USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=7 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 X(o=0,f=0) USER MOD Single : A -6 LYS NZ :NH3+ -157:sc= -2.29! (180deg=-2.45!) USER MOD Single : A -7 MET CE :methyl -173:sc= 0 (180deg=-0.0377) USER MOD Single : A -9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.13 X(o=-0.13,f=-0.00016) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 103:sc= -0.53! USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A -11 ASN : amide:sc= -0.322 X(o=-0.32,f=-0.018) USER MOD Single : A -14 LYS NZ :NH3+ 156:sc= -0.636 (180deg=-0.763) USER MOD Single : A -16 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -16 SER OG : rot 130:sc= -0.312 USER MOD ----------------------------------------------------------------- ATOM 34 N SER A -16 5.096 -25.695 9.962 1.00 0.00 N ATOM 35 CA SER A -16 5.041 -24.595 9.006 1.00 0.00 C ATOM 36 C SER A -16 4.922 -23.252 9.721 1.00 0.00 C ATOM 37 O SER A -16 4.119 -23.095 10.642 1.00 0.00 O ATOM 38 CB SER A -16 3.862 -24.784 8.050 1.00 0.00 C ATOM 39 OG SER A -16 3.637 -23.616 7.279 1.00 0.00 O ATOM 0 H1 SER A -16 5.177 -26.596 9.450 1.00 0.00 H new ATOM 0 H2 SER A -16 5.922 -25.574 10.583 1.00 0.00 H new ATOM 0 H3 SER A -16 4.229 -25.700 10.536 1.00 0.00 H new ATOM 0 HA SER A -16 5.969 -24.598 8.435 1.00 0.00 H new ATOM 0 HB2 SER A -16 4.058 -25.628 7.388 1.00 0.00 H new ATOM 0 HB3 SER A -16 2.964 -25.027 8.619 1.00 0.00 H new ATOM 0 HG SER A -16 3.574 -23.857 6.331 1.00 0.00 H new ATOM 45 N VAL A -15 5.717 -22.282 9.284 1.00 0.00 N ATOM 46 CA VAL A -15 5.696 -20.956 9.887 1.00 0.00 C ATOM 47 C VAL A -15 4.787 -20.026 9.100 1.00 0.00 C ATOM 48 O VAL A -15 4.243 -19.065 9.643 1.00 0.00 O ATOM 49 CB VAL A -15 7.108 -20.343 9.958 1.00 0.00 C ATOM 50 CG1 VAL A -15 7.097 -19.068 10.786 1.00 0.00 C ATOM 51 CG2 VAL A -15 8.098 -21.348 10.528 1.00 0.00 C ATOM 0 H VAL A -15 6.381 -22.389 8.517 1.00 0.00 H new ATOM 0 HA VAL A -15 5.315 -21.070 10.902 1.00 0.00 H new ATOM 0 HB VAL A -15 7.424 -20.088 8.946 1.00 0.00 H new ATOM 0 HG11 VAL A -15 8.103 -18.650 10.824 1.00 0.00 H new ATOM 0 HG12 VAL A -15 6.421 -18.344 10.331 1.00 0.00 H new ATOM 0 HG13 VAL A -15 6.759 -19.294 11.797 1.00 0.00 H new ATOM 0 HG21 VAL A -15 9.090 -20.898 10.571 1.00 0.00 H new ATOM 0 HG22 VAL A -15 7.787 -21.636 11.532 1.00 0.00 H new ATOM 0 HG23 VAL A -15 8.128 -22.231 9.890 1.00 0.00 H new ATOM 61 N LYS A -14 4.596 -20.340 7.827 1.00 0.00 N ATOM 62 CA LYS A -14 3.716 -19.555 6.978 1.00 0.00 C ATOM 63 C LYS A -14 2.278 -20.003 7.194 1.00 0.00 C ATOM 64 O LYS A -14 1.342 -19.212 7.084 1.00 0.00 O ATOM 65 CB LYS A -14 4.104 -19.708 5.505 1.00 0.00 C ATOM 66 CG LYS A -14 3.262 -18.863 4.564 1.00 0.00 C ATOM 67 CD LYS A -14 3.610 -17.387 4.680 1.00 0.00 C ATOM 68 CE LYS A -14 2.618 -16.644 5.562 1.00 0.00 C ATOM 69 NZ LYS A -14 3.292 -15.952 6.694 1.00 0.00 N ATOM 0 H LYS A -14 5.039 -21.132 7.361 1.00 0.00 H new ATOM 0 HA LYS A -14 3.813 -18.502 7.244 1.00 0.00 H new ATOM 0 HB2 LYS A -14 5.153 -19.436 5.384 1.00 0.00 H new ATOM 0 HB3 LYS A -14 4.011 -20.756 5.220 1.00 0.00 H new ATOM 0 HG2 LYS A -14 3.417 -19.195 3.537 1.00 0.00 H new ATOM 0 HG3 LYS A -14 2.206 -19.008 4.790 1.00 0.00 H new ATOM 0 HD2 LYS A -14 4.614 -17.281 5.091 1.00 0.00 H new ATOM 0 HD3 LYS A -14 3.623 -16.937 3.687 1.00 0.00 H new ATOM 0 HE2 LYS A -14 2.075 -15.914 4.962 1.00 0.00 H new ATOM 0 HE3 LYS A -14 1.882 -17.347 5.953 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 2.701 -15.160 7.019 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 3.433 -16.623 7.476 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 4.214 -15.589 6.379 1.00 0.00 H new ATOM 83 N GLU A -13 2.117 -21.283 7.524 1.00 0.00 N ATOM 84 CA GLU A -13 0.806 -21.847 7.782 1.00 0.00 C ATOM 85 C GLU A -13 0.329 -21.444 9.167 1.00 0.00 C ATOM 86 O GLU A -13 -0.837 -21.105 9.365 1.00 0.00 O ATOM 87 CB GLU A -13 0.843 -23.371 7.660 1.00 0.00 C ATOM 88 CG GLU A -13 -0.534 -24.013 7.638 1.00 0.00 C ATOM 89 CD GLU A -13 -0.488 -25.482 7.266 1.00 0.00 C ATOM 90 OE1 GLU A -13 0.162 -26.259 7.998 1.00 0.00 O ATOM 91 OE2 GLU A -13 -1.101 -25.856 6.245 1.00 0.00 O ATOM 0 H GLU A -13 2.886 -21.947 7.618 1.00 0.00 H new ATOM 0 HA GLU A -13 0.109 -21.458 7.040 1.00 0.00 H new ATOM 0 HB2 GLU A -13 1.375 -23.641 6.748 1.00 0.00 H new ATOM 0 HB3 GLU A -13 1.412 -23.780 8.495 1.00 0.00 H new ATOM 0 HG2 GLU A -13 -0.997 -23.905 8.619 1.00 0.00 H new ATOM 0 HG3 GLU A -13 -1.167 -23.482 6.927 1.00 0.00 H new ATOM 98 N LEU A -12 1.248 -21.476 10.122 1.00 0.00 N ATOM 99 CA LEU A -12 0.933 -21.103 11.495 1.00 0.00 C ATOM 100 C LEU A -12 0.748 -19.595 11.621 1.00 0.00 C ATOM 101 O LEU A -12 0.071 -19.117 12.532 1.00 0.00 O ATOM 102 CB LEU A -12 2.036 -21.577 12.444 1.00 0.00 C ATOM 103 CG LEU A -12 1.552 -22.055 13.815 1.00 0.00 C ATOM 104 CD1 LEU A -12 0.692 -20.993 14.481 1.00 0.00 C ATOM 105 CD2 LEU A -12 0.782 -23.361 13.681 1.00 0.00 C ATOM 0 H LEU A -12 2.217 -21.756 9.972 1.00 0.00 H new ATOM 0 HA LEU A -12 -0.003 -21.589 11.770 1.00 0.00 H new ATOM 0 HB2 LEU A -12 2.581 -22.390 11.965 1.00 0.00 H new ATOM 0 HB3 LEU A -12 2.744 -20.761 12.590 1.00 0.00 H new ATOM 0 HG LEU A -12 2.424 -22.231 14.445 1.00 0.00 H new ATOM 0 HD11 LEU A -12 0.358 -21.353 15.454 1.00 0.00 H new ATOM 0 HD12 LEU A -12 1.275 -20.082 14.612 1.00 0.00 H new ATOM 0 HD13 LEU A -12 -0.175 -20.782 13.855 1.00 0.00 H new ATOM 0 HD21 LEU A -12 0.445 -23.687 14.665 1.00 0.00 H new ATOM 0 HD22 LEU A -12 -0.082 -23.209 13.033 1.00 0.00 H new ATOM 0 HD23 LEU A -12 1.430 -24.123 13.249 1.00 0.00 H new ATOM 117 N ASN A -11 1.351 -18.848 10.701 1.00 0.00 N ATOM 118 CA ASN A -11 1.252 -17.395 10.713 1.00 0.00 C ATOM 119 C ASN A -11 -0.103 -16.937 10.191 1.00 0.00 C ATOM 120 O ASN A -11 -0.671 -15.956 10.672 1.00 0.00 O ATOM 121 CB ASN A -11 2.371 -16.774 9.876 1.00 0.00 C ATOM 122 CG ASN A -11 3.530 -16.292 10.727 1.00 0.00 C ATOM 123 OD1 ASN A -11 4.009 -15.169 10.565 1.00 0.00 O ATOM 124 ND2 ASN A -11 3.985 -17.139 11.641 1.00 0.00 N ATOM 0 H ASN A -11 1.913 -19.226 9.938 1.00 0.00 H new ATOM 0 HA ASN A -11 1.356 -17.061 11.745 1.00 0.00 H new ATOM 0 HB2 ASN A -11 2.733 -17.508 9.156 1.00 0.00 H new ATOM 0 HB3 ASN A -11 1.971 -15.937 9.304 1.00 0.00 H new ATOM 0 HD21 ASN A -11 4.762 -16.869 12.244 1.00 0.00 H new ATOM 0 HD22 ASN A -11 3.558 -18.060 11.740 1.00 0.00 H new ATOM 131 N VAL A -10 -0.612 -17.655 9.203 1.00 0.00 N ATOM 132 CA VAL A -10 -1.901 -17.334 8.604 1.00 0.00 C ATOM 133 C VAL A -10 -3.050 -17.727 9.529 1.00 0.00 C ATOM 134 O VAL A -10 -4.111 -17.103 9.520 1.00 0.00 O ATOM 135 CB VAL A -10 -2.076 -18.038 7.242 1.00 0.00 C ATOM 136 CG1 VAL A -10 -2.015 -19.549 7.403 1.00 0.00 C ATOM 137 CG2 VAL A -10 -3.381 -17.615 6.579 1.00 0.00 C ATOM 0 H VAL A -10 -0.151 -18.469 8.796 1.00 0.00 H new ATOM 0 HA VAL A -10 -1.922 -16.255 8.449 1.00 0.00 H new ATOM 0 HB VAL A -10 -1.253 -17.734 6.595 1.00 0.00 H new ATOM 0 HG11 VAL A -10 -2.141 -20.024 6.430 1.00 0.00 H new ATOM 0 HG12 VAL A -10 -1.049 -19.832 7.823 1.00 0.00 H new ATOM 0 HG13 VAL A -10 -2.811 -19.876 8.072 1.00 0.00 H new ATOM 0 HG21 VAL A -10 -3.484 -18.123 5.620 1.00 0.00 H new ATOM 0 HG22 VAL A -10 -4.219 -17.882 7.223 1.00 0.00 H new ATOM 0 HG23 VAL A -10 -3.375 -16.537 6.419 1.00 0.00 H new ATOM 147 N LYS A -9 -2.831 -18.768 10.326 1.00 0.00 N ATOM 148 CA LYS A -9 -3.847 -19.247 11.256 1.00 0.00 C ATOM 149 C LYS A -9 -4.163 -18.194 12.314 1.00 0.00 C ATOM 150 O LYS A -9 -5.321 -18.000 12.683 1.00 0.00 O ATOM 151 CB LYS A -9 -3.383 -20.540 11.929 1.00 0.00 C ATOM 152 CG LYS A -9 -3.711 -21.791 11.131 1.00 0.00 C ATOM 153 CD LYS A -9 -4.978 -22.461 11.641 1.00 0.00 C ATOM 154 CE LYS A -9 -5.813 -23.016 10.499 1.00 0.00 C ATOM 155 NZ LYS A -9 -6.496 -24.284 10.875 1.00 0.00 N ATOM 0 H LYS A -9 -1.959 -19.296 10.346 1.00 0.00 H new ATOM 0 HA LYS A -9 -4.756 -19.446 10.688 1.00 0.00 H new ATOM 0 HB2 LYS A -9 -2.306 -20.492 12.087 1.00 0.00 H new ATOM 0 HB3 LYS A -9 -3.846 -20.615 12.913 1.00 0.00 H new ATOM 0 HG2 LYS A -9 -3.833 -21.531 10.079 1.00 0.00 H new ATOM 0 HG3 LYS A -9 -2.878 -22.491 11.192 1.00 0.00 H new ATOM 0 HD2 LYS A -9 -4.714 -23.267 12.325 1.00 0.00 H new ATOM 0 HD3 LYS A -9 -5.568 -21.741 12.208 1.00 0.00 H new ATOM 0 HE2 LYS A -9 -6.557 -22.277 10.201 1.00 0.00 H new ATOM 0 HE3 LYS A -9 -5.174 -23.191 9.634 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 -7.055 -24.630 10.069 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 -5.785 -24.997 11.135 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 -7.126 -24.112 11.685 1.00 0.00 H new ATOM 169 N GLU A -8 -3.126 -17.520 12.803 1.00 0.00 N ATOM 170 CA GLU A -8 -3.298 -16.491 13.823 1.00 0.00 C ATOM 171 C GLU A -8 -4.196 -15.371 13.322 1.00 0.00 C ATOM 172 O GLU A -8 -5.082 -14.899 14.035 1.00 0.00 O ATOM 173 CB GLU A -8 -1.939 -15.926 14.242 1.00 0.00 C ATOM 174 CG GLU A -8 -0.955 -16.988 14.706 1.00 0.00 C ATOM 175 CD GLU A -8 -1.126 -17.344 16.170 1.00 0.00 C ATOM 176 OE1 GLU A -8 -2.237 -17.768 16.552 1.00 0.00 O ATOM 177 OE2 GLU A -8 -0.149 -17.197 16.935 1.00 0.00 O ATOM 0 H GLU A -8 -2.160 -17.668 12.510 1.00 0.00 H new ATOM 0 HA GLU A -8 -3.775 -16.951 14.689 1.00 0.00 H new ATOM 0 HB2 GLU A -8 -1.506 -15.384 13.402 1.00 0.00 H new ATOM 0 HB3 GLU A -8 -2.087 -15.204 15.045 1.00 0.00 H new ATOM 0 HG2 GLU A -8 -1.083 -17.885 14.101 1.00 0.00 H new ATOM 0 HG3 GLU A -8 0.062 -16.633 14.539 1.00 0.00 H new ATOM 184 N MET A -7 -3.957 -14.952 12.092 1.00 0.00 N ATOM 185 CA MET A -7 -4.736 -13.888 11.476 1.00 0.00 C ATOM 186 C MET A -7 -6.127 -14.382 11.090 1.00 0.00 C ATOM 187 O MET A -7 -7.090 -13.612 11.078 1.00 0.00 O ATOM 188 CB MET A -7 -4.013 -13.349 10.240 1.00 0.00 C ATOM 189 CG MET A -7 -3.801 -14.394 9.157 1.00 0.00 C ATOM 190 SD MET A -7 -3.160 -13.691 7.627 1.00 0.00 S ATOM 191 CE MET A -7 -4.600 -13.812 6.570 1.00 0.00 C ATOM 0 H MET A -7 -3.224 -15.335 11.495 1.00 0.00 H new ATOM 0 HA MET A -7 -4.846 -13.085 12.205 1.00 0.00 H new ATOM 0 HB2 MET A -7 -4.587 -12.520 9.826 1.00 0.00 H new ATOM 0 HB3 MET A -7 -3.045 -12.948 10.541 1.00 0.00 H new ATOM 0 HG2 MET A -7 -3.109 -15.153 9.521 1.00 0.00 H new ATOM 0 HG3 MET A -7 -4.746 -14.897 8.953 1.00 0.00 H new ATOM 0 HE1 MET A -7 -4.329 -13.532 5.552 1.00 0.00 H new ATOM 0 HE2 MET A -7 -4.972 -14.837 6.578 1.00 0.00 H new ATOM 0 HE3 MET A -7 -5.377 -13.141 6.936 1.00 0.00 H new ATOM 201 N LYS A -6 -6.222 -15.671 10.771 1.00 0.00 N ATOM 202 CA LYS A -6 -7.490 -16.276 10.377 1.00 0.00 C ATOM 203 C LYS A -6 -8.567 -16.042 11.429 1.00 0.00 C ATOM 204 O LYS A -6 -9.606 -15.451 11.137 1.00 0.00 O ATOM 205 CB LYS A -6 -7.311 -17.776 10.137 1.00 0.00 C ATOM 206 CG LYS A -6 -8.430 -18.400 9.319 1.00 0.00 C ATOM 207 CD LYS A -6 -8.295 -18.064 7.843 1.00 0.00 C ATOM 208 CE LYS A -6 -7.601 -19.180 7.078 1.00 0.00 C ATOM 209 NZ LYS A -6 -6.158 -18.887 6.854 1.00 0.00 N ATOM 0 H LYS A -6 -5.433 -16.317 10.778 1.00 0.00 H new ATOM 0 HA LYS A -6 -7.812 -15.800 9.451 1.00 0.00 H new ATOM 0 HB2 LYS A -6 -6.363 -17.943 9.626 1.00 0.00 H new ATOM 0 HB3 LYS A -6 -7.249 -18.284 11.099 1.00 0.00 H new ATOM 0 HG2 LYS A -6 -8.418 -19.482 9.449 1.00 0.00 H new ATOM 0 HG3 LYS A -6 -9.393 -18.045 9.687 1.00 0.00 H new ATOM 0 HD2 LYS A -6 -9.283 -17.889 7.417 1.00 0.00 H new ATOM 0 HD3 LYS A -6 -7.731 -17.138 7.730 1.00 0.00 H new ATOM 0 HE2 LYS A -6 -7.700 -20.115 7.630 1.00 0.00 H new ATOM 0 HE3 LYS A -6 -8.096 -19.323 6.117 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 -5.816 -19.431 6.036 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 -6.035 -17.871 6.670 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 -5.614 -19.154 7.699 1.00 0.00 H new ATOM 223 N GLN A -5 -8.322 -16.505 12.653 1.00 0.00 N ATOM 224 CA GLN A -5 -9.290 -16.330 13.725 1.00 0.00 C ATOM 225 C GLN A -5 -9.133 -14.973 14.404 1.00 0.00 C ATOM 226 O GLN A -5 -9.659 -14.746 15.493 1.00 0.00 O ATOM 227 CB GLN A -5 -9.103 -17.424 14.762 1.00 0.00 C ATOM 228 CG GLN A -5 -9.758 -18.744 14.388 1.00 0.00 C ATOM 229 CD GLN A -5 -8.762 -19.763 13.871 1.00 0.00 C ATOM 230 OE1 GLN A -5 -7.932 -20.275 14.623 1.00 0.00 O ATOM 231 NE2 GLN A -5 -8.838 -20.063 12.579 1.00 0.00 N ATOM 0 H GLN A -5 -7.471 -16.998 12.922 1.00 0.00 H new ATOM 0 HA GLN A -5 -10.287 -16.385 13.288 1.00 0.00 H new ATOM 0 HB2 GLN A -5 -8.036 -17.589 14.914 1.00 0.00 H new ATOM 0 HB3 GLN A -5 -9.512 -17.083 15.713 1.00 0.00 H new ATOM 0 HG2 GLN A -5 -10.270 -19.151 15.260 1.00 0.00 H new ATOM 0 HG3 GLN A -5 -10.518 -18.566 13.627 1.00 0.00 H new ATOM 0 HE21 GLN A -5 -9.541 -19.615 11.992 1.00 0.00 H new ATOM 0 HE22 GLN A -5 -8.193 -20.742 12.174 1.00 0.00 H new ATOM 240 N LEU A -4 -8.434 -14.070 13.738 1.00 0.00 N ATOM 241 CA LEU A -4 -8.229 -12.723 14.247 1.00 0.00 C ATOM 242 C LEU A -4 -9.340 -11.810 13.756 1.00 0.00 C ATOM 243 O LEU A -4 -10.222 -11.408 14.513 1.00 0.00 O ATOM 244 CB LEU A -4 -6.863 -12.185 13.815 1.00 0.00 C ATOM 245 CG LEU A -4 -6.047 -11.522 14.927 1.00 0.00 C ATOM 246 CD1 LEU A -4 -4.578 -11.448 14.541 1.00 0.00 C ATOM 247 CD2 LEU A -4 -6.590 -10.134 15.230 1.00 0.00 C ATOM 0 H LEU A -4 -7.995 -14.247 12.835 1.00 0.00 H new ATOM 0 HA LEU A -4 -8.252 -12.753 15.336 1.00 0.00 H new ATOM 0 HB2 LEU A -4 -6.281 -13.007 13.399 1.00 0.00 H new ATOM 0 HB3 LEU A -4 -7.011 -11.462 13.013 1.00 0.00 H new ATOM 0 HG LEU A -4 -6.134 -12.130 15.827 1.00 0.00 H new ATOM 0 HD11 LEU A -4 -4.014 -10.974 15.344 1.00 0.00 H new ATOM 0 HD12 LEU A -4 -4.195 -12.455 14.374 1.00 0.00 H new ATOM 0 HD13 LEU A -4 -4.471 -10.863 13.628 1.00 0.00 H new ATOM 0 HD21 LEU A -4 -5.998 -9.677 16.023 1.00 0.00 H new ATOM 0 HD22 LEU A -4 -6.533 -9.517 14.333 1.00 0.00 H new ATOM 0 HD23 LEU A -4 -7.629 -10.212 15.551 1.00 0.00 H new ATOM 706 N GLY A 29 10.028 0.213 0.601 1.00 0.00 N ATOM 707 CA GLY A 29 10.043 0.564 -0.806 1.00 0.00 C ATOM 708 C GLY A 29 11.239 -0.017 -1.535 1.00 0.00 C ATOM 709 O GLY A 29 11.085 -0.702 -2.546 1.00 0.00 O ATOM 0 HA2 GLY A 29 9.126 0.208 -1.276 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.052 1.649 -0.907 1.00 0.00 H new ATOM 713 N ILE A 30 12.434 0.256 -1.019 1.00 0.00 N ATOM 714 CA ILE A 30 13.659 -0.246 -1.629 1.00 0.00 C ATOM 715 C ILE A 30 13.703 -1.770 -1.595 1.00 0.00 C ATOM 716 O ILE A 30 14.294 -2.403 -2.470 1.00 0.00 O ATOM 717 CB ILE A 30 14.911 0.313 -0.924 1.00 0.00 C ATOM 718 CG1 ILE A 30 14.837 1.839 -0.840 1.00 0.00 C ATOM 719 CG2 ILE A 30 16.171 -0.122 -1.659 1.00 0.00 C ATOM 720 CD1 ILE A 30 16.050 2.467 -0.189 1.00 0.00 C ATOM 0 H ILE A 30 12.579 0.821 -0.182 1.00 0.00 H new ATOM 0 HA ILE A 30 13.658 0.091 -2.665 1.00 0.00 H new ATOM 0 HB ILE A 30 14.948 -0.087 0.089 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.723 2.245 -1.845 1.00 0.00 H new ATOM 0 HG13 ILE A 30 13.946 2.121 -0.279 1.00 0.00 H new ATOM 0 HG21 ILE A 30 17.047 0.280 -1.150 1.00 0.00 H new ATOM 0 HG22 ILE A 30 16.227 -1.210 -1.672 1.00 0.00 H new ATOM 0 HG23 ILE A 30 16.143 0.252 -2.682 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.929 3.550 -0.163 1.00 0.00 H new ATOM 0 HD12 ILE A 30 16.154 2.089 0.828 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.942 2.215 -0.762 1.00 0.00 H new ATOM 732 N ASN A 31 13.073 -2.355 -0.580 1.00 0.00 N ATOM 733 CA ASN A 31 13.039 -3.807 -0.436 1.00 0.00 C ATOM 734 C ASN A 31 12.432 -4.459 -1.673 1.00 0.00 C ATOM 735 O ASN A 31 13.056 -5.306 -2.311 1.00 0.00 O ATOM 736 CB ASN A 31 12.239 -4.199 0.810 1.00 0.00 C ATOM 737 CG ASN A 31 13.133 -4.577 1.975 1.00 0.00 C ATOM 738 OD1 ASN A 31 12.870 -5.548 2.683 1.00 0.00 O ATOM 739 ND2 ASN A 31 14.196 -3.808 2.180 1.00 0.00 N ATOM 0 H ASN A 31 12.580 -1.847 0.154 1.00 0.00 H new ATOM 0 HA ASN A 31 14.064 -4.162 -0.326 1.00 0.00 H new ATOM 0 HB2 ASN A 31 11.597 -3.368 1.103 1.00 0.00 H new ATOM 0 HB3 ASN A 31 11.585 -5.038 0.570 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.833 -4.013 2.950 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.376 -3.012 1.568 1.00 0.00 H new ATOM 746 N SER A 32 11.212 -4.053 -2.011 1.00 0.00 N ATOM 747 CA SER A 32 10.524 -4.595 -3.176 1.00 0.00 C ATOM 748 C SER A 32 11.309 -4.298 -4.450 1.00 0.00 C ATOM 749 O SER A 32 11.302 -5.086 -5.396 1.00 0.00 O ATOM 750 CB SER A 32 9.115 -4.008 -3.283 1.00 0.00 C ATOM 751 OG SER A 32 8.469 -4.444 -4.465 1.00 0.00 O ATOM 0 H SER A 32 10.681 -3.352 -1.495 1.00 0.00 H new ATOM 0 HA SER A 32 10.449 -5.676 -3.056 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.528 -4.304 -2.414 1.00 0.00 H new ATOM 0 HB3 SER A 32 9.170 -2.919 -3.275 1.00 0.00 H new ATOM 0 HG SER A 32 7.570 -4.056 -4.509 1.00 0.00 H new ATOM 757 N PHE A 33 11.986 -3.155 -4.464 1.00 0.00 N ATOM 758 CA PHE A 33 12.780 -2.750 -5.617 1.00 0.00 C ATOM 759 C PHE A 33 13.923 -3.730 -5.858 1.00 0.00 C ATOM 760 O PHE A 33 14.071 -4.271 -6.955 1.00 0.00 O ATOM 761 CB PHE A 33 13.333 -1.338 -5.413 1.00 0.00 C ATOM 762 CG PHE A 33 12.507 -0.270 -6.071 1.00 0.00 C ATOM 763 CD1 PHE A 33 12.387 -0.220 -7.451 1.00 0.00 C ATOM 764 CD2 PHE A 33 11.851 0.684 -5.310 1.00 0.00 C ATOM 765 CE1 PHE A 33 11.629 0.761 -8.060 1.00 0.00 C ATOM 766 CE2 PHE A 33 11.091 1.669 -5.913 1.00 0.00 C ATOM 767 CZ PHE A 33 10.980 1.707 -7.290 1.00 0.00 C ATOM 0 H PHE A 33 12.000 -2.492 -3.689 1.00 0.00 H new ATOM 0 HA PHE A 33 12.132 -2.753 -6.494 1.00 0.00 H new ATOM 0 HB2 PHE A 33 13.395 -1.132 -4.345 1.00 0.00 H new ATOM 0 HB3 PHE A 33 14.349 -1.294 -5.806 1.00 0.00 H new ATOM 0 HD1 PHE A 33 12.892 -0.957 -8.057 1.00 0.00 H new ATOM 0 HD2 PHE A 33 11.934 0.658 -4.234 1.00 0.00 H new ATOM 0 HE1 PHE A 33 11.544 0.789 -9.136 1.00 0.00 H new ATOM 0 HE2 PHE A 33 10.585 2.408 -5.309 1.00 0.00 H new ATOM 0 HZ PHE A 33 10.387 2.475 -7.764 1.00 0.00 H new ATOM 777 N VAL A 34 14.728 -3.958 -4.824 1.00 0.00 N ATOM 778 CA VAL A 34 15.857 -4.876 -4.923 1.00 0.00 C ATOM 779 C VAL A 34 15.404 -6.248 -5.404 1.00 0.00 C ATOM 780 O VAL A 34 15.659 -6.622 -6.544 1.00 0.00 O ATOM 781 CB VAL A 34 16.586 -5.019 -3.571 1.00 0.00 C ATOM 782 CG1 VAL A 34 17.801 -5.924 -3.708 1.00 0.00 C ATOM 783 CG2 VAL A 34 16.988 -3.653 -3.036 1.00 0.00 C ATOM 0 H VAL A 34 14.619 -3.520 -3.909 1.00 0.00 H new ATOM 0 HA VAL A 34 16.550 -4.454 -5.651 1.00 0.00 H new ATOM 0 HB VAL A 34 15.901 -5.478 -2.858 1.00 0.00 H new ATOM 0 HG11 VAL A 34 18.300 -6.011 -2.743 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.483 -6.911 -4.043 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.491 -5.499 -4.437 1.00 0.00 H new ATOM 0 HG21 VAL A 34 17.501 -3.773 -2.082 1.00 0.00 H new ATOM 0 HG22 VAL A 34 17.654 -3.165 -3.748 1.00 0.00 H new ATOM 0 HG23 VAL A 34 16.097 -3.041 -2.895 1.00 0.00 H new ATOM 793 N SER A 35 14.748 -7.007 -4.531 1.00 0.00 N ATOM 794 CA SER A 35 14.291 -8.339 -4.868 1.00 0.00 C ATOM 795 C SER A 35 13.566 -8.378 -6.189 1.00 0.00 C ATOM 796 O SER A 35 13.961 -9.125 -7.083 1.00 0.00 O ATOM 797 CB SER A 35 13.383 -8.886 -3.760 1.00 0.00 C ATOM 798 OG SER A 35 12.917 -10.187 -4.069 1.00 0.00 O ATOM 0 H SER A 35 14.523 -6.714 -3.580 1.00 0.00 H new ATOM 0 HA SER A 35 15.177 -8.967 -4.960 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.930 -8.908 -2.817 1.00 0.00 H new ATOM 0 HB3 SER A 35 12.534 -8.217 -3.620 1.00 0.00 H new ATOM 0 HG SER A 35 13.418 -10.847 -3.546 1.00 0.00 H new ATOM 804 N GLY A 36 12.529 -7.576 -6.335 1.00 0.00 N ATOM 805 CA GLY A 36 11.817 -7.561 -7.597 1.00 0.00 C ATOM 806 C GLY A 36 12.789 -7.789 -8.736 1.00 0.00 C ATOM 807 O GLY A 36 12.545 -8.589 -9.639 1.00 0.00 O ATOM 0 H GLY A 36 12.169 -6.944 -5.619 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.049 -8.335 -7.601 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.308 -6.606 -7.727 1.00 0.00 H new ATOM 811 N VAL A 37 13.922 -7.095 -8.646 1.00 0.00 N ATOM 812 CA VAL A 37 14.988 -7.212 -9.609 1.00 0.00 C ATOM 813 C VAL A 37 16.013 -8.279 -9.208 1.00 0.00 C ATOM 814 O VAL A 37 16.132 -9.323 -9.850 1.00 0.00 O ATOM 815 CB VAL A 37 15.710 -5.862 -9.797 1.00 0.00 C ATOM 816 CG1 VAL A 37 16.767 -5.960 -10.890 1.00 0.00 C ATOM 817 CG2 VAL A 37 14.707 -4.764 -10.113 1.00 0.00 C ATOM 0 H VAL A 37 14.117 -6.434 -7.894 1.00 0.00 H new ATOM 0 HA VAL A 37 14.526 -7.515 -10.549 1.00 0.00 H new ATOM 0 HB VAL A 37 16.214 -5.610 -8.864 1.00 0.00 H new ATOM 0 HG11 VAL A 37 17.263 -4.996 -11.004 1.00 0.00 H new ATOM 0 HG12 VAL A 37 17.503 -6.716 -10.618 1.00 0.00 H new ATOM 0 HG13 VAL A 37 16.293 -6.238 -11.831 1.00 0.00 H new ATOM 0 HG21 VAL A 37 15.232 -3.818 -10.243 1.00 0.00 H new ATOM 0 HG22 VAL A 37 14.173 -5.012 -11.031 1.00 0.00 H new ATOM 0 HG23 VAL A 37 13.995 -4.674 -9.292 1.00 0.00 H new ATOM 827 N ALA A 38 16.782 -7.968 -8.158 1.00 0.00 N ATOM 828 CA ALA A 38 17.841 -8.834 -7.666 1.00 0.00 C ATOM 829 C ALA A 38 17.368 -9.932 -6.726 1.00 0.00 C ATOM 830 O ALA A 38 17.339 -11.114 -7.070 1.00 0.00 O ATOM 831 CB ALA A 38 18.908 -7.999 -6.968 1.00 0.00 C ATOM 0 H ALA A 38 16.680 -7.102 -7.628 1.00 0.00 H new ATOM 0 HA ALA A 38 18.245 -9.336 -8.545 1.00 0.00 H new ATOM 0 HB1 ALA A 38 19.699 -8.653 -6.601 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.328 -7.282 -7.673 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.461 -7.465 -6.130 1.00 0.00 H new ATOM 837 N SER A 39 17.066 -9.508 -5.507 1.00 0.00 N ATOM 838 CA SER A 39 16.663 -10.393 -4.428 1.00 0.00 C ATOM 839 C SER A 39 15.341 -11.128 -4.685 1.00 0.00 C ATOM 840 O SER A 39 14.805 -11.774 -3.784 1.00 0.00 O ATOM 841 CB SER A 39 16.607 -9.581 -3.141 1.00 0.00 C ATOM 842 OG SER A 39 17.078 -10.334 -2.036 1.00 0.00 O ATOM 0 H SER A 39 17.095 -8.525 -5.238 1.00 0.00 H new ATOM 0 HA SER A 39 17.406 -11.187 -4.350 1.00 0.00 H new ATOM 0 HB2 SER A 39 17.208 -8.678 -3.251 1.00 0.00 H new ATOM 0 HB3 SER A 39 15.582 -9.260 -2.955 1.00 0.00 H new ATOM 0 HG SER A 39 17.032 -9.787 -1.224 1.00 0.00 H new