USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 -5 GLN : amide:sc= -0.213 X(o=-0.21,f=-0.12) USER MOD Single : A -6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -7 MET CE :methyl -153:sc= -0.332 (180deg=-1.17!) USER MOD Single : A -9 LYS NZ :NH3+ -158:sc=-0.00287 (180deg=-0.177) USER MOD Single : A 31 ASN : amide:sc= -0.0334 K(o=-0.033,f=-1.3) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.492 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A -11 ASN : amide:sc= -0.133 X(o=-0.13,f=-0.35) USER MOD Single : A -14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -16 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 34 N SER A -16 8.478 38.756 19.351 1.00 0.00 N ATOM 35 CA SER A -16 7.559 37.951 18.557 1.00 0.00 C ATOM 36 C SER A -16 6.351 37.528 19.387 1.00 0.00 C ATOM 37 O SER A -16 6.461 36.687 20.281 1.00 0.00 O ATOM 38 CB SER A -16 8.274 36.715 18.007 1.00 0.00 C ATOM 39 OG SER A -16 9.316 37.081 17.119 1.00 0.00 O ATOM 0 H1 SER A -16 9.292 39.032 18.766 1.00 0.00 H new ATOM 0 H2 SER A -16 7.989 39.609 19.689 1.00 0.00 H new ATOM 0 H3 SER A -16 8.810 38.202 20.166 1.00 0.00 H new ATOM 0 HA SER A -16 7.209 38.560 17.723 1.00 0.00 H new ATOM 0 HB2 SER A -16 8.683 36.131 18.831 1.00 0.00 H new ATOM 0 HB3 SER A -16 7.558 36.077 17.489 1.00 0.00 H new ATOM 0 HG SER A -16 9.758 36.274 16.783 1.00 0.00 H new ATOM 45 N VAL A -15 5.196 38.106 19.079 1.00 0.00 N ATOM 46 CA VAL A -15 3.971 37.785 19.800 1.00 0.00 C ATOM 47 C VAL A -15 3.177 36.718 19.062 1.00 0.00 C ATOM 48 O VAL A -15 2.376 36.001 19.661 1.00 0.00 O ATOM 49 CB VAL A -15 3.086 39.030 19.993 1.00 0.00 C ATOM 50 CG1 VAL A -15 1.914 38.718 20.912 1.00 0.00 C ATOM 51 CG2 VAL A -15 3.907 40.189 20.539 1.00 0.00 C ATOM 0 H VAL A -15 5.082 38.797 18.337 1.00 0.00 H new ATOM 0 HA VAL A -15 4.265 37.409 20.780 1.00 0.00 H new ATOM 0 HB VAL A -15 2.687 39.322 19.022 1.00 0.00 H new ATOM 0 HG11 VAL A -15 1.301 39.611 21.036 1.00 0.00 H new ATOM 0 HG12 VAL A -15 1.311 37.921 20.476 1.00 0.00 H new ATOM 0 HG13 VAL A -15 2.289 38.398 21.884 1.00 0.00 H new ATOM 0 HG21 VAL A -15 3.265 41.060 20.669 1.00 0.00 H new ATOM 0 HG22 VAL A -15 4.338 39.909 21.500 1.00 0.00 H new ATOM 0 HG23 VAL A -15 4.707 40.429 19.839 1.00 0.00 H new ATOM 61 N LYS A -14 3.429 36.593 17.766 1.00 0.00 N ATOM 62 CA LYS A -14 2.763 35.585 16.960 1.00 0.00 C ATOM 63 C LYS A -14 3.494 34.257 17.111 1.00 0.00 C ATOM 64 O LYS A -14 2.883 33.189 17.080 1.00 0.00 O ATOM 65 CB LYS A -14 2.723 36.007 15.489 1.00 0.00 C ATOM 66 CG LYS A -14 1.378 35.765 14.823 1.00 0.00 C ATOM 67 CD LYS A -14 1.042 34.282 14.759 1.00 0.00 C ATOM 68 CE LYS A -14 -0.193 33.952 15.582 1.00 0.00 C ATOM 69 NZ LYS A -14 -0.897 32.745 15.069 1.00 0.00 N ATOM 0 H LYS A -14 4.089 37.177 17.253 1.00 0.00 H new ATOM 0 HA LYS A -14 1.735 35.475 17.306 1.00 0.00 H new ATOM 0 HB2 LYS A -14 2.969 37.066 15.417 1.00 0.00 H new ATOM 0 HB3 LYS A -14 3.493 35.463 14.942 1.00 0.00 H new ATOM 0 HG2 LYS A -14 0.599 36.292 15.374 1.00 0.00 H new ATOM 0 HG3 LYS A -14 1.391 36.179 13.815 1.00 0.00 H new ATOM 0 HD2 LYS A -14 0.877 33.990 13.722 1.00 0.00 H new ATOM 0 HD3 LYS A -14 1.889 33.700 15.123 1.00 0.00 H new ATOM 0 HE2 LYS A -14 0.096 33.790 16.620 1.00 0.00 H new ATOM 0 HE3 LYS A -14 -0.875 34.802 15.570 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 -1.733 32.554 15.658 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 -1.195 32.909 14.086 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 -0.255 31.928 15.104 1.00 0.00 H new ATOM 83 N GLU A -13 4.808 34.341 17.301 1.00 0.00 N ATOM 84 CA GLU A -13 5.629 33.160 17.486 1.00 0.00 C ATOM 85 C GLU A -13 5.476 32.642 18.905 1.00 0.00 C ATOM 86 O GLU A -13 5.402 31.435 19.138 1.00 0.00 O ATOM 87 CB GLU A -13 7.098 33.472 17.191 1.00 0.00 C ATOM 88 CG GLU A -13 7.326 34.094 15.822 1.00 0.00 C ATOM 89 CD GLU A -13 7.911 33.112 14.826 1.00 0.00 C ATOM 90 OE1 GLU A -13 8.978 32.532 15.120 1.00 0.00 O ATOM 91 OE2 GLU A -13 7.304 32.925 13.751 1.00 0.00 O ATOM 0 H GLU A -13 5.324 35.221 17.330 1.00 0.00 H new ATOM 0 HA GLU A -13 5.296 32.391 16.789 1.00 0.00 H new ATOM 0 HB2 GLU A -13 7.478 34.149 17.956 1.00 0.00 H new ATOM 0 HB3 GLU A -13 7.678 32.552 17.264 1.00 0.00 H new ATOM 0 HG2 GLU A -13 6.380 34.475 15.438 1.00 0.00 H new ATOM 0 HG3 GLU A -13 7.997 34.948 15.922 1.00 0.00 H new ATOM 98 N LEU A -12 5.418 33.571 19.849 1.00 0.00 N ATOM 99 CA LEU A -12 5.260 33.220 21.255 1.00 0.00 C ATOM 100 C LEU A -12 3.845 32.720 21.530 1.00 0.00 C ATOM 101 O LEU A -12 3.615 31.964 22.473 1.00 0.00 O ATOM 102 CB LEU A -12 5.573 34.423 22.147 1.00 0.00 C ATOM 103 CG LEU A -12 7.017 34.503 22.648 1.00 0.00 C ATOM 104 CD1 LEU A -12 7.989 34.510 21.479 1.00 0.00 C ATOM 105 CD2 LEU A -12 7.211 35.740 23.514 1.00 0.00 C ATOM 0 H LEU A -12 5.478 34.573 19.668 1.00 0.00 H new ATOM 0 HA LEU A -12 5.963 32.420 21.485 1.00 0.00 H new ATOM 0 HB2 LEU A -12 5.346 35.334 21.594 1.00 0.00 H new ATOM 0 HB3 LEU A -12 4.907 34.399 23.009 1.00 0.00 H new ATOM 0 HG LEU A -12 7.221 33.621 23.256 1.00 0.00 H new ATOM 0 HD11 LEU A -12 9.010 34.567 21.855 1.00 0.00 H new ATOM 0 HD12 LEU A -12 7.867 33.595 20.899 1.00 0.00 H new ATOM 0 HD13 LEU A -12 7.788 35.372 20.844 1.00 0.00 H new ATOM 0 HD21 LEU A -12 8.243 35.782 23.862 1.00 0.00 H new ATOM 0 HD22 LEU A -12 6.989 36.632 22.929 1.00 0.00 H new ATOM 0 HD23 LEU A -12 6.540 35.692 24.372 1.00 0.00 H new ATOM 117 N ASN A -11 2.900 33.147 20.698 1.00 0.00 N ATOM 118 CA ASN A -11 1.509 32.741 20.851 1.00 0.00 C ATOM 119 C ASN A -11 1.321 31.278 20.461 1.00 0.00 C ATOM 120 O ASN A -11 0.397 30.614 20.928 1.00 0.00 O ATOM 121 CB ASN A -11 0.597 33.632 20.005 1.00 0.00 C ATOM 122 CG ASN A -11 -0.869 33.279 20.167 1.00 0.00 C ATOM 123 OD1 ASN A -11 -1.323 32.951 21.263 1.00 0.00 O ATOM 124 ND2 ASN A -11 -1.619 33.348 19.073 1.00 0.00 N ATOM 0 H ASN A -11 3.073 33.774 19.912 1.00 0.00 H new ATOM 0 HA ASN A -11 1.238 32.854 21.901 1.00 0.00 H new ATOM 0 HB2 ASN A -11 0.750 34.674 20.286 1.00 0.00 H new ATOM 0 HB3 ASN A -11 0.876 33.540 18.955 1.00 0.00 H new ATOM 0 HD21 ASN A -11 -2.613 33.124 19.121 1.00 0.00 H new ATOM 0 HD22 ASN A -11 -1.201 33.625 18.185 1.00 0.00 H new ATOM 131 N VAL A -10 2.205 30.786 19.602 1.00 0.00 N ATOM 132 CA VAL A -10 2.142 29.403 19.146 1.00 0.00 C ATOM 133 C VAL A -10 2.608 28.444 20.236 1.00 0.00 C ATOM 134 O VAL A -10 1.985 27.410 20.473 1.00 0.00 O ATOM 135 CB VAL A -10 3.002 29.186 17.887 1.00 0.00 C ATOM 136 CG1 VAL A -10 2.767 27.797 17.311 1.00 0.00 C ATOM 137 CG2 VAL A -10 2.709 30.258 16.849 1.00 0.00 C ATOM 0 H VAL A -10 2.975 31.325 19.207 1.00 0.00 H new ATOM 0 HA VAL A -10 1.099 29.197 18.904 1.00 0.00 H new ATOM 0 HB VAL A -10 4.052 29.263 18.169 1.00 0.00 H new ATOM 0 HG11 VAL A -10 3.383 27.663 16.422 1.00 0.00 H new ATOM 0 HG12 VAL A -10 3.033 27.045 18.054 1.00 0.00 H new ATOM 0 HG13 VAL A -10 1.716 27.687 17.044 1.00 0.00 H new ATOM 0 HG21 VAL A -10 3.326 30.088 15.967 1.00 0.00 H new ATOM 0 HG22 VAL A -10 1.656 30.216 16.569 1.00 0.00 H new ATOM 0 HG23 VAL A -10 2.934 31.240 17.266 1.00 0.00 H new ATOM 147 N LYS A -9 3.708 28.795 20.894 1.00 0.00 N ATOM 148 CA LYS A -9 4.262 27.967 21.960 1.00 0.00 C ATOM 149 C LYS A -9 3.223 27.705 23.046 1.00 0.00 C ATOM 150 O LYS A -9 3.250 26.666 23.706 1.00 0.00 O ATOM 151 CB LYS A -9 5.495 28.638 22.568 1.00 0.00 C ATOM 152 CG LYS A -9 6.762 28.431 21.755 1.00 0.00 C ATOM 153 CD LYS A -9 7.111 29.666 20.936 1.00 0.00 C ATOM 154 CE LYS A -9 8.423 30.285 21.388 1.00 0.00 C ATOM 155 NZ LYS A -9 8.386 30.680 22.823 1.00 0.00 N ATOM 0 H LYS A -9 4.234 29.649 20.708 1.00 0.00 H new ATOM 0 HA LYS A -9 4.554 27.011 21.526 1.00 0.00 H new ATOM 0 HB2 LYS A -9 5.306 29.707 22.665 1.00 0.00 H new ATOM 0 HB3 LYS A -9 5.651 28.249 23.574 1.00 0.00 H new ATOM 0 HG2 LYS A -9 7.589 28.192 22.424 1.00 0.00 H new ATOM 0 HG3 LYS A -9 6.633 27.577 21.090 1.00 0.00 H new ATOM 0 HD2 LYS A -9 7.179 29.397 19.882 1.00 0.00 H new ATOM 0 HD3 LYS A -9 6.311 30.401 21.026 1.00 0.00 H new ATOM 0 HE2 LYS A -9 9.234 29.574 21.228 1.00 0.00 H new ATOM 0 HE3 LYS A -9 8.641 31.160 20.776 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 9.108 31.407 23.002 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 7.446 31.061 23.054 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 8.577 29.848 23.417 1.00 0.00 H new ATOM 169 N GLU A -8 2.309 28.651 23.226 1.00 0.00 N ATOM 170 CA GLU A -8 1.261 28.521 24.231 1.00 0.00 C ATOM 171 C GLU A -8 0.404 27.290 23.964 1.00 0.00 C ATOM 172 O GLU A -8 0.570 26.252 24.603 1.00 0.00 O ATOM 173 CB GLU A -8 0.389 29.779 24.259 1.00 0.00 C ATOM 174 CG GLU A -8 0.637 30.664 25.470 1.00 0.00 C ATOM 175 CD GLU A -8 1.135 32.046 25.094 1.00 0.00 C ATOM 176 OE1 GLU A -8 0.316 32.866 24.631 1.00 0.00 O ATOM 177 OE2 GLU A -8 2.346 32.306 25.259 1.00 0.00 O ATOM 0 H GLU A -8 2.272 29.517 22.689 1.00 0.00 H new ATOM 0 HA GLU A -8 1.736 28.403 25.205 1.00 0.00 H new ATOM 0 HB2 GLU A -8 0.571 30.357 23.353 1.00 0.00 H new ATOM 0 HB3 GLU A -8 -0.660 29.484 24.244 1.00 0.00 H new ATOM 0 HG2 GLU A -8 -0.287 30.758 26.041 1.00 0.00 H new ATOM 0 HG3 GLU A -8 1.367 30.184 26.122 1.00 0.00 H new ATOM 184 N MET A -7 -0.509 27.421 23.016 1.00 0.00 N ATOM 185 CA MET A -7 -1.406 26.330 22.646 1.00 0.00 C ATOM 186 C MET A -7 -0.625 25.049 22.354 1.00 0.00 C ATOM 187 O MET A -7 -1.139 23.942 22.530 1.00 0.00 O ATOM 188 CB MET A -7 -2.240 26.724 21.424 1.00 0.00 C ATOM 189 CG MET A -7 -3.740 26.642 21.660 1.00 0.00 C ATOM 190 SD MET A -7 -4.385 24.970 21.459 1.00 0.00 S ATOM 191 CE MET A -7 -4.016 24.671 19.732 1.00 0.00 C ATOM 0 H MET A -7 -0.652 28.279 22.482 1.00 0.00 H new ATOM 0 HA MET A -7 -2.071 26.139 23.488 1.00 0.00 H new ATOM 0 HB2 MET A -7 -1.982 27.742 21.131 1.00 0.00 H new ATOM 0 HB3 MET A -7 -1.976 26.075 20.589 1.00 0.00 H new ATOM 0 HG2 MET A -7 -3.965 26.996 22.666 1.00 0.00 H new ATOM 0 HG3 MET A -7 -4.250 27.310 20.966 1.00 0.00 H new ATOM 0 HE1 MET A -7 -4.727 23.950 19.328 1.00 0.00 H new ATOM 0 HE2 MET A -7 -4.092 25.606 19.177 1.00 0.00 H new ATOM 0 HE3 MET A -7 -3.005 24.275 19.639 1.00 0.00 H new ATOM 201 N LYS A -6 0.618 25.209 21.907 1.00 0.00 N ATOM 202 CA LYS A -6 1.471 24.069 21.588 1.00 0.00 C ATOM 203 C LYS A -6 1.563 23.106 22.767 1.00 0.00 C ATOM 204 O LYS A -6 1.061 21.984 22.701 1.00 0.00 O ATOM 205 CB LYS A -6 2.871 24.546 21.196 1.00 0.00 C ATOM 206 CG LYS A -6 3.750 23.448 20.621 1.00 0.00 C ATOM 207 CD LYS A -6 3.315 23.063 19.217 1.00 0.00 C ATOM 208 CE LYS A -6 3.401 24.245 18.263 1.00 0.00 C ATOM 209 NZ LYS A -6 3.915 23.841 16.925 1.00 0.00 N ATOM 0 H LYS A -6 1.057 26.118 21.758 1.00 0.00 H new ATOM 0 HA LYS A -6 1.024 23.541 20.746 1.00 0.00 H new ATOM 0 HB2 LYS A -6 2.780 25.348 20.463 1.00 0.00 H new ATOM 0 HB3 LYS A -6 3.360 24.969 22.073 1.00 0.00 H new ATOM 0 HG2 LYS A -6 4.787 23.783 20.602 1.00 0.00 H new ATOM 0 HG3 LYS A -6 3.710 22.572 21.268 1.00 0.00 H new ATOM 0 HD2 LYS A -6 3.943 22.251 18.850 1.00 0.00 H new ATOM 0 HD3 LYS A -6 2.292 22.688 19.242 1.00 0.00 H new ATOM 0 HE2 LYS A -6 2.414 24.695 18.152 1.00 0.00 H new ATOM 0 HE3 LYS A -6 4.054 25.008 18.688 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 3.959 24.674 16.304 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 4.867 23.435 17.027 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 3.279 23.132 16.508 1.00 0.00 H new ATOM 223 N GLN A -5 2.205 23.548 23.845 1.00 0.00 N ATOM 224 CA GLN A -5 2.355 22.718 25.030 1.00 0.00 C ATOM 225 C GLN A -5 1.142 22.824 25.950 1.00 0.00 C ATOM 226 O GLN A -5 1.206 22.458 27.123 1.00 0.00 O ATOM 227 CB GLN A -5 3.591 23.151 25.797 1.00 0.00 C ATOM 228 CG GLN A -5 4.899 22.786 25.113 1.00 0.00 C ATOM 229 CD GLN A -5 5.503 23.950 24.352 1.00 0.00 C ATOM 230 OE1 GLN A -5 5.773 25.006 24.922 1.00 0.00 O ATOM 231 NE2 GLN A -5 5.716 23.760 23.054 1.00 0.00 N ATOM 0 H GLN A -5 2.627 24.473 23.920 1.00 0.00 H new ATOM 0 HA GLN A -5 2.448 21.683 24.702 1.00 0.00 H new ATOM 0 HB2 GLN A -5 3.557 24.231 25.942 1.00 0.00 H new ATOM 0 HB3 GLN A -5 3.570 22.696 26.787 1.00 0.00 H new ATOM 0 HG2 GLN A -5 5.611 22.437 25.861 1.00 0.00 H new ATOM 0 HG3 GLN A -5 4.727 21.958 24.426 1.00 0.00 H new ATOM 0 HE21 GLN A -5 5.476 22.867 22.623 1.00 0.00 H new ATOM 0 HE22 GLN A -5 6.119 24.507 22.489 1.00 0.00 H new ATOM 240 N LEU A -4 0.041 23.314 25.408 1.00 0.00 N ATOM 241 CA LEU A -4 -1.193 23.457 26.169 1.00 0.00 C ATOM 242 C LEU A -4 -2.030 22.193 26.069 1.00 0.00 C ATOM 243 O LEU A -4 -2.510 21.662 27.071 1.00 0.00 O ATOM 244 CB LEU A -4 -1.994 24.662 25.670 1.00 0.00 C ATOM 245 CG LEU A -4 -2.561 25.563 26.770 1.00 0.00 C ATOM 246 CD1 LEU A -4 -2.530 27.020 26.335 1.00 0.00 C ATOM 247 CD2 LEU A -4 -3.978 25.142 27.126 1.00 0.00 C ATOM 0 H LEU A -4 -0.026 23.622 24.438 1.00 0.00 H new ATOM 0 HA LEU A -4 -0.933 23.620 27.215 1.00 0.00 H new ATOM 0 HB2 LEU A -4 -1.354 25.262 25.024 1.00 0.00 H new ATOM 0 HB3 LEU A -4 -2.819 24.302 25.055 1.00 0.00 H new ATOM 0 HG LEU A -4 -1.938 25.456 27.658 1.00 0.00 H new ATOM 0 HD11 LEU A -4 -2.937 27.646 27.129 1.00 0.00 H new ATOM 0 HD12 LEU A -4 -1.501 27.317 26.130 1.00 0.00 H new ATOM 0 HD13 LEU A -4 -3.130 27.143 25.433 1.00 0.00 H new ATOM 0 HD21 LEU A -4 -4.365 25.793 27.910 1.00 0.00 H new ATOM 0 HD22 LEU A -4 -4.613 25.219 26.243 1.00 0.00 H new ATOM 0 HD23 LEU A -4 -3.973 24.111 27.481 1.00 0.00 H new ATOM 706 N GLY A 29 10.163 -0.384 1.336 1.00 0.00 N ATOM 707 CA GLY A 29 10.052 0.017 -0.054 1.00 0.00 C ATOM 708 C GLY A 29 11.197 -0.502 -0.901 1.00 0.00 C ATOM 709 O GLY A 29 10.976 -1.143 -1.928 1.00 0.00 O ATOM 0 HA2 GLY A 29 9.109 -0.349 -0.460 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.024 1.105 -0.114 1.00 0.00 H new ATOM 713 N ILE A 30 12.422 -0.226 -0.468 1.00 0.00 N ATOM 714 CA ILE A 30 13.606 -0.671 -1.195 1.00 0.00 C ATOM 715 C ILE A 30 13.633 -2.191 -1.320 1.00 0.00 C ATOM 716 O ILE A 30 14.168 -2.733 -2.287 1.00 0.00 O ATOM 717 CB ILE A 30 14.901 -0.192 -0.506 1.00 0.00 C ATOM 718 CG1 ILE A 30 14.895 1.330 -0.370 1.00 0.00 C ATOM 719 CG2 ILE A 30 16.124 -0.653 -1.287 1.00 0.00 C ATOM 720 CD1 ILE A 30 16.068 1.869 0.420 1.00 0.00 C ATOM 0 H ILE A 30 12.621 0.303 0.381 1.00 0.00 H new ATOM 0 HA ILE A 30 13.554 -0.231 -2.191 1.00 0.00 H new ATOM 0 HB ILE A 30 14.947 -0.630 0.491 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.901 1.776 -1.365 1.00 0.00 H new ATOM 0 HG13 ILE A 30 13.968 1.640 0.113 1.00 0.00 H new ATOM 0 HG21 ILE A 30 17.028 -0.306 -0.786 1.00 0.00 H new ATOM 0 HG22 ILE A 30 16.133 -1.742 -1.339 1.00 0.00 H new ATOM 0 HG23 ILE A 30 16.088 -0.242 -2.296 1.00 0.00 H new ATOM 0 HD11 ILE A 30 16.000 2.955 0.477 1.00 0.00 H new ATOM 0 HD12 ILE A 30 16.051 1.451 1.427 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.999 1.589 -0.074 1.00 0.00 H new ATOM 732 N ASN A 31 13.053 -2.874 -0.339 1.00 0.00 N ATOM 733 CA ASN A 31 13.010 -4.333 -0.345 1.00 0.00 C ATOM 734 C ASN A 31 12.372 -4.851 -1.629 1.00 0.00 C ATOM 735 O ASN A 31 12.982 -5.620 -2.371 1.00 0.00 O ATOM 736 CB ASN A 31 12.232 -4.848 0.868 1.00 0.00 C ATOM 737 CG ASN A 31 13.060 -4.820 2.138 1.00 0.00 C ATOM 738 OD1 ASN A 31 14.200 -4.355 2.141 1.00 0.00 O ATOM 739 ND2 ASN A 31 12.488 -5.321 3.227 1.00 0.00 N ATOM 0 H ASN A 31 12.606 -2.442 0.470 1.00 0.00 H new ATOM 0 HA ASN A 31 14.034 -4.702 -0.293 1.00 0.00 H new ATOM 0 HB2 ASN A 31 11.337 -4.241 1.007 1.00 0.00 H new ATOM 0 HB3 ASN A 31 11.899 -5.868 0.677 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.996 -5.331 4.111 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.541 -5.696 3.179 1.00 0.00 H new ATOM 746 N SER A 32 11.142 -4.419 -1.890 1.00 0.00 N ATOM 747 CA SER A 32 10.426 -4.835 -3.087 1.00 0.00 C ATOM 748 C SER A 32 11.175 -4.394 -4.340 1.00 0.00 C ATOM 749 O SER A 32 11.144 -5.073 -5.367 1.00 0.00 O ATOM 750 CB SER A 32 9.012 -4.250 -3.093 1.00 0.00 C ATOM 751 OG SER A 32 8.131 -5.037 -2.310 1.00 0.00 O ATOM 0 H SER A 32 10.622 -3.781 -1.287 1.00 0.00 H new ATOM 0 HA SER A 32 10.359 -5.923 -3.083 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.035 -3.231 -2.707 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.642 -4.194 -4.117 1.00 0.00 H new ATOM 0 HG SER A 32 7.235 -4.641 -2.329 1.00 0.00 H new ATOM 757 N PHE A 33 11.850 -3.253 -4.245 1.00 0.00 N ATOM 758 CA PHE A 33 12.612 -2.718 -5.366 1.00 0.00 C ATOM 759 C PHE A 33 13.773 -3.641 -5.722 1.00 0.00 C ATOM 760 O PHE A 33 13.982 -3.972 -6.890 1.00 0.00 O ATOM 761 CB PHE A 33 13.136 -1.320 -5.029 1.00 0.00 C ATOM 762 CG PHE A 33 12.284 -0.211 -5.579 1.00 0.00 C ATOM 763 CD1 PHE A 33 12.367 0.145 -6.915 1.00 0.00 C ATOM 764 CD2 PHE A 33 11.403 0.474 -4.759 1.00 0.00 C ATOM 765 CE1 PHE A 33 11.584 1.165 -7.424 1.00 0.00 C ATOM 766 CE2 PHE A 33 10.618 1.496 -5.262 1.00 0.00 C ATOM 767 CZ PHE A 33 10.709 1.841 -6.596 1.00 0.00 C ATOM 0 H PHE A 33 11.884 -2.681 -3.401 1.00 0.00 H new ATOM 0 HA PHE A 33 11.949 -2.651 -6.229 1.00 0.00 H new ATOM 0 HB2 PHE A 33 13.199 -1.216 -3.946 1.00 0.00 H new ATOM 0 HB3 PHE A 33 14.149 -1.217 -5.419 1.00 0.00 H new ATOM 0 HD1 PHE A 33 13.051 -0.380 -7.566 1.00 0.00 H new ATOM 0 HD2 PHE A 33 11.328 0.207 -3.715 1.00 0.00 H new ATOM 0 HE1 PHE A 33 11.657 1.433 -8.468 1.00 0.00 H new ATOM 0 HE2 PHE A 33 9.935 2.023 -4.612 1.00 0.00 H new ATOM 0 HZ PHE A 33 10.097 2.638 -6.991 1.00 0.00 H new ATOM 777 N VAL A 34 14.526 -4.054 -4.706 1.00 0.00 N ATOM 778 CA VAL A 34 15.666 -4.938 -4.913 1.00 0.00 C ATOM 779 C VAL A 34 15.252 -6.198 -5.663 1.00 0.00 C ATOM 780 O VAL A 34 15.570 -6.355 -6.838 1.00 0.00 O ATOM 781 CB VAL A 34 16.327 -5.332 -3.576 1.00 0.00 C ATOM 782 CG1 VAL A 34 17.589 -6.147 -3.822 1.00 0.00 C ATOM 783 CG2 VAL A 34 16.637 -4.093 -2.748 1.00 0.00 C ATOM 0 H VAL A 34 14.367 -3.791 -3.734 1.00 0.00 H new ATOM 0 HA VAL A 34 16.391 -4.387 -5.512 1.00 0.00 H new ATOM 0 HB VAL A 34 15.627 -5.951 -3.015 1.00 0.00 H new ATOM 0 HG11 VAL A 34 18.041 -6.415 -2.867 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.335 -7.054 -4.371 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.296 -5.556 -4.404 1.00 0.00 H new ATOM 0 HG21 VAL A 34 17.103 -4.390 -1.809 1.00 0.00 H new ATOM 0 HG22 VAL A 34 17.318 -3.446 -3.302 1.00 0.00 H new ATOM 0 HG23 VAL A 34 15.713 -3.554 -2.540 1.00 0.00 H new ATOM 793 N SER A 35 14.554 -7.102 -4.982 1.00 0.00 N ATOM 794 CA SER A 35 14.127 -8.345 -5.590 1.00 0.00 C ATOM 795 C SER A 35 13.468 -8.130 -6.928 1.00 0.00 C ATOM 796 O SER A 35 13.894 -8.716 -7.923 1.00 0.00 O ATOM 797 CB SER A 35 13.175 -9.101 -4.658 1.00 0.00 C ATOM 798 OG SER A 35 11.856 -8.593 -4.758 1.00 0.00 O ATOM 0 H SER A 35 14.275 -6.991 -4.007 1.00 0.00 H new ATOM 0 HA SER A 35 15.024 -8.941 -5.755 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.180 -10.162 -4.910 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.524 -9.016 -3.629 1.00 0.00 H new ATOM 0 HG SER A 35 11.266 -9.093 -4.155 1.00 0.00 H new ATOM 804 N GLY A 36 12.455 -7.286 -6.975 1.00 0.00 N ATOM 805 CA GLY A 36 11.808 -7.024 -8.247 1.00 0.00 C ATOM 806 C GLY A 36 12.836 -7.069 -9.356 1.00 0.00 C ATOM 807 O GLY A 36 12.630 -7.687 -10.400 1.00 0.00 O ATOM 0 H GLY A 36 12.071 -6.784 -6.175 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.028 -7.764 -8.429 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.323 -6.048 -8.226 1.00 0.00 H new ATOM 811 N VAL A 37 13.973 -6.434 -9.081 1.00 0.00 N ATOM 812 CA VAL A 37 15.091 -6.406 -9.990 1.00 0.00 C ATOM 813 C VAL A 37 16.067 -7.559 -9.730 1.00 0.00 C ATOM 814 O VAL A 37 16.193 -8.482 -10.535 1.00 0.00 O ATOM 815 CB VAL A 37 15.850 -5.066 -9.891 1.00 0.00 C ATOM 816 CG1 VAL A 37 16.994 -5.018 -10.892 1.00 0.00 C ATOM 817 CG2 VAL A 37 14.898 -3.900 -10.105 1.00 0.00 C ATOM 0 H VAL A 37 14.135 -5.924 -8.212 1.00 0.00 H new ATOM 0 HA VAL A 37 14.681 -6.518 -10.994 1.00 0.00 H new ATOM 0 HB VAL A 37 16.274 -4.985 -8.890 1.00 0.00 H new ATOM 0 HG11 VAL A 37 17.515 -4.064 -10.804 1.00 0.00 H new ATOM 0 HG12 VAL A 37 17.690 -5.832 -10.688 1.00 0.00 H new ATOM 0 HG13 VAL A 37 16.598 -5.123 -11.902 1.00 0.00 H new ATOM 0 HG21 VAL A 37 15.449 -2.962 -10.032 1.00 0.00 H new ATOM 0 HG22 VAL A 37 14.444 -3.978 -11.093 1.00 0.00 H new ATOM 0 HG23 VAL A 37 14.118 -3.923 -9.344 1.00 0.00 H new ATOM 827 N ALA A 38 16.789 -7.455 -8.609 1.00 0.00 N ATOM 828 CA ALA A 38 17.802 -8.426 -8.224 1.00 0.00 C ATOM 829 C ALA A 38 17.263 -9.656 -7.506 1.00 0.00 C ATOM 830 O ALA A 38 17.235 -10.762 -8.047 1.00 0.00 O ATOM 831 CB ALA A 38 18.851 -7.752 -7.345 1.00 0.00 C ATOM 0 H ALA A 38 16.682 -6.689 -7.944 1.00 0.00 H new ATOM 0 HA ALA A 38 18.234 -8.785 -9.158 1.00 0.00 H new ATOM 0 HB1 ALA A 38 19.608 -8.481 -7.058 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.321 -6.939 -7.898 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.374 -7.353 -6.450 1.00 0.00 H new ATOM 837 N SER A 39 16.908 -9.438 -6.248 1.00 0.00 N ATOM 838 CA SER A 39 16.439 -10.483 -5.351 1.00 0.00 C ATOM 839 C SER A 39 15.138 -11.161 -5.797 1.00 0.00 C ATOM 840 O SER A 39 14.608 -12.013 -5.083 1.00 0.00 O ATOM 841 CB SER A 39 16.303 -9.886 -3.956 1.00 0.00 C ATOM 842 OG SER A 39 16.751 -10.793 -2.963 1.00 0.00 O ATOM 0 H SER A 39 16.938 -8.515 -5.815 1.00 0.00 H new ATOM 0 HA SER A 39 17.177 -11.285 -5.361 1.00 0.00 H new ATOM 0 HB2 SER A 39 16.879 -8.963 -3.895 1.00 0.00 H new ATOM 0 HB3 SER A 39 15.261 -9.624 -3.770 1.00 0.00 H new ATOM 0 HG SER A 39 16.654 -10.383 -2.078 1.00 0.00 H new