USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=5 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= -1.34 F(o=-2.1,f=-1.3) 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 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.398 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A -11 ASN : amide:sc= 0.293 K(o=0.29,f=-0.49) 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 -7.178 -15.822 -11.400 1.00 0.00 N ATOM 35 CA SER A -16 -6.783 -16.444 -10.142 1.00 0.00 C ATOM 36 C SER A -16 -7.659 -15.954 -8.993 1.00 0.00 C ATOM 37 O SER A -16 -8.204 -14.850 -9.040 1.00 0.00 O ATOM 38 CB SER A -16 -5.313 -16.149 -9.841 1.00 0.00 C ATOM 39 OG SER A -16 -4.671 -17.277 -9.272 1.00 0.00 O ATOM 0 H1 SER A -16 -6.568 -16.171 -12.166 1.00 0.00 H new ATOM 0 H2 SER A -16 -8.168 -16.061 -11.610 1.00 0.00 H new ATOM 0 H3 SER A -16 -7.080 -14.790 -11.323 1.00 0.00 H new ATOM 0 HA SER A -16 -6.916 -17.521 -10.242 1.00 0.00 H new ATOM 0 HB2 SER A -16 -4.802 -15.861 -10.759 1.00 0.00 H new ATOM 0 HB3 SER A -16 -5.241 -15.303 -9.157 1.00 0.00 H new ATOM 0 HG SER A -16 -3.732 -17.062 -9.091 1.00 0.00 H new ATOM 45 N VAL A -15 -7.781 -16.775 -7.956 1.00 0.00 N ATOM 46 CA VAL A -15 -8.591 -16.419 -6.799 1.00 0.00 C ATOM 47 C VAL A -15 -7.729 -15.807 -5.708 1.00 0.00 C ATOM 48 O VAL A -15 -8.213 -15.036 -4.881 1.00 0.00 O ATOM 49 CB VAL A -15 -9.334 -17.643 -6.230 1.00 0.00 C ATOM 50 CG1 VAL A -15 -10.287 -17.223 -5.121 1.00 0.00 C ATOM 51 CG2 VAL A -15 -10.080 -18.378 -7.333 1.00 0.00 C ATOM 0 H VAL A -15 -7.331 -17.688 -7.893 1.00 0.00 H new ATOM 0 HA VAL A -15 -9.327 -15.689 -7.135 1.00 0.00 H new ATOM 0 HB VAL A -15 -8.597 -18.325 -5.806 1.00 0.00 H new ATOM 0 HG11 VAL A -15 -10.802 -18.101 -4.732 1.00 0.00 H new ATOM 0 HG12 VAL A -15 -9.724 -16.747 -4.318 1.00 0.00 H new ATOM 0 HG13 VAL A -15 -11.019 -16.519 -5.517 1.00 0.00 H new ATOM 0 HG21 VAL A -15 -10.598 -19.239 -6.911 1.00 0.00 H new ATOM 0 HG22 VAL A -15 -10.806 -17.706 -7.791 1.00 0.00 H new ATOM 0 HG23 VAL A -15 -9.371 -18.716 -8.089 1.00 0.00 H new ATOM 61 N LYS A -14 -6.443 -16.127 -5.731 1.00 0.00 N ATOM 62 CA LYS A -14 -5.509 -15.577 -4.763 1.00 0.00 C ATOM 63 C LYS A -14 -5.067 -14.194 -5.220 1.00 0.00 C ATOM 64 O LYS A -14 -4.809 -13.308 -4.406 1.00 0.00 O ATOM 65 CB LYS A -14 -4.297 -16.496 -4.597 1.00 0.00 C ATOM 66 CG LYS A -14 -3.237 -15.942 -3.658 1.00 0.00 C ATOM 67 CD LYS A -14 -2.681 -17.020 -2.742 1.00 0.00 C ATOM 68 CE LYS A -14 -3.401 -17.040 -1.404 1.00 0.00 C ATOM 69 NZ LYS A -14 -2.482 -17.380 -0.283 1.00 0.00 N ATOM 0 H LYS A -14 -6.024 -16.764 -6.409 1.00 0.00 H new ATOM 0 HA LYS A -14 -6.005 -15.497 -3.796 1.00 0.00 H new ATOM 0 HB2 LYS A -14 -4.633 -17.463 -4.222 1.00 0.00 H new ATOM 0 HB3 LYS A -14 -3.848 -16.672 -5.575 1.00 0.00 H new ATOM 0 HG2 LYS A -14 -2.426 -15.506 -4.241 1.00 0.00 H new ATOM 0 HG3 LYS A -14 -3.666 -15.139 -3.058 1.00 0.00 H new ATOM 0 HD2 LYS A -14 -2.778 -17.993 -3.223 1.00 0.00 H new ATOM 0 HD3 LYS A -14 -1.617 -16.849 -2.581 1.00 0.00 H new ATOM 0 HE2 LYS A -14 -3.852 -16.065 -1.220 1.00 0.00 H new ATOM 0 HE3 LYS A -14 -4.214 -17.766 -1.440 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 -3.012 -17.383 0.612 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 -2.070 -18.321 -0.445 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 -1.721 -16.673 -0.232 1.00 0.00 H new ATOM 83 N GLU A -13 -5.000 -14.017 -6.538 1.00 0.00 N ATOM 84 CA GLU A -13 -4.614 -12.745 -7.119 1.00 0.00 C ATOM 85 C GLU A -13 -5.775 -11.767 -7.050 1.00 0.00 C ATOM 86 O GLU A -13 -5.596 -10.588 -6.747 1.00 0.00 O ATOM 87 CB GLU A -13 -4.164 -12.931 -8.570 1.00 0.00 C ATOM 88 CG GLU A -13 -3.730 -11.639 -9.243 1.00 0.00 C ATOM 89 CD GLU A -13 -2.224 -11.464 -9.252 1.00 0.00 C ATOM 90 OE1 GLU A -13 -1.631 -11.368 -8.157 1.00 0.00 O ATOM 91 OE2 GLU A -13 -1.638 -11.424 -10.354 1.00 0.00 O ATOM 0 H GLU A -13 -5.210 -14.745 -7.221 1.00 0.00 H new ATOM 0 HA GLU A -13 -3.777 -12.342 -6.548 1.00 0.00 H new ATOM 0 HB2 GLU A -13 -3.337 -13.640 -8.597 1.00 0.00 H new ATOM 0 HB3 GLU A -13 -4.981 -13.372 -9.141 1.00 0.00 H new ATOM 0 HG2 GLU A -13 -4.100 -11.626 -10.268 1.00 0.00 H new ATOM 0 HG3 GLU A -13 -4.187 -10.794 -8.728 1.00 0.00 H new ATOM 98 N LEU A -12 -6.968 -12.275 -7.325 1.00 0.00 N ATOM 99 CA LEU A -12 -8.173 -11.455 -7.286 1.00 0.00 C ATOM 100 C LEU A -12 -8.590 -11.165 -5.846 1.00 0.00 C ATOM 101 O LEU A -12 -9.315 -10.206 -5.583 1.00 0.00 O ATOM 102 CB LEU A -12 -9.315 -12.149 -8.032 1.00 0.00 C ATOM 103 CG LEU A -12 -9.422 -11.807 -9.520 1.00 0.00 C ATOM 104 CD1 LEU A -12 -9.880 -10.369 -9.705 1.00 0.00 C ATOM 105 CD2 LEU A -12 -8.090 -12.038 -10.219 1.00 0.00 C ATOM 0 H LEU A -12 -7.129 -13.250 -7.577 1.00 0.00 H new ATOM 0 HA LEU A -12 -7.952 -10.508 -7.778 1.00 0.00 H new ATOM 0 HB2 LEU A -12 -9.192 -13.227 -7.931 1.00 0.00 H new ATOM 0 HB3 LEU A -12 -10.256 -11.889 -7.547 1.00 0.00 H new ATOM 0 HG LEU A -12 -10.165 -12.465 -9.971 1.00 0.00 H new ATOM 0 HD11 LEU A -12 -9.950 -10.144 -10.769 1.00 0.00 H new ATOM 0 HD12 LEU A -12 -10.857 -10.236 -9.240 1.00 0.00 H new ATOM 0 HD13 LEU A -12 -9.161 -9.695 -9.238 1.00 0.00 H new ATOM 0 HD21 LEU A -12 -8.186 -11.789 -11.276 1.00 0.00 H new ATOM 0 HD22 LEU A -12 -7.327 -11.406 -9.765 1.00 0.00 H new ATOM 0 HD23 LEU A -12 -7.802 -13.084 -10.117 1.00 0.00 H new ATOM 117 N ASN A -11 -8.130 -11.999 -4.917 1.00 0.00 N ATOM 118 CA ASN A -11 -8.460 -11.827 -3.507 1.00 0.00 C ATOM 119 C ASN A -11 -7.858 -10.541 -2.959 1.00 0.00 C ATOM 120 O ASN A -11 -8.465 -9.857 -2.135 1.00 0.00 O ATOM 121 CB ASN A -11 -7.966 -13.025 -2.690 1.00 0.00 C ATOM 122 CG ASN A -11 -9.102 -13.789 -2.039 1.00 0.00 C ATOM 123 OD1 ASN A -11 -9.676 -13.344 -1.046 1.00 0.00 O ATOM 124 ND2 ASN A -11 -9.433 -14.948 -2.598 1.00 0.00 N ATOM 0 H ASN A -11 -7.529 -12.799 -5.116 1.00 0.00 H new ATOM 0 HA ASN A -11 -9.545 -11.764 -3.423 1.00 0.00 H new ATOM 0 HB2 ASN A -11 -7.405 -13.697 -3.339 1.00 0.00 H new ATOM 0 HB3 ASN A -11 -7.278 -12.677 -1.920 1.00 0.00 H new ATOM 0 HD21 ASN A -11 -10.190 -15.506 -2.204 1.00 0.00 H new ATOM 0 HD22 ASN A -11 -8.930 -15.279 -3.421 1.00 0.00 H new ATOM 131 N VAL A -10 -6.663 -10.222 -3.426 1.00 0.00 N ATOM 132 CA VAL A -10 -5.965 -9.019 -2.992 1.00 0.00 C ATOM 133 C VAL A -10 -6.610 -7.770 -3.582 1.00 0.00 C ATOM 134 O VAL A -10 -6.888 -6.807 -2.868 1.00 0.00 O ATOM 135 CB VAL A -10 -4.477 -9.055 -3.390 1.00 0.00 C ATOM 136 CG1 VAL A -10 -3.734 -7.867 -2.798 1.00 0.00 C ATOM 137 CG2 VAL A -10 -3.837 -10.365 -2.952 1.00 0.00 C ATOM 0 H VAL A -10 -6.152 -10.781 -4.109 1.00 0.00 H new ATOM 0 HA VAL A -10 -6.038 -8.985 -1.905 1.00 0.00 H new ATOM 0 HB VAL A -10 -4.411 -8.990 -4.476 1.00 0.00 H new ATOM 0 HG11 VAL A -10 -2.685 -7.911 -3.091 1.00 0.00 H new ATOM 0 HG12 VAL A -10 -4.175 -6.941 -3.167 1.00 0.00 H new ATOM 0 HG13 VAL A -10 -3.809 -7.896 -1.711 1.00 0.00 H new ATOM 0 HG21 VAL A -10 -2.786 -10.371 -3.242 1.00 0.00 H new ATOM 0 HG22 VAL A -10 -3.915 -10.464 -1.869 1.00 0.00 H new ATOM 0 HG23 VAL A -10 -4.351 -11.199 -3.431 1.00 0.00 H new ATOM 147 N LYS A -9 -6.850 -7.797 -4.889 1.00 0.00 N ATOM 148 CA LYS A -9 -7.467 -6.668 -5.575 1.00 0.00 C ATOM 149 C LYS A -9 -8.851 -6.380 -5.002 1.00 0.00 C ATOM 150 O LYS A -9 -9.242 -5.223 -4.846 1.00 0.00 O ATOM 151 CB LYS A -9 -7.570 -6.951 -7.074 1.00 0.00 C ATOM 152 CG LYS A -9 -6.269 -6.724 -7.827 1.00 0.00 C ATOM 153 CD LYS A -9 -6.060 -7.772 -8.909 1.00 0.00 C ATOM 154 CE LYS A -9 -4.764 -7.539 -9.669 1.00 0.00 C ATOM 155 NZ LYS A -9 -4.941 -7.711 -11.137 1.00 0.00 N ATOM 0 H LYS A -9 -6.627 -8.588 -5.494 1.00 0.00 H new ATOM 0 HA LYS A -9 -6.839 -5.790 -5.422 1.00 0.00 H new ATOM 0 HB2 LYS A -9 -7.889 -7.983 -7.219 1.00 0.00 H new ATOM 0 HB3 LYS A -9 -8.344 -6.315 -7.503 1.00 0.00 H new ATOM 0 HG2 LYS A -9 -6.277 -5.731 -8.277 1.00 0.00 H new ATOM 0 HG3 LYS A -9 -5.433 -6.750 -7.128 1.00 0.00 H new ATOM 0 HD2 LYS A -9 -6.045 -8.764 -8.458 1.00 0.00 H new ATOM 0 HD3 LYS A -9 -6.899 -7.751 -9.604 1.00 0.00 H new ATOM 0 HE2 LYS A -9 -4.399 -6.533 -9.463 1.00 0.00 H new ATOM 0 HE3 LYS A -9 -4.004 -8.234 -9.311 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 -4.034 -7.543 -11.618 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 -5.265 -8.679 -11.337 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 -5.647 -7.031 -11.484 1.00 0.00 H new ATOM 169 N GLU A -8 -9.586 -7.442 -4.688 1.00 0.00 N ATOM 170 CA GLU A -8 -10.926 -7.308 -4.130 1.00 0.00 C ATOM 171 C GLU A -8 -10.895 -6.524 -2.827 1.00 0.00 C ATOM 172 O GLU A -8 -11.429 -5.419 -2.737 1.00 0.00 O ATOM 173 CB GLU A -8 -11.548 -8.688 -3.901 1.00 0.00 C ATOM 174 CG GLU A -8 -12.751 -8.967 -4.788 1.00 0.00 C ATOM 175 CD GLU A -8 -14.035 -9.129 -3.998 1.00 0.00 C ATOM 176 OE1 GLU A -8 -14.183 -10.161 -3.309 1.00 0.00 O ATOM 177 OE2 GLU A -8 -14.894 -8.225 -4.069 1.00 0.00 O ATOM 0 H GLU A -8 -9.275 -8.406 -4.811 1.00 0.00 H new ATOM 0 HA GLU A -8 -11.538 -6.759 -4.846 1.00 0.00 H new ATOM 0 HB2 GLU A -8 -10.791 -9.452 -4.078 1.00 0.00 H new ATOM 0 HB3 GLU A -8 -11.849 -8.773 -2.857 1.00 0.00 H new ATOM 0 HG2 GLU A -8 -12.868 -8.151 -5.501 1.00 0.00 H new ATOM 0 HG3 GLU A -8 -12.568 -9.872 -5.367 1.00 0.00 H new ATOM 184 N MET A -7 -10.263 -7.111 -1.825 1.00 0.00 N ATOM 185 CA MET A -7 -10.146 -6.485 -0.511 1.00 0.00 C ATOM 186 C MET A -7 -9.616 -5.059 -0.629 1.00 0.00 C ATOM 187 O MET A -7 -9.961 -4.187 0.172 1.00 0.00 O ATOM 188 CB MET A -7 -9.228 -7.313 0.393 1.00 0.00 C ATOM 189 CG MET A -7 -7.798 -7.414 -0.113 1.00 0.00 C ATOM 190 SD MET A -7 -6.601 -7.586 1.224 1.00 0.00 S ATOM 191 CE MET A -7 -6.372 -5.873 1.695 1.00 0.00 C ATOM 0 H MET A -7 -9.819 -8.027 -1.894 1.00 0.00 H new ATOM 0 HA MET A -7 -11.141 -6.445 -0.067 1.00 0.00 H new ATOM 0 HB2 MET A -7 -9.221 -6.872 1.390 1.00 0.00 H new ATOM 0 HB3 MET A -7 -9.640 -8.317 0.492 1.00 0.00 H new ATOM 0 HG2 MET A -7 -7.713 -8.269 -0.784 1.00 0.00 H new ATOM 0 HG3 MET A -7 -7.559 -6.525 -0.697 1.00 0.00 H new ATOM 0 HE1 MET A -7 -5.656 -5.814 2.515 1.00 0.00 H new ATOM 0 HE2 MET A -7 -5.995 -5.308 0.842 1.00 0.00 H new ATOM 0 HE3 MET A -7 -7.326 -5.453 2.015 1.00 0.00 H new ATOM 201 N LYS A -6 -8.777 -4.828 -1.636 1.00 0.00 N ATOM 202 CA LYS A -6 -8.196 -3.510 -1.866 1.00 0.00 C ATOM 203 C LYS A -6 -9.284 -2.446 -1.970 1.00 0.00 C ATOM 204 O LYS A -6 -9.374 -1.554 -1.127 1.00 0.00 O ATOM 205 CB LYS A -6 -7.345 -3.518 -3.139 1.00 0.00 C ATOM 206 CG LYS A -6 -5.915 -3.052 -2.915 1.00 0.00 C ATOM 207 CD LYS A -6 -5.064 -3.247 -4.160 1.00 0.00 C ATOM 208 CE LYS A -6 -3.633 -3.619 -3.804 1.00 0.00 C ATOM 209 NZ LYS A -6 -2.921 -4.247 -4.951 1.00 0.00 N ATOM 0 H LYS A -6 -8.485 -5.539 -2.306 1.00 0.00 H new ATOM 0 HA LYS A -6 -7.559 -3.268 -1.016 1.00 0.00 H new ATOM 0 HB2 LYS A -6 -7.330 -4.527 -3.550 1.00 0.00 H new ATOM 0 HB3 LYS A -6 -7.815 -2.877 -3.885 1.00 0.00 H new ATOM 0 HG2 LYS A -6 -5.914 -1.999 -2.634 1.00 0.00 H new ATOM 0 HG3 LYS A -6 -5.477 -3.604 -2.084 1.00 0.00 H new ATOM 0 HD2 LYS A -6 -5.500 -4.029 -4.782 1.00 0.00 H new ATOM 0 HD3 LYS A -6 -5.067 -2.331 -4.751 1.00 0.00 H new ATOM 0 HE2 LYS A -6 -3.094 -2.726 -3.487 1.00 0.00 H new ATOM 0 HE3 LYS A -6 -3.636 -4.307 -2.958 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 -1.949 -4.486 -4.668 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 -3.421 -5.113 -5.238 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 -2.895 -3.582 -5.750 1.00 0.00 H new ATOM 223 N GLN A -5 -10.112 -2.547 -3.008 1.00 0.00 N ATOM 224 CA GLN A -5 -11.191 -1.592 -3.213 1.00 0.00 C ATOM 225 C GLN A -5 -12.443 -1.978 -2.430 1.00 0.00 C ATOM 226 O GLN A -5 -13.537 -1.489 -2.711 1.00 0.00 O ATOM 227 CB GLN A -5 -11.536 -1.529 -4.690 1.00 0.00 C ATOM 228 CG GLN A -5 -10.581 -0.678 -5.510 1.00 0.00 C ATOM 229 CD GLN A -5 -9.159 -1.201 -5.476 1.00 0.00 C ATOM 230 OE1 GLN A -5 -8.980 -2.455 -5.873 1.00 0.00 O flip ATOM 231 NE2 GLN A -5 -8.231 -0.486 -5.097 1.00 0.00 N flip ATOM 0 H GLN A -5 -10.054 -3.279 -3.716 1.00 0.00 H new ATOM 0 HA GLN A -5 -10.848 -0.621 -2.856 1.00 0.00 H new ATOM 0 HB2 GLN A -5 -11.544 -2.541 -5.095 1.00 0.00 H new ATOM 0 HB3 GLN A -5 -12.546 -1.134 -4.801 1.00 0.00 H new ATOM 0 HG2 GLN A -5 -10.927 -0.643 -6.543 1.00 0.00 H new ATOM 0 HG3 GLN A -5 -10.597 0.345 -5.134 1.00 0.00 H new ATOM 0 HE21 GLN A -5 -8.414 0.473 -4.800 1.00 0.00 H new ATOM 0 HE22 GLN A -5 -7.279 -0.852 -5.080 1.00 0.00 H new ATOM 240 N LEU A -4 -12.272 -2.844 -1.447 1.00 0.00 N ATOM 241 CA LEU A -4 -13.381 -3.290 -0.613 1.00 0.00 C ATOM 242 C LEU A -4 -13.548 -2.374 0.588 1.00 0.00 C ATOM 243 O LEU A -4 -14.625 -1.832 0.834 1.00 0.00 O ATOM 244 CB LEU A -4 -13.157 -4.731 -0.149 1.00 0.00 C ATOM 245 CG LEU A -4 -14.390 -5.634 -0.222 1.00 0.00 C ATOM 246 CD1 LEU A -4 -13.976 -7.085 -0.410 1.00 0.00 C ATOM 247 CD2 LEU A -4 -15.240 -5.478 1.030 1.00 0.00 C ATOM 0 H LEU A -4 -11.371 -3.256 -1.203 1.00 0.00 H new ATOM 0 HA LEU A -4 -14.293 -3.252 -1.209 1.00 0.00 H new ATOM 0 HB2 LEU A -4 -12.366 -5.173 -0.755 1.00 0.00 H new ATOM 0 HB3 LEU A -4 -12.799 -4.714 0.880 1.00 0.00 H new ATOM 0 HG LEU A -4 -14.988 -5.333 -1.082 1.00 0.00 H new ATOM 0 HD11 LEU A -4 -14.865 -7.714 -0.460 1.00 0.00 H new ATOM 0 HD12 LEU A -4 -13.409 -7.185 -1.335 1.00 0.00 H new ATOM 0 HD13 LEU A -4 -13.357 -7.399 0.430 1.00 0.00 H new ATOM 0 HD21 LEU A -4 -16.113 -6.128 0.961 1.00 0.00 H new ATOM 0 HD22 LEU A -4 -14.652 -5.753 1.906 1.00 0.00 H new ATOM 0 HD23 LEU A -4 -15.565 -4.442 1.122 1.00 0.00 H new ATOM 706 N GLY A 29 9.996 -0.450 1.095 1.00 0.00 N ATOM 707 CA GLY A 29 10.000 -0.035 -0.295 1.00 0.00 C ATOM 708 C GLY A 29 11.202 -0.563 -1.054 1.00 0.00 C ATOM 709 O GLY A 29 11.054 -1.232 -2.076 1.00 0.00 O ATOM 0 HA2 GLY A 29 9.087 -0.384 -0.778 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.991 1.054 -0.346 1.00 0.00 H new ATOM 713 N ILE A 30 12.396 -0.262 -0.552 1.00 0.00 N ATOM 714 CA ILE A 30 13.628 -0.711 -1.189 1.00 0.00 C ATOM 715 C ILE A 30 13.676 -2.234 -1.275 1.00 0.00 C ATOM 716 O ILE A 30 14.215 -2.793 -2.230 1.00 0.00 O ATOM 717 CB ILE A 30 14.870 -0.203 -0.429 1.00 0.00 C ATOM 718 CG1 ILE A 30 14.849 1.323 -0.341 1.00 0.00 C ATOM 719 CG2 ILE A 30 16.147 -0.679 -1.108 1.00 0.00 C ATOM 720 CD1 ILE A 30 16.006 1.898 0.446 1.00 0.00 C ATOM 0 H ILE A 30 12.536 0.291 0.294 1.00 0.00 H new ATOM 0 HA ILE A 30 13.638 -0.295 -2.197 1.00 0.00 H new ATOM 0 HB ILE A 30 14.848 -0.611 0.581 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.864 1.737 -1.349 1.00 0.00 H new ATOM 0 HG13 ILE A 30 13.913 1.640 0.120 1.00 0.00 H new ATOM 0 HG21 ILE A 30 17.012 -0.310 -0.556 1.00 0.00 H new ATOM 0 HG22 ILE A 30 16.166 -1.769 -1.125 1.00 0.00 H new ATOM 0 HG23 ILE A 30 16.179 -0.300 -2.129 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.927 2.985 0.467 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.980 1.512 1.465 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.946 1.612 -0.027 1.00 0.00 H new ATOM 732 N ASN A 31 13.107 -2.899 -0.274 1.00 0.00 N ATOM 733 CA ASN A 31 13.084 -4.358 -0.242 1.00 0.00 C ATOM 734 C ASN A 31 12.448 -4.914 -1.512 1.00 0.00 C ATOM 735 O ASN A 31 13.059 -5.709 -2.227 1.00 0.00 O ATOM 736 CB ASN A 31 12.318 -4.852 0.986 1.00 0.00 C ATOM 737 CG ASN A 31 12.479 -6.343 1.208 1.00 0.00 C ATOM 738 OD1 ASN A 31 11.554 -7.121 0.973 1.00 0.00 O ATOM 739 ND2 ASN A 31 13.658 -6.750 1.664 1.00 0.00 N ATOM 0 H ASN A 31 12.656 -2.452 0.524 1.00 0.00 H new ATOM 0 HA ASN A 31 14.113 -4.714 -0.183 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.668 -4.316 1.868 1.00 0.00 H new ATOM 0 HB3 ASN A 31 11.260 -4.617 0.869 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.825 -7.742 1.833 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.397 -6.071 1.845 1.00 0.00 H new ATOM 746 N SER A 32 11.222 -4.485 -1.790 1.00 0.00 N ATOM 747 CA SER A 32 10.509 -4.934 -2.978 1.00 0.00 C ATOM 748 C SER A 32 11.256 -4.513 -4.239 1.00 0.00 C ATOM 749 O SER A 32 11.236 -5.215 -5.250 1.00 0.00 O ATOM 750 CB SER A 32 9.090 -4.364 -2.995 1.00 0.00 C ATOM 751 OG SER A 32 8.269 -5.065 -3.915 1.00 0.00 O ATOM 0 H SER A 32 10.702 -3.827 -1.209 1.00 0.00 H new ATOM 0 HA SER A 32 10.450 -6.022 -2.953 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.658 -4.426 -1.996 1.00 0.00 H new ATOM 0 HB3 SER A 32 9.122 -3.308 -3.263 1.00 0.00 H new ATOM 0 HG SER A 32 7.367 -4.682 -3.906 1.00 0.00 H new ATOM 757 N PHE A 33 11.917 -3.362 -4.168 1.00 0.00 N ATOM 758 CA PHE A 33 12.675 -2.843 -5.298 1.00 0.00 C ATOM 759 C PHE A 33 13.846 -3.762 -5.631 1.00 0.00 C ATOM 760 O PHE A 33 14.133 -4.022 -6.801 1.00 0.00 O ATOM 761 CB PHE A 33 13.187 -1.434 -4.990 1.00 0.00 C ATOM 762 CG PHE A 33 12.292 -0.344 -5.507 1.00 0.00 C ATOM 763 CD1 PHE A 33 11.996 -0.255 -6.858 1.00 0.00 C ATOM 764 CD2 PHE A 33 11.748 0.592 -4.642 1.00 0.00 C ATOM 765 CE1 PHE A 33 11.173 0.748 -7.336 1.00 0.00 C ATOM 766 CE2 PHE A 33 10.924 1.596 -5.115 1.00 0.00 C ATOM 767 CZ PHE A 33 10.637 1.674 -6.464 1.00 0.00 C ATOM 0 H PHE A 33 11.942 -2.771 -3.337 1.00 0.00 H new ATOM 0 HA PHE A 33 12.012 -2.799 -6.162 1.00 0.00 H new ATOM 0 HB2 PHE A 33 13.295 -1.323 -3.911 1.00 0.00 H new ATOM 0 HB3 PHE A 33 14.180 -1.314 -5.424 1.00 0.00 H new ATOM 0 HD1 PHE A 33 12.413 -0.977 -7.545 1.00 0.00 H new ATOM 0 HD2 PHE A 33 11.970 0.536 -3.587 1.00 0.00 H new ATOM 0 HE1 PHE A 33 10.950 0.807 -8.391 1.00 0.00 H new ATOM 0 HE2 PHE A 33 10.505 2.319 -4.431 1.00 0.00 H new ATOM 0 HZ PHE A 33 9.994 2.458 -6.836 1.00 0.00 H new ATOM 777 N VAL A 34 14.517 -4.255 -4.594 1.00 0.00 N ATOM 778 CA VAL A 34 15.656 -5.147 -4.775 1.00 0.00 C ATOM 779 C VAL A 34 15.276 -6.349 -5.633 1.00 0.00 C ATOM 780 O VAL A 34 15.660 -6.428 -6.795 1.00 0.00 O ATOM 781 CB VAL A 34 16.213 -5.634 -3.421 1.00 0.00 C ATOM 782 CG1 VAL A 34 17.436 -6.518 -3.625 1.00 0.00 C ATOM 783 CG2 VAL A 34 16.545 -4.448 -2.526 1.00 0.00 C ATOM 0 H VAL A 34 14.291 -4.052 -3.620 1.00 0.00 H new ATOM 0 HA VAL A 34 16.433 -4.576 -5.284 1.00 0.00 H new ATOM 0 HB VAL A 34 15.446 -6.231 -2.929 1.00 0.00 H new ATOM 0 HG11 VAL A 34 17.811 -6.849 -2.657 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.162 -7.386 -4.224 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.212 -5.952 -4.140 1.00 0.00 H new ATOM 0 HG21 VAL A 34 16.937 -4.808 -1.575 1.00 0.00 H new ATOM 0 HG22 VAL A 34 17.293 -3.823 -3.013 1.00 0.00 H new ATOM 0 HG23 VAL A 34 15.643 -3.862 -2.348 1.00 0.00 H new ATOM 793 N SER A 35 14.536 -7.292 -5.055 1.00 0.00 N ATOM 794 CA SER A 35 14.138 -8.487 -5.769 1.00 0.00 C ATOM 795 C SER A 35 13.559 -8.176 -7.126 1.00 0.00 C ATOM 796 O SER A 35 14.047 -8.689 -8.133 1.00 0.00 O ATOM 797 CB SER A 35 13.131 -9.295 -4.945 1.00 0.00 C ATOM 798 OG SER A 35 11.817 -8.787 -5.108 1.00 0.00 O ATOM 0 H SER A 35 14.203 -7.245 -4.092 1.00 0.00 H new ATOM 0 HA SER A 35 15.040 -9.080 -5.923 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.161 -10.341 -5.251 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.409 -9.263 -3.892 1.00 0.00 H new ATOM 0 HG SER A 35 11.192 -9.320 -4.574 1.00 0.00 H new ATOM 804 N GLY A 36 12.547 -7.330 -7.174 1.00 0.00 N ATOM 805 CA GLY A 36 11.976 -6.978 -8.461 1.00 0.00 C ATOM 806 C GLY A 36 13.066 -6.950 -9.510 1.00 0.00 C ATOM 807 O GLY A 36 12.918 -7.490 -10.606 1.00 0.00 O ATOM 0 H GLY A 36 12.114 -6.885 -6.364 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.208 -7.700 -8.739 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.491 -6.004 -8.401 1.00 0.00 H new ATOM 811 N VAL A 37 14.189 -6.346 -9.126 1.00 0.00 N ATOM 812 CA VAL A 37 15.357 -6.262 -9.966 1.00 0.00 C ATOM 813 C VAL A 37 16.311 -7.441 -9.736 1.00 0.00 C ATOM 814 O VAL A 37 16.475 -8.307 -10.595 1.00 0.00 O ATOM 815 CB VAL A 37 16.118 -4.942 -9.726 1.00 0.00 C ATOM 816 CG1 VAL A 37 17.324 -4.836 -10.649 1.00 0.00 C ATOM 817 CG2 VAL A 37 15.190 -3.751 -9.914 1.00 0.00 C ATOM 0 H VAL A 37 14.303 -5.902 -8.215 1.00 0.00 H new ATOM 0 HA VAL A 37 15.003 -6.296 -10.997 1.00 0.00 H new ATOM 0 HB VAL A 37 16.479 -4.938 -8.698 1.00 0.00 H new ATOM 0 HG11 VAL A 37 17.845 -3.897 -10.461 1.00 0.00 H new ATOM 0 HG12 VAL A 37 18.000 -5.670 -10.461 1.00 0.00 H new ATOM 0 HG13 VAL A 37 16.992 -4.865 -11.687 1.00 0.00 H new ATOM 0 HG21 VAL A 37 15.743 -2.828 -9.741 1.00 0.00 H new ATOM 0 HG22 VAL A 37 14.797 -3.753 -10.931 1.00 0.00 H new ATOM 0 HG23 VAL A 37 14.364 -3.818 -9.205 1.00 0.00 H new ATOM 827 N ALA A 38 16.971 -7.423 -8.572 1.00 0.00 N ATOM 828 CA ALA A 38 17.954 -8.429 -8.200 1.00 0.00 C ATOM 829 C ALA A 38 17.365 -9.698 -7.602 1.00 0.00 C ATOM 830 O ALA A 38 17.353 -10.762 -8.222 1.00 0.00 O ATOM 831 CB ALA A 38 18.955 -7.829 -7.219 1.00 0.00 C ATOM 0 H ALA A 38 16.832 -6.703 -7.863 1.00 0.00 H new ATOM 0 HA ALA A 38 18.438 -8.728 -9.130 1.00 0.00 H new ATOM 0 HB1 ALA A 38 19.690 -8.584 -6.942 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.461 -6.984 -7.687 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.430 -7.489 -6.326 1.00 0.00 H new ATOM 837 N SER A 39 16.945 -9.565 -6.352 1.00 0.00 N ATOM 838 CA SER A 39 16.416 -10.663 -5.558 1.00 0.00 C ATOM 839 C SER A 39 15.132 -11.282 -6.120 1.00 0.00 C ATOM 840 O SER A 39 14.536 -12.153 -5.486 1.00 0.00 O ATOM 841 CB SER A 39 16.210 -10.161 -4.134 1.00 0.00 C ATOM 842 OG SER A 39 16.635 -11.124 -3.184 1.00 0.00 O ATOM 0 H SER A 39 16.963 -8.675 -5.853 1.00 0.00 H new ATOM 0 HA SER A 39 17.143 -11.475 -5.584 1.00 0.00 H new ATOM 0 HB2 SER A 39 16.764 -9.234 -3.989 1.00 0.00 H new ATOM 0 HB3 SER A 39 15.156 -9.931 -3.976 1.00 0.00 H new ATOM 0 HG SER A 39 16.493 -10.776 -2.279 1.00 0.00 H new