USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 325 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 Set 1.1: A 10 ASN : amide:sc= 0.236 K(o=0.085,f=-5.7!) USER MOD Set 1.2: A 13 LYS NZ :NH3+ 174:sc= 0.137 (180deg=-0.477) USER MOD Set 1.3: A 14 HIS : no HD1:sc= -0.288 K(o=0.085,f=-1.5) USER MOD Set 2.1: A 6 GLN : amide:sc= -0.0105 X(o=-0.64,f=-0.64) USER MOD Set 2.2: A 9 HIS : no HE2:sc= -0.628 K(o=-0.64,f=-2.3) USER MOD Single : A 1 SER N :NH3+ -146:sc= 0.0252 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0272 USER MOD Single : A 3 SER OG : rot 98:sc= 0.189 USER MOD Single : A 8 MET CE :methyl 169:sc=-0.00986 (180deg=-0.0933) USER MOD Single : A 16 ASN : amide:sc= -0.929 X(o=-0.93,f=-0.48) USER MOD Single : A 17 SER OG : rot 180:sc= 0.157 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -149:sc= 0.226 (180deg=-1.28) USER MOD Single : A 27 LYS NZ :NH3+ -148:sc= 0.0688 (180deg=-0.594) USER MOD Single : A 29 GLN : amide:sc= -0.046 X(o=-0.046,f=-0.047) USER MOD Single : A 32 HIS : no HD1:sc= -1.21 X(o=-1.2,f=-1.3) USER MOD Single : A 33 ASN : amide:sc= -1.19 K(o=-1.2,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 23.028 8.740 -2.887 1.00 0.00 N ATOM 2 CA SER A 1 22.670 7.289 -2.746 1.00 0.00 C ATOM 3 C SER A 1 21.172 7.076 -3.048 1.00 0.00 C ATOM 4 O SER A 1 20.343 7.912 -2.720 1.00 0.00 O ATOM 5 CB SER A 1 22.976 6.803 -1.318 1.00 0.00 C ATOM 6 OG SER A 1 22.344 7.659 -0.368 1.00 0.00 O ATOM 0 H1 SER A 1 23.999 8.824 -3.251 1.00 0.00 H new ATOM 0 H2 SER A 1 22.369 9.197 -3.549 1.00 0.00 H new ATOM 0 H3 SER A 1 22.965 9.205 -1.959 1.00 0.00 H new ATOM 0 HA SER A 1 23.265 6.717 -3.458 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.623 5.780 -1.189 1.00 0.00 H new ATOM 0 HB3 SER A 1 24.053 6.792 -1.151 1.00 0.00 H new ATOM 0 HG SER A 1 22.541 7.343 0.539 1.00 0.00 H new ATOM 14 N VAL A 2 20.829 5.959 -3.669 1.00 0.00 N ATOM 15 CA VAL A 2 19.392 5.664 -4.002 1.00 0.00 C ATOM 16 C VAL A 2 18.982 4.331 -3.346 1.00 0.00 C ATOM 17 O VAL A 2 19.561 3.290 -3.624 1.00 0.00 O ATOM 18 CB VAL A 2 19.208 5.579 -5.536 1.00 0.00 C ATOM 19 CG1 VAL A 2 17.727 5.350 -5.875 1.00 0.00 C ATOM 20 CG2 VAL A 2 19.672 6.888 -6.194 1.00 0.00 C ATOM 0 H VAL A 2 21.490 5.238 -3.959 1.00 0.00 H new ATOM 0 HA VAL A 2 18.760 6.466 -3.620 1.00 0.00 H new ATOM 0 HB VAL A 2 19.804 4.747 -5.912 1.00 0.00 H new ATOM 0 HG11 VAL A 2 17.606 5.291 -6.957 1.00 0.00 H new ATOM 0 HG12 VAL A 2 17.390 4.418 -5.421 1.00 0.00 H new ATOM 0 HG13 VAL A 2 17.133 6.178 -5.488 1.00 0.00 H new ATOM 0 HG21 VAL A 2 19.539 6.820 -7.274 1.00 0.00 H new ATOM 0 HG22 VAL A 2 19.081 7.719 -5.808 1.00 0.00 H new ATOM 0 HG23 VAL A 2 20.725 7.055 -5.968 1.00 0.00 H new ATOM 30 N SER A 3 17.985 4.368 -2.482 1.00 0.00 N ATOM 31 CA SER A 3 17.502 3.123 -1.792 1.00 0.00 C ATOM 32 C SER A 3 16.169 2.662 -2.419 1.00 0.00 C ATOM 33 O SER A 3 15.353 3.480 -2.821 1.00 0.00 O ATOM 34 CB SER A 3 17.309 3.403 -0.291 1.00 0.00 C ATOM 35 OG SER A 3 16.302 4.398 -0.103 1.00 0.00 O ATOM 0 H SER A 3 17.482 5.217 -2.225 1.00 0.00 H new ATOM 0 HA SER A 3 18.243 2.333 -1.914 1.00 0.00 H new ATOM 0 HB2 SER A 3 17.025 2.485 0.225 1.00 0.00 H new ATOM 0 HB3 SER A 3 18.249 3.738 0.148 1.00 0.00 H new ATOM 0 HG SER A 3 15.449 3.964 0.110 1.00 0.00 H new ATOM 41 N GLU A 4 15.957 1.353 -2.498 1.00 0.00 N ATOM 42 CA GLU A 4 14.687 0.774 -3.091 1.00 0.00 C ATOM 43 C GLU A 4 14.506 1.235 -4.564 1.00 0.00 C ATOM 44 O GLU A 4 13.394 1.483 -5.013 1.00 0.00 O ATOM 45 CB GLU A 4 13.465 1.202 -2.239 1.00 0.00 C ATOM 46 CG GLU A 4 13.468 0.463 -0.889 1.00 0.00 C ATOM 47 CD GLU A 4 14.422 1.155 0.099 1.00 0.00 C ATOM 48 OE1 GLU A 4 14.143 2.282 0.486 1.00 0.00 O ATOM 49 OE2 GLU A 4 15.420 0.547 0.449 1.00 0.00 O ATOM 0 H GLU A 4 16.622 0.652 -2.171 1.00 0.00 H new ATOM 0 HA GLU A 4 14.764 -0.313 -3.083 1.00 0.00 H new ATOM 0 HB2 GLU A 4 13.489 2.279 -2.072 1.00 0.00 H new ATOM 0 HB3 GLU A 4 12.543 0.984 -2.778 1.00 0.00 H new ATOM 0 HG2 GLU A 4 12.459 0.442 -0.476 1.00 0.00 H new ATOM 0 HG3 GLU A 4 13.774 -0.573 -1.035 1.00 0.00 H new ATOM 56 N ILE A 5 15.595 1.339 -5.323 1.00 0.00 N ATOM 57 CA ILE A 5 15.504 1.776 -6.765 1.00 0.00 C ATOM 58 C ILE A 5 14.655 0.766 -7.579 1.00 0.00 C ATOM 59 O ILE A 5 13.816 1.168 -8.366 1.00 0.00 O ATOM 60 CB ILE A 5 16.926 1.946 -7.366 1.00 0.00 C ATOM 61 CG1 ILE A 5 16.823 2.568 -8.769 1.00 0.00 C ATOM 62 CG2 ILE A 5 17.669 0.600 -7.458 1.00 0.00 C ATOM 63 CD1 ILE A 5 17.955 3.579 -8.982 1.00 0.00 C ATOM 0 H ILE A 5 16.541 1.138 -4.999 1.00 0.00 H new ATOM 0 HA ILE A 5 15.005 2.744 -6.815 1.00 0.00 H new ATOM 0 HB ILE A 5 17.492 2.601 -6.704 1.00 0.00 H new ATOM 0 HG12 ILE A 5 16.876 1.786 -9.527 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.858 3.061 -8.887 1.00 0.00 H new ATOM 0 HG21 ILE A 5 18.660 0.760 -7.883 1.00 0.00 H new ATOM 0 HG22 ILE A 5 17.767 0.170 -6.461 1.00 0.00 H new ATOM 0 HG23 ILE A 5 17.107 -0.083 -8.095 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.872 4.013 -9.978 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.882 4.369 -8.235 1.00 0.00 H new ATOM 0 HD13 ILE A 5 18.916 3.075 -8.885 1.00 0.00 H new ATOM 75 N GLN A 6 14.841 -0.530 -7.362 1.00 0.00 N ATOM 76 CA GLN A 6 14.025 -1.560 -8.090 1.00 0.00 C ATOM 77 C GLN A 6 12.587 -1.570 -7.535 1.00 0.00 C ATOM 78 O GLN A 6 11.650 -1.766 -8.283 1.00 0.00 O ATOM 79 CB GLN A 6 14.656 -2.950 -7.926 1.00 0.00 C ATOM 80 CG GLN A 6 15.645 -3.206 -9.074 1.00 0.00 C ATOM 81 CD GLN A 6 14.877 -3.465 -10.378 1.00 0.00 C ATOM 82 OE1 GLN A 6 14.692 -2.565 -11.173 1.00 0.00 O ATOM 83 NE2 GLN A 6 14.417 -4.659 -10.633 1.00 0.00 N ATOM 0 H GLN A 6 15.526 -0.911 -6.709 1.00 0.00 H new ATOM 0 HA GLN A 6 14.001 -1.308 -9.150 1.00 0.00 H new ATOM 0 HB2 GLN A 6 15.171 -3.016 -6.968 1.00 0.00 H new ATOM 0 HB3 GLN A 6 13.880 -3.715 -7.924 1.00 0.00 H new ATOM 0 HG2 GLN A 6 16.305 -2.347 -9.195 1.00 0.00 H new ATOM 0 HG3 GLN A 6 16.276 -4.062 -8.837 1.00 0.00 H new ATOM 0 HE21 GLN A 6 14.570 -5.417 -9.968 1.00 0.00 H new ATOM 0 HE22 GLN A 6 13.904 -4.834 -11.497 1.00 0.00 H new ATOM 92 N LEU A 7 12.417 -1.334 -6.234 1.00 0.00 N ATOM 93 CA LEU A 7 11.046 -1.288 -5.603 1.00 0.00 C ATOM 94 C LEU A 7 10.170 -0.272 -6.369 1.00 0.00 C ATOM 95 O LEU A 7 9.068 -0.591 -6.779 1.00 0.00 O ATOM 96 CB LEU A 7 11.194 -0.853 -4.132 1.00 0.00 C ATOM 97 CG LEU A 7 9.926 -1.180 -3.329 1.00 0.00 C ATOM 98 CD1 LEU A 7 10.322 -1.771 -1.974 1.00 0.00 C ATOM 99 CD2 LEU A 7 9.119 0.105 -3.101 1.00 0.00 C ATOM 0 H LEU A 7 13.184 -1.170 -5.582 1.00 0.00 H new ATOM 0 HA LEU A 7 10.574 -2.270 -5.647 1.00 0.00 H new ATOM 0 HB2 LEU A 7 12.051 -1.356 -3.685 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.393 0.218 -4.084 1.00 0.00 H new ATOM 0 HG LEU A 7 9.322 -1.899 -3.882 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.424 -2.004 -1.402 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.900 -2.682 -2.129 1.00 0.00 H new ATOM 0 HD13 LEU A 7 10.925 -1.048 -1.424 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.219 -0.127 -2.531 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.725 0.822 -2.547 1.00 0.00 H new ATOM 0 HD23 LEU A 7 8.839 0.534 -4.063 1.00 0.00 H new ATOM 111 N MET A 8 10.683 0.932 -6.595 1.00 0.00 N ATOM 112 CA MET A 8 9.923 1.977 -7.368 1.00 0.00 C ATOM 113 C MET A 8 9.788 1.535 -8.844 1.00 0.00 C ATOM 114 O MET A 8 8.753 1.741 -9.455 1.00 0.00 O ATOM 115 CB MET A 8 10.665 3.324 -7.295 1.00 0.00 C ATOM 116 CG MET A 8 10.143 4.149 -6.109 1.00 0.00 C ATOM 117 SD MET A 8 10.871 3.543 -4.562 1.00 0.00 S ATOM 118 CE MET A 8 12.452 4.416 -4.682 1.00 0.00 C ATOM 0 H MET A 8 11.603 1.231 -6.272 1.00 0.00 H new ATOM 0 HA MET A 8 8.930 2.093 -6.934 1.00 0.00 H new ATOM 0 HB2 MET A 8 11.736 3.153 -7.186 1.00 0.00 H new ATOM 0 HB3 MET A 8 10.523 3.877 -8.223 1.00 0.00 H new ATOM 0 HG2 MET A 8 10.392 5.201 -6.250 1.00 0.00 H new ATOM 0 HG3 MET A 8 9.056 4.082 -6.060 1.00 0.00 H new ATOM 0 HE1 MET A 8 12.983 4.339 -3.733 1.00 0.00 H new ATOM 0 HE2 MET A 8 13.055 3.970 -5.473 1.00 0.00 H new ATOM 0 HE3 MET A 8 12.271 5.466 -4.912 1.00 0.00 H new ATOM 128 N HIS A 9 10.824 0.911 -9.408 1.00 0.00 N ATOM 129 CA HIS A 9 10.774 0.419 -10.840 1.00 0.00 C ATOM 130 C HIS A 9 9.657 -0.637 -11.021 1.00 0.00 C ATOM 131 O HIS A 9 9.117 -0.778 -12.105 1.00 0.00 O ATOM 132 CB HIS A 9 12.120 -0.226 -11.225 1.00 0.00 C ATOM 133 CG HIS A 9 13.203 0.818 -11.365 1.00 0.00 C ATOM 134 ND1 HIS A 9 14.546 0.479 -11.367 1.00 0.00 N ATOM 135 CD2 HIS A 9 13.165 2.185 -11.514 1.00 0.00 C ATOM 136 CE1 HIS A 9 15.253 1.614 -11.514 1.00 0.00 C ATOM 137 NE2 HIS A 9 14.461 2.684 -11.608 1.00 0.00 N ATOM 0 H HIS A 9 11.705 0.723 -8.929 1.00 0.00 H new ATOM 0 HA HIS A 9 10.570 1.277 -11.480 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.408 -0.954 -10.467 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.011 -0.770 -12.163 1.00 0.00 H new ATOM 0 HD1 HIS A 9 14.930 -0.461 -11.274 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.265 2.781 -11.552 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.332 1.654 -11.551 1.00 0.00 H new ATOM 145 N ASN A 10 9.316 -1.378 -9.973 1.00 0.00 N ATOM 146 CA ASN A 10 8.239 -2.420 -10.074 1.00 0.00 C ATOM 147 C ASN A 10 6.842 -1.757 -10.125 1.00 0.00 C ATOM 148 O ASN A 10 5.975 -2.248 -10.824 1.00 0.00 O ATOM 149 CB ASN A 10 8.312 -3.354 -8.857 1.00 0.00 C ATOM 150 CG ASN A 10 9.417 -4.400 -9.059 1.00 0.00 C ATOM 151 OD1 ASN A 10 9.294 -5.277 -9.889 1.00 0.00 O ATOM 152 ND2 ASN A 10 10.494 -4.350 -8.326 1.00 0.00 N ATOM 0 H ASN A 10 9.745 -1.298 -9.051 1.00 0.00 H new ATOM 0 HA ASN A 10 8.392 -2.990 -10.990 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.510 -2.774 -7.955 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.353 -3.851 -8.712 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.229 -5.046 -8.451 1.00 0.00 H new ATOM 0 HD22 ASN A 10 10.602 -3.615 -7.627 1.00 0.00 H new ATOM 159 N LEU A 11 6.636 -0.660 -9.376 1.00 0.00 N ATOM 160 CA LEU A 11 5.311 0.094 -9.315 1.00 0.00 C ATOM 161 C LEU A 11 4.078 -0.846 -9.457 1.00 0.00 C ATOM 162 O LEU A 11 3.263 -0.705 -10.359 1.00 0.00 O ATOM 163 CB LEU A 11 5.284 1.243 -10.362 1.00 0.00 C ATOM 164 CG LEU A 11 5.478 0.727 -11.804 1.00 0.00 C ATOM 165 CD1 LEU A 11 4.347 1.245 -12.697 1.00 0.00 C ATOM 166 CD2 LEU A 11 6.818 1.228 -12.352 1.00 0.00 C ATOM 0 H LEU A 11 7.361 -0.249 -8.788 1.00 0.00 H new ATOM 0 HA LEU A 11 5.238 0.537 -8.322 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.334 1.772 -10.293 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.068 1.963 -10.128 1.00 0.00 H new ATOM 0 HG LEU A 11 5.467 -0.363 -11.797 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.489 0.878 -13.713 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.390 0.891 -12.314 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.356 2.335 -12.700 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.954 0.863 -13.370 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.826 2.318 -12.353 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.629 0.860 -11.723 1.00 0.00 H new ATOM 178 N GLY A 12 3.956 -1.812 -8.562 1.00 0.00 N ATOM 179 CA GLY A 12 2.812 -2.788 -8.610 1.00 0.00 C ATOM 180 C GLY A 12 3.341 -4.233 -8.520 1.00 0.00 C ATOM 181 O GLY A 12 2.696 -5.087 -7.942 1.00 0.00 O ATOM 0 H GLY A 12 4.609 -1.964 -7.794 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.123 -2.593 -7.788 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.250 -2.656 -9.535 1.00 0.00 H new ATOM 185 N LYS A 13 4.509 -4.507 -9.089 1.00 0.00 N ATOM 186 CA LYS A 13 5.098 -5.897 -9.042 1.00 0.00 C ATOM 187 C LYS A 13 5.740 -6.187 -7.663 1.00 0.00 C ATOM 188 O LYS A 13 5.836 -7.336 -7.265 1.00 0.00 O ATOM 189 CB LYS A 13 6.181 -6.033 -10.127 1.00 0.00 C ATOM 190 CG LYS A 13 5.539 -6.094 -11.518 1.00 0.00 C ATOM 191 CD LYS A 13 6.638 -6.136 -12.591 1.00 0.00 C ATOM 192 CE LYS A 13 7.170 -4.718 -12.859 1.00 0.00 C ATOM 193 NZ LYS A 13 8.662 -4.711 -12.772 1.00 0.00 N ATOM 0 H LYS A 13 5.079 -3.822 -9.585 1.00 0.00 H new ATOM 0 HA LYS A 13 4.292 -6.611 -9.213 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.867 -5.188 -10.073 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.770 -6.933 -9.951 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.904 -6.976 -11.598 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.899 -5.226 -11.673 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.452 -6.782 -12.263 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.242 -6.564 -13.512 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.853 -4.381 -13.846 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.751 -4.020 -12.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.022 -3.777 -13.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.954 -4.915 -11.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.050 -5.437 -13.408 1.00 0.00 H new ATOM 207 N HIS A 14 6.190 -5.165 -6.944 1.00 0.00 N ATOM 208 CA HIS A 14 6.840 -5.381 -5.606 1.00 0.00 C ATOM 209 C HIS A 14 5.807 -5.222 -4.470 1.00 0.00 C ATOM 210 O HIS A 14 5.763 -6.046 -3.573 1.00 0.00 O ATOM 211 CB HIS A 14 7.984 -4.361 -5.434 1.00 0.00 C ATOM 212 CG HIS A 14 9.299 -5.066 -5.240 1.00 0.00 C ATOM 213 ND1 HIS A 14 9.711 -6.117 -6.046 1.00 0.00 N ATOM 214 CD2 HIS A 14 10.315 -4.865 -4.341 1.00 0.00 C ATOM 215 CE1 HIS A 14 10.926 -6.504 -5.618 1.00 0.00 C ATOM 216 NE2 HIS A 14 11.341 -5.774 -4.581 1.00 0.00 N ATOM 0 H HIS A 14 6.131 -4.189 -7.235 1.00 0.00 H new ATOM 0 HA HIS A 14 7.241 -6.393 -5.558 1.00 0.00 H new ATOM 0 HB2 HIS A 14 8.037 -3.715 -6.311 1.00 0.00 H new ATOM 0 HB3 HIS A 14 7.780 -3.719 -4.577 1.00 0.00 H new ATOM 0 HD2 HIS A 14 10.318 -4.115 -3.564 1.00 0.00 H new ATOM 0 HE1 HIS A 14 11.496 -7.308 -6.060 1.00 0.00 H new ATOM 0 HE2 HIS A 14 12.221 -5.863 -4.073 1.00 0.00 H new ATOM 224 N LEU A 15 4.982 -4.177 -4.514 1.00 0.00 N ATOM 225 CA LEU A 15 3.925 -3.924 -3.457 1.00 0.00 C ATOM 226 C LEU A 15 4.559 -3.821 -2.057 1.00 0.00 C ATOM 227 O LEU A 15 4.647 -4.795 -1.326 1.00 0.00 O ATOM 228 CB LEU A 15 2.854 -5.031 -3.492 1.00 0.00 C ATOM 229 CG LEU A 15 2.102 -4.980 -4.828 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.146 -6.166 -4.921 1.00 0.00 C ATOM 231 CD2 LEU A 15 1.300 -3.678 -4.934 1.00 0.00 C ATOM 0 H LEU A 15 5.001 -3.477 -5.256 1.00 0.00 H new ATOM 0 HA LEU A 15 3.443 -2.971 -3.677 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.322 -6.007 -3.364 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.156 -4.901 -2.665 1.00 0.00 H new ATOM 0 HG LEU A 15 2.826 -5.023 -5.642 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.612 -6.129 -5.870 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.712 -7.095 -4.859 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.430 -6.122 -4.100 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.771 -3.653 -5.886 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.580 -3.627 -4.117 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.978 -2.827 -4.874 1.00 0.00 H new ATOM 243 N ASN A 16 4.999 -2.633 -1.690 1.00 0.00 N ATOM 244 CA ASN A 16 5.640 -2.427 -0.342 1.00 0.00 C ATOM 245 C ASN A 16 5.232 -1.065 0.251 1.00 0.00 C ATOM 246 O ASN A 16 4.592 -1.018 1.288 1.00 0.00 O ATOM 247 CB ASN A 16 7.170 -2.488 -0.481 1.00 0.00 C ATOM 248 CG ASN A 16 7.623 -3.927 -0.757 1.00 0.00 C ATOM 249 OD1 ASN A 16 7.664 -4.746 0.137 1.00 0.00 O ATOM 250 ND2 ASN A 16 7.972 -4.269 -1.965 1.00 0.00 N ATOM 0 H ASN A 16 4.941 -1.795 -2.268 1.00 0.00 H new ATOM 0 HA ASN A 16 5.300 -3.217 0.328 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.494 -1.836 -1.292 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.640 -2.120 0.431 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.278 -5.223 -2.157 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.939 -3.583 -2.719 1.00 0.00 H new ATOM 257 N SER A 17 5.604 0.037 -0.392 1.00 0.00 N ATOM 258 CA SER A 17 5.251 1.401 0.139 1.00 0.00 C ATOM 259 C SER A 17 4.158 2.040 -0.749 1.00 0.00 C ATOM 260 O SER A 17 2.983 1.867 -0.473 1.00 0.00 O ATOM 261 CB SER A 17 6.516 2.285 0.203 1.00 0.00 C ATOM 262 OG SER A 17 7.240 2.193 -1.025 1.00 0.00 O ATOM 0 H SER A 17 6.137 0.043 -1.262 1.00 0.00 H new ATOM 0 HA SER A 17 4.855 1.310 1.150 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.236 3.321 0.393 1.00 0.00 H new ATOM 0 HB3 SER A 17 7.149 1.969 1.032 1.00 0.00 H new ATOM 0 HG SER A 17 8.039 2.758 -0.977 1.00 0.00 H new ATOM 268 N MET A 18 4.526 2.750 -1.814 1.00 0.00 N ATOM 269 CA MET A 18 3.500 3.378 -2.727 1.00 0.00 C ATOM 270 C MET A 18 2.793 2.293 -3.570 1.00 0.00 C ATOM 271 O MET A 18 1.652 2.460 -3.958 1.00 0.00 O ATOM 272 CB MET A 18 4.186 4.387 -3.661 1.00 0.00 C ATOM 273 CG MET A 18 3.150 5.374 -4.219 1.00 0.00 C ATOM 274 SD MET A 18 3.619 7.066 -3.772 1.00 0.00 S ATOM 275 CE MET A 18 4.572 7.444 -5.263 1.00 0.00 C ATOM 0 H MET A 18 5.495 2.918 -2.084 1.00 0.00 H new ATOM 0 HA MET A 18 2.757 3.891 -2.117 1.00 0.00 H new ATOM 0 HB2 MET A 18 4.961 4.928 -3.119 1.00 0.00 H new ATOM 0 HB3 MET A 18 4.678 3.861 -4.480 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.088 5.278 -5.303 1.00 0.00 H new ATOM 0 HG3 MET A 18 2.162 5.143 -3.821 1.00 0.00 H new ATOM 0 HE1 MET A 18 4.962 8.460 -5.198 1.00 0.00 H new ATOM 0 HE2 MET A 18 5.401 6.742 -5.353 1.00 0.00 H new ATOM 0 HE3 MET A 18 3.928 7.358 -6.138 1.00 0.00 H new ATOM 285 N GLU A 19 3.457 1.180 -3.837 1.00 0.00 N ATOM 286 CA GLU A 19 2.824 0.076 -4.633 1.00 0.00 C ATOM 287 C GLU A 19 1.751 -0.613 -3.772 1.00 0.00 C ATOM 288 O GLU A 19 0.649 -0.855 -4.235 1.00 0.00 O ATOM 289 CB GLU A 19 3.879 -0.967 -5.031 1.00 0.00 C ATOM 290 CG GLU A 19 5.084 -0.312 -5.715 1.00 0.00 C ATOM 291 CD GLU A 19 6.233 -1.320 -5.759 1.00 0.00 C ATOM 292 OE1 GLU A 19 6.967 -1.393 -4.790 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.339 -2.022 -6.749 1.00 0.00 O ATOM 0 H GLU A 19 4.413 0.994 -3.534 1.00 0.00 H new ATOM 0 HA GLU A 19 2.379 0.500 -5.533 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.211 -1.507 -4.144 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.432 -1.701 -5.702 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.820 0.003 -6.724 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.387 0.582 -5.171 1.00 0.00 H new ATOM 300 N ARG A 20 2.076 -0.929 -2.519 1.00 0.00 N ATOM 301 CA ARG A 20 1.094 -1.612 -1.608 1.00 0.00 C ATOM 302 C ARG A 20 -0.139 -0.738 -1.387 1.00 0.00 C ATOM 303 O ARG A 20 -1.234 -1.161 -1.684 1.00 0.00 O ATOM 304 CB ARG A 20 1.757 -1.943 -0.261 1.00 0.00 C ATOM 305 CG ARG A 20 1.708 -3.454 -0.015 1.00 0.00 C ATOM 306 CD ARG A 20 2.330 -3.768 1.348 1.00 0.00 C ATOM 307 NE ARG A 20 2.895 -5.154 1.340 1.00 0.00 N ATOM 308 CZ ARG A 20 3.983 -5.425 2.014 1.00 0.00 C ATOM 309 NH1 ARG A 20 3.926 -5.553 3.318 1.00 0.00 N ATOM 310 NH2 ARG A 20 5.121 -5.573 1.386 1.00 0.00 N ATOM 0 H ARG A 20 2.985 -0.738 -2.097 1.00 0.00 H new ATOM 0 HA ARG A 20 0.777 -2.540 -2.083 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.791 -1.599 -0.260 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.245 -1.417 0.545 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.677 -3.805 -0.046 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.247 -3.980 -0.803 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.115 -3.047 1.575 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.577 -3.677 2.131 1.00 0.00 H new ATOM 0 HE ARG A 20 2.430 -5.889 0.807 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.036 -5.441 3.803 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.772 -5.764 3.847 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.160 -5.477 0.371 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.970 -5.784 1.911 1.00 0.00 H new ATOM 324 N VAL A 21 0.042 0.471 -0.889 1.00 0.00 N ATOM 325 CA VAL A 21 -1.115 1.420 -0.654 1.00 0.00 C ATOM 326 C VAL A 21 -2.038 1.489 -1.908 1.00 0.00 C ATOM 327 O VAL A 21 -3.245 1.530 -1.770 1.00 0.00 O ATOM 328 CB VAL A 21 -0.551 2.818 -0.313 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.387 3.282 -1.428 1.00 0.00 C ATOM 330 CG2 VAL A 21 -1.689 3.836 -0.145 1.00 0.00 C ATOM 0 H VAL A 21 0.954 0.848 -0.631 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.719 1.057 0.178 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.001 2.749 0.626 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.783 4.268 -1.184 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.211 2.575 -1.528 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.163 3.334 -2.368 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.270 4.813 0.095 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.258 3.902 -1.073 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.348 3.516 0.662 1.00 0.00 H new ATOM 340 N GLU A 22 -1.473 1.468 -3.118 1.00 0.00 N ATOM 341 CA GLU A 22 -2.310 1.493 -4.376 1.00 0.00 C ATOM 342 C GLU A 22 -3.182 0.222 -4.432 1.00 0.00 C ATOM 343 O GLU A 22 -4.366 0.294 -4.728 1.00 0.00 O ATOM 344 CB GLU A 22 -1.394 1.558 -5.613 1.00 0.00 C ATOM 345 CG GLU A 22 -1.481 2.954 -6.251 1.00 0.00 C ATOM 346 CD GLU A 22 -0.632 3.960 -5.457 1.00 0.00 C ATOM 347 OE1 GLU A 22 -1.068 4.374 -4.392 1.00 0.00 O ATOM 348 OE2 GLU A 22 0.434 4.310 -5.933 1.00 0.00 O ATOM 0 H GLU A 22 -0.466 1.435 -3.279 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.953 2.373 -4.369 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.365 1.342 -5.327 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.690 0.798 -6.336 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.134 2.911 -7.284 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.519 3.285 -6.277 1.00 0.00 H new ATOM 355 N TRP A 23 -2.605 -0.930 -4.104 1.00 0.00 N ATOM 356 CA TRP A 23 -3.375 -2.222 -4.073 1.00 0.00 C ATOM 357 C TRP A 23 -4.483 -2.118 -2.991 1.00 0.00 C ATOM 358 O TRP A 23 -5.615 -2.518 -3.225 1.00 0.00 O ATOM 359 CB TRP A 23 -2.391 -3.393 -3.760 1.00 0.00 C ATOM 360 CG TRP A 23 -3.095 -4.560 -3.109 1.00 0.00 C ATOM 361 CD1 TRP A 23 -4.087 -5.271 -3.668 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.900 -5.120 -1.785 1.00 0.00 C ATOM 363 NE1 TRP A 23 -4.497 -6.254 -2.792 1.00 0.00 N ATOM 364 CE2 TRP A 23 -3.799 -6.197 -1.611 1.00 0.00 C ATOM 365 CE3 TRP A 23 -2.038 -4.808 -0.737 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.839 -6.935 -0.429 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -2.077 -5.536 0.454 1.00 0.00 C ATOM 368 CH2 TRP A 23 -2.975 -6.597 0.613 1.00 0.00 C ATOM 0 H TRP A 23 -1.620 -1.022 -3.855 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.846 -2.415 -5.037 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.916 -3.725 -4.683 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.598 -3.035 -3.104 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.500 -5.100 -4.651 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.227 -6.937 -2.996 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.334 -3.997 -0.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.530 -7.758 -0.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.407 -5.277 1.261 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.999 -7.152 1.539 1.00 0.00 H new ATOM 379 N LEU A 24 -4.154 -1.581 -1.821 1.00 0.00 N ATOM 380 CA LEU A 24 -5.168 -1.441 -0.718 1.00 0.00 C ATOM 381 C LEU A 24 -6.274 -0.448 -1.137 1.00 0.00 C ATOM 382 O LEU A 24 -7.437 -0.668 -0.850 1.00 0.00 O ATOM 383 CB LEU A 24 -4.498 -0.935 0.577 1.00 0.00 C ATOM 384 CG LEU A 24 -3.747 -2.070 1.314 1.00 0.00 C ATOM 385 CD1 LEU A 24 -4.480 -3.424 1.176 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.340 -2.196 0.737 1.00 0.00 C ATOM 0 H LEU A 24 -3.223 -1.235 -1.590 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.606 -2.422 -0.533 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.800 -0.133 0.336 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.255 -0.511 1.237 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.705 -1.817 2.373 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.922 -4.196 1.707 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.480 -3.341 1.602 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.556 -3.691 0.122 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.806 -2.994 1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.402 -2.428 -0.326 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.806 -1.256 0.872 1.00 0.00 H new ATOM 398 N ARG A 25 -5.908 0.630 -1.828 1.00 0.00 N ATOM 399 CA ARG A 25 -6.913 1.647 -2.307 1.00 0.00 C ATOM 400 C ARG A 25 -7.948 0.952 -3.214 1.00 0.00 C ATOM 401 O ARG A 25 -9.138 1.165 -3.066 1.00 0.00 O ATOM 402 CB ARG A 25 -6.195 2.753 -3.098 1.00 0.00 C ATOM 403 CG ARG A 25 -5.537 3.750 -2.129 1.00 0.00 C ATOM 404 CD ARG A 25 -4.316 4.404 -2.793 1.00 0.00 C ATOM 405 NE ARG A 25 -4.768 5.326 -3.882 1.00 0.00 N ATOM 406 CZ ARG A 25 -4.256 5.235 -5.083 1.00 0.00 C ATOM 407 NH1 ARG A 25 -4.702 4.326 -5.915 1.00 0.00 N ATOM 408 NH2 ARG A 25 -3.300 6.054 -5.448 1.00 0.00 N ATOM 0 H ARG A 25 -4.943 0.843 -2.079 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.418 2.091 -1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.439 2.314 -3.749 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.906 3.273 -3.740 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.256 4.516 -1.839 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.233 3.236 -1.217 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.739 4.957 -2.051 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.658 3.637 -3.202 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.480 6.030 -3.687 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.447 3.692 -5.626 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.305 4.253 -6.852 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.957 6.760 -4.797 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.899 5.985 -6.383 1.00 0.00 H new ATOM 422 N LYS A 26 -7.493 0.086 -4.114 1.00 0.00 N ATOM 423 CA LYS A 26 -8.434 -0.676 -5.004 1.00 0.00 C ATOM 424 C LYS A 26 -9.262 -1.640 -4.128 1.00 0.00 C ATOM 425 O LYS A 26 -10.455 -1.783 -4.331 1.00 0.00 O ATOM 426 CB LYS A 26 -7.622 -1.460 -6.061 1.00 0.00 C ATOM 427 CG LYS A 26 -8.524 -2.422 -6.864 1.00 0.00 C ATOM 428 CD LYS A 26 -9.227 -1.678 -8.017 1.00 0.00 C ATOM 429 CE LYS A 26 -10.574 -1.084 -7.554 1.00 0.00 C ATOM 430 NZ LYS A 26 -11.496 -2.161 -7.066 1.00 0.00 N ATOM 0 H LYS A 26 -6.505 -0.120 -4.264 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.106 0.006 -5.524 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.137 -0.760 -6.742 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.831 -2.026 -5.568 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.925 -3.240 -7.264 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.269 -2.866 -6.204 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.582 -0.881 -8.386 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.394 -2.363 -8.848 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.402 -0.359 -6.758 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.041 -0.546 -8.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.481 -1.887 -7.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.283 -3.051 -7.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.364 -2.294 -6.043 1.00 0.00 H new ATOM 444 N LYS A 27 -8.628 -2.274 -3.144 1.00 0.00 N ATOM 445 CA LYS A 27 -9.346 -3.215 -2.216 1.00 0.00 C ATOM 446 C LYS A 27 -10.535 -2.507 -1.532 1.00 0.00 C ATOM 447 O LYS A 27 -11.569 -3.117 -1.338 1.00 0.00 O ATOM 448 CB LYS A 27 -8.360 -3.736 -1.155 1.00 0.00 C ATOM 449 CG LYS A 27 -8.872 -5.055 -0.537 1.00 0.00 C ATOM 450 CD LYS A 27 -9.108 -6.135 -1.619 1.00 0.00 C ATOM 451 CE LYS A 27 -7.802 -6.459 -2.367 1.00 0.00 C ATOM 452 NZ LYS A 27 -7.728 -5.697 -3.660 1.00 0.00 N ATOM 0 H LYS A 27 -7.632 -2.171 -2.951 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.736 -4.052 -2.795 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.382 -3.896 -1.608 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.231 -2.988 -0.373 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.149 -5.421 0.192 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.801 -4.869 0.001 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.500 -7.040 -1.155 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.861 -5.788 -2.327 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.946 -6.207 -1.741 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.747 -7.529 -2.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.210 -6.259 -4.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.690 -5.508 -4.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.233 -4.796 -3.504 1.00 0.00 H new ATOM 466 N LEU A 28 -10.404 -1.225 -1.197 1.00 0.00 N ATOM 467 CA LEU A 28 -11.542 -0.461 -0.561 1.00 0.00 C ATOM 468 C LEU A 28 -12.751 -0.449 -1.522 1.00 0.00 C ATOM 469 O LEU A 28 -13.878 -0.628 -1.097 1.00 0.00 O ATOM 470 CB LEU A 28 -11.106 0.983 -0.265 1.00 0.00 C ATOM 471 CG LEU A 28 -10.107 0.997 0.904 1.00 0.00 C ATOM 472 CD1 LEU A 28 -9.061 2.097 0.682 1.00 0.00 C ATOM 473 CD2 LEU A 28 -10.852 1.261 2.217 1.00 0.00 C ATOM 0 H LEU A 28 -9.554 -0.680 -1.340 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.821 -0.946 0.374 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -10.649 1.423 -1.151 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.976 1.592 -0.019 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.608 0.029 0.957 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.356 2.102 1.513 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.524 1.907 -0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.558 3.065 0.622 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -10.141 1.270 3.043 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.356 2.226 2.162 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -11.589 0.475 2.381 1.00 0.00 H new ATOM 485 N GLN A 29 -12.507 -0.277 -2.821 1.00 0.00 N ATOM 486 CA GLN A 29 -13.619 -0.293 -3.839 1.00 0.00 C ATOM 487 C GLN A 29 -14.172 -1.729 -3.968 1.00 0.00 C ATOM 488 O GLN A 29 -15.372 -1.913 -4.099 1.00 0.00 O ATOM 489 CB GLN A 29 -13.092 0.178 -5.207 1.00 0.00 C ATOM 490 CG GLN A 29 -13.053 1.713 -5.256 1.00 0.00 C ATOM 491 CD GLN A 29 -11.741 2.225 -4.644 1.00 0.00 C ATOM 492 OE1 GLN A 29 -10.718 2.236 -5.299 1.00 0.00 O ATOM 493 NE2 GLN A 29 -11.726 2.649 -3.407 1.00 0.00 N ATOM 0 H GLN A 29 -11.577 -0.126 -3.212 1.00 0.00 H new ATOM 0 HA GLN A 29 -14.412 0.381 -3.513 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.094 -0.225 -5.380 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.732 -0.203 -6.003 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.140 2.054 -6.287 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.903 2.124 -4.711 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.583 2.641 -2.855 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.857 2.988 -2.995 1.00 0.00 H new ATOM 502 N ASP A 30 -13.306 -2.742 -3.904 1.00 0.00 N ATOM 503 CA ASP A 30 -13.774 -4.174 -3.985 1.00 0.00 C ATOM 504 C ASP A 30 -14.680 -4.464 -2.771 1.00 0.00 C ATOM 505 O ASP A 30 -15.783 -4.956 -2.928 1.00 0.00 O ATOM 506 CB ASP A 30 -12.568 -5.143 -3.962 1.00 0.00 C ATOM 507 CG ASP A 30 -11.651 -4.919 -5.178 1.00 0.00 C ATOM 508 OD1 ASP A 30 -12.130 -5.016 -6.297 1.00 0.00 O ATOM 509 OD2 ASP A 30 -10.477 -4.666 -4.967 1.00 0.00 O ATOM 0 H ASP A 30 -12.298 -2.629 -3.799 1.00 0.00 H new ATOM 0 HA ASP A 30 -14.321 -4.321 -4.916 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -12.000 -4.999 -3.043 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.925 -6.173 -3.957 1.00 0.00 H new ATOM 514 N VAL A 31 -14.222 -4.116 -1.569 1.00 0.00 N ATOM 515 CA VAL A 31 -15.036 -4.314 -0.310 1.00 0.00 C ATOM 516 C VAL A 31 -16.348 -3.500 -0.422 1.00 0.00 C ATOM 517 O VAL A 31 -17.409 -3.984 -0.055 1.00 0.00 O ATOM 518 CB VAL A 31 -14.215 -3.843 0.917 1.00 0.00 C ATOM 519 CG1 VAL A 31 -15.070 -3.892 2.192 1.00 0.00 C ATOM 520 CG2 VAL A 31 -12.999 -4.760 1.104 1.00 0.00 C ATOM 0 H VAL A 31 -13.305 -3.698 -1.412 1.00 0.00 H new ATOM 0 HA VAL A 31 -15.278 -5.369 -0.186 1.00 0.00 H new ATOM 0 HB VAL A 31 -13.892 -2.817 0.741 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -14.475 -3.558 3.042 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -15.935 -3.239 2.075 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -15.407 -4.914 2.365 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.422 -4.428 1.967 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.337 -5.784 1.265 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -12.373 -4.721 0.212 1.00 0.00 H new ATOM 530 N HIS A 32 -16.268 -2.284 -0.954 1.00 0.00 N ATOM 531 CA HIS A 32 -17.482 -1.411 -1.146 1.00 0.00 C ATOM 532 C HIS A 32 -18.532 -2.171 -1.987 1.00 0.00 C ATOM 533 O HIS A 32 -19.697 -2.204 -1.641 1.00 0.00 O ATOM 534 CB HIS A 32 -17.046 -0.129 -1.888 1.00 0.00 C ATOM 535 CG HIS A 32 -18.118 0.934 -1.838 1.00 0.00 C ATOM 536 ND1 HIS A 32 -18.861 1.200 -0.699 1.00 0.00 N ATOM 537 CD2 HIS A 32 -18.555 1.827 -2.783 1.00 0.00 C ATOM 538 CE1 HIS A 32 -19.695 2.215 -0.985 1.00 0.00 C ATOM 539 NE2 HIS A 32 -19.550 2.635 -2.242 1.00 0.00 N ATOM 0 H HIS A 32 -15.395 -1.859 -1.266 1.00 0.00 H new ATOM 0 HA HIS A 32 -17.920 -1.152 -0.182 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -16.129 0.257 -1.442 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -16.818 -0.369 -2.927 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -18.183 1.893 -3.795 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -20.397 2.639 -0.282 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -20.059 3.387 -2.707 1.00 0.00 H new ATOM 547 N ASN A 33 -18.105 -2.794 -3.074 1.00 0.00 N ATOM 548 CA ASN A 33 -19.041 -3.575 -3.950 1.00 0.00 C ATOM 549 C ASN A 33 -18.852 -5.095 -3.692 1.00 0.00 C ATOM 550 O ASN A 33 -18.798 -5.892 -4.620 1.00 0.00 O ATOM 551 CB ASN A 33 -18.740 -3.232 -5.424 1.00 0.00 C ATOM 552 CG ASN A 33 -19.121 -1.773 -5.717 1.00 0.00 C ATOM 553 OD1 ASN A 33 -20.169 -1.510 -6.269 1.00 0.00 O ATOM 554 ND2 ASN A 33 -18.307 -0.805 -5.378 1.00 0.00 N ATOM 0 H ASN A 33 -17.135 -2.791 -3.390 1.00 0.00 H new ATOM 0 HA ASN A 33 -20.075 -3.315 -3.724 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -17.682 -3.388 -5.633 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -19.296 -3.900 -6.081 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -18.555 0.164 -5.578 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -17.425 -1.020 -4.914 1.00 0.00 H new ATOM 561 N PHE A 34 -18.756 -5.499 -2.429 1.00 0.00 N ATOM 562 CA PHE A 34 -18.570 -6.952 -2.085 1.00 0.00 C ATOM 563 C PHE A 34 -19.850 -7.494 -1.419 1.00 0.00 C ATOM 564 O PHE A 34 -20.455 -8.430 -1.914 1.00 0.00 O ATOM 565 CB PHE A 34 -17.371 -7.107 -1.127 1.00 0.00 C ATOM 566 CG PHE A 34 -16.537 -8.304 -1.531 1.00 0.00 C ATOM 567 CD1 PHE A 34 -16.964 -9.598 -1.205 1.00 0.00 C ATOM 568 CD2 PHE A 34 -15.338 -8.119 -2.232 1.00 0.00 C ATOM 569 CE1 PHE A 34 -16.194 -10.704 -1.580 1.00 0.00 C ATOM 570 CE2 PHE A 34 -14.570 -9.225 -2.608 1.00 0.00 C ATOM 571 CZ PHE A 34 -14.998 -10.517 -2.281 1.00 0.00 C ATOM 0 H PHE A 34 -18.800 -4.875 -1.624 1.00 0.00 H new ATOM 0 HA PHE A 34 -18.375 -7.519 -2.995 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -16.760 -6.204 -1.147 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -17.726 -7.229 -0.104 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -17.888 -9.742 -0.664 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.007 -7.122 -2.482 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -16.523 -11.702 -1.328 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -13.647 -9.083 -3.150 1.00 0.00 H new ATOM 0 HZ PHE A 34 -14.404 -11.371 -2.570 1.00 0.00 H new ATOM 581 N VAL A 35 -20.255 -6.908 -0.305 1.00 0.00 N ATOM 582 CA VAL A 35 -21.500 -7.366 0.420 1.00 0.00 C ATOM 583 C VAL A 35 -22.446 -6.172 0.660 1.00 0.00 C ATOM 584 O VAL A 35 -23.646 -6.289 0.466 1.00 0.00 O ATOM 585 CB VAL A 35 -21.139 -8.046 1.768 1.00 0.00 C ATOM 586 CG1 VAL A 35 -20.451 -9.388 1.500 1.00 0.00 C ATOM 587 CG2 VAL A 35 -20.201 -7.161 2.609 1.00 0.00 C ATOM 0 H VAL A 35 -19.772 -6.125 0.137 1.00 0.00 H new ATOM 0 HA VAL A 35 -22.008 -8.100 -0.205 1.00 0.00 H new ATOM 0 HB VAL A 35 -22.064 -8.199 2.325 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -20.199 -9.863 2.448 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -21.123 -10.036 0.937 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -19.541 -9.222 0.924 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -19.968 -7.666 3.546 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -19.280 -6.979 2.056 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -20.691 -6.211 2.821 1.00 0.00 H new ATOM 597 N ALA A 36 -21.916 -5.031 1.072 1.00 0.00 N ATOM 598 CA ALA A 36 -22.761 -3.824 1.323 1.00 0.00 C ATOM 599 C ALA A 36 -21.992 -2.567 0.878 1.00 0.00 C ATOM 600 O ALA A 36 -20.798 -2.447 1.117 1.00 0.00 O ATOM 601 CB ALA A 36 -23.087 -3.748 2.816 1.00 0.00 C ATOM 0 H ALA A 36 -20.920 -4.893 1.244 1.00 0.00 H new ATOM 0 HA ALA A 36 -23.690 -3.888 0.757 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -23.704 -2.870 3.010 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -23.628 -4.645 3.116 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -22.162 -3.674 3.387 1.00 0.00 H new ATOM 607 N LEU A 37 -22.669 -1.642 0.221 1.00 0.00 N ATOM 608 CA LEU A 37 -21.993 -0.391 -0.269 1.00 0.00 C ATOM 609 C LEU A 37 -21.925 0.658 0.860 1.00 0.00 C ATOM 610 O LEU A 37 -22.724 1.583 0.923 1.00 0.00 O ATOM 611 CB LEU A 37 -22.753 0.164 -1.486 1.00 0.00 C ATOM 612 CG LEU A 37 -22.436 -0.685 -2.727 1.00 0.00 C ATOM 613 CD1 LEU A 37 -23.685 -0.795 -3.604 1.00 0.00 C ATOM 614 CD2 LEU A 37 -21.306 -0.029 -3.530 1.00 0.00 C ATOM 0 H LEU A 37 -23.664 -1.703 0.004 1.00 0.00 H new ATOM 0 HA LEU A 37 -20.973 -0.628 -0.571 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -23.826 0.155 -1.292 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -22.469 1.202 -1.661 1.00 0.00 H new ATOM 0 HG LEU A 37 -22.123 -1.680 -2.410 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -23.460 -1.397 -4.484 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -24.487 -1.267 -3.037 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -23.999 0.201 -3.917 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -21.085 -0.635 -4.409 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -21.615 0.968 -3.845 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -20.414 0.047 -2.908 1.00 0.00 H new ATOM 626 N GLY A 38 -20.951 0.515 1.740 1.00 0.00 N ATOM 627 CA GLY A 38 -20.764 1.482 2.871 1.00 0.00 C ATOM 628 C GLY A 38 -19.528 2.346 2.583 1.00 0.00 C ATOM 629 O GLY A 38 -19.629 3.558 2.477 1.00 0.00 O ATOM 0 H GLY A 38 -20.270 -0.244 1.718 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -21.647 2.111 2.980 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -20.638 0.944 3.811 1.00 0.00 H new ATOM 633 N ALA A 39 -18.369 1.719 2.445 1.00 0.00 N ATOM 634 CA ALA A 39 -17.099 2.467 2.148 1.00 0.00 C ATOM 635 C ALA A 39 -16.246 1.684 1.122 1.00 0.00 C ATOM 636 O ALA A 39 -15.787 2.300 0.175 1.00 0.00 O ATOM 637 CB ALA A 39 -16.308 2.657 3.448 1.00 0.00 C ATOM 638 OXT ALA A 39 -16.071 0.480 1.293 1.00 0.00 O ATOM 0 H ALA A 39 -18.254 0.709 2.528 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.345 3.441 1.725 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -15.386 3.199 3.237 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.908 3.225 4.159 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -16.067 1.683 3.873 1.00 0.00 H new TER 644 ALA A 39