USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 329 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 GLN : amide:sc= -1.18 X(o=-1.2,f=-1.2) USER MOD Set 1.2: A 35 ASN : amide:sc= -0.0487! X(o=-1.2!,f=-1) USER MOD Single : A 3 SER OG : rot -40:sc= 0.00408 USER MOD Single : A 5 SER OG : rot 61:sc= 1.72 USER MOD Single : A 8 GLN :FLIP amide:sc= -1.06 F(o=-2.7!,f=-1.1) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0113 X(o=-0.011,f=-0.34) USER MOD Single : A 12 ASN : amide:sc= -0.536 K(o=-0.54,f=-3.8!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.0559 X(o=-0.056,f=0) USER MOD Single : A 18 ASN : amide:sc= -2.91! C(o=-2.9!,f=-4.8!) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0305 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.035 X(o=-0.035,f=-0.035) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.107 6.925 17.842 1.00 6.80 N ATOM 2 CA PRO A 1 -11.724 5.647 18.221 1.00 6.23 C ATOM 3 C PRO A 1 -10.762 4.480 18.052 1.00 6.01 C ATOM 4 O PRO A 1 -9.864 4.545 17.216 1.00 5.64 O ATOM 5 CB PRO A 1 -12.970 5.480 17.391 1.00 6.06 C ATOM 6 CG PRO A 1 -13.435 6.881 17.233 1.00 6.65 C ATOM 7 CD PRO A 1 -12.209 7.779 17.336 1.00 7.01 C ATOM 0 H2 PRO A 1 -10.394 6.788 17.126 1.00 6.80 H new ATOM 0 H3 PRO A 1 -10.647 7.359 18.642 1.00 6.80 H new ATOM 0 HA PRO A 1 -11.983 5.656 19.280 1.00 6.23 H new ATOM 0 HB2 PRO A 1 -12.759 5.011 16.430 1.00 6.06 H new ATOM 0 HB3 PRO A 1 -13.712 4.859 17.892 1.00 6.06 H new ATOM 0 HG2 PRO A 1 -13.930 7.015 16.271 1.00 6.65 H new ATOM 0 HG3 PRO A 1 -14.163 7.134 18.004 1.00 6.65 H new ATOM 0 HD2 PRO A 1 -11.956 8.204 16.365 1.00 7.01 H new ATOM 0 HD3 PRO A 1 -12.395 8.614 18.011 1.00 7.01 H new ATOM 17 N PRO A 2 -10.994 3.387 18.823 1.00 6.54 N ATOM 18 CA PRO A 2 -10.067 2.278 19.051 1.00 6.81 C ATOM 19 C PRO A 2 -8.930 2.164 18.040 1.00 6.30 C ATOM 20 O PRO A 2 -7.807 2.583 18.317 1.00 5.76 O ATOM 21 CB PRO A 2 -11.004 1.074 18.982 1.00 7.86 C ATOM 22 CG PRO A 2 -12.352 1.589 19.413 1.00 8.04 C ATOM 23 CD PRO A 2 -12.243 3.096 19.529 1.00 7.24 C ATOM 0 HA PRO A 2 -9.522 2.392 19.988 1.00 6.81 H new ATOM 0 HB2 PRO A 2 -11.044 0.665 17.972 1.00 7.86 H new ATOM 0 HB3 PRO A 2 -10.662 0.272 19.637 1.00 7.86 H new ATOM 0 HG2 PRO A 2 -13.118 1.314 18.688 1.00 8.04 H new ATOM 0 HG3 PRO A 2 -12.644 1.150 20.367 1.00 8.04 H new ATOM 0 HD2 PRO A 2 -13.094 3.599 19.070 1.00 7.24 H new ATOM 0 HD3 PRO A 2 -12.204 3.420 20.569 1.00 7.24 H new ATOM 31 N SER A 3 -9.216 1.617 16.875 1.00 6.73 N ATOM 32 CA SER A 3 -8.206 1.504 15.842 1.00 6.64 C ATOM 33 C SER A 3 -8.729 2.078 14.532 1.00 6.39 C ATOM 34 O SER A 3 -7.992 2.201 13.554 1.00 6.48 O ATOM 35 CB SER A 3 -7.798 0.036 15.666 1.00 7.93 C ATOM 36 OG SER A 3 -6.521 -0.070 15.060 1.00 8.52 O ATOM 0 H SER A 3 -10.132 1.247 16.621 1.00 6.73 H new ATOM 0 HA SER A 3 -7.326 2.075 16.140 1.00 6.64 H new ATOM 0 HB2 SER A 3 -7.786 -0.460 16.637 1.00 7.93 H new ATOM 0 HB3 SER A 3 -8.538 -0.479 15.054 1.00 7.93 H new ATOM 0 HG SER A 3 -6.439 0.600 14.350 1.00 8.52 H new ATOM 42 N VAL A 4 -10.000 2.447 14.523 1.00 6.40 N ATOM 43 CA VAL A 4 -10.632 2.959 13.324 1.00 6.60 C ATOM 44 C VAL A 4 -10.161 4.377 12.990 1.00 5.64 C ATOM 45 O VAL A 4 -9.938 4.688 11.821 1.00 5.94 O ATOM 46 CB VAL A 4 -12.171 2.903 13.438 1.00 7.26 C ATOM 47 CG1 VAL A 4 -12.677 3.770 14.575 1.00 7.27 C ATOM 48 CG2 VAL A 4 -12.828 3.296 12.123 1.00 8.21 C ATOM 0 H VAL A 4 -10.613 2.400 15.337 1.00 6.40 H new ATOM 0 HA VAL A 4 -10.327 2.313 12.501 1.00 6.60 H new ATOM 0 HB VAL A 4 -12.446 1.872 13.662 1.00 7.26 H new ATOM 0 HG11 VAL A 4 -13.764 3.706 14.625 1.00 7.27 H new ATOM 0 HG12 VAL A 4 -12.249 3.423 15.515 1.00 7.27 H new ATOM 0 HG13 VAL A 4 -12.382 4.805 14.402 1.00 7.27 H new ATOM 0 HG21 VAL A 4 -13.912 3.249 12.229 1.00 8.21 H new ATOM 0 HG22 VAL A 4 -12.533 4.312 11.858 1.00 8.21 H new ATOM 0 HG23 VAL A 4 -12.510 2.610 11.338 1.00 8.21 H new ATOM 58 N SER A 5 -9.982 5.240 13.995 1.00 4.77 N ATOM 59 CA SER A 5 -9.516 6.597 13.716 1.00 4.08 C ATOM 60 C SER A 5 -8.067 6.619 13.263 1.00 3.34 C ATOM 61 O SER A 5 -7.634 7.566 12.613 1.00 3.23 O ATOM 62 CB SER A 5 -9.670 7.487 14.934 1.00 4.20 C ATOM 63 OG SER A 5 -9.064 6.904 16.076 1.00 4.47 O ATOM 0 H SER A 5 -10.147 5.031 14.979 1.00 4.77 H new ATOM 0 HA SER A 5 -10.138 6.978 12.906 1.00 4.08 H new ATOM 0 HB2 SER A 5 -9.219 8.459 14.736 1.00 4.20 H new ATOM 0 HB3 SER A 5 -10.728 7.660 15.129 1.00 4.20 H new ATOM 0 HG SER A 5 -8.104 6.788 15.914 1.00 4.47 H new ATOM 69 N GLU A 6 -7.330 5.564 13.581 1.00 3.43 N ATOM 70 CA GLU A 6 -5.908 5.506 13.279 1.00 3.30 C ATOM 71 C GLU A 6 -5.664 5.513 11.771 1.00 3.39 C ATOM 72 O GLU A 6 -4.533 5.651 11.313 1.00 3.52 O ATOM 73 CB GLU A 6 -5.281 4.266 13.916 1.00 4.24 C ATOM 74 CG GLU A 6 -5.641 4.094 15.384 1.00 4.80 C ATOM 75 CD GLU A 6 -5.398 5.344 16.207 1.00 5.80 C ATOM 76 OE1 GLU A 6 -4.245 5.552 16.654 1.00 6.37 O ATOM 77 OE2 GLU A 6 -6.347 6.131 16.400 1.00 6.26 O ATOM 0 H GLU A 6 -7.695 4.735 14.049 1.00 3.43 H new ATOM 0 HA GLU A 6 -5.436 6.394 13.699 1.00 3.30 H new ATOM 0 HB2 GLU A 6 -5.602 3.382 13.365 1.00 4.24 H new ATOM 0 HB3 GLU A 6 -4.197 4.326 13.820 1.00 4.24 H new ATOM 0 HG2 GLU A 6 -6.691 3.812 15.464 1.00 4.80 H new ATOM 0 HG3 GLU A 6 -5.058 3.273 15.801 1.00 4.80 H new ATOM 84 N ILE A 7 -6.738 5.364 11.007 1.00 3.83 N ATOM 85 CA ILE A 7 -6.666 5.414 9.558 1.00 4.52 C ATOM 86 C ILE A 7 -6.843 6.851 9.059 1.00 4.61 C ATOM 87 O ILE A 7 -6.109 7.305 8.182 1.00 5.08 O ATOM 88 CB ILE A 7 -7.729 4.497 8.893 1.00 5.63 C ATOM 89 CG1 ILE A 7 -7.330 3.018 8.981 1.00 6.10 C ATOM 90 CG2 ILE A 7 -7.952 4.881 7.435 1.00 6.54 C ATOM 91 CD1 ILE A 7 -7.202 2.482 10.389 1.00 6.18 C ATOM 0 H ILE A 7 -7.677 5.206 11.374 1.00 3.83 H new ATOM 0 HA ILE A 7 -5.679 5.050 9.274 1.00 4.52 H new ATOM 0 HB ILE A 7 -8.660 4.639 9.442 1.00 5.63 H new ATOM 0 HG12 ILE A 7 -8.070 2.423 8.446 1.00 6.10 H new ATOM 0 HG13 ILE A 7 -6.379 2.881 8.466 1.00 6.10 H new ATOM 0 HG21 ILE A 7 -8.701 4.222 6.996 1.00 6.54 H new ATOM 0 HG22 ILE A 7 -8.299 5.913 7.379 1.00 6.54 H new ATOM 0 HG23 ILE A 7 -7.016 4.783 6.886 1.00 6.54 H new ATOM 0 HD11 ILE A 7 -6.917 1.430 10.354 1.00 6.18 H new ATOM 0 HD12 ILE A 7 -6.439 3.047 10.925 1.00 6.18 H new ATOM 0 HD13 ILE A 7 -8.157 2.582 10.905 1.00 6.18 H new ATOM 103 N GLN A 8 -7.797 7.578 9.641 1.00 4.60 N ATOM 104 CA GLN A 8 -8.113 8.917 9.155 1.00 5.35 C ATOM 105 C GLN A 8 -7.253 9.950 9.855 1.00 4.94 C ATOM 106 O GLN A 8 -6.783 10.902 9.232 1.00 5.66 O ATOM 107 CB GLN A 8 -9.593 9.272 9.358 1.00 6.24 C ATOM 108 CG GLN A 8 -10.563 8.378 8.604 1.00 6.35 C ATOM 109 CD GLN A 8 -10.730 7.026 9.260 1.00 6.13 C ATOM 110 OE1 GLN A 8 -10.670 7.004 10.582 1.00 6.54 O flip ATOM 111 NE2 GLN A 8 -10.940 6.017 8.587 1.00 5.87 N flip ATOM 0 H GLN A 8 -8.355 7.267 10.436 1.00 4.60 H new ATOM 0 HA GLN A 8 -7.905 8.923 8.085 1.00 5.35 H new ATOM 0 HB2 GLN A 8 -9.823 9.221 10.422 1.00 6.24 H new ATOM 0 HB3 GLN A 8 -9.752 10.304 9.046 1.00 6.24 H new ATOM 0 HG2 GLN A 8 -11.533 8.871 8.541 1.00 6.35 H new ATOM 0 HG3 GLN A 8 -10.208 8.242 7.582 1.00 6.35 H new ATOM 0 HE21 GLN A 8 -10.978 6.081 7.570 1.00 5.87 H new ATOM 0 HE22 GLN A 8 -11.076 5.117 9.047 1.00 5.87 H new ATOM 120 N LEU A 9 -7.044 9.764 11.150 1.00 4.15 N ATOM 121 CA LEU A 9 -6.261 10.712 11.927 1.00 4.29 C ATOM 122 C LEU A 9 -4.780 10.552 11.616 1.00 3.89 C ATOM 123 O LEU A 9 -4.008 11.507 11.706 1.00 4.61 O ATOM 124 CB LEU A 9 -6.490 10.530 13.434 1.00 4.23 C ATOM 125 CG LEU A 9 -7.951 10.421 13.888 1.00 4.89 C ATOM 126 CD1 LEU A 9 -8.059 10.663 15.382 1.00 5.68 C ATOM 127 CD2 LEU A 9 -8.852 11.376 13.120 1.00 5.35 C ATOM 0 H LEU A 9 -7.403 8.971 11.682 1.00 4.15 H new ATOM 0 HA LEU A 9 -6.588 11.714 11.649 1.00 4.29 H new ATOM 0 HB2 LEU A 9 -5.964 9.631 13.755 1.00 4.23 H new ATOM 0 HB3 LEU A 9 -6.031 11.371 13.954 1.00 4.23 H new ATOM 0 HG LEU A 9 -8.292 9.409 13.671 1.00 4.89 H new ATOM 0 HD11 LEU A 9 -9.102 10.582 15.689 1.00 5.68 H new ATOM 0 HD12 LEU A 9 -7.465 9.920 15.915 1.00 5.68 H new ATOM 0 HD13 LEU A 9 -7.688 11.661 15.617 1.00 5.68 H new ATOM 0 HD21 LEU A 9 -9.879 11.269 13.470 1.00 5.35 H new ATOM 0 HD22 LEU A 9 -8.518 12.401 13.282 1.00 5.35 H new ATOM 0 HD23 LEU A 9 -8.806 11.144 12.056 1.00 5.35 H new ATOM 139 N MET A 10 -4.385 9.343 11.234 1.00 3.12 N ATOM 140 CA MET A 10 -2.987 9.056 10.972 1.00 3.13 C ATOM 141 C MET A 10 -2.785 8.508 9.565 1.00 3.16 C ATOM 142 O MET A 10 -2.778 7.301 9.357 1.00 2.77 O ATOM 143 CB MET A 10 -2.447 8.059 11.997 1.00 3.04 C ATOM 144 CG MET A 10 -2.509 8.571 13.422 1.00 3.79 C ATOM 145 SD MET A 10 -1.724 7.455 14.601 1.00 4.36 S ATOM 146 CE MET A 10 -2.084 8.296 16.144 1.00 5.35 C ATOM 0 H MET A 10 -5.013 8.551 11.100 1.00 3.12 H new ATOM 0 HA MET A 10 -2.437 9.993 11.055 1.00 3.13 H new ATOM 0 HB2 MET A 10 -3.016 7.132 11.926 1.00 3.04 H new ATOM 0 HB3 MET A 10 -1.413 7.818 11.750 1.00 3.04 H new ATOM 0 HG2 MET A 10 -2.025 9.546 13.474 1.00 3.79 H new ATOM 0 HG3 MET A 10 -3.551 8.717 13.706 1.00 3.79 H new ATOM 0 HE1 MET A 10 -1.663 7.729 16.974 1.00 5.35 H new ATOM 0 HE2 MET A 10 -1.644 9.293 16.126 1.00 5.35 H new ATOM 0 HE3 MET A 10 -3.164 8.378 16.271 1.00 5.35 H new ATOM 156 N HIS A 11 -2.632 9.399 8.595 1.00 4.05 N ATOM 157 CA HIS A 11 -2.254 8.984 7.249 1.00 4.55 C ATOM 158 C HIS A 11 -0.743 9.013 7.129 1.00 4.68 C ATOM 159 O HIS A 11 -0.174 8.587 6.124 1.00 5.12 O ATOM 160 CB HIS A 11 -2.901 9.865 6.176 1.00 5.74 C ATOM 161 CG HIS A 11 -4.336 9.539 5.917 1.00 6.26 C ATOM 162 ND1 HIS A 11 -4.729 8.540 5.059 1.00 6.93 N ATOM 163 CD2 HIS A 11 -5.475 10.082 6.405 1.00 6.58 C ATOM 164 CE1 HIS A 11 -6.046 8.482 5.025 1.00 7.56 C ATOM 165 NE2 HIS A 11 -6.524 9.408 5.834 1.00 7.39 N ATOM 0 H HIS A 11 -2.762 10.404 8.711 1.00 4.05 H new ATOM 0 HA HIS A 11 -2.618 7.970 7.084 1.00 4.55 H new ATOM 0 HB2 HIS A 11 -2.824 10.909 6.480 1.00 5.74 H new ATOM 0 HB3 HIS A 11 -2.341 9.762 5.247 1.00 5.74 H new ATOM 0 HD2 HIS A 11 -5.545 10.895 7.113 1.00 6.58 H new ATOM 0 HE1 HIS A 11 -6.633 7.794 4.435 1.00 7.56 H new ATOM 0 HE2 HIS A 11 -7.512 9.592 6.007 1.00 7.39 H new ATOM 174 N ASN A 12 -0.105 9.506 8.184 1.00 4.58 N ATOM 175 CA ASN A 12 1.343 9.426 8.344 1.00 5.02 C ATOM 176 C ASN A 12 1.747 8.004 8.740 1.00 4.43 C ATOM 177 O ASN A 12 2.658 7.802 9.544 1.00 4.99 O ATOM 178 CB ASN A 12 1.796 10.434 9.407 1.00 5.61 C ATOM 179 CG ASN A 12 1.065 10.280 10.737 1.00 5.42 C ATOM 180 OD1 ASN A 12 0.636 9.189 11.114 1.00 5.12 O ATOM 181 ND2 ASN A 12 0.912 11.384 11.453 1.00 5.94 N ATOM 0 H ASN A 12 -0.579 9.975 8.956 1.00 4.58 H new ATOM 0 HA ASN A 12 1.829 9.669 7.399 1.00 5.02 H new ATOM 0 HB2 ASN A 12 2.867 10.319 9.574 1.00 5.61 H new ATOM 0 HB3 ASN A 12 1.639 11.444 9.029 1.00 5.61 H new ATOM 0 HD21 ASN A 12 0.425 11.348 12.349 1.00 5.94 H new ATOM 0 HD22 ASN A 12 1.281 12.270 11.109 1.00 5.94 H new ATOM 188 N ARG A 13 1.065 7.041 8.126 1.00 3.63 N ATOM 189 CA ARG A 13 1.156 5.626 8.464 1.00 3.51 C ATOM 190 C ARG A 13 2.603 5.160 8.610 1.00 3.96 C ATOM 191 O ARG A 13 2.988 4.624 9.647 1.00 4.66 O ATOM 192 CB ARG A 13 0.444 4.818 7.379 1.00 3.48 C ATOM 193 CG ARG A 13 -1.040 5.139 7.253 1.00 3.32 C ATOM 194 CD ARG A 13 -1.834 4.617 8.438 1.00 3.24 C ATOM 195 NE ARG A 13 -1.754 3.164 8.538 1.00 3.95 N ATOM 196 CZ ARG A 13 -1.952 2.479 9.660 1.00 4.46 C ATOM 197 NH1 ARG A 13 -2.219 3.116 10.793 1.00 4.33 N ATOM 198 NH2 ARG A 13 -1.897 1.154 9.645 1.00 5.45 N ATOM 0 H ARG A 13 0.418 7.229 7.360 1.00 3.63 H new ATOM 0 HA ARG A 13 0.677 5.469 9.430 1.00 3.51 H new ATOM 0 HB2 ARG A 13 0.930 5.005 6.421 1.00 3.48 H new ATOM 0 HB3 ARG A 13 0.560 3.756 7.594 1.00 3.48 H new ATOM 0 HG2 ARG A 13 -1.173 6.218 7.174 1.00 3.32 H new ATOM 0 HG3 ARG A 13 -1.429 4.702 6.334 1.00 3.32 H new ATOM 0 HD2 ARG A 13 -1.457 5.067 9.356 1.00 3.24 H new ATOM 0 HD3 ARG A 13 -2.877 4.919 8.340 1.00 3.24 H new ATOM 0 HE ARG A 13 -1.532 2.639 7.692 1.00 3.95 H new ATOM 0 HH11 ARG A 13 -2.273 4.135 10.805 1.00 4.33 H new ATOM 0 HH12 ARG A 13 -2.370 2.587 11.652 1.00 4.33 H new ATOM 0 HH21 ARG A 13 -1.703 0.661 8.773 1.00 5.45 H new ATOM 0 HH22 ARG A 13 -2.049 0.627 10.505 1.00 5.45 H new ATOM 212 N GLY A 14 3.400 5.372 7.575 1.00 3.81 N ATOM 213 CA GLY A 14 4.789 4.978 7.634 1.00 4.29 C ATOM 214 C GLY A 14 5.605 5.558 6.503 1.00 4.26 C ATOM 215 O GLY A 14 6.690 6.096 6.734 1.00 4.81 O ATOM 0 H GLY A 14 3.111 5.808 6.699 1.00 3.81 H new ATOM 0 HA2 GLY A 14 5.214 5.298 8.585 1.00 4.29 H new ATOM 0 HA3 GLY A 14 4.856 3.890 7.605 1.00 4.29 H new ATOM 219 N LYS A 15 5.085 5.421 5.278 1.00 3.86 N ATOM 220 CA LYS A 15 5.727 5.945 4.061 1.00 4.24 C ATOM 221 C LYS A 15 6.913 5.078 3.634 1.00 3.85 C ATOM 222 O LYS A 15 7.111 4.841 2.444 1.00 4.30 O ATOM 223 CB LYS A 15 6.182 7.399 4.240 1.00 5.12 C ATOM 224 CG LYS A 15 5.049 8.378 4.499 1.00 5.79 C ATOM 225 CD LYS A 15 5.574 9.791 4.707 1.00 6.54 C ATOM 226 CE LYS A 15 6.304 10.297 3.473 1.00 7.32 C ATOM 227 NZ LYS A 15 6.909 11.640 3.684 1.00 8.35 N ATOM 0 H LYS A 15 4.203 4.942 5.099 1.00 3.86 H new ATOM 0 HA LYS A 15 4.974 5.915 3.274 1.00 4.24 H new ATOM 0 HB2 LYS A 15 6.887 7.448 5.070 1.00 5.12 H new ATOM 0 HB3 LYS A 15 6.721 7.712 3.346 1.00 5.12 H new ATOM 0 HG2 LYS A 15 4.356 8.366 3.658 1.00 5.79 H new ATOM 0 HG3 LYS A 15 4.488 8.063 5.379 1.00 5.79 H new ATOM 0 HD2 LYS A 15 4.745 10.459 4.941 1.00 6.54 H new ATOM 0 HD3 LYS A 15 6.248 9.808 5.563 1.00 6.54 H new ATOM 0 HE2 LYS A 15 7.086 9.588 3.200 1.00 7.32 H new ATOM 0 HE3 LYS A 15 5.608 10.342 2.635 1.00 7.32 H new ATOM 0 HZ1 LYS A 15 7.395 11.942 2.816 1.00 8.35 H new ATOM 0 HZ2 LYS A 15 6.162 12.324 3.918 1.00 8.35 H new ATOM 0 HZ3 LYS A 15 7.594 11.593 4.466 1.00 8.35 H new ATOM 241 N HIS A 16 7.683 4.618 4.617 1.00 3.42 N ATOM 242 CA HIS A 16 8.877 3.801 4.388 1.00 3.29 C ATOM 243 C HIS A 16 8.589 2.626 3.461 1.00 3.28 C ATOM 244 O HIS A 16 8.834 2.683 2.257 1.00 3.96 O ATOM 245 CB HIS A 16 9.391 3.271 5.732 1.00 3.19 C ATOM 246 CG HIS A 16 10.715 2.560 5.649 1.00 3.64 C ATOM 247 ND1 HIS A 16 11.920 3.223 5.596 1.00 4.15 N ATOM 248 CD2 HIS A 16 11.016 1.240 5.623 1.00 4.09 C ATOM 249 CE1 HIS A 16 12.902 2.345 5.540 1.00 4.69 C ATOM 250 NE2 HIS A 16 12.384 1.132 5.557 1.00 4.72 N ATOM 0 H HIS A 16 7.497 4.802 5.603 1.00 3.42 H new ATOM 0 HA HIS A 16 9.629 4.429 3.911 1.00 3.29 H new ATOM 0 HB2 HIS A 16 9.482 4.105 6.428 1.00 3.19 H new ATOM 0 HB3 HIS A 16 8.650 2.588 6.148 1.00 3.19 H new ATOM 0 HD2 HIS A 16 10.311 0.423 5.649 1.00 4.09 H new ATOM 0 HE1 HIS A 16 13.955 2.580 5.489 1.00 4.69 H new ATOM 0 HE2 HIS A 16 12.911 0.259 5.526 1.00 4.72 H new ATOM 259 N LEU A 17 8.066 1.569 4.042 1.00 2.85 N ATOM 260 CA LEU A 17 7.695 0.383 3.310 1.00 3.18 C ATOM 261 C LEU A 17 6.567 -0.288 4.059 1.00 2.78 C ATOM 262 O LEU A 17 6.777 -1.200 4.856 1.00 3.39 O ATOM 263 CB LEU A 17 8.894 -0.561 3.147 1.00 3.74 C ATOM 264 CG LEU A 17 8.557 -1.966 2.661 1.00 4.27 C ATOM 265 CD1 LEU A 17 8.173 -1.925 1.198 1.00 4.88 C ATOM 266 CD2 LEU A 17 9.728 -2.907 2.891 1.00 4.78 C ATOM 0 H LEU A 17 7.886 1.510 5.044 1.00 2.85 H new ATOM 0 HA LEU A 17 7.368 0.648 2.305 1.00 3.18 H new ATOM 0 HB2 LEU A 17 9.597 -0.111 2.446 1.00 3.74 H new ATOM 0 HB3 LEU A 17 9.406 -0.639 4.106 1.00 3.74 H new ATOM 0 HG LEU A 17 7.709 -2.345 3.232 1.00 4.27 H new ATOM 0 HD11 LEU A 17 7.933 -2.932 0.856 1.00 4.88 H new ATOM 0 HD12 LEU A 17 7.303 -1.281 1.068 1.00 4.88 H new ATOM 0 HD13 LEU A 17 9.006 -1.532 0.614 1.00 4.88 H new ATOM 0 HD21 LEU A 17 9.468 -3.905 2.538 1.00 4.78 H new ATOM 0 HD22 LEU A 17 10.599 -2.544 2.345 1.00 4.78 H new ATOM 0 HD23 LEU A 17 9.958 -2.948 3.956 1.00 4.78 H new ATOM 278 N ASN A 18 5.364 0.199 3.840 1.00 2.19 N ATOM 279 CA ASN A 18 4.218 -0.310 4.545 1.00 1.93 C ATOM 280 C ASN A 18 3.619 -1.435 3.741 1.00 2.25 C ATOM 281 O ASN A 18 2.447 -1.402 3.374 1.00 2.30 O ATOM 282 CB ASN A 18 3.199 0.796 4.773 1.00 1.95 C ATOM 283 CG ASN A 18 3.751 1.961 5.571 1.00 2.28 C ATOM 284 OD1 ASN A 18 3.274 3.088 5.451 1.00 2.71 O ATOM 285 ND2 ASN A 18 4.794 1.718 6.345 1.00 2.47 N ATOM 0 H ASN A 18 5.159 0.947 3.178 1.00 2.19 H new ATOM 0 HA ASN A 18 4.521 -0.684 5.523 1.00 1.93 H new ATOM 0 HB2 ASN A 18 2.845 1.160 3.808 1.00 1.95 H new ATOM 0 HB3 ASN A 18 2.335 0.384 5.294 1.00 1.95 H new ATOM 0 HD21 ASN A 18 5.230 2.478 6.867 1.00 2.47 H new ATOM 0 HD22 ASN A 18 5.163 0.770 6.421 1.00 2.47 H new ATOM 292 N SER A 19 4.444 -2.436 3.482 1.00 2.89 N ATOM 293 CA SER A 19 4.084 -3.557 2.636 1.00 3.53 C ATOM 294 C SER A 19 2.942 -4.370 3.236 1.00 3.72 C ATOM 295 O SER A 19 2.405 -5.262 2.588 1.00 4.14 O ATOM 296 CB SER A 19 5.319 -4.428 2.419 1.00 4.45 C ATOM 297 OG SER A 19 5.992 -4.649 3.647 1.00 5.09 O ATOM 0 H SER A 19 5.391 -2.492 3.858 1.00 2.89 H new ATOM 0 HA SER A 19 3.730 -3.178 1.677 1.00 3.53 H new ATOM 0 HB2 SER A 19 5.026 -5.382 1.981 1.00 4.45 H new ATOM 0 HB3 SER A 19 5.992 -3.945 1.710 1.00 4.45 H new ATOM 0 HG SER A 19 6.780 -5.210 3.492 1.00 5.09 H new ATOM 303 N MET A 20 2.541 -4.025 4.452 1.00 3.63 N ATOM 304 CA MET A 20 1.491 -4.732 5.131 1.00 4.17 C ATOM 305 C MET A 20 0.169 -4.077 4.811 1.00 3.62 C ATOM 306 O MET A 20 -0.877 -4.712 4.811 1.00 4.03 O ATOM 307 CB MET A 20 1.748 -4.728 6.633 1.00 4.80 C ATOM 308 CG MET A 20 2.109 -3.365 7.195 1.00 4.40 C ATOM 309 SD MET A 20 2.263 -3.365 8.993 1.00 5.36 S ATOM 310 CE MET A 20 2.700 -1.655 9.301 1.00 5.65 C ATOM 0 H MET A 20 2.939 -3.250 4.983 1.00 3.63 H new ATOM 0 HA MET A 20 1.464 -5.769 4.795 1.00 4.17 H new ATOM 0 HB2 MET A 20 0.858 -5.096 7.144 1.00 4.80 H new ATOM 0 HB3 MET A 20 2.555 -5.426 6.855 1.00 4.80 H new ATOM 0 HG2 MET A 20 3.050 -3.034 6.755 1.00 4.40 H new ATOM 0 HG3 MET A 20 1.347 -2.643 6.901 1.00 4.40 H new ATOM 0 HE1 MET A 20 2.829 -1.500 10.372 1.00 5.65 H new ATOM 0 HE2 MET A 20 3.631 -1.419 8.785 1.00 5.65 H new ATOM 0 HE3 MET A 20 1.906 -1.005 8.933 1.00 5.65 H new ATOM 320 N GLU A 21 0.245 -2.791 4.547 1.00 2.82 N ATOM 321 CA GLU A 21 -0.882 -2.042 4.039 1.00 2.45 C ATOM 322 C GLU A 21 -1.145 -2.452 2.610 1.00 1.91 C ATOM 323 O GLU A 21 -2.230 -2.910 2.253 1.00 2.00 O ATOM 324 CB GLU A 21 -0.564 -0.551 4.047 1.00 2.25 C ATOM 325 CG GLU A 21 -0.127 -0.021 5.390 1.00 2.89 C ATOM 326 CD GLU A 21 -0.187 1.492 5.429 1.00 3.67 C ATOM 327 OE1 GLU A 21 0.544 2.135 4.646 1.00 3.98 O ATOM 328 OE2 GLU A 21 -0.987 2.040 6.215 1.00 4.31 O ATOM 0 H GLU A 21 1.090 -2.236 4.679 1.00 2.82 H new ATOM 0 HA GLU A 21 -1.750 -2.243 4.668 1.00 2.45 H new ATOM 0 HB2 GLU A 21 0.222 -0.354 3.318 1.00 2.25 H new ATOM 0 HB3 GLU A 21 -1.447 -0.001 3.721 1.00 2.25 H new ATOM 0 HG2 GLU A 21 -0.766 -0.433 6.171 1.00 2.89 H new ATOM 0 HG3 GLU A 21 0.890 -0.353 5.601 1.00 2.89 H new ATOM 335 N ARG A 22 -0.087 -2.297 1.829 1.00 1.71 N ATOM 336 CA ARG A 22 -0.106 -2.423 0.381 1.00 1.84 C ATOM 337 C ARG A 22 -0.841 -3.649 -0.098 1.00 2.09 C ATOM 338 O ARG A 22 -1.923 -3.546 -0.662 1.00 1.80 O ATOM 339 CB ARG A 22 1.320 -2.520 -0.126 1.00 2.59 C ATOM 340 CG ARG A 22 2.285 -1.473 0.426 1.00 2.85 C ATOM 341 CD ARG A 22 1.805 -0.059 0.181 1.00 2.77 C ATOM 342 NE ARG A 22 1.913 0.797 1.369 1.00 2.85 N ATOM 343 CZ ARG A 22 2.068 2.122 1.314 1.00 3.71 C ATOM 344 NH1 ARG A 22 2.342 2.713 0.157 1.00 4.62 N ATOM 345 NH2 ARG A 22 1.982 2.854 2.420 1.00 3.92 N ATOM 0 H ARG A 22 0.837 -2.073 2.198 1.00 1.71 H new ATOM 0 HA ARG A 22 -0.624 -1.544 -0.002 1.00 1.84 H new ATOM 0 HB2 ARG A 22 1.707 -3.510 0.116 1.00 2.59 H new ATOM 0 HB3 ARG A 22 1.307 -2.440 -1.213 1.00 2.59 H new ATOM 0 HG2 ARG A 22 2.413 -1.630 1.497 1.00 2.85 H new ATOM 0 HG3 ARG A 22 3.264 -1.606 -0.035 1.00 2.85 H new ATOM 0 HD2 ARG A 22 2.385 0.380 -0.631 1.00 2.77 H new ATOM 0 HD3 ARG A 22 0.766 -0.086 -0.148 1.00 2.77 H new ATOM 0 HE ARG A 22 1.867 0.355 2.287 1.00 2.85 H new ATOM 0 HH11 ARG A 22 2.434 2.155 -0.692 1.00 4.62 H new ATOM 0 HH12 ARG A 22 2.460 3.725 0.117 1.00 4.62 H new ATOM 0 HH21 ARG A 22 1.797 2.404 3.316 1.00 3.92 H new ATOM 0 HH22 ARG A 22 2.101 3.866 2.372 1.00 3.92 H new ATOM 359 N VAL A 23 -0.244 -4.801 0.155 1.00 2.84 N ATOM 360 CA VAL A 23 -0.667 -6.057 -0.428 1.00 3.44 C ATOM 361 C VAL A 23 -2.132 -6.358 -0.146 1.00 3.21 C ATOM 362 O VAL A 23 -2.697 -7.252 -0.754 1.00 3.61 O ATOM 363 CB VAL A 23 0.168 -7.175 0.170 1.00 4.45 C ATOM 364 CG1 VAL A 23 1.623 -7.083 -0.260 1.00 4.83 C ATOM 365 CG2 VAL A 23 0.021 -7.031 1.644 1.00 4.66 C ATOM 0 H VAL A 23 0.558 -4.889 0.779 1.00 2.84 H new ATOM 0 HA VAL A 23 -0.535 -5.984 -1.507 1.00 3.44 H new ATOM 0 HB VAL A 23 -0.170 -8.153 -0.173 1.00 4.45 H new ATOM 0 HG11 VAL A 23 2.187 -7.900 0.189 1.00 4.83 H new ATOM 0 HG12 VAL A 23 1.686 -7.151 -1.346 1.00 4.83 H new ATOM 0 HG13 VAL A 23 2.040 -6.131 0.068 1.00 4.83 H new ATOM 0 HG21 VAL A 23 0.599 -7.808 2.145 1.00 4.66 H new ATOM 0 HG22 VAL A 23 0.386 -6.051 1.952 1.00 4.66 H new ATOM 0 HG23 VAL A 23 -1.030 -7.128 1.916 1.00 4.66 H new ATOM 375 N GLU A 24 -2.724 -5.647 0.811 1.00 2.83 N ATOM 376 CA GLU A 24 -4.131 -5.811 1.119 1.00 3.01 C ATOM 377 C GLU A 24 -4.960 -4.870 0.278 1.00 2.32 C ATOM 378 O GLU A 24 -5.982 -5.259 -0.293 1.00 2.43 O ATOM 379 CB GLU A 24 -4.401 -5.518 2.588 1.00 3.49 C ATOM 380 CG GLU A 24 -3.336 -6.060 3.505 1.00 4.04 C ATOM 381 CD GLU A 24 -3.798 -6.162 4.945 1.00 4.75 C ATOM 382 OE1 GLU A 24 -4.268 -5.149 5.507 1.00 5.15 O ATOM 383 OE2 GLU A 24 -3.705 -7.264 5.522 1.00 5.18 O ATOM 0 H GLU A 24 -2.245 -4.952 1.384 1.00 2.83 H new ATOM 0 HA GLU A 24 -4.403 -6.844 0.901 1.00 3.01 H new ATOM 0 HB2 GLU A 24 -4.479 -4.440 2.729 1.00 3.49 H new ATOM 0 HB3 GLU A 24 -5.364 -5.946 2.867 1.00 3.49 H new ATOM 0 HG2 GLU A 24 -3.029 -7.046 3.156 1.00 4.04 H new ATOM 0 HG3 GLU A 24 -2.458 -5.417 3.455 1.00 4.04 H new ATOM 390 N TRP A 25 -4.540 -3.618 0.186 1.00 1.79 N ATOM 391 CA TRP A 25 -5.300 -2.693 -0.613 1.00 1.68 C ATOM 392 C TRP A 25 -5.109 -2.918 -2.086 1.00 1.52 C ATOM 393 O TRP A 25 -5.914 -2.446 -2.879 1.00 1.85 O ATOM 394 CB TRP A 25 -5.090 -1.231 -0.294 1.00 2.10 C ATOM 395 CG TRP A 25 -3.700 -0.702 -0.176 1.00 1.95 C ATOM 396 CD1 TRP A 25 -3.045 -0.426 0.970 1.00 1.96 C ATOM 397 CD2 TRP A 25 -2.840 -0.288 -1.238 1.00 2.26 C ATOM 398 NE1 TRP A 25 -1.836 0.152 0.703 1.00 2.01 N ATOM 399 CE2 TRP A 25 -1.684 0.245 -0.657 1.00 2.37 C ATOM 400 CE3 TRP A 25 -2.937 -0.322 -2.618 1.00 2.76 C ATOM 401 CZ2 TRP A 25 -0.639 0.755 -1.419 1.00 3.06 C ATOM 402 CZ3 TRP A 25 -1.903 0.177 -3.380 1.00 3.51 C ATOM 403 CH2 TRP A 25 -0.766 0.716 -2.777 1.00 3.67 C ATOM 0 H TRP A 25 -3.709 -3.237 0.638 1.00 1.79 H new ATOM 0 HA TRP A 25 -6.329 -2.920 -0.335 1.00 1.68 H new ATOM 0 HB2 TRP A 25 -5.597 -0.651 -1.065 1.00 2.10 H new ATOM 0 HB3 TRP A 25 -5.600 -1.024 0.647 1.00 2.10 H new ATOM 0 HD1 TRP A 25 -3.423 -0.633 1.960 1.00 1.96 H new ATOM 0 HE1 TRP A 25 -1.159 0.463 1.400 1.00 2.01 H new ATOM 0 HE3 TRP A 25 -3.814 -0.736 -3.093 1.00 2.76 H new ATOM 0 HZ2 TRP A 25 0.243 1.168 -0.952 1.00 3.06 H new ATOM 0 HZ3 TRP A 25 -1.974 0.151 -4.457 1.00 3.51 H new ATOM 0 HH2 TRP A 25 0.027 1.109 -3.396 1.00 3.67 H new ATOM 414 N LEU A 26 -4.062 -3.641 -2.463 1.00 1.68 N ATOM 415 CA LEU A 26 -3.860 -3.983 -3.853 1.00 2.31 C ATOM 416 C LEU A 26 -5.128 -4.516 -4.475 1.00 2.21 C ATOM 417 O LEU A 26 -5.392 -4.311 -5.651 1.00 2.72 O ATOM 418 CB LEU A 26 -2.756 -5.030 -4.028 1.00 3.08 C ATOM 419 CG LEU A 26 -1.417 -4.698 -3.387 1.00 3.26 C ATOM 420 CD1 LEU A 26 -0.296 -5.501 -4.020 1.00 4.28 C ATOM 421 CD2 LEU A 26 -1.169 -3.220 -3.487 1.00 3.08 C ATOM 0 H LEU A 26 -3.348 -3.996 -1.827 1.00 1.68 H new ATOM 0 HA LEU A 26 -3.562 -3.062 -4.354 1.00 2.31 H new ATOM 0 HB2 LEU A 26 -3.110 -5.975 -3.616 1.00 3.08 H new ATOM 0 HB3 LEU A 26 -2.597 -5.187 -5.095 1.00 3.08 H new ATOM 0 HG LEU A 26 -1.445 -4.974 -2.333 1.00 3.26 H new ATOM 0 HD11 LEU A 26 0.650 -5.244 -3.543 1.00 4.28 H new ATOM 0 HD12 LEU A 26 -0.492 -6.565 -3.888 1.00 4.28 H new ATOM 0 HD13 LEU A 26 -0.240 -5.271 -5.084 1.00 4.28 H new ATOM 0 HD21 LEU A 26 -0.210 -2.980 -3.028 1.00 3.08 H new ATOM 0 HD22 LEU A 26 -1.154 -2.924 -4.536 1.00 3.08 H new ATOM 0 HD23 LEU A 26 -1.963 -2.682 -2.970 1.00 3.08 H new ATOM 433 N ARG A 27 -5.931 -5.159 -3.660 1.00 1.86 N ATOM 434 CA ARG A 27 -7.083 -5.868 -4.148 1.00 2.01 C ATOM 435 C ARG A 27 -8.354 -5.052 -3.973 1.00 1.93 C ATOM 436 O ARG A 27 -9.253 -5.114 -4.805 1.00 2.35 O ATOM 437 CB ARG A 27 -7.175 -7.214 -3.447 1.00 2.73 C ATOM 438 CG ARG A 27 -5.864 -7.994 -3.503 1.00 3.40 C ATOM 439 CD ARG A 27 -4.937 -7.673 -2.328 1.00 3.51 C ATOM 440 NE ARG A 27 -5.655 -7.722 -1.069 1.00 4.13 N ATOM 441 CZ ARG A 27 -5.555 -8.723 -0.194 1.00 5.14 C ATOM 442 NH1 ARG A 27 -4.744 -9.746 -0.441 1.00 5.48 N ATOM 443 NH2 ARG A 27 -6.260 -8.700 0.927 1.00 5.96 N ATOM 0 H ARG A 27 -5.803 -5.204 -2.649 1.00 1.86 H new ATOM 0 HA ARG A 27 -6.971 -6.037 -5.219 1.00 2.01 H new ATOM 0 HB2 ARG A 27 -7.457 -7.059 -2.406 1.00 2.73 H new ATOM 0 HB3 ARG A 27 -7.966 -7.806 -3.907 1.00 2.73 H new ATOM 0 HG2 ARG A 27 -6.081 -9.062 -3.508 1.00 3.40 H new ATOM 0 HG3 ARG A 27 -5.351 -7.768 -4.438 1.00 3.40 H new ATOM 0 HD2 ARG A 27 -4.111 -8.384 -2.307 1.00 3.51 H new ATOM 0 HD3 ARG A 27 -4.502 -6.683 -2.464 1.00 3.51 H new ATOM 0 HE ARG A 27 -6.273 -6.944 -0.839 1.00 4.13 H new ATOM 0 HH11 ARG A 27 -4.196 -9.767 -1.301 1.00 5.48 H new ATOM 0 HH12 ARG A 27 -4.669 -10.511 0.230 1.00 5.48 H new ATOM 0 HH21 ARG A 27 -6.881 -7.915 1.123 1.00 5.96 H new ATOM 0 HH22 ARG A 27 -6.182 -9.467 1.595 1.00 5.96 H new ATOM 457 N LYS A 28 -8.424 -4.257 -2.916 1.00 1.93 N ATOM 458 CA LYS A 28 -9.594 -3.425 -2.687 1.00 2.65 C ATOM 459 C LYS A 28 -9.448 -2.079 -3.394 1.00 2.99 C ATOM 460 O LYS A 28 -10.336 -1.234 -3.332 1.00 3.82 O ATOM 461 CB LYS A 28 -9.800 -3.215 -1.196 1.00 3.34 C ATOM 462 CG LYS A 28 -8.752 -2.314 -0.613 1.00 3.22 C ATOM 463 CD LYS A 28 -8.988 -2.024 0.846 1.00 4.01 C ATOM 464 CE LYS A 28 -8.066 -0.922 1.305 1.00 3.98 C ATOM 465 NZ LYS A 28 -8.217 -0.621 2.751 1.00 4.78 N ATOM 0 H LYS A 28 -7.693 -4.171 -2.210 1.00 1.93 H new ATOM 0 HA LYS A 28 -10.466 -3.935 -3.098 1.00 2.65 H new ATOM 0 HB2 LYS A 28 -10.787 -2.786 -1.022 1.00 3.34 H new ATOM 0 HB3 LYS A 28 -9.777 -4.178 -0.686 1.00 3.34 H new ATOM 0 HG2 LYS A 28 -7.772 -2.776 -0.735 1.00 3.22 H new ATOM 0 HG3 LYS A 28 -8.734 -1.376 -1.168 1.00 3.22 H new ATOM 0 HD2 LYS A 28 -10.026 -1.731 1.005 1.00 4.01 H new ATOM 0 HD3 LYS A 28 -8.817 -2.924 1.437 1.00 4.01 H new ATOM 0 HE2 LYS A 28 -7.034 -1.208 1.102 1.00 3.98 H new ATOM 0 HE3 LYS A 28 -8.266 -0.020 0.726 1.00 3.98 H new ATOM 0 HZ1 LYS A 28 -7.563 0.142 3.017 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 -9.194 -0.322 2.943 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 -8.000 -1.472 3.307 1.00 4.78 H new ATOM 479 N LYS A 29 -8.318 -1.880 -4.064 1.00 2.72 N ATOM 480 CA LYS A 29 -8.073 -0.627 -4.766 1.00 3.59 C ATOM 481 C LYS A 29 -7.936 -0.829 -6.278 1.00 3.89 C ATOM 482 O LYS A 29 -8.267 0.072 -7.045 1.00 4.77 O ATOM 483 CB LYS A 29 -6.814 0.068 -4.225 1.00 3.95 C ATOM 484 CG LYS A 29 -6.916 0.533 -2.770 1.00 3.80 C ATOM 485 CD LYS A 29 -8.057 1.517 -2.571 1.00 4.50 C ATOM 486 CE LYS A 29 -7.874 2.765 -3.423 1.00 5.21 C ATOM 487 NZ LYS A 29 -8.982 3.735 -3.233 1.00 5.96 N ATOM 0 H LYS A 29 -7.564 -2.563 -4.135 1.00 2.72 H new ATOM 0 HA LYS A 29 -8.942 0.006 -4.586 1.00 3.59 H new ATOM 0 HB2 LYS A 29 -5.970 -0.616 -4.315 1.00 3.95 H new ATOM 0 HB3 LYS A 29 -6.593 0.931 -4.853 1.00 3.95 H new ATOM 0 HG2 LYS A 29 -7.064 -0.331 -2.122 1.00 3.80 H new ATOM 0 HG3 LYS A 29 -5.977 0.999 -2.471 1.00 3.80 H new ATOM 0 HD2 LYS A 29 -9.002 1.037 -2.826 1.00 4.50 H new ATOM 0 HD3 LYS A 29 -8.116 1.799 -1.520 1.00 4.50 H new ATOM 0 HE2 LYS A 29 -6.927 3.242 -3.169 1.00 5.21 H new ATOM 0 HE3 LYS A 29 -7.816 2.481 -4.474 1.00 5.21 H new ATOM 0 HZ1 LYS A 29 -8.819 4.570 -3.831 1.00 5.96 H new ATOM 0 HZ2 LYS A 29 -9.883 3.289 -3.499 1.00 5.96 H new ATOM 0 HZ3 LYS A 29 -9.021 4.026 -2.235 1.00 5.96 H new ATOM 501 N LEU A 30 -7.467 -2.004 -6.710 1.00 3.45 N ATOM 502 CA LEU A 30 -7.182 -2.223 -8.123 1.00 4.19 C ATOM 503 C LEU A 30 -8.478 -2.261 -8.925 1.00 4.58 C ATOM 504 O LEU A 30 -8.544 -1.792 -10.059 1.00 5.50 O ATOM 505 CB LEU A 30 -6.358 -3.508 -8.321 1.00 4.02 C ATOM 506 CG LEU A 30 -7.130 -4.768 -8.739 1.00 4.00 C ATOM 507 CD1 LEU A 30 -6.870 -5.077 -10.207 1.00 4.89 C ATOM 508 CD2 LEU A 30 -6.755 -5.965 -7.869 1.00 3.49 C ATOM 0 H LEU A 30 -7.280 -2.805 -6.107 1.00 3.45 H new ATOM 0 HA LEU A 30 -6.583 -1.390 -8.492 1.00 4.19 H new ATOM 0 HB2 LEU A 30 -5.596 -3.310 -9.075 1.00 4.02 H new ATOM 0 HB3 LEU A 30 -5.835 -3.723 -7.389 1.00 4.02 H new ATOM 0 HG LEU A 30 -8.193 -4.575 -8.598 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -7.422 -5.972 -10.494 1.00 4.89 H new ATOM 0 HD12 LEU A 30 -7.198 -4.237 -10.819 1.00 4.89 H new ATOM 0 HD13 LEU A 30 -5.804 -5.243 -10.360 1.00 4.89 H new ATOM 0 HD21 LEU A 30 -7.319 -6.840 -8.191 1.00 3.49 H new ATOM 0 HD22 LEU A 30 -5.688 -6.165 -7.966 1.00 3.49 H new ATOM 0 HD23 LEU A 30 -6.990 -5.746 -6.827 1.00 3.49 H new ATOM 520 N GLN A 31 -9.504 -2.815 -8.303 1.00 3.94 N ATOM 521 CA GLN A 31 -10.847 -2.859 -8.870 1.00 4.30 C ATOM 522 C GLN A 31 -11.853 -3.059 -7.758 1.00 3.72 C ATOM 523 O GLN A 31 -13.011 -3.356 -8.012 1.00 3.87 O ATOM 524 CB GLN A 31 -10.984 -3.955 -9.947 1.00 4.67 C ATOM 525 CG GLN A 31 -10.252 -5.261 -9.646 1.00 4.35 C ATOM 526 CD GLN A 31 -10.837 -6.044 -8.490 1.00 3.81 C ATOM 527 OE1 GLN A 31 -11.712 -6.882 -8.678 1.00 4.14 O ATOM 528 NE2 GLN A 31 -10.332 -5.801 -7.290 1.00 3.24 N ATOM 0 H GLN A 31 -9.432 -3.251 -7.384 1.00 3.94 H new ATOM 0 HA GLN A 31 -11.042 -1.909 -9.368 1.00 4.30 H new ATOM 0 HB2 GLN A 31 -12.043 -4.175 -10.086 1.00 4.67 H new ATOM 0 HB3 GLN A 31 -10.614 -3.560 -10.893 1.00 4.67 H new ATOM 0 HG2 GLN A 31 -10.265 -5.887 -10.538 1.00 4.35 H new ATOM 0 HG3 GLN A 31 -9.207 -5.038 -9.428 1.00 4.35 H new ATOM 0 HE21 GLN A 31 -9.605 -5.095 -7.176 1.00 3.24 H new ATOM 0 HE22 GLN A 31 -10.670 -6.320 -6.480 1.00 3.24 H new ATOM 537 N ASP A 32 -11.366 -2.804 -6.533 1.00 3.37 N ATOM 538 CA ASP A 32 -12.023 -3.167 -5.267 1.00 3.17 C ATOM 539 C ASP A 32 -12.670 -4.542 -5.317 1.00 3.14 C ATOM 540 O ASP A 32 -13.617 -4.789 -6.049 1.00 3.47 O ATOM 541 CB ASP A 32 -12.988 -2.086 -4.754 1.00 3.99 C ATOM 542 CG ASP A 32 -14.193 -1.812 -5.633 1.00 4.29 C ATOM 543 OD1 ASP A 32 -14.091 -0.950 -6.534 1.00 4.65 O ATOM 544 OD2 ASP A 32 -15.265 -2.408 -5.382 1.00 4.50 O ATOM 0 H ASP A 32 -10.477 -2.325 -6.392 1.00 3.37 H new ATOM 0 HA ASP A 32 -11.223 -3.227 -4.529 1.00 3.17 H new ATOM 0 HB2 ASP A 32 -13.341 -2.379 -3.765 1.00 3.99 H new ATOM 0 HB3 ASP A 32 -12.432 -1.157 -4.631 1.00 3.99 H new ATOM 549 N VAL A 33 -12.140 -5.435 -4.497 1.00 3.17 N ATOM 550 CA VAL A 33 -12.518 -6.843 -4.521 1.00 3.55 C ATOM 551 C VAL A 33 -13.924 -7.066 -3.928 1.00 3.69 C ATOM 552 O VAL A 33 -14.132 -7.762 -2.931 1.00 4.19 O ATOM 553 CB VAL A 33 -11.436 -7.703 -3.821 1.00 4.21 C ATOM 554 CG1 VAL A 33 -11.181 -7.215 -2.409 1.00 5.00 C ATOM 555 CG2 VAL A 33 -11.790 -9.182 -3.842 1.00 4.87 C ATOM 0 H VAL A 33 -11.436 -5.207 -3.795 1.00 3.17 H new ATOM 0 HA VAL A 33 -12.574 -7.167 -5.560 1.00 3.55 H new ATOM 0 HB VAL A 33 -10.511 -7.587 -4.386 1.00 4.21 H new ATOM 0 HG11 VAL A 33 -10.417 -7.837 -1.942 1.00 5.00 H new ATOM 0 HG12 VAL A 33 -10.839 -6.180 -2.438 1.00 5.00 H new ATOM 0 HG13 VAL A 33 -12.103 -7.276 -1.831 1.00 5.00 H new ATOM 0 HG21 VAL A 33 -11.006 -9.751 -3.341 1.00 4.87 H new ATOM 0 HG22 VAL A 33 -12.737 -9.337 -3.325 1.00 4.87 H new ATOM 0 HG23 VAL A 33 -11.880 -9.520 -4.874 1.00 4.87 H new ATOM 565 N HIS A 34 -14.874 -6.411 -4.563 1.00 3.73 N ATOM 566 CA HIS A 34 -16.292 -6.618 -4.338 1.00 4.44 C ATOM 567 C HIS A 34 -16.896 -7.129 -5.637 1.00 4.15 C ATOM 568 O HIS A 34 -18.013 -7.644 -5.680 1.00 4.91 O ATOM 569 CB HIS A 34 -16.948 -5.303 -3.898 1.00 5.51 C ATOM 570 CG HIS A 34 -18.446 -5.331 -3.831 1.00 6.47 C ATOM 571 ND1 HIS A 34 -19.144 -5.982 -2.842 1.00 7.18 N ATOM 572 CD2 HIS A 34 -19.379 -4.760 -4.630 1.00 7.10 C ATOM 573 CE1 HIS A 34 -20.438 -5.810 -3.031 1.00 8.09 C ATOM 574 NE2 HIS A 34 -20.609 -5.072 -4.108 1.00 8.04 N ATOM 0 H HIS A 34 -14.677 -5.701 -5.269 1.00 3.73 H new ATOM 0 HA HIS A 34 -16.460 -7.347 -3.545 1.00 4.44 H new ATOM 0 HB2 HIS A 34 -16.561 -5.033 -2.916 1.00 5.51 H new ATOM 0 HB3 HIS A 34 -16.645 -4.515 -4.588 1.00 5.51 H new ATOM 0 HD2 HIS A 34 -19.190 -4.169 -5.514 1.00 7.10 H new ATOM 0 HE1 HIS A 34 -21.225 -6.208 -2.407 1.00 8.09 H new ATOM 0 HE2 HIS A 34 -21.508 -4.780 -4.491 1.00 8.04 H new ATOM 583 N ASN A 35 -16.120 -6.970 -6.695 1.00 3.43 N ATOM 584 CA ASN A 35 -16.463 -7.481 -8.011 1.00 3.78 C ATOM 585 C ASN A 35 -15.420 -8.497 -8.449 1.00 3.71 C ATOM 586 O ASN A 35 -14.237 -8.360 -8.134 1.00 4.23 O ATOM 587 CB ASN A 35 -16.575 -6.336 -9.036 1.00 4.29 C ATOM 588 CG ASN A 35 -15.452 -5.301 -8.954 1.00 3.70 C ATOM 589 OD1 ASN A 35 -15.687 -4.113 -9.184 1.00 4.28 O ATOM 590 ND2 ASN A 35 -14.229 -5.731 -8.678 1.00 2.92 N ATOM 0 H ASN A 35 -15.227 -6.479 -6.665 1.00 3.43 H new ATOM 0 HA ASN A 35 -17.436 -7.970 -7.957 1.00 3.78 H new ATOM 0 HB2 ASN A 35 -16.587 -6.763 -10.039 1.00 4.29 H new ATOM 0 HB3 ASN A 35 -17.530 -5.830 -8.894 1.00 4.29 H new ATOM 0 HD21 ASN A 35 -13.451 -5.072 -8.652 1.00 2.92 H new ATOM 0 HD22 ASN A 35 -14.066 -6.721 -8.492 1.00 2.92 H new ATOM 597 N PHE A 36 -15.859 -9.529 -9.141 1.00 3.60 N ATOM 598 CA PHE A 36 -14.957 -10.576 -9.586 1.00 4.03 C ATOM 599 C PHE A 36 -14.666 -10.473 -11.084 1.00 4.73 C ATOM 600 O PHE A 36 -13.504 -10.491 -11.482 1.00 5.53 O ATOM 601 CB PHE A 36 -15.509 -11.950 -9.217 1.00 4.21 C ATOM 602 CG PHE A 36 -15.471 -12.194 -7.742 1.00 4.49 C ATOM 603 CD1 PHE A 36 -14.278 -12.521 -7.124 1.00 4.99 C ATOM 604 CD2 PHE A 36 -16.615 -12.072 -6.972 1.00 4.77 C ATOM 605 CE1 PHE A 36 -14.222 -12.720 -5.762 1.00 5.69 C ATOM 606 CE2 PHE A 36 -16.566 -12.276 -5.608 1.00 5.57 C ATOM 607 CZ PHE A 36 -15.367 -12.598 -5.003 1.00 5.98 C ATOM 0 H PHE A 36 -16.834 -9.667 -9.408 1.00 3.60 H new ATOM 0 HA PHE A 36 -14.007 -10.442 -9.069 1.00 4.03 H new ATOM 0 HB2 PHE A 36 -16.536 -12.035 -9.572 1.00 4.21 H new ATOM 0 HB3 PHE A 36 -14.931 -12.721 -9.727 1.00 4.21 H new ATOM 0 HD1 PHE A 36 -13.380 -12.622 -7.716 1.00 4.99 H new ATOM 0 HD2 PHE A 36 -17.553 -11.815 -7.442 1.00 4.77 H new ATOM 0 HE1 PHE A 36 -13.284 -12.971 -5.290 1.00 5.69 H new ATOM 0 HE2 PHE A 36 -17.464 -12.184 -5.015 1.00 5.57 H new ATOM 0 HZ PHE A 36 -15.326 -12.754 -3.935 1.00 5.98 H new ATOM 617 N PRO A 37 -15.706 -10.397 -11.947 1.00 4.89 N ATOM 618 CA PRO A 37 -15.533 -10.104 -13.356 1.00 5.92 C ATOM 619 C PRO A 37 -15.779 -8.624 -13.679 1.00 6.51 C ATOM 620 O PRO A 37 -16.900 -8.231 -14.012 1.00 7.44 O ATOM 621 CB PRO A 37 -16.599 -10.984 -13.992 1.00 6.27 C ATOM 622 CG PRO A 37 -17.712 -11.030 -12.996 1.00 5.62 C ATOM 623 CD PRO A 37 -17.119 -10.667 -11.655 1.00 4.61 C ATOM 0 HA PRO A 37 -14.520 -10.294 -13.711 1.00 5.92 H new ATOM 0 HB2 PRO A 37 -16.937 -10.570 -14.942 1.00 6.27 H new ATOM 0 HB3 PRO A 37 -16.214 -11.982 -14.199 1.00 6.27 H new ATOM 0 HG2 PRO A 37 -18.503 -10.332 -13.269 1.00 5.62 H new ATOM 0 HG3 PRO A 37 -18.160 -12.023 -12.964 1.00 5.62 H new ATOM 0 HD2 PRO A 37 -17.611 -9.794 -11.225 1.00 4.61 H new ATOM 0 HD3 PRO A 37 -17.229 -11.480 -10.938 1.00 4.61 H new ATOM 631 N PRO A 38 -14.735 -7.783 -13.602 1.00 6.24 N ATOM 632 CA PRO A 38 -14.841 -6.357 -13.848 1.00 7.06 C ATOM 633 C PRO A 38 -14.727 -6.037 -15.334 1.00 7.57 C ATOM 634 O PRO A 38 -13.903 -5.222 -15.752 1.00 7.35 O ATOM 635 CB PRO A 38 -13.653 -5.767 -13.069 1.00 6.60 C ATOM 636 CG PRO A 38 -12.876 -6.936 -12.547 1.00 5.90 C ATOM 637 CD PRO A 38 -13.361 -8.138 -13.294 1.00 5.44 C ATOM 0 HA PRO A 38 -15.803 -5.950 -13.536 1.00 7.06 H new ATOM 0 HB2 PRO A 38 -13.034 -5.145 -13.715 1.00 6.60 H new ATOM 0 HB3 PRO A 38 -13.999 -5.133 -12.252 1.00 6.60 H new ATOM 0 HG2 PRO A 38 -11.807 -6.790 -12.700 1.00 5.90 H new ATOM 0 HG3 PRO A 38 -13.031 -7.057 -11.475 1.00 5.90 H new ATOM 0 HD2 PRO A 38 -12.776 -8.318 -14.196 1.00 5.44 H new ATOM 0 HD3 PRO A 38 -13.301 -9.043 -12.689 1.00 5.44 H new ATOM 645 N ASP A 39 -15.546 -6.702 -16.133 1.00 8.47 N ATOM 646 CA ASP A 39 -15.519 -6.544 -17.566 1.00 9.29 C ATOM 647 C ASP A 39 -16.529 -5.492 -18.001 1.00 10.02 C ATOM 648 O ASP A 39 -17.722 -5.829 -18.150 1.00 10.39 O ATOM 649 CB ASP A 39 -15.829 -7.887 -18.206 1.00 10.11 C ATOM 650 CG ASP A 39 -15.961 -7.809 -19.712 1.00 10.93 C ATOM 651 OD1 ASP A 39 -14.995 -7.364 -20.370 1.00 11.49 O ATOM 652 OD2 ASP A 39 -17.021 -8.205 -20.244 1.00 11.14 O ATOM 653 OXT ASP A 39 -16.130 -4.324 -18.164 1.00 10.37 O ATOM 0 H ASP A 39 -16.246 -7.365 -15.800 1.00 8.47 H new ATOM 0 HA ASP A 39 -14.532 -6.208 -17.885 1.00 9.29 H new ATOM 0 HB2 ASP A 39 -15.040 -8.595 -17.952 1.00 10.11 H new ATOM 0 HB3 ASP A 39 -16.755 -8.278 -17.786 1.00 10.11 H new TER 658 ASP A 39