USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 293 hydrogens (31 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 NoAdj-H: A 8 NLE HN2 : A 8 NLE N : A 7 LEU C :(H bumps) USER MOD NoAdj-H: A 8 NLE H : A 8 NLE N : A 7 LEU C :(H bumps) USER MOD NoAdj-H: A 13 ORN HE2 : A 13 ORN NE : A 17 GLU CD :(H bumps) USER MOD NoAdj-H: A 13 ORN H2 : A 13 ORN N : A 12 GLY C :(H bumps) USER MOD NoAdj-H: A 13 ORN H : A 13 ORN N : A 12 GLY C :(H bumps) USER MOD NoAdj-H: A 18 NLE HN2 : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD Set 1.1: A 9 HIS : no HD1:sc= -2.65 K(o=-5.2,f=-0.48) USER MOD Set 1.2: A 10 ASN : amide:sc= -2.54 K(o=-5.2,f=-0.48) USER MOD Single : A 1 SER N :NH3+ 134:sc= 0.0951 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.163 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.626 K(o=-0.63,f=-3.9!) USER MOD Single : A 14 HIS : no HD1:sc= -0.154 X(o=-0.15,f=-0.39) USER MOD Single : A 16 ASN : amide:sc= -0.287 K(o=-0.29,f=-2.7!) USER MOD Single : A 26 LYS NZ :NH3+ -153:sc= -0.0369 (180deg=-0.351) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.089 X(o=-0.089,f=-0.39) USER MOD Single : A 32 HIS : no HD1:sc= -0.713 X(o=-0.71,f=-0.37) USER MOD Single : A 33 ASN : amide:sc= 0.0199 X(o=0.02,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 18.191 14.785 9.452 1.00 0.00 N ATOM 2 CA SER A 1 17.152 15.150 8.448 1.00 0.00 C ATOM 3 C SER A 1 17.257 14.214 7.242 1.00 0.00 C ATOM 4 O SER A 1 18.257 13.553 7.042 1.00 0.00 O ATOM 5 CB SER A 1 17.366 16.594 7.994 1.00 0.00 C ATOM 6 OG SER A 1 17.120 16.692 6.597 1.00 0.00 O ATOM 0 H1 SER A 1 18.668 15.646 9.787 1.00 0.00 H new ATOM 0 H2 SER A 1 17.742 14.303 10.257 1.00 0.00 H new ATOM 0 H3 SER A 1 18.889 14.150 9.014 1.00 0.00 H new ATOM 0 HA SER A 1 16.163 15.054 8.897 1.00 0.00 H new ATOM 0 HB2 SER A 1 16.698 17.261 8.540 1.00 0.00 H new ATOM 0 HB3 SER A 1 18.385 16.910 8.218 1.00 0.00 H new ATOM 0 HG SER A 1 17.255 17.618 6.305 1.00 0.00 H new ATOM 14 N VAL A 2 16.234 14.156 6.434 1.00 0.00 N ATOM 15 CA VAL A 2 16.276 13.267 5.239 1.00 0.00 C ATOM 16 C VAL A 2 16.398 14.125 3.976 1.00 0.00 C ATOM 17 O VAL A 2 15.827 15.193 3.883 1.00 0.00 O ATOM 18 CB VAL A 2 14.994 12.434 5.178 1.00 0.00 C ATOM 19 CG1 VAL A 2 14.763 11.755 6.529 1.00 0.00 C ATOM 20 CG2 VAL A 2 13.808 13.348 4.860 1.00 0.00 C ATOM 0 H VAL A 2 15.370 14.686 6.550 1.00 0.00 H new ATOM 0 HA VAL A 2 17.134 12.599 5.307 1.00 0.00 H new ATOM 0 HB VAL A 2 15.090 11.676 4.401 1.00 0.00 H new ATOM 0 HG11 VAL A 2 13.850 11.161 6.486 1.00 0.00 H new ATOM 0 HG12 VAL A 2 15.608 11.106 6.759 1.00 0.00 H new ATOM 0 HG13 VAL A 2 14.667 12.514 7.306 1.00 0.00 H new ATOM 0 HG21 VAL A 2 12.894 12.756 4.816 1.00 0.00 H new ATOM 0 HG22 VAL A 2 13.713 14.105 5.638 1.00 0.00 H new ATOM 0 HG23 VAL A 2 13.971 13.835 3.899 1.00 0.00 H new ATOM 30 N SER A 3 17.147 13.671 3.007 1.00 0.00 N ATOM 31 CA SER A 3 17.313 14.469 1.759 1.00 0.00 C ATOM 32 C SER A 3 16.246 14.073 0.734 1.00 0.00 C ATOM 33 O SER A 3 15.630 13.030 0.833 1.00 0.00 O ATOM 34 CB SER A 3 18.702 14.210 1.173 1.00 0.00 C ATOM 35 OG SER A 3 19.276 15.445 0.766 1.00 0.00 O ATOM 0 H SER A 3 17.650 12.784 3.026 1.00 0.00 H new ATOM 0 HA SER A 3 17.203 15.527 1.995 1.00 0.00 H new ATOM 0 HB2 SER A 3 19.338 13.727 1.914 1.00 0.00 H new ATOM 0 HB3 SER A 3 18.630 13.531 0.323 1.00 0.00 H new ATOM 0 HG SER A 3 20.167 15.284 0.391 1.00 0.00 H new ATOM 41 N GLU A 4 16.027 14.903 -0.250 1.00 0.00 N ATOM 42 CA GLU A 4 15.005 14.588 -1.289 1.00 0.00 C ATOM 43 C GLU A 4 15.442 13.350 -2.075 1.00 0.00 C ATOM 44 O GLU A 4 14.718 12.380 -2.180 1.00 0.00 O ATOM 45 CB GLU A 4 14.872 15.774 -2.246 1.00 0.00 C ATOM 46 CG GLU A 4 13.910 16.806 -1.656 1.00 0.00 C ATOM 47 CD GLU A 4 14.570 17.495 -0.461 1.00 0.00 C ATOM 48 OE1 GLU A 4 15.250 18.485 -0.675 1.00 0.00 O ATOM 49 OE2 GLU A 4 14.386 17.021 0.648 1.00 0.00 O ATOM 0 H GLU A 4 16.514 15.790 -0.379 1.00 0.00 H new ATOM 0 HA GLU A 4 14.046 14.395 -0.809 1.00 0.00 H new ATOM 0 HB2 GLU A 4 15.848 16.228 -2.416 1.00 0.00 H new ATOM 0 HB3 GLU A 4 14.506 15.433 -3.214 1.00 0.00 H new ATOM 0 HG2 GLU A 4 13.643 17.544 -2.413 1.00 0.00 H new ATOM 0 HG3 GLU A 4 12.985 16.320 -1.344 1.00 0.00 H new ATOM 56 N ILE A 5 16.625 13.377 -2.627 1.00 0.00 N ATOM 57 CA ILE A 5 17.117 12.203 -3.404 1.00 0.00 C ATOM 58 C ILE A 5 17.839 11.240 -2.461 1.00 0.00 C ATOM 59 O ILE A 5 18.784 10.576 -2.841 1.00 0.00 O ATOM 60 CB ILE A 5 18.092 12.682 -4.482 1.00 0.00 C ATOM 61 CG1 ILE A 5 19.226 13.473 -3.825 1.00 0.00 C ATOM 62 CG2 ILE A 5 17.355 13.581 -5.477 1.00 0.00 C ATOM 63 CD1 ILE A 5 20.514 12.648 -3.861 1.00 0.00 C ATOM 0 H ILE A 5 17.273 14.163 -2.573 1.00 0.00 H new ATOM 0 HA ILE A 5 16.274 11.694 -3.873 1.00 0.00 H new ATOM 0 HB ILE A 5 18.503 11.821 -5.008 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.373 14.419 -4.347 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.965 13.714 -2.795 1.00 0.00 H new ATOM 0 HG21 ILE A 5 18.051 13.921 -6.244 1.00 0.00 H new ATOM 0 HG22 ILE A 5 16.546 13.020 -5.944 1.00 0.00 H new ATOM 0 HG23 ILE A 5 16.943 14.443 -4.952 1.00 0.00 H new ATOM 0 HD11 ILE A 5 21.321 13.212 -3.393 1.00 0.00 H new ATOM 0 HD12 ILE A 5 20.363 11.714 -3.320 1.00 0.00 H new ATOM 0 HD13 ILE A 5 20.777 12.429 -4.896 1.00 0.00 H new ATOM 75 N GLN A 6 17.408 11.163 -1.233 1.00 0.00 N ATOM 76 CA GLN A 6 18.074 10.250 -0.264 1.00 0.00 C ATOM 77 C GLN A 6 17.584 8.817 -0.485 1.00 0.00 C ATOM 78 O GLN A 6 18.359 7.881 -0.464 1.00 0.00 O ATOM 79 CB GLN A 6 17.742 10.695 1.162 1.00 0.00 C ATOM 80 CG GLN A 6 18.799 10.155 2.127 1.00 0.00 C ATOM 81 CD GLN A 6 18.192 9.042 2.981 1.00 0.00 C ATOM 82 OE1 GLN A 6 16.988 8.952 3.119 1.00 0.00 O ATOM 83 NE2 GLN A 6 18.980 8.182 3.566 1.00 0.00 N ATOM 0 H GLN A 6 16.622 11.694 -0.858 1.00 0.00 H new ATOM 0 HA GLN A 6 19.153 10.285 -0.414 1.00 0.00 H new ATOM 0 HB2 GLN A 6 17.708 11.783 1.216 1.00 0.00 H new ATOM 0 HB3 GLN A 6 16.755 10.331 1.447 1.00 0.00 H new ATOM 0 HG2 GLN A 6 19.654 9.774 1.569 1.00 0.00 H new ATOM 0 HG3 GLN A 6 19.167 10.958 2.766 1.00 0.00 H new ATOM 0 HE21 GLN A 6 19.991 8.256 3.451 1.00 0.00 H new ATOM 0 HE22 GLN A 6 18.585 7.436 4.138 1.00 0.00 H new ATOM 92 N LEU A 7 16.309 8.630 -0.699 1.00 0.00 N ATOM 93 CA LEU A 7 15.800 7.247 -0.922 1.00 0.00 C ATOM 94 C LEU A 7 16.237 6.761 -2.296 1.00 0.00 C ATOM 95 O LEU A 7 16.169 5.590 -2.613 1.00 0.00 O ATOM 96 CB LEU A 7 14.276 7.225 -0.812 1.00 0.00 C ATOM 97 CG LEU A 7 13.885 6.889 0.627 1.00 0.00 C ATOM 98 CD1 LEU A 7 14.263 5.438 0.932 1.00 0.00 C ATOM 99 CD2 LEU A 7 14.634 7.820 1.584 1.00 0.00 C ATOM 0 H LEU A 7 15.605 9.367 -0.729 1.00 0.00 H new ATOM 0 HA LEU A 7 16.212 6.584 -0.161 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.864 8.193 -1.098 1.00 0.00 H new ATOM 0 HB3 LEU A 7 13.860 6.487 -1.497 1.00 0.00 H new ATOM 0 HG LEU A 7 12.810 7.019 0.754 1.00 0.00 H new ATOM 0 HD11 LEU A 7 13.985 5.197 1.958 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.736 4.773 0.248 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.338 5.308 0.808 1.00 0.00 H new ATOM 0 HD21 LEU A 7 14.358 7.584 2.612 1.00 0.00 H new ATOM 0 HD22 LEU A 7 15.708 7.685 1.457 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.370 8.855 1.366 1.00 0.00 H new HETATM 111 N NLE A 8 16.709 7.656 -3.097 1.00 0.00 N HETATM 112 CA NLE A 8 17.191 7.278 -4.452 1.00 0.00 C HETATM 113 C NLE A 8 18.669 6.903 -4.341 1.00 0.00 C HETATM 114 O NLE A 8 19.236 6.278 -5.214 1.00 0.00 O HETATM 115 CB NLE A 8 17.033 8.465 -5.403 1.00 0.00 C HETATM 116 CG NLE A 8 15.751 8.296 -6.220 1.00 0.00 C HETATM 117 CD NLE A 8 14.961 9.606 -6.211 1.00 0.00 C HETATM 118 CE NLE A 8 14.555 9.967 -7.641 1.00 0.00 C HETATM 0 HG3 NLE A 8 15.995 8.014 -7.244 1.00 0.00 H new HETATM 0 HG2 NLE A 8 15.145 7.491 -5.803 1.00 0.00 H new HETATM 0 HE3 NLE A 8 15.449 10.086 -8.254 1.00 0.00 H new HETATM 0 HE2 NLE A 8 13.935 9.172 -8.055 1.00 0.00 H new HETATM 0 HE1 NLE A 8 13.992 10.900 -7.635 1.00 0.00 H new HETATM 0 HD3 NLE A 8 14.075 9.504 -5.585 1.00 0.00 H new HETATM 0 HD2 NLE A 8 15.565 10.405 -5.781 1.00 0.00 H new HETATM 0 HB3 NLE A 8 16.996 9.396 -4.837 1.00 0.00 H new HETATM 0 HB2 NLE A 8 17.895 8.530 -6.067 1.00 0.00 H new HETATM 0 HA NLE A 8 16.614 6.438 -4.839 1.00 0.00 H new ATOM 130 N HIS A 9 19.290 7.287 -3.257 1.00 0.00 N ATOM 131 CA HIS A 9 20.727 6.967 -3.052 1.00 0.00 C ATOM 132 C HIS A 9 20.853 5.523 -2.539 1.00 0.00 C ATOM 133 O HIS A 9 21.933 5.052 -2.243 1.00 0.00 O ATOM 134 CB HIS A 9 21.310 7.983 -2.040 1.00 0.00 C ATOM 135 CG HIS A 9 21.782 7.302 -0.777 1.00 0.00 C ATOM 136 ND1 HIS A 9 23.119 7.019 -0.546 1.00 0.00 N ATOM 137 CD2 HIS A 9 21.105 6.846 0.327 1.00 0.00 C ATOM 138 CE1 HIS A 9 23.205 6.419 0.655 1.00 0.00 C ATOM 139 NE2 HIS A 9 22.006 6.288 1.230 1.00 0.00 N ATOM 0 H HIS A 9 18.856 7.814 -2.499 1.00 0.00 H new ATOM 0 HA HIS A 9 21.285 7.041 -3.985 1.00 0.00 H new ATOM 0 HB2 HIS A 9 22.142 8.517 -2.499 1.00 0.00 H new ATOM 0 HB3 HIS A 9 20.552 8.726 -1.792 1.00 0.00 H new ATOM 0 HD2 HIS A 9 20.037 6.910 0.473 1.00 0.00 H new ATOM 0 HE1 HIS A 9 24.130 6.084 1.100 1.00 0.00 H new ATOM 0 HE2 HIS A 9 21.796 5.869 2.136 1.00 0.00 H new ATOM 147 N ASN A 10 19.755 4.824 -2.426 1.00 0.00 N ATOM 148 CA ASN A 10 19.813 3.420 -1.929 1.00 0.00 C ATOM 149 C ASN A 10 19.925 2.458 -3.114 1.00 0.00 C ATOM 150 O ASN A 10 20.809 1.626 -3.167 1.00 0.00 O ATOM 151 CB ASN A 10 18.540 3.107 -1.138 1.00 0.00 C ATOM 152 CG ASN A 10 18.594 3.817 0.216 1.00 0.00 C ATOM 153 OD1 ASN A 10 18.512 3.185 1.250 1.00 0.00 O ATOM 154 ND2 ASN A 10 18.727 5.115 0.255 1.00 0.00 N ATOM 0 H ASN A 10 18.822 5.165 -2.656 1.00 0.00 H new ATOM 0 HA ASN A 10 20.683 3.301 -1.284 1.00 0.00 H new ATOM 0 HB2 ASN A 10 17.663 3.433 -1.697 1.00 0.00 H new ATOM 0 HB3 ASN A 10 18.444 2.031 -0.993 1.00 0.00 H new ATOM 0 HD21 ASN A 10 18.762 5.597 1.153 1.00 0.00 H new ATOM 0 HD22 ASN A 10 18.796 5.647 -0.613 1.00 0.00 H new ATOM 161 N LEU A 11 19.039 2.565 -4.066 1.00 0.00 N ATOM 162 CA LEU A 11 19.101 1.655 -5.247 1.00 0.00 C ATOM 163 C LEU A 11 18.898 2.467 -6.527 1.00 0.00 C ATOM 164 O LEU A 11 18.726 1.921 -7.599 1.00 0.00 O ATOM 165 CB LEU A 11 18.013 0.574 -5.152 1.00 0.00 C ATOM 166 CG LEU A 11 16.943 0.976 -4.132 1.00 0.00 C ATOM 167 CD1 LEU A 11 15.578 0.464 -4.596 1.00 0.00 C ATOM 168 CD2 LEU A 11 17.281 0.360 -2.772 1.00 0.00 C ATOM 0 H LEU A 11 18.276 3.242 -4.078 1.00 0.00 H new ATOM 0 HA LEU A 11 20.077 1.171 -5.265 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.554 0.425 -6.129 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.461 -0.376 -4.862 1.00 0.00 H new ATOM 0 HG LEU A 11 16.914 2.062 -4.044 1.00 0.00 H new ATOM 0 HD11 LEU A 11 14.816 0.750 -3.871 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.337 0.899 -5.566 1.00 0.00 H new ATOM 0 HD13 LEU A 11 15.607 -0.622 -4.683 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.521 0.645 -2.045 1.00 0.00 H new ATOM 0 HD22 LEU A 11 17.309 -0.726 -2.861 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.254 0.722 -2.440 1.00 0.00 H new ATOM 180 N GLY A 12 18.920 3.768 -6.425 1.00 0.00 N ATOM 181 CA GLY A 12 18.731 4.614 -7.636 1.00 0.00 C ATOM 182 C GLY A 12 20.071 5.237 -8.031 1.00 0.00 C ATOM 183 O GLY A 12 20.125 6.308 -8.603 1.00 0.00 O ATOM 0 H GLY A 12 19.061 4.281 -5.555 1.00 0.00 H new ATOM 0 HA2 GLY A 12 18.341 4.012 -8.457 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.998 5.396 -7.437 1.00 0.00 H new HETATM 187 N ORN A 13 21.155 4.576 -7.728 1.00 0.00 N HETATM 188 CA ORN A 13 22.492 5.131 -8.082 1.00 0.00 C HETATM 189 CB ORN A 13 23.227 5.541 -6.804 1.00 0.00 C HETATM 190 CG ORN A 13 24.513 6.287 -7.170 1.00 0.00 C HETATM 191 CD ORN A 13 25.442 6.330 -5.955 1.00 0.00 C HETATM 192 NE ORN A 13 26.424 5.212 -6.041 1.00 0.00 N HETATM 193 C ORN A 13 23.311 4.071 -8.821 1.00 0.00 C HETATM 194 O ORN A 13 23.815 4.305 -9.901 1.00 0.00 O HETATM 0 HG3 ORN A 13 25.010 5.790 -8.003 1.00 0.00 H new HETATM 0 HG2 ORN A 13 24.278 7.300 -7.497 1.00 0.00 H new HETATM 0 HE1 ORN A 13 26.397 4.569 -6.832 1.00 0.00 H new HETATM 0 HD3 ORN A 13 25.965 7.286 -5.917 1.00 0.00 H new HETATM 0 HD2 ORN A 13 24.861 6.248 -5.036 1.00 0.00 H new HETATM 0 HB3 ORN A 13 22.587 6.177 -6.192 1.00 0.00 H new HETATM 0 HB2 ORN A 13 23.463 4.659 -6.209 1.00 0.00 H new HETATM 0 HA ORN A 13 22.363 6.001 -8.726 1.00 0.00 H new ATOM 204 N HIS A 14 23.453 2.907 -8.246 1.00 0.00 N ATOM 205 CA HIS A 14 24.247 1.839 -8.916 1.00 0.00 C ATOM 206 C HIS A 14 24.493 0.694 -7.933 1.00 0.00 C ATOM 207 O HIS A 14 24.963 0.901 -6.832 1.00 0.00 O ATOM 208 CB HIS A 14 25.592 2.416 -9.366 1.00 0.00 C ATOM 209 CG HIS A 14 25.765 2.209 -10.846 1.00 0.00 C ATOM 210 ND1 HIS A 14 25.515 0.990 -11.458 1.00 0.00 N ATOM 211 CD2 HIS A 14 26.168 3.056 -11.849 1.00 0.00 C ATOM 212 CE1 HIS A 14 25.769 1.137 -12.771 1.00 0.00 C ATOM 213 NE2 HIS A 14 26.171 2.377 -13.064 1.00 0.00 N ATOM 0 H HIS A 14 23.054 2.651 -7.343 1.00 0.00 H new ATOM 0 HA HIS A 14 23.699 1.466 -9.781 1.00 0.00 H new ATOM 0 HB2 HIS A 14 25.639 3.479 -9.130 1.00 0.00 H new ATOM 0 HB3 HIS A 14 26.405 1.933 -8.824 1.00 0.00 H new ATOM 0 HD2 HIS A 14 26.441 4.092 -11.715 1.00 0.00 H new ATOM 0 HE1 HIS A 14 25.661 0.348 -13.500 1.00 0.00 H new ATOM 0 HE2 HIS A 14 26.425 2.746 -13.980 1.00 0.00 H new ATOM 221 N LEU A 15 24.185 -0.515 -8.319 1.00 0.00 N ATOM 222 CA LEU A 15 24.411 -1.665 -7.399 1.00 0.00 C ATOM 223 C LEU A 15 25.907 -1.956 -7.304 1.00 0.00 C ATOM 224 O LEU A 15 26.349 -2.781 -6.529 1.00 0.00 O ATOM 225 CB LEU A 15 23.673 -2.897 -7.927 1.00 0.00 C ATOM 226 CG LEU A 15 23.842 -4.058 -6.946 1.00 0.00 C ATOM 227 CD1 LEU A 15 22.537 -4.855 -6.865 1.00 0.00 C ATOM 228 CD2 LEU A 15 24.967 -4.973 -7.432 1.00 0.00 C ATOM 0 H LEU A 15 23.788 -0.755 -9.228 1.00 0.00 H new ATOM 0 HA LEU A 15 24.030 -1.418 -6.408 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.615 -2.670 -8.059 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.064 -3.175 -8.906 1.00 0.00 H new ATOM 0 HG LEU A 15 24.089 -3.666 -5.959 1.00 0.00 H new ATOM 0 HD11 LEU A 15 22.659 -5.682 -6.166 1.00 0.00 H new ATOM 0 HD12 LEU A 15 21.734 -4.204 -6.521 1.00 0.00 H new ATOM 0 HD13 LEU A 15 22.288 -5.247 -7.851 1.00 0.00 H new ATOM 0 HD21 LEU A 15 25.089 -5.801 -6.734 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.718 -5.363 -8.419 1.00 0.00 H new ATOM 0 HD23 LEU A 15 25.897 -4.407 -7.490 1.00 0.00 H new ATOM 240 N ASN A 16 26.680 -1.274 -8.088 1.00 0.00 N ATOM 241 CA ASN A 16 28.155 -1.479 -8.069 1.00 0.00 C ATOM 242 C ASN A 16 28.801 -0.427 -7.163 1.00 0.00 C ATOM 243 O ASN A 16 29.995 -0.431 -6.941 1.00 0.00 O ATOM 244 CB ASN A 16 28.704 -1.323 -9.489 1.00 0.00 C ATOM 245 CG ASN A 16 29.488 -2.577 -9.878 1.00 0.00 C ATOM 246 OD1 ASN A 16 29.885 -3.349 -9.027 1.00 0.00 O ATOM 247 ND2 ASN A 16 29.733 -2.813 -11.138 1.00 0.00 N ATOM 0 H ASN A 16 26.353 -0.572 -8.752 1.00 0.00 H new ATOM 0 HA ASN A 16 28.381 -2.477 -7.693 1.00 0.00 H new ATOM 0 HB2 ASN A 16 27.885 -1.162 -10.190 1.00 0.00 H new ATOM 0 HB3 ASN A 16 29.349 -0.446 -9.546 1.00 0.00 H new ATOM 0 HD21 ASN A 16 30.257 -3.645 -11.408 1.00 0.00 H new ATOM 0 HD22 ASN A 16 29.400 -2.165 -11.852 1.00 0.00 H new ATOM 254 N GLU A 17 28.017 0.484 -6.651 1.00 0.00 N ATOM 255 CA GLU A 17 28.574 1.550 -5.772 1.00 0.00 C ATOM 256 C GLU A 17 28.633 1.057 -4.324 1.00 0.00 C ATOM 257 O GLU A 17 28.953 1.805 -3.421 1.00 0.00 O ATOM 258 CB GLU A 17 27.669 2.781 -5.852 1.00 0.00 C ATOM 259 CG GLU A 17 28.437 4.020 -5.390 1.00 0.00 C ATOM 260 CD GLU A 17 27.466 5.196 -5.254 1.00 0.00 C ATOM 261 OE1 GLU A 17 27.657 6.080 -4.444 1.00 0.00 O ATOM 0 H GLU A 17 27.010 0.535 -6.805 1.00 0.00 H new ATOM 0 HA GLU A 17 29.581 1.803 -6.102 1.00 0.00 H new ATOM 0 HB2 GLU A 17 27.318 2.920 -6.875 1.00 0.00 H new ATOM 0 HB3 GLU A 17 26.786 2.636 -5.229 1.00 0.00 H new ATOM 0 HG2 GLU A 17 28.925 3.824 -4.435 1.00 0.00 H new ATOM 0 HG3 GLU A 17 29.222 4.263 -6.106 1.00 0.00 H new HETATM 268 N NLE A 18 28.328 -0.189 -4.088 1.00 0.00 N HETATM 269 CA NLE A 18 28.372 -0.703 -2.690 1.00 0.00 C HETATM 270 C NLE A 18 28.830 -2.162 -2.684 1.00 0.00 C HETATM 271 O NLE A 18 28.535 -2.910 -1.773 1.00 0.00 O HETATM 272 CB NLE A 18 26.981 -0.600 -2.061 1.00 0.00 C HETATM 273 CG NLE A 18 27.114 -0.541 -0.538 1.00 0.00 C HETATM 274 CD NLE A 18 27.526 0.871 -0.117 1.00 0.00 C HETATM 275 CE NLE A 18 26.488 1.878 -0.616 1.00 0.00 C HETATM 0 HG3 NLE A 18 26.168 -0.810 -0.069 1.00 0.00 H new HETATM 0 HG2 NLE A 18 27.855 -1.264 -0.199 1.00 0.00 H new HETATM 0 HE3 NLE A 18 26.426 1.828 -1.703 1.00 0.00 H new HETATM 0 HE2 NLE A 18 25.515 1.641 -0.186 1.00 0.00 H new HETATM 0 HE1 NLE A 18 26.783 2.883 -0.315 1.00 0.00 H new HETATM 0 HD3 NLE A 18 27.610 0.928 0.968 1.00 0.00 H new HETATM 0 HD2 NLE A 18 28.507 1.112 -0.526 1.00 0.00 H new HETATM 0 HB3 NLE A 18 26.470 0.290 -2.427 1.00 0.00 H new HETATM 0 HB2 NLE A 18 26.374 -1.458 -2.351 1.00 0.00 H new HETATM 0 HA NLE A 18 29.077 -0.105 -2.113 1.00 0.00 H new HETATM 0 H NLE A 18 28.585 -0.799 -4.864 1.00 0.00 H new ATOM 287 N GLU A 19 29.557 -2.573 -3.684 1.00 0.00 N ATOM 288 CA GLU A 19 30.040 -3.982 -3.720 1.00 0.00 C ATOM 289 C GLU A 19 31.319 -4.086 -2.888 1.00 0.00 C ATOM 290 O GLU A 19 31.305 -4.549 -1.765 1.00 0.00 O ATOM 291 CB GLU A 19 30.330 -4.393 -5.165 1.00 0.00 C ATOM 292 CG GLU A 19 29.050 -4.928 -5.812 1.00 0.00 C ATOM 293 CD GLU A 19 29.368 -6.200 -6.600 1.00 0.00 C ATOM 294 OE1 GLU A 19 30.256 -6.149 -7.436 1.00 0.00 O ATOM 295 OE2 GLU A 19 28.719 -7.203 -6.356 1.00 0.00 O ATOM 0 H GLU A 19 29.838 -1.996 -4.477 1.00 0.00 H new ATOM 0 HA GLU A 19 29.277 -4.644 -3.311 1.00 0.00 H new ATOM 0 HB2 GLU A 19 30.705 -3.539 -5.729 1.00 0.00 H new ATOM 0 HB3 GLU A 19 31.108 -5.156 -5.188 1.00 0.00 H new ATOM 0 HG2 GLU A 19 28.304 -5.139 -5.046 1.00 0.00 H new ATOM 0 HG3 GLU A 19 28.623 -4.175 -6.474 1.00 0.00 H new ATOM 302 N ARG A 20 32.423 -3.643 -3.425 1.00 0.00 N ATOM 303 CA ARG A 20 33.699 -3.701 -2.659 1.00 0.00 C ATOM 304 C ARG A 20 33.810 -2.463 -1.783 1.00 0.00 C ATOM 305 O ARG A 20 34.081 -2.566 -0.617 1.00 0.00 O ATOM 306 CB ARG A 20 34.884 -3.759 -3.626 1.00 0.00 C ATOM 307 CG ARG A 20 34.663 -4.879 -4.645 1.00 0.00 C ATOM 308 CD ARG A 20 34.875 -4.332 -6.058 1.00 0.00 C ATOM 309 NE ARG A 20 35.099 -5.464 -7.001 1.00 0.00 N ATOM 310 CZ ARG A 20 34.197 -5.756 -7.899 1.00 0.00 C ATOM 311 NH1 ARG A 20 32.944 -5.458 -7.685 1.00 0.00 N ATOM 312 NH2 ARG A 20 34.546 -6.349 -9.008 1.00 0.00 N ATOM 0 H ARG A 20 32.496 -3.244 -4.361 1.00 0.00 H new ATOM 0 HA ARG A 20 33.709 -4.594 -2.034 1.00 0.00 H new ATOM 0 HB2 ARG A 20 34.994 -2.804 -4.139 1.00 0.00 H new ATOM 0 HB3 ARG A 20 35.808 -3.933 -3.074 1.00 0.00 H new ATOM 0 HG2 ARG A 20 35.354 -5.700 -4.454 1.00 0.00 H new ATOM 0 HG3 ARG A 20 33.655 -5.281 -4.547 1.00 0.00 H new ATOM 0 HD2 ARG A 20 34.006 -3.752 -6.369 1.00 0.00 H new ATOM 0 HD3 ARG A 20 35.731 -3.657 -6.074 1.00 0.00 H new ATOM 0 HE ARG A 20 35.958 -6.011 -6.945 1.00 0.00 H new ATOM 0 HH11 ARG A 20 32.670 -4.997 -6.817 1.00 0.00 H new ATOM 0 HH12 ARG A 20 32.239 -5.686 -8.386 1.00 0.00 H new ATOM 0 HH21 ARG A 20 35.524 -6.585 -9.174 1.00 0.00 H new ATOM 0 HH22 ARG A 20 33.840 -6.577 -9.709 1.00 0.00 H new ATOM 326 N VAL A 21 33.556 -1.286 -2.292 1.00 0.00 N ATOM 327 CA VAL A 21 33.634 -0.092 -1.393 1.00 0.00 C ATOM 328 C VAL A 21 32.953 -0.464 -0.075 1.00 0.00 C ATOM 329 O VAL A 21 33.303 0.015 0.986 1.00 0.00 O ATOM 330 CB VAL A 21 32.945 1.114 -2.041 1.00 0.00 C ATOM 331 CG1 VAL A 21 31.649 0.660 -2.716 1.00 0.00 C ATOM 332 CG2 VAL A 21 32.620 2.159 -0.970 1.00 0.00 C ATOM 0 H VAL A 21 33.305 -1.099 -3.263 1.00 0.00 H new ATOM 0 HA VAL A 21 34.673 0.187 -1.216 1.00 0.00 H new ATOM 0 HB VAL A 21 33.611 1.552 -2.785 1.00 0.00 H new ATOM 0 HG11 VAL A 21 31.159 1.518 -3.177 1.00 0.00 H new ATOM 0 HG12 VAL A 21 31.878 -0.082 -3.481 1.00 0.00 H new ATOM 0 HG13 VAL A 21 30.986 0.220 -1.971 1.00 0.00 H new ATOM 0 HG21 VAL A 21 32.130 3.015 -1.434 1.00 0.00 H new ATOM 0 HG22 VAL A 21 31.956 1.721 -0.224 1.00 0.00 H new ATOM 0 HG23 VAL A 21 33.542 2.485 -0.488 1.00 0.00 H new ATOM 342 N GLU A 22 32.030 -1.381 -0.146 1.00 0.00 N ATOM 343 CA GLU A 22 31.363 -1.881 1.074 1.00 0.00 C ATOM 344 C GLU A 22 32.370 -2.725 1.837 1.00 0.00 C ATOM 345 O GLU A 22 32.780 -2.424 2.941 1.00 0.00 O ATOM 346 CB GLU A 22 30.181 -2.786 0.652 1.00 0.00 C ATOM 347 CG GLU A 22 30.144 -4.090 1.485 1.00 0.00 C ATOM 348 CD GLU A 22 28.705 -4.601 1.574 1.00 0.00 C ATOM 349 OE1 GLU A 22 27.848 -3.832 1.978 1.00 0.00 O ATOM 350 OE2 GLU A 22 28.485 -5.753 1.237 1.00 0.00 O ATOM 0 H GLU A 22 31.709 -1.808 -1.015 1.00 0.00 H new ATOM 0 HA GLU A 22 31.002 -1.055 1.688 1.00 0.00 H new ATOM 0 HB2 GLU A 22 29.243 -2.245 0.778 1.00 0.00 H new ATOM 0 HB3 GLU A 22 30.268 -3.031 -0.407 1.00 0.00 H new ATOM 0 HG2 GLU A 22 30.781 -4.845 1.025 1.00 0.00 H new ATOM 0 HG3 GLU A 22 30.538 -3.906 2.485 1.00 0.00 H new ATOM 357 N TRP A 23 32.711 -3.820 1.238 1.00 0.00 N ATOM 358 CA TRP A 23 33.626 -4.779 1.862 1.00 0.00 C ATOM 359 C TRP A 23 35.019 -4.174 1.959 1.00 0.00 C ATOM 360 O TRP A 23 35.583 -4.091 3.030 1.00 0.00 O ATOM 361 CB TRP A 23 33.540 -6.075 1.034 1.00 0.00 C ATOM 362 CG TRP A 23 34.651 -6.277 0.046 1.00 0.00 C ATOM 363 CD1 TRP A 23 34.465 -6.525 -1.266 1.00 0.00 C ATOM 364 CD2 TRP A 23 36.078 -6.328 0.266 1.00 0.00 C ATOM 365 NE1 TRP A 23 35.694 -6.747 -1.863 1.00 0.00 N ATOM 366 CE2 TRP A 23 36.723 -6.636 -0.952 1.00 0.00 C ATOM 367 CE3 TRP A 23 36.853 -6.139 1.395 1.00 0.00 C ATOM 368 CZ2 TRP A 23 38.110 -6.764 -1.030 1.00 0.00 C ATOM 369 CZ3 TRP A 23 38.252 -6.257 1.335 1.00 0.00 C ATOM 370 CH2 TRP A 23 38.880 -6.576 0.123 1.00 0.00 C ATOM 0 H TRP A 23 32.379 -4.092 0.313 1.00 0.00 H new ATOM 0 HA TRP A 23 33.357 -5.020 2.891 1.00 0.00 H new ATOM 0 HB2 TRP A 23 33.525 -6.924 1.718 1.00 0.00 H new ATOM 0 HB3 TRP A 23 32.592 -6.082 0.497 1.00 0.00 H new ATOM 0 HD1 TRP A 23 33.510 -6.547 -1.770 1.00 0.00 H new ATOM 0 HE1 TRP A 23 35.822 -6.965 -2.851 1.00 0.00 H new ATOM 0 HE3 TRP A 23 36.378 -5.898 2.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 38.584 -7.006 -1.970 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 38.845 -6.102 2.224 1.00 0.00 H new ATOM 0 HH2 TRP A 23 39.954 -6.676 0.079 1.00 0.00 H new ATOM 381 N LEU A 24 35.565 -3.740 0.868 1.00 0.00 N ATOM 382 CA LEU A 24 36.916 -3.110 0.881 1.00 0.00 C ATOM 383 C LEU A 24 37.132 -2.339 2.190 1.00 0.00 C ATOM 384 O LEU A 24 38.198 -2.367 2.772 1.00 0.00 O ATOM 385 CB LEU A 24 36.991 -2.123 -0.280 1.00 0.00 C ATOM 386 CG LEU A 24 38.077 -2.534 -1.272 1.00 0.00 C ATOM 387 CD1 LEU A 24 37.992 -4.035 -1.521 1.00 0.00 C ATOM 388 CD2 LEU A 24 37.851 -1.800 -2.591 1.00 0.00 C ATOM 0 H LEU A 24 35.129 -3.793 -0.053 1.00 0.00 H new ATOM 0 HA LEU A 24 37.679 -3.884 0.792 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.027 -2.077 -0.787 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.199 -1.123 0.100 1.00 0.00 H new ATOM 0 HG LEU A 24 39.057 -2.282 -0.867 1.00 0.00 H new ATOM 0 HD11 LEU A 24 38.766 -4.331 -2.229 1.00 0.00 H new ATOM 0 HD12 LEU A 24 38.136 -4.568 -0.581 1.00 0.00 H new ATOM 0 HD13 LEU A 24 37.012 -4.281 -1.931 1.00 0.00 H new ATOM 0 HD21 LEU A 24 38.623 -2.088 -3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.871 -2.062 -2.990 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.897 -0.724 -2.421 1.00 0.00 H new ATOM 400 N ARG A 25 36.124 -1.646 2.651 1.00 0.00 N ATOM 401 CA ARG A 25 36.259 -0.865 3.915 1.00 0.00 C ATOM 402 C ARG A 25 36.647 -1.799 5.065 1.00 0.00 C ATOM 403 O ARG A 25 37.627 -1.583 5.750 1.00 0.00 O ATOM 404 CB ARG A 25 34.922 -0.187 4.233 1.00 0.00 C ATOM 405 CG ARG A 25 34.931 0.331 5.673 1.00 0.00 C ATOM 406 CD ARG A 25 33.751 1.281 5.882 1.00 0.00 C ATOM 407 NE ARG A 25 33.180 1.073 7.242 1.00 0.00 N ATOM 408 CZ ARG A 25 32.097 1.709 7.600 1.00 0.00 C ATOM 409 NH1 ARG A 25 32.167 2.959 7.971 1.00 0.00 N ATOM 410 NH2 ARG A 25 30.946 1.096 7.585 1.00 0.00 N ATOM 0 H ARG A 25 35.209 -1.587 2.204 1.00 0.00 H new ATOM 0 HA ARG A 25 37.035 -0.109 3.793 1.00 0.00 H new ATOM 0 HB2 ARG A 25 34.749 0.638 3.542 1.00 0.00 H new ATOM 0 HB3 ARG A 25 34.104 -0.894 4.097 1.00 0.00 H new ATOM 0 HG2 ARG A 25 34.867 -0.504 6.371 1.00 0.00 H new ATOM 0 HG3 ARG A 25 35.868 0.848 5.879 1.00 0.00 H new ATOM 0 HD2 ARG A 25 34.078 2.315 5.767 1.00 0.00 H new ATOM 0 HD3 ARG A 25 32.988 1.102 5.124 1.00 0.00 H new ATOM 0 HE ARG A 25 33.635 0.434 7.894 1.00 0.00 H new ATOM 0 HH11 ARG A 25 33.067 3.438 7.981 1.00 0.00 H new ATOM 0 HH12 ARG A 25 31.321 3.456 8.251 1.00 0.00 H new ATOM 0 HH21 ARG A 25 30.892 0.120 7.294 1.00 0.00 H new ATOM 0 HH22 ARG A 25 30.100 1.593 7.865 1.00 0.00 H new ATOM 424 N LYS A 26 35.881 -2.831 5.288 1.00 0.00 N ATOM 425 CA LYS A 26 36.197 -3.774 6.399 1.00 0.00 C ATOM 426 C LYS A 26 37.582 -4.397 6.185 1.00 0.00 C ATOM 427 O LYS A 26 38.134 -5.017 7.072 1.00 0.00 O ATOM 428 CB LYS A 26 35.141 -4.880 6.435 1.00 0.00 C ATOM 429 CG LYS A 26 33.807 -4.296 6.907 1.00 0.00 C ATOM 430 CD LYS A 26 32.661 -4.945 6.129 1.00 0.00 C ATOM 431 CE LYS A 26 31.422 -5.030 7.022 1.00 0.00 C ATOM 432 NZ LYS A 26 31.628 -6.077 8.063 1.00 0.00 N ATOM 0 H LYS A 26 35.048 -3.063 4.748 1.00 0.00 H new ATOM 0 HA LYS A 26 36.196 -3.229 7.343 1.00 0.00 H new ATOM 0 HB2 LYS A 26 35.027 -5.321 5.445 1.00 0.00 H new ATOM 0 HB3 LYS A 26 35.458 -5.679 7.105 1.00 0.00 H new ATOM 0 HG2 LYS A 26 33.680 -4.470 7.975 1.00 0.00 H new ATOM 0 HG3 LYS A 26 33.797 -3.216 6.757 1.00 0.00 H new ATOM 0 HD2 LYS A 26 32.439 -4.363 5.235 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.952 -5.941 5.796 1.00 0.00 H new ATOM 0 HE2 LYS A 26 31.234 -4.065 7.494 1.00 0.00 H new ATOM 0 HE3 LYS A 26 30.544 -5.267 6.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 30.707 -6.460 8.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 32.213 -6.844 7.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 32.108 -5.659 8.885 1.00 0.00 H new ATOM 446 N LYS A 27 38.146 -4.243 5.018 1.00 0.00 N ATOM 447 CA LYS A 27 39.491 -4.834 4.757 1.00 0.00 C ATOM 448 C LYS A 27 40.473 -4.398 5.848 1.00 0.00 C ATOM 449 O LYS A 27 41.350 -5.144 6.239 1.00 0.00 O ATOM 450 CB LYS A 27 40.001 -4.358 3.396 1.00 0.00 C ATOM 451 CG LYS A 27 41.076 -5.323 2.891 1.00 0.00 C ATOM 452 CD LYS A 27 42.447 -4.646 2.967 1.00 0.00 C ATOM 453 CE LYS A 27 43.472 -5.628 3.538 1.00 0.00 C ATOM 454 NZ LYS A 27 44.829 -5.014 3.489 1.00 0.00 N ATOM 0 H LYS A 27 37.735 -3.735 4.235 1.00 0.00 H new ATOM 0 HA LYS A 27 39.411 -5.921 4.760 1.00 0.00 H new ATOM 0 HB2 LYS A 27 39.177 -4.308 2.684 1.00 0.00 H new ATOM 0 HB3 LYS A 27 40.411 -3.351 3.480 1.00 0.00 H new ATOM 0 HG2 LYS A 27 41.074 -6.233 3.491 1.00 0.00 H new ATOM 0 HG3 LYS A 27 40.861 -5.618 1.864 1.00 0.00 H new ATOM 0 HD2 LYS A 27 42.757 -4.317 1.975 1.00 0.00 H new ATOM 0 HD3 LYS A 27 42.391 -3.757 3.595 1.00 0.00 H new ATOM 0 HE2 LYS A 27 43.214 -5.883 4.566 1.00 0.00 H new ATOM 0 HE3 LYS A 27 43.460 -6.556 2.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 45.526 -5.681 3.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 45.074 -4.792 2.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 44.835 -4.140 4.053 1.00 0.00 H new ATOM 468 N LEU A 28 40.342 -3.197 6.339 1.00 0.00 N ATOM 469 CA LEU A 28 41.277 -2.720 7.399 1.00 0.00 C ATOM 470 C LEU A 28 40.653 -2.937 8.779 1.00 0.00 C ATOM 471 O LEU A 28 41.326 -3.299 9.723 1.00 0.00 O ATOM 472 CB LEU A 28 41.555 -1.228 7.198 1.00 0.00 C ATOM 473 CG LEU A 28 43.057 -0.964 7.325 1.00 0.00 C ATOM 474 CD1 LEU A 28 43.508 -1.240 8.761 1.00 0.00 C ATOM 475 CD2 LEU A 28 43.820 -1.882 6.368 1.00 0.00 C ATOM 0 H LEU A 28 39.629 -2.525 6.053 1.00 0.00 H new ATOM 0 HA LEU A 28 42.209 -3.281 7.333 1.00 0.00 H new ATOM 0 HB2 LEU A 28 41.201 -0.911 6.217 1.00 0.00 H new ATOM 0 HB3 LEU A 28 41.009 -0.643 7.938 1.00 0.00 H new ATOM 0 HG LEU A 28 43.262 0.077 7.074 1.00 0.00 H new ATOM 0 HD11 LEU A 28 44.578 -1.051 8.849 1.00 0.00 H new ATOM 0 HD12 LEU A 28 42.967 -0.586 9.444 1.00 0.00 H new ATOM 0 HD13 LEU A 28 43.301 -2.280 9.014 1.00 0.00 H new ATOM 0 HD21 LEU A 28 44.890 -1.694 6.459 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.612 -2.922 6.618 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.502 -1.685 5.344 1.00 0.00 H new ATOM 487 N GLN A 29 39.374 -2.717 8.907 1.00 0.00 N ATOM 488 CA GLN A 29 38.715 -2.908 10.230 1.00 0.00 C ATOM 489 C GLN A 29 39.024 -4.311 10.759 1.00 0.00 C ATOM 490 O GLN A 29 39.721 -4.474 11.741 1.00 0.00 O ATOM 491 CB GLN A 29 37.203 -2.742 10.075 1.00 0.00 C ATOM 492 CG GLN A 29 36.783 -1.376 10.621 1.00 0.00 C ATOM 493 CD GLN A 29 36.252 -1.538 12.045 1.00 0.00 C ATOM 494 OE1 GLN A 29 35.427 -2.391 12.305 1.00 0.00 O ATOM 495 NE2 GLN A 29 36.694 -0.750 12.986 1.00 0.00 N ATOM 0 H GLN A 29 38.757 -2.414 8.154 1.00 0.00 H new ATOM 0 HA GLN A 29 39.092 -2.165 10.933 1.00 0.00 H new ATOM 0 HB2 GLN A 29 36.922 -2.828 9.025 1.00 0.00 H new ATOM 0 HB3 GLN A 29 36.682 -3.536 10.610 1.00 0.00 H new ATOM 0 HG2 GLN A 29 37.632 -0.693 10.614 1.00 0.00 H new ATOM 0 HG3 GLN A 29 36.016 -0.938 9.983 1.00 0.00 H new ATOM 0 HE21 GLN A 29 37.387 -0.034 12.768 1.00 0.00 H new ATOM 0 HE22 GLN A 29 36.347 -0.850 13.940 1.00 0.00 H new ATOM 504 N ASP A 30 38.513 -5.325 10.116 1.00 0.00 N ATOM 505 CA ASP A 30 38.784 -6.714 10.585 1.00 0.00 C ATOM 506 C ASP A 30 40.207 -7.121 10.193 1.00 0.00 C ATOM 507 O ASP A 30 40.667 -8.188 10.539 1.00 0.00 O ATOM 508 CB ASP A 30 37.785 -7.677 9.943 1.00 0.00 C ATOM 509 CG ASP A 30 36.482 -7.669 10.744 1.00 0.00 C ATOM 510 OD1 ASP A 30 36.505 -8.114 11.879 1.00 0.00 O ATOM 511 OD2 ASP A 30 35.482 -7.219 10.208 1.00 0.00 O ATOM 0 H ASP A 30 37.921 -5.253 9.288 1.00 0.00 H new ATOM 0 HA ASP A 30 38.681 -6.753 11.669 1.00 0.00 H new ATOM 0 HB2 ASP A 30 37.592 -7.383 8.911 1.00 0.00 H new ATOM 0 HB3 ASP A 30 38.201 -8.684 9.915 1.00 0.00 H new ATOM 516 N VAL A 31 40.900 -6.273 9.474 1.00 0.00 N ATOM 517 CA VAL A 31 42.298 -6.588 9.048 1.00 0.00 C ATOM 518 C VAL A 31 42.436 -8.074 8.706 1.00 0.00 C ATOM 519 O VAL A 31 42.644 -8.902 9.567 1.00 0.00 O ATOM 520 CB VAL A 31 43.276 -6.220 10.172 1.00 0.00 C ATOM 521 CG1 VAL A 31 42.806 -6.819 11.499 1.00 0.00 C ATOM 522 CG2 VAL A 31 44.665 -6.765 9.835 1.00 0.00 C ATOM 0 H VAL A 31 40.553 -5.367 9.161 1.00 0.00 H new ATOM 0 HA VAL A 31 42.531 -6.005 8.157 1.00 0.00 H new ATOM 0 HB VAL A 31 43.316 -5.135 10.266 1.00 0.00 H new ATOM 0 HG11 VAL A 31 43.508 -6.551 12.288 1.00 0.00 H new ATOM 0 HG12 VAL A 31 41.818 -6.429 11.744 1.00 0.00 H new ATOM 0 HG13 VAL A 31 42.756 -7.904 11.411 1.00 0.00 H new ATOM 0 HG21 VAL A 31 45.361 -6.505 10.632 1.00 0.00 H new ATOM 0 HG22 VAL A 31 44.616 -7.849 9.736 1.00 0.00 H new ATOM 0 HG23 VAL A 31 45.009 -6.330 8.897 1.00 0.00 H new ATOM 532 N HIS A 32 42.331 -8.412 7.448 1.00 0.00 N ATOM 533 CA HIS A 32 42.462 -9.836 7.032 1.00 0.00 C ATOM 534 C HIS A 32 43.776 -10.402 7.568 1.00 0.00 C ATOM 535 O HIS A 32 44.794 -10.380 6.904 1.00 0.00 O ATOM 536 CB HIS A 32 42.452 -9.926 5.505 1.00 0.00 C ATOM 537 CG HIS A 32 41.120 -10.449 5.043 1.00 0.00 C ATOM 538 ND1 HIS A 32 40.834 -10.660 3.703 1.00 0.00 N ATOM 539 CD2 HIS A 32 39.987 -10.807 5.730 1.00 0.00 C ATOM 540 CE1 HIS A 32 39.574 -11.126 3.627 1.00 0.00 C ATOM 541 NE2 HIS A 32 39.011 -11.234 4.833 1.00 0.00 N ATOM 0 H HIS A 32 42.159 -7.756 6.686 1.00 0.00 H new ATOM 0 HA HIS A 32 41.627 -10.411 7.433 1.00 0.00 H new ATOM 0 HB2 HIS A 32 42.640 -8.944 5.071 1.00 0.00 H new ATOM 0 HB3 HIS A 32 43.251 -10.584 5.163 1.00 0.00 H new ATOM 0 HD2 HIS A 32 39.870 -10.764 6.803 1.00 0.00 H new ATOM 0 HE1 HIS A 32 39.078 -11.382 2.702 1.00 0.00 H new ATOM 0 HE2 HIS A 32 38.069 -11.559 5.050 1.00 0.00 H new ATOM 549 N ASN A 33 43.758 -10.904 8.767 1.00 0.00 N ATOM 550 CA ASN A 33 45.001 -11.472 9.362 1.00 0.00 C ATOM 551 C ASN A 33 45.601 -12.509 8.410 1.00 0.00 C ATOM 552 O ASN A 33 46.804 -12.630 8.287 1.00 0.00 O ATOM 553 CB ASN A 33 44.666 -12.141 10.697 1.00 0.00 C ATOM 554 CG ASN A 33 45.956 -12.393 11.479 1.00 0.00 C ATOM 555 OD1 ASN A 33 46.481 -11.499 12.112 1.00 0.00 O ATOM 556 ND2 ASN A 33 46.493 -13.583 11.462 1.00 0.00 N ATOM 0 H ASN A 33 42.933 -10.947 9.366 1.00 0.00 H new ATOM 0 HA ASN A 33 45.722 -10.671 9.525 1.00 0.00 H new ATOM 0 HB2 ASN A 33 43.995 -11.506 11.276 1.00 0.00 H new ATOM 0 HB3 ASN A 33 44.144 -13.082 10.524 1.00 0.00 H new ATOM 0 HD21 ASN A 33 47.353 -13.762 11.980 1.00 0.00 H new ATOM 0 HD22 ASN A 33 46.052 -14.334 10.931 1.00 0.00 H new ATOM 563 N PHE A 34 44.773 -13.261 7.737 1.00 0.00 N ATOM 564 CA PHE A 34 45.297 -14.291 6.795 1.00 0.00 C ATOM 565 C PHE A 34 46.107 -15.330 7.572 1.00 0.00 C ATOM 566 O PHE A 34 46.297 -15.135 8.762 1.00 0.00 O ATOM 567 CB PHE A 34 46.194 -13.621 5.753 1.00 0.00 C ATOM 568 CG PHE A 34 45.619 -13.847 4.375 1.00 0.00 C ATOM 569 CD1 PHE A 34 44.337 -13.378 4.064 1.00 0.00 C ATOM 570 CD2 PHE A 34 46.370 -14.525 3.407 1.00 0.00 C ATOM 571 CE1 PHE A 34 43.806 -13.587 2.786 1.00 0.00 C ATOM 572 CE2 PHE A 34 45.839 -14.734 2.129 1.00 0.00 C ATOM 573 CZ PHE A 34 44.557 -14.265 1.818 1.00 0.00 C ATOM 574 OXT PHE A 34 46.522 -16.303 6.965 1.00 0.00 O ATOM 0 H PHE A 34 43.756 -13.207 7.799 1.00 0.00 H new ATOM 0 HA PHE A 34 44.462 -14.782 6.294 1.00 0.00 H new ATOM 0 HB2 PHE A 34 46.271 -12.553 5.956 1.00 0.00 H new ATOM 0 HB3 PHE A 34 47.203 -14.029 5.809 1.00 0.00 H new ATOM 0 HD1 PHE A 34 43.758 -12.855 4.810 1.00 0.00 H new ATOM 0 HD2 PHE A 34 47.359 -14.887 3.647 1.00 0.00 H new ATOM 0 HE1 PHE A 34 42.817 -13.225 2.546 1.00 0.00 H new ATOM 0 HE2 PHE A 34 46.418 -15.257 1.383 1.00 0.00 H new ATOM 0 HZ PHE A 34 44.147 -14.426 0.832 1.00 0.00 H new TER 584 PHE A 34