USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=7 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 HE1 : 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 NoAdj-H: A 18 NLE H : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD Set 1.1: A 6 GLN : amide:sc= -1.11 K(o=-3.1,f=-5.8!) USER MOD Set 1.2: A 9 HIS :FLIP no HE2:sc= -0.166 F(o=-5,f=-3.1) USER MOD Set 1.3: A 10 ASN :FLIP amide:sc= -1.85 F(o=-5.2!,f=-3.1) USER MOD Single : A 1 SER N :NH3+ 143:sc= 0.12 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0855 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc=-0.00802 X(o=-0.008,f=-0.065) USER MOD Single : A 16 ASN : amide:sc= -0.525 K(o=-0.53,f=-8.5!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -3.4! C(o=-5.3!,f=-3.4!) USER MOD Single : A 33 ASN :FLIP amide:sc= -2.18! C(o=-4.3!,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.788 -16.403 -5.283 1.00 0.00 N ATOM 2 CA SER A 1 5.348 -15.606 -6.411 1.00 0.00 C ATOM 3 C SER A 1 6.262 -14.510 -5.860 1.00 0.00 C ATOM 4 O SER A 1 5.834 -13.648 -5.117 1.00 0.00 O ATOM 5 CB SER A 1 4.205 -14.967 -7.199 1.00 0.00 C ATOM 6 OG SER A 1 3.207 -15.945 -7.456 1.00 0.00 O ATOM 0 H1 SER A 1 3.806 -16.667 -5.499 1.00 0.00 H new ATOM 0 H2 SER A 1 5.357 -17.264 -5.150 1.00 0.00 H new ATOM 0 H3 SER A 1 4.810 -15.835 -4.412 1.00 0.00 H new ATOM 0 HA SER A 1 5.922 -16.260 -7.067 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.780 -14.136 -6.636 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.579 -14.558 -8.137 1.00 0.00 H new ATOM 0 HG SER A 1 2.472 -15.538 -7.960 1.00 0.00 H new ATOM 14 N VAL A 2 7.517 -14.531 -6.219 1.00 0.00 N ATOM 15 CA VAL A 2 8.452 -13.487 -5.715 1.00 0.00 C ATOM 16 C VAL A 2 9.229 -12.890 -6.889 1.00 0.00 C ATOM 17 O VAL A 2 9.568 -13.575 -7.835 1.00 0.00 O ATOM 18 CB VAL A 2 9.436 -14.110 -4.720 1.00 0.00 C ATOM 19 CG1 VAL A 2 9.879 -13.050 -3.710 1.00 0.00 C ATOM 20 CG2 VAL A 2 8.756 -15.264 -3.979 1.00 0.00 C ATOM 0 H VAL A 2 7.934 -15.225 -6.839 1.00 0.00 H new ATOM 0 HA VAL A 2 7.881 -12.704 -5.216 1.00 0.00 H new ATOM 0 HB VAL A 2 10.305 -14.487 -5.259 1.00 0.00 H new ATOM 0 HG11 VAL A 2 10.579 -13.493 -3.002 1.00 0.00 H new ATOM 0 HG12 VAL A 2 10.365 -12.228 -4.235 1.00 0.00 H new ATOM 0 HG13 VAL A 2 9.009 -12.673 -3.173 1.00 0.00 H new ATOM 0 HG21 VAL A 2 9.458 -15.706 -3.272 1.00 0.00 H new ATOM 0 HG22 VAL A 2 7.886 -14.888 -3.440 1.00 0.00 H new ATOM 0 HG23 VAL A 2 8.439 -16.021 -4.697 1.00 0.00 H new ATOM 30 N SER A 3 9.514 -11.617 -6.839 1.00 0.00 N ATOM 31 CA SER A 3 10.270 -10.976 -7.953 1.00 0.00 C ATOM 32 C SER A 3 11.764 -10.975 -7.622 1.00 0.00 C ATOM 33 O SER A 3 12.204 -10.322 -6.697 1.00 0.00 O ATOM 34 CB SER A 3 9.786 -9.536 -8.132 1.00 0.00 C ATOM 35 OG SER A 3 8.484 -9.547 -8.702 1.00 0.00 O ATOM 0 H SER A 3 9.256 -10.993 -6.075 1.00 0.00 H new ATOM 0 HA SER A 3 10.103 -11.534 -8.875 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.770 -9.023 -7.170 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.473 -8.986 -8.776 1.00 0.00 H new ATOM 0 HG SER A 3 8.169 -8.626 -8.817 1.00 0.00 H new ATOM 41 N GLU A 4 12.548 -11.702 -8.371 1.00 0.00 N ATOM 42 CA GLU A 4 14.012 -11.740 -8.098 1.00 0.00 C ATOM 43 C GLU A 4 14.610 -10.351 -8.330 1.00 0.00 C ATOM 44 O GLU A 4 15.466 -9.903 -7.593 1.00 0.00 O ATOM 45 CB GLU A 4 14.681 -12.743 -9.039 1.00 0.00 C ATOM 46 CG GLU A 4 15.007 -14.027 -8.274 1.00 0.00 C ATOM 47 CD GLU A 4 14.772 -15.236 -9.183 1.00 0.00 C ATOM 48 OE1 GLU A 4 13.781 -15.234 -9.894 1.00 0.00 O ATOM 49 OE2 GLU A 4 15.589 -16.142 -9.153 1.00 0.00 O ATOM 0 H GLU A 4 12.238 -12.270 -9.159 1.00 0.00 H new ATOM 0 HA GLU A 4 14.180 -12.042 -7.064 1.00 0.00 H new ATOM 0 HB2 GLU A 4 14.022 -12.965 -9.878 1.00 0.00 H new ATOM 0 HB3 GLU A 4 15.593 -12.314 -9.455 1.00 0.00 H new ATOM 0 HG2 GLU A 4 16.043 -14.009 -7.936 1.00 0.00 H new ATOM 0 HG3 GLU A 4 14.383 -14.101 -7.384 1.00 0.00 H new ATOM 56 N ILE A 5 14.168 -9.668 -9.349 1.00 0.00 N ATOM 57 CA ILE A 5 14.716 -8.311 -9.627 1.00 0.00 C ATOM 58 C ILE A 5 13.867 -7.259 -8.913 1.00 0.00 C ATOM 59 O ILE A 5 13.627 -6.185 -9.429 1.00 0.00 O ATOM 60 CB ILE A 5 14.691 -8.050 -11.134 1.00 0.00 C ATOM 61 CG1 ILE A 5 15.474 -9.152 -11.852 1.00 0.00 C ATOM 62 CG2 ILE A 5 15.335 -6.694 -11.427 1.00 0.00 C ATOM 63 CD1 ILE A 5 14.656 -9.675 -13.034 1.00 0.00 C ATOM 0 H ILE A 5 13.452 -9.990 -10.000 1.00 0.00 H new ATOM 0 HA ILE A 5 15.742 -8.254 -9.265 1.00 0.00 H new ATOM 0 HB ILE A 5 13.660 -8.046 -11.487 1.00 0.00 H new ATOM 0 HG12 ILE A 5 16.430 -8.764 -12.202 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.694 -9.965 -11.161 1.00 0.00 H new ATOM 0 HG21 ILE A 5 15.318 -6.507 -12.501 1.00 0.00 H new ATOM 0 HG22 ILE A 5 14.780 -5.909 -10.913 1.00 0.00 H new ATOM 0 HG23 ILE A 5 16.367 -6.698 -11.076 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.215 -10.460 -13.544 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.711 -10.079 -12.672 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.459 -8.859 -13.729 1.00 0.00 H new ATOM 75 N GLN A 6 13.413 -7.555 -7.726 1.00 0.00 N ATOM 76 CA GLN A 6 12.584 -6.569 -6.978 1.00 0.00 C ATOM 77 C GLN A 6 13.193 -6.349 -5.593 1.00 0.00 C ATOM 78 O GLN A 6 13.324 -5.230 -5.137 1.00 0.00 O ATOM 79 CB GLN A 6 11.156 -7.101 -6.833 1.00 0.00 C ATOM 80 CG GLN A 6 10.294 -6.062 -6.113 1.00 0.00 C ATOM 81 CD GLN A 6 10.146 -4.821 -6.995 1.00 0.00 C ATOM 82 OE1 GLN A 6 11.073 -4.049 -7.138 1.00 0.00 O ATOM 83 NE2 GLN A 6 9.011 -4.597 -7.599 1.00 0.00 N ATOM 0 H GLN A 6 13.580 -8.437 -7.242 1.00 0.00 H new ATOM 0 HA GLN A 6 12.560 -5.625 -7.522 1.00 0.00 H new ATOM 0 HB2 GLN A 6 10.737 -7.319 -7.815 1.00 0.00 H new ATOM 0 HB3 GLN A 6 11.160 -8.036 -6.273 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.313 -6.481 -5.889 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.751 -5.792 -5.161 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.233 -5.245 -7.479 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.902 -3.774 -8.191 1.00 0.00 H new ATOM 92 N LEU A 7 13.575 -7.401 -4.919 1.00 0.00 N ATOM 93 CA LEU A 7 14.180 -7.225 -3.570 1.00 0.00 C ATOM 94 C LEU A 7 15.571 -6.623 -3.715 1.00 0.00 C ATOM 95 O LEU A 7 16.177 -6.176 -2.762 1.00 0.00 O ATOM 96 CB LEU A 7 14.255 -8.569 -2.847 1.00 0.00 C ATOM 97 CG LEU A 7 12.998 -8.743 -1.994 1.00 0.00 C ATOM 98 CD1 LEU A 7 12.968 -7.669 -0.904 1.00 0.00 C ATOM 99 CD2 LEU A 7 11.759 -8.598 -2.882 1.00 0.00 C ATOM 0 H LEU A 7 13.495 -8.365 -5.242 1.00 0.00 H new ATOM 0 HA LEU A 7 13.558 -6.552 -2.980 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.336 -9.381 -3.569 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.145 -8.610 -2.219 1.00 0.00 H new ATOM 0 HG LEU A 7 13.005 -9.730 -1.532 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.072 -7.793 -0.296 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.851 -7.766 -0.273 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.959 -6.682 -1.366 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.861 -8.722 -2.277 1.00 0.00 H new ATOM 0 HD22 LEU A 7 11.754 -7.609 -3.341 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.779 -9.360 -3.661 1.00 0.00 H new HETATM 111 N NLE A 8 16.055 -6.576 -4.914 1.00 0.00 N HETATM 112 CA NLE A 8 17.385 -5.964 -5.164 1.00 0.00 C HETATM 113 C NLE A 8 17.154 -4.473 -5.375 1.00 0.00 C HETATM 114 O NLE A 8 18.006 -3.647 -5.117 1.00 0.00 O HETATM 115 CB NLE A 8 18.013 -6.574 -6.421 1.00 0.00 C HETATM 116 CG NLE A 8 19.294 -5.812 -6.771 1.00 0.00 C HETATM 117 CD NLE A 8 20.311 -6.776 -7.384 1.00 0.00 C HETATM 118 CE NLE A 8 21.618 -6.713 -6.590 1.00 0.00 C HETATM 0 HG3 NLE A 8 19.071 -5.008 -7.472 1.00 0.00 H new HETATM 0 HG2 NLE A 8 19.710 -5.349 -5.876 1.00 0.00 H new HETATM 0 HE3 NLE A 8 22.015 -5.698 -6.622 1.00 0.00 H new HETATM 0 HE2 NLE A 8 21.429 -6.996 -5.554 1.00 0.00 H new HETATM 0 HE1 NLE A 8 22.343 -7.400 -7.027 1.00 0.00 H new HETATM 0 HD3 NLE A 8 19.916 -7.792 -7.375 1.00 0.00 H new HETATM 0 HD2 NLE A 8 20.493 -6.514 -8.426 1.00 0.00 H new HETATM 0 HB3 NLE A 8 18.238 -7.627 -6.254 1.00 0.00 H new HETATM 0 HB2 NLE A 8 17.310 -6.526 -7.252 1.00 0.00 H new HETATM 0 HA NLE A 8 18.060 -6.142 -4.327 1.00 0.00 H new ATOM 130 N HIS A 9 15.977 -4.136 -5.829 1.00 0.00 N ATOM 131 CA HIS A 9 15.622 -2.712 -6.052 1.00 0.00 C ATOM 132 C HIS A 9 15.352 -2.061 -4.686 1.00 0.00 C ATOM 133 O HIS A 9 15.192 -0.861 -4.577 1.00 0.00 O ATOM 134 CB HIS A 9 14.375 -2.664 -6.967 1.00 0.00 C ATOM 135 CG HIS A 9 13.222 -1.955 -6.300 1.00 0.00 C ATOM 136 ND1 HIS A 9 12.411 -2.309 -5.249 1.00 0.00 N flip ATOM 137 CD2 HIS A 9 12.781 -0.709 -6.716 1.00 0.00 C flip ATOM 138 CE1 HIS A 9 11.482 -1.299 -5.015 1.00 0.00 C flip ATOM 139 NE2 HIS A 9 11.749 -0.360 -5.927 1.00 0.00 N flip ATOM 0 H HIS A 9 15.238 -4.801 -6.057 1.00 0.00 H new ATOM 0 HA HIS A 9 16.429 -2.164 -6.538 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.626 -2.155 -7.898 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.076 -3.679 -7.229 1.00 0.00 H new ATOM 0 HD1 HIS A 9 12.479 -3.179 -4.721 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.191 -0.124 -7.526 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.711 -1.279 -4.259 1.00 0.00 H new ATOM 147 N ASN A 10 15.299 -2.853 -3.645 1.00 0.00 N ATOM 148 CA ASN A 10 15.039 -2.299 -2.288 1.00 0.00 C ATOM 149 C ASN A 10 16.175 -1.352 -1.900 1.00 0.00 C ATOM 150 O ASN A 10 16.022 -0.498 -1.050 1.00 0.00 O ATOM 151 CB ASN A 10 14.972 -3.446 -1.276 1.00 0.00 C ATOM 152 CG ASN A 10 13.606 -4.132 -1.359 1.00 0.00 C ATOM 153 OD1 ASN A 10 13.089 -4.399 -2.527 1.00 0.00 O flip ATOM 154 ND2 ASN A 10 13.003 -4.431 -0.347 1.00 0.00 N flip ATOM 0 H ASN A 10 15.426 -3.864 -3.680 1.00 0.00 H new ATOM 0 HA ASN A 10 14.094 -1.756 -2.291 1.00 0.00 H new ATOM 0 HB2 ASN A 10 15.764 -4.167 -1.477 1.00 0.00 H new ATOM 0 HB3 ASN A 10 15.137 -3.064 -0.268 1.00 0.00 H new ATOM 0 HD21 ASN A 10 13.406 -4.223 0.567 1.00 0.00 H new ATOM 0 HD22 ASN A 10 12.094 -4.890 -0.412 1.00 0.00 H new ATOM 161 N LEU A 11 17.316 -1.498 -2.514 1.00 0.00 N ATOM 162 CA LEU A 11 18.461 -0.608 -2.179 1.00 0.00 C ATOM 163 C LEU A 11 18.354 0.683 -2.992 1.00 0.00 C ATOM 164 O LEU A 11 17.779 1.659 -2.552 1.00 0.00 O ATOM 165 CB LEU A 11 19.774 -1.319 -2.513 1.00 0.00 C ATOM 166 CG LEU A 11 20.472 -1.736 -1.218 1.00 0.00 C ATOM 167 CD1 LEU A 11 19.494 -2.522 -0.343 1.00 0.00 C ATOM 168 CD2 LEU A 11 21.679 -2.617 -1.550 1.00 0.00 C ATOM 0 H LEU A 11 17.505 -2.196 -3.234 1.00 0.00 H new ATOM 0 HA LEU A 11 18.440 -0.370 -1.116 1.00 0.00 H new ATOM 0 HB2 LEU A 11 19.578 -2.195 -3.132 1.00 0.00 H new ATOM 0 HB3 LEU A 11 20.421 -0.659 -3.091 1.00 0.00 H new ATOM 0 HG LEU A 11 20.806 -0.847 -0.683 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.991 -2.820 0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 11 18.633 -1.896 -0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 11 19.160 -3.411 -0.878 1.00 0.00 H new ATOM 0 HD21 LEU A 11 22.177 -2.915 -0.627 1.00 0.00 H new ATOM 0 HD22 LEU A 11 21.344 -3.506 -2.085 1.00 0.00 H new ATOM 0 HD23 LEU A 11 22.376 -2.059 -2.175 1.00 0.00 H new ATOM 180 N GLY A 12 18.898 0.695 -4.178 1.00 0.00 N ATOM 181 CA GLY A 12 18.822 1.922 -5.020 1.00 0.00 C ATOM 182 C GLY A 12 20.053 2.794 -4.773 1.00 0.00 C ATOM 183 O GLY A 12 20.468 3.552 -5.627 1.00 0.00 O ATOM 0 H GLY A 12 19.392 -0.092 -4.600 1.00 0.00 H new ATOM 0 HA2 GLY A 12 18.764 1.649 -6.074 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.916 2.480 -4.785 1.00 0.00 H new HETATM 187 N ORN A 13 20.641 2.697 -3.612 1.00 0.00 N HETATM 188 CA ORN A 13 21.844 3.527 -3.318 1.00 0.00 C HETATM 189 CB ORN A 13 22.938 3.217 -4.341 1.00 0.00 C HETATM 190 CG ORN A 13 24.069 2.447 -3.658 1.00 0.00 C HETATM 191 CD ORN A 13 25.298 2.428 -4.569 1.00 0.00 C HETATM 192 NE ORN A 13 26.180 3.580 -4.234 1.00 0.00 N HETATM 193 C ORN A 13 21.465 5.008 -3.401 1.00 0.00 C HETATM 194 O ORN A 13 20.990 5.480 -4.415 1.00 0.00 O HETATM 0 HG3 ORN A 13 24.317 2.914 -2.705 1.00 0.00 H new HETATM 0 HG2 ORN A 13 23.749 1.428 -3.440 1.00 0.00 H new HETATM 0 HD3 ORN A 13 25.842 1.491 -4.445 1.00 0.00 H new HETATM 0 HD2 ORN A 13 24.991 2.483 -5.613 1.00 0.00 H new HETATM 0 HB3 ORN A 13 22.527 2.629 -5.162 1.00 0.00 H new HETATM 0 HB2 ORN A 13 23.321 4.142 -4.772 1.00 0.00 H new HETATM 0 HA ORN A 13 22.213 3.301 -2.318 1.00 0.00 H new ATOM 204 N HIS A 14 21.662 5.743 -2.340 1.00 0.00 N ATOM 205 CA HIS A 14 21.301 7.189 -2.358 1.00 0.00 C ATOM 206 C HIS A 14 22.501 8.032 -1.896 1.00 0.00 C ATOM 207 O HIS A 14 23.570 7.960 -2.470 1.00 0.00 O ATOM 208 CB HIS A 14 20.110 7.412 -1.426 1.00 0.00 C ATOM 209 CG HIS A 14 18.934 6.613 -1.915 1.00 0.00 C ATOM 210 ND1 HIS A 14 18.390 6.792 -3.177 1.00 0.00 N ATOM 211 CD2 HIS A 14 18.187 5.625 -1.322 1.00 0.00 C ATOM 212 CE1 HIS A 14 17.363 5.931 -3.302 1.00 0.00 C ATOM 213 NE2 HIS A 14 17.196 5.196 -2.200 1.00 0.00 N ATOM 0 H HIS A 14 22.057 5.405 -1.462 1.00 0.00 H new ATOM 0 HA HIS A 14 21.034 7.492 -3.370 1.00 0.00 H new ATOM 0 HB2 HIS A 14 20.369 7.114 -0.410 1.00 0.00 H new ATOM 0 HB3 HIS A 14 19.855 8.471 -1.392 1.00 0.00 H new ATOM 0 HD2 HIS A 14 18.345 5.239 -0.326 1.00 0.00 H new ATOM 0 HE1 HIS A 14 16.749 5.845 -4.186 1.00 0.00 H new ATOM 0 HE2 HIS A 14 16.493 4.475 -2.037 1.00 0.00 H new ATOM 221 N LEU A 15 22.344 8.830 -0.865 1.00 0.00 N ATOM 222 CA LEU A 15 23.487 9.659 -0.388 1.00 0.00 C ATOM 223 C LEU A 15 24.318 8.847 0.600 1.00 0.00 C ATOM 224 O LEU A 15 25.135 9.375 1.329 1.00 0.00 O ATOM 225 CB LEU A 15 22.951 10.914 0.309 1.00 0.00 C ATOM 226 CG LEU A 15 23.087 12.121 -0.619 1.00 0.00 C ATOM 227 CD1 LEU A 15 24.565 12.372 -0.918 1.00 0.00 C ATOM 228 CD2 LEU A 15 22.341 11.845 -1.926 1.00 0.00 C ATOM 0 H LEU A 15 21.477 8.940 -0.339 1.00 0.00 H new ATOM 0 HA LEU A 15 24.107 9.951 -1.236 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.906 10.770 0.583 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.501 11.091 1.233 1.00 0.00 H new ATOM 0 HG LEU A 15 22.661 13.000 -0.136 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.661 13.233 -1.580 1.00 0.00 H new ATOM 0 HD12 LEU A 15 25.096 12.569 0.013 1.00 0.00 H new ATOM 0 HD13 LEU A 15 24.993 11.493 -1.401 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.437 12.705 -2.589 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.767 10.965 -2.409 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.287 11.668 -1.713 1.00 0.00 H new ATOM 240 N ASN A 16 24.111 7.564 0.630 1.00 0.00 N ATOM 241 CA ASN A 16 24.880 6.701 1.571 1.00 0.00 C ATOM 242 C ASN A 16 26.134 6.168 0.874 1.00 0.00 C ATOM 243 O ASN A 16 26.918 5.446 1.458 1.00 0.00 O ATOM 244 CB ASN A 16 24.004 5.525 2.007 1.00 0.00 C ATOM 245 CG ASN A 16 23.659 4.669 0.787 1.00 0.00 C ATOM 246 OD1 ASN A 16 23.909 5.061 -0.335 1.00 0.00 O ATOM 247 ND2 ASN A 16 23.091 3.506 0.959 1.00 0.00 N ATOM 0 H ASN A 16 23.440 7.071 0.042 1.00 0.00 H new ATOM 0 HA ASN A 16 25.173 7.286 2.443 1.00 0.00 H new ATOM 0 HB2 ASN A 16 24.527 4.924 2.751 1.00 0.00 H new ATOM 0 HB3 ASN A 16 23.092 5.892 2.478 1.00 0.00 H new ATOM 0 HD21 ASN A 16 22.858 2.928 0.152 1.00 0.00 H new ATOM 0 HD22 ASN A 16 22.880 3.176 1.901 1.00 0.00 H new ATOM 254 N GLU A 17 26.329 6.507 -0.370 1.00 0.00 N ATOM 255 CA GLU A 17 27.530 6.006 -1.095 1.00 0.00 C ATOM 256 C GLU A 17 28.656 7.040 -1.020 1.00 0.00 C ATOM 257 O GLU A 17 29.822 6.702 -1.078 1.00 0.00 O ATOM 258 CB GLU A 17 27.172 5.756 -2.560 1.00 0.00 C ATOM 259 CG GLU A 17 28.054 4.637 -3.117 1.00 0.00 C ATOM 260 CD GLU A 17 27.189 3.414 -3.424 1.00 0.00 C ATOM 261 OE1 GLU A 17 27.430 2.330 -2.931 1.00 0.00 O ATOM 0 H GLU A 17 25.710 7.108 -0.915 1.00 0.00 H new ATOM 0 HA GLU A 17 27.864 5.077 -0.632 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.121 5.482 -2.647 1.00 0.00 H new ATOM 0 HB3 GLU A 17 27.313 6.668 -3.141 1.00 0.00 H new ATOM 0 HG2 GLU A 17 28.561 4.974 -4.021 1.00 0.00 H new ATOM 0 HG3 GLU A 17 28.829 4.376 -2.396 1.00 0.00 H new HETATM 268 N NLE A 18 28.322 8.296 -0.904 1.00 0.00 N HETATM 269 CA NLE A 18 29.384 9.340 -0.838 1.00 0.00 C HETATM 270 C NLE A 18 29.752 9.617 0.618 1.00 0.00 C HETATM 271 O NLE A 18 30.448 10.564 0.927 1.00 0.00 O HETATM 272 CB NLE A 18 28.884 10.624 -1.502 1.00 0.00 C HETATM 273 CG NLE A 18 29.818 10.995 -2.655 1.00 0.00 C HETATM 274 CD NLE A 18 29.001 11.584 -3.806 1.00 0.00 C HETATM 275 CE NLE A 18 29.489 13.001 -4.106 1.00 0.00 C HETATM 0 HG3 NLE A 18 30.562 11.717 -2.317 1.00 0.00 H new HETATM 0 HG2 NLE A 18 30.361 10.113 -2.995 1.00 0.00 H new HETATM 0 HE3 NLE A 18 29.367 13.623 -3.219 1.00 0.00 H new HETATM 0 HE2 NLE A 18 30.542 12.971 -4.387 1.00 0.00 H new HETATM 0 HE1 NLE A 18 28.907 13.420 -4.926 1.00 0.00 H new HETATM 0 HD3 NLE A 18 29.100 10.959 -4.693 1.00 0.00 H new HETATM 0 HD2 NLE A 18 27.943 11.600 -3.544 1.00 0.00 H new HETATM 0 HB3 NLE A 18 27.869 10.484 -1.872 1.00 0.00 H new HETATM 0 HB2 NLE A 18 28.848 11.434 -0.773 1.00 0.00 H new HETATM 0 HA NLE A 18 30.269 8.985 -1.365 1.00 0.00 H new ATOM 287 N GLU A 19 29.297 8.790 1.510 1.00 0.00 N ATOM 288 CA GLU A 19 29.621 8.984 2.953 1.00 0.00 C ATOM 289 C GLU A 19 30.794 8.072 3.316 1.00 0.00 C ATOM 290 O GLU A 19 31.606 8.381 4.165 1.00 0.00 O ATOM 291 CB GLU A 19 28.403 8.615 3.804 1.00 0.00 C ATOM 292 CG GLU A 19 27.996 9.817 4.658 1.00 0.00 C ATOM 293 CD GLU A 19 27.230 9.331 5.889 1.00 0.00 C ATOM 294 OE1 GLU A 19 26.900 8.157 5.931 1.00 0.00 O ATOM 295 OE2 GLU A 19 26.986 10.140 6.769 1.00 0.00 O ATOM 0 H GLU A 19 28.710 7.981 1.304 1.00 0.00 H new ATOM 0 HA GLU A 19 29.886 10.025 3.140 1.00 0.00 H new ATOM 0 HB2 GLU A 19 27.575 8.314 3.162 1.00 0.00 H new ATOM 0 HB3 GLU A 19 28.637 7.763 4.443 1.00 0.00 H new ATOM 0 HG2 GLU A 19 28.881 10.376 4.964 1.00 0.00 H new ATOM 0 HG3 GLU A 19 27.375 10.497 4.075 1.00 0.00 H new ATOM 302 N ARG A 20 30.880 6.948 2.663 1.00 0.00 N ATOM 303 CA ARG A 20 31.987 5.988 2.934 1.00 0.00 C ATOM 304 C ARG A 20 33.230 6.418 2.172 1.00 0.00 C ATOM 305 O ARG A 20 34.312 6.362 2.692 1.00 0.00 O ATOM 306 CB ARG A 20 31.557 4.595 2.477 1.00 0.00 C ATOM 307 CG ARG A 20 31.305 4.607 0.967 1.00 0.00 C ATOM 308 CD ARG A 20 30.512 3.359 0.572 1.00 0.00 C ATOM 309 NE ARG A 20 29.193 3.369 1.265 1.00 0.00 N ATOM 310 CZ ARG A 20 28.799 2.320 1.934 1.00 0.00 C ATOM 311 NH1 ARG A 20 28.734 1.158 1.345 1.00 0.00 N ATOM 312 NH2 ARG A 20 28.470 2.434 3.191 1.00 0.00 N ATOM 0 H ARG A 20 30.222 6.649 1.943 1.00 0.00 H new ATOM 0 HA ARG A 20 32.211 5.971 4.001 1.00 0.00 H new ATOM 0 HB2 ARG A 20 32.330 3.866 2.722 1.00 0.00 H new ATOM 0 HB3 ARG A 20 30.653 4.291 3.005 1.00 0.00 H new ATOM 0 HG2 ARG A 20 30.754 5.505 0.687 1.00 0.00 H new ATOM 0 HG3 ARG A 20 32.253 4.634 0.430 1.00 0.00 H new ATOM 0 HD2 ARG A 20 30.367 3.334 -0.508 1.00 0.00 H new ATOM 0 HD3 ARG A 20 31.069 2.461 0.840 1.00 0.00 H new ATOM 0 HE ARG A 20 28.598 4.196 1.217 1.00 0.00 H new ATOM 0 HH11 ARG A 20 28.991 1.069 0.362 1.00 0.00 H new ATOM 0 HH12 ARG A 20 28.426 0.338 1.868 1.00 0.00 H new ATOM 0 HH21 ARG A 20 28.521 3.343 3.651 1.00 0.00 H new ATOM 0 HH22 ARG A 20 28.162 1.614 3.714 1.00 0.00 H new ATOM 326 N VAL A 21 33.112 6.886 0.961 1.00 0.00 N ATOM 327 CA VAL A 21 34.350 7.329 0.255 1.00 0.00 C ATOM 328 C VAL A 21 35.177 8.146 1.243 1.00 0.00 C ATOM 329 O VAL A 21 36.391 8.179 1.194 1.00 0.00 O ATOM 330 CB VAL A 21 33.994 8.169 -0.973 1.00 0.00 C ATOM 331 CG1 VAL A 21 33.558 7.247 -2.113 1.00 0.00 C ATOM 332 CG2 VAL A 21 32.847 9.121 -0.623 1.00 0.00 C ATOM 0 H VAL A 21 32.240 6.980 0.440 1.00 0.00 H new ATOM 0 HA VAL A 21 34.919 6.467 -0.093 1.00 0.00 H new ATOM 0 HB VAL A 21 34.865 8.745 -1.284 1.00 0.00 H new ATOM 0 HG11 VAL A 21 33.304 7.845 -2.988 1.00 0.00 H new ATOM 0 HG12 VAL A 21 34.372 6.567 -2.362 1.00 0.00 H new ATOM 0 HG13 VAL A 21 32.686 6.671 -1.802 1.00 0.00 H new ATOM 0 HG21 VAL A 21 32.592 9.720 -1.497 1.00 0.00 H new ATOM 0 HG22 VAL A 21 31.976 8.543 -0.313 1.00 0.00 H new ATOM 0 HG23 VAL A 21 33.155 9.778 0.190 1.00 0.00 H new ATOM 342 N GLU A 22 34.510 8.743 2.188 1.00 0.00 N ATOM 343 CA GLU A 22 35.214 9.492 3.248 1.00 0.00 C ATOM 344 C GLU A 22 35.907 8.478 4.132 1.00 0.00 C ATOM 345 O GLU A 22 37.116 8.365 4.191 1.00 0.00 O ATOM 346 CB GLU A 22 34.172 10.233 4.113 1.00 0.00 C ATOM 347 CG GLU A 22 34.593 10.230 5.601 1.00 0.00 C ATOM 348 CD GLU A 22 34.127 11.523 6.275 1.00 0.00 C ATOM 349 OE1 GLU A 22 34.450 12.583 5.764 1.00 0.00 O ATOM 350 OE2 GLU A 22 33.458 11.430 7.291 1.00 0.00 O ATOM 0 H GLU A 22 33.493 8.740 2.267 1.00 0.00 H new ATOM 0 HA GLU A 22 35.919 10.201 2.814 1.00 0.00 H new ATOM 0 HB2 GLU A 22 34.065 11.260 3.762 1.00 0.00 H new ATOM 0 HB3 GLU A 22 33.198 9.756 4.005 1.00 0.00 H new ATOM 0 HG2 GLU A 22 34.160 9.368 6.109 1.00 0.00 H new ATOM 0 HG3 GLU A 22 35.676 10.137 5.682 1.00 0.00 H new ATOM 357 N TRP A 23 35.097 7.776 4.854 1.00 0.00 N ATOM 358 CA TRP A 23 35.590 6.780 5.805 1.00 0.00 C ATOM 359 C TRP A 23 36.363 5.710 5.060 1.00 0.00 C ATOM 360 O TRP A 23 37.525 5.480 5.330 1.00 0.00 O ATOM 361 CB TRP A 23 34.367 6.236 6.576 1.00 0.00 C ATOM 362 CG TRP A 23 33.898 4.884 6.112 1.00 0.00 C ATOM 363 CD1 TRP A 23 32.641 4.596 5.726 1.00 0.00 C ATOM 364 CD2 TRP A 23 34.631 3.642 6.035 1.00 0.00 C ATOM 365 NE1 TRP A 23 32.555 3.245 5.430 1.00 0.00 N ATOM 366 CE2 TRP A 23 33.768 2.614 5.608 1.00 0.00 C ATOM 367 CE3 TRP A 23 35.948 3.335 6.294 1.00 0.00 C ATOM 368 CZ2 TRP A 23 34.221 1.301 5.456 1.00 0.00 C ATOM 369 CZ3 TRP A 23 36.428 2.024 6.143 1.00 0.00 C ATOM 370 CH2 TRP A 23 35.559 1.003 5.729 1.00 0.00 C ATOM 0 H TRP A 23 34.081 7.860 4.818 1.00 0.00 H new ATOM 0 HA TRP A 23 36.286 7.204 6.528 1.00 0.00 H new ATOM 0 HB2 TRP A 23 34.616 6.178 7.636 1.00 0.00 H new ATOM 0 HB3 TRP A 23 33.546 6.946 6.480 1.00 0.00 H new ATOM 0 HD1 TRP A 23 31.829 5.305 5.658 1.00 0.00 H new ATOM 0 HE1 TRP A 23 31.703 2.777 5.120 1.00 0.00 H new ATOM 0 HE3 TRP A 23 36.622 4.114 6.618 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 33.544 0.525 5.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 37.465 1.802 6.345 1.00 0.00 H new ATOM 0 HH2 TRP A 23 35.922 -0.008 5.622 1.00 0.00 H new ATOM 381 N LEU A 24 35.732 5.048 4.143 1.00 0.00 N ATOM 382 CA LEU A 24 36.409 3.971 3.377 1.00 0.00 C ATOM 383 C LEU A 24 37.883 4.320 3.153 1.00 0.00 C ATOM 384 O LEU A 24 38.765 3.532 3.428 1.00 0.00 O ATOM 385 CB LEU A 24 35.717 3.825 2.028 1.00 0.00 C ATOM 386 CG LEU A 24 35.204 2.394 1.838 1.00 0.00 C ATOM 387 CD1 LEU A 24 36.243 1.391 2.338 1.00 0.00 C ATOM 388 CD2 LEU A 24 33.909 2.221 2.630 1.00 0.00 C ATOM 0 H LEU A 24 34.758 5.208 3.885 1.00 0.00 H new ATOM 0 HA LEU A 24 36.352 3.038 3.938 1.00 0.00 H new ATOM 0 HB2 LEU A 24 34.886 4.527 1.962 1.00 0.00 H new ATOM 0 HB3 LEU A 24 36.412 4.077 1.227 1.00 0.00 H new ATOM 0 HG LEU A 24 35.021 2.214 0.779 1.00 0.00 H new ATOM 0 HD11 LEU A 24 35.867 0.377 2.198 1.00 0.00 H new ATOM 0 HD12 LEU A 24 37.169 1.516 1.776 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.435 1.563 3.397 1.00 0.00 H new ATOM 0 HD21 LEU A 24 33.536 1.205 2.501 1.00 0.00 H new ATOM 0 HD22 LEU A 24 34.102 2.405 3.687 1.00 0.00 H new ATOM 0 HD23 LEU A 24 33.164 2.930 2.268 1.00 0.00 H new ATOM 400 N ARG A 25 38.158 5.498 2.663 1.00 0.00 N ATOM 401 CA ARG A 25 39.575 5.892 2.435 1.00 0.00 C ATOM 402 C ARG A 25 40.380 5.612 3.704 1.00 0.00 C ATOM 403 O ARG A 25 41.329 4.853 3.696 1.00 0.00 O ATOM 404 CB ARG A 25 39.644 7.384 2.104 1.00 0.00 C ATOM 405 CG ARG A 25 41.103 7.797 1.905 1.00 0.00 C ATOM 406 CD ARG A 25 41.294 9.238 2.379 1.00 0.00 C ATOM 407 NE ARG A 25 41.678 10.094 1.222 1.00 0.00 N ATOM 408 CZ ARG A 25 42.901 10.537 1.115 1.00 0.00 C ATOM 409 NH1 ARG A 25 43.382 11.350 2.015 1.00 0.00 N ATOM 410 NH2 ARG A 25 43.644 10.166 0.108 1.00 0.00 N ATOM 0 H ARG A 25 37.464 6.202 2.412 1.00 0.00 H new ATOM 0 HA ARG A 25 39.987 5.320 1.604 1.00 0.00 H new ATOM 0 HB2 ARG A 25 39.070 7.594 1.202 1.00 0.00 H new ATOM 0 HB3 ARG A 25 39.197 7.967 2.909 1.00 0.00 H new ATOM 0 HG2 ARG A 25 41.760 7.129 2.462 1.00 0.00 H new ATOM 0 HG3 ARG A 25 41.377 7.709 0.854 1.00 0.00 H new ATOM 0 HD2 ARG A 25 40.374 9.609 2.830 1.00 0.00 H new ATOM 0 HD3 ARG A 25 42.065 9.280 3.148 1.00 0.00 H new ATOM 0 HE ARG A 25 40.985 10.334 0.513 1.00 0.00 H new ATOM 0 HH11 ARG A 25 42.802 11.640 2.803 1.00 0.00 H new ATOM 0 HH12 ARG A 25 44.338 11.696 1.931 1.00 0.00 H new ATOM 0 HH21 ARG A 25 43.269 9.530 -0.595 1.00 0.00 H new ATOM 0 HH22 ARG A 25 44.600 10.512 0.025 1.00 0.00 H new ATOM 424 N LYS A 26 39.999 6.211 4.799 1.00 0.00 N ATOM 425 CA LYS A 26 40.729 5.973 6.074 1.00 0.00 C ATOM 426 C LYS A 26 40.314 4.610 6.634 1.00 0.00 C ATOM 427 O LYS A 26 39.732 3.802 5.938 1.00 0.00 O ATOM 428 CB LYS A 26 40.374 7.077 7.075 1.00 0.00 C ATOM 429 CG LYS A 26 41.276 8.290 6.836 1.00 0.00 C ATOM 430 CD LYS A 26 40.577 9.270 5.892 1.00 0.00 C ATOM 431 CE LYS A 26 40.908 10.704 6.308 1.00 0.00 C ATOM 432 NZ LYS A 26 39.733 11.582 6.043 1.00 0.00 N ATOM 0 H LYS A 26 39.212 6.856 4.865 1.00 0.00 H new ATOM 0 HA LYS A 26 41.805 5.984 5.898 1.00 0.00 H new ATOM 0 HB2 LYS A 26 39.327 7.361 6.964 1.00 0.00 H new ATOM 0 HB3 LYS A 26 40.499 6.712 8.095 1.00 0.00 H new ATOM 0 HG2 LYS A 26 41.502 8.780 7.783 1.00 0.00 H new ATOM 0 HG3 LYS A 26 42.226 7.971 6.407 1.00 0.00 H new ATOM 0 HD2 LYS A 26 40.899 9.095 4.865 1.00 0.00 H new ATOM 0 HD3 LYS A 26 39.499 9.112 5.920 1.00 0.00 H new ATOM 0 HE2 LYS A 26 41.168 10.736 7.366 1.00 0.00 H new ATOM 0 HE3 LYS A 26 41.776 11.063 5.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 39.958 12.557 6.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 39.505 11.559 5.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 38.916 11.243 6.589 1.00 0.00 H new ATOM 446 N LYS A 27 40.608 4.341 7.878 1.00 0.00 N ATOM 447 CA LYS A 27 40.225 3.023 8.461 1.00 0.00 C ATOM 448 C LYS A 27 40.927 1.909 7.684 1.00 0.00 C ATOM 449 O LYS A 27 42.017 1.495 8.027 1.00 0.00 O ATOM 450 CB LYS A 27 38.707 2.846 8.365 1.00 0.00 C ATOM 451 CG LYS A 27 38.326 1.411 8.738 1.00 0.00 C ATOM 452 CD LYS A 27 38.765 1.125 10.176 1.00 0.00 C ATOM 453 CE LYS A 27 37.911 -0.001 10.758 1.00 0.00 C ATOM 454 NZ LYS A 27 38.646 -1.292 10.644 1.00 0.00 N ATOM 0 H LYS A 27 41.095 4.974 8.513 1.00 0.00 H new ATOM 0 HA LYS A 27 40.525 2.980 9.508 1.00 0.00 H new ATOM 0 HB2 LYS A 27 38.207 3.549 9.031 1.00 0.00 H new ATOM 0 HB3 LYS A 27 38.369 3.070 7.353 1.00 0.00 H new ATOM 0 HG2 LYS A 27 37.249 1.272 8.641 1.00 0.00 H new ATOM 0 HG3 LYS A 27 38.801 0.708 8.054 1.00 0.00 H new ATOM 0 HD2 LYS A 27 39.818 0.844 10.197 1.00 0.00 H new ATOM 0 HD3 LYS A 27 38.663 2.024 10.784 1.00 0.00 H new ATOM 0 HE2 LYS A 27 37.679 0.207 11.803 1.00 0.00 H new ATOM 0 HE3 LYS A 27 36.961 -0.063 10.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 38.065 -2.058 11.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 38.845 -1.491 9.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 39.541 -1.229 11.170 1.00 0.00 H new ATOM 468 N LEU A 28 40.320 1.422 6.636 1.00 0.00 N ATOM 469 CA LEU A 28 40.968 0.341 5.843 1.00 0.00 C ATOM 470 C LEU A 28 42.433 0.710 5.604 1.00 0.00 C ATOM 471 O LEU A 28 43.326 -0.090 5.800 1.00 0.00 O ATOM 472 CB LEU A 28 40.253 0.190 4.498 1.00 0.00 C ATOM 473 CG LEU A 28 39.413 -1.088 4.505 1.00 0.00 C ATOM 474 CD1 LEU A 28 38.578 -1.155 3.225 1.00 0.00 C ATOM 475 CD2 LEU A 28 40.337 -2.306 4.574 1.00 0.00 C ATOM 0 H LEU A 28 39.407 1.725 6.296 1.00 0.00 H new ATOM 0 HA LEU A 28 40.908 -0.601 6.388 1.00 0.00 H new ATOM 0 HB2 LEU A 28 39.616 1.055 4.314 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.982 0.154 3.689 1.00 0.00 H new ATOM 0 HG LEU A 28 38.752 -1.084 5.372 1.00 0.00 H new ATOM 0 HD11 LEU A 28 37.979 -2.066 3.229 1.00 0.00 H new ATOM 0 HD12 LEU A 28 37.920 -0.288 3.174 1.00 0.00 H new ATOM 0 HD13 LEU A 28 39.240 -1.160 2.359 1.00 0.00 H new ATOM 0 HD21 LEU A 28 39.738 -3.217 4.579 1.00 0.00 H new ATOM 0 HD22 LEU A 28 40.998 -2.311 3.707 1.00 0.00 H new ATOM 0 HD23 LEU A 28 40.934 -2.259 5.485 1.00 0.00 H new ATOM 487 N GLN A 29 42.686 1.920 5.186 1.00 0.00 N ATOM 488 CA GLN A 29 44.092 2.345 4.939 1.00 0.00 C ATOM 489 C GLN A 29 44.965 1.904 6.115 1.00 0.00 C ATOM 490 O GLN A 29 44.967 2.519 7.163 1.00 0.00 O ATOM 491 CB GLN A 29 44.148 3.868 4.804 1.00 0.00 C ATOM 492 CG GLN A 29 45.073 4.246 3.646 1.00 0.00 C ATOM 493 CD GLN A 29 46.390 4.792 4.203 1.00 0.00 C ATOM 494 OE1 GLN A 29 47.330 4.050 4.406 1.00 0.00 O ATOM 495 NE2 GLN A 29 46.497 6.067 4.461 1.00 0.00 N ATOM 0 H GLN A 29 41.979 2.633 5.005 1.00 0.00 H new ATOM 0 HA GLN A 29 44.458 1.887 4.020 1.00 0.00 H new ATOM 0 HB2 GLN A 29 43.148 4.265 4.629 1.00 0.00 H new ATOM 0 HB3 GLN A 29 44.509 4.313 5.731 1.00 0.00 H new ATOM 0 HG2 GLN A 29 45.264 3.375 3.020 1.00 0.00 H new ATOM 0 HG3 GLN A 29 44.595 4.994 3.014 1.00 0.00 H new ATOM 0 HE21 GLN A 29 45.707 6.690 4.290 1.00 0.00 H new ATOM 0 HE22 GLN A 29 47.370 6.441 4.833 1.00 0.00 H new ATOM 504 N ASP A 30 45.705 0.843 5.952 1.00 0.00 N ATOM 505 CA ASP A 30 46.575 0.366 7.063 1.00 0.00 C ATOM 506 C ASP A 30 47.312 -0.900 6.622 1.00 0.00 C ATOM 507 O ASP A 30 48.470 -1.094 6.934 1.00 0.00 O ATOM 508 CB ASP A 30 45.711 0.058 8.288 1.00 0.00 C ATOM 509 CG ASP A 30 46.532 0.286 9.559 1.00 0.00 C ATOM 510 OD1 ASP A 30 47.546 0.957 9.473 1.00 0.00 O ATOM 511 OD2 ASP A 30 46.131 -0.216 10.597 1.00 0.00 O ATOM 0 H ASP A 30 45.745 0.286 5.098 1.00 0.00 H new ATOM 0 HA ASP A 30 47.301 1.138 7.318 1.00 0.00 H new ATOM 0 HB2 ASP A 30 44.827 0.696 8.293 1.00 0.00 H new ATOM 0 HB3 ASP A 30 45.359 -0.973 8.249 1.00 0.00 H new ATOM 516 N VAL A 31 46.647 -1.760 5.899 1.00 0.00 N ATOM 517 CA VAL A 31 47.299 -3.018 5.428 1.00 0.00 C ATOM 518 C VAL A 31 48.168 -3.612 6.540 1.00 0.00 C ATOM 519 O VAL A 31 49.121 -4.319 6.278 1.00 0.00 O ATOM 520 CB VAL A 31 48.172 -2.713 4.209 1.00 0.00 C ATOM 521 CG1 VAL A 31 47.325 -2.036 3.131 1.00 0.00 C ATOM 522 CG2 VAL A 31 49.313 -1.779 4.619 1.00 0.00 C ATOM 0 H VAL A 31 45.675 -1.645 5.612 1.00 0.00 H new ATOM 0 HA VAL A 31 46.527 -3.738 5.158 1.00 0.00 H new ATOM 0 HB VAL A 31 48.585 -3.643 3.817 1.00 0.00 H new ATOM 0 HG11 VAL A 31 47.947 -1.819 2.263 1.00 0.00 H new ATOM 0 HG12 VAL A 31 46.511 -2.699 2.838 1.00 0.00 H new ATOM 0 HG13 VAL A 31 46.912 -1.107 3.523 1.00 0.00 H new ATOM 0 HG21 VAL A 31 49.935 -1.562 3.751 1.00 0.00 H new ATOM 0 HG22 VAL A 31 48.900 -0.850 5.011 1.00 0.00 H new ATOM 0 HG23 VAL A 31 49.918 -2.260 5.388 1.00 0.00 H new ATOM 532 N HIS A 32 47.840 -3.341 7.777 1.00 0.00 N ATOM 533 CA HIS A 32 48.639 -3.895 8.913 1.00 0.00 C ATOM 534 C HIS A 32 50.131 -3.870 8.567 1.00 0.00 C ATOM 535 O HIS A 32 50.826 -4.858 8.701 1.00 0.00 O ATOM 536 CB HIS A 32 48.207 -5.338 9.205 1.00 0.00 C ATOM 537 CG HIS A 32 47.597 -5.956 7.975 1.00 0.00 C ATOM 538 ND1 HIS A 32 46.436 -5.689 7.293 1.00 0.00 N flip ATOM 539 CD2 HIS A 32 48.203 -7.000 7.292 1.00 0.00 C flip ATOM 540 CE1 HIS A 32 46.320 -6.550 6.207 1.00 0.00 C flip ATOM 541 NE2 HIS A 32 47.411 -7.319 6.252 1.00 0.00 N flip ATOM 0 H HIS A 32 47.050 -2.757 8.051 1.00 0.00 H new ATOM 0 HA HIS A 32 48.463 -3.280 9.796 1.00 0.00 H new ATOM 0 HB2 HIS A 32 49.067 -5.925 9.528 1.00 0.00 H new ATOM 0 HB3 HIS A 32 47.487 -5.351 10.023 1.00 0.00 H new ATOM 0 HD2 HIS A 32 49.140 -7.471 7.548 1.00 0.00 H new ATOM 0 HE1 HIS A 32 45.520 -6.588 5.483 1.00 0.00 H new ATOM 0 HE2 HIS A 32 47.619 -8.058 5.580 1.00 0.00 H new ATOM 549 N ASN A 33 50.629 -2.748 8.125 1.00 0.00 N ATOM 550 CA ASN A 33 52.075 -2.661 7.774 1.00 0.00 C ATOM 551 C ASN A 33 52.864 -2.172 8.990 1.00 0.00 C ATOM 552 O ASN A 33 53.875 -1.511 8.861 1.00 0.00 O ATOM 553 CB ASN A 33 52.259 -1.674 6.619 1.00 0.00 C ATOM 554 CG ASN A 33 51.904 -0.263 7.093 1.00 0.00 C ATOM 555 OD1 ASN A 33 50.880 0.351 6.566 1.00 0.00 O flip ATOM 556 ND2 ASN A 33 52.565 0.286 7.952 1.00 0.00 N flip ATOM 0 H ASN A 33 50.097 -1.888 7.992 1.00 0.00 H new ATOM 0 HA ASN A 33 52.438 -3.644 7.475 1.00 0.00 H new ATOM 0 HB2 ASN A 33 53.289 -1.701 6.264 1.00 0.00 H new ATOM 0 HB3 ASN A 33 51.624 -1.958 5.779 1.00 0.00 H new ATOM 0 HD21 ASN A 33 53.365 -0.194 8.364 1.00 0.00 H new ATOM 0 HD22 ASN A 33 52.320 1.227 8.261 1.00 0.00 H new ATOM 563 N PHE A 34 52.405 -2.488 10.171 1.00 0.00 N ATOM 564 CA PHE A 34 53.121 -2.037 11.402 1.00 0.00 C ATOM 565 C PHE A 34 53.562 -0.582 11.229 1.00 0.00 C ATOM 566 O PHE A 34 54.645 -0.254 11.683 1.00 0.00 O ATOM 567 CB PHE A 34 54.360 -2.910 11.668 1.00 0.00 C ATOM 568 CG PHE A 34 54.494 -3.990 10.617 1.00 0.00 C ATOM 569 CD1 PHE A 34 53.532 -5.004 10.526 1.00 0.00 C ATOM 570 CD2 PHE A 34 55.584 -3.980 9.740 1.00 0.00 C ATOM 571 CE1 PHE A 34 53.662 -6.006 9.558 1.00 0.00 C ATOM 572 CE2 PHE A 34 55.713 -4.982 8.771 1.00 0.00 C ATOM 573 CZ PHE A 34 54.752 -5.995 8.680 1.00 0.00 C ATOM 574 OXT PHE A 34 52.808 0.180 10.646 1.00 0.00 O ATOM 0 H PHE A 34 51.564 -3.040 10.338 1.00 0.00 H new ATOM 0 HA PHE A 34 52.441 -2.127 12.249 1.00 0.00 H new ATOM 0 HB2 PHE A 34 55.255 -2.287 11.672 1.00 0.00 H new ATOM 0 HB3 PHE A 34 54.284 -3.365 12.656 1.00 0.00 H new ATOM 0 HD1 PHE A 34 52.690 -5.012 11.203 1.00 0.00 H new ATOM 0 HD2 PHE A 34 56.326 -3.199 9.811 1.00 0.00 H new ATOM 0 HE1 PHE A 34 52.921 -6.788 9.488 1.00 0.00 H new ATOM 0 HE2 PHE A 34 56.554 -4.973 8.094 1.00 0.00 H new ATOM 0 HZ PHE A 34 54.851 -6.768 7.932 1.00 0.00 H new TER 584 PHE A 34