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 :FLIP amide:sc= -0.0306 F(o=-0.99,f=-0.031) USER MOD Single : A -6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A -9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc=-0.00511 X(o=-0.0051,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 72:sc= 0.142 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A -11 ASN :FLIP amide:sc= -0.0781 F(o=-0.75,f=-0.078) 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 141:sc= 0.289 USER MOD ----------------------------------------------------------------- ATOM 34 N SER A -16 -16.516 -17.970 21.550 1.00 0.00 N ATOM 35 CA SER A -16 -16.910 -17.344 22.807 1.00 0.00 C ATOM 36 C SER A -16 -17.776 -16.114 22.557 1.00 0.00 C ATOM 37 O SER A -16 -17.357 -15.170 21.887 1.00 0.00 O ATOM 38 CB SER A -16 -15.673 -16.954 23.618 1.00 0.00 C ATOM 39 OG SER A -16 -15.268 -18.010 24.473 1.00 0.00 O ATOM 0 H1 SER A -16 -15.928 -18.804 21.747 1.00 0.00 H new ATOM 0 H2 SER A -16 -17.366 -18.262 21.026 1.00 0.00 H new ATOM 0 H3 SER A -16 -15.973 -17.291 20.979 1.00 0.00 H new ATOM 0 HA SER A -16 -17.495 -18.068 23.374 1.00 0.00 H new ATOM 0 HB2 SER A -16 -14.858 -16.697 22.942 1.00 0.00 H new ATOM 0 HB3 SER A -16 -15.889 -16.065 24.210 1.00 0.00 H new ATOM 0 HG SER A -16 -14.289 -18.058 24.492 1.00 0.00 H new ATOM 45 N VAL A -15 -18.983 -16.124 23.111 1.00 0.00 N ATOM 46 CA VAL A -15 -19.903 -15.006 22.946 1.00 0.00 C ATOM 47 C VAL A -15 -19.808 -14.053 24.126 1.00 0.00 C ATOM 48 O VAL A -15 -20.143 -12.874 24.014 1.00 0.00 O ATOM 49 CB VAL A -15 -21.359 -15.489 22.802 1.00 0.00 C ATOM 50 CG1 VAL A -15 -22.277 -14.327 22.446 1.00 0.00 C ATOM 51 CG2 VAL A -15 -21.453 -16.594 21.761 1.00 0.00 C ATOM 0 H VAL A -15 -19.346 -16.891 23.676 1.00 0.00 H new ATOM 0 HA VAL A -15 -19.615 -14.486 22.033 1.00 0.00 H new ATOM 0 HB VAL A -15 -21.685 -15.895 23.760 1.00 0.00 H new ATOM 0 HG11 VAL A -15 -23.301 -14.689 22.349 1.00 0.00 H new ATOM 0 HG12 VAL A -15 -22.232 -13.573 23.232 1.00 0.00 H new ATOM 0 HG13 VAL A -15 -21.957 -13.886 21.502 1.00 0.00 H new ATOM 0 HG21 VAL A -15 -22.488 -16.923 21.672 1.00 0.00 H new ATOM 0 HG22 VAL A -15 -21.108 -16.217 20.798 1.00 0.00 H new ATOM 0 HG23 VAL A -15 -20.830 -17.435 22.066 1.00 0.00 H new ATOM 61 N LYS A -14 -19.322 -14.559 25.250 1.00 0.00 N ATOM 62 CA LYS A -14 -19.151 -13.741 26.438 1.00 0.00 C ATOM 63 C LYS A -14 -17.792 -13.058 26.394 1.00 0.00 C ATOM 64 O LYS A -14 -17.628 -11.941 26.883 1.00 0.00 O ATOM 65 CB LYS A -14 -19.279 -14.591 27.704 1.00 0.00 C ATOM 66 CG LYS A -14 -19.156 -13.790 28.990 1.00 0.00 C ATOM 67 CD LYS A -14 -19.020 -14.699 30.201 1.00 0.00 C ATOM 68 CE LYS A -14 -17.567 -15.057 30.469 1.00 0.00 C ATOM 69 NZ LYS A -14 -17.309 -15.287 31.918 1.00 0.00 N ATOM 0 H LYS A -14 -19.040 -15.533 25.363 1.00 0.00 H new ATOM 0 HA LYS A -14 -19.934 -12.983 26.460 1.00 0.00 H new ATOM 0 HB2 LYS A -14 -20.243 -15.100 27.694 1.00 0.00 H new ATOM 0 HB3 LYS A -14 -18.510 -15.364 27.692 1.00 0.00 H new ATOM 0 HG2 LYS A -14 -18.289 -13.132 28.929 1.00 0.00 H new ATOM 0 HG3 LYS A -14 -20.032 -13.153 29.108 1.00 0.00 H new ATOM 0 HD2 LYS A -14 -19.442 -14.206 31.077 1.00 0.00 H new ATOM 0 HD3 LYS A -14 -19.596 -15.610 30.040 1.00 0.00 H new ATOM 0 HE2 LYS A -14 -17.304 -15.953 29.907 1.00 0.00 H new ATOM 0 HE3 LYS A -14 -16.923 -14.255 30.109 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 -16.307 -15.529 32.058 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 -17.535 -14.424 32.452 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 -17.904 -16.070 32.257 1.00 0.00 H new ATOM 83 N GLU A -13 -16.825 -13.735 25.781 1.00 0.00 N ATOM 84 CA GLU A -13 -15.486 -13.195 25.646 1.00 0.00 C ATOM 85 C GLU A -13 -15.426 -12.238 24.466 1.00 0.00 C ATOM 86 O GLU A -13 -14.713 -11.235 24.497 1.00 0.00 O ATOM 87 CB GLU A -13 -14.465 -14.321 25.463 1.00 0.00 C ATOM 88 CG GLU A -13 -14.677 -15.495 26.405 1.00 0.00 C ATOM 89 CD GLU A -13 -13.607 -16.559 26.258 1.00 0.00 C ATOM 90 OE1 GLU A -13 -13.177 -16.815 25.114 1.00 0.00 O ATOM 91 OE2 GLU A -13 -13.199 -17.136 27.288 1.00 0.00 O ATOM 0 H GLU A -13 -16.950 -14.660 25.371 1.00 0.00 H new ATOM 0 HA GLU A -13 -15.239 -12.651 26.558 1.00 0.00 H new ATOM 0 HB2 GLU A -13 -14.512 -14.679 24.434 1.00 0.00 H new ATOM 0 HB3 GLU A -13 -13.463 -13.920 25.616 1.00 0.00 H new ATOM 0 HG2 GLU A -13 -14.687 -15.134 27.433 1.00 0.00 H new ATOM 0 HG3 GLU A -13 -15.654 -15.938 26.213 1.00 0.00 H new ATOM 98 N LEU A -12 -16.189 -12.556 23.429 1.00 0.00 N ATOM 99 CA LEU A -12 -16.237 -11.724 22.235 1.00 0.00 C ATOM 100 C LEU A -12 -17.156 -10.523 22.437 1.00 0.00 C ATOM 101 O LEU A -12 -17.004 -9.498 21.774 1.00 0.00 O ATOM 102 CB LEU A -12 -16.705 -12.543 21.030 1.00 0.00 C ATOM 103 CG LEU A -12 -16.473 -11.883 19.669 1.00 0.00 C ATOM 104 CD1 LEU A -12 -16.172 -12.933 18.611 1.00 0.00 C ATOM 105 CD2 LEU A -12 -17.682 -11.050 19.270 1.00 0.00 C ATOM 0 H LEU A -12 -16.783 -13.384 23.391 1.00 0.00 H new ATOM 0 HA LEU A -12 -15.229 -11.356 22.045 1.00 0.00 H new ATOM 0 HB2 LEU A -12 -16.192 -13.505 21.042 1.00 0.00 H new ATOM 0 HB3 LEU A -12 -17.770 -12.748 21.141 1.00 0.00 H new ATOM 0 HG LEU A -12 -15.611 -11.221 19.748 1.00 0.00 H new ATOM 0 HD11 LEU A -12 -16.010 -12.445 17.650 1.00 0.00 H new ATOM 0 HD12 LEU A -12 -15.276 -13.487 18.892 1.00 0.00 H new ATOM 0 HD13 LEU A -12 -17.014 -13.621 18.531 1.00 0.00 H new ATOM 0 HD21 LEU A -12 -17.501 -10.587 18.300 1.00 0.00 H new ATOM 0 HD22 LEU A -12 -18.561 -11.691 19.208 1.00 0.00 H new ATOM 0 HD23 LEU A -12 -17.851 -10.274 20.016 1.00 0.00 H new ATOM 117 N ASN A -11 -18.109 -10.654 23.356 1.00 0.00 N ATOM 118 CA ASN A -11 -19.044 -9.575 23.635 1.00 0.00 C ATOM 119 C ASN A -11 -18.482 -8.620 24.680 1.00 0.00 C ATOM 120 O ASN A -11 -18.776 -7.425 24.669 1.00 0.00 O ATOM 121 CB ASN A -11 -20.388 -10.135 24.103 1.00 0.00 C ATOM 122 CG ASN A -11 -21.444 -9.057 24.245 1.00 0.00 C ATOM 123 OD1 ASN A -11 -21.379 -8.306 25.339 1.00 0.00 O flip ATOM 124 ND2 ASN A -11 -22.307 -8.900 23.382 1.00 0.00 N flip ATOM 0 H ASN A -11 -18.252 -11.494 23.917 1.00 0.00 H new ATOM 0 HA ASN A -11 -19.198 -9.019 22.710 1.00 0.00 H new ATOM 0 HB2 ASN A -11 -20.733 -10.886 23.393 1.00 0.00 H new ATOM 0 HB3 ASN A -11 -20.255 -10.639 25.061 1.00 0.00 H new ATOM 0 HD21 ASN A -11 -22.319 -9.500 22.557 1.00 0.00 H new ATOM 0 HD22 ASN A -11 -23.010 -8.170 23.491 1.00 0.00 H new ATOM 131 N VAL A -10 -17.669 -9.157 25.579 1.00 0.00 N ATOM 132 CA VAL A -10 -17.059 -8.357 26.634 1.00 0.00 C ATOM 133 C VAL A -10 -15.933 -7.489 26.078 1.00 0.00 C ATOM 134 O VAL A -10 -15.792 -6.324 26.449 1.00 0.00 O ATOM 135 CB VAL A -10 -16.506 -9.245 27.767 1.00 0.00 C ATOM 136 CG1 VAL A -10 -15.412 -10.164 27.245 1.00 0.00 C ATOM 137 CG2 VAL A -10 -15.993 -8.390 28.916 1.00 0.00 C ATOM 0 H VAL A -10 -17.416 -10.145 25.600 1.00 0.00 H new ATOM 0 HA VAL A -10 -17.841 -7.716 27.041 1.00 0.00 H new ATOM 0 HB VAL A -10 -17.319 -9.867 28.143 1.00 0.00 H new ATOM 0 HG11 VAL A -10 -15.036 -10.782 28.061 1.00 0.00 H new ATOM 0 HG12 VAL A -10 -15.818 -10.805 26.462 1.00 0.00 H new ATOM 0 HG13 VAL A -10 -14.597 -9.565 26.838 1.00 0.00 H new ATOM 0 HG21 VAL A -10 -15.607 -9.035 29.705 1.00 0.00 H new ATOM 0 HG22 VAL A -10 -15.196 -7.739 28.557 1.00 0.00 H new ATOM 0 HG23 VAL A -10 -16.808 -7.783 29.310 1.00 0.00 H new ATOM 147 N LYS A -9 -15.134 -8.067 25.186 1.00 0.00 N ATOM 148 CA LYS A -9 -14.020 -7.351 24.577 1.00 0.00 C ATOM 149 C LYS A -9 -14.507 -6.095 23.860 1.00 0.00 C ATOM 150 O LYS A -9 -13.865 -5.046 23.918 1.00 0.00 O ATOM 151 CB LYS A -9 -13.279 -8.261 23.593 1.00 0.00 C ATOM 152 CG LYS A -9 -11.888 -8.659 24.061 1.00 0.00 C ATOM 153 CD LYS A -9 -11.839 -10.117 24.492 1.00 0.00 C ATOM 154 CE LYS A -9 -10.498 -10.468 25.116 1.00 0.00 C ATOM 155 NZ LYS A -9 -10.646 -11.426 26.245 1.00 0.00 N ATOM 0 H LYS A -9 -15.238 -9.031 24.869 1.00 0.00 H new ATOM 0 HA LYS A -9 -13.335 -7.051 25.370 1.00 0.00 H new ATOM 0 HB2 LYS A -9 -13.870 -9.162 23.429 1.00 0.00 H new ATOM 0 HB3 LYS A -9 -13.198 -7.753 22.632 1.00 0.00 H new ATOM 0 HG2 LYS A -9 -11.171 -8.492 23.257 1.00 0.00 H new ATOM 0 HG3 LYS A -9 -11.587 -8.022 24.893 1.00 0.00 H new ATOM 0 HD2 LYS A -9 -12.637 -10.313 25.208 1.00 0.00 H new ATOM 0 HD3 LYS A -9 -12.020 -10.759 23.630 1.00 0.00 H new ATOM 0 HE2 LYS A -9 -9.846 -10.900 24.357 1.00 0.00 H new ATOM 0 HE3 LYS A -9 -10.014 -9.559 25.472 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 -9.710 -11.640 26.644 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 -11.248 -11.005 26.981 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 -11.084 -12.304 25.900 1.00 0.00 H new ATOM 169 N GLU A -8 -15.646 -6.210 23.185 1.00 0.00 N ATOM 170 CA GLU A -8 -16.221 -5.085 22.455 1.00 0.00 C ATOM 171 C GLU A -8 -16.497 -3.916 23.388 1.00 0.00 C ATOM 172 O GLU A -8 -15.819 -2.889 23.339 1.00 0.00 O ATOM 173 CB GLU A -8 -17.514 -5.511 21.758 1.00 0.00 C ATOM 174 CG GLU A -8 -17.283 -6.258 20.454 1.00 0.00 C ATOM 175 CD GLU A -8 -16.831 -5.344 19.332 1.00 0.00 C ATOM 176 OE1 GLU A -8 -15.783 -4.683 19.491 1.00 0.00 O ATOM 177 OE2 GLU A -8 -17.525 -5.289 18.295 1.00 0.00 O ATOM 0 H GLU A -8 -16.190 -7.071 23.128 1.00 0.00 H new ATOM 0 HA GLU A -8 -15.499 -4.764 21.704 1.00 0.00 H new ATOM 0 HB2 GLU A -8 -18.090 -6.144 22.433 1.00 0.00 H new ATOM 0 HB3 GLU A -8 -18.118 -4.626 21.558 1.00 0.00 H new ATOM 0 HG2 GLU A -8 -16.533 -7.033 20.611 1.00 0.00 H new ATOM 0 HG3 GLU A -8 -18.204 -6.761 20.159 1.00 0.00 H new ATOM 184 N MET A -7 -17.496 -4.088 24.234 1.00 0.00 N ATOM 185 CA MET A -7 -17.884 -3.058 25.192 1.00 0.00 C ATOM 186 C MET A -7 -16.685 -2.598 26.016 1.00 0.00 C ATOM 187 O MET A -7 -16.548 -1.412 26.326 1.00 0.00 O ATOM 188 CB MET A -7 -18.981 -3.586 26.119 1.00 0.00 C ATOM 189 CG MET A -7 -18.544 -4.776 26.959 1.00 0.00 C ATOM 190 SD MET A -7 -19.817 -5.312 28.118 1.00 0.00 S ATOM 191 CE MET A -7 -19.196 -4.619 29.648 1.00 0.00 C ATOM 0 H MET A -7 -18.060 -4.937 24.280 1.00 0.00 H new ATOM 0 HA MET A -7 -18.266 -2.203 24.634 1.00 0.00 H new ATOM 0 HB2 MET A -7 -19.304 -2.783 26.781 1.00 0.00 H new ATOM 0 HB3 MET A -7 -19.846 -3.872 25.520 1.00 0.00 H new ATOM 0 HG2 MET A -7 -18.285 -5.605 26.301 1.00 0.00 H new ATOM 0 HG3 MET A -7 -17.642 -4.514 27.512 1.00 0.00 H new ATOM 0 HE1 MET A -7 -19.877 -4.866 30.462 1.00 0.00 H new ATOM 0 HE2 MET A -7 -18.210 -5.033 29.861 1.00 0.00 H new ATOM 0 HE3 MET A -7 -19.122 -3.536 29.553 1.00 0.00 H new ATOM 201 N LYS A -6 -15.815 -3.542 26.365 1.00 0.00 N ATOM 202 CA LYS A -6 -14.625 -3.235 27.150 1.00 0.00 C ATOM 203 C LYS A -6 -13.789 -2.160 26.466 1.00 0.00 C ATOM 204 O LYS A -6 -13.553 -1.094 27.034 1.00 0.00 O ATOM 205 CB LYS A -6 -13.785 -4.495 27.366 1.00 0.00 C ATOM 206 CG LYS A -6 -12.574 -4.275 28.257 1.00 0.00 C ATOM 207 CD LYS A -6 -12.926 -4.439 29.729 1.00 0.00 C ATOM 208 CE LYS A -6 -12.189 -5.614 30.353 1.00 0.00 C ATOM 209 NZ LYS A -6 -10.776 -5.275 30.679 1.00 0.00 N ATOM 0 H LYS A -6 -15.913 -4.526 26.116 1.00 0.00 H new ATOM 0 HA LYS A -6 -14.948 -2.858 28.120 1.00 0.00 H new ATOM 0 HB2 LYS A -6 -14.413 -5.269 27.806 1.00 0.00 H new ATOM 0 HB3 LYS A -6 -13.450 -4.868 26.398 1.00 0.00 H new ATOM 0 HG2 LYS A -6 -11.790 -4.983 27.988 1.00 0.00 H new ATOM 0 HG3 LYS A -6 -12.173 -3.276 28.087 1.00 0.00 H new ATOM 0 HD2 LYS A -6 -12.676 -3.525 30.267 1.00 0.00 H new ATOM 0 HD3 LYS A -6 -14.001 -4.587 29.832 1.00 0.00 H new ATOM 0 HE2 LYS A -6 -12.706 -5.926 31.261 1.00 0.00 H new ATOM 0 HE3 LYS A -6 -12.210 -6.461 29.667 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 -10.309 -6.102 31.102 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 -10.275 -5.002 29.809 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 -10.756 -4.484 31.353 1.00 0.00 H new ATOM 223 N GLN A -5 -13.349 -2.438 25.242 1.00 0.00 N ATOM 224 CA GLN A -5 -12.552 -1.478 24.496 1.00 0.00 C ATOM 225 C GLN A -5 -13.437 -0.484 23.750 1.00 0.00 C ATOM 226 O GLN A -5 -12.978 0.222 22.852 1.00 0.00 O ATOM 227 CB GLN A -5 -11.677 -2.211 23.494 1.00 0.00 C ATOM 228 CG GLN A -5 -10.524 -2.972 24.126 1.00 0.00 C ATOM 229 CD GLN A -5 -10.773 -4.466 24.184 1.00 0.00 C ATOM 230 OE1 GLN A -5 -11.167 -4.955 25.355 1.00 0.00 O flip ATOM 231 NE2 GLN A -5 -10.615 -5.173 23.190 1.00 0.00 N flip ATOM 0 H GLN A -5 -13.531 -3.314 24.752 1.00 0.00 H new ATOM 0 HA GLN A -5 -11.935 -0.928 25.207 1.00 0.00 H new ATOM 0 HB2 GLN A -5 -12.295 -2.909 22.929 1.00 0.00 H new ATOM 0 HB3 GLN A -5 -11.277 -1.491 22.780 1.00 0.00 H new ATOM 0 HG2 GLN A -5 -9.613 -2.781 23.558 1.00 0.00 H new ATOM 0 HG3 GLN A -5 -10.355 -2.596 25.135 1.00 0.00 H new ATOM 0 HE21 GLN A -5 -10.311 -4.756 22.310 1.00 0.00 H new ATOM 0 HE22 GLN A -5 -10.788 -6.177 23.245 1.00 0.00 H new ATOM 240 N LEU A -4 -14.696 -0.417 24.149 1.00 0.00 N ATOM 241 CA LEU A -4 -15.648 0.506 23.550 1.00 0.00 C ATOM 242 C LEU A -4 -15.633 1.826 24.301 1.00 0.00 C ATOM 243 O LEU A -4 -15.115 2.831 23.817 1.00 0.00 O ATOM 244 CB LEU A -4 -17.058 -0.092 23.554 1.00 0.00 C ATOM 245 CG LEU A -4 -18.137 0.790 22.918 1.00 0.00 C ATOM 246 CD1 LEU A -4 -18.471 0.301 21.518 1.00 0.00 C ATOM 247 CD2 LEU A -4 -19.386 0.818 23.787 1.00 0.00 C ATOM 0 H LEU A -4 -15.086 -0.996 24.892 1.00 0.00 H new ATOM 0 HA LEU A -4 -15.356 0.683 22.515 1.00 0.00 H new ATOM 0 HB2 LEU A -4 -17.033 -1.046 23.028 1.00 0.00 H new ATOM 0 HB3 LEU A -4 -17.344 -0.304 24.584 1.00 0.00 H new ATOM 0 HG LEU A -4 -17.749 1.806 22.843 1.00 0.00 H new ATOM 0 HD11 LEU A -4 -19.239 0.940 21.083 1.00 0.00 H new ATOM 0 HD12 LEU A -4 -17.576 0.336 20.897 1.00 0.00 H new ATOM 0 HD13 LEU A -4 -18.838 -0.724 21.569 1.00 0.00 H new ATOM 0 HD21 LEU A -4 -20.141 1.450 23.319 1.00 0.00 H new ATOM 0 HD22 LEU A -4 -19.776 -0.194 23.896 1.00 0.00 H new ATOM 0 HD23 LEU A -4 -19.137 1.218 24.770 1.00 0.00 H new ATOM 706 N GLY A 29 9.108 -0.256 0.701 1.00 0.00 N ATOM 707 CA GLY A 29 9.088 0.033 -0.722 1.00 0.00 C ATOM 708 C GLY A 29 10.316 -0.490 -1.438 1.00 0.00 C ATOM 709 O GLY A 29 10.209 -1.294 -2.365 1.00 0.00 O ATOM 0 HA2 GLY A 29 8.196 -0.409 -1.167 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.017 1.111 -0.870 1.00 0.00 H new ATOM 713 N ILE A 30 11.489 -0.033 -1.010 1.00 0.00 N ATOM 714 CA ILE A 30 12.744 -0.459 -1.616 1.00 0.00 C ATOM 715 C ILE A 30 12.892 -1.979 -1.566 1.00 0.00 C ATOM 716 O ILE A 30 13.566 -2.573 -2.407 1.00 0.00 O ATOM 717 CB ILE A 30 13.955 0.194 -0.919 1.00 0.00 C ATOM 718 CG1 ILE A 30 13.822 1.718 -0.948 1.00 0.00 C ATOM 719 CG2 ILE A 30 15.256 -0.238 -1.582 1.00 0.00 C ATOM 720 CD1 ILE A 30 14.973 2.439 -0.280 1.00 0.00 C ATOM 0 H ILE A 30 11.596 0.633 -0.245 1.00 0.00 H new ATOM 0 HA ILE A 30 12.720 -0.136 -2.657 1.00 0.00 H new ATOM 0 HB ILE A 30 13.975 -0.137 0.119 1.00 0.00 H new ATOM 0 HG12 ILE A 30 13.749 2.048 -1.984 1.00 0.00 H new ATOM 0 HG13 ILE A 30 12.892 2.003 -0.457 1.00 0.00 H new ATOM 0 HG21 ILE A 30 16.097 0.234 -1.075 1.00 0.00 H new ATOM 0 HG22 ILE A 30 15.355 -1.322 -1.517 1.00 0.00 H new ATOM 0 HG23 ILE A 30 15.248 0.064 -2.629 1.00 0.00 H new ATOM 0 HD11 ILE A 30 14.811 3.515 -0.339 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.033 2.138 0.766 1.00 0.00 H new ATOM 0 HD13 ILE A 30 15.904 2.184 -0.785 1.00 0.00 H new ATOM 732 N ASN A 31 12.255 -2.602 -0.577 1.00 0.00 N ATOM 733 CA ASN A 31 12.316 -4.054 -0.420 1.00 0.00 C ATOM 734 C ASN A 31 11.949 -4.758 -1.724 1.00 0.00 C ATOM 735 O ASN A 31 12.789 -5.407 -2.348 1.00 0.00 O ATOM 736 CB ASN A 31 11.378 -4.505 0.703 1.00 0.00 C ATOM 737 CG ASN A 31 12.127 -5.123 1.868 1.00 0.00 C ATOM 738 OD1 ASN A 31 11.879 -6.268 2.243 1.00 0.00 O ATOM 739 ND2 ASN A 31 13.049 -4.363 2.447 1.00 0.00 N ATOM 0 H ASN A 31 11.691 -2.125 0.127 1.00 0.00 H new ATOM 0 HA ASN A 31 13.339 -4.326 -0.159 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.802 -3.650 1.057 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.665 -5.228 0.308 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.585 -4.724 3.236 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.221 -3.419 2.102 1.00 0.00 H new ATOM 746 N SER A 32 10.691 -4.619 -2.133 1.00 0.00 N ATOM 747 CA SER A 32 10.218 -5.238 -3.367 1.00 0.00 C ATOM 748 C SER A 32 11.054 -4.771 -4.554 1.00 0.00 C ATOM 749 O SER A 32 11.279 -5.521 -5.503 1.00 0.00 O ATOM 750 CB SER A 32 8.745 -4.902 -3.601 1.00 0.00 C ATOM 751 OG SER A 32 7.898 -5.822 -2.935 1.00 0.00 O ATOM 0 H SER A 32 9.983 -4.085 -1.630 1.00 0.00 H new ATOM 0 HA SER A 32 10.322 -6.319 -3.269 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.539 -3.892 -3.247 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.532 -4.915 -4.670 1.00 0.00 H new ATOM 0 HG SER A 32 6.962 -5.583 -3.100 1.00 0.00 H new ATOM 757 N PHE A 33 11.514 -3.526 -4.487 1.00 0.00 N ATOM 758 CA PHE A 33 12.329 -2.952 -5.549 1.00 0.00 C ATOM 759 C PHE A 33 13.658 -3.698 -5.668 1.00 0.00 C ATOM 760 O PHE A 33 14.107 -4.016 -6.772 1.00 0.00 O ATOM 761 CB PHE A 33 12.562 -1.457 -5.277 1.00 0.00 C ATOM 762 CG PHE A 33 13.900 -0.940 -5.731 1.00 0.00 C ATOM 763 CD1 PHE A 33 14.086 -0.502 -7.032 1.00 0.00 C ATOM 764 CD2 PHE A 33 14.971 -0.895 -4.853 1.00 0.00 C ATOM 765 CE1 PHE A 33 15.314 -0.026 -7.450 1.00 0.00 C ATOM 766 CE2 PHE A 33 16.202 -0.419 -5.264 1.00 0.00 C ATOM 767 CZ PHE A 33 16.374 0.016 -6.564 1.00 0.00 C ATOM 0 H PHE A 33 11.335 -2.895 -3.706 1.00 0.00 H new ATOM 0 HA PHE A 33 11.801 -3.055 -6.497 1.00 0.00 H new ATOM 0 HB2 PHE A 33 11.778 -0.884 -5.773 1.00 0.00 H new ATOM 0 HB3 PHE A 33 12.461 -1.276 -4.207 1.00 0.00 H new ATOM 0 HD1 PHE A 33 13.261 -0.533 -7.728 1.00 0.00 H new ATOM 0 HD2 PHE A 33 14.843 -1.236 -3.836 1.00 0.00 H new ATOM 0 HE1 PHE A 33 15.445 0.313 -8.467 1.00 0.00 H new ATOM 0 HE2 PHE A 33 17.029 -0.387 -4.570 1.00 0.00 H new ATOM 0 HZ PHE A 33 17.335 0.388 -6.887 1.00 0.00 H new ATOM 777 N VAL A 34 14.282 -3.974 -4.526 1.00 0.00 N ATOM 778 CA VAL A 34 15.558 -4.681 -4.507 1.00 0.00 C ATOM 779 C VAL A 34 15.462 -6.001 -5.261 1.00 0.00 C ATOM 780 O VAL A 34 15.997 -6.131 -6.356 1.00 0.00 O ATOM 781 CB VAL A 34 16.038 -4.947 -3.064 1.00 0.00 C ATOM 782 CG1 VAL A 34 17.403 -5.623 -3.065 1.00 0.00 C ATOM 783 CG2 VAL A 34 16.076 -3.650 -2.266 1.00 0.00 C ATOM 0 H VAL A 34 13.926 -3.720 -3.605 1.00 0.00 H new ATOM 0 HA VAL A 34 16.285 -4.038 -5.002 1.00 0.00 H new ATOM 0 HB VAL A 34 15.328 -5.622 -2.585 1.00 0.00 H new ATOM 0 HG11 VAL A 34 17.722 -5.801 -2.038 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.338 -6.573 -3.595 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.128 -4.979 -3.563 1.00 0.00 H new ATOM 0 HG21 VAL A 34 16.417 -3.857 -1.251 1.00 0.00 H new ATOM 0 HG22 VAL A 34 16.761 -2.949 -2.743 1.00 0.00 H new ATOM 0 HG23 VAL A 34 15.077 -3.214 -2.232 1.00 0.00 H new ATOM 793 N SER A 35 14.792 -6.986 -4.669 1.00 0.00 N ATOM 794 CA SER A 35 14.655 -8.286 -5.280 1.00 0.00 C ATOM 795 C SER A 35 14.212 -8.200 -6.719 1.00 0.00 C ATOM 796 O SER A 35 14.899 -8.710 -7.602 1.00 0.00 O ATOM 797 CB SER A 35 13.672 -9.142 -4.475 1.00 0.00 C ATOM 798 OG SER A 35 13.258 -8.473 -3.295 1.00 0.00 O ATOM 0 H SER A 35 14.336 -6.898 -3.761 1.00 0.00 H new ATOM 0 HA SER A 35 15.640 -8.754 -5.274 1.00 0.00 H new ATOM 0 HB2 SER A 35 12.802 -9.375 -5.088 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.141 -10.090 -4.213 1.00 0.00 H new ATOM 0 HG SER A 35 12.657 -7.736 -3.531 1.00 0.00 H new ATOM 804 N GLY A 36 13.093 -7.546 -6.970 1.00 0.00 N ATOM 805 CA GLY A 36 12.640 -7.412 -8.341 1.00 0.00 C ATOM 806 C GLY A 36 13.836 -7.309 -9.266 1.00 0.00 C ATOM 807 O GLY A 36 13.905 -7.968 -10.303 1.00 0.00 O ATOM 0 H GLY A 36 12.497 -7.111 -6.266 1.00 0.00 H new ATOM 0 HA2 GLY A 36 12.027 -8.270 -8.617 1.00 0.00 H new ATOM 0 HA3 GLY A 36 12.013 -6.526 -8.442 1.00 0.00 H new ATOM 811 N VAL A 37 14.800 -6.499 -8.837 1.00 0.00 N ATOM 812 CA VAL A 37 16.037 -6.309 -9.550 1.00 0.00 C ATOM 813 C VAL A 37 17.120 -7.293 -9.089 1.00 0.00 C ATOM 814 O VAL A 37 17.516 -8.198 -9.823 1.00 0.00 O ATOM 815 CB VAL A 37 16.555 -4.867 -9.382 1.00 0.00 C ATOM 816 CG1 VAL A 37 17.832 -4.653 -10.182 1.00 0.00 C ATOM 817 CG2 VAL A 37 15.485 -3.868 -9.796 1.00 0.00 C ATOM 0 H VAL A 37 14.733 -5.956 -7.976 1.00 0.00 H new ATOM 0 HA VAL A 37 15.824 -6.498 -10.602 1.00 0.00 H new ATOM 0 HB VAL A 37 16.788 -4.707 -8.329 1.00 0.00 H new ATOM 0 HG11 VAL A 37 18.178 -3.628 -10.048 1.00 0.00 H new ATOM 0 HG12 VAL A 37 18.600 -5.344 -9.834 1.00 0.00 H new ATOM 0 HG13 VAL A 37 17.634 -4.833 -11.239 1.00 0.00 H new ATOM 0 HG21 VAL A 37 15.866 -2.854 -9.672 1.00 0.00 H new ATOM 0 HG22 VAL A 37 15.220 -4.031 -10.841 1.00 0.00 H new ATOM 0 HG23 VAL A 37 14.601 -4.002 -9.173 1.00 0.00 H new ATOM 827 N ALA A 38 17.621 -7.060 -7.870 1.00 0.00 N ATOM 828 CA ALA A 38 18.689 -7.857 -7.285 1.00 0.00 C ATOM 829 C ALA A 38 18.227 -9.142 -6.613 1.00 0.00 C ATOM 830 O ALA A 38 18.454 -10.248 -7.102 1.00 0.00 O ATOM 831 CB ALA A 38 19.465 -7.015 -6.278 1.00 0.00 C ATOM 0 H ALA A 38 17.291 -6.308 -7.265 1.00 0.00 H new ATOM 0 HA ALA A 38 19.320 -8.162 -8.120 1.00 0.00 H new ATOM 0 HB1 ALA A 38 20.264 -7.614 -5.842 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.895 -6.149 -6.782 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.792 -6.679 -5.490 1.00 0.00 H new ATOM 837 N SER A 39 17.637 -8.957 -5.439 1.00 0.00 N ATOM 838 CA SER A 39 17.186 -10.045 -4.586 1.00 0.00 C ATOM 839 C SER A 39 16.095 -10.922 -5.212 1.00 0.00 C ATOM 840 O SER A 39 15.591 -11.841 -4.566 1.00 0.00 O ATOM 841 CB SER A 39 16.728 -9.448 -3.260 1.00 0.00 C ATOM 842 OG SER A 39 17.116 -10.264 -2.168 1.00 0.00 O ATOM 0 H SER A 39 17.456 -8.032 -5.048 1.00 0.00 H new ATOM 0 HA SER A 39 18.025 -10.724 -4.436 1.00 0.00 H new ATOM 0 HB2 SER A 39 17.153 -8.451 -3.141 1.00 0.00 H new ATOM 0 HB3 SER A 39 15.644 -9.334 -3.265 1.00 0.00 H new ATOM 0 HG SER A 39 16.811 -9.857 -1.331 1.00 0.00 H new