USER MOD reduce.3.24.130724 H: found=0, std=0, add=610, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 606 hydrogens (9 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 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 72 THR OG1 : rot 180:sc= -2.6! USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 110:sc= 0.445 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 34:sc= 0.00532 USER MOD Single : A 19 GLN : amide:sc= -15.4! C(o=-15!,f=-20!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN :FLIP amide:sc= -17.4! C(o=-18!,f=-17!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 100:sc= -0.258 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.185! C(o=-0.19!,f=-8.4!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 149:sc= -0.371 (180deg=-2.52!) USER MOD Single : A 47 THR OG1 : rot 160:sc= 0.624 USER MOD Single : A 48 LYS NZ :NH3+ 175:sc= 0.0723 (180deg=0.0579) USER MOD Single : A 52 GLN : amide:sc= -1.36 K(o=-1.4,f=-3.6!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot -170:sc= -0.482 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 GLN : amide:sc= -0.9 K(o=-0.9,f=-4.2!) USER MOD Single : A 68 GLN : amide:sc= -9.19! C(o=-9.2!,f=-18!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -36.643 -20.281 1.199 1.00 0.00 N ATOM 2 CA GLY A 1 -35.310 -20.462 1.839 1.00 0.00 C ATOM 3 C GLY A 1 -34.930 -21.943 1.823 1.00 0.00 C ATOM 4 O GLY A 1 -34.503 -22.496 2.817 1.00 0.00 O ATOM 0 H1 GLY A 1 -36.900 -19.273 1.211 1.00 0.00 H new ATOM 0 H2 GLY A 1 -36.604 -20.617 0.216 1.00 0.00 H new ATOM 0 H3 GLY A 1 -37.357 -20.826 1.723 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -34.558 -19.878 1.308 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -35.335 -20.094 2.865 1.00 0.00 H new ATOM 7 N ASP A 2 -35.081 -22.591 0.700 1.00 0.00 N ATOM 8 CA ASP A 2 -34.728 -24.038 0.622 1.00 0.00 C ATOM 9 C ASP A 2 -34.038 -24.342 -0.711 1.00 0.00 C ATOM 10 O ASP A 2 -34.682 -24.564 -1.717 1.00 0.00 O ATOM 11 CB ASP A 2 -36.063 -24.777 0.717 1.00 0.00 C ATOM 12 CG ASP A 2 -35.826 -26.195 1.241 1.00 0.00 C ATOM 13 OD1 ASP A 2 -34.673 -26.558 1.408 1.00 0.00 O ATOM 14 OD2 ASP A 2 -36.801 -26.892 1.468 1.00 0.00 O ATOM 0 H ASP A 2 -35.433 -22.182 -0.166 1.00 0.00 H new ATOM 0 HA ASP A 2 -34.039 -24.339 1.411 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -36.741 -24.241 1.381 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -36.540 -24.815 -0.262 1.00 0.00 H new ATOM 19 N THR A 3 -32.734 -24.357 -0.726 1.00 0.00 N ATOM 20 CA THR A 3 -32.005 -24.647 -1.994 1.00 0.00 C ATOM 21 C THR A 3 -30.823 -25.581 -1.724 1.00 0.00 C ATOM 22 O THR A 3 -30.356 -25.701 -0.609 1.00 0.00 O ATOM 23 CB THR A 3 -31.511 -23.286 -2.487 1.00 0.00 C ATOM 24 OG1 THR A 3 -30.713 -22.680 -1.480 1.00 0.00 O ATOM 25 CG2 THR A 3 -32.709 -22.389 -2.800 1.00 0.00 C ATOM 0 H THR A 3 -32.141 -24.181 0.085 1.00 0.00 H new ATOM 0 HA THR A 3 -32.638 -25.142 -2.730 1.00 0.00 H new ATOM 0 HB THR A 3 -30.916 -23.421 -3.390 1.00 0.00 H new ATOM 0 HG1 THR A 3 -29.775 -22.674 -1.765 1.00 0.00 H new ATOM 0 HG21 THR A 3 -32.356 -21.419 -3.151 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.320 -22.855 -3.573 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.307 -22.253 -1.899 1.00 0.00 H new ATOM 33 N LEU A 4 -30.336 -26.245 -2.737 1.00 0.00 N ATOM 34 CA LEU A 4 -29.186 -27.172 -2.537 1.00 0.00 C ATOM 35 C LEU A 4 -27.865 -26.405 -2.643 1.00 0.00 C ATOM 36 O LEU A 4 -26.989 -26.757 -3.408 1.00 0.00 O ATOM 37 CB LEU A 4 -29.302 -28.197 -3.668 1.00 0.00 C ATOM 38 CG LEU A 4 -29.999 -29.454 -3.147 1.00 0.00 C ATOM 39 CD1 LEU A 4 -31.511 -29.228 -3.126 1.00 0.00 C ATOM 40 CD2 LEU A 4 -29.673 -30.633 -4.066 1.00 0.00 C ATOM 0 H LEU A 4 -30.685 -26.186 -3.694 1.00 0.00 H new ATOM 0 HA LEU A 4 -29.202 -27.644 -1.555 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -29.865 -27.774 -4.500 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -28.312 -28.448 -4.048 1.00 0.00 H new ATOM 0 HG LEU A 4 -29.651 -29.671 -2.137 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -32.008 -30.124 -2.755 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -31.744 -28.387 -2.473 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -31.861 -29.011 -4.135 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -30.169 -31.530 -3.696 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -30.022 -30.415 -5.075 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -28.595 -30.795 -4.082 1.00 0.00 H new ATOM 52 N GLY A 5 -27.715 -25.357 -1.878 1.00 0.00 N ATOM 53 CA GLY A 5 -26.452 -24.568 -1.934 1.00 0.00 C ATOM 54 C GLY A 5 -26.782 -23.089 -2.138 1.00 0.00 C ATOM 55 O GLY A 5 -27.884 -22.735 -2.509 1.00 0.00 O ATOM 0 H GLY A 5 -28.412 -25.014 -1.217 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -25.886 -24.701 -1.012 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -25.823 -24.927 -2.749 1.00 0.00 H new ATOM 59 N ALA A 6 -25.837 -22.223 -1.900 1.00 0.00 N ATOM 60 CA ALA A 6 -26.099 -20.766 -2.081 1.00 0.00 C ATOM 61 C ALA A 6 -24.923 -20.102 -2.802 1.00 0.00 C ATOM 62 O ALA A 6 -25.096 -19.192 -3.587 1.00 0.00 O ATOM 63 CB ALA A 6 -26.244 -20.209 -0.665 1.00 0.00 C ATOM 0 H ALA A 6 -24.895 -22.460 -1.588 1.00 0.00 H new ATOM 0 HA ALA A 6 -26.987 -20.579 -2.684 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -26.439 -19.138 -0.714 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -27.073 -20.706 -0.161 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -25.323 -20.385 -0.109 1.00 0.00 H new ATOM 69 N SER A 7 -23.729 -20.551 -2.538 1.00 0.00 N ATOM 70 CA SER A 7 -22.539 -19.949 -3.205 1.00 0.00 C ATOM 71 C SER A 7 -21.260 -20.644 -2.732 1.00 0.00 C ATOM 72 O SER A 7 -21.079 -20.900 -1.558 1.00 0.00 O ATOM 73 CB SER A 7 -22.545 -18.483 -2.775 1.00 0.00 C ATOM 74 OG SER A 7 -21.207 -18.046 -2.579 1.00 0.00 O ATOM 0 H SER A 7 -23.524 -21.310 -1.888 1.00 0.00 H new ATOM 0 HA SER A 7 -22.574 -20.055 -4.289 1.00 0.00 H new ATOM 0 HB2 SER A 7 -23.032 -17.871 -3.534 1.00 0.00 H new ATOM 0 HB3 SER A 7 -23.117 -18.364 -1.855 1.00 0.00 H new ATOM 0 HG SER A 7 -21.207 -17.105 -2.304 1.00 0.00 H new ATOM 80 N TRP A 8 -20.370 -20.951 -3.637 1.00 0.00 N ATOM 81 CA TRP A 8 -19.104 -21.630 -3.237 1.00 0.00 C ATOM 82 C TRP A 8 -18.170 -21.762 -4.442 1.00 0.00 C ATOM 83 O TRP A 8 -17.604 -22.808 -4.689 1.00 0.00 O ATOM 84 CB TRP A 8 -19.534 -23.009 -2.736 1.00 0.00 C ATOM 85 CG TRP A 8 -18.397 -23.653 -2.010 1.00 0.00 C ATOM 86 CD1 TRP A 8 -17.677 -23.071 -1.024 1.00 0.00 C ATOM 87 CD2 TRP A 8 -17.839 -24.986 -2.194 1.00 0.00 C ATOM 88 NE1 TRP A 8 -16.713 -23.963 -0.589 1.00 0.00 N ATOM 89 CE2 TRP A 8 -16.772 -25.157 -1.280 1.00 0.00 C ATOM 90 CE3 TRP A 8 -18.151 -26.053 -3.055 1.00 0.00 C ATOM 91 CZ2 TRP A 8 -16.041 -26.344 -1.224 1.00 0.00 C ATOM 92 CZ3 TRP A 8 -17.418 -27.250 -3.000 1.00 0.00 C ATOM 93 CH2 TRP A 8 -16.364 -27.394 -2.086 1.00 0.00 C ATOM 0 H TRP A 8 -20.465 -20.761 -4.635 1.00 0.00 H new ATOM 0 HA TRP A 8 -18.560 -21.072 -2.475 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -20.395 -22.915 -2.074 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -19.843 -23.632 -3.575 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -17.830 -22.073 -0.639 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -16.041 -23.763 0.152 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -18.960 -25.952 -3.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -15.230 -26.450 -0.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -17.667 -28.064 -3.665 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -15.803 -28.316 -2.049 1.00 0.00 H new ATOM 104 N HIS A 9 -18.005 -20.709 -5.194 1.00 0.00 N ATOM 105 CA HIS A 9 -17.106 -20.773 -6.383 1.00 0.00 C ATOM 106 C HIS A 9 -16.547 -19.385 -6.698 1.00 0.00 C ATOM 107 O HIS A 9 -16.943 -18.746 -7.653 1.00 0.00 O ATOM 108 CB HIS A 9 -17.996 -21.265 -7.526 1.00 0.00 C ATOM 109 CG HIS A 9 -17.535 -22.628 -7.969 1.00 0.00 C ATOM 110 ND1 HIS A 9 -18.243 -23.780 -7.669 1.00 0.00 N ATOM 111 CD2 HIS A 9 -16.440 -23.035 -8.690 1.00 0.00 C ATOM 112 CE1 HIS A 9 -17.573 -24.817 -8.203 1.00 0.00 C ATOM 113 NE2 HIS A 9 -16.467 -24.419 -8.837 1.00 0.00 N ATOM 0 H HIS A 9 -18.453 -19.806 -5.037 1.00 0.00 H new ATOM 0 HA HIS A 9 -16.251 -21.430 -6.220 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -19.035 -21.309 -7.199 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -17.954 -20.566 -8.361 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -15.675 -22.382 -9.083 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -17.891 -25.846 -8.128 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -15.788 -25.004 -9.324 1.00 0.00 H new ATOM 121 N ARG A 10 -15.629 -18.910 -5.902 1.00 0.00 N ATOM 122 CA ARG A 10 -15.044 -17.562 -6.157 1.00 0.00 C ATOM 123 C ARG A 10 -13.524 -17.663 -6.298 1.00 0.00 C ATOM 124 O ARG A 10 -12.931 -18.659 -5.934 1.00 0.00 O ATOM 125 CB ARG A 10 -15.415 -16.731 -4.927 1.00 0.00 C ATOM 126 CG ARG A 10 -16.897 -16.357 -4.991 1.00 0.00 C ATOM 127 CD ARG A 10 -17.553 -16.631 -3.636 1.00 0.00 C ATOM 128 NE ARG A 10 -17.490 -15.333 -2.909 1.00 0.00 N ATOM 129 CZ ARG A 10 -16.554 -15.126 -2.025 1.00 0.00 C ATOM 130 NH1 ARG A 10 -15.366 -14.746 -2.408 1.00 0.00 N ATOM 131 NH2 ARG A 10 -16.805 -15.300 -0.755 1.00 0.00 N ATOM 0 H ARG A 10 -15.258 -19.397 -5.086 1.00 0.00 H new ATOM 0 HA ARG A 10 -15.419 -17.116 -7.079 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -15.211 -17.297 -4.018 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -14.803 -15.830 -4.886 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.006 -15.305 -5.253 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -17.395 -16.933 -5.771 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -18.583 -16.966 -3.757 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.024 -17.414 -3.092 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.179 -14.606 -3.102 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.169 -14.611 -3.400 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -14.634 -14.584 -1.716 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -17.733 -15.598 -0.455 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.073 -15.138 -0.064 1.00 0.00 H new ATOM 145 N PRO A 11 -12.943 -16.620 -6.825 1.00 0.00 N ATOM 146 CA PRO A 11 -11.474 -16.583 -7.019 1.00 0.00 C ATOM 147 C PRO A 11 -10.762 -16.406 -5.675 1.00 0.00 C ATOM 148 O PRO A 11 -10.662 -15.314 -5.153 1.00 0.00 O ATOM 149 CB PRO A 11 -11.262 -15.362 -7.912 1.00 0.00 C ATOM 150 CG PRO A 11 -12.447 -14.485 -7.658 1.00 0.00 C ATOM 151 CD PRO A 11 -13.595 -15.388 -7.284 1.00 0.00 C ATOM 0 HA PRO A 11 -11.075 -17.499 -7.455 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -10.332 -14.850 -7.666 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -11.200 -15.647 -8.962 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.237 -13.777 -6.857 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.690 -13.900 -8.545 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -14.211 -14.947 -6.500 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -14.249 -15.576 -8.136 1.00 0.00 H new ATOM 159 N ASP A 12 -10.267 -17.474 -5.111 1.00 0.00 N ATOM 160 CA ASP A 12 -9.563 -17.368 -3.801 1.00 0.00 C ATOM 161 C ASP A 12 -8.568 -16.204 -3.828 1.00 0.00 C ATOM 162 O ASP A 12 -8.306 -15.574 -2.823 1.00 0.00 O ATOM 163 CB ASP A 12 -8.826 -18.697 -3.636 1.00 0.00 C ATOM 164 CG ASP A 12 -9.414 -19.464 -2.450 1.00 0.00 C ATOM 165 OD1 ASP A 12 -10.038 -18.833 -1.613 1.00 0.00 O ATOM 166 OD2 ASP A 12 -9.229 -20.669 -2.399 1.00 0.00 O ATOM 0 H ASP A 12 -10.320 -18.415 -5.501 1.00 0.00 H new ATOM 0 HA ASP A 12 -10.252 -17.179 -2.978 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -8.915 -19.290 -4.546 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.763 -18.518 -3.476 1.00 0.00 H new ATOM 171 N LYS A 13 -8.016 -15.914 -4.973 1.00 0.00 N ATOM 172 CA LYS A 13 -7.040 -14.790 -5.068 1.00 0.00 C ATOM 173 C LYS A 13 -7.734 -13.462 -4.754 1.00 0.00 C ATOM 174 O LYS A 13 -8.693 -13.085 -5.396 1.00 0.00 O ATOM 175 CB LYS A 13 -6.551 -14.811 -6.515 1.00 0.00 C ATOM 176 CG LYS A 13 -5.713 -13.561 -6.789 1.00 0.00 C ATOM 177 CD LYS A 13 -4.283 -13.973 -7.146 1.00 0.00 C ATOM 178 CE LYS A 13 -3.294 -13.020 -6.472 1.00 0.00 C ATOM 179 NZ LYS A 13 -2.181 -12.868 -7.449 1.00 0.00 N ATOM 0 H LYS A 13 -8.198 -16.406 -5.848 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.218 -14.895 -4.360 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.957 -15.707 -6.696 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.401 -14.849 -7.197 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.152 -12.988 -7.605 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.708 -12.914 -5.912 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.096 -14.997 -6.822 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.146 -13.951 -8.227 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.759 -12.059 -6.251 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.936 -13.426 -5.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.461 -12.227 -7.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.753 -13.797 -7.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.550 -12.473 -8.337 1.00 0.00 H new ATOM 193 N CYS A 14 -7.257 -12.750 -3.769 1.00 0.00 N ATOM 194 CA CYS A 14 -7.892 -11.449 -3.415 1.00 0.00 C ATOM 195 C CYS A 14 -6.836 -10.348 -3.302 1.00 0.00 C ATOM 196 O CYS A 14 -7.113 -9.185 -3.525 1.00 0.00 O ATOM 197 CB CYS A 14 -8.558 -11.689 -2.061 1.00 0.00 C ATOM 198 SG CYS A 14 -10.255 -12.262 -2.314 1.00 0.00 S ATOM 0 H CYS A 14 -6.456 -13.013 -3.195 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.605 -11.124 -4.172 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.994 -12.429 -1.493 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.557 -10.770 -1.476 1.00 0.00 H new ATOM 203 N CYS A 15 -5.630 -10.699 -2.954 1.00 0.00 N ATOM 204 CA CYS A 15 -4.564 -9.665 -2.822 1.00 0.00 C ATOM 205 C CYS A 15 -3.208 -10.327 -2.565 1.00 0.00 C ATOM 206 O CYS A 15 -3.076 -11.534 -2.607 1.00 0.00 O ATOM 207 CB CYS A 15 -4.981 -8.827 -1.613 1.00 0.00 C ATOM 208 SG CYS A 15 -4.877 -7.070 -2.026 1.00 0.00 S ATOM 0 H CYS A 15 -5.336 -11.655 -2.755 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.458 -9.065 -3.726 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.998 -9.081 -1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.335 -9.050 -0.764 1.00 0.00 H new ATOM 213 N LEU A 16 -2.203 -9.542 -2.287 1.00 0.00 N ATOM 214 CA LEU A 16 -0.855 -10.119 -2.012 1.00 0.00 C ATOM 215 C LEU A 16 -0.776 -10.569 -0.554 1.00 0.00 C ATOM 216 O LEU A 16 0.293 -10.758 -0.007 1.00 0.00 O ATOM 217 CB LEU A 16 0.121 -8.967 -2.259 1.00 0.00 C ATOM 218 CG LEU A 16 0.607 -9.008 -3.709 1.00 0.00 C ATOM 219 CD1 LEU A 16 0.223 -7.706 -4.413 1.00 0.00 C ATOM 220 CD2 LEU A 16 2.129 -9.166 -3.729 1.00 0.00 C ATOM 0 H LEU A 16 -2.257 -8.525 -2.238 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.636 -10.986 -2.636 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.367 -8.014 -2.055 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.969 -9.043 -1.578 1.00 0.00 H new ATOM 0 HG LEU A 16 0.145 -9.850 -4.224 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.569 -7.735 -5.446 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.861 -7.589 -4.397 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.686 -6.864 -3.899 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.478 -9.196 -4.761 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.589 -8.323 -3.214 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.405 -10.093 -3.226 1.00 0.00 H new ATOM 232 N GLY A 17 -1.902 -10.721 0.086 1.00 0.00 N ATOM 233 CA GLY A 17 -1.893 -11.133 1.516 1.00 0.00 C ATOM 234 C GLY A 17 -1.499 -9.918 2.350 1.00 0.00 C ATOM 235 O GLY A 17 -2.276 -9.415 3.126 1.00 0.00 O ATOM 0 H GLY A 17 -2.827 -10.578 -0.320 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.876 -11.498 1.814 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.188 -11.949 1.674 1.00 0.00 H new ATOM 239 N TYR A 18 -0.291 -9.452 2.165 1.00 0.00 N ATOM 240 CA TYR A 18 0.226 -8.256 2.892 1.00 0.00 C ATOM 241 C TYR A 18 1.672 -8.000 2.467 1.00 0.00 C ATOM 242 O TYR A 18 2.510 -8.877 2.525 1.00 0.00 O ATOM 243 CB TYR A 18 0.150 -8.596 4.378 1.00 0.00 C ATOM 244 CG TYR A 18 -1.176 -8.144 4.963 1.00 0.00 C ATOM 245 CD1 TYR A 18 -2.161 -7.566 4.146 1.00 0.00 C ATOM 246 CD2 TYR A 18 -1.415 -8.300 6.333 1.00 0.00 C ATOM 247 CE1 TYR A 18 -3.377 -7.150 4.699 1.00 0.00 C ATOM 248 CE2 TYR A 18 -2.633 -7.884 6.886 1.00 0.00 C ATOM 249 CZ TYR A 18 -3.613 -7.309 6.070 1.00 0.00 C ATOM 250 OH TYR A 18 -4.812 -6.897 6.615 1.00 0.00 O ATOM 0 H TYR A 18 0.380 -9.866 1.518 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.351 -7.357 2.673 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.267 -9.671 4.517 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.971 -8.114 4.909 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.980 -7.442 3.089 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.659 -8.742 6.965 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.133 -6.706 4.069 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.816 -8.007 7.943 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.530 -7.028 5.961 1.00 0.00 H new ATOM 260 N GLN A 19 1.968 -6.810 2.029 1.00 0.00 N ATOM 261 CA GLN A 19 3.357 -6.507 1.589 1.00 0.00 C ATOM 262 C GLN A 19 4.366 -7.044 2.607 1.00 0.00 C ATOM 263 O GLN A 19 4.291 -6.757 3.786 1.00 0.00 O ATOM 264 CB GLN A 19 3.422 -4.978 1.494 1.00 0.00 C ATOM 265 CG GLN A 19 4.837 -4.487 1.792 1.00 0.00 C ATOM 266 CD GLN A 19 5.675 -4.571 0.518 1.00 0.00 C ATOM 267 OE1 GLN A 19 6.283 -3.603 0.112 1.00 0.00 O ATOM 268 NE2 GLN A 19 5.734 -5.697 -0.130 1.00 0.00 N ATOM 0 H GLN A 19 1.309 -6.035 1.957 1.00 0.00 H new ATOM 0 HA GLN A 19 3.603 -6.976 0.636 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.121 -4.656 0.497 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.720 -4.533 2.199 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.809 -3.460 2.157 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.287 -5.093 2.579 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.222 -6.510 0.213 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.292 -5.767 -0.981 1.00 0.00 H new ATOM 277 N LYS A 20 5.315 -7.811 2.153 1.00 0.00 N ATOM 278 CA LYS A 20 6.343 -8.362 3.083 1.00 0.00 C ATOM 279 C LYS A 20 7.574 -7.452 3.078 1.00 0.00 C ATOM 280 O LYS A 20 8.173 -7.189 4.102 1.00 0.00 O ATOM 281 CB LYS A 20 6.688 -9.744 2.524 1.00 0.00 C ATOM 282 CG LYS A 20 5.743 -10.787 3.121 1.00 0.00 C ATOM 283 CD LYS A 20 6.255 -12.191 2.791 1.00 0.00 C ATOM 284 CE LYS A 20 5.696 -13.191 3.805 1.00 0.00 C ATOM 285 NZ LYS A 20 5.525 -14.459 3.042 1.00 0.00 N ATOM 0 H LYS A 20 5.425 -8.082 1.176 1.00 0.00 H new ATOM 0 HA LYS A 20 5.990 -8.425 4.112 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.602 -9.740 1.437 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.722 -9.996 2.761 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.677 -10.657 4.201 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.738 -10.652 2.722 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.952 -12.472 1.782 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.345 -12.206 2.812 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.378 -13.325 4.645 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.747 -12.847 4.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.144 -15.194 3.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.865 -14.303 2.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.446 -14.766 2.668 1.00 0.00 H new ATOM 299 N ARG A 21 7.943 -6.962 1.928 1.00 0.00 N ATOM 300 CA ARG A 21 9.122 -6.055 1.839 1.00 0.00 C ATOM 301 C ARG A 21 8.694 -4.624 2.144 1.00 0.00 C ATOM 302 O ARG A 21 7.535 -4.284 2.042 1.00 0.00 O ATOM 303 CB ARG A 21 9.604 -6.174 0.393 1.00 0.00 C ATOM 304 CG ARG A 21 10.876 -7.023 0.347 1.00 0.00 C ATOM 305 CD ARG A 21 11.979 -6.253 -0.382 1.00 0.00 C ATOM 306 NE ARG A 21 13.241 -6.951 -0.015 1.00 0.00 N ATOM 307 CZ ARG A 21 13.580 -8.054 -0.625 1.00 0.00 C ATOM 308 NH1 ARG A 21 14.232 -8.001 -1.754 1.00 0.00 N ATOM 309 NH2 ARG A 21 13.265 -9.209 -0.106 1.00 0.00 N ATOM 0 H ARG A 21 7.476 -7.151 1.041 1.00 0.00 H new ATOM 0 HA ARG A 21 9.906 -6.316 2.550 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.828 -6.628 -0.224 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.800 -5.184 -0.019 1.00 0.00 H new ATOM 0 HG2 ARG A 21 11.198 -7.269 1.359 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.678 -7.966 -0.163 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.821 -6.263 -1.460 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.001 -5.208 -0.073 1.00 0.00 H new ATOM 0 HE ARG A 21 13.842 -6.567 0.714 1.00 0.00 H new ATOM 0 HH11 ARG A 21 14.477 -7.098 -2.160 1.00 0.00 H new ATOM 0 HH12 ARG A 21 14.497 -8.863 -2.231 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.754 -9.250 0.776 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.530 -10.071 -0.582 1.00 0.00 H new ATOM 323 N PRO A 22 9.653 -3.833 2.507 1.00 0.00 N ATOM 324 CA PRO A 22 9.381 -2.416 2.826 1.00 0.00 C ATOM 325 C PRO A 22 9.033 -1.638 1.563 1.00 0.00 C ATOM 326 O PRO A 22 9.646 -1.796 0.526 1.00 0.00 O ATOM 327 CB PRO A 22 10.681 -1.927 3.439 1.00 0.00 C ATOM 328 CG PRO A 22 11.732 -2.853 2.909 1.00 0.00 C ATOM 329 CD PRO A 22 11.067 -4.176 2.654 1.00 0.00 C ATOM 0 HA PRO A 22 8.532 -2.284 3.496 1.00 0.00 H new ATOM 0 HB2 PRO A 22 10.886 -0.894 3.157 1.00 0.00 H new ATOM 0 HB3 PRO A 22 10.640 -1.958 4.528 1.00 0.00 H new ATOM 0 HG2 PRO A 22 12.167 -2.457 1.991 1.00 0.00 H new ATOM 0 HG3 PRO A 22 12.546 -2.963 3.626 1.00 0.00 H new ATOM 0 HD2 PRO A 22 11.458 -4.654 1.756 1.00 0.00 H new ATOM 0 HD3 PRO A 22 11.227 -4.870 3.479 1.00 0.00 H new ATOM 337 N LEU A 23 8.040 -0.808 1.648 1.00 0.00 N ATOM 338 CA LEU A 23 7.619 -0.018 0.464 1.00 0.00 C ATOM 339 C LEU A 23 7.654 1.481 0.765 1.00 0.00 C ATOM 340 O LEU A 23 7.112 1.937 1.752 1.00 0.00 O ATOM 341 CB LEU A 23 6.199 -0.480 0.180 1.00 0.00 C ATOM 342 CG LEU A 23 6.198 -1.292 -1.106 1.00 0.00 C ATOM 343 CD1 LEU A 23 4.849 -1.994 -1.271 1.00 0.00 C ATOM 344 CD2 LEU A 23 6.439 -0.354 -2.292 1.00 0.00 C ATOM 0 H LEU A 23 7.496 -0.640 2.494 1.00 0.00 H new ATOM 0 HA LEU A 23 8.281 -0.170 -0.388 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.825 -1.083 1.008 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.534 0.379 0.085 1.00 0.00 H new ATOM 0 HG LEU A 23 6.988 -2.042 -1.066 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.852 -2.575 -2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.679 -2.659 -0.424 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.054 -1.249 -1.313 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.439 -0.930 -3.217 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.647 0.394 -2.331 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.402 0.143 -2.173 1.00 0.00 H new ATOM 356 N PRO A 24 8.300 2.196 -0.115 1.00 0.00 N ATOM 357 CA PRO A 24 8.426 3.659 0.029 1.00 0.00 C ATOM 358 C PRO A 24 7.175 4.360 -0.503 1.00 0.00 C ATOM 359 O PRO A 24 6.339 3.762 -1.151 1.00 0.00 O ATOM 360 CB PRO A 24 9.635 3.996 -0.835 1.00 0.00 C ATOM 361 CG PRO A 24 9.720 2.898 -1.854 1.00 0.00 C ATOM 362 CD PRO A 24 8.972 1.701 -1.316 1.00 0.00 C ATOM 0 HA PRO A 24 8.538 3.978 1.065 1.00 0.00 H new ATOM 0 HB2 PRO A 24 9.516 4.968 -1.314 1.00 0.00 H new ATOM 0 HB3 PRO A 24 10.544 4.046 -0.235 1.00 0.00 H new ATOM 0 HG2 PRO A 24 9.288 3.223 -2.801 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.761 2.640 -2.050 1.00 0.00 H new ATOM 0 HD2 PRO A 24 8.255 1.322 -2.044 1.00 0.00 H new ATOM 0 HD3 PRO A 24 9.651 0.882 -1.081 1.00 0.00 H new ATOM 370 N GLN A 25 7.046 5.626 -0.229 1.00 0.00 N ATOM 371 CA GLN A 25 5.860 6.384 -0.706 1.00 0.00 C ATOM 372 C GLN A 25 6.219 7.225 -1.934 1.00 0.00 C ATOM 373 O GLN A 25 5.397 7.466 -2.796 1.00 0.00 O ATOM 374 CB GLN A 25 5.490 7.288 0.468 1.00 0.00 C ATOM 375 CG GLN A 25 4.571 8.410 -0.020 1.00 0.00 C ATOM 376 CD GLN A 25 3.530 8.716 1.054 1.00 0.00 C ATOM 377 OE1 GLN A 25 2.508 7.920 1.197 1.00 0.00 O flip ATOM 378 NE2 GLN A 25 3.647 9.690 1.772 1.00 0.00 N flip ATOM 0 H GLN A 25 7.718 6.172 0.310 1.00 0.00 H new ATOM 0 HA GLN A 25 5.041 5.730 -1.004 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.992 6.708 1.244 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.391 7.710 0.914 1.00 0.00 H new ATOM 0 HG2 GLN A 25 5.155 9.303 -0.241 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.078 8.114 -0.946 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.447 10.313 1.660 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.945 9.884 2.486 1.00 0.00 H new ATOM 387 N VAL A 26 7.440 7.679 -2.016 1.00 0.00 N ATOM 388 CA VAL A 26 7.854 8.510 -3.178 1.00 0.00 C ATOM 389 C VAL A 26 7.809 7.692 -4.473 1.00 0.00 C ATOM 390 O VAL A 26 8.030 8.207 -5.550 1.00 0.00 O ATOM 391 CB VAL A 26 9.283 8.934 -2.845 1.00 0.00 C ATOM 392 CG1 VAL A 26 10.085 9.109 -4.132 1.00 0.00 C ATOM 393 CG2 VAL A 26 9.255 10.259 -2.080 1.00 0.00 C ATOM 0 H VAL A 26 8.170 7.508 -1.324 1.00 0.00 H new ATOM 0 HA VAL A 26 7.196 9.364 -3.340 1.00 0.00 H new ATOM 0 HB VAL A 26 9.752 8.165 -2.231 1.00 0.00 H new ATOM 0 HG11 VAL A 26 11.103 9.411 -3.888 1.00 0.00 H new ATOM 0 HG12 VAL A 26 10.108 8.166 -4.678 1.00 0.00 H new ATOM 0 HG13 VAL A 26 9.618 9.875 -4.751 1.00 0.00 H new ATOM 0 HG21 VAL A 26 10.274 10.563 -1.842 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.783 11.025 -2.695 1.00 0.00 H new ATOM 0 HG23 VAL A 26 8.688 10.134 -1.157 1.00 0.00 H new ATOM 403 N LEU A 27 7.525 6.421 -4.380 1.00 0.00 N ATOM 404 CA LEU A 27 7.471 5.583 -5.611 1.00 0.00 C ATOM 405 C LEU A 27 6.023 5.193 -5.930 1.00 0.00 C ATOM 406 O LEU A 27 5.701 4.840 -7.047 1.00 0.00 O ATOM 407 CB LEU A 27 8.302 4.342 -5.283 1.00 0.00 C ATOM 408 CG LEU A 27 9.600 4.372 -6.090 1.00 0.00 C ATOM 409 CD1 LEU A 27 10.787 4.560 -5.144 1.00 0.00 C ATOM 410 CD2 LEU A 27 9.758 3.052 -6.848 1.00 0.00 C ATOM 0 H LEU A 27 7.329 5.929 -3.508 1.00 0.00 H new ATOM 0 HA LEU A 27 7.854 6.111 -6.484 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.525 4.311 -4.216 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.736 3.440 -5.517 1.00 0.00 H new ATOM 0 HG LEU A 27 9.567 5.199 -6.799 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.712 4.581 -5.720 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.675 5.499 -4.602 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.821 3.734 -4.434 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.683 3.072 -7.424 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.790 2.226 -6.137 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.913 2.917 -7.523 1.00 0.00 H new ATOM 422 N LEU A 28 5.150 5.246 -4.961 1.00 0.00 N ATOM 423 CA LEU A 28 3.734 4.870 -5.218 1.00 0.00 C ATOM 424 C LEU A 28 2.869 6.121 -5.390 1.00 0.00 C ATOM 425 O LEU A 28 3.269 7.215 -5.046 1.00 0.00 O ATOM 426 CB LEU A 28 3.305 4.097 -3.975 1.00 0.00 C ATOM 427 CG LEU A 28 4.379 3.070 -3.614 1.00 0.00 C ATOM 428 CD1 LEU A 28 4.113 2.522 -2.211 1.00 0.00 C ATOM 429 CD2 LEU A 28 4.342 1.921 -4.624 1.00 0.00 C ATOM 0 H LEU A 28 5.357 5.533 -4.004 1.00 0.00 H new ATOM 0 HA LEU A 28 3.624 4.283 -6.130 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.150 4.784 -3.143 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.354 3.596 -4.156 1.00 0.00 H new ATOM 0 HG LEU A 28 5.359 3.546 -3.637 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.879 1.790 -1.955 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.137 3.340 -1.490 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.133 2.045 -2.186 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.107 1.187 -4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.361 1.446 -4.599 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.532 2.310 -5.624 1.00 0.00 H new ATOM 441 N SER A 29 1.684 5.970 -5.921 1.00 0.00 N ATOM 442 CA SER A 29 0.806 7.160 -6.111 1.00 0.00 C ATOM 443 C SER A 29 -0.237 7.254 -4.993 1.00 0.00 C ATOM 444 O SER A 29 -0.188 8.135 -4.159 1.00 0.00 O ATOM 445 CB SER A 29 0.126 6.944 -7.460 1.00 0.00 C ATOM 446 OG SER A 29 -0.564 8.130 -7.831 1.00 0.00 O ATOM 0 H SER A 29 1.289 5.081 -6.229 1.00 0.00 H new ATOM 0 HA SER A 29 1.375 8.089 -6.083 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.867 6.688 -8.217 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.570 6.108 -7.400 1.00 0.00 H new ATOM 0 HG SER A 29 -1.001 7.997 -8.698 1.00 0.00 H new ATOM 452 N SER A 30 -1.186 6.361 -4.979 1.00 0.00 N ATOM 453 CA SER A 30 -2.240 6.411 -3.921 1.00 0.00 C ATOM 454 C SER A 30 -2.571 5.002 -3.420 1.00 0.00 C ATOM 455 O SER A 30 -1.802 4.077 -3.583 1.00 0.00 O ATOM 456 CB SER A 30 -3.454 7.032 -4.610 1.00 0.00 C ATOM 457 OG SER A 30 -3.606 6.453 -5.900 1.00 0.00 O ATOM 0 H SER A 30 -1.280 5.600 -5.651 1.00 0.00 H new ATOM 0 HA SER A 30 -1.920 6.983 -3.050 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.351 6.863 -4.014 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.326 8.111 -4.695 1.00 0.00 H new ATOM 0 HG SER A 30 -4.385 6.847 -6.346 1.00 0.00 H new ATOM 463 N TRP A 31 -3.714 4.836 -2.810 1.00 0.00 N ATOM 464 CA TRP A 31 -4.106 3.491 -2.294 1.00 0.00 C ATOM 465 C TRP A 31 -5.624 3.407 -2.158 1.00 0.00 C ATOM 466 O TRP A 31 -6.310 4.408 -2.107 1.00 0.00 O ATOM 467 CB TRP A 31 -3.471 3.386 -0.909 1.00 0.00 C ATOM 468 CG TRP A 31 -4.074 4.420 -0.021 1.00 0.00 C ATOM 469 CD1 TRP A 31 -3.849 5.745 -0.130 1.00 0.00 C ATOM 470 CD2 TRP A 31 -4.996 4.250 1.095 1.00 0.00 C ATOM 471 NE1 TRP A 31 -4.562 6.405 0.852 1.00 0.00 N ATOM 472 CE2 TRP A 31 -5.290 5.527 1.632 1.00 0.00 C ATOM 473 CE3 TRP A 31 -5.598 3.127 1.689 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -6.149 5.682 2.719 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -6.466 3.281 2.782 1.00 0.00 C ATOM 476 CH2 TRP A 31 -6.741 4.556 3.297 1.00 0.00 C ATOM 0 H TRP A 31 -4.396 5.577 -2.646 1.00 0.00 H new ATOM 0 HA TRP A 31 -3.781 2.693 -2.962 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -3.634 2.391 -0.494 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -2.393 3.530 -0.977 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -3.214 6.215 -0.866 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -4.552 7.416 0.985 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.392 2.140 1.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.356 6.667 3.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -6.925 2.412 3.229 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.409 4.667 4.138 1.00 0.00 H new ATOM 487 N TYR A 32 -6.151 2.222 -2.071 1.00 0.00 N ATOM 488 CA TYR A 32 -7.624 2.080 -1.904 1.00 0.00 C ATOM 489 C TYR A 32 -7.930 0.848 -1.050 1.00 0.00 C ATOM 490 O TYR A 32 -7.324 -0.194 -1.211 1.00 0.00 O ATOM 491 CB TYR A 32 -8.199 1.978 -3.325 1.00 0.00 C ATOM 492 CG TYR A 32 -8.073 0.577 -3.868 1.00 0.00 C ATOM 493 CD1 TYR A 32 -8.789 -0.469 -3.282 1.00 0.00 C ATOM 494 CD2 TYR A 32 -7.254 0.331 -4.974 1.00 0.00 C ATOM 495 CE1 TYR A 32 -8.687 -1.764 -3.799 1.00 0.00 C ATOM 496 CE2 TYR A 32 -7.148 -0.965 -5.493 1.00 0.00 C ATOM 497 CZ TYR A 32 -7.865 -2.014 -4.905 1.00 0.00 C ATOM 498 OH TYR A 32 -7.764 -3.292 -5.415 1.00 0.00 O ATOM 0 H TYR A 32 -5.629 1.346 -2.108 1.00 0.00 H new ATOM 0 HA TYR A 32 -8.075 2.924 -1.383 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -9.248 2.274 -3.317 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -7.676 2.673 -3.982 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.422 -0.277 -2.428 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.703 1.141 -5.428 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -9.242 -2.572 -3.345 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.514 -1.155 -6.346 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.154 -3.291 -6.182 1.00 0.00 H new ATOM 508 N PRO A 33 -8.850 1.028 -0.141 1.00 0.00 N ATOM 509 CA PRO A 33 -9.241 -0.059 0.795 1.00 0.00 C ATOM 510 C PRO A 33 -9.933 -1.205 0.055 1.00 0.00 C ATOM 511 O PRO A 33 -10.454 -1.036 -1.028 1.00 0.00 O ATOM 512 CB PRO A 33 -10.196 0.631 1.763 1.00 0.00 C ATOM 513 CG PRO A 33 -10.728 1.792 0.998 1.00 0.00 C ATOM 514 CD PRO A 33 -9.617 2.253 0.097 1.00 0.00 C ATOM 0 HA PRO A 33 -8.387 -0.514 1.296 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.997 -0.039 2.076 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.680 0.954 2.667 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.605 1.505 0.417 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.039 2.591 1.671 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.001 2.675 -0.832 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.008 3.024 0.570 1.00 0.00 H new ATOM 522 N THR A 34 -9.940 -2.374 0.632 1.00 0.00 N ATOM 523 CA THR A 34 -10.591 -3.533 -0.043 1.00 0.00 C ATOM 524 C THR A 34 -11.882 -3.914 0.684 1.00 0.00 C ATOM 525 O THR A 34 -12.233 -3.336 1.693 1.00 0.00 O ATOM 526 CB THR A 34 -9.576 -4.678 0.045 1.00 0.00 C ATOM 527 OG1 THR A 34 -9.841 -5.451 1.208 1.00 0.00 O ATOM 528 CG2 THR A 34 -8.153 -4.117 0.122 1.00 0.00 C ATOM 0 H THR A 34 -9.524 -2.578 1.541 1.00 0.00 H new ATOM 0 HA THR A 34 -10.858 -3.304 -1.075 1.00 0.00 H new ATOM 0 HB THR A 34 -9.664 -5.302 -0.844 1.00 0.00 H new ATOM 0 HG1 THR A 34 -10.339 -6.257 0.958 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.440 -4.940 0.184 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.947 -3.525 -0.770 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.058 -3.487 1.006 1.00 0.00 H new ATOM 536 N SER A 35 -12.592 -4.883 0.174 1.00 0.00 N ATOM 537 CA SER A 35 -13.864 -5.302 0.830 1.00 0.00 C ATOM 538 C SER A 35 -13.637 -6.559 1.674 1.00 0.00 C ATOM 539 O SER A 35 -12.701 -7.302 1.459 1.00 0.00 O ATOM 540 CB SER A 35 -14.824 -5.595 -0.321 1.00 0.00 C ATOM 541 OG SER A 35 -16.156 -5.324 0.099 1.00 0.00 O ATOM 0 H SER A 35 -12.347 -5.403 -0.669 1.00 0.00 H new ATOM 0 HA SER A 35 -14.254 -4.537 1.501 1.00 0.00 H new ATOM 0 HB2 SER A 35 -14.571 -4.982 -1.186 1.00 0.00 H new ATOM 0 HB3 SER A 35 -14.732 -6.636 -0.630 1.00 0.00 H new ATOM 0 HG SER A 35 -16.775 -5.509 -0.638 1.00 0.00 H new ATOM 547 N GLN A 36 -14.488 -6.800 2.634 1.00 0.00 N ATOM 548 CA GLN A 36 -14.323 -8.006 3.493 1.00 0.00 C ATOM 549 C GLN A 36 -14.812 -9.256 2.755 1.00 0.00 C ATOM 550 O GLN A 36 -14.533 -10.369 3.151 1.00 0.00 O ATOM 551 CB GLN A 36 -15.189 -7.733 4.720 1.00 0.00 C ATOM 552 CG GLN A 36 -14.712 -6.452 5.407 1.00 0.00 C ATOM 553 CD GLN A 36 -15.554 -5.269 4.925 1.00 0.00 C ATOM 554 OE1 GLN A 36 -15.961 -5.224 3.782 1.00 0.00 O ATOM 555 NE2 GLN A 36 -15.834 -4.302 5.756 1.00 0.00 N ATOM 0 H GLN A 36 -15.291 -6.213 2.860 1.00 0.00 H new ATOM 0 HA GLN A 36 -13.281 -8.186 3.759 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -16.234 -7.633 4.426 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -15.132 -8.573 5.413 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -14.796 -6.554 6.489 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -13.659 -6.278 5.184 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -15.492 -4.340 6.716 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -16.395 -3.509 5.445 1.00 0.00 H new ATOM 564 N LEU A 37 -15.540 -9.080 1.686 1.00 0.00 N ATOM 565 CA LEU A 37 -16.044 -10.259 0.926 1.00 0.00 C ATOM 566 C LEU A 37 -14.919 -11.276 0.722 1.00 0.00 C ATOM 567 O LEU A 37 -15.158 -12.452 0.532 1.00 0.00 O ATOM 568 CB LEU A 37 -16.507 -9.697 -0.418 1.00 0.00 C ATOM 569 CG LEU A 37 -18.032 -9.573 -0.421 1.00 0.00 C ATOM 570 CD1 LEU A 37 -18.444 -8.324 0.359 1.00 0.00 C ATOM 571 CD2 LEU A 37 -18.528 -9.459 -1.864 1.00 0.00 C ATOM 0 H LEU A 37 -15.807 -8.172 1.306 1.00 0.00 H new ATOM 0 HA LEU A 37 -16.848 -10.775 1.451 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -16.052 -8.722 -0.593 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -16.183 -10.350 -1.228 1.00 0.00 H new ATOM 0 HG LEU A 37 -18.470 -10.454 0.048 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -19.530 -8.236 0.357 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -18.088 -8.403 1.386 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -18.007 -7.442 -0.109 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -19.614 -9.371 -1.869 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -18.090 -8.577 -2.331 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -18.234 -10.348 -2.421 1.00 0.00 H new ATOM 583 N CYS A 38 -13.693 -10.831 0.760 1.00 0.00 N ATOM 584 CA CYS A 38 -12.551 -11.770 0.566 1.00 0.00 C ATOM 585 C CYS A 38 -12.226 -12.488 1.880 1.00 0.00 C ATOM 586 O CYS A 38 -12.987 -12.448 2.825 1.00 0.00 O ATOM 587 CB CYS A 38 -11.383 -10.886 0.131 1.00 0.00 C ATOM 588 SG CYS A 38 -11.394 -10.723 -1.672 1.00 0.00 S ATOM 0 H CYS A 38 -13.432 -9.857 0.917 1.00 0.00 H new ATOM 0 HA CYS A 38 -12.771 -12.544 -0.169 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -11.462 -9.904 0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -10.440 -11.321 0.462 1.00 0.00 H new ATOM 593 N SER A 39 -11.100 -13.146 1.943 1.00 0.00 N ATOM 594 CA SER A 39 -10.728 -13.868 3.194 1.00 0.00 C ATOM 595 C SER A 39 -9.985 -12.930 4.151 1.00 0.00 C ATOM 596 O SER A 39 -9.924 -13.166 5.341 1.00 0.00 O ATOM 597 CB SER A 39 -9.813 -15.003 2.737 1.00 0.00 C ATOM 598 OG SER A 39 -9.629 -15.919 3.809 1.00 0.00 O ATOM 0 H SER A 39 -10.422 -13.215 1.184 1.00 0.00 H new ATOM 0 HA SER A 39 -11.601 -14.238 3.731 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.249 -15.513 1.878 1.00 0.00 H new ATOM 0 HB3 SER A 39 -8.851 -14.603 2.416 1.00 0.00 H new ATOM 0 HG SER A 39 -9.044 -16.649 3.518 1.00 0.00 H new ATOM 604 N LYS A 40 -9.419 -11.870 3.641 1.00 0.00 N ATOM 605 CA LYS A 40 -8.680 -10.924 4.528 1.00 0.00 C ATOM 606 C LYS A 40 -8.536 -9.560 3.848 1.00 0.00 C ATOM 607 O LYS A 40 -7.610 -9.334 3.096 1.00 0.00 O ATOM 608 CB LYS A 40 -7.310 -11.568 4.740 1.00 0.00 C ATOM 609 CG LYS A 40 -6.686 -11.903 3.383 1.00 0.00 C ATOM 610 CD LYS A 40 -5.774 -13.124 3.528 1.00 0.00 C ATOM 611 CE LYS A 40 -5.605 -13.800 2.166 1.00 0.00 C ATOM 612 NZ LYS A 40 -5.311 -12.689 1.218 1.00 0.00 N ATOM 0 H LYS A 40 -9.436 -11.618 2.653 1.00 0.00 H new ATOM 0 HA LYS A 40 -9.199 -10.752 5.471 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.660 -10.890 5.293 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.411 -12.473 5.339 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.468 -12.105 2.651 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.115 -11.051 3.013 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.802 -12.821 3.918 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.200 -13.827 4.244 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.794 -14.528 2.185 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.509 -14.337 1.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.697 -13.037 0.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.200 -12.334 0.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.830 -11.918 1.725 1.00 0.00 H new ATOM 626 N PRO A 41 -9.465 -8.694 4.146 1.00 0.00 N ATOM 627 CA PRO A 41 -9.454 -7.328 3.567 1.00 0.00 C ATOM 628 C PRO A 41 -8.325 -6.494 4.181 1.00 0.00 C ATOM 629 O PRO A 41 -7.754 -6.855 5.190 1.00 0.00 O ATOM 630 CB PRO A 41 -10.815 -6.764 3.955 1.00 0.00 C ATOM 631 CG PRO A 41 -11.209 -7.533 5.170 1.00 0.00 C ATOM 632 CD PRO A 41 -10.603 -8.904 5.040 1.00 0.00 C ATOM 0 HA PRO A 41 -9.285 -7.322 2.490 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -10.756 -5.696 4.164 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -11.541 -6.892 3.152 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -10.851 -7.037 6.073 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -12.294 -7.597 5.250 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -10.286 -9.296 6.007 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -11.313 -9.618 4.624 1.00 0.00 H new ATOM 640 N GLY A 42 -8.001 -5.380 3.583 1.00 0.00 N ATOM 641 CA GLY A 42 -6.913 -4.528 4.139 1.00 0.00 C ATOM 642 C GLY A 42 -6.734 -3.285 3.268 1.00 0.00 C ATOM 643 O GLY A 42 -7.684 -2.747 2.735 1.00 0.00 O ATOM 0 H GLY A 42 -8.442 -5.024 2.735 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.154 -4.236 5.161 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.981 -5.092 4.180 1.00 0.00 H new ATOM 647 N VAL A 43 -5.522 -2.824 3.117 1.00 0.00 N ATOM 648 CA VAL A 43 -5.287 -1.618 2.276 1.00 0.00 C ATOM 649 C VAL A 43 -4.285 -1.936 1.173 1.00 0.00 C ATOM 650 O VAL A 43 -3.205 -2.432 1.424 1.00 0.00 O ATOM 651 CB VAL A 43 -4.725 -0.558 3.228 1.00 0.00 C ATOM 652 CG1 VAL A 43 -3.761 0.359 2.471 1.00 0.00 C ATOM 653 CG2 VAL A 43 -5.871 0.289 3.776 1.00 0.00 C ATOM 0 H VAL A 43 -4.687 -3.230 3.539 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.200 -1.274 1.789 1.00 0.00 H new ATOM 0 HB VAL A 43 -4.200 -1.055 4.043 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.364 1.111 3.152 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.940 -0.232 2.065 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.292 0.851 1.656 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.473 1.044 4.454 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -6.389 0.778 2.951 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.570 -0.350 4.315 1.00 0.00 H new ATOM 663 N ILE A 44 -4.628 -1.639 -0.045 1.00 0.00 N ATOM 664 CA ILE A 44 -3.687 -1.910 -1.160 1.00 0.00 C ATOM 665 C ILE A 44 -3.158 -0.587 -1.705 1.00 0.00 C ATOM 666 O ILE A 44 -3.847 0.414 -1.707 1.00 0.00 O ATOM 667 CB ILE A 44 -4.514 -2.645 -2.212 1.00 0.00 C ATOM 668 CG1 ILE A 44 -5.435 -1.651 -2.914 1.00 0.00 C ATOM 669 CG2 ILE A 44 -5.354 -3.729 -1.539 1.00 0.00 C ATOM 670 CD1 ILE A 44 -4.741 -1.120 -4.165 1.00 0.00 C ATOM 0 H ILE A 44 -5.518 -1.221 -0.316 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.824 -2.501 -0.853 1.00 0.00 H new ATOM 0 HB ILE A 44 -3.848 -3.106 -2.941 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -6.374 -2.134 -3.182 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -5.680 -0.828 -2.243 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -5.944 -4.252 -2.292 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -4.697 -4.438 -1.035 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -6.022 -3.271 -0.809 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.395 -0.409 -4.670 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -3.813 -0.622 -3.883 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.518 -1.949 -4.837 1.00 0.00 H new ATOM 682 N PHE A 45 -1.936 -0.562 -2.153 1.00 0.00 N ATOM 683 CA PHE A 45 -1.372 0.706 -2.674 1.00 0.00 C ATOM 684 C PHE A 45 -1.199 0.637 -4.190 1.00 0.00 C ATOM 685 O PHE A 45 -0.797 -0.371 -4.736 1.00 0.00 O ATOM 686 CB PHE A 45 -0.005 0.822 -2.004 1.00 0.00 C ATOM 687 CG PHE A 45 -0.172 1.060 -0.523 1.00 0.00 C ATOM 688 CD1 PHE A 45 -0.503 2.335 -0.051 1.00 0.00 C ATOM 689 CD2 PHE A 45 0.011 0.005 0.379 1.00 0.00 C ATOM 690 CE1 PHE A 45 -0.653 2.555 1.323 1.00 0.00 C ATOM 691 CE2 PHE A 45 -0.138 0.225 1.752 1.00 0.00 C ATOM 692 CZ PHE A 45 -0.469 1.498 2.223 1.00 0.00 C ATOM 0 H PHE A 45 -1.306 -1.364 -2.180 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.020 1.557 -2.465 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.569 -0.089 -2.171 1.00 0.00 H new ATOM 0 HB3 PHE A 45 0.559 1.641 -2.450 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.643 3.149 -0.747 1.00 0.00 H new ATOM 0 HD2 PHE A 45 0.267 -0.979 0.014 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -0.910 3.538 1.689 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.003 -0.589 2.448 1.00 0.00 H new ATOM 0 HZ PHE A 45 -0.583 1.667 3.284 1.00 0.00 H new ATOM 702 N LEU A 46 -1.477 1.710 -4.871 1.00 0.00 N ATOM 703 CA LEU A 46 -1.305 1.718 -6.347 1.00 0.00 C ATOM 704 C LEU A 46 -0.119 2.608 -6.707 1.00 0.00 C ATOM 705 O LEU A 46 -0.054 3.761 -6.323 1.00 0.00 O ATOM 706 CB LEU A 46 -2.602 2.304 -6.905 1.00 0.00 C ATOM 707 CG LEU A 46 -3.302 1.273 -7.795 1.00 0.00 C ATOM 708 CD1 LEU A 46 -3.213 -0.112 -7.152 1.00 0.00 C ATOM 709 CD2 LEU A 46 -4.773 1.662 -7.961 1.00 0.00 C ATOM 0 H LEU A 46 -1.817 2.584 -4.468 1.00 0.00 H new ATOM 0 HA LEU A 46 -1.112 0.725 -6.752 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.260 2.597 -6.087 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.386 3.205 -7.479 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.815 1.249 -8.770 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -3.713 -0.842 -7.789 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -2.166 -0.391 -7.032 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -3.697 -0.092 -6.175 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -5.274 0.930 -8.594 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -5.255 1.687 -6.984 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -4.839 2.647 -8.423 1.00 0.00 H new ATOM 721 N THR A 47 0.825 2.082 -7.430 1.00 0.00 N ATOM 722 CA THR A 47 2.015 2.898 -7.803 1.00 0.00 C ATOM 723 C THR A 47 1.585 4.132 -8.588 1.00 0.00 C ATOM 724 O THR A 47 0.501 4.648 -8.408 1.00 0.00 O ATOM 725 CB THR A 47 2.872 1.984 -8.684 1.00 0.00 C ATOM 726 OG1 THR A 47 2.173 1.697 -9.891 1.00 0.00 O ATOM 727 CG2 THR A 47 3.164 0.680 -7.938 1.00 0.00 C ATOM 0 H THR A 47 0.827 1.124 -7.780 1.00 0.00 H new ATOM 0 HA THR A 47 2.559 3.248 -6.926 1.00 0.00 H new ATOM 0 HB THR A 47 3.812 2.484 -8.919 1.00 0.00 H new ATOM 0 HG1 THR A 47 2.809 1.398 -10.574 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.774 0.030 -8.566 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.701 0.901 -7.015 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.226 0.179 -7.701 1.00 0.00 H new ATOM 735 N LYS A 48 2.429 4.595 -9.463 1.00 0.00 N ATOM 736 CA LYS A 48 2.082 5.782 -10.290 1.00 0.00 C ATOM 737 C LYS A 48 1.948 5.336 -11.745 1.00 0.00 C ATOM 738 O LYS A 48 1.932 6.134 -12.662 1.00 0.00 O ATOM 739 CB LYS A 48 3.258 6.747 -10.121 1.00 0.00 C ATOM 740 CG LYS A 48 3.002 7.660 -8.921 1.00 0.00 C ATOM 741 CD LYS A 48 4.074 8.751 -8.872 1.00 0.00 C ATOM 742 CE LYS A 48 3.569 9.924 -8.028 1.00 0.00 C ATOM 743 NZ LYS A 48 4.319 9.824 -6.745 1.00 0.00 N ATOM 0 H LYS A 48 3.352 4.199 -9.643 1.00 0.00 H new ATOM 0 HA LYS A 48 1.144 6.253 -9.996 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.182 6.188 -9.975 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.385 7.343 -11.024 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.013 8.111 -8.998 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.017 7.079 -7.999 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.995 8.352 -8.446 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.310 9.090 -9.881 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.758 10.877 -8.523 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.494 9.858 -7.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.091 10.642 -6.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.050 8.948 -6.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.340 9.812 -6.940 1.00 0.00 H new ATOM 757 N ARG A 49 1.863 4.049 -11.952 1.00 0.00 N ATOM 758 CA ARG A 49 1.740 3.505 -13.329 1.00 0.00 C ATOM 759 C ARG A 49 0.552 2.544 -13.416 1.00 0.00 C ATOM 760 O ARG A 49 -0.523 2.905 -13.853 1.00 0.00 O ATOM 761 CB ARG A 49 3.051 2.756 -13.556 1.00 0.00 C ATOM 762 CG ARG A 49 4.082 3.701 -14.177 1.00 0.00 C ATOM 763 CD ARG A 49 4.881 2.954 -15.247 1.00 0.00 C ATOM 764 NE ARG A 49 4.882 3.862 -16.428 1.00 0.00 N ATOM 765 CZ ARG A 49 5.006 3.368 -17.630 1.00 0.00 C ATOM 766 NH1 ARG A 49 6.188 3.056 -18.089 1.00 0.00 N ATOM 767 NH2 ARG A 49 3.950 3.187 -18.373 1.00 0.00 N ATOM 0 H ARG A 49 1.874 3.345 -11.214 1.00 0.00 H new ATOM 0 HA ARG A 49 1.569 4.282 -14.074 1.00 0.00 H new ATOM 0 HB2 ARG A 49 3.426 2.364 -12.611 1.00 0.00 H new ATOM 0 HB3 ARG A 49 2.884 1.902 -14.212 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.581 4.563 -14.618 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.753 4.081 -13.407 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.896 2.745 -14.908 1.00 0.00 H new ATOM 0 HD3 ARG A 49 4.421 1.995 -15.486 1.00 0.00 H new ATOM 0 HE ARG A 49 4.786 4.869 -16.298 1.00 0.00 H new ATOM 0 HH11 ARG A 49 7.014 3.198 -17.508 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.285 2.670 -19.028 1.00 0.00 H new ATOM 0 HH21 ARG A 49 3.027 3.431 -18.015 1.00 0.00 H new ATOM 0 HH22 ARG A 49 4.047 2.801 -19.312 1.00 0.00 H new ATOM 781 N GLY A 50 0.741 1.321 -13.004 1.00 0.00 N ATOM 782 CA GLY A 50 -0.372 0.332 -13.061 1.00 0.00 C ATOM 783 C GLY A 50 -0.062 -0.845 -12.133 1.00 0.00 C ATOM 784 O GLY A 50 -0.602 -1.923 -12.282 1.00 0.00 O ATOM 0 H GLY A 50 1.620 0.963 -12.630 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -1.308 0.805 -12.764 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -0.504 -0.023 -14.083 1.00 0.00 H new ATOM 788 N ARG A 51 0.802 -0.649 -11.174 1.00 0.00 N ATOM 789 CA ARG A 51 1.141 -1.759 -10.236 1.00 0.00 C ATOM 790 C ARG A 51 0.403 -1.567 -8.909 1.00 0.00 C ATOM 791 O ARG A 51 0.367 -0.485 -8.359 1.00 0.00 O ATOM 792 CB ARG A 51 2.653 -1.658 -10.032 1.00 0.00 C ATOM 793 CG ARG A 51 3.313 -2.973 -10.450 1.00 0.00 C ATOM 794 CD ARG A 51 2.989 -4.060 -9.422 1.00 0.00 C ATOM 795 NE ARG A 51 4.185 -4.124 -8.539 1.00 0.00 N ATOM 796 CZ ARG A 51 4.052 -4.460 -7.285 1.00 0.00 C ATOM 797 NH1 ARG A 51 2.950 -5.026 -6.873 1.00 0.00 N ATOM 798 NH2 ARG A 51 5.022 -4.229 -6.442 1.00 0.00 N ATOM 0 H ARG A 51 1.288 0.231 -10.999 1.00 0.00 H new ATOM 0 HA ARG A 51 0.849 -2.735 -10.624 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.056 -0.834 -10.620 1.00 0.00 H new ATOM 0 HB3 ARG A 51 2.876 -1.443 -8.987 1.00 0.00 H new ATOM 0 HG2 ARG A 51 2.957 -3.273 -11.436 1.00 0.00 H new ATOM 0 HG3 ARG A 51 4.392 -2.841 -10.527 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.092 -3.812 -8.854 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.804 -5.019 -9.906 1.00 0.00 H new ATOM 0 HE ARG A 51 5.108 -3.905 -8.914 1.00 0.00 H new ATOM 0 HH11 ARG A 51 2.192 -5.206 -7.531 1.00 0.00 H new ATOM 0 HH12 ARG A 51 2.847 -5.288 -5.893 1.00 0.00 H new ATOM 0 HH21 ARG A 51 5.883 -3.786 -6.764 1.00 0.00 H new ATOM 0 HH22 ARG A 51 4.919 -4.491 -5.462 1.00 0.00 H new ATOM 812 N GLN A 52 -0.197 -2.605 -8.393 1.00 0.00 N ATOM 813 CA GLN A 52 -0.938 -2.475 -7.112 1.00 0.00 C ATOM 814 C GLN A 52 -0.204 -3.209 -5.987 1.00 0.00 C ATOM 815 O GLN A 52 0.586 -4.101 -6.222 1.00 0.00 O ATOM 816 CB GLN A 52 -2.289 -3.132 -7.380 1.00 0.00 C ATOM 817 CG GLN A 52 -2.731 -2.845 -8.818 1.00 0.00 C ATOM 818 CD GLN A 52 -2.358 -4.028 -9.712 1.00 0.00 C ATOM 819 OE1 GLN A 52 -2.257 -5.147 -9.249 1.00 0.00 O ATOM 820 NE2 GLN A 52 -2.147 -3.827 -10.984 1.00 0.00 N ATOM 0 H GLN A 52 -0.204 -3.538 -8.806 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.035 -1.436 -6.796 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.218 -4.208 -7.220 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -3.033 -2.753 -6.679 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.807 -2.675 -8.852 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -2.253 -1.936 -9.182 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -2.232 -2.888 -11.373 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -1.897 -4.609 -11.589 1.00 0.00 H new ATOM 829 N VAL A 53 -0.469 -2.837 -4.765 1.00 0.00 N ATOM 830 CA VAL A 53 0.194 -3.499 -3.612 1.00 0.00 C ATOM 831 C VAL A 53 -0.831 -3.738 -2.498 1.00 0.00 C ATOM 832 O VAL A 53 -1.849 -3.083 -2.437 1.00 0.00 O ATOM 833 CB VAL A 53 1.266 -2.505 -3.164 1.00 0.00 C ATOM 834 CG1 VAL A 53 1.487 -2.634 -1.660 1.00 0.00 C ATOM 835 CG2 VAL A 53 2.575 -2.803 -3.899 1.00 0.00 C ATOM 0 H VAL A 53 -1.123 -2.095 -4.516 1.00 0.00 H new ATOM 0 HA VAL A 53 0.622 -4.470 -3.864 1.00 0.00 H new ATOM 0 HB VAL A 53 0.940 -1.491 -3.396 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.251 -1.925 -1.342 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.555 -2.422 -1.136 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.813 -3.647 -1.426 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.340 -2.095 -3.581 1.00 0.00 H new ATOM 0 HG22 VAL A 53 2.900 -3.817 -3.667 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.418 -2.709 -4.974 1.00 0.00 H new ATOM 845 N CYS A 54 -0.577 -4.673 -1.620 1.00 0.00 N ATOM 846 CA CYS A 54 -1.547 -4.946 -0.521 1.00 0.00 C ATOM 847 C CYS A 54 -0.813 -5.076 0.816 1.00 0.00 C ATOM 848 O CYS A 54 0.023 -5.939 0.985 1.00 0.00 O ATOM 849 CB CYS A 54 -2.191 -6.274 -0.900 1.00 0.00 C ATOM 850 SG CYS A 54 -3.938 -6.254 -0.435 1.00 0.00 S ATOM 0 H CYS A 54 0.259 -5.258 -1.617 1.00 0.00 H new ATOM 0 HA CYS A 54 -2.279 -4.146 -0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.091 -6.445 -1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.680 -7.095 -0.397 1.00 0.00 H new ATOM 855 N ALA A 55 -1.116 -4.234 1.770 1.00 0.00 N ATOM 856 CA ALA A 55 -0.421 -4.338 3.084 1.00 0.00 C ATOM 857 C ALA A 55 -1.395 -4.056 4.231 1.00 0.00 C ATOM 858 O ALA A 55 -2.483 -3.550 4.029 1.00 0.00 O ATOM 859 CB ALA A 55 0.673 -3.273 3.035 1.00 0.00 C ATOM 0 H ALA A 55 -1.807 -3.487 1.696 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.016 -5.335 3.257 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.234 -3.284 3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.347 -3.482 2.205 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.219 -2.292 2.896 1.00 0.00 H new ATOM 865 N ASP A 56 -1.008 -4.383 5.433 1.00 0.00 N ATOM 866 CA ASP A 56 -1.899 -4.137 6.601 1.00 0.00 C ATOM 867 C ASP A 56 -1.716 -2.705 7.104 1.00 0.00 C ATOM 868 O ASP A 56 -0.612 -2.263 7.358 1.00 0.00 O ATOM 869 CB ASP A 56 -1.444 -5.139 7.661 1.00 0.00 C ATOM 870 CG ASP A 56 -2.558 -5.336 8.691 1.00 0.00 C ATOM 871 OD1 ASP A 56 -3.516 -4.583 8.648 1.00 0.00 O ATOM 872 OD2 ASP A 56 -2.433 -6.238 9.503 1.00 0.00 O ATOM 0 H ASP A 56 -0.110 -4.811 5.657 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.954 -4.257 6.353 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.195 -6.091 7.193 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.540 -4.779 8.152 1.00 0.00 H new ATOM 877 N LYS A 57 -2.785 -1.973 7.249 1.00 0.00 N ATOM 878 CA LYS A 57 -2.663 -0.570 7.733 1.00 0.00 C ATOM 879 C LYS A 57 -1.942 -0.537 9.084 1.00 0.00 C ATOM 880 O LYS A 57 -1.394 0.472 9.480 1.00 0.00 O ATOM 881 CB LYS A 57 -4.100 -0.072 7.882 1.00 0.00 C ATOM 882 CG LYS A 57 -4.684 0.223 6.499 1.00 0.00 C ATOM 883 CD LYS A 57 -5.705 1.357 6.608 1.00 0.00 C ATOM 884 CE LYS A 57 -7.101 0.768 6.816 1.00 0.00 C ATOM 885 NZ LYS A 57 -7.421 1.036 8.246 1.00 0.00 N ATOM 0 H LYS A 57 -3.736 -2.285 7.054 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.086 0.052 7.049 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.705 -0.822 8.391 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.122 0.827 8.497 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.888 0.501 5.808 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.159 -0.671 6.095 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.448 2.013 7.439 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.686 1.966 5.704 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.830 1.235 6.154 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.115 -0.301 6.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -8.366 0.661 8.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.714 0.573 8.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.407 2.061 8.419 1.00 0.00 H new ATOM 899 N SER A 58 -1.941 -1.632 9.794 1.00 0.00 N ATOM 900 CA SER A 58 -1.259 -1.659 11.118 1.00 0.00 C ATOM 901 C SER A 58 0.254 -1.521 10.939 1.00 0.00 C ATOM 902 O SER A 58 0.994 -1.396 11.894 1.00 0.00 O ATOM 903 CB SER A 58 -1.610 -3.020 11.715 1.00 0.00 C ATOM 904 OG SER A 58 -1.146 -4.047 10.849 1.00 0.00 O ATOM 0 H SER A 58 -2.383 -2.508 9.515 1.00 0.00 H new ATOM 0 HA SER A 58 -1.575 -0.839 11.762 1.00 0.00 H new ATOM 0 HB2 SER A 58 -1.155 -3.126 12.700 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.688 -3.103 11.851 1.00 0.00 H new ATOM 0 HG SER A 58 -1.504 -4.910 11.144 1.00 0.00 H new ATOM 910 N LYS A 59 0.716 -1.541 9.722 1.00 0.00 N ATOM 911 CA LYS A 59 2.178 -1.408 9.476 1.00 0.00 C ATOM 912 C LYS A 59 2.600 0.054 9.584 1.00 0.00 C ATOM 913 O LYS A 59 2.125 0.906 8.865 1.00 0.00 O ATOM 914 CB LYS A 59 2.381 -1.924 8.056 1.00 0.00 C ATOM 915 CG LYS A 59 2.756 -3.409 8.097 1.00 0.00 C ATOM 916 CD LYS A 59 4.222 -3.556 8.505 1.00 0.00 C ATOM 917 CE LYS A 59 4.318 -3.711 10.024 1.00 0.00 C ATOM 918 NZ LYS A 59 5.419 -4.689 10.242 1.00 0.00 N ATOM 0 H LYS A 59 0.143 -1.644 8.884 1.00 0.00 H new ATOM 0 HA LYS A 59 2.775 -1.961 10.201 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.470 -1.785 7.474 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.166 -1.354 7.560 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.116 -3.937 8.804 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.593 -3.863 7.120 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.662 -4.423 8.012 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.789 -2.683 8.182 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.536 -2.758 10.505 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.380 -4.073 10.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.546 -4.848 11.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 5.181 -5.589 9.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.301 -4.314 9.838 1.00 0.00 H new ATOM 932 N ASP A 60 3.493 0.341 10.483 1.00 0.00 N ATOM 933 CA ASP A 60 3.959 1.742 10.655 1.00 0.00 C ATOM 934 C ASP A 60 4.259 2.378 9.295 1.00 0.00 C ATOM 935 O ASP A 60 3.705 3.401 8.942 1.00 0.00 O ATOM 936 CB ASP A 60 5.234 1.621 11.485 1.00 0.00 C ATOM 937 CG ASP A 60 4.961 0.764 12.722 1.00 0.00 C ATOM 938 OD1 ASP A 60 3.807 0.448 12.957 1.00 0.00 O ATOM 939 OD2 ASP A 60 5.912 0.439 13.414 1.00 0.00 O ATOM 0 H ASP A 60 3.924 -0.338 11.111 1.00 0.00 H new ATOM 0 HA ASP A 60 3.211 2.374 11.134 1.00 0.00 H new ATOM 0 HB2 ASP A 60 6.028 1.173 10.888 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.580 2.610 11.785 1.00 0.00 H new ATOM 944 N TRP A 61 5.133 1.786 8.529 1.00 0.00 N ATOM 945 CA TRP A 61 5.467 2.364 7.195 1.00 0.00 C ATOM 946 C TRP A 61 4.197 2.525 6.356 1.00 0.00 C ATOM 947 O TRP A 61 4.015 3.508 5.664 1.00 0.00 O ATOM 948 CB TRP A 61 6.426 1.358 6.555 1.00 0.00 C ATOM 949 CG TRP A 61 5.675 0.175 6.037 1.00 0.00 C ATOM 950 CD1 TRP A 61 5.363 -0.918 6.761 1.00 0.00 C ATOM 951 CD2 TRP A 61 5.149 -0.058 4.699 1.00 0.00 C ATOM 952 NE1 TRP A 61 4.686 -1.815 5.954 1.00 0.00 N ATOM 953 CE2 TRP A 61 4.529 -1.328 4.671 1.00 0.00 C ATOM 954 CE3 TRP A 61 5.153 0.700 3.517 1.00 0.00 C ATOM 955 CZ2 TRP A 61 3.936 -1.827 3.510 1.00 0.00 C ATOM 956 CZ3 TRP A 61 4.554 0.200 2.349 1.00 0.00 C ATOM 957 CH2 TRP A 61 3.947 -1.063 2.346 1.00 0.00 C ATOM 0 H TRP A 61 5.630 0.928 8.768 1.00 0.00 H new ATOM 0 HA TRP A 61 5.917 3.354 7.271 1.00 0.00 H new ATOM 0 HB2 TRP A 61 6.972 1.835 5.741 1.00 0.00 H new ATOM 0 HB3 TRP A 61 7.165 1.034 7.288 1.00 0.00 H new ATOM 0 HD1 TRP A 61 5.603 -1.069 7.803 1.00 0.00 H new ATOM 0 HE1 TRP A 61 4.345 -2.724 6.268 1.00 0.00 H new ATOM 0 HE3 TRP A 61 5.620 1.674 3.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 3.471 -2.802 3.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 4.561 0.793 1.447 1.00 0.00 H new ATOM 0 HH2 TRP A 61 3.489 -1.442 1.444 1.00 0.00 H new ATOM 968 N VAL A 62 3.311 1.573 6.423 1.00 0.00 N ATOM 969 CA VAL A 62 2.050 1.674 5.644 1.00 0.00 C ATOM 970 C VAL A 62 1.205 2.840 6.163 1.00 0.00 C ATOM 971 O VAL A 62 0.864 3.745 5.428 1.00 0.00 O ATOM 972 CB VAL A 62 1.352 0.338 5.887 1.00 0.00 C ATOM 973 CG1 VAL A 62 -0.155 0.539 5.849 1.00 0.00 C ATOM 974 CG2 VAL A 62 1.746 -0.652 4.792 1.00 0.00 C ATOM 0 H VAL A 62 3.407 0.728 6.985 1.00 0.00 H new ATOM 0 HA VAL A 62 2.216 1.862 4.583 1.00 0.00 H new ATOM 0 HB VAL A 62 1.650 -0.050 6.861 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.654 -0.415 6.022 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.447 1.248 6.624 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.446 0.928 4.873 1.00 0.00 H new ATOM 0 HG21 VAL A 62 1.247 -1.605 4.967 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.447 -0.258 3.821 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.826 -0.800 4.806 1.00 0.00 H new ATOM 984 N LYS A 63 0.862 2.826 7.422 1.00 0.00 N ATOM 985 CA LYS A 63 0.046 3.931 7.977 1.00 0.00 C ATOM 986 C LYS A 63 0.530 5.264 7.411 1.00 0.00 C ATOM 987 O LYS A 63 -0.250 6.074 6.954 1.00 0.00 O ATOM 988 CB LYS A 63 0.281 3.852 9.484 1.00 0.00 C ATOM 989 CG LYS A 63 -0.961 4.346 10.215 1.00 0.00 C ATOM 990 CD LYS A 63 -0.556 5.345 11.301 1.00 0.00 C ATOM 991 CE LYS A 63 -1.598 5.334 12.421 1.00 0.00 C ATOM 992 NZ LYS A 63 -0.933 4.639 13.558 1.00 0.00 N ATOM 0 H LYS A 63 1.114 2.095 8.087 1.00 0.00 H new ATOM 0 HA LYS A 63 -1.012 3.853 7.727 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.504 2.826 9.775 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.144 4.457 9.761 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.646 4.818 9.511 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.491 3.505 10.661 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.425 5.086 11.700 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.474 6.346 10.877 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.893 6.347 12.696 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.503 4.810 12.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -1.586 4.592 14.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -0.669 3.675 13.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -0.079 5.164 13.834 1.00 0.00 H new ATOM 1006 N LYS A 64 1.815 5.492 7.415 1.00 0.00 N ATOM 1007 CA LYS A 64 2.331 6.766 6.849 1.00 0.00 C ATOM 1008 C LYS A 64 1.903 6.863 5.386 1.00 0.00 C ATOM 1009 O LYS A 64 1.522 7.911 4.905 1.00 0.00 O ATOM 1010 CB LYS A 64 3.855 6.669 6.967 1.00 0.00 C ATOM 1011 CG LYS A 64 4.512 7.560 5.908 1.00 0.00 C ATOM 1012 CD LYS A 64 5.933 7.916 6.351 1.00 0.00 C ATOM 1013 CE LYS A 64 6.895 6.803 5.930 1.00 0.00 C ATOM 1014 NZ LYS A 64 7.774 6.587 7.113 1.00 0.00 N ATOM 0 H LYS A 64 2.523 4.856 7.783 1.00 0.00 H new ATOM 0 HA LYS A 64 1.952 7.649 7.364 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.173 6.977 7.963 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.175 5.635 6.836 1.00 0.00 H new ATOM 0 HG2 LYS A 64 4.537 7.044 4.948 1.00 0.00 H new ATOM 0 HG3 LYS A 64 3.926 8.468 5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 64 6.238 8.862 5.904 1.00 0.00 H new ATOM 0 HD3 LYS A 64 5.965 8.049 7.432 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.355 5.893 5.668 1.00 0.00 H new ATOM 0 HE3 LYS A 64 7.476 7.093 5.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.462 5.837 6.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 8.280 7.468 7.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 7.194 6.305 7.929 1.00 0.00 H new ATOM 1028 N LEU A 65 1.952 5.766 4.679 1.00 0.00 N ATOM 1029 CA LEU A 65 1.535 5.786 3.252 1.00 0.00 C ATOM 1030 C LEU A 65 0.055 6.153 3.148 1.00 0.00 C ATOM 1031 O LEU A 65 -0.313 7.102 2.492 1.00 0.00 O ATOM 1032 CB LEU A 65 1.775 4.362 2.748 1.00 0.00 C ATOM 1033 CG LEU A 65 3.231 4.225 2.300 1.00 0.00 C ATOM 1034 CD1 LEU A 65 3.693 2.788 2.516 1.00 0.00 C ATOM 1035 CD2 LEU A 65 3.348 4.574 0.817 1.00 0.00 C ATOM 0 H LEU A 65 2.262 4.860 5.029 1.00 0.00 H new ATOM 0 HA LEU A 65 2.088 6.520 2.666 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.556 3.643 3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.104 4.139 1.918 1.00 0.00 H new ATOM 0 HG LEU A 65 3.853 4.904 2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 65 4.731 2.688 2.197 1.00 0.00 H new ATOM 0 HD12 LEU A 65 3.612 2.535 3.573 1.00 0.00 H new ATOM 0 HD13 LEU A 65 3.067 2.113 1.932 1.00 0.00 H new ATOM 0 HD21 LEU A 65 4.386 4.475 0.501 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.725 3.896 0.233 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.016 5.600 0.657 1.00 0.00 H new HETATM 1047 N MSE A 66 -0.796 5.406 3.789 1.00 0.00 N HETATM 1048 CA MSE A 66 -2.254 5.711 3.724 1.00 0.00 C HETATM 1049 C MSE A 66 -2.528 7.127 4.244 1.00 0.00 C HETATM 1050 O MSE A 66 -3.530 7.732 3.920 1.00 0.00 O HETATM 1051 CB MSE A 66 -2.918 4.662 4.622 1.00 0.00 C HETATM 1052 CG MSE A 66 -3.001 5.185 6.061 1.00 0.00 C HETATM 1053 SE MSE A 66 -4.806 6.179 6.134 1.00 0.00 SE HETATM 1054 CE MSE A 66 -5.672 5.039 7.618 1.00 0.00 C HETATM 0 H MSE A 66 -0.547 4.596 4.357 1.00 0.00 H new HETATM 0 HA MSE A 66 -2.639 5.675 2.705 1.00 0.00 H new HETATM 0 HB2 MSE A 66 -3.917 4.433 4.251 1.00 0.00 H new HETATM 0 HB3 MSE A 66 -2.347 3.734 4.595 1.00 0.00 H new HETATM 0 HG2 MSE A 66 -2.966 4.370 6.784 1.00 0.00 H new HETATM 0 HG3 MSE A 66 -2.170 5.851 6.291 1.00 0.00 H new HETATM 0 HE1 MSE A 66 -6.676 5.410 7.822 1.00 0.00 H new HETATM 0 HE2 MSE A 66 -5.728 4.000 7.293 1.00 0.00 H new HETATM 0 HE3 MSE A 66 -5.070 5.104 8.524 1.00 0.00 H new ATOM 1064 N GLN A 67 -1.650 7.656 5.051 1.00 0.00 N ATOM 1065 CA GLN A 67 -1.871 9.028 5.590 1.00 0.00 C ATOM 1066 C GLN A 67 -1.520 10.083 4.535 1.00 0.00 C ATOM 1067 O GLN A 67 -2.184 11.093 4.411 1.00 0.00 O ATOM 1068 CB GLN A 67 -0.930 9.137 6.790 1.00 0.00 C ATOM 1069 CG GLN A 67 -1.654 8.666 8.053 1.00 0.00 C ATOM 1070 CD GLN A 67 -2.828 9.603 8.346 1.00 0.00 C ATOM 1071 OE1 GLN A 67 -3.036 10.572 7.645 1.00 0.00 O ATOM 1072 NE2 GLN A 67 -3.610 9.351 9.360 1.00 0.00 N ATOM 0 H GLN A 67 -0.792 7.200 5.360 1.00 0.00 H new ATOM 0 HA GLN A 67 -2.911 9.197 5.868 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.039 8.532 6.622 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -0.597 10.168 6.912 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -2.013 7.646 7.920 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -0.965 8.654 8.897 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -3.435 8.537 9.949 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -4.396 9.968 9.564 1.00 0.00 H new ATOM 1081 N GLN A 68 -0.480 9.861 3.781 1.00 0.00 N ATOM 1082 CA GLN A 68 -0.083 10.856 2.743 1.00 0.00 C ATOM 1083 C GLN A 68 -0.768 10.551 1.406 1.00 0.00 C ATOM 1084 O GLN A 68 -1.027 11.434 0.614 1.00 0.00 O ATOM 1085 CB GLN A 68 1.431 10.695 2.614 1.00 0.00 C ATOM 1086 CG GLN A 68 2.129 11.547 3.675 1.00 0.00 C ATOM 1087 CD GLN A 68 2.001 10.870 5.042 1.00 0.00 C ATOM 1088 OE1 GLN A 68 0.910 10.686 5.542 1.00 0.00 O ATOM 1089 NE2 GLN A 68 3.079 10.492 5.672 1.00 0.00 N ATOM 0 H GLN A 68 0.113 9.033 3.838 1.00 0.00 H new ATOM 0 HA GLN A 68 -0.373 11.871 3.015 1.00 0.00 H new ATOM 0 HB2 GLN A 68 1.707 9.647 2.735 1.00 0.00 H new ATOM 0 HB3 GLN A 68 1.756 10.998 1.618 1.00 0.00 H new ATOM 0 HG2 GLN A 68 3.181 11.676 3.419 1.00 0.00 H new ATOM 0 HG3 GLN A 68 1.685 12.542 3.707 1.00 0.00 H new ATOM 0 HE21 GLN A 68 3.996 10.646 5.252 1.00 0.00 H new ATOM 0 HE22 GLN A 68 3.005 10.042 6.584 1.00 0.00 H new ATOM 1098 N LEU A 69 -1.055 9.306 1.148 1.00 0.00 N ATOM 1099 CA LEU A 69 -1.712 8.938 -0.139 1.00 0.00 C ATOM 1100 C LEU A 69 -3.231 9.096 -0.027 1.00 0.00 C ATOM 1101 O LEU A 69 -3.796 8.959 1.039 1.00 0.00 O ATOM 1102 CB LEU A 69 -1.351 7.470 -0.369 1.00 0.00 C ATOM 1103 CG LEU A 69 0.120 7.224 -0.034 1.00 0.00 C ATOM 1104 CD1 LEU A 69 0.305 5.769 0.394 1.00 0.00 C ATOM 1105 CD2 LEU A 69 0.981 7.491 -1.266 1.00 0.00 C ATOM 0 H LEU A 69 -0.863 8.524 1.774 1.00 0.00 H new ATOM 0 HA LEU A 69 -1.383 9.575 -0.960 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.983 6.832 0.249 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.544 7.200 -1.407 1.00 0.00 H new ATOM 0 HG LEU A 69 0.420 7.891 0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.353 5.591 0.634 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.307 5.568 1.273 1.00 0.00 H new ATOM 0 HD13 LEU A 69 0.001 5.109 -0.419 1.00 0.00 H new ATOM 0 HD21 LEU A 69 2.029 7.314 -1.023 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.678 6.824 -2.073 1.00 0.00 H new ATOM 0 HD23 LEU A 69 0.851 8.526 -1.583 1.00 0.00 H new ATOM 1117 N PRO A 70 -3.838 9.379 -1.147 1.00 0.00 N ATOM 1118 CA PRO A 70 -5.304 9.558 -1.201 1.00 0.00 C ATOM 1119 C PRO A 70 -6.001 8.202 -1.359 1.00 0.00 C ATOM 1120 O PRO A 70 -5.728 7.457 -2.279 1.00 0.00 O ATOM 1121 CB PRO A 70 -5.502 10.415 -2.446 1.00 0.00 C ATOM 1122 CG PRO A 70 -4.308 10.150 -3.318 1.00 0.00 C ATOM 1123 CD PRO A 70 -3.215 9.559 -2.458 1.00 0.00 C ATOM 0 HA PRO A 70 -5.719 10.010 -0.300 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -6.427 10.152 -2.959 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -5.570 11.472 -2.187 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -4.571 9.464 -4.123 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -3.966 11.074 -3.785 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -2.860 8.611 -2.863 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -2.353 10.223 -2.400 1.00 0.00 H new ATOM 1131 N VAL A 71 -6.902 7.877 -0.471 1.00 0.00 N ATOM 1132 CA VAL A 71 -7.614 6.570 -0.579 1.00 0.00 C ATOM 1133 C VAL A 71 -8.403 6.506 -1.889 1.00 0.00 C ATOM 1134 O VAL A 71 -9.582 6.793 -1.928 1.00 0.00 O ATOM 1135 CB VAL A 71 -8.566 6.537 0.614 1.00 0.00 C ATOM 1136 CG1 VAL A 71 -9.327 7.860 0.684 1.00 0.00 C ATOM 1137 CG2 VAL A 71 -9.560 5.387 0.441 1.00 0.00 C ATOM 0 H VAL A 71 -7.175 8.457 0.322 1.00 0.00 H new ATOM 0 HA VAL A 71 -6.925 5.725 -0.577 1.00 0.00 H new ATOM 0 HB VAL A 71 -7.998 6.390 1.533 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -10.009 7.843 1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -8.620 8.681 0.803 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -9.896 8.001 -0.235 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -10.240 5.363 1.292 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -10.131 5.535 -0.476 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -9.018 4.443 0.383 1.00 0.00 H new ATOM 1147 N THR A 72 -7.756 6.136 -2.959 1.00 0.00 N ATOM 1148 CA THR A 72 -8.458 6.052 -4.275 1.00 0.00 C ATOM 1149 C THR A 72 -9.907 5.598 -4.082 1.00 0.00 C ATOM 1150 O THR A 72 -10.212 4.814 -3.204 1.00 0.00 O ATOM 1151 CB THR A 72 -7.673 5.009 -5.076 1.00 0.00 C ATOM 1152 OG1 THR A 72 -6.441 4.739 -4.421 1.00 0.00 O ATOM 1153 CG2 THR A 72 -7.399 5.544 -6.482 1.00 0.00 C ATOM 0 H THR A 72 -6.767 5.887 -2.981 1.00 0.00 H new ATOM 0 HA THR A 72 -8.495 7.016 -4.782 1.00 0.00 H new ATOM 0 HB THR A 72 -8.256 4.091 -5.146 1.00 0.00 H new ATOM 0 HG1 THR A 72 -5.939 4.070 -4.932 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.840 4.801 -7.051 1.00 0.00 H new ATOM 0 HG22 THR A 72 -8.345 5.750 -6.984 1.00 0.00 H new ATOM 0 HG23 THR A 72 -6.817 6.463 -6.415 1.00 0.00 H new ATOM 1161 N ALA A 73 -10.803 6.087 -4.895 1.00 0.00 N ATOM 1162 CA ALA A 73 -12.234 5.687 -4.758 1.00 0.00 C ATOM 1163 C ALA A 73 -12.782 5.206 -6.103 1.00 0.00 C ATOM 1164 O ALA A 73 -12.047 4.739 -6.953 1.00 0.00 O ATOM 1165 CB ALA A 73 -12.958 6.956 -4.308 1.00 0.00 C ATOM 0 H ALA A 73 -10.607 6.746 -5.648 1.00 0.00 H new ATOM 0 HA ALA A 73 -12.367 4.868 -4.051 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -14.020 6.744 -4.184 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -12.542 7.295 -3.359 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -12.828 7.735 -5.060 1.00 0.00 H new ATOM 1171 N ARG A 74 -14.066 5.315 -6.305 1.00 0.00 N ATOM 1172 CA ARG A 74 -14.660 4.863 -7.597 1.00 0.00 C ATOM 1173 C ARG A 74 -14.752 6.035 -8.577 1.00 0.00 C ATOM 1174 CB ARG A 74 -16.056 4.354 -7.234 1.00 0.00 C ATOM 1175 CG ARG A 74 -16.974 5.543 -6.945 1.00 0.00 C ATOM 1176 CD ARG A 74 -17.795 5.873 -8.194 1.00 0.00 C ATOM 1177 NE ARG A 74 -19.213 5.834 -7.744 1.00 0.00 N ATOM 1178 CZ ARG A 74 -19.834 6.942 -7.447 1.00 0.00 C ATOM 1179 NH1 ARG A 74 -19.159 7.976 -7.027 1.00 0.00 N ATOM 1180 NH2 ARG A 74 -21.132 7.015 -7.570 1.00 0.00 N ATOM 0 H ARG A 74 -14.730 5.697 -5.632 1.00 0.00 H new ATOM 0 HA ARG A 74 -14.059 4.093 -8.081 1.00 0.00 H new ATOM 0 HB2 ARG A 74 -16.461 3.758 -8.052 1.00 0.00 H new ATOM 0 HB3 ARG A 74 -16.002 3.703 -6.362 1.00 0.00 H new ATOM 0 HG2 ARG A 74 -17.638 5.309 -6.113 1.00 0.00 H new ATOM 0 HG3 ARG A 74 -16.382 6.409 -6.647 1.00 0.00 H new ATOM 0 HD2 ARG A 74 -17.534 6.854 -8.590 1.00 0.00 H new ATOM 0 HD3 ARG A 74 -17.613 5.149 -8.989 1.00 0.00 H new ATOM 0 HE ARG A 74 -19.699 4.941 -7.668 1.00 0.00 H new ATOM 0 HH11 ARG A 74 -18.145 7.918 -6.931 1.00 0.00 H new ATOM 0 HH12 ARG A 74 -19.645 8.842 -6.795 1.00 0.00 H new ATOM 0 HH21 ARG A 74 -21.659 6.206 -7.898 1.00 0.00 H new ATOM 0 HH22 ARG A 74 -21.618 7.881 -7.338 1.00 0.00 H new TER 1194 ARG A 74