USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 317 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 9 HIS : no HD1:sc= 0 X(o=0.79,f=0.79) USER MOD Set 1.2: A 10 ASN : amide:sc= 0.342 K(o=0.79,f=-0.85) USER MOD Set 1.3: A 13 LYS NZ :NH3+ -178:sc= 0.452 (180deg=0) USER MOD Set 2.1: A 3 SER OG : rot -46:sc= 0.483 USER MOD Set 2.2: A 6 GLN : amide:sc= 0.447 K(o=0.93,f=0.04) USER MOD Single : A 1 SER N :NH3+ -151:sc= 0.0295 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0197 USER MOD Single : A 8 MET CE :methyl 158:sc= -0.0218 (180deg=-0.0762) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0658 X(o=-0.066,f=-0.066) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0792 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -108:sc= 0.221 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -128:sc= 0.0864 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0.45) USER MOD Single : A 32 HIS : no HD1:sc= -0.21 K(o=-0.21,f=-1.3) USER MOD Single : A 33 ASN : amide:sc= -0.201 X(o=-0.2,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 23.255 1.841 8.588 1.00 0.00 N ATOM 2 CA SER A 1 22.194 1.097 7.828 1.00 0.00 C ATOM 3 C SER A 1 20.942 1.980 7.653 1.00 0.00 C ATOM 4 O SER A 1 20.604 2.768 8.523 1.00 0.00 O ATOM 5 CB SER A 1 21.813 -0.193 8.578 1.00 0.00 C ATOM 6 OG SER A 1 21.480 0.113 9.931 1.00 0.00 O ATOM 0 H1 SER A 1 24.194 1.500 8.298 1.00 0.00 H new ATOM 0 H2 SER A 1 23.179 2.858 8.385 1.00 0.00 H new ATOM 0 H3 SER A 1 23.128 1.681 9.608 1.00 0.00 H new ATOM 0 HA SER A 1 22.589 0.840 6.845 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.968 -0.674 8.086 1.00 0.00 H new ATOM 0 HB3 SER A 1 22.643 -0.899 8.549 1.00 0.00 H new ATOM 0 HG SER A 1 21.237 -0.711 10.402 1.00 0.00 H new ATOM 14 N VAL A 2 20.261 1.842 6.529 1.00 0.00 N ATOM 15 CA VAL A 2 19.024 2.654 6.260 1.00 0.00 C ATOM 16 C VAL A 2 17.838 1.713 5.956 1.00 0.00 C ATOM 17 O VAL A 2 18.000 0.672 5.334 1.00 0.00 O ATOM 18 CB VAL A 2 19.293 3.624 5.083 1.00 0.00 C ATOM 19 CG1 VAL A 2 19.500 2.863 3.763 1.00 0.00 C ATOM 20 CG2 VAL A 2 18.123 4.603 4.927 1.00 0.00 C ATOM 0 H VAL A 2 20.514 1.195 5.782 1.00 0.00 H new ATOM 0 HA VAL A 2 18.766 3.245 7.139 1.00 0.00 H new ATOM 0 HB VAL A 2 20.206 4.174 5.311 1.00 0.00 H new ATOM 0 HG11 VAL A 2 19.686 3.574 2.958 1.00 0.00 H new ATOM 0 HG12 VAL A 2 20.354 2.192 3.860 1.00 0.00 H new ATOM 0 HG13 VAL A 2 18.607 2.282 3.534 1.00 0.00 H new ATOM 0 HG21 VAL A 2 18.323 5.280 4.097 1.00 0.00 H new ATOM 0 HG22 VAL A 2 17.207 4.047 4.729 1.00 0.00 H new ATOM 0 HG23 VAL A 2 18.006 5.179 5.845 1.00 0.00 H new ATOM 30 N SER A 3 16.656 2.081 6.405 1.00 0.00 N ATOM 31 CA SER A 3 15.431 1.231 6.170 1.00 0.00 C ATOM 32 C SER A 3 14.151 2.108 6.087 1.00 0.00 C ATOM 33 O SER A 3 13.068 1.676 6.460 1.00 0.00 O ATOM 34 CB SER A 3 15.302 0.233 7.327 1.00 0.00 C ATOM 35 OG SER A 3 14.678 -0.959 6.862 1.00 0.00 O ATOM 0 H SER A 3 16.484 2.939 6.928 1.00 0.00 H new ATOM 0 HA SER A 3 15.538 0.704 5.222 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.287 0.005 7.735 1.00 0.00 H new ATOM 0 HB3 SER A 3 14.716 0.671 8.135 1.00 0.00 H new ATOM 0 HG SER A 3 13.895 -0.728 6.320 1.00 0.00 H new ATOM 41 N GLU A 4 14.270 3.326 5.590 1.00 0.00 N ATOM 42 CA GLU A 4 13.079 4.245 5.467 1.00 0.00 C ATOM 43 C GLU A 4 12.769 4.538 3.976 1.00 0.00 C ATOM 44 O GLU A 4 12.314 5.619 3.625 1.00 0.00 O ATOM 45 CB GLU A 4 13.346 5.559 6.245 1.00 0.00 C ATOM 46 CG GLU A 4 14.717 6.169 5.872 1.00 0.00 C ATOM 47 CD GLU A 4 15.696 6.032 7.050 1.00 0.00 C ATOM 48 OE1 GLU A 4 16.104 4.917 7.342 1.00 0.00 O ATOM 49 OE2 GLU A 4 16.024 7.047 7.639 1.00 0.00 O ATOM 0 H GLU A 4 15.149 3.726 5.262 1.00 0.00 H new ATOM 0 HA GLU A 4 12.207 3.755 5.900 1.00 0.00 H new ATOM 0 HB2 GLU A 4 12.556 6.278 6.029 1.00 0.00 H new ATOM 0 HB3 GLU A 4 13.314 5.362 7.317 1.00 0.00 H new ATOM 0 HG2 GLU A 4 15.121 5.666 4.994 1.00 0.00 H new ATOM 0 HG3 GLU A 4 14.597 7.220 5.610 1.00 0.00 H new ATOM 56 N ILE A 5 12.984 3.564 3.101 1.00 0.00 N ATOM 57 CA ILE A 5 12.687 3.744 1.632 1.00 0.00 C ATOM 58 C ILE A 5 11.876 2.513 1.145 1.00 0.00 C ATOM 59 O ILE A 5 12.041 2.035 0.032 1.00 0.00 O ATOM 60 CB ILE A 5 14.008 3.863 0.829 1.00 0.00 C ATOM 61 CG1 ILE A 5 15.025 4.774 1.551 1.00 0.00 C ATOM 62 CG2 ILE A 5 13.720 4.455 -0.559 1.00 0.00 C ATOM 63 CD1 ILE A 5 16.071 3.918 2.272 1.00 0.00 C ATOM 0 H ILE A 5 13.355 2.647 3.348 1.00 0.00 H new ATOM 0 HA ILE A 5 12.112 4.657 1.477 1.00 0.00 H new ATOM 0 HB ILE A 5 14.432 2.863 0.738 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.513 5.431 0.831 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.509 5.414 2.267 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.651 4.537 -1.120 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.029 3.805 -1.096 1.00 0.00 H new ATOM 0 HG23 ILE A 5 13.275 5.444 -0.448 1.00 0.00 H new ATOM 0 HD11 ILE A 5 16.785 4.567 2.779 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.577 3.280 3.005 1.00 0.00 H new ATOM 0 HD13 ILE A 5 16.596 3.297 1.546 1.00 0.00 H new ATOM 75 N GLN A 6 11.004 2.004 1.993 1.00 0.00 N ATOM 76 CA GLN A 6 10.166 0.810 1.640 1.00 0.00 C ATOM 77 C GLN A 6 8.676 1.201 1.686 1.00 0.00 C ATOM 78 O GLN A 6 7.956 0.972 0.731 1.00 0.00 O ATOM 79 CB GLN A 6 10.484 -0.367 2.595 1.00 0.00 C ATOM 80 CG GLN A 6 10.327 0.030 4.078 1.00 0.00 C ATOM 81 CD GLN A 6 11.058 -0.984 4.964 1.00 0.00 C ATOM 82 OE1 GLN A 6 12.251 -0.882 5.161 1.00 0.00 O ATOM 83 NE2 GLN A 6 10.392 -1.965 5.512 1.00 0.00 N ATOM 0 H GLN A 6 10.837 2.374 2.929 1.00 0.00 H new ATOM 0 HA GLN A 6 10.399 0.478 0.628 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.822 -1.203 2.372 1.00 0.00 H new ATOM 0 HB3 GLN A 6 11.503 -0.712 2.418 1.00 0.00 H new ATOM 0 HG2 GLN A 6 10.731 1.029 4.242 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.271 0.066 4.345 1.00 0.00 H new ATOM 0 HE21 GLN A 6 9.389 -2.054 5.349 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.875 -2.642 6.103 1.00 0.00 H new ATOM 92 N LEU A 7 8.224 1.833 2.761 1.00 0.00 N ATOM 93 CA LEU A 7 6.798 2.295 2.846 1.00 0.00 C ATOM 94 C LEU A 7 6.732 3.715 2.262 1.00 0.00 C ATOM 95 O LEU A 7 5.861 4.015 1.467 1.00 0.00 O ATOM 96 CB LEU A 7 6.318 2.293 4.314 1.00 0.00 C ATOM 97 CG LEU A 7 5.532 1.004 4.645 1.00 0.00 C ATOM 98 CD1 LEU A 7 4.317 0.860 3.716 1.00 0.00 C ATOM 99 CD2 LEU A 7 6.440 -0.226 4.496 1.00 0.00 C ATOM 0 H LEU A 7 8.790 2.046 3.582 1.00 0.00 H new ATOM 0 HA LEU A 7 6.147 1.624 2.285 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.177 2.379 4.980 1.00 0.00 H new ATOM 0 HB3 LEU A 7 5.687 3.163 4.494 1.00 0.00 H new ATOM 0 HG LEU A 7 5.184 1.072 5.676 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.776 -0.053 3.964 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.658 1.719 3.844 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.654 0.812 2.681 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.874 -1.127 4.732 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.806 -0.286 3.471 1.00 0.00 H new ATOM 0 HD23 LEU A 7 7.285 -0.139 5.179 1.00 0.00 H new ATOM 111 N MET A 8 7.693 4.571 2.616 1.00 0.00 N ATOM 112 CA MET A 8 7.754 5.965 2.048 1.00 0.00 C ATOM 113 C MET A 8 7.947 5.869 0.515 1.00 0.00 C ATOM 114 O MET A 8 7.387 6.650 -0.233 1.00 0.00 O ATOM 115 CB MET A 8 8.943 6.723 2.670 1.00 0.00 C ATOM 116 CG MET A 8 8.767 8.235 2.476 1.00 0.00 C ATOM 117 SD MET A 8 9.924 8.820 1.209 1.00 0.00 S ATOM 118 CE MET A 8 8.730 9.738 0.205 1.00 0.00 C ATOM 0 H MET A 8 8.437 4.352 3.279 1.00 0.00 H new ATOM 0 HA MET A 8 6.831 6.499 2.274 1.00 0.00 H new ATOM 0 HB2 MET A 8 9.016 6.491 3.733 1.00 0.00 H new ATOM 0 HB3 MET A 8 9.874 6.396 2.208 1.00 0.00 H new ATOM 0 HG2 MET A 8 7.742 8.457 2.179 1.00 0.00 H new ATOM 0 HG3 MET A 8 8.946 8.756 3.416 1.00 0.00 H new ATOM 0 HE1 MET A 8 9.254 10.486 -0.391 1.00 0.00 H new ATOM 0 HE2 MET A 8 8.205 9.049 -0.457 1.00 0.00 H new ATOM 0 HE3 MET A 8 8.011 10.233 0.857 1.00 0.00 H new ATOM 128 N HIS A 9 8.721 4.891 0.060 1.00 0.00 N ATOM 129 CA HIS A 9 8.949 4.689 -1.407 1.00 0.00 C ATOM 130 C HIS A 9 7.747 3.940 -2.029 1.00 0.00 C ATOM 131 O HIS A 9 7.372 4.217 -3.156 1.00 0.00 O ATOM 132 CB HIS A 9 10.224 3.853 -1.606 1.00 0.00 C ATOM 133 CG HIS A 9 10.707 3.977 -3.026 1.00 0.00 C ATOM 134 ND1 HIS A 9 11.536 5.007 -3.439 1.00 0.00 N ATOM 135 CD2 HIS A 9 10.481 3.208 -4.140 1.00 0.00 C ATOM 136 CE1 HIS A 9 11.776 4.832 -4.752 1.00 0.00 C ATOM 137 NE2 HIS A 9 11.156 3.749 -5.228 1.00 0.00 N ATOM 0 H HIS A 9 9.205 4.222 0.658 1.00 0.00 H new ATOM 0 HA HIS A 9 9.058 5.659 -1.893 1.00 0.00 H new ATOM 0 HB2 HIS A 9 11.000 4.190 -0.919 1.00 0.00 H new ATOM 0 HB3 HIS A 9 10.023 2.808 -1.372 1.00 0.00 H new ATOM 0 HD2 HIS A 9 9.871 2.317 -4.167 1.00 0.00 H new ATOM 0 HE1 HIS A 9 12.394 5.487 -5.348 1.00 0.00 H new ATOM 0 HE2 HIS A 9 11.174 3.395 -6.184 1.00 0.00 H new ATOM 145 N ASN A 10 7.166 2.981 -1.313 1.00 0.00 N ATOM 146 CA ASN A 10 6.012 2.191 -1.863 1.00 0.00 C ATOM 147 C ASN A 10 4.806 2.265 -0.904 1.00 0.00 C ATOM 148 O ASN A 10 4.752 1.569 0.101 1.00 0.00 O ATOM 149 CB ASN A 10 6.435 0.718 -2.049 1.00 0.00 C ATOM 150 CG ASN A 10 7.721 0.628 -2.886 1.00 0.00 C ATOM 151 OD1 ASN A 10 7.667 0.553 -4.096 1.00 0.00 O ATOM 152 ND2 ASN A 10 8.884 0.636 -2.289 1.00 0.00 N ATOM 0 H ASN A 10 7.450 2.718 -0.369 1.00 0.00 H new ATOM 0 HA ASN A 10 5.723 2.613 -2.826 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.594 0.254 -1.076 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.635 0.163 -2.540 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.741 0.579 -2.840 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.935 0.699 -1.272 1.00 0.00 H new ATOM 159 N LEU A 11 3.834 3.099 -1.227 1.00 0.00 N ATOM 160 CA LEU A 11 2.594 3.238 -0.374 1.00 0.00 C ATOM 161 C LEU A 11 1.338 3.319 -1.288 1.00 0.00 C ATOM 162 O LEU A 11 0.408 4.071 -1.027 1.00 0.00 O ATOM 163 CB LEU A 11 2.712 4.498 0.517 1.00 0.00 C ATOM 164 CG LEU A 11 2.919 5.765 -0.339 1.00 0.00 C ATOM 165 CD1 LEU A 11 2.034 6.895 0.193 1.00 0.00 C ATOM 166 CD2 LEU A 11 4.387 6.200 -0.274 1.00 0.00 C ATOM 0 H LEU A 11 3.846 3.696 -2.054 1.00 0.00 H new ATOM 0 HA LEU A 11 2.494 2.367 0.274 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.811 4.606 1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.547 4.382 1.208 1.00 0.00 H new ATOM 0 HG LEU A 11 2.650 5.545 -1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.182 7.789 -0.413 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.988 6.592 0.144 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.301 7.110 1.228 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.528 7.095 -0.880 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.657 6.415 0.760 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.021 5.400 -0.656 1.00 0.00 H new ATOM 178 N GLY A 12 1.321 2.540 -2.361 1.00 0.00 N ATOM 179 CA GLY A 12 0.167 2.546 -3.323 1.00 0.00 C ATOM 180 C GLY A 12 0.601 3.257 -4.613 1.00 0.00 C ATOM 181 O GLY A 12 -0.073 4.157 -5.083 1.00 0.00 O ATOM 0 H GLY A 12 2.071 1.894 -2.608 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.147 1.525 -3.542 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.690 3.055 -2.881 1.00 0.00 H new ATOM 185 N LYS A 13 1.725 2.846 -5.181 1.00 0.00 N ATOM 186 CA LYS A 13 2.239 3.473 -6.450 1.00 0.00 C ATOM 187 C LYS A 13 1.934 2.525 -7.624 1.00 0.00 C ATOM 188 O LYS A 13 2.670 1.587 -7.887 1.00 0.00 O ATOM 189 CB LYS A 13 3.760 3.777 -6.351 1.00 0.00 C ATOM 190 CG LYS A 13 4.539 2.619 -5.693 1.00 0.00 C ATOM 191 CD LYS A 13 6.036 2.948 -5.665 1.00 0.00 C ATOM 192 CE LYS A 13 6.756 2.227 -6.810 1.00 0.00 C ATOM 193 NZ LYS A 13 8.222 2.174 -6.526 1.00 0.00 N ATOM 0 H LYS A 13 2.310 2.096 -4.813 1.00 0.00 H new ATOM 0 HA LYS A 13 1.738 4.427 -6.614 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.159 3.961 -7.349 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.911 4.689 -5.774 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.175 2.454 -4.679 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.371 1.695 -6.246 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.181 4.025 -5.755 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.464 2.647 -4.709 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.361 1.218 -6.923 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.576 2.747 -7.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.713 1.715 -7.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.587 3.140 -6.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.387 1.630 -5.655 1.00 0.00 H new ATOM 207 N HIS A 14 0.817 2.771 -8.301 1.00 0.00 N ATOM 208 CA HIS A 14 0.347 1.925 -9.459 1.00 0.00 C ATOM 209 C HIS A 14 -0.094 0.536 -8.959 1.00 0.00 C ATOM 210 O HIS A 14 0.695 -0.252 -8.461 1.00 0.00 O ATOM 211 CB HIS A 14 1.423 1.805 -10.563 1.00 0.00 C ATOM 212 CG HIS A 14 0.998 0.801 -11.615 1.00 0.00 C ATOM 213 ND1 HIS A 14 -0.200 0.912 -12.309 1.00 0.00 N ATOM 214 CD2 HIS A 14 1.592 -0.346 -12.078 1.00 0.00 C ATOM 215 CE1 HIS A 14 -0.286 -0.142 -13.140 1.00 0.00 C ATOM 216 NE2 HIS A 14 0.780 -0.940 -13.039 1.00 0.00 N ATOM 0 H HIS A 14 0.196 3.551 -8.086 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.512 2.423 -9.909 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.587 2.778 -11.026 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.372 1.498 -10.122 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.546 -0.730 -11.747 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.116 -0.321 -13.808 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.960 -1.801 -13.556 1.00 0.00 H new ATOM 224 N LEU A 15 -1.362 0.252 -9.125 1.00 0.00 N ATOM 225 CA LEU A 15 -1.942 -1.070 -8.704 1.00 0.00 C ATOM 226 C LEU A 15 -3.113 -1.434 -9.641 1.00 0.00 C ATOM 227 O LEU A 15 -3.474 -0.657 -10.516 1.00 0.00 O ATOM 228 CB LEU A 15 -2.428 -0.975 -7.245 1.00 0.00 C ATOM 229 CG LEU A 15 -1.343 -1.521 -6.303 1.00 0.00 C ATOM 230 CD1 LEU A 15 -1.489 -0.888 -4.917 1.00 0.00 C ATOM 231 CD2 LEU A 15 -1.466 -3.043 -6.181 1.00 0.00 C ATOM 0 H LEU A 15 -2.037 0.892 -9.543 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.182 -1.848 -8.770 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.654 0.061 -6.993 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.351 -1.542 -7.121 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.365 -1.272 -6.716 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.717 -1.280 -4.255 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.383 0.194 -4.998 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.471 -1.127 -4.510 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.692 -3.418 -5.511 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.447 -3.298 -5.781 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.346 -3.498 -7.164 1.00 0.00 H new ATOM 243 N ASN A 16 -3.696 -2.611 -9.479 1.00 0.00 N ATOM 244 CA ASN A 16 -4.831 -3.023 -10.383 1.00 0.00 C ATOM 245 C ASN A 16 -6.000 -3.634 -9.574 1.00 0.00 C ATOM 246 O ASN A 16 -6.950 -2.932 -9.269 1.00 0.00 O ATOM 247 CB ASN A 16 -4.318 -4.013 -11.450 1.00 0.00 C ATOM 248 CG ASN A 16 -3.284 -3.324 -12.352 1.00 0.00 C ATOM 249 OD1 ASN A 16 -3.640 -2.688 -13.323 1.00 0.00 O ATOM 250 ND2 ASN A 16 -2.011 -3.417 -12.070 1.00 0.00 N ATOM 0 H ASN A 16 -3.437 -3.295 -8.768 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.214 -2.134 -10.885 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.870 -4.881 -10.967 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.151 -4.377 -12.051 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.322 -2.956 -12.665 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.707 -3.950 -11.255 1.00 0.00 H new ATOM 257 N SER A 17 -5.961 -4.923 -9.240 1.00 0.00 N ATOM 258 CA SER A 17 -7.103 -5.548 -8.474 1.00 0.00 C ATOM 259 C SER A 17 -6.599 -6.652 -7.541 1.00 0.00 C ATOM 260 O SER A 17 -6.640 -6.505 -6.334 1.00 0.00 O ATOM 261 CB SER A 17 -8.154 -6.105 -9.457 1.00 0.00 C ATOM 262 OG SER A 17 -7.517 -6.888 -10.466 1.00 0.00 O ATOM 0 H SER A 17 -5.194 -5.557 -9.465 1.00 0.00 H new ATOM 0 HA SER A 17 -7.568 -4.778 -7.858 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.880 -6.714 -8.918 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.704 -5.284 -9.917 1.00 0.00 H new ATOM 0 HG SER A 17 -8.193 -7.238 -11.084 1.00 0.00 H new ATOM 268 N MET A 18 -6.121 -7.735 -8.101 1.00 0.00 N ATOM 269 CA MET A 18 -5.579 -8.890 -7.281 1.00 0.00 C ATOM 270 C MET A 18 -4.365 -8.445 -6.438 1.00 0.00 C ATOM 271 O MET A 18 -4.102 -8.981 -5.373 1.00 0.00 O ATOM 272 CB MET A 18 -5.172 -10.044 -8.215 1.00 0.00 C ATOM 273 CG MET A 18 -5.312 -11.387 -7.486 1.00 0.00 C ATOM 274 SD MET A 18 -7.021 -11.975 -7.616 1.00 0.00 S ATOM 275 CE MET A 18 -6.817 -12.960 -9.121 1.00 0.00 C ATOM 0 H MET A 18 -6.078 -7.880 -9.110 1.00 0.00 H new ATOM 0 HA MET A 18 -6.362 -9.229 -6.602 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.799 -10.039 -9.107 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.143 -9.907 -8.547 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.631 -12.120 -7.919 1.00 0.00 H new ATOM 0 HG3 MET A 18 -5.035 -11.274 -6.438 1.00 0.00 H new ATOM 0 HE1 MET A 18 -7.769 -13.421 -9.386 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.487 -12.316 -9.936 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.073 -13.737 -8.949 1.00 0.00 H new ATOM 285 N GLU A 19 -3.661 -7.454 -6.912 1.00 0.00 N ATOM 286 CA GLU A 19 -2.473 -6.890 -6.191 1.00 0.00 C ATOM 287 C GLU A 19 -2.923 -5.768 -5.238 1.00 0.00 C ATOM 288 O GLU A 19 -2.379 -5.620 -4.156 1.00 0.00 O ATOM 289 CB GLU A 19 -1.433 -6.345 -7.201 1.00 0.00 C ATOM 290 CG GLU A 19 -2.063 -5.429 -8.279 1.00 0.00 C ATOM 291 CD GLU A 19 -2.306 -6.206 -9.580 1.00 0.00 C ATOM 292 OE1 GLU A 19 -3.372 -6.791 -9.710 1.00 0.00 O ATOM 293 OE2 GLU A 19 -1.434 -6.186 -10.430 1.00 0.00 O ATOM 0 H GLU A 19 -3.864 -6.994 -7.799 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.007 -7.686 -5.611 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.667 -5.789 -6.661 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.934 -7.182 -7.689 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.005 -5.022 -7.912 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.405 -4.582 -8.473 1.00 0.00 H new ATOM 300 N ARG A 20 -3.906 -4.975 -5.639 1.00 0.00 N ATOM 301 CA ARG A 20 -4.394 -3.847 -4.773 1.00 0.00 C ATOM 302 C ARG A 20 -5.275 -4.332 -3.622 1.00 0.00 C ATOM 303 O ARG A 20 -5.339 -3.693 -2.596 1.00 0.00 O ATOM 304 CB ARG A 20 -5.151 -2.811 -5.618 1.00 0.00 C ATOM 305 CG ARG A 20 -5.032 -1.424 -4.965 1.00 0.00 C ATOM 306 CD ARG A 20 -6.369 -0.682 -5.062 1.00 0.00 C ATOM 307 NE ARG A 20 -7.179 -0.940 -3.829 1.00 0.00 N ATOM 308 CZ ARG A 20 -8.269 -1.664 -3.893 1.00 0.00 C ATOM 309 NH1 ARG A 20 -9.330 -1.198 -4.506 1.00 0.00 N ATOM 310 NH2 ARG A 20 -8.297 -2.847 -3.333 1.00 0.00 N ATOM 0 H ARG A 20 -4.389 -5.066 -6.533 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.513 -3.382 -4.332 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.744 -2.784 -6.629 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.200 -3.094 -5.704 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.740 -1.529 -3.920 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.250 -0.847 -5.458 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.195 0.388 -5.177 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.917 -1.013 -5.945 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.881 -0.550 -2.935 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.307 -0.272 -4.933 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.179 -1.761 -4.556 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.472 -3.202 -2.849 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.144 -3.414 -3.381 1.00 0.00 H new ATOM 324 N VAL A 21 -5.923 -5.446 -3.780 1.00 0.00 N ATOM 325 CA VAL A 21 -6.792 -6.019 -2.683 1.00 0.00 C ATOM 326 C VAL A 21 -5.904 -6.479 -1.511 1.00 0.00 C ATOM 327 O VAL A 21 -6.252 -6.288 -0.364 1.00 0.00 O ATOM 328 CB VAL A 21 -7.628 -7.191 -3.247 1.00 0.00 C ATOM 329 CG1 VAL A 21 -6.696 -8.273 -3.810 1.00 0.00 C ATOM 330 CG2 VAL A 21 -8.514 -7.795 -2.147 1.00 0.00 C ATOM 0 H VAL A 21 -5.896 -6.005 -4.633 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.478 -5.257 -2.313 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.266 -6.811 -4.045 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.291 -9.096 -4.206 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.087 -7.849 -4.608 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.047 -8.643 -3.016 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.096 -8.619 -2.560 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.886 -8.165 -1.336 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.189 -7.030 -1.763 1.00 0.00 H new ATOM 340 N GLU A 22 -4.751 -7.027 -1.813 1.00 0.00 N ATOM 341 CA GLU A 22 -3.782 -7.456 -0.746 1.00 0.00 C ATOM 342 C GLU A 22 -3.093 -6.193 -0.200 1.00 0.00 C ATOM 343 O GLU A 22 -2.923 -6.043 1.000 1.00 0.00 O ATOM 344 CB GLU A 22 -2.728 -8.421 -1.322 1.00 0.00 C ATOM 345 CG GLU A 22 -2.638 -9.694 -0.455 1.00 0.00 C ATOM 346 CD GLU A 22 -2.391 -9.335 1.022 1.00 0.00 C ATOM 347 OE1 GLU A 22 -1.277 -8.963 1.351 1.00 0.00 O ATOM 348 OE2 GLU A 22 -3.326 -9.441 1.798 1.00 0.00 O ATOM 0 H GLU A 22 -4.433 -7.199 -2.767 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.314 -7.979 0.049 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.990 -8.688 -2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.756 -7.929 -1.360 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.561 -10.266 -0.545 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.831 -10.331 -0.819 1.00 0.00 H new ATOM 355 N TRP A 23 -2.747 -5.267 -1.090 1.00 0.00 N ATOM 356 CA TRP A 23 -2.125 -3.962 -0.685 1.00 0.00 C ATOM 357 C TRP A 23 -3.111 -3.219 0.234 1.00 0.00 C ATOM 358 O TRP A 23 -2.715 -2.688 1.231 1.00 0.00 O ATOM 359 CB TRP A 23 -1.858 -3.131 -1.968 1.00 0.00 C ATOM 360 CG TRP A 23 -1.592 -1.686 -1.647 1.00 0.00 C ATOM 361 CD1 TRP A 23 -0.377 -1.145 -1.417 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.556 -0.598 -1.517 1.00 0.00 C ATOM 363 NE1 TRP A 23 -0.535 0.203 -1.153 1.00 0.00 N ATOM 364 CE2 TRP A 23 -1.857 0.585 -1.210 1.00 0.00 C ATOM 365 CE3 TRP A 23 -3.955 -0.526 -1.637 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -2.518 1.797 -1.029 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -4.623 0.692 -1.449 1.00 0.00 C ATOM 368 CH2 TRP A 23 -3.906 1.852 -1.146 1.00 0.00 C ATOM 0 H TRP A 23 -2.876 -5.373 -2.096 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.186 -4.120 -0.154 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.004 -3.549 -2.502 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.717 -3.204 -2.635 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.563 -1.677 -1.436 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.235 0.838 -0.942 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.519 -1.416 -1.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.958 2.691 -0.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.698 0.734 -1.539 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.425 2.788 -1.003 1.00 0.00 H new ATOM 379 N LEU A 24 -4.384 -3.196 -0.113 1.00 0.00 N ATOM 380 CA LEU A 24 -5.416 -2.504 0.729 1.00 0.00 C ATOM 381 C LEU A 24 -5.707 -3.371 1.962 1.00 0.00 C ATOM 382 O LEU A 24 -5.875 -2.825 3.034 1.00 0.00 O ATOM 383 CB LEU A 24 -6.674 -2.242 -0.153 1.00 0.00 C ATOM 384 CG LEU A 24 -7.987 -2.262 0.647 1.00 0.00 C ATOM 385 CD1 LEU A 24 -8.110 -0.987 1.491 1.00 0.00 C ATOM 386 CD2 LEU A 24 -9.166 -2.335 -0.325 1.00 0.00 C ATOM 0 H LEU A 24 -4.753 -3.635 -0.957 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.068 -1.538 1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.570 -1.275 -0.645 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.723 -2.996 -0.939 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.990 -3.130 1.307 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.043 -1.012 2.053 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.270 -0.927 2.184 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.104 -0.115 0.837 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -10.100 -2.350 0.237 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -9.151 -1.465 -0.982 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.088 -3.243 -0.924 1.00 0.00 H new ATOM 398 N ARG A 25 -5.680 -4.710 1.838 1.00 0.00 N ATOM 399 CA ARG A 25 -5.855 -5.608 3.048 1.00 0.00 C ATOM 400 C ARG A 25 -4.855 -5.123 4.128 1.00 0.00 C ATOM 401 O ARG A 25 -5.149 -5.128 5.310 1.00 0.00 O ATOM 402 CB ARG A 25 -5.571 -7.073 2.673 1.00 0.00 C ATOM 403 CG ARG A 25 -6.892 -7.778 2.334 1.00 0.00 C ATOM 404 CD ARG A 25 -6.629 -8.978 1.414 1.00 0.00 C ATOM 405 NE ARG A 25 -6.330 -10.196 2.232 1.00 0.00 N ATOM 406 CZ ARG A 25 -6.265 -11.370 1.660 1.00 0.00 C ATOM 407 NH1 ARG A 25 -7.359 -12.071 1.481 1.00 0.00 N ATOM 408 NH2 ARG A 25 -5.106 -11.843 1.273 1.00 0.00 N ATOM 0 H ARG A 25 -5.545 -5.203 0.956 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.878 -5.557 3.421 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.893 -7.117 1.820 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.076 -7.582 3.500 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.380 -8.112 3.250 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.572 -7.079 1.847 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.498 -9.159 0.782 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.792 -8.761 0.750 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.177 -10.110 3.237 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.258 -11.700 1.788 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.310 -12.987 1.035 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.258 -11.296 1.418 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.052 -12.759 0.827 1.00 0.00 H new ATOM 422 N LYS A 26 -3.708 -4.619 3.680 1.00 0.00 N ATOM 423 CA LYS A 26 -2.700 -4.015 4.576 1.00 0.00 C ATOM 424 C LYS A 26 -2.928 -2.485 4.509 1.00 0.00 C ATOM 425 O LYS A 26 -3.694 -1.963 5.303 1.00 0.00 O ATOM 426 CB LYS A 26 -1.289 -4.405 4.071 1.00 0.00 C ATOM 427 CG LYS A 26 -0.755 -5.606 4.864 1.00 0.00 C ATOM 428 CD LYS A 26 -0.877 -6.884 4.020 1.00 0.00 C ATOM 429 CE LYS A 26 -2.267 -7.509 4.207 1.00 0.00 C ATOM 430 NZ LYS A 26 -2.130 -8.968 4.497 1.00 0.00 N ATOM 0 H LYS A 26 -3.443 -4.613 2.695 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.786 -4.361 5.606 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.330 -4.650 3.010 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.610 -3.559 4.177 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.287 -5.438 5.138 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.315 -5.718 5.793 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.713 -6.651 2.968 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.107 -7.597 4.313 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.792 -7.014 5.024 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.866 -7.362 3.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.439 -9.517 3.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.136 -9.188 4.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.720 -9.216 5.317 1.00 0.00 H new ATOM 444 N LYS A 27 -2.277 -1.760 3.571 1.00 0.00 N ATOM 445 CA LYS A 27 -2.434 -0.249 3.452 1.00 0.00 C ATOM 446 C LYS A 27 -2.187 0.411 4.823 1.00 0.00 C ATOM 447 O LYS A 27 -2.649 1.484 5.115 1.00 0.00 O ATOM 448 CB LYS A 27 -3.821 0.057 2.868 1.00 0.00 C ATOM 449 CG LYS A 27 -3.723 1.109 1.767 1.00 0.00 C ATOM 450 CD LYS A 27 -3.285 2.482 2.309 1.00 0.00 C ATOM 451 CE LYS A 27 -1.771 2.671 2.123 1.00 0.00 C ATOM 452 NZ LYS A 27 -1.492 4.022 1.547 1.00 0.00 N ATOM 0 H LYS A 27 -1.642 -2.167 2.884 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.693 0.173 2.772 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.262 -0.856 2.467 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.484 0.411 3.658 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.012 0.776 1.011 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.690 1.207 1.274 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.824 3.274 1.789 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.541 2.562 3.365 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.262 2.563 3.081 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.378 1.897 1.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.887 3.923 0.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.388 4.476 1.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.007 4.608 2.256 1.00 0.00 H new ATOM 466 N LEU A 28 -1.448 -0.281 5.657 1.00 0.00 N ATOM 467 CA LEU A 28 -1.134 0.167 7.045 1.00 0.00 C ATOM 468 C LEU A 28 -2.439 0.323 7.805 1.00 0.00 C ATOM 469 O LEU A 28 -2.818 1.398 8.240 1.00 0.00 O ATOM 470 CB LEU A 28 -0.278 1.454 7.052 1.00 0.00 C ATOM 471 CG LEU A 28 1.205 1.098 7.229 1.00 0.00 C ATOM 472 CD1 LEU A 28 1.773 0.552 5.915 1.00 0.00 C ATOM 473 CD2 LEU A 28 1.984 2.353 7.634 1.00 0.00 C ATOM 0 H LEU A 28 -1.032 -1.181 5.416 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.524 -0.584 7.548 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.420 2.000 6.120 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.601 2.111 7.859 1.00 0.00 H new ATOM 0 HG LEU A 28 1.300 0.338 8.004 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.825 0.302 6.050 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.222 -0.342 5.624 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.676 1.307 5.135 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.037 2.103 7.760 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.882 3.111 6.857 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.588 2.740 8.573 1.00 0.00 H new ATOM 485 N GLN A 29 -3.138 -0.795 7.903 1.00 0.00 N ATOM 486 CA GLN A 29 -4.469 -0.869 8.565 1.00 0.00 C ATOM 487 C GLN A 29 -5.458 0.158 7.947 1.00 0.00 C ATOM 488 O GLN A 29 -6.480 0.481 8.531 1.00 0.00 O ATOM 489 CB GLN A 29 -4.295 -0.771 10.094 1.00 0.00 C ATOM 490 CG GLN A 29 -4.430 0.671 10.633 1.00 0.00 C ATOM 491 CD GLN A 29 -3.250 0.992 11.558 1.00 0.00 C ATOM 492 OE1 GLN A 29 -2.182 1.347 11.100 1.00 0.00 O ATOM 493 NE2 GLN A 29 -3.393 0.883 12.852 1.00 0.00 N ATOM 0 H GLN A 29 -2.815 -1.689 7.532 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.933 -1.838 8.378 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.038 -1.404 10.579 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -3.316 -1.163 10.367 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.457 1.378 9.804 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.369 0.780 11.175 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.287 0.586 13.243 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -2.611 1.095 13.471 1.00 0.00 H new ATOM 502 N ASP A 30 -5.209 0.559 6.696 1.00 0.00 N ATOM 503 CA ASP A 30 -6.168 1.431 5.960 1.00 0.00 C ATOM 504 C ASP A 30 -7.222 0.517 5.305 1.00 0.00 C ATOM 505 O ASP A 30 -8.171 0.993 4.721 1.00 0.00 O ATOM 506 CB ASP A 30 -5.446 2.253 4.879 1.00 0.00 C ATOM 507 CG ASP A 30 -6.171 3.580 4.654 1.00 0.00 C ATOM 508 OD1 ASP A 30 -5.923 4.510 5.401 1.00 0.00 O ATOM 509 OD2 ASP A 30 -6.961 3.642 3.734 1.00 0.00 O ATOM 0 H ASP A 30 -4.373 0.307 6.169 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.635 2.132 6.651 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.416 2.440 5.181 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.408 1.688 3.947 1.00 0.00 H new ATOM 514 N VAL A 31 -7.045 -0.803 5.418 1.00 0.00 N ATOM 515 CA VAL A 31 -8.015 -1.810 4.843 1.00 0.00 C ATOM 516 C VAL A 31 -9.498 -1.436 5.094 1.00 0.00 C ATOM 517 O VAL A 31 -10.347 -1.653 4.245 1.00 0.00 O ATOM 518 CB VAL A 31 -7.678 -3.191 5.448 1.00 0.00 C ATOM 519 CG1 VAL A 31 -8.016 -3.245 6.949 1.00 0.00 C ATOM 520 CG2 VAL A 31 -8.455 -4.290 4.714 1.00 0.00 C ATOM 0 H VAL A 31 -6.249 -1.223 5.897 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.902 -1.826 3.759 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.607 -3.352 5.329 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -7.767 -4.230 7.343 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -7.441 -2.486 7.479 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -9.080 -3.057 7.089 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -8.211 -5.260 5.148 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -9.525 -4.107 4.813 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -8.182 -4.285 3.659 1.00 0.00 H new ATOM 530 N HIS A 32 -9.786 -0.866 6.234 1.00 0.00 N ATOM 531 CA HIS A 32 -11.193 -0.442 6.578 1.00 0.00 C ATOM 532 C HIS A 32 -11.428 1.042 6.190 1.00 0.00 C ATOM 533 O HIS A 32 -12.525 1.407 5.802 1.00 0.00 O ATOM 534 CB HIS A 32 -11.471 -0.660 8.088 1.00 0.00 C ATOM 535 CG HIS A 32 -10.528 0.150 8.954 1.00 0.00 C ATOM 536 ND1 HIS A 32 -10.761 1.483 9.259 1.00 0.00 N ATOM 537 CD2 HIS A 32 -9.354 -0.176 9.584 1.00 0.00 C ATOM 538 CE1 HIS A 32 -9.750 1.904 10.039 1.00 0.00 C ATOM 539 NE2 HIS A 32 -8.864 0.932 10.268 1.00 0.00 N ATOM 0 H HIS A 32 -9.098 -0.669 6.961 1.00 0.00 H new ATOM 0 HA HIS A 32 -11.887 -1.059 6.006 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -12.501 -0.382 8.312 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -11.367 -1.718 8.328 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -8.881 -1.147 9.554 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.665 2.906 10.432 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -8.011 0.989 10.825 1.00 0.00 H new ATOM 547 N ASN A 33 -10.409 1.888 6.297 1.00 0.00 N ATOM 548 CA ASN A 33 -10.552 3.345 5.942 1.00 0.00 C ATOM 549 C ASN A 33 -10.694 3.515 4.410 1.00 0.00 C ATOM 550 O ASN A 33 -11.556 4.245 3.955 1.00 0.00 O ATOM 551 CB ASN A 33 -9.310 4.102 6.449 1.00 0.00 C ATOM 552 CG ASN A 33 -9.511 5.621 6.332 1.00 0.00 C ATOM 553 OD1 ASN A 33 -10.540 6.147 6.709 1.00 0.00 O ATOM 554 ND2 ASN A 33 -8.557 6.356 5.833 1.00 0.00 N ATOM 0 H ASN A 33 -9.478 1.622 6.619 1.00 0.00 H new ATOM 0 HA ASN A 33 -11.448 3.750 6.412 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.115 3.835 7.488 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -8.435 3.801 5.873 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -8.676 7.366 5.761 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -7.691 5.921 5.515 1.00 0.00 H new ATOM 561 N PHE A 34 -9.853 2.837 3.632 1.00 0.00 N ATOM 562 CA PHE A 34 -9.886 2.906 2.125 1.00 0.00 C ATOM 563 C PHE A 34 -9.436 4.299 1.632 1.00 0.00 C ATOM 564 O PHE A 34 -10.188 5.263 1.673 1.00 0.00 O ATOM 565 CB PHE A 34 -11.299 2.573 1.596 1.00 0.00 C ATOM 566 CG PHE A 34 -11.204 1.934 0.224 1.00 0.00 C ATOM 567 CD1 PHE A 34 -10.858 2.710 -0.893 1.00 0.00 C ATOM 568 CD2 PHE A 34 -11.466 0.567 0.069 1.00 0.00 C ATOM 569 CE1 PHE A 34 -10.776 2.118 -2.158 1.00 0.00 C ATOM 570 CE2 PHE A 34 -11.383 -0.022 -1.197 1.00 0.00 C ATOM 571 CZ PHE A 34 -11.038 0.753 -2.310 1.00 0.00 C ATOM 0 H PHE A 34 -9.126 2.222 3.998 1.00 0.00 H new ATOM 0 HA PHE A 34 -9.190 2.164 1.734 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -11.804 1.898 2.286 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -11.899 3.481 1.542 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -10.655 3.764 -0.776 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -11.732 -0.032 0.927 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -10.510 2.716 -3.017 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -11.585 -1.076 -1.316 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.974 0.297 -3.287 1.00 0.00 H new ATOM 581 N VAL A 35 -8.205 4.396 1.160 1.00 0.00 N ATOM 582 CA VAL A 35 -7.661 5.701 0.647 1.00 0.00 C ATOM 583 C VAL A 35 -6.973 5.459 -0.711 1.00 0.00 C ATOM 584 O VAL A 35 -6.109 4.602 -0.835 1.00 0.00 O ATOM 585 CB VAL A 35 -6.653 6.285 1.667 1.00 0.00 C ATOM 586 CG1 VAL A 35 -5.923 7.502 1.074 1.00 0.00 C ATOM 587 CG2 VAL A 35 -7.398 6.734 2.929 1.00 0.00 C ATOM 0 H VAL A 35 -7.550 3.616 1.109 1.00 0.00 H new ATOM 0 HA VAL A 35 -8.473 6.416 0.516 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.926 5.509 1.909 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.220 7.897 1.807 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -5.382 7.200 0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -6.650 8.272 0.817 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -6.686 7.145 3.645 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -8.130 7.498 2.667 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -7.908 5.880 3.374 1.00 0.00 H new ATOM 597 N ALA A 36 -7.355 6.221 -1.720 1.00 0.00 N ATOM 598 CA ALA A 36 -6.751 6.083 -3.081 1.00 0.00 C ATOM 599 C ALA A 36 -6.380 7.497 -3.606 1.00 0.00 C ATOM 600 O ALA A 36 -6.071 8.384 -2.820 1.00 0.00 O ATOM 601 CB ALA A 36 -7.779 5.387 -3.994 1.00 0.00 C ATOM 0 H ALA A 36 -8.072 6.943 -1.649 1.00 0.00 H new ATOM 0 HA ALA A 36 -5.842 5.481 -3.059 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -7.360 5.275 -4.994 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -8.019 4.404 -3.589 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -8.686 5.989 -4.046 1.00 0.00 H new ATOM 607 N LEU A 37 -6.402 7.712 -4.910 1.00 0.00 N ATOM 608 CA LEU A 37 -6.054 9.059 -5.486 1.00 0.00 C ATOM 609 C LEU A 37 -7.030 9.408 -6.629 1.00 0.00 C ATOM 610 O LEU A 37 -7.187 8.599 -7.538 1.00 0.00 O ATOM 611 CB LEU A 37 -4.608 9.040 -6.018 1.00 0.00 C ATOM 612 CG LEU A 37 -3.625 9.373 -4.883 1.00 0.00 C ATOM 613 CD1 LEU A 37 -2.930 8.095 -4.403 1.00 0.00 C ATOM 614 CD2 LEU A 37 -2.571 10.363 -5.390 1.00 0.00 C ATOM 615 OXT LEU A 37 -7.607 10.481 -6.574 1.00 0.00 O ATOM 0 H LEU A 37 -6.648 7.005 -5.603 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.137 9.815 -4.705 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.378 8.059 -6.433 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -4.500 9.762 -6.827 1.00 0.00 H new ATOM 0 HG LEU A 37 -4.176 9.817 -4.054 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.235 8.339 -3.599 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.677 7.391 -4.036 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.383 7.645 -5.232 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.875 10.598 -4.585 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.026 9.919 -6.223 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.061 11.277 -5.724 1.00 0.00 H new TER 627 LEU A 37