00 C ATOM 114 CZ PHE A 9 1.506 1.255 4.362 1.00 0.00 C ATOM 0 H PHE A 9 -3.987 1.637 0.860 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.646 3.937 1.939 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.103 2.464 3.599 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.947 1.056 2.568 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.833 3.735 4.177 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.053 -0.323 2.746 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.460 3.306 5.033 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.247 -0.743 3.586 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.506 1.072 4.726 1.00 0.00 H new ATOM 124 N ILE A 10 -0.886 1.736 0.149 1.00 0.00 N ATOM 125 CA ILE A 10 0.330 1.475 -0.583 1.00 0.00 C ATOM 126 C ILE A 10 0.556 2.604 -1.595 1.00 0.00 C ATOM 127 O ILE A 10 1.649 3.152 -1.644 1.00 0.00 O ATOM 128 CB ILE A 10 0.191 0.046 -1.142 1.00 0.00 C ATOM 129 CG1 ILE A 10 0.855 -0.920 -0.151 1.00 0.00 C ATOM 130 CG2 ILE A 10 0.768 -0.175 -2.525 1.00 0.00 C ATOM 131 CD1 ILE A 10 0.413 -2.363 -0.353 1.00 0.00 C ATOM 0 H ILE A 10 -1.545 0.959 0.100 1.00 0.00 H new ATOM 0 HA ILE A 10 1.241 1.487 0.015 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.878 -0.134 -1.255 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.938 -0.857 -0.259 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.617 -0.610 0.867 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.616 -1.213 -2.821 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.268 0.482 -3.237 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.835 0.047 -2.514 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.914 -3.002 0.374 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.666 -2.435 -0.218 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.675 -2.686 -1.361 1.00 0.00 H new ATOM 143 N GLU A 11 -0.475 3.044 -2.320 1.00 0.00 N ATOM 144 CA GLU A 11 -0.411 4.092 -3.331 1.00 0.00 C ATOM 145 C GLU A 11 0.146 5.441 -2.815 1.00 0.00 C ATOM 146 O GLU A 11 0.337 6.369 -3.600 1.00 0.00 O ATOM 147 CB GLU A 11 -1.811 4.244 -3.953 1.00 0.00 C ATOM 148 CG GLU A 11 -2.151 3.055 -4.868 1.00 0.00 C ATOM 149 CD GLU A 11 -3.634 3.023 -5.260 1.00 0.00 C ATOM 150 OE1 GLU A 11 -4.063 3.959 -5.971 1.00 0.00 O ATOM 151 OE2 GLU A 11 -4.325 2.061 -4.850 1.00 0.00 O ATOM 0 H GLU A 11 -1.414 2.661 -2.211 1.00 0.00 H new ATOM 0 HA GLU A 11 0.311 3.787 -4.089 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.556 4.320 -3.161 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.858 5.170 -4.525 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.541 3.108 -5.770 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.892 2.125 -4.362 1.00 0.00 H new ATOM 158 N ASN A 12 0.439 5.572 -1.514 1.00 0.00 N ATOM 159 CA ASN A 12 1.349 6.571 -0.951 1.00 0.00 C ATOM 160 C ASN A 12 2.424 5.903 -0.083 1.00 0.00 C ATOM 161 O ASN A 12 3.614 6.122 -0.293 1.00 0.00 O ATOM 162 CB ASN A 12 0.566 7.583 -0.104 1.00 0.00 C ATOM 163 CG ASN A 12 -0.030 8.768 -0.869 1.00 0.00 C ATOM 164 OD1 ASN A 12 -0.303 9.803 -0.273 1.00 0.00 O ATOM 165 ND2 ASN A 12 -0.251 8.673 -2.174 1.00 0.00 N ATOM 0 H ASN A 12 0.034 4.963 -0.803 1.00 0.00 H new ATOM 0 HA ASN A 12 1.836 7.088 -1.778 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.243 7.057 0.402 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.228 7.970 0.671 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.649 9.463 -2.683 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.023 7.810 -2.668 1.00 0.00 H new ATOM 172 N GLY A 13 2.016 5.129 0.929 1.00 0.00 N ATOM 173 CA GLY A 13 2.885 4.661 2.004 1.00 0.00 C ATOM 174 C GLY A 13 3.771 3.475 1.628 1.00 0.00 C ATOM 175 O GLY A 13 4.645 3.114 2.414 1.00 0.00 O ATOM 0 H GLY A 13 1.053 4.806 1.021 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.520 5.486 2.326 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.268 4.382 2.858 1.00 0.00 H new ATOM 179 N TRP A 14 3.580 2.884 0.442 1.00 0.00 N ATOM 180 CA TRP A 14 4.381 1.778 -0.073 1.00 0.00 C ATOM 181 C TRP A 14 5.852 2.122 -0.048 1.00 0.00 C ATOM 182 O TRP A 14 6.659 1.347 0.460 1.00 0.00 O ATOM 183 CB TRP A 14 3.955 1.502 -1.517 1.00 0.00 C ATOM 184 CG TRP A 14 4.636 0.443 -2.312 1.00 0.00 C ATOM 185 CD1 TRP A 14 5.160 -0.681 -1.803 1.00 0.00 C ATOM 186 CD2 TRP A 14 4.834 0.359 -3.754 1.00 0.00 C ATOM 187 NE1 TRP A 14 5.663 -1.471 -2.814 1.00 0.00 N ATOM 188 CE2 TRP A 14 5.529 -0.853 -4.041 1.00 0.00 C ATOM 189 CE3 TRP A 14 4.510 1.193 -4.843 1.00 0.00 C ATOM 190 CZ2 TRP A 14 5.940 -1.192 -5.339 1.00 0.00 C ATOM 191 CZ3 TRP A 14 4.893 0.851 -6.155 1.00 0.00 C ATOM 192 CH2 TRP A 14 5.615 -0.332 -6.402 1.00 0.00 C ATOM 0 H TRP A 14 2.842 3.174 -0.200 1.00 0.00 H new ATOM 0 HA TRP A 14 4.221 0.900 0.553 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.893 1.259 -1.499 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.059 2.437 -2.068 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.184 -0.931 -0.753 1.00 0.00 H new ATOM 0 HE1 TRP A 14 6.080 -2.391 -2.674 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.961 2.107 -4.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.497 -2.100 -5.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.631 1.501 -6.977 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.919 -0.579 -7.408 1.00 0.00 H new ATOM 203 N GLU A 15 6.189 3.279 -0.617 1.00 0.00 N ATOM 204 CA GLU A 15 7.570 3.559 -0.982 1.00 0.00 C ATOM 205 C GLU A 15 8.442 3.808 0.254 1.00 0.00 C ATOM 206 O GLU A 15 9.654 3.611 0.195 1.00 0.00 O ATOM 207 CB GLU A 15 7.630 4.726 -1.979 1.00 0.00 C ATOM 208 CG GLU A 15 6.942 4.367 -3.307 1.00 0.00 C ATOM 209 CD GLU A 15 7.074 5.496 -4.333 1.00 0.00 C ATOM 210 OE1 GLU A 15 8.078 5.484 -5.078 1.00 0.00 O ATOM 211 OE2 GLU A 15 6.166 6.357 -4.359 1.00 0.00 O ATOM 0 H GLU A 15 5.530 4.028 -0.832 1.00 0.00 H new ATOM 0 HA GLU A 15 7.982 2.678 -1.474 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.150 5.603 -1.544 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.670 4.993 -2.167 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.382 3.455 -3.710 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.887 4.160 -3.127 1.00 0.00 H new ATOM 218 N GLY A 16 7.827 4.148 1.394 1.00 0.00 N ATOM 219 CA GLY A 16 8.508 4.255 2.679 1.00 0.00 C ATOM 220 C GLY A 16 8.723 2.901 3.363 1.00 0.00 C ATOM 221 O GLY A 16 9.374 2.869 4.403 1.00 0.00 O ATOM 0 H GLY A 16 6.830 4.358 1.444 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.474 4.738 2.532 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.927 4.900 3.338 1.00 0.00 H new ATOM 225 N MET A 17 8.180 1.810 2.805 1.00 0.00 N ATOM 226 CA MET A 17 8.152 0.465 3.377 1.00 0.00 C ATOM 227 C MET A 17 8.690 -0.588 2.391 1.00 0.00 C ATOM 228 O MET A 17 8.426 -1.779 2.554 1.00 0.00 O ATOM 229 CB MET A 17 6.706 0.138 3.789 1.00 0.00 C ATOM 230 CG MET A 17 6.108 1.114 4.810 1.00 0.00 C ATOM 231 SD MET A 17 6.953 1.284 6.413 1.00 0.00 S ATOM 232 CE MET A 17 7.268 -0.444 6.870 1.00 0.00 C ATOM 0 H MET A 17 7.725 1.849 1.893 1.00 0.00 H new ATOM 0 HA MET A 17 8.804 0.438 4.250 1.00 0.00 H new ATOM 0 HB2 MET A 17 6.078 0.132 2.898 1.00 0.00 H new ATOM 0 HB3 MET A 17 6.677 -0.869 4.206 1.00 0.00 H new ATOM 0 HG2 MET A 17 6.066 2.100 4.347 1.00 0.00 H new ATOM 0 HG3 MET A 17 5.080 0.809 5.004 1.00 0.00 H new ATOM 0 HE1 MET A 17 7.716 -0.482 7.863 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.328 -0.996 6.875 1.00 0.00 H new ATOM 0 HE3 MET A 17 7.949 -0.893 6.147 1.00 0.00 H new ATOM 242 N ILE A 18 9.401 -0.168 1.333 1.00 0.00 N ATOM 243 CA ILE A 18 9.958 -1.064 0.314 1.00 0.00 C ATOM 244 C ILE A 18 10.993 -2.021 0.934 1.00 0.00 C ATOM 245 O ILE A 18 11.111 -3.155 0.475 1.00 0.00 O ATOM 246 CB ILE A 18 10.530 -0.218 -0.854 1.00 0.00 C ATOM 247 CG1 ILE A 18 9.418 0.492 -1.643 1.00 0.00 C ATOM 248 CG2 ILE A 18 11.408 -1.027 -1.822 1.00 0.00 C ATOM 249 CD1 ILE A 18 8.686 -0.338 -2.700 1.00 0.00 C ATOM 0 H ILE A 18 9.606 0.816 1.161 1.00 0.00 H new ATOM 0 HA ILE A 18 9.173 -1.699 -0.095 1.00 0.00 H new ATOM 0 HB ILE A 18 11.167 0.527 -0.377 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.680 0.863 -0.932 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.853 1.362 -2.135 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.774 -0.373 -2.614 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.254 -1.449 -1.280 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.819 -1.833 -2.260 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.927 0.277 -3.184 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.400 -0.688 -3.446 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.209 -1.195 -2.224 1.00 0.00 H new