USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=6 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 Single : A 3 SER OG : rot -43:sc= 1.24 USER MOD Single : A 5 SER OG : rot 180:sc= -0.154 USER MOD Single : A 8 GLN :FLIP amide:sc= -0.245 F(o=-1.7!,f=-0.25) USER MOD Single : A 10 MET CE :methyl 139:sc= 0 (180deg=-0.631) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= 0.685 K(o=0.69,f=-0.15) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS :FLIP no HE2:sc= 0.0819 F(o=-1.2,f=0.082) USER MOD Single : A 18 ASN : amide:sc= 1.56 K(o=1.6,f=-2.4!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 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 31 GLN : amide:sc= -4.35! C(o=-4.4!,f=-4.5!) USER MOD Single : A 34 HIS : no HD1:sc=-0.00382 X(o=-0.0038,f=0) USER MOD Single : A 35 ASN : amide:sc= -6.17! C(o=-6.2!,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 18.397 10.418 -14.125 1.00 6.80 N ATOM 2 CA PRO A 1 18.098 9.034 -13.696 1.00 6.23 C ATOM 3 C PRO A 1 16.674 8.652 -14.070 1.00 6.01 C ATOM 4 O PRO A 1 15.759 8.779 -13.259 1.00 5.64 O ATOM 5 CB PRO A 1 18.291 8.935 -12.189 1.00 6.06 C ATOM 6 CG PRO A 1 18.618 10.332 -11.781 1.00 6.65 C ATOM 7 CD PRO A 1 19.152 11.020 -13.015 1.00 7.01 C ATOM 0 H2 PRO A 1 17.539 10.938 -14.310 1.00 6.80 H new ATOM 0 H3 PRO A 1 18.943 10.425 -14.987 1.00 6.80 H new ATOM 0 HA PRO A 1 18.774 8.344 -14.201 1.00 6.23 H new ATOM 0 HB2 PRO A 1 17.390 8.574 -11.693 1.00 6.06 H new ATOM 0 HB3 PRO A 1 19.095 8.245 -11.933 1.00 6.06 H new ATOM 0 HG2 PRO A 1 17.733 10.844 -11.403 1.00 6.65 H new ATOM 0 HG3 PRO A 1 19.358 10.340 -10.980 1.00 6.65 H new ATOM 0 HD2 PRO A 1 18.997 12.098 -12.967 1.00 7.01 H new ATOM 0 HD3 PRO A 1 20.224 10.857 -13.129 1.00 7.01 H new ATOM 17 N PRO A 2 16.467 8.178 -15.311 1.00 6.54 N ATOM 18 CA PRO A 2 15.144 7.791 -15.794 1.00 6.81 C ATOM 19 C PRO A 2 14.662 6.501 -15.143 1.00 6.30 C ATOM 20 O PRO A 2 14.174 6.515 -14.019 1.00 5.76 O ATOM 21 CB PRO A 2 15.331 7.603 -17.309 1.00 7.86 C ATOM 22 CG PRO A 2 16.713 8.081 -17.614 1.00 8.04 C ATOM 23 CD PRO A 2 17.495 7.978 -16.336 1.00 7.24 C ATOM 0 HA PRO A 2 14.389 8.539 -15.553 1.00 6.81 H new ATOM 0 HB2 PRO A 2 15.208 6.557 -17.591 1.00 7.86 H new ATOM 0 HB3 PRO A 2 14.589 8.173 -17.868 1.00 7.86 H new ATOM 0 HG2 PRO A 2 17.169 7.475 -18.397 1.00 8.04 H new ATOM 0 HG3 PRO A 2 16.696 9.109 -17.976 1.00 8.04 H new ATOM 0 HD2 PRO A 2 17.982 7.008 -16.237 1.00 7.24 H new ATOM 0 HD3 PRO A 2 18.277 8.735 -16.278 1.00 7.24 H new ATOM 31 N SER A 3 14.860 5.375 -15.812 1.00 6.73 N ATOM 32 CA SER A 3 14.406 4.099 -15.290 1.00 6.64 C ATOM 33 C SER A 3 15.357 3.592 -14.215 1.00 6.39 C ATOM 34 O SER A 3 15.166 2.516 -13.650 1.00 6.48 O ATOM 35 CB SER A 3 14.253 3.089 -16.423 1.00 7.93 C ATOM 36 OG SER A 3 13.243 3.519 -17.324 1.00 8.52 O ATOM 0 H SER A 3 15.331 5.321 -16.715 1.00 6.73 H new ATOM 0 HA SER A 3 13.428 4.234 -14.827 1.00 6.64 H new ATOM 0 HB2 SER A 3 15.200 2.977 -16.952 1.00 7.93 H new ATOM 0 HB3 SER A 3 13.997 2.110 -16.017 1.00 7.93 H new ATOM 0 HG SER A 3 12.473 3.852 -16.817 1.00 8.52 H new ATOM 42 N VAL A 4 16.376 4.390 -13.931 1.00 6.40 N ATOM 43 CA VAL A 4 17.271 4.125 -12.824 1.00 6.60 C ATOM 44 C VAL A 4 16.503 4.188 -11.508 1.00 5.64 C ATOM 45 O VAL A 4 16.510 3.234 -10.730 1.00 5.94 O ATOM 46 CB VAL A 4 18.438 5.137 -12.792 1.00 7.26 C ATOM 47 CG1 VAL A 4 19.368 4.864 -11.617 1.00 7.27 C ATOM 48 CG2 VAL A 4 19.208 5.101 -14.103 1.00 8.21 C ATOM 0 H VAL A 4 16.601 5.233 -14.460 1.00 6.40 H new ATOM 0 HA VAL A 4 17.687 3.127 -12.959 1.00 6.60 H new ATOM 0 HB VAL A 4 18.018 6.134 -12.663 1.00 7.26 H new ATOM 0 HG11 VAL A 4 20.180 5.591 -11.619 1.00 7.27 H new ATOM 0 HG12 VAL A 4 18.810 4.946 -10.684 1.00 7.27 H new ATOM 0 HG13 VAL A 4 19.781 3.859 -11.705 1.00 7.27 H new ATOM 0 HG21 VAL A 4 20.027 5.820 -14.064 1.00 8.21 H new ATOM 0 HG22 VAL A 4 19.611 4.101 -14.261 1.00 8.21 H new ATOM 0 HG23 VAL A 4 18.539 5.357 -14.925 1.00 8.21 H new ATOM 58 N SER A 5 15.807 5.299 -11.272 1.00 4.77 N ATOM 59 CA SER A 5 15.117 5.489 -10.004 1.00 4.08 C ATOM 60 C SER A 5 13.756 6.164 -10.162 1.00 3.34 C ATOM 61 O SER A 5 13.222 6.684 -9.183 1.00 3.23 O ATOM 62 CB SER A 5 15.979 6.328 -9.066 1.00 4.20 C ATOM 63 OG SER A 5 17.285 5.795 -8.949 1.00 4.47 O ATOM 0 H SER A 5 15.708 6.069 -11.933 1.00 4.77 H new ATOM 0 HA SER A 5 14.946 4.495 -9.590 1.00 4.08 H new ATOM 0 HB2 SER A 5 16.034 7.351 -9.438 1.00 4.20 H new ATOM 0 HB3 SER A 5 15.513 6.371 -8.082 1.00 4.20 H new ATOM 0 HG SER A 5 17.814 6.355 -8.343 1.00 4.47 H new ATOM 69 N GLU A 6 13.189 6.137 -11.369 1.00 3.43 N ATOM 70 CA GLU A 6 11.913 6.809 -11.634 1.00 3.30 C ATOM 71 C GLU A 6 10.859 6.486 -10.572 1.00 3.39 C ATOM 72 O GLU A 6 10.474 7.354 -9.793 1.00 3.52 O ATOM 73 CB GLU A 6 11.381 6.455 -13.030 1.00 4.24 C ATOM 74 CG GLU A 6 11.419 4.967 -13.362 1.00 4.80 C ATOM 75 CD GLU A 6 10.759 4.651 -14.687 1.00 5.80 C ATOM 76 OE1 GLU A 6 11.430 4.757 -15.735 1.00 6.37 O ATOM 77 OE2 GLU A 6 9.562 4.298 -14.690 1.00 6.26 O ATOM 0 H GLU A 6 13.590 5.660 -12.176 1.00 3.43 H new ATOM 0 HA GLU A 6 12.109 7.880 -11.593 1.00 3.30 H new ATOM 0 HB2 GLU A 6 10.353 6.807 -13.113 1.00 4.24 H new ATOM 0 HB3 GLU A 6 11.964 6.996 -13.775 1.00 4.24 H new ATOM 0 HG2 GLU A 6 12.455 4.630 -13.387 1.00 4.80 H new ATOM 0 HG3 GLU A 6 10.921 4.408 -12.569 1.00 4.80 H new ATOM 84 N ILE A 7 10.417 5.240 -10.530 1.00 3.83 N ATOM 85 CA ILE A 7 9.378 4.834 -9.601 1.00 4.52 C ATOM 86 C ILE A 7 9.940 3.872 -8.550 1.00 4.61 C ATOM 87 O ILE A 7 9.234 3.452 -7.630 1.00 5.08 O ATOM 88 CB ILE A 7 8.210 4.157 -10.362 1.00 5.63 C ATOM 89 CG1 ILE A 7 7.797 5.008 -11.565 1.00 6.10 C ATOM 90 CG2 ILE A 7 7.012 3.931 -9.450 1.00 6.54 C ATOM 91 CD1 ILE A 7 7.406 6.428 -11.208 1.00 6.18 C ATOM 0 H ILE A 7 10.763 4.491 -11.130 1.00 3.83 H new ATOM 0 HA ILE A 7 9.005 5.725 -9.096 1.00 4.52 H new ATOM 0 HB ILE A 7 8.559 3.185 -10.712 1.00 5.63 H new ATOM 0 HG12 ILE A 7 8.622 5.037 -12.277 1.00 6.10 H new ATOM 0 HG13 ILE A 7 6.958 4.526 -12.068 1.00 6.10 H new ATOM 0 HG21 ILE A 7 6.210 3.455 -10.014 1.00 6.54 H new ATOM 0 HG22 ILE A 7 7.303 3.288 -8.620 1.00 6.54 H new ATOM 0 HG23 ILE A 7 6.664 4.889 -9.063 1.00 6.54 H new ATOM 0 HD11 ILE A 7 7.126 6.967 -12.113 1.00 6.18 H new ATOM 0 HD12 ILE A 7 6.561 6.411 -10.520 1.00 6.18 H new ATOM 0 HD13 ILE A 7 8.250 6.929 -10.733 1.00 6.18 H new ATOM 103 N GLN A 8 11.227 3.553 -8.658 1.00 4.60 N ATOM 104 CA GLN A 8 11.807 2.512 -7.819 1.00 5.35 C ATOM 105 C GLN A 8 12.400 3.093 -6.542 1.00 4.94 C ATOM 106 O GLN A 8 12.021 2.697 -5.443 1.00 5.66 O ATOM 107 CB GLN A 8 12.873 1.712 -8.578 1.00 6.24 C ATOM 108 CG GLN A 8 12.335 0.970 -9.792 1.00 6.35 C ATOM 109 CD GLN A 8 12.322 1.820 -11.048 1.00 6.13 C ATOM 110 OE1 GLN A 8 13.328 2.664 -11.203 1.00 6.54 O flip ATOM 111 NE2 GLN A 8 11.435 1.697 -11.887 1.00 5.87 N flip ATOM 0 H GLN A 8 11.878 3.993 -9.308 1.00 4.60 H new ATOM 0 HA GLN A 8 10.998 1.835 -7.545 1.00 5.35 H new ATOM 0 HB2 GLN A 8 13.663 2.391 -8.899 1.00 6.24 H new ATOM 0 HB3 GLN A 8 13.328 0.993 -7.897 1.00 6.24 H new ATOM 0 HG2 GLN A 8 12.943 0.082 -9.967 1.00 6.35 H new ATOM 0 HG3 GLN A 8 11.322 0.627 -9.582 1.00 6.35 H new ATOM 0 HE21 GLN A 8 10.675 1.035 -11.732 1.00 5.87 H new ATOM 0 HE22 GLN A 8 11.458 2.257 -12.739 1.00 5.87 H new ATOM 120 N LEU A 9 13.313 4.046 -6.688 1.00 4.15 N ATOM 121 CA LEU A 9 14.000 4.617 -5.534 1.00 4.29 C ATOM 122 C LEU A 9 13.250 5.827 -4.991 1.00 3.89 C ATOM 123 O LEU A 9 13.818 6.654 -4.278 1.00 4.61 O ATOM 124 CB LEU A 9 15.448 4.994 -5.882 1.00 4.23 C ATOM 125 CG LEU A 9 16.431 3.820 -6.005 1.00 4.89 C ATOM 126 CD1 LEU A 9 16.369 2.933 -4.773 1.00 5.68 C ATOM 127 CD2 LEU A 9 16.171 3.009 -7.269 1.00 5.35 C ATOM 0 H LEU A 9 13.594 4.438 -7.587 1.00 4.15 H new ATOM 0 HA LEU A 9 14.024 3.854 -4.756 1.00 4.29 H new ATOM 0 HB2 LEU A 9 15.445 5.542 -6.825 1.00 4.23 H new ATOM 0 HB3 LEU A 9 15.820 5.677 -5.118 1.00 4.23 H new ATOM 0 HG LEU A 9 17.436 4.235 -6.078 1.00 4.89 H new ATOM 0 HD11 LEU A 9 17.073 2.108 -4.883 1.00 5.68 H new ATOM 0 HD12 LEU A 9 16.629 3.517 -3.890 1.00 5.68 H new ATOM 0 HD13 LEU A 9 15.360 2.536 -4.661 1.00 5.68 H new ATOM 0 HD21 LEU A 9 16.883 2.186 -7.326 1.00 5.35 H new ATOM 0 HD22 LEU A 9 15.157 2.610 -7.243 1.00 5.35 H new ATOM 0 HD23 LEU A 9 16.287 3.650 -8.143 1.00 5.35 H new ATOM 139 N MET A 10 11.976 5.929 -5.346 1.00 3.12 N ATOM 140 CA MET A 10 11.109 6.955 -4.795 1.00 3.13 C ATOM 141 C MET A 10 10.950 6.781 -3.293 1.00 3.16 C ATOM 142 O MET A 10 10.369 5.799 -2.835 1.00 2.77 O ATOM 143 CB MET A 10 9.724 6.901 -5.442 1.00 3.04 C ATOM 144 CG MET A 10 9.545 7.831 -6.624 1.00 3.79 C ATOM 145 SD MET A 10 7.863 7.805 -7.264 1.00 4.36 S ATOM 146 CE MET A 10 7.970 9.053 -8.543 1.00 5.35 C ATOM 0 H MET A 10 11.521 5.309 -6.016 1.00 3.12 H new ATOM 0 HA MET A 10 11.574 7.919 -5.004 1.00 3.13 H new ATOM 0 HB2 MET A 10 9.529 5.879 -5.767 1.00 3.04 H new ATOM 0 HB3 MET A 10 8.975 7.144 -4.688 1.00 3.04 H new ATOM 0 HG2 MET A 10 9.802 8.847 -6.326 1.00 3.79 H new ATOM 0 HG3 MET A 10 10.237 7.546 -7.416 1.00 3.79 H new ATOM 0 HE1 MET A 10 7.422 8.719 -9.424 1.00 5.35 H new ATOM 0 HE2 MET A 10 7.538 9.985 -8.179 1.00 5.35 H new ATOM 0 HE3 MET A 10 9.015 9.216 -8.806 1.00 5.35 H new ATOM 156 N HIS A 11 11.453 7.737 -2.525 1.00 4.05 N ATOM 157 CA HIS A 11 11.183 7.780 -1.089 1.00 4.55 C ATOM 158 C HIS A 11 9.709 8.124 -0.879 1.00 4.68 C ATOM 159 O HIS A 11 9.165 8.015 0.216 1.00 5.12 O ATOM 160 CB HIS A 11 12.091 8.805 -0.401 1.00 5.74 C ATOM 161 CG HIS A 11 13.543 8.442 -0.454 1.00 6.26 C ATOM 162 ND1 HIS A 11 14.505 9.250 -1.014 1.00 6.93 N ATOM 163 CD2 HIS A 11 14.192 7.340 -0.015 1.00 6.58 C ATOM 164 CE1 HIS A 11 15.682 8.661 -0.925 1.00 7.56 C ATOM 165 NE2 HIS A 11 15.521 7.495 -0.321 1.00 7.39 N ATOM 0 H HIS A 11 12.048 8.492 -2.867 1.00 4.05 H new ATOM 0 HA HIS A 11 11.394 6.808 -0.644 1.00 4.55 H new ATOM 0 HB2 HIS A 11 11.950 9.778 -0.871 1.00 5.74 H new ATOM 0 HB3 HIS A 11 11.787 8.907 0.641 1.00 5.74 H new ATOM 0 HD2 HIS A 11 13.746 6.493 0.485 1.00 6.58 H new ATOM 0 HE1 HIS A 11 16.618 9.062 -1.284 1.00 7.56 H new ATOM 0 HE2 HIS A 11 16.261 6.823 -0.117 1.00 7.39 H new ATOM 174 N ASN A 12 9.091 8.540 -1.973 1.00 4.58 N ATOM 175 CA ASN A 12 7.659 8.780 -2.057 1.00 5.02 C ATOM 176 C ASN A 12 6.868 7.477 -1.896 1.00 4.43 C ATOM 177 O ASN A 12 5.750 7.481 -1.383 1.00 4.99 O ATOM 178 CB ASN A 12 7.377 9.405 -3.428 1.00 5.61 C ATOM 179 CG ASN A 12 5.932 9.449 -3.812 1.00 5.42 C ATOM 180 OD1 ASN A 12 5.043 9.734 -3.007 1.00 5.12 O ATOM 181 ND2 ASN A 12 5.705 9.140 -5.071 1.00 5.94 N ATOM 0 H ASN A 12 9.583 8.724 -2.848 1.00 4.58 H new ATOM 0 HA ASN A 12 7.346 9.447 -1.254 1.00 5.02 H new ATOM 0 HB2 ASN A 12 7.772 10.421 -3.437 1.00 5.61 H new ATOM 0 HB3 ASN A 12 7.923 8.844 -4.187 1.00 5.61 H new ATOM 0 HD21 ASN A 12 4.750 9.127 -5.429 1.00 5.94 H new ATOM 0 HD22 ASN A 12 6.484 8.913 -5.689 1.00 5.94 H new ATOM 188 N ARG A 13 7.474 6.364 -2.309 1.00 3.63 N ATOM 189 CA ARG A 13 6.771 5.082 -2.384 1.00 3.51 C ATOM 190 C ARG A 13 6.227 4.625 -1.034 1.00 3.96 C ATOM 191 O ARG A 13 5.099 4.148 -0.954 1.00 4.66 O ATOM 192 CB ARG A 13 7.677 3.987 -2.959 1.00 3.48 C ATOM 193 CG ARG A 13 8.052 4.185 -4.417 1.00 3.32 C ATOM 194 CD ARG A 13 6.831 4.383 -5.301 1.00 3.24 C ATOM 195 NE ARG A 13 5.838 3.327 -5.121 1.00 3.95 N ATOM 196 CZ ARG A 13 5.801 2.205 -5.833 1.00 4.46 C ATOM 197 NH1 ARG A 13 6.725 1.965 -6.756 1.00 4.33 N ATOM 198 NH2 ARG A 13 4.836 1.323 -5.619 1.00 5.45 N ATOM 0 H ARG A 13 8.452 6.324 -2.597 1.00 3.63 H new ATOM 0 HA ARG A 13 5.923 5.246 -3.050 1.00 3.51 H new ATOM 0 HB2 ARG A 13 8.590 3.938 -2.365 1.00 3.48 H new ATOM 0 HB3 ARG A 13 7.176 3.025 -2.853 1.00 3.48 H new ATOM 0 HG2 ARG A 13 8.708 5.050 -4.507 1.00 3.32 H new ATOM 0 HG3 ARG A 13 8.615 3.320 -4.766 1.00 3.32 H new ATOM 0 HD2 ARG A 13 6.376 5.348 -5.077 1.00 3.24 H new ATOM 0 HD3 ARG A 13 7.142 4.412 -6.345 1.00 3.24 H new ATOM 0 HE ARG A 13 5.127 3.459 -4.402 1.00 3.95 H new ATOM 0 HH11 ARG A 13 7.468 2.643 -6.922 1.00 4.33 H new ATOM 0 HH12 ARG A 13 6.691 1.102 -7.299 1.00 4.33 H new ATOM 0 HH21 ARG A 13 4.126 1.506 -4.910 1.00 5.45 H new ATOM 0 HH22 ARG A 13 4.803 0.461 -6.163 1.00 5.45 H new ATOM 212 N GLY A 14 7.019 4.763 0.022 1.00 3.81 N ATOM 213 CA GLY A 14 6.603 4.256 1.316 1.00 4.29 C ATOM 214 C GLY A 14 7.135 5.086 2.460 1.00 4.26 C ATOM 215 O GLY A 14 8.180 5.724 2.334 1.00 4.81 O ATOM 0 H GLY A 14 7.934 5.213 0.007 1.00 3.81 H new ATOM 0 HA2 GLY A 14 5.514 4.235 1.362 1.00 4.29 H new ATOM 0 HA3 GLY A 14 6.946 3.227 1.427 1.00 4.29 H new ATOM 219 N LYS A 15 6.420 5.073 3.577 1.00 3.86 N ATOM 220 CA LYS A 15 6.820 5.856 4.736 1.00 4.24 C ATOM 221 C LYS A 15 7.396 4.967 5.829 1.00 3.85 C ATOM 222 O LYS A 15 8.549 5.131 6.228 1.00 4.30 O ATOM 223 CB LYS A 15 5.641 6.665 5.281 1.00 5.12 C ATOM 224 CG LYS A 15 5.081 7.666 4.282 1.00 5.79 C ATOM 225 CD LYS A 15 4.073 8.601 4.926 1.00 6.54 C ATOM 226 CE LYS A 15 4.703 9.403 6.053 1.00 7.32 C ATOM 227 NZ LYS A 15 3.785 10.444 6.587 1.00 8.35 N ATOM 0 H LYS A 15 5.565 4.532 3.704 1.00 3.86 H new ATOM 0 HA LYS A 15 7.598 6.548 4.412 1.00 4.24 H new ATOM 0 HB2 LYS A 15 4.848 5.980 5.581 1.00 5.12 H new ATOM 0 HB3 LYS A 15 5.959 7.197 6.178 1.00 5.12 H new ATOM 0 HG2 LYS A 15 5.897 8.249 3.855 1.00 5.79 H new ATOM 0 HG3 LYS A 15 4.607 7.132 3.459 1.00 5.79 H new ATOM 0 HD2 LYS A 15 3.672 9.280 4.174 1.00 6.54 H new ATOM 0 HD3 LYS A 15 3.234 8.023 5.313 1.00 6.54 H new ATOM 0 HE2 LYS A 15 4.991 8.728 6.859 1.00 7.32 H new ATOM 0 HE3 LYS A 15 5.616 9.877 5.692 1.00 7.32 H new ATOM 0 HZ1 LYS A 15 4.258 10.964 7.353 1.00 8.35 H new ATOM 0 HZ2 LYS A 15 3.529 11.105 5.826 1.00 8.35 H new ATOM 0 HZ3 LYS A 15 2.924 9.992 6.956 1.00 8.35 H new ATOM 241 N HIS A 16 6.598 4.025 6.305 1.00 3.42 N ATOM 242 CA HIS A 16 7.045 3.101 7.341 1.00 3.29 C ATOM 243 C HIS A 16 6.871 1.671 6.846 1.00 3.28 C ATOM 244 O HIS A 16 6.297 0.828 7.529 1.00 3.96 O ATOM 245 CB HIS A 16 6.261 3.327 8.644 1.00 3.19 C ATOM 246 CG HIS A 16 6.890 2.702 9.864 1.00 3.64 C ATOM 247 ND1 HIS A 16 7.354 1.446 10.085 1.00 4.15 N flip ATOM 248 CD2 HIS A 16 7.081 3.385 11.046 1.00 4.09 C flip ATOM 249 CE1 HIS A 16 7.812 1.399 11.377 1.00 4.69 C flip ATOM 250 NE2 HIS A 16 7.638 2.581 11.933 1.00 4.72 N flip ATOM 0 H HIS A 16 5.638 3.878 5.993 1.00 3.42 H new ATOM 0 HA HIS A 16 8.099 3.280 7.554 1.00 3.29 H new ATOM 0 HB2 HIS A 16 6.159 4.399 8.811 1.00 3.19 H new ATOM 0 HB3 HIS A 16 5.255 2.926 8.523 1.00 3.19 H new ATOM 0 HD1 HIS A 16 7.361 0.678 9.414 1.00 4.15 H new ATOM 0 HD2 HIS A 16 6.816 4.418 11.220 1.00 4.09 H new ATOM 0 HE1 HIS A 16 8.244 0.535 11.860 1.00 4.69 H new ATOM 259 N LEU A 17 7.359 1.432 5.634 1.00 2.85 N ATOM 260 CA LEU A 17 7.264 0.138 4.978 1.00 3.18 C ATOM 261 C LEU A 17 5.886 -0.465 5.104 1.00 2.78 C ATOM 262 O LEU A 17 5.642 -1.398 5.870 1.00 3.39 O ATOM 263 CB LEU A 17 8.326 -0.804 5.484 1.00 3.74 C ATOM 264 CG LEU A 17 9.500 -0.930 4.535 1.00 4.27 C ATOM 265 CD1 LEU A 17 9.070 -1.601 3.241 1.00 4.88 C ATOM 266 CD2 LEU A 17 10.115 0.432 4.249 1.00 4.78 C ATOM 0 H LEU A 17 7.836 2.140 5.076 1.00 2.85 H new ATOM 0 HA LEU A 17 7.439 0.302 3.915 1.00 3.18 H new ATOM 0 HB2 LEU A 17 8.684 -0.454 6.453 1.00 3.74 H new ATOM 0 HB3 LEU A 17 7.886 -1.788 5.643 1.00 3.74 H new ATOM 0 HG LEU A 17 10.257 -1.552 5.013 1.00 4.27 H new ATOM 0 HD11 LEU A 17 9.926 -1.683 2.572 1.00 4.88 H new ATOM 0 HD12 LEU A 17 8.683 -2.596 3.459 1.00 4.88 H new ATOM 0 HD13 LEU A 17 8.292 -1.006 2.763 1.00 4.88 H new ATOM 0 HD21 LEU A 17 10.956 0.315 3.565 1.00 4.78 H new ATOM 0 HD22 LEU A 17 9.366 1.081 3.796 1.00 4.78 H new ATOM 0 HD23 LEU A 17 10.464 0.877 5.181 1.00 4.78 H new ATOM 278 N ASN A 18 5.007 0.043 4.283 1.00 2.19 N ATOM 279 CA ASN A 18 3.599 -0.233 4.399 1.00 1.93 C ATOM 280 C ASN A 18 3.235 -1.405 3.528 1.00 2.25 C ATOM 281 O ASN A 18 2.118 -1.522 3.051 1.00 2.30 O ATOM 282 CB ASN A 18 2.806 1.013 4.021 1.00 1.95 C ATOM 283 CG ASN A 18 3.387 2.232 4.690 1.00 2.28 C ATOM 284 OD1 ASN A 18 4.119 3.020 4.083 1.00 2.71 O ATOM 285 ND2 ASN A 18 3.115 2.350 5.961 1.00 2.47 N ATOM 0 H ASN A 18 5.248 0.664 3.510 1.00 2.19 H new ATOM 0 HA ASN A 18 3.354 -0.494 5.428 1.00 1.93 H new ATOM 0 HB2 ASN A 18 2.818 1.144 2.939 1.00 1.95 H new ATOM 0 HB3 ASN A 18 1.764 0.891 4.316 1.00 1.95 H new ATOM 0 HD21 ASN A 18 3.513 3.120 6.498 1.00 2.47 H new ATOM 0 HD22 ASN A 18 2.504 1.672 6.417 1.00 2.47 H new ATOM 292 N SER A 19 4.194 -2.295 3.364 1.00 2.89 N ATOM 293 CA SER A 19 4.031 -3.482 2.541 1.00 3.53 C ATOM 294 C SER A 19 3.051 -4.458 3.185 1.00 3.72 C ATOM 295 O SER A 19 2.705 -5.482 2.604 1.00 4.14 O ATOM 296 CB SER A 19 5.399 -4.129 2.330 1.00 4.45 C ATOM 297 OG SER A 19 6.322 -3.173 1.834 1.00 5.09 O ATOM 0 H SER A 19 5.113 -2.217 3.799 1.00 2.89 H new ATOM 0 HA SER A 19 3.615 -3.201 1.573 1.00 3.53 H new ATOM 0 HB2 SER A 19 5.763 -4.542 3.271 1.00 4.45 H new ATOM 0 HB3 SER A 19 5.312 -4.959 1.629 1.00 4.45 H new ATOM 0 HG SER A 19 7.195 -3.598 1.704 1.00 5.09 H new ATOM 303 N MET A 20 2.592 -4.113 4.382 1.00 3.63 N ATOM 304 CA MET A 20 1.583 -4.893 5.073 1.00 4.17 C ATOM 305 C MET A 20 0.234 -4.283 4.780 1.00 3.62 C ATOM 306 O MET A 20 -0.804 -4.924 4.868 1.00 4.03 O ATOM 307 CB MET A 20 1.868 -4.873 6.575 1.00 4.80 C ATOM 308 CG MET A 20 1.467 -3.575 7.258 1.00 4.40 C ATOM 309 SD MET A 20 1.960 -3.506 8.993 1.00 5.36 S ATOM 310 CE MET A 20 1.284 -1.914 9.464 1.00 5.65 C ATOM 0 H MET A 20 2.909 -3.290 4.895 1.00 3.63 H new ATOM 0 HA MET A 20 1.596 -5.929 4.735 1.00 4.17 H new ATOM 0 HB2 MET A 20 1.338 -5.700 7.047 1.00 4.80 H new ATOM 0 HB3 MET A 20 2.932 -5.044 6.736 1.00 4.80 H new ATOM 0 HG2 MET A 20 1.917 -2.737 6.725 1.00 4.40 H new ATOM 0 HG3 MET A 20 0.386 -3.454 7.189 1.00 4.40 H new ATOM 0 HE1 MET A 20 1.505 -1.721 10.514 1.00 5.65 H new ATOM 0 HE2 MET A 20 1.731 -1.133 8.850 1.00 5.65 H new ATOM 0 HE3 MET A 20 0.204 -1.919 9.315 1.00 5.65 H new ATOM 320 N GLU A 21 0.299 -3.021 4.422 1.00 2.82 N ATOM 321 CA GLU A 21 -0.856 -2.244 4.028 1.00 2.45 C ATOM 322 C GLU A 21 -1.130 -2.442 2.550 1.00 1.91 C ATOM 323 O GLU A 21 -2.243 -2.791 2.156 1.00 2.00 O ATOM 324 CB GLU A 21 -0.583 -0.771 4.312 1.00 2.25 C ATOM 325 CG GLU A 21 -0.338 -0.499 5.776 1.00 2.89 C ATOM 326 CD GLU A 21 -0.017 0.949 6.056 1.00 3.67 C ATOM 327 OE1 GLU A 21 -0.676 1.824 5.460 1.00 4.31 O ATOM 328 OE2 GLU A 21 0.891 1.221 6.871 1.00 3.98 O ATOM 0 H GLU A 21 1.172 -2.495 4.396 1.00 2.82 H new ATOM 0 HA GLU A 21 -1.729 -2.571 4.593 1.00 2.45 H new ATOM 0 HB2 GLU A 21 0.284 -0.448 3.736 1.00 2.25 H new ATOM 0 HB3 GLU A 21 -1.431 -0.176 3.972 1.00 2.25 H new ATOM 0 HG2 GLU A 21 -1.220 -0.788 6.347 1.00 2.89 H new ATOM 0 HG3 GLU A 21 0.485 -1.123 6.124 1.00 2.89 H new ATOM 335 N ARG A 22 -0.087 -2.224 1.750 1.00 1.71 N ATOM 336 CA ARG A 22 -0.165 -2.334 0.298 1.00 1.84 C ATOM 337 C ARG A 22 -0.906 -3.575 -0.131 1.00 2.09 C ATOM 338 O ARG A 22 -1.976 -3.489 -0.716 1.00 1.80 O ATOM 339 CB ARG A 22 1.218 -2.398 -0.327 1.00 2.59 C ATOM 340 CG ARG A 22 1.820 -1.053 -0.707 1.00 2.85 C ATOM 341 CD ARG A 22 2.580 -0.428 0.440 1.00 2.77 C ATOM 342 NE ARG A 22 2.075 0.895 0.795 1.00 2.85 N ATOM 343 CZ ARG A 22 2.578 2.040 0.335 1.00 3.71 C ATOM 344 NH1 ARG A 22 3.588 2.029 -0.525 1.00 4.62 N ATOM 345 NH2 ARG A 22 2.064 3.194 0.735 1.00 3.92 N ATOM 0 H ARG A 22 0.838 -1.965 2.094 1.00 1.71 H new ATOM 0 HA ARG A 22 -0.697 -1.445 -0.040 1.00 1.84 H new ATOM 0 HB2 ARG A 22 1.892 -2.896 0.371 1.00 2.59 H new ATOM 0 HB3 ARG A 22 1.167 -3.021 -1.220 1.00 2.59 H new ATOM 0 HG2 ARG A 22 2.489 -1.183 -1.557 1.00 2.85 H new ATOM 0 HG3 ARG A 22 1.026 -0.378 -1.026 1.00 2.85 H new ATOM 0 HD2 ARG A 22 2.519 -1.081 1.310 1.00 2.77 H new ATOM 0 HD3 ARG A 22 3.634 -0.351 0.173 1.00 2.77 H new ATOM 0 HE ARG A 22 1.285 0.946 1.438 1.00 2.85 H new ATOM 0 HH11 ARG A 22 3.983 1.142 -0.837 1.00 4.62 H new ATOM 0 HH12 ARG A 22 3.970 2.908 -0.874 1.00 4.62 H new ATOM 0 HH21 ARG A 22 1.285 3.204 1.394 1.00 3.92 H new ATOM 0 HH22 ARG A 22 2.447 4.072 0.384 1.00 3.92 H new ATOM 359 N VAL A 23 -0.348 -4.727 0.207 1.00 2.84 N ATOM 360 CA VAL A 23 -0.807 -6.001 -0.310 1.00 3.44 C ATOM 361 C VAL A 23 -2.247 -6.309 0.099 1.00 3.21 C ATOM 362 O VAL A 23 -2.781 -7.337 -0.281 1.00 3.61 O ATOM 363 CB VAL A 23 0.096 -7.109 0.213 1.00 4.45 C ATOM 364 CG1 VAL A 23 1.517 -6.954 -0.300 1.00 4.83 C ATOM 365 CG2 VAL A 23 0.041 -7.035 1.702 1.00 4.66 C ATOM 0 H VAL A 23 0.440 -4.802 0.851 1.00 2.84 H new ATOM 0 HA VAL A 23 -0.771 -5.944 -1.398 1.00 3.44 H new ATOM 0 HB VAL A 23 -0.243 -8.084 -0.138 1.00 4.45 H new ATOM 0 HG11 VAL A 23 2.136 -7.761 0.092 1.00 4.83 H new ATOM 0 HG12 VAL A 23 1.517 -6.993 -1.389 1.00 4.83 H new ATOM 0 HG13 VAL A 23 1.920 -5.996 0.028 1.00 4.83 H new ATOM 0 HG21 VAL A 23 0.675 -7.812 2.129 1.00 4.66 H new ATOM 0 HG22 VAL A 23 0.394 -6.058 2.031 1.00 4.66 H new ATOM 0 HG23 VAL A 23 -0.986 -7.181 2.036 1.00 4.66 H new ATOM 375 N GLU A 24 -2.846 -5.439 0.902 1.00 2.83 N ATOM 376 CA GLU A 24 -4.259 -5.543 1.233 1.00 3.01 C ATOM 377 C GLU A 24 -5.058 -4.636 0.325 1.00 2.32 C ATOM 378 O GLU A 24 -6.102 -5.015 -0.210 1.00 2.43 O ATOM 379 CB GLU A 24 -4.508 -5.130 2.677 1.00 3.49 C ATOM 380 CG GLU A 24 -3.517 -5.729 3.637 1.00 4.04 C ATOM 381 CD GLU A 24 -3.680 -7.229 3.789 1.00 4.75 C ATOM 382 OE1 GLU A 24 -4.626 -7.657 4.486 1.00 5.18 O ATOM 383 OE2 GLU A 24 -2.866 -7.987 3.226 1.00 5.15 O ATOM 0 H GLU A 24 -2.370 -4.649 1.338 1.00 2.83 H new ATOM 0 HA GLU A 24 -4.566 -6.580 1.101 1.00 3.01 H new ATOM 0 HB2 GLU A 24 -4.466 -4.043 2.751 1.00 3.49 H new ATOM 0 HB3 GLU A 24 -5.515 -5.431 2.967 1.00 3.49 H new ATOM 0 HG2 GLU A 24 -2.506 -5.511 3.292 1.00 4.04 H new ATOM 0 HG3 GLU A 24 -3.630 -5.255 4.612 1.00 4.04 H new ATOM 390 N TRP A 25 -4.577 -3.424 0.142 1.00 1.79 N ATOM 391 CA TRP A 25 -5.290 -2.516 -0.719 1.00 1.68 C ATOM 392 C TRP A 25 -5.070 -2.798 -2.179 1.00 1.52 C ATOM 393 O TRP A 25 -5.852 -2.344 -3.011 1.00 1.85 O ATOM 394 CB TRP A 25 -5.044 -1.055 -0.444 1.00 2.10 C ATOM 395 CG TRP A 25 -3.635 -0.557 -0.320 1.00 1.95 C ATOM 396 CD1 TRP A 25 -2.973 -0.291 0.829 1.00 1.96 C ATOM 397 CD2 TRP A 25 -2.752 -0.183 -1.384 1.00 2.26 C ATOM 398 NE1 TRP A 25 -1.748 0.269 0.558 1.00 2.01 N ATOM 399 CE2 TRP A 25 -1.588 0.336 -0.800 1.00 2.37 C ATOM 400 CE3 TRP A 25 -2.843 -0.231 -2.764 1.00 2.76 C ATOM 401 CZ2 TRP A 25 -0.522 0.813 -1.563 1.00 3.06 C ATOM 402 CZ3 TRP A 25 -1.788 0.230 -3.526 1.00 3.51 C ATOM 403 CH2 TRP A 25 -0.641 0.753 -2.922 1.00 3.67 C ATOM 0 H TRP A 25 -3.724 -3.057 0.564 1.00 1.79 H new ATOM 0 HA TRP A 25 -6.333 -2.712 -0.471 1.00 1.68 H new ATOM 0 HB2 TRP A 25 -5.523 -0.487 -1.241 1.00 2.10 H new ATOM 0 HB3 TRP A 25 -5.562 -0.804 0.482 1.00 2.10 H new ATOM 0 HD1 TRP A 25 -3.354 -0.491 1.820 1.00 1.96 H new ATOM 0 HE1 TRP A 25 -1.070 0.583 1.253 1.00 2.01 H new ATOM 0 HE3 TRP A 25 -3.729 -0.625 -3.240 1.00 2.76 H new ATOM 0 HZ2 TRP A 25 0.365 1.215 -1.096 1.00 3.06 H new ATOM 0 HZ3 TRP A 25 -1.850 0.186 -4.603 1.00 3.51 H new ATOM 0 HH2 TRP A 25 0.166 1.116 -3.541 1.00 3.67 H new ATOM 414 N LEU A 26 -4.022 -3.541 -2.501 1.00 1.68 N ATOM 415 CA LEU A 26 -3.792 -3.940 -3.867 1.00 2.31 C ATOM 416 C LEU A 26 -5.050 -4.507 -4.483 1.00 2.21 C ATOM 417 O LEU A 26 -5.318 -4.314 -5.655 1.00 2.72 O ATOM 418 CB LEU A 26 -2.684 -4.993 -3.973 1.00 3.08 C ATOM 419 CG LEU A 26 -1.357 -4.633 -3.323 1.00 3.26 C ATOM 420 CD1 LEU A 26 -0.218 -5.461 -3.902 1.00 4.28 C ATOM 421 CD2 LEU A 26 -1.108 -3.159 -3.484 1.00 3.08 C ATOM 0 H LEU A 26 -3.326 -3.874 -1.835 1.00 1.68 H new ATOM 0 HA LEU A 26 -3.485 -3.043 -4.405 1.00 2.31 H new ATOM 0 HB2 LEU A 26 -3.046 -5.919 -3.525 1.00 3.08 H new ATOM 0 HB3 LEU A 26 -2.505 -5.198 -5.028 1.00 3.08 H new ATOM 0 HG LEU A 26 -1.405 -4.865 -2.259 1.00 3.26 H new ATOM 0 HD11 LEU A 26 0.718 -5.181 -3.418 1.00 4.28 H new ATOM 0 HD12 LEU A 26 -0.414 -6.519 -3.730 1.00 4.28 H new ATOM 0 HD13 LEU A 26 -0.142 -5.276 -4.973 1.00 4.28 H new ATOM 0 HD21 LEU A 26 -0.157 -2.898 -3.019 1.00 3.08 H new ATOM 0 HD22 LEU A 26 -1.074 -2.909 -4.545 1.00 3.08 H new ATOM 0 HD23 LEU A 26 -1.912 -2.600 -3.005 1.00 3.08 H new ATOM 433 N ARG A 27 -5.836 -5.166 -3.658 1.00 1.86 N ATOM 434 CA ARG A 27 -6.966 -5.936 -4.127 1.00 2.01 C ATOM 435 C ARG A 27 -8.256 -5.158 -3.980 1.00 1.93 C ATOM 436 O ARG A 27 -9.137 -5.245 -4.836 1.00 2.35 O ATOM 437 CB ARG A 27 -7.031 -7.249 -3.367 1.00 2.73 C ATOM 438 CG ARG A 27 -5.704 -7.993 -3.336 1.00 3.40 C ATOM 439 CD ARG A 27 -4.871 -7.593 -2.125 1.00 3.51 C ATOM 440 NE ARG A 27 -5.708 -7.486 -0.943 1.00 4.13 N ATOM 441 CZ ARG A 27 -5.696 -8.357 0.069 1.00 5.14 C ATOM 442 NH1 ARG A 27 -4.899 -9.413 0.029 1.00 5.48 N ATOM 443 NH2 ARG A 27 -6.488 -8.176 1.118 1.00 5.96 N ATOM 0 H ARG A 27 -5.709 -5.182 -2.646 1.00 1.86 H new ATOM 0 HA ARG A 27 -6.835 -6.146 -5.189 1.00 2.01 H new ATOM 0 HB2 ARG A 27 -7.354 -7.053 -2.344 1.00 2.73 H new ATOM 0 HB3 ARG A 27 -7.787 -7.888 -3.823 1.00 2.73 H new ATOM 0 HG2 ARG A 27 -5.888 -9.067 -3.314 1.00 3.40 H new ATOM 0 HG3 ARG A 27 -5.146 -7.783 -4.249 1.00 3.40 H new ATOM 0 HD2 ARG A 27 -4.087 -8.331 -1.956 1.00 3.51 H new ATOM 0 HD3 ARG A 27 -4.377 -6.640 -2.315 1.00 3.51 H new ATOM 0 HE ARG A 27 -6.347 -6.693 -0.882 1.00 4.13 H new ATOM 0 HH11 ARG A 27 -4.292 -9.563 -0.777 1.00 5.48 H new ATOM 0 HH12 ARG A 27 -4.892 -10.076 0.804 1.00 5.48 H new ATOM 0 HH21 ARG A 27 -7.110 -7.368 1.154 1.00 5.96 H new ATOM 0 HH22 ARG A 27 -6.475 -8.844 1.888 1.00 5.96 H new ATOM 457 N LYS A 28 -8.363 -4.374 -2.917 1.00 1.93 N ATOM 458 CA LYS A 28 -9.582 -3.626 -2.668 1.00 2.65 C ATOM 459 C LYS A 28 -9.585 -2.298 -3.405 1.00 2.99 C ATOM 460 O LYS A 28 -10.591 -1.591 -3.413 1.00 3.82 O ATOM 461 CB LYS A 28 -9.774 -3.405 -1.180 1.00 3.34 C ATOM 462 CG LYS A 28 -8.733 -2.510 -0.587 1.00 3.22 C ATOM 463 CD LYS A 28 -8.996 -2.245 0.873 1.00 4.01 C ATOM 464 CE LYS A 28 -8.076 -1.160 1.385 1.00 3.98 C ATOM 465 NZ LYS A 28 -8.287 -0.886 2.831 1.00 4.78 N ATOM 0 H LYS A 28 -7.629 -4.241 -2.222 1.00 1.93 H new ATOM 0 HA LYS A 28 -10.415 -4.217 -3.048 1.00 2.65 H new ATOM 0 HB2 LYS A 28 -10.760 -2.973 -1.006 1.00 3.34 H new ATOM 0 HB3 LYS A 28 -9.753 -4.367 -0.669 1.00 3.34 H new ATOM 0 HG2 LYS A 28 -7.750 -2.967 -0.703 1.00 3.22 H new ATOM 0 HG3 LYS A 28 -8.712 -1.566 -1.131 1.00 3.22 H new ATOM 0 HD2 LYS A 28 -10.035 -1.946 1.014 1.00 4.01 H new ATOM 0 HD3 LYS A 28 -8.846 -3.159 1.448 1.00 4.01 H new ATOM 0 HE2 LYS A 28 -7.040 -1.456 1.220 1.00 3.98 H new ATOM 0 HE3 LYS A 28 -8.242 -0.246 0.815 1.00 3.98 H new ATOM 0 HZ1 LYS A 28 -7.636 -0.136 3.141 1.00 4.78 H new ATOM 0 HZ2 LYS A 28 -9.268 -0.579 2.987 1.00 4.78 H new ATOM 0 HZ3 LYS A 28 -8.104 -1.751 3.379 1.00 4.78 H new ATOM 479 N LYS A 29 -8.471 -1.947 -4.026 1.00 2.72 N ATOM 480 CA LYS A 29 -8.405 -0.686 -4.733 1.00 3.59 C ATOM 481 C LYS A 29 -8.130 -0.874 -6.227 1.00 3.89 C ATOM 482 O LYS A 29 -8.209 0.086 -6.991 1.00 4.77 O ATOM 483 CB LYS A 29 -7.335 0.242 -4.132 1.00 3.95 C ATOM 484 CG LYS A 29 -7.414 0.443 -2.617 1.00 3.80 C ATOM 485 CD LYS A 29 -8.793 0.898 -2.160 1.00 4.50 C ATOM 486 CE LYS A 29 -9.157 2.265 -2.720 1.00 5.21 C ATOM 487 NZ LYS A 29 -10.459 2.744 -2.188 1.00 5.96 N ATOM 0 H LYS A 29 -7.618 -2.506 -4.054 1.00 2.72 H new ATOM 0 HA LYS A 29 -9.385 -0.224 -4.618 1.00 3.59 H new ATOM 0 HB2 LYS A 29 -6.352 -0.159 -4.377 1.00 3.95 H new ATOM 0 HB3 LYS A 29 -7.411 1.216 -4.615 1.00 3.95 H new ATOM 0 HG2 LYS A 29 -7.159 -0.491 -2.116 1.00 3.80 H new ATOM 0 HG3 LYS A 29 -6.672 1.181 -2.313 1.00 3.80 H new ATOM 0 HD2 LYS A 29 -9.538 0.167 -2.474 1.00 4.50 H new ATOM 0 HD3 LYS A 29 -8.821 0.933 -1.071 1.00 4.50 H new ATOM 0 HE2 LYS A 29 -8.375 2.982 -2.469 1.00 5.21 H new ATOM 0 HE3 LYS A 29 -9.205 2.213 -3.808 1.00 5.21 H new ATOM 0 HZ1 LYS A 29 -10.676 3.678 -2.590 1.00 5.96 H new ATOM 0 HZ2 LYS A 29 -11.209 2.072 -2.449 1.00 5.96 H new ATOM 0 HZ3 LYS A 29 -10.405 2.817 -1.152 1.00 5.96 H new ATOM 501 N LEU A 30 -7.798 -2.091 -6.663 1.00 3.45 N ATOM 502 CA LEU A 30 -7.503 -2.301 -8.066 1.00 4.19 C ATOM 503 C LEU A 30 -8.791 -2.604 -8.834 1.00 4.58 C ATOM 504 O LEU A 30 -8.964 -2.169 -9.972 1.00 5.50 O ATOM 505 CB LEU A 30 -6.438 -3.401 -8.244 1.00 4.02 C ATOM 506 CG LEU A 30 -6.921 -4.769 -8.735 1.00 4.00 C ATOM 507 CD1 LEU A 30 -6.597 -4.940 -10.211 1.00 4.89 C ATOM 508 CD2 LEU A 30 -6.291 -5.893 -7.926 1.00 3.49 C ATOM 0 H LEU A 30 -7.730 -2.922 -6.075 1.00 3.45 H new ATOM 0 HA LEU A 30 -7.081 -1.387 -8.484 1.00 4.19 H new ATOM 0 HB2 LEU A 30 -5.689 -3.035 -8.946 1.00 4.02 H new ATOM 0 HB3 LEU A 30 -5.936 -3.543 -7.287 1.00 4.02 H new ATOM 0 HG LEU A 30 -8.001 -4.817 -8.599 1.00 4.00 H new ATOM 0 HD11 LEU A 30 -6.945 -5.916 -10.549 1.00 4.89 H new ATOM 0 HD12 LEU A 30 -7.094 -4.158 -10.786 1.00 4.89 H new ATOM 0 HD13 LEU A 30 -5.519 -4.868 -10.358 1.00 4.89 H new ATOM 0 HD21 LEU A 30 -6.651 -6.853 -8.295 1.00 3.49 H new ATOM 0 HD22 LEU A 30 -5.206 -5.849 -8.026 1.00 3.49 H new ATOM 0 HD23 LEU A 30 -6.564 -5.783 -6.876 1.00 3.49 H new ATOM 520 N GLN A 31 -9.695 -3.330 -8.178 1.00 3.94 N ATOM 521 CA GLN A 31 -11.019 -3.647 -8.726 1.00 4.30 C ATOM 522 C GLN A 31 -11.823 -4.422 -7.698 1.00 3.72 C ATOM 523 O GLN A 31 -12.536 -5.362 -8.041 1.00 3.87 O ATOM 524 CB GLN A 31 -10.927 -4.436 -10.051 1.00 4.67 C ATOM 525 CG GLN A 31 -9.900 -5.573 -10.075 1.00 4.35 C ATOM 526 CD GLN A 31 -10.159 -6.660 -9.049 1.00 3.81 C ATOM 527 OE1 GLN A 31 -10.878 -7.620 -9.318 1.00 4.14 O ATOM 528 NE2 GLN A 31 -9.562 -6.518 -7.872 1.00 3.24 N ATOM 0 H GLN A 31 -9.532 -3.717 -7.249 1.00 3.94 H new ATOM 0 HA GLN A 31 -11.523 -2.707 -8.951 1.00 4.30 H new ATOM 0 HB2 GLN A 31 -11.909 -4.853 -10.274 1.00 4.67 H new ATOM 0 HB3 GLN A 31 -10.688 -3.738 -10.853 1.00 4.67 H new ATOM 0 HG2 GLN A 31 -9.892 -6.020 -11.069 1.00 4.35 H new ATOM 0 HG3 GLN A 31 -8.907 -5.156 -9.905 1.00 4.35 H new ATOM 0 HE21 GLN A 31 -8.974 -5.704 -7.693 1.00 3.24 H new ATOM 0 HE22 GLN A 31 -9.691 -7.223 -7.146 1.00 3.24 H new ATOM 537 N ASP A 32 -11.718 -3.953 -6.452 1.00 3.37 N ATOM 538 CA ASP A 32 -12.144 -4.683 -5.248 1.00 3.17 C ATOM 539 C ASP A 32 -13.134 -5.812 -5.512 1.00 3.14 C ATOM 540 O ASP A 32 -14.305 -5.600 -5.827 1.00 3.47 O ATOM 541 CB ASP A 32 -12.680 -3.715 -4.190 1.00 3.99 C ATOM 542 CG ASP A 32 -13.894 -2.924 -4.640 1.00 4.29 C ATOM 543 OD1 ASP A 32 -13.750 -2.046 -5.516 1.00 4.65 O ATOM 544 OD2 ASP A 32 -14.996 -3.165 -4.103 1.00 4.50 O ATOM 0 H ASP A 32 -11.326 -3.035 -6.244 1.00 3.37 H new ATOM 0 HA ASP A 32 -11.247 -5.173 -4.868 1.00 3.17 H new ATOM 0 HB2 ASP A 32 -12.938 -4.278 -3.293 1.00 3.99 H new ATOM 0 HB3 ASP A 32 -11.888 -3.020 -3.913 1.00 3.99 H new ATOM 549 N VAL A 33 -12.622 -7.022 -5.371 1.00 3.17 N ATOM 550 CA VAL A 33 -13.378 -8.224 -5.685 1.00 3.55 C ATOM 551 C VAL A 33 -13.372 -9.212 -4.517 1.00 3.69 C ATOM 552 O VAL A 33 -14.390 -9.827 -4.217 1.00 4.19 O ATOM 553 CB VAL A 33 -12.836 -8.899 -6.967 1.00 4.21 C ATOM 554 CG1 VAL A 33 -11.433 -9.457 -6.763 1.00 5.00 C ATOM 555 CG2 VAL A 33 -13.787 -9.985 -7.452 1.00 4.87 C ATOM 0 H VAL A 33 -11.675 -7.200 -5.037 1.00 3.17 H new ATOM 0 HA VAL A 33 -14.410 -7.922 -5.863 1.00 3.55 H new ATOM 0 HB VAL A 33 -12.771 -8.130 -7.737 1.00 4.21 H new ATOM 0 HG11 VAL A 33 -11.089 -9.923 -7.686 1.00 5.00 H new ATOM 0 HG12 VAL A 33 -10.756 -8.648 -6.490 1.00 5.00 H new ATOM 0 HG13 VAL A 33 -11.449 -10.200 -5.966 1.00 5.00 H new ATOM 0 HG21 VAL A 33 -13.384 -10.445 -8.354 1.00 4.87 H new ATOM 0 HG22 VAL A 33 -13.899 -10.743 -6.677 1.00 4.87 H new ATOM 0 HG23 VAL A 33 -14.760 -9.545 -7.672 1.00 4.87 H new ATOM 565 N HIS A 34 -12.232 -9.358 -3.846 1.00 3.73 N ATOM 566 CA HIS A 34 -12.156 -10.239 -2.684 1.00 4.44 C ATOM 567 C HIS A 34 -11.943 -9.414 -1.429 1.00 4.15 C ATOM 568 O HIS A 34 -11.143 -9.760 -0.567 1.00 4.91 O ATOM 569 CB HIS A 34 -11.028 -11.267 -2.837 1.00 5.51 C ATOM 570 CG HIS A 34 -11.257 -12.254 -3.935 1.00 6.47 C ATOM 571 ND1 HIS A 34 -10.278 -12.638 -4.822 1.00 7.18 N ATOM 572 CD2 HIS A 34 -12.362 -12.952 -4.276 1.00 7.10 C ATOM 573 CE1 HIS A 34 -10.774 -13.524 -5.661 1.00 8.09 C ATOM 574 NE2 HIS A 34 -12.037 -13.736 -5.351 1.00 8.04 N ATOM 0 H HIS A 34 -11.360 -8.885 -4.082 1.00 3.73 H new ATOM 0 HA HIS A 34 -13.097 -10.784 -2.606 1.00 4.44 H new ATOM 0 HB2 HIS A 34 -10.092 -10.741 -3.024 1.00 5.51 H new ATOM 0 HB3 HIS A 34 -10.909 -11.805 -1.896 1.00 5.51 H new ATOM 0 HD2 HIS A 34 -13.325 -12.901 -3.790 1.00 7.10 H new ATOM 0 HE1 HIS A 34 -10.235 -13.998 -6.468 1.00 8.09 H new ATOM 0 HE2 HIS A 34 -12.668 -14.377 -5.832 1.00 8.04 H new ATOM 583 N ASN A 35 -12.659 -8.301 -1.350 1.00 3.43 N ATOM 584 CA ASN A 35 -12.493 -7.361 -0.246 1.00 3.78 C ATOM 585 C ASN A 35 -13.834 -6.767 0.113 1.00 3.71 C ATOM 586 O ASN A 35 -13.922 -5.649 0.612 1.00 4.23 O ATOM 587 CB ASN A 35 -11.546 -6.226 -0.625 1.00 4.29 C ATOM 588 CG ASN A 35 -10.604 -6.599 -1.743 1.00 3.70 C ATOM 589 OD1 ASN A 35 -9.484 -7.047 -1.515 1.00 4.28 O ATOM 590 ND2 ASN A 35 -11.072 -6.437 -2.970 1.00 2.92 N ATOM 0 H ASN A 35 -13.361 -8.025 -2.037 1.00 3.43 H new ATOM 0 HA ASN A 35 -12.073 -7.905 0.600 1.00 3.78 H new ATOM 0 HB2 ASN A 35 -12.130 -5.356 -0.924 1.00 4.29 H new ATOM 0 HB3 ASN A 35 -10.966 -5.935 0.251 1.00 4.29 H new ATOM 0 HD21 ASN A 35 -10.495 -6.688 -3.773 1.00 2.92 H new ATOM 0 HD22 ASN A 35 -12.009 -6.061 -3.113 1.00 2.92 H new ATOM 597 N PHE A 36 -14.879 -7.513 -0.184 1.00 3.60 N ATOM 598 CA PHE A 36 -16.229 -7.094 0.135 1.00 4.03 C ATOM 599 C PHE A 36 -16.497 -7.222 1.640 1.00 4.73 C ATOM 600 O PHE A 36 -17.000 -6.280 2.253 1.00 5.53 O ATOM 601 CB PHE A 36 -17.226 -7.894 -0.695 1.00 4.21 C ATOM 602 CG PHE A 36 -17.426 -7.333 -2.070 1.00 4.49 C ATOM 603 CD1 PHE A 36 -18.382 -6.361 -2.307 1.00 4.77 C ATOM 604 CD2 PHE A 36 -16.667 -7.795 -3.131 1.00 4.99 C ATOM 605 CE1 PHE A 36 -18.570 -5.852 -3.576 1.00 5.57 C ATOM 606 CE2 PHE A 36 -16.852 -7.291 -4.404 1.00 5.69 C ATOM 607 CZ PHE A 36 -17.784 -6.268 -4.607 1.00 5.98 C ATOM 0 H PHE A 36 -14.818 -8.419 -0.649 1.00 3.60 H new ATOM 0 HA PHE A 36 -16.350 -6.041 -0.119 1.00 4.03 H new ATOM 0 HB2 PHE A 36 -16.879 -8.924 -0.776 1.00 4.21 H new ATOM 0 HB3 PHE A 36 -18.184 -7.920 -0.176 1.00 4.21 H new ATOM 0 HD1 PHE A 36 -18.987 -5.997 -1.490 1.00 4.77 H new ATOM 0 HD2 PHE A 36 -15.922 -8.558 -2.962 1.00 4.99 H new ATOM 0 HE1 PHE A 36 -19.344 -5.120 -3.752 1.00 5.57 H new ATOM 0 HE2 PHE A 36 -16.283 -7.683 -5.234 1.00 5.69 H new ATOM 0 HZ PHE A 36 -17.880 -5.809 -5.580 1.00 5.98 H new ATOM 617 N PRO A 37 -16.170 -8.381 2.266 1.00 4.89 N ATOM 618 CA PRO A 37 -16.201 -8.504 3.729 1.00 5.92 C ATOM 619 C PRO A 37 -15.317 -7.454 4.433 1.00 6.51 C ATOM 620 O PRO A 37 -15.783 -6.807 5.369 1.00 7.44 O ATOM 621 CB PRO A 37 -15.708 -9.932 3.993 1.00 6.27 C ATOM 622 CG PRO A 37 -15.979 -10.667 2.726 1.00 5.62 C ATOM 623 CD PRO A 37 -15.813 -9.662 1.622 1.00 4.61 C ATOM 0 HA PRO A 37 -17.198 -8.322 4.130 1.00 5.92 H new ATOM 0 HB2 PRO A 37 -14.646 -9.945 4.239 1.00 6.27 H new ATOM 0 HB3 PRO A 37 -16.235 -10.384 4.833 1.00 6.27 H new ATOM 0 HG2 PRO A 37 -15.287 -11.500 2.603 1.00 5.62 H new ATOM 0 HG3 PRO A 37 -16.986 -11.085 2.725 1.00 5.62 H new ATOM 0 HD2 PRO A 37 -14.792 -9.649 1.241 1.00 4.61 H new ATOM 0 HD3 PRO A 37 -16.466 -9.882 0.777 1.00 4.61 H new ATOM 631 N PRO A 38 -14.024 -7.281 4.028 1.00 6.24 N ATOM 632 CA PRO A 38 -13.202 -6.162 4.487 1.00 7.06 C ATOM 633 C PRO A 38 -13.936 -4.827 4.416 1.00 7.57 C ATOM 634 O PRO A 38 -14.417 -4.424 3.356 1.00 7.35 O ATOM 635 CB PRO A 38 -12.021 -6.181 3.521 1.00 6.60 C ATOM 636 CG PRO A 38 -11.853 -7.618 3.211 1.00 5.90 C ATOM 637 CD PRO A 38 -13.241 -8.178 3.157 1.00 5.44 C ATOM 0 HA PRO A 38 -12.918 -6.265 5.534 1.00 7.06 H new ATOM 0 HB2 PRO A 38 -12.227 -5.598 2.623 1.00 6.60 H new ATOM 0 HB3 PRO A 38 -11.124 -5.761 3.975 1.00 6.60 H new ATOM 0 HG2 PRO A 38 -11.336 -7.757 2.262 1.00 5.90 H new ATOM 0 HG3 PRO A 38 -11.257 -8.118 3.975 1.00 5.90 H new ATOM 0 HD2 PRO A 38 -13.629 -8.184 2.139 1.00 5.44 H new ATOM 0 HD3 PRO A 38 -13.270 -9.207 3.515 1.00 5.44 H new ATOM 645 N ASP A 39 -14.020 -4.153 5.553 1.00 8.47 N ATOM 646 CA ASP A 39 -14.761 -2.918 5.669 1.00 9.29 C ATOM 647 C ASP A 39 -13.867 -1.716 5.390 1.00 10.02 C ATOM 648 O ASP A 39 -14.145 -0.979 4.421 1.00 10.39 O ATOM 649 CB ASP A 39 -15.347 -2.844 7.070 1.00 10.11 C ATOM 650 CG ASP A 39 -16.023 -1.523 7.356 1.00 10.93 C ATOM 651 OD1 ASP A 39 -16.954 -1.149 6.611 1.00 11.14 O ATOM 652 OD2 ASP A 39 -15.615 -0.842 8.319 1.00 11.49 O ATOM 653 OXT ASP A 39 -12.872 -1.531 6.122 1.00 10.37 O ATOM 0 H ASP A 39 -13.573 -4.452 6.420 1.00 8.47 H new ATOM 0 HA ASP A 39 -15.562 -2.899 4.930 1.00 9.29 H new ATOM 0 HB2 ASP A 39 -16.068 -3.651 7.200 1.00 10.11 H new ATOM 0 HB3 ASP A 39 -14.553 -3.006 7.799 1.00 10.11 H new TER 658 ASP A 39