USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 232 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 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 178:sc= -0.128 (180deg=-0.134) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 3:sc= 0.231! USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 72:sc= 1.15 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.122 K(o=-0.12,f=-2.5!) USER MOD Single : A 73 SER OG : rot 86:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 15 97.894 -16.207 11.283 1.00 0.00 N ATOM 36 CA LEU A 15 97.689 -14.777 11.476 1.00 0.00 C ATOM 37 C LEU A 15 98.383 -13.976 10.378 1.00 0.00 C ATOM 38 O LEU A 15 97.968 -12.865 10.051 1.00 0.00 O ATOM 39 CB LEU A 15 98.211 -14.345 12.847 1.00 0.00 C ATOM 40 CG LEU A 15 99.605 -14.868 13.204 1.00 0.00 C ATOM 41 CD1 LEU A 15 100.411 -13.794 13.920 1.00 0.00 C ATOM 42 CD2 LEU A 15 99.501 -16.120 14.061 1.00 0.00 C ATOM 0 HA LEU A 15 96.618 -14.578 11.425 1.00 0.00 H new ATOM 0 HB2 LEU A 15 98.227 -13.256 12.886 1.00 0.00 H new ATOM 0 HB3 LEU A 15 97.508 -14.681 13.609 1.00 0.00 H new ATOM 0 HG LEU A 15 100.123 -15.126 12.280 1.00 0.00 H new ATOM 0 HD11 LEU A 15 101.399 -14.184 14.166 1.00 0.00 H new ATOM 0 HD12 LEU A 15 100.515 -12.924 13.271 1.00 0.00 H new ATOM 0 HD13 LEU A 15 99.897 -13.504 14.836 1.00 0.00 H new ATOM 0 HD21 LEU A 15 100.501 -16.478 14.305 1.00 0.00 H new ATOM 0 HD22 LEU A 15 98.964 -15.888 14.981 1.00 0.00 H new ATOM 0 HD23 LEU A 15 98.963 -16.893 13.512 1.00 0.00 H new ATOM 54 N THR A 16 99.441 -14.549 9.810 1.00 0.00 N ATOM 55 CA THR A 16 100.189 -13.886 8.748 1.00 0.00 C ATOM 56 C THR A 16 99.413 -13.914 7.439 1.00 0.00 C ATOM 57 O THR A 16 99.521 -12.999 6.623 1.00 0.00 O ATOM 58 CB THR A 16 101.554 -14.551 8.563 1.00 0.00 C ATOM 59 OG1 THR A 16 102.150 -14.831 9.817 1.00 0.00 O ATOM 60 CG2 THR A 16 102.528 -13.707 7.770 1.00 0.00 C ATOM 0 H THR A 16 99.798 -15.469 10.067 1.00 0.00 H new ATOM 0 HA THR A 16 100.338 -12.846 9.038 1.00 0.00 H new ATOM 0 HB THR A 16 101.356 -15.467 8.007 1.00 0.00 H new ATOM 0 HG1 THR A 16 103.021 -15.258 9.677 1.00 0.00 H new ATOM 0 HG21 THR A 16 103.476 -14.237 7.676 1.00 0.00 H new ATOM 0 HG22 THR A 16 102.119 -13.515 6.778 1.00 0.00 H new ATOM 0 HG23 THR A 16 102.691 -12.760 8.284 1.00 0.00 H new ATOM 68 N GLN A 17 98.623 -14.966 7.242 1.00 0.00 N ATOM 69 CA GLN A 17 97.830 -15.094 6.030 1.00 0.00 C ATOM 70 C GLN A 17 96.813 -13.959 5.946 1.00 0.00 C ATOM 71 O GLN A 17 96.731 -13.258 4.937 1.00 0.00 O ATOM 72 CB GLN A 17 97.135 -16.464 5.984 1.00 0.00 C ATOM 73 CG GLN A 17 95.648 -16.432 6.315 1.00 0.00 C ATOM 74 CD GLN A 17 94.923 -17.686 5.871 1.00 0.00 C ATOM 75 OE1 GLN A 17 94.450 -17.775 4.737 1.00 0.00 O ATOM 76 NE2 GLN A 17 94.832 -18.665 6.763 1.00 0.00 N ATOM 0 H GLN A 17 98.517 -15.736 7.903 1.00 0.00 H new ATOM 0 HA GLN A 17 98.491 -15.025 5.166 1.00 0.00 H new ATOM 0 HB2 GLN A 17 97.263 -16.889 4.988 1.00 0.00 H new ATOM 0 HB3 GLN A 17 97.635 -17.134 6.683 1.00 0.00 H new ATOM 0 HG2 GLN A 17 95.522 -16.306 7.390 1.00 0.00 H new ATOM 0 HG3 GLN A 17 95.192 -15.565 5.837 1.00 0.00 H new ATOM 0 HE21 GLN A 17 95.238 -18.549 7.691 1.00 0.00 H new ATOM 0 HE22 GLN A 17 94.356 -19.534 6.520 1.00 0.00 H new ATOM 85 N VAL A 18 96.042 -13.777 7.018 1.00 0.00 N ATOM 86 CA VAL A 18 95.042 -12.718 7.056 1.00 0.00 C ATOM 87 C VAL A 18 95.723 -11.369 6.941 1.00 0.00 C ATOM 88 O VAL A 18 95.200 -10.447 6.318 1.00 0.00 O ATOM 89 CB VAL A 18 94.200 -12.738 8.349 1.00 0.00 C ATOM 90 CG1 VAL A 18 92.844 -12.094 8.107 1.00 0.00 C ATOM 91 CG2 VAL A 18 94.033 -14.157 8.877 1.00 0.00 C ATOM 0 H VAL A 18 96.092 -14.345 7.863 1.00 0.00 H new ATOM 0 HA VAL A 18 94.369 -12.890 6.216 1.00 0.00 H new ATOM 0 HB VAL A 18 94.731 -12.161 9.107 1.00 0.00 H new ATOM 0 HG11 VAL A 18 92.261 -12.116 9.028 1.00 0.00 H new ATOM 0 HG12 VAL A 18 92.983 -11.061 7.790 1.00 0.00 H new ATOM 0 HG13 VAL A 18 92.314 -12.644 7.329 1.00 0.00 H new ATOM 0 HG21 VAL A 18 93.435 -14.138 9.788 1.00 0.00 H new ATOM 0 HG22 VAL A 18 93.531 -14.768 8.127 1.00 0.00 H new ATOM 0 HG23 VAL A 18 95.013 -14.582 9.094 1.00 0.00 H new ATOM 101 N LYS A 19 96.910 -11.267 7.530 1.00 0.00 N ATOM 102 CA LYS A 19 97.677 -10.032 7.471 1.00 0.00 C ATOM 103 C LYS A 19 97.896 -9.625 6.022 1.00 0.00 C ATOM 104 O LYS A 19 98.067 -8.446 5.714 1.00 0.00 O ATOM 105 CB LYS A 19 99.021 -10.199 8.183 1.00 0.00 C ATOM 106 CG LYS A 19 98.978 -9.839 9.660 1.00 0.00 C ATOM 107 CD LYS A 19 100.276 -10.203 10.360 1.00 0.00 C ATOM 108 CE LYS A 19 100.021 -10.743 11.759 1.00 0.00 C ATOM 109 NZ LYS A 19 101.166 -10.477 12.674 1.00 0.00 N ATOM 0 H LYS A 19 97.358 -12.021 8.050 1.00 0.00 H new ATOM 0 HA LYS A 19 97.115 -9.248 7.978 1.00 0.00 H new ATOM 0 HB2 LYS A 19 99.351 -11.233 8.079 1.00 0.00 H new ATOM 0 HB3 LYS A 19 99.765 -9.575 7.687 1.00 0.00 H new ATOM 0 HG2 LYS A 19 98.791 -8.771 9.770 1.00 0.00 H new ATOM 0 HG3 LYS A 19 98.148 -10.358 10.138 1.00 0.00 H new ATOM 0 HD2 LYS A 19 100.811 -10.949 9.772 1.00 0.00 H new ATOM 0 HD3 LYS A 19 100.918 -9.324 10.419 1.00 0.00 H new ATOM 0 HE2 LYS A 19 99.118 -10.287 12.165 1.00 0.00 H new ATOM 0 HE3 LYS A 19 99.840 -11.817 11.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 100.939 -10.830 13.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 102.015 -10.961 12.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 101.345 -9.453 12.718 1.00 0.00 H new ATOM 123 N GLU A 20 97.867 -10.612 5.128 1.00 0.00 N ATOM 124 CA GLU A 20 98.038 -10.351 3.706 1.00 0.00 C ATOM 125 C GLU A 20 96.734 -9.830 3.106 1.00 0.00 C ATOM 126 O GLU A 20 96.732 -9.191 2.055 1.00 0.00 O ATOM 127 CB GLU A 20 98.485 -11.620 2.977 1.00 0.00 C ATOM 128 CG GLU A 20 99.937 -11.586 2.531 1.00 0.00 C ATOM 129 CD GLU A 20 100.640 -12.914 2.732 1.00 0.00 C ATOM 130 OE1 GLU A 20 100.259 -13.895 2.057 1.00 0.00 O ATOM 131 OE2 GLU A 20 101.570 -12.976 3.562 1.00 0.00 O ATOM 0 H GLU A 20 97.727 -11.594 5.365 1.00 0.00 H new ATOM 0 HA GLU A 20 98.811 -9.592 3.584 1.00 0.00 H new ATOM 0 HB2 GLU A 20 98.335 -12.478 3.633 1.00 0.00 H new ATOM 0 HB3 GLU A 20 97.849 -11.771 2.105 1.00 0.00 H new ATOM 0 HG2 GLU A 20 99.983 -11.311 1.477 1.00 0.00 H new ATOM 0 HG3 GLU A 20 100.466 -10.811 3.086 1.00 0.00 H new ATOM 138 N SER A 21 95.626 -10.111 3.789 1.00 0.00 N ATOM 139 CA SER A 21 94.312 -9.680 3.341 1.00 0.00 C ATOM 140 C SER A 21 93.877 -8.414 4.070 1.00 0.00 C ATOM 141 O SER A 21 93.529 -7.416 3.440 1.00 0.00 O ATOM 142 CB SER A 21 93.295 -10.786 3.586 1.00 0.00 C ATOM 143 OG SER A 21 92.745 -11.259 2.368 1.00 0.00 O ATOM 0 H SER A 21 95.617 -10.640 4.661 1.00 0.00 H new ATOM 0 HA SER A 21 94.368 -9.463 2.274 1.00 0.00 H new ATOM 0 HB2 SER A 21 93.772 -11.610 4.117 1.00 0.00 H new ATOM 0 HB3 SER A 21 92.497 -10.413 4.228 1.00 0.00 H new ATOM 0 HG SER A 21 92.097 -11.970 2.556 1.00 0.00 H new ATOM 149 N LEU A 22 93.905 -8.452 5.404 1.00 0.00 N ATOM 150 CA LEU A 22 93.518 -7.291 6.197 1.00 0.00 C ATOM 151 C LEU A 22 94.397 -6.097 5.845 1.00 0.00 C ATOM 152 O LEU A 22 94.030 -4.947 6.083 1.00 0.00 O ATOM 153 CB LEU A 22 93.617 -7.602 7.691 1.00 0.00 C ATOM 154 CG LEU A 22 95.038 -7.806 8.217 1.00 0.00 C ATOM 155 CD1 LEU A 22 95.607 -6.496 8.740 1.00 0.00 C ATOM 156 CD2 LEU A 22 95.056 -8.870 9.304 1.00 0.00 C ATOM 0 H LEU A 22 94.189 -9.266 5.950 1.00 0.00 H new ATOM 0 HA LEU A 22 92.482 -7.044 5.966 1.00 0.00 H new ATOM 0 HB2 LEU A 22 93.153 -6.788 8.248 1.00 0.00 H new ATOM 0 HB3 LEU A 22 93.037 -8.501 7.899 1.00 0.00 H new ATOM 0 HG LEU A 22 95.665 -8.147 7.393 1.00 0.00 H new ATOM 0 HD11 LEU A 22 96.619 -6.661 9.110 1.00 0.00 H new ATOM 0 HD12 LEU A 22 95.630 -5.762 7.934 1.00 0.00 H new ATOM 0 HD13 LEU A 22 94.980 -6.125 9.551 1.00 0.00 H new ATOM 0 HD21 LEU A 22 96.075 -9.002 9.667 1.00 0.00 H new ATOM 0 HD22 LEU A 22 94.415 -8.559 10.129 1.00 0.00 H new ATOM 0 HD23 LEU A 22 94.691 -9.813 8.896 1.00 0.00 H new ATOM 168 N SER A 23 95.557 -6.386 5.263 1.00 0.00 N ATOM 169 CA SER A 23 96.493 -5.347 4.858 1.00 0.00 C ATOM 170 C SER A 23 96.386 -5.082 3.359 1.00 0.00 C ATOM 171 O SER A 23 96.819 -4.037 2.875 1.00 0.00 O ATOM 172 CB SER A 23 97.924 -5.750 5.218 1.00 0.00 C ATOM 173 OG SER A 23 98.791 -4.630 5.195 1.00 0.00 O ATOM 0 H SER A 23 95.870 -7.335 5.061 1.00 0.00 H new ATOM 0 HA SER A 23 96.239 -4.431 5.392 1.00 0.00 H new ATOM 0 HB2 SER A 23 97.939 -6.205 6.209 1.00 0.00 H new ATOM 0 HB3 SER A 23 98.280 -6.504 4.516 1.00 0.00 H new ATOM 0 HG SER A 23 99.699 -4.914 5.430 1.00 0.00 H new ATOM 179 N SER A 24 95.805 -6.031 2.625 1.00 0.00 N ATOM 180 CA SER A 24 95.646 -5.883 1.182 1.00 0.00 C ATOM 181 C SER A 24 94.605 -4.816 0.851 1.00 0.00 C ATOM 182 O SER A 24 94.503 -4.371 -0.293 1.00 0.00 O ATOM 183 CB SER A 24 95.255 -7.219 0.546 1.00 0.00 C ATOM 184 OG SER A 24 94.640 -7.026 -0.716 1.00 0.00 O ATOM 0 H SER A 24 95.439 -6.904 3.005 1.00 0.00 H new ATOM 0 HA SER A 24 96.603 -5.564 0.770 1.00 0.00 H new ATOM 0 HB2 SER A 24 96.141 -7.843 0.430 1.00 0.00 H new ATOM 0 HB3 SER A 24 94.574 -7.754 1.207 1.00 0.00 H new ATOM 0 HG SER A 24 94.644 -6.072 -0.940 1.00 0.00 H new ATOM 190 N TYR A 25 93.848 -4.399 1.858 1.00 0.00 N ATOM 191 CA TYR A 25 92.832 -3.373 1.674 1.00 0.00 C ATOM 192 C TYR A 25 93.335 -2.039 2.212 1.00 0.00 C ATOM 193 O TYR A 25 92.774 -0.985 1.914 1.00 0.00 O ATOM 194 CB TYR A 25 91.530 -3.772 2.372 1.00 0.00 C ATOM 195 CG TYR A 25 90.345 -3.864 1.438 1.00 0.00 C ATOM 196 CD1 TYR A 25 89.645 -2.725 1.058 1.00 0.00 C ATOM 197 CD2 TYR A 25 89.927 -5.089 0.933 1.00 0.00 C ATOM 198 CE1 TYR A 25 88.562 -2.805 0.203 1.00 0.00 C ATOM 199 CE2 TYR A 25 88.845 -5.178 0.078 1.00 0.00 C ATOM 200 CZ TYR A 25 88.167 -4.033 -0.284 1.00 0.00 C ATOM 201 OH TYR A 25 87.089 -4.116 -1.135 1.00 0.00 O ATOM 0 H TYR A 25 93.919 -4.756 2.811 1.00 0.00 H new ATOM 0 HA TYR A 25 92.630 -3.270 0.608 1.00 0.00 H new ATOM 0 HB2 TYR A 25 91.671 -4.735 2.862 1.00 0.00 H new ATOM 0 HB3 TYR A 25 91.310 -3.046 3.154 1.00 0.00 H new ATOM 0 HD1 TYR A 25 89.952 -1.762 1.437 1.00 0.00 H new ATOM 0 HD2 TYR A 25 90.457 -5.987 1.214 1.00 0.00 H new ATOM 0 HE1 TYR A 25 88.028 -1.911 -0.082 1.00 0.00 H new ATOM 0 HE2 TYR A 25 88.532 -6.138 -0.304 1.00 0.00 H new ATOM 0 HH TYR A 25 86.943 -5.052 -1.387 1.00 0.00 H new ATOM 211 N TRP A 26 94.413 -2.095 2.987 1.00 0.00 N ATOM 212 CA TRP A 26 95.013 -0.894 3.544 1.00 0.00 C ATOM 213 C TRP A 26 96.071 -0.367 2.589 1.00 0.00 C ATOM 214 O TRP A 26 96.332 0.835 2.529 1.00 0.00 O ATOM 215 CB TRP A 26 95.633 -1.185 4.913 1.00 0.00 C ATOM 216 CG TRP A 26 96.198 0.031 5.581 1.00 0.00 C ATOM 217 CD1 TRP A 26 97.397 0.628 5.317 1.00 0.00 C ATOM 218 CD2 TRP A 26 95.588 0.797 6.625 1.00 0.00 C ATOM 219 NE1 TRP A 26 97.569 1.720 6.132 1.00 0.00 N ATOM 220 CE2 TRP A 26 96.473 1.845 6.946 1.00 0.00 C ATOM 221 CE3 TRP A 26 94.380 0.700 7.321 1.00 0.00 C ATOM 222 CZ2 TRP A 26 96.187 2.787 7.930 1.00 0.00 C ATOM 223 CZ3 TRP A 26 94.096 1.636 8.298 1.00 0.00 C ATOM 224 CH2 TRP A 26 94.996 2.668 8.594 1.00 0.00 C ATOM 0 H TRP A 26 94.887 -2.961 3.242 1.00 0.00 H new ATOM 0 HA TRP A 26 94.237 -0.140 3.676 1.00 0.00 H new ATOM 0 HB2 TRP A 26 94.875 -1.627 5.560 1.00 0.00 H new ATOM 0 HB3 TRP A 26 96.424 -1.926 4.795 1.00 0.00 H new ATOM 0 HD1 TRP A 26 98.106 0.291 4.576 1.00 0.00 H new ATOM 0 HE1 TRP A 26 98.381 2.338 6.132 1.00 0.00 H new ATOM 0 HE3 TRP A 26 93.680 -0.092 7.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 96.880 3.583 8.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 93.165 1.571 8.842 1.00 0.00 H new ATOM 0 HH2 TRP A 26 94.745 3.385 9.362 1.00 0.00 H new ATOM 235 N GLU A 27 96.664 -1.281 1.826 1.00 0.00 N ATOM 236 CA GLU A 27 97.680 -0.920 0.851 1.00 0.00 C ATOM 237 C GLU A 27 97.031 -0.485 -0.458 1.00 0.00 C ATOM 238 O GLU A 27 97.646 0.209 -1.268 1.00 0.00 O ATOM 239 CB GLU A 27 98.629 -2.094 0.604 1.00 0.00 C ATOM 240 CG GLU A 27 100.080 -1.678 0.425 1.00 0.00 C ATOM 241 CD GLU A 27 100.515 -1.695 -1.028 1.00 0.00 C ATOM 242 OE1 GLU A 27 99.741 -1.220 -1.885 1.00 0.00 O ATOM 243 OE2 GLU A 27 101.631 -2.183 -1.307 1.00 0.00 O ATOM 0 H GLU A 27 96.455 -2.279 1.867 1.00 0.00 H new ATOM 0 HA GLU A 27 98.256 -0.085 1.250 1.00 0.00 H new ATOM 0 HB2 GLU A 27 98.560 -2.788 1.441 1.00 0.00 H new ATOM 0 HB3 GLU A 27 98.302 -2.633 -0.285 1.00 0.00 H new ATOM 0 HG2 GLU A 27 100.220 -0.676 0.831 1.00 0.00 H new ATOM 0 HG3 GLU A 27 100.720 -2.347 1.000 1.00 0.00 H new ATOM 250 N SER A 28 95.779 -0.890 -0.653 1.00 0.00 N ATOM 251 CA SER A 28 95.041 -0.534 -1.854 1.00 0.00 C ATOM 252 C SER A 28 94.486 0.872 -1.733 1.00 0.00 C ATOM 253 O SER A 28 94.595 1.679 -2.657 1.00 0.00 O ATOM 254 CB SER A 28 93.903 -1.527 -2.083 1.00 0.00 C ATOM 255 OG SER A 28 93.536 -1.582 -3.451 1.00 0.00 O ATOM 0 H SER A 28 95.257 -1.465 0.008 1.00 0.00 H new ATOM 0 HA SER A 28 95.721 -0.570 -2.705 1.00 0.00 H new ATOM 0 HB2 SER A 28 94.208 -2.518 -1.746 1.00 0.00 H new ATOM 0 HB3 SER A 28 93.039 -1.239 -1.484 1.00 0.00 H new ATOM 0 HG SER A 28 92.807 -2.226 -3.568 1.00 0.00 H new ATOM 261 N ALA A 29 93.905 1.164 -0.579 1.00 0.00 N ATOM 262 CA ALA A 29 93.345 2.485 -0.322 1.00 0.00 C ATOM 263 C ALA A 29 94.379 3.563 -0.621 1.00 0.00 C ATOM 264 O ALA A 29 94.037 4.684 -0.996 1.00 0.00 O ATOM 265 CB ALA A 29 92.863 2.589 1.117 1.00 0.00 C ATOM 0 H ALA A 29 93.808 0.506 0.194 1.00 0.00 H new ATOM 0 HA ALA A 29 92.489 2.634 -0.980 1.00 0.00 H new ATOM 0 HB1 ALA A 29 92.448 3.582 1.291 1.00 0.00 H new ATOM 0 HB2 ALA A 29 92.094 1.838 1.298 1.00 0.00 H new ATOM 0 HB3 ALA A 29 93.701 2.422 1.794 1.00 0.00 H new ATOM 271 N LYS A 30 95.650 3.202 -0.468 1.00 0.00 N ATOM 272 CA LYS A 30 96.744 4.124 -0.736 1.00 0.00 C ATOM 273 C LYS A 30 97.150 4.047 -2.204 1.00 0.00 C ATOM 274 O LYS A 30 97.637 5.022 -2.776 1.00 0.00 O ATOM 275 CB LYS A 30 97.944 3.802 0.157 1.00 0.00 C ATOM 276 CG LYS A 30 98.738 5.030 0.574 1.00 0.00 C ATOM 277 CD LYS A 30 99.186 4.940 2.024 1.00 0.00 C ATOM 278 CE LYS A 30 100.089 3.739 2.255 1.00 0.00 C ATOM 279 NZ LYS A 30 99.822 3.087 3.567 1.00 0.00 N ATOM 0 H LYS A 30 95.946 2.276 -0.159 1.00 0.00 H new ATOM 0 HA LYS A 30 96.406 5.136 -0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 30 97.593 3.285 1.050 1.00 0.00 H new ATOM 0 HB3 LYS A 30 98.605 3.114 -0.370 1.00 0.00 H new ATOM 0 HG2 LYS A 30 99.610 5.137 -0.071 1.00 0.00 H new ATOM 0 HG3 LYS A 30 98.128 5.923 0.436 1.00 0.00 H new ATOM 0 HD2 LYS A 30 99.715 5.852 2.300 1.00 0.00 H new ATOM 0 HD3 LYS A 30 98.312 4.870 2.672 1.00 0.00 H new ATOM 0 HE2 LYS A 30 99.942 3.015 1.453 1.00 0.00 H new ATOM 0 HE3 LYS A 30 101.131 4.055 2.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 100.458 2.273 3.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 99.987 3.770 4.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 98.835 2.762 3.599 1.00 0.00 H new ATOM 293 N THR A 31 96.939 2.880 -2.812 1.00 0.00 N ATOM 294 CA THR A 31 97.277 2.680 -4.216 1.00 0.00 C ATOM 295 C THR A 31 96.345 3.485 -5.115 1.00 0.00 C ATOM 296 O THR A 31 96.740 3.935 -6.191 1.00 0.00 O ATOM 297 CB THR A 31 97.197 1.195 -4.576 1.00 0.00 C ATOM 298 OG1 THR A 31 98.035 0.428 -3.732 1.00 0.00 O ATOM 299 CG2 THR A 31 97.596 0.905 -6.006 1.00 0.00 C ATOM 0 H THR A 31 96.537 2.062 -2.354 1.00 0.00 H new ATOM 0 HA THR A 31 98.298 3.028 -4.374 1.00 0.00 H new ATOM 0 HB THR A 31 96.150 0.922 -4.445 1.00 0.00 H new ATOM 0 HG1 THR A 31 97.645 0.387 -2.834 1.00 0.00 H new ATOM 0 HG21 THR A 31 97.517 -0.165 -6.196 1.00 0.00 H new ATOM 0 HG22 THR A 31 96.935 1.444 -6.685 1.00 0.00 H new ATOM 0 HG23 THR A 31 98.624 1.228 -6.169 1.00 0.00 H new ATOM 307 N ALA A 32 95.106 3.667 -4.665 1.00 0.00 N ATOM 308 CA ALA A 32 94.121 4.423 -5.429 1.00 0.00 C ATOM 309 C ALA A 32 93.983 5.850 -4.908 1.00 0.00 C ATOM 310 O ALA A 32 93.101 6.593 -5.339 1.00 0.00 O ATOM 311 CB ALA A 32 92.776 3.714 -5.399 1.00 0.00 C ATOM 0 H ALA A 32 94.762 3.302 -3.777 1.00 0.00 H new ATOM 0 HA ALA A 32 94.470 4.480 -6.460 1.00 0.00 H new ATOM 0 HB1 ALA A 32 92.049 4.288 -5.973 1.00 0.00 H new ATOM 0 HB2 ALA A 32 92.879 2.720 -5.835 1.00 0.00 H new ATOM 0 HB3 ALA A 32 92.435 3.624 -4.368 1.00 0.00 H new ATOM 317 N ALA A 33 94.861 6.235 -3.986 1.00 0.00 N ATOM 318 CA ALA A 33 94.833 7.577 -3.422 1.00 0.00 C ATOM 319 C ALA A 33 95.762 8.503 -4.196 1.00 0.00 C ATOM 320 O ALA A 33 95.356 9.577 -4.638 1.00 0.00 O ATOM 321 CB ALA A 33 95.219 7.542 -1.950 1.00 0.00 C ATOM 0 H ALA A 33 95.599 5.636 -3.615 1.00 0.00 H new ATOM 0 HA ALA A 33 93.817 7.964 -3.504 1.00 0.00 H new ATOM 0 HB1 ALA A 33 95.193 8.553 -1.543 1.00 0.00 H new ATOM 0 HB2 ALA A 33 94.516 6.913 -1.404 1.00 0.00 H new ATOM 0 HB3 ALA A 33 96.225 7.135 -1.847 1.00 0.00 H new ATOM 327 N GLN A 34 97.009 8.074 -4.363 1.00 0.00 N ATOM 328 CA GLN A 34 97.992 8.861 -5.094 1.00 0.00 C ATOM 329 C GLN A 34 97.539 9.091 -6.533 1.00 0.00 C ATOM 330 O GLN A 34 97.984 10.031 -7.192 1.00 0.00 O ATOM 331 CB GLN A 34 99.352 8.160 -5.080 1.00 0.00 C ATOM 332 CG GLN A 34 100.103 8.316 -3.768 1.00 0.00 C ATOM 333 CD GLN A 34 100.780 7.032 -3.328 1.00 0.00 C ATOM 334 OE1 GLN A 34 100.560 6.551 -2.217 1.00 0.00 O ATOM 335 NE2 GLN A 34 101.609 6.471 -4.201 1.00 0.00 N ATOM 0 H GLN A 34 97.361 7.187 -4.002 1.00 0.00 H new ATOM 0 HA GLN A 34 98.087 9.829 -4.601 1.00 0.00 H new ATOM 0 HB2 GLN A 34 99.207 7.099 -5.282 1.00 0.00 H new ATOM 0 HB3 GLN A 34 99.965 8.557 -5.889 1.00 0.00 H new ATOM 0 HG2 GLN A 34 100.853 9.100 -3.874 1.00 0.00 H new ATOM 0 HG3 GLN A 34 99.409 8.641 -2.993 1.00 0.00 H new ATOM 0 HE21 GLN A 34 101.761 6.905 -5.111 1.00 0.00 H new ATOM 0 HE22 GLN A 34 102.093 5.606 -3.961 1.00 0.00 H new ATOM 344 N ASN A 35 96.645 8.231 -7.009 1.00 0.00 N ATOM 345 CA ASN A 35 96.123 8.341 -8.362 1.00 0.00 C ATOM 346 C ASN A 35 95.157 9.513 -8.469 1.00 0.00 C ATOM 347 O ASN A 35 95.395 10.464 -9.213 1.00 0.00 O ATOM 348 CB ASN A 35 95.412 7.046 -8.754 1.00 0.00 C ATOM 349 CG ASN A 35 95.439 6.798 -10.249 1.00 0.00 C ATOM 350 OD1 ASN A 35 96.368 6.179 -10.771 1.00 0.00 O ATOM 351 ND2 ASN A 35 94.418 7.280 -10.949 1.00 0.00 N ATOM 0 H ASN A 35 96.267 7.449 -6.474 1.00 0.00 H new ATOM 0 HA ASN A 35 96.957 8.513 -9.042 1.00 0.00 H new ATOM 0 HB2 ASN A 35 95.883 6.207 -8.241 1.00 0.00 H new ATOM 0 HB3 ASN A 35 94.377 7.087 -8.414 1.00 0.00 H new ATOM 0 HD21 ASN A 35 94.382 7.143 -11.959 1.00 0.00 H new ATOM 0 HD22 ASN A 35 93.670 7.787 -10.476 1.00 0.00 H new ATOM 835 N ILE A 66 125.426 -1.665 0.144 1.00 0.00 N ATOM 836 CA ILE A 66 125.082 -2.873 0.884 1.00 0.00 C ATOM 837 C ILE A 66 125.155 -4.113 -0.004 1.00 0.00 C ATOM 838 O ILE A 66 125.064 -5.239 0.485 1.00 0.00 O ATOM 839 CB ILE A 66 123.669 -2.777 1.486 1.00 0.00 C ATOM 840 CG1 ILE A 66 123.443 -1.400 2.113 1.00 0.00 C ATOM 841 CG2 ILE A 66 123.451 -3.878 2.516 1.00 0.00 C ATOM 842 CD1 ILE A 66 122.025 -1.176 2.588 1.00 0.00 C ATOM 0 HA ILE A 66 125.813 -2.964 1.688 1.00 0.00 H new ATOM 0 HB ILE A 66 122.944 -2.910 0.683 1.00 0.00 H new ATOM 0 HG12 ILE A 66 124.123 -1.278 2.956 1.00 0.00 H new ATOM 0 HG13 ILE A 66 123.698 -0.632 1.383 1.00 0.00 H new ATOM 0 HG21 ILE A 66 122.447 -3.794 2.931 1.00 0.00 H new ATOM 0 HG22 ILE A 66 123.566 -4.851 2.038 1.00 0.00 H new ATOM 0 HG23 ILE A 66 124.184 -3.778 3.317 1.00 0.00 H new ATOM 0 HD11 ILE A 66 121.939 -0.179 3.021 1.00 0.00 H new ATOM 0 HD12 ILE A 66 121.340 -1.265 1.745 1.00 0.00 H new ATOM 0 HD13 ILE A 66 121.772 -1.922 3.342 1.00 0.00 H new ATOM 854 N PHE A 67 125.321 -3.905 -1.311 1.00 0.00 N ATOM 855 CA PHE A 67 125.406 -5.013 -2.261 1.00 0.00 C ATOM 856 C PHE A 67 126.331 -6.109 -1.738 1.00 0.00 C ATOM 857 O PHE A 67 126.142 -7.289 -2.032 1.00 0.00 O ATOM 858 CB PHE A 67 125.903 -4.510 -3.619 1.00 0.00 C ATOM 859 CG PHE A 67 124.877 -4.619 -4.711 1.00 0.00 C ATOM 860 CD1 PHE A 67 124.780 -5.771 -5.474 1.00 0.00 C ATOM 861 CD2 PHE A 67 124.011 -3.570 -4.974 1.00 0.00 C ATOM 862 CE1 PHE A 67 123.837 -5.875 -6.480 1.00 0.00 C ATOM 863 CE2 PHE A 67 123.068 -3.667 -5.978 1.00 0.00 C ATOM 864 CZ PHE A 67 122.980 -4.822 -6.732 1.00 0.00 C ATOM 0 H PHE A 67 125.399 -2.980 -1.735 1.00 0.00 H new ATOM 0 HA PHE A 67 124.408 -5.434 -2.382 1.00 0.00 H new ATOM 0 HB2 PHE A 67 126.209 -3.468 -3.522 1.00 0.00 H new ATOM 0 HB3 PHE A 67 126.789 -5.077 -3.906 1.00 0.00 H new ATOM 0 HD1 PHE A 67 125.448 -6.597 -5.281 1.00 0.00 H new ATOM 0 HD2 PHE A 67 124.074 -2.666 -4.387 1.00 0.00 H new ATOM 0 HE1 PHE A 67 123.771 -6.779 -7.068 1.00 0.00 H new ATOM 0 HE2 PHE A 67 122.400 -2.841 -6.174 1.00 0.00 H new ATOM 0 HZ PHE A 67 122.242 -4.901 -7.517 1.00 0.00 H new ATOM 874 N THR A 68 127.324 -5.708 -0.953 1.00 0.00 N ATOM 875 CA THR A 68 128.273 -6.651 -0.379 1.00 0.00 C ATOM 876 C THR A 68 128.032 -6.818 1.119 1.00 0.00 C ATOM 877 O THR A 68 128.382 -7.843 1.701 1.00 0.00 O ATOM 878 CB THR A 68 129.707 -6.182 -0.628 1.00 0.00 C ATOM 879 OG1 THR A 68 129.930 -5.966 -2.011 1.00 0.00 O ATOM 880 CG2 THR A 68 130.751 -7.164 -0.144 1.00 0.00 C ATOM 0 H THR A 68 127.492 -4.734 -0.700 1.00 0.00 H new ATOM 0 HA THR A 68 128.127 -7.616 -0.864 1.00 0.00 H new ATOM 0 HB THR A 68 129.811 -5.257 -0.061 1.00 0.00 H new ATOM 0 HG1 THR A 68 130.852 -5.665 -2.151 1.00 0.00 H new ATOM 0 HG21 THR A 68 131.746 -6.769 -0.352 1.00 0.00 H new ATOM 0 HG22 THR A 68 130.638 -7.316 0.929 1.00 0.00 H new ATOM 0 HG23 THR A 68 130.623 -8.115 -0.661 1.00 0.00 H new ATOM 888 N ASP A 69 127.425 -5.806 1.737 1.00 0.00 N ATOM 889 CA ASP A 69 127.136 -5.855 3.166 1.00 0.00 C ATOM 890 C ASP A 69 125.977 -6.805 3.445 1.00 0.00 C ATOM 891 O ASP A 69 125.966 -7.505 4.458 1.00 0.00 O ATOM 892 CB ASP A 69 126.808 -4.456 3.691 1.00 0.00 C ATOM 893 CG ASP A 69 127.430 -4.188 5.049 1.00 0.00 C ATOM 894 OD1 ASP A 69 128.674 -4.149 5.134 1.00 0.00 O ATOM 895 OD2 ASP A 69 126.671 -4.018 6.026 1.00 0.00 O ATOM 0 H ASP A 69 127.126 -4.948 1.273 1.00 0.00 H new ATOM 0 HA ASP A 69 128.021 -6.225 3.683 1.00 0.00 H new ATOM 0 HB2 ASP A 69 127.162 -3.711 2.979 1.00 0.00 H new ATOM 0 HB3 ASP A 69 125.726 -4.341 3.761 1.00 0.00 H new ATOM 900 N GLN A 70 125.008 -6.828 2.536 1.00 0.00 N ATOM 901 CA GLN A 70 123.849 -7.697 2.681 1.00 0.00 C ATOM 902 C GLN A 70 124.255 -9.159 2.536 1.00 0.00 C ATOM 903 O GLN A 70 123.641 -10.046 3.131 1.00 0.00 O ATOM 904 CB GLN A 70 122.785 -7.343 1.640 1.00 0.00 C ATOM 905 CG GLN A 70 121.362 -7.444 2.165 1.00 0.00 C ATOM 906 CD GLN A 70 120.693 -8.750 1.784 1.00 0.00 C ATOM 907 OE1 GLN A 70 121.347 -9.685 1.321 1.00 0.00 O ATOM 908 NE2 GLN A 70 119.381 -8.820 1.976 1.00 0.00 N ATOM 0 H GLN A 70 125.003 -6.255 1.692 1.00 0.00 H new ATOM 0 HA GLN A 70 123.431 -7.548 3.677 1.00 0.00 H new ATOM 0 HB2 GLN A 70 122.961 -6.328 1.284 1.00 0.00 H new ATOM 0 HB3 GLN A 70 122.894 -8.005 0.781 1.00 0.00 H new ATOM 0 HG2 GLN A 70 121.371 -7.348 3.251 1.00 0.00 H new ATOM 0 HG3 GLN A 70 120.775 -6.612 1.776 1.00 0.00 H new ATOM 0 HE21 GLN A 70 118.879 -8.021 2.362 1.00 0.00 H new ATOM 0 HE22 GLN A 70 118.875 -9.673 1.737 1.00 0.00 H new ATOM 917 N VAL A 71 125.295 -9.404 1.744 1.00 0.00 N ATOM 918 CA VAL A 71 125.787 -10.755 1.521 1.00 0.00 C ATOM 919 C VAL A 71 126.778 -11.159 2.608 1.00 0.00 C ATOM 920 O VAL A 71 126.749 -12.286 3.101 1.00 0.00 O ATOM 921 CB VAL A 71 126.464 -10.871 0.144 1.00 0.00 C ATOM 922 CG1 VAL A 71 127.024 -12.271 -0.072 1.00 0.00 C ATOM 923 CG2 VAL A 71 125.487 -10.505 -0.962 1.00 0.00 C ATOM 0 H VAL A 71 125.813 -8.680 1.246 1.00 0.00 H new ATOM 0 HA VAL A 71 124.929 -11.427 1.554 1.00 0.00 H new ATOM 0 HB VAL A 71 127.297 -10.168 0.114 1.00 0.00 H new ATOM 0 HG11 VAL A 71 127.497 -12.326 -1.052 1.00 0.00 H new ATOM 0 HG12 VAL A 71 127.762 -12.491 0.700 1.00 0.00 H new ATOM 0 HG13 VAL A 71 126.215 -12.999 -0.018 1.00 0.00 H new ATOM 0 HG21 VAL A 71 125.983 -10.593 -1.929 1.00 0.00 H new ATOM 0 HG22 VAL A 71 124.632 -11.180 -0.930 1.00 0.00 H new ATOM 0 HG23 VAL A 71 125.145 -9.480 -0.821 1.00 0.00 H new ATOM 933 N LEU A 72 127.653 -10.230 2.977 1.00 0.00 N ATOM 934 CA LEU A 72 128.654 -10.487 4.007 1.00 0.00 C ATOM 935 C LEU A 72 127.989 -10.847 5.332 1.00 0.00 C ATOM 936 O LEU A 72 128.560 -11.570 6.148 1.00 0.00 O ATOM 937 CB LEU A 72 129.556 -9.264 4.191 1.00 0.00 C ATOM 938 CG LEU A 72 130.934 -9.558 4.784 1.00 0.00 C ATOM 939 CD1 LEU A 72 130.808 -9.998 6.234 1.00 0.00 C ATOM 940 CD2 LEU A 72 131.651 -10.620 3.964 1.00 0.00 C ATOM 0 H LEU A 72 127.690 -9.292 2.578 1.00 0.00 H new ATOM 0 HA LEU A 72 129.263 -11.332 3.684 1.00 0.00 H new ATOM 0 HB2 LEU A 72 129.690 -8.782 3.223 1.00 0.00 H new ATOM 0 HB3 LEU A 72 129.045 -8.549 4.836 1.00 0.00 H new ATOM 0 HG LEU A 72 131.525 -8.642 4.753 1.00 0.00 H new ATOM 0 HD11 LEU A 72 131.799 -10.203 6.639 1.00 0.00 H new ATOM 0 HD12 LEU A 72 130.335 -9.206 6.815 1.00 0.00 H new ATOM 0 HD13 LEU A 72 130.200 -10.901 6.289 1.00 0.00 H new ATOM 0 HD21 LEU A 72 132.630 -10.817 4.400 1.00 0.00 H new ATOM 0 HD22 LEU A 72 131.063 -11.538 3.963 1.00 0.00 H new ATOM 0 HD23 LEU A 72 131.774 -10.267 2.940 1.00 0.00 H new ATOM 952 N SER A 73 126.778 -10.339 5.538 1.00 0.00 N ATOM 953 CA SER A 73 126.034 -10.609 6.762 1.00 0.00 C ATOM 954 C SER A 73 125.409 -12.001 6.725 1.00 0.00 C ATOM 955 O SER A 73 125.136 -12.596 7.768 1.00 0.00 O ATOM 956 CB SER A 73 124.945 -9.555 6.965 1.00 0.00 C ATOM 957 OG SER A 73 125.503 -8.258 7.076 1.00 0.00 O ATOM 0 H SER A 73 126.291 -9.738 4.873 1.00 0.00 H new ATOM 0 HA SER A 73 126.733 -10.566 7.598 1.00 0.00 H new ATOM 0 HB2 SER A 73 124.247 -9.583 6.128 1.00 0.00 H new ATOM 0 HB3 SER A 73 124.374 -9.786 7.864 1.00 0.00 H new ATOM 0 HG SER A 73 125.628 -7.878 6.181 1.00 0.00 H new ATOM 963 N VAL A 74 125.187 -12.516 5.519 1.00 0.00 N ATOM 964 CA VAL A 74 124.597 -13.838 5.352 1.00 0.00 C ATOM 965 C VAL A 74 125.448 -14.899 6.039 1.00 0.00 C ATOM 966 O VAL A 74 124.931 -15.904 6.525 1.00 0.00 O ATOM 967 CB VAL A 74 124.432 -14.195 3.861 1.00 0.00 C ATOM 968 CG1 VAL A 74 123.884 -15.606 3.697 1.00 0.00 C ATOM 969 CG2 VAL A 74 123.526 -13.185 3.176 1.00 0.00 C ATOM 0 H VAL A 74 125.407 -12.038 4.645 1.00 0.00 H new ATOM 0 HA VAL A 74 123.610 -13.814 5.815 1.00 0.00 H new ATOM 0 HB VAL A 74 125.414 -14.159 3.389 1.00 0.00 H new ATOM 0 HG11 VAL A 74 123.777 -15.834 2.636 1.00 0.00 H new ATOM 0 HG12 VAL A 74 124.571 -16.319 4.153 1.00 0.00 H new ATOM 0 HG13 VAL A 74 122.911 -15.677 4.184 1.00 0.00 H new ATOM 0 HG21 VAL A 74 123.418 -13.448 2.124 1.00 0.00 H new ATOM 0 HG22 VAL A 74 122.547 -13.191 3.654 1.00 0.00 H new ATOM 0 HG23 VAL A 74 123.963 -12.190 3.258 1.00 0.00 H new