USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 hydrogens (5 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 53 MET CE :methyl -173:sc= -2.79! (180deg=-2.94!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0624 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 1.06 K(o=1.1,f=-0.083) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN :FLIP amide:sc= -0.702 F(o=-1.9!,f=-0.7) USER MOD Single : A 67 GLN :FLIP amide:sc= -0.482 F(o=-2.9!,f=-0.48) USER MOD Single : A 70 MET CE :methyl 150:sc= -2.39 (180deg=-4.34!) USER MOD Single : A 71 LYS NZ :NH3+ 174:sc= 0.591 (180deg=0.463) USER MOD Single : A 73 LYS NZ :NH3+ 175:sc=-0.000741 (180deg=-0.0357) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 52 0.548 1.801 5.430 1.00 5.33 C HETATM 2 O ACE A 52 0.552 2.898 4.850 1.00 3.14 O HETATM 3 CH3 ACE A 52 1.611 0.775 5.147 1.00 30.34 C HETATM 0 H1 ACE A 52 2.152 0.549 6.066 1.00 30.34 H new HETATM 0 H2 ACE A 52 1.147 -0.135 4.766 1.00 30.34 H new HETATM 0 H3 ACE A 52 2.306 1.166 4.404 1.00 30.34 H new ATOM 7 N MET A 53 -0.358 1.476 6.324 1.00 32.44 N ATOM 8 CA MET A 53 -1.426 2.377 6.670 1.00 32.00 C ATOM 9 C MET A 53 -1.003 3.329 7.754 1.00 13.44 C ATOM 10 O MET A 53 -0.798 2.943 8.902 1.00 10.22 O ATOM 11 CB MET A 53 -2.714 1.635 7.053 1.00 23.22 C ATOM 12 CG MET A 53 -3.791 2.545 7.648 1.00 72.20 C ATOM 13 SD MET A 53 -5.387 1.739 7.814 1.00 12.50 S ATOM 14 CE MET A 53 -5.836 1.607 6.085 1.00 11.33 C ATOM 0 H MET A 53 -0.373 0.588 6.826 1.00 32.44 H new ATOM 0 HA MET A 53 -1.651 2.959 5.777 1.00 32.00 H new ATOM 0 HB2 MET A 53 -3.116 1.141 6.168 1.00 23.22 H new ATOM 0 HB3 MET A 53 -2.473 0.853 7.773 1.00 23.22 H new ATOM 0 HG2 MET A 53 -3.463 2.892 8.628 1.00 72.20 H new ATOM 0 HG3 MET A 53 -3.901 3.427 7.017 1.00 72.20 H new ATOM 0 HE1 MET A 53 -6.859 1.241 6.002 1.00 11.33 H new ATOM 0 HE2 MET A 53 -5.762 2.587 5.614 1.00 11.33 H new ATOM 0 HE3 MET A 53 -5.160 0.913 5.586 1.00 11.33 H new ATOM 24 N THR A 54 -0.828 4.545 7.369 1.00 54.41 N ATOM 25 CA THR A 54 -0.494 5.605 8.260 1.00 11.12 C ATOM 26 C THR A 54 -1.778 6.281 8.725 1.00 45.34 C ATOM 27 O THR A 54 -2.890 5.861 8.334 1.00 31.43 O ATOM 28 CB THR A 54 0.358 6.620 7.498 1.00 71.22 C ATOM 29 OG1 THR A 54 -0.292 6.903 6.229 1.00 54.31 O ATOM 30 CG2 THR A 54 1.762 6.081 7.258 1.00 23.52 C ATOM 0 H THR A 54 -0.916 4.840 6.397 1.00 54.41 H new ATOM 0 HA THR A 54 0.053 5.222 9.122 1.00 11.12 H new ATOM 0 HB THR A 54 0.450 7.532 8.088 1.00 71.22 H new ATOM 0 HG1 THR A 54 0.241 7.555 5.727 1.00 54.31 H new ATOM 0 HG21 THR A 54 2.348 6.822 6.714 1.00 23.52 H new ATOM 0 HG22 THR A 54 2.240 5.872 8.215 1.00 23.52 H new ATOM 0 HG23 THR A 54 1.704 5.163 6.673 1.00 23.52 H new ATOM 38 N ARG A 55 -1.651 7.301 9.542 1.00 64.23 N ATOM 39 CA ARG A 55 -2.786 8.095 9.962 1.00 20.41 C ATOM 40 C ARG A 55 -3.426 8.756 8.739 1.00 2.41 C ATOM 41 O ARG A 55 -4.636 8.894 8.664 1.00 35.51 O ATOM 42 CB ARG A 55 -2.355 9.155 10.985 1.00 64.31 C ATOM 43 CG ARG A 55 -3.460 10.118 11.389 1.00 20.35 C ATOM 44 CD ARG A 55 -2.964 11.157 12.370 1.00 73.33 C ATOM 45 NE ARG A 55 -3.966 12.207 12.586 1.00 54.31 N ATOM 46 CZ ARG A 55 -3.805 13.285 13.355 1.00 13.25 C ATOM 47 NH1 ARG A 55 -2.717 13.431 14.102 1.00 55.54 N1+ ATOM 48 NH2 ARG A 55 -4.748 14.211 13.384 1.00 45.13 N ATOM 0 H ARG A 55 -0.760 7.605 9.935 1.00 64.23 H new ATOM 0 HA ARG A 55 -3.518 7.445 10.441 1.00 20.41 H new ATOM 0 HB2 ARG A 55 -1.983 8.652 11.877 1.00 64.31 H new ATOM 0 HB3 ARG A 55 -1.524 9.726 10.571 1.00 64.31 H new ATOM 0 HG2 ARG A 55 -3.853 10.614 10.502 1.00 20.35 H new ATOM 0 HG3 ARG A 55 -4.284 9.561 11.835 1.00 20.35 H new ATOM 0 HD2 ARG A 55 -2.725 10.679 13.320 1.00 73.33 H new ATOM 0 HD3 ARG A 55 -2.042 11.602 11.996 1.00 73.33 H new ATOM 0 HE ARG A 55 -4.861 12.104 12.108 1.00 54.31 H new ATOM 0 HH11 ARG A 55 -1.992 12.714 14.092 1.00 55.54 H new ATOM 0 HH12 ARG A 55 -2.607 14.260 14.685 1.00 55.54 H new ATOM 0 HH21 ARG A 55 -5.591 14.098 12.821 1.00 45.13 H new ATOM 0 HH22 ARG A 55 -4.633 15.038 13.969 1.00 45.13 H new ATOM 62 N SER A 56 -2.596 9.121 7.780 1.00 13.31 N ATOM 63 CA SER A 56 -3.037 9.733 6.552 1.00 41.42 C ATOM 64 C SER A 56 -3.963 8.781 5.792 1.00 12.12 C ATOM 65 O SER A 56 -5.095 9.141 5.468 1.00 45.12 O ATOM 66 CB SER A 56 -1.830 10.104 5.698 1.00 51.11 C ATOM 67 OG SER A 56 -2.199 10.936 4.603 1.00 3.31 O ATOM 0 H SER A 56 -1.585 8.997 7.838 1.00 13.31 H new ATOM 0 HA SER A 56 -3.594 10.641 6.783 1.00 41.42 H new ATOM 0 HB2 SER A 56 -1.092 10.618 6.314 1.00 51.11 H new ATOM 0 HB3 SER A 56 -1.356 9.197 5.323 1.00 51.11 H new ATOM 0 HG SER A 56 -1.402 11.157 4.077 1.00 3.31 H new ATOM 73 N ALA A 57 -3.497 7.552 5.556 1.00 12.22 N ATOM 74 CA ALA A 57 -4.297 6.546 4.847 1.00 5.00 C ATOM 75 C ALA A 57 -5.597 6.287 5.598 1.00 30.23 C ATOM 76 O ALA A 57 -6.674 6.245 5.014 1.00 70.12 O ATOM 77 CB ALA A 57 -3.506 5.257 4.698 1.00 54.35 C ATOM 0 H ALA A 57 -2.573 7.229 5.844 1.00 12.22 H new ATOM 0 HA ALA A 57 -4.537 6.923 3.853 1.00 5.00 H new ATOM 0 HB1 ALA A 57 -4.110 4.518 4.171 1.00 54.35 H new ATOM 0 HB2 ALA A 57 -2.595 5.452 4.132 1.00 54.35 H new ATOM 0 HB3 ALA A 57 -3.245 4.874 5.685 1.00 54.35 H new ATOM 83 N PHE A 58 -5.471 6.202 6.900 1.00 24.51 N ATOM 84 CA PHE A 58 -6.583 5.980 7.810 1.00 50.32 C ATOM 85 C PHE A 58 -7.609 7.101 7.736 1.00 54.24 C ATOM 86 O PHE A 58 -8.791 6.842 7.667 1.00 45.03 O ATOM 87 CB PHE A 58 -6.047 5.804 9.237 1.00 20.20 C ATOM 88 CG PHE A 58 -7.063 5.898 10.338 1.00 23.02 C ATOM 89 CD1 PHE A 58 -7.787 4.792 10.739 1.00 2.22 C ATOM 90 CD2 PHE A 58 -7.292 7.112 10.972 1.00 32.52 C ATOM 91 CE1 PHE A 58 -8.720 4.894 11.749 1.00 5.11 C ATOM 92 CE2 PHE A 58 -8.216 7.220 11.974 1.00 64.40 C ATOM 93 CZ PHE A 58 -8.933 6.114 12.364 1.00 50.54 C ATOM 0 H PHE A 58 -4.572 6.287 7.374 1.00 24.51 H new ATOM 0 HA PHE A 58 -7.100 5.069 7.510 1.00 50.32 H new ATOM 0 HB2 PHE A 58 -5.558 4.832 9.303 1.00 20.20 H new ATOM 0 HB3 PHE A 58 -5.280 6.559 9.412 1.00 20.20 H new ATOM 0 HD1 PHE A 58 -7.621 3.840 10.257 1.00 2.22 H new ATOM 0 HD2 PHE A 58 -6.732 7.984 10.669 1.00 32.52 H new ATOM 0 HE1 PHE A 58 -9.282 4.025 12.058 1.00 5.11 H new ATOM 0 HE2 PHE A 58 -8.382 8.171 12.458 1.00 64.40 H new ATOM 0 HZ PHE A 58 -9.665 6.198 13.153 1.00 50.54 H new ATOM 103 N ALA A 59 -7.150 8.329 7.714 1.00 52.42 N ATOM 104 CA ALA A 59 -8.034 9.486 7.688 1.00 62.44 C ATOM 105 C ALA A 59 -8.863 9.534 6.411 1.00 60.21 C ATOM 106 O ALA A 59 -9.972 10.087 6.395 1.00 1.41 O ATOM 107 CB ALA A 59 -7.242 10.764 7.853 1.00 33.22 C ATOM 0 H ALA A 59 -6.157 8.562 7.713 1.00 52.42 H new ATOM 0 HA ALA A 59 -8.725 9.389 8.526 1.00 62.44 H new ATOM 0 HB1 ALA A 59 -7.920 11.617 7.831 1.00 33.22 H new ATOM 0 HB2 ALA A 59 -6.714 10.744 8.806 1.00 33.22 H new ATOM 0 HB3 ALA A 59 -6.521 10.852 7.041 1.00 33.22 H new ATOM 113 N ASN A 60 -8.348 8.929 5.358 1.00 23.21 N ATOM 114 CA ASN A 60 -9.047 8.889 4.081 1.00 33.00 C ATOM 115 C ASN A 60 -10.076 7.782 4.049 1.00 74.13 C ATOM 116 O ASN A 60 -10.898 7.716 3.126 1.00 33.34 O ATOM 117 CB ASN A 60 -8.086 8.735 2.895 1.00 3.03 C ATOM 118 CG ASN A 60 -7.295 9.989 2.577 1.00 61.30 C ATOM 119 OD1 ASN A 60 -7.728 10.826 1.790 1.00 54.14 O ATOM 120 ND2 ASN A 60 -6.151 10.137 3.176 1.00 13.12 N ATOM 0 H ASN A 60 -7.444 8.456 5.359 1.00 23.21 H new ATOM 0 HA ASN A 60 -9.554 9.849 3.982 1.00 33.00 H new ATOM 0 HB2 ASN A 60 -7.391 7.923 3.107 1.00 3.03 H new ATOM 0 HB3 ASN A 60 -8.657 8.444 2.013 1.00 3.03 H new ATOM 0 HD21 ASN A 60 -5.585 10.967 2.997 1.00 13.12 H new ATOM 0 HD22 ASN A 60 -5.819 9.423 3.825 1.00 13.12 H new ATOM 127 N LEU A 61 -10.034 6.897 5.031 1.00 73.43 N ATOM 128 CA LEU A 61 -11.001 5.824 5.106 1.00 13.54 C ATOM 129 C LEU A 61 -12.361 6.352 5.564 1.00 12.10 C ATOM 130 O LEU A 61 -12.436 7.378 6.279 1.00 20.23 O ATOM 131 CB LEU A 61 -10.530 4.748 6.064 1.00 64.33 C ATOM 132 CG LEU A 61 -9.138 4.212 5.830 1.00 72.53 C ATOM 133 CD1 LEU A 61 -8.856 3.127 6.808 1.00 34.45 C ATOM 134 CD2 LEU A 61 -8.960 3.716 4.411 1.00 64.35 C ATOM 0 H LEU A 61 -9.343 6.903 5.782 1.00 73.43 H new ATOM 0 HA LEU A 61 -11.103 5.396 4.109 1.00 13.54 H new ATOM 0 HB2 LEU A 61 -10.578 5.146 7.077 1.00 64.33 H new ATOM 0 HB3 LEU A 61 -11.231 3.915 6.015 1.00 64.33 H new ATOM 0 HG LEU A 61 -8.426 5.025 5.975 1.00 72.53 H new ATOM 0 HD11 LEU A 61 -7.851 2.739 6.641 1.00 34.45 H new ATOM 0 HD12 LEU A 61 -8.928 3.523 7.821 1.00 34.45 H new ATOM 0 HD13 LEU A 61 -9.582 2.324 6.680 1.00 34.45 H new ATOM 0 HD21 LEU A 61 -7.946 3.338 4.282 1.00 64.35 H new ATOM 0 HD22 LEU A 61 -9.673 2.916 4.213 1.00 64.35 H new ATOM 0 HD23 LEU A 61 -9.133 4.536 3.714 1.00 64.35 H new ATOM 146 N PRO A 62 -13.453 5.681 5.138 1.00 33.13 N ATOM 147 CA PRO A 62 -14.816 6.051 5.528 1.00 2.42 C ATOM 148 C PRO A 62 -15.031 5.942 7.041 1.00 64.44 C ATOM 149 O PRO A 62 -14.279 5.246 7.735 1.00 12.02 O ATOM 150 CB PRO A 62 -15.709 5.050 4.789 1.00 40.23 C ATOM 151 CG PRO A 62 -14.808 3.973 4.285 1.00 74.33 C ATOM 152 CD PRO A 62 -13.424 4.530 4.226 1.00 62.25 C ATOM 0 HA PRO A 62 -15.036 7.088 5.275 1.00 2.42 H new ATOM 0 HB2 PRO A 62 -16.468 4.641 5.456 1.00 40.23 H new ATOM 0 HB3 PRO A 62 -16.235 5.533 3.966 1.00 40.23 H new ATOM 0 HG2 PRO A 62 -14.843 3.105 4.944 1.00 74.33 H new ATOM 0 HG3 PRO A 62 -15.128 3.637 3.298 1.00 74.33 H new ATOM 0 HD2 PRO A 62 -12.685 3.793 4.540 1.00 62.25 H new ATOM 0 HD3 PRO A 62 -13.161 4.833 3.213 1.00 62.25 H new ATOM 160 N LEU A 63 -16.065 6.606 7.530 1.00 1.23 N ATOM 161 CA LEU A 63 -16.384 6.692 8.962 1.00 33.20 C ATOM 162 C LEU A 63 -16.530 5.321 9.605 1.00 71.51 C ATOM 163 O LEU A 63 -16.000 5.088 10.696 1.00 3.04 O ATOM 164 CB LEU A 63 -17.664 7.487 9.164 1.00 52.42 C ATOM 165 CG LEU A 63 -18.070 7.783 10.610 1.00 62.23 C ATOM 166 CD1 LEU A 63 -17.016 8.631 11.317 1.00 52.42 C ATOM 167 CD2 LEU A 63 -19.421 8.468 10.640 1.00 3.10 C ATOM 0 H LEU A 63 -16.724 7.113 6.939 1.00 1.23 H new ATOM 0 HA LEU A 63 -15.549 7.198 9.447 1.00 33.20 H new ATOM 0 HB2 LEU A 63 -17.561 8.436 8.639 1.00 52.42 H new ATOM 0 HB3 LEU A 63 -18.480 6.945 8.686 1.00 52.42 H new ATOM 0 HG LEU A 63 -18.144 6.837 11.146 1.00 62.23 H new ATOM 0 HD11 LEU A 63 -17.332 8.825 12.342 1.00 52.42 H new ATOM 0 HD12 LEU A 63 -16.066 8.098 11.325 1.00 52.42 H new ATOM 0 HD13 LEU A 63 -16.896 9.577 10.789 1.00 52.42 H new ATOM 0 HD21 LEU A 63 -19.701 8.675 11.673 1.00 3.10 H new ATOM 0 HD22 LEU A 63 -19.367 9.404 10.085 1.00 3.10 H new ATOM 0 HD23 LEU A 63 -20.168 7.819 10.184 1.00 3.10 H new ATOM 179 N TRP A 64 -17.233 4.414 8.934 1.00 25.23 N ATOM 180 CA TRP A 64 -17.423 3.059 9.446 1.00 74.41 C ATOM 181 C TRP A 64 -16.069 2.372 9.634 1.00 32.04 C ATOM 182 O TRP A 64 -15.861 1.636 10.583 1.00 12.44 O ATOM 183 CB TRP A 64 -18.352 2.213 8.523 1.00 63.12 C ATOM 184 CG TRP A 64 -17.775 1.853 7.173 1.00 42.50 C ATOM 185 CD1 TRP A 64 -17.948 2.516 6.001 1.00 33.44 C ATOM 186 CD2 TRP A 64 -16.934 0.725 6.873 1.00 31.25 C ATOM 187 NE1 TRP A 64 -17.248 1.886 4.999 1.00 12.44 N ATOM 188 CE2 TRP A 64 -16.620 0.782 5.511 1.00 2.43 C ATOM 189 CE3 TRP A 64 -16.416 -0.316 7.639 1.00 52.42 C ATOM 190 CZ2 TRP A 64 -15.802 -0.171 4.897 1.00 24.25 C ATOM 191 CZ3 TRP A 64 -15.616 -1.253 7.036 1.00 20.02 C ATOM 192 CH2 TRP A 64 -15.312 -1.175 5.678 1.00 54.24 C ATOM 0 H TRP A 64 -17.681 4.591 8.035 1.00 25.23 H new ATOM 0 HA TRP A 64 -17.918 3.135 10.414 1.00 74.41 H new ATOM 0 HB2 TRP A 64 -18.612 1.292 9.045 1.00 63.12 H new ATOM 0 HB3 TRP A 64 -19.279 2.764 8.367 1.00 63.12 H new ATOM 0 HD1 TRP A 64 -18.547 3.406 5.874 1.00 33.44 H new ATOM 0 HE1 TRP A 64 -17.204 2.193 4.027 1.00 12.44 H new ATOM 0 HE3 TRP A 64 -16.641 -0.385 8.693 1.00 52.42 H new ATOM 0 HZ2 TRP A 64 -15.567 -0.114 3.844 1.00 24.25 H new ATOM 0 HZ3 TRP A 64 -15.215 -2.065 7.624 1.00 20.02 H new ATOM 0 HH2 TRP A 64 -14.675 -1.926 5.235 1.00 54.24 H new ATOM 203 N LYS A 65 -15.132 2.691 8.754 1.00 50.04 N ATOM 204 CA LYS A 65 -13.809 2.099 8.781 1.00 60.30 C ATOM 205 C LYS A 65 -12.992 2.656 9.892 1.00 65.50 C ATOM 206 O LYS A 65 -12.114 1.998 10.409 1.00 0.43 O ATOM 207 CB LYS A 65 -13.116 2.276 7.450 1.00 13.34 C ATOM 208 CG LYS A 65 -13.100 1.022 6.644 1.00 40.41 C ATOM 209 CD LYS A 65 -11.781 0.307 6.762 1.00 54.44 C ATOM 210 CE LYS A 65 -11.827 -1.097 6.207 1.00 63.40 C ATOM 211 NZ LYS A 65 -10.547 -1.808 6.389 1.00 4.22 N1+ ATOM 0 H LYS A 65 -15.270 3.367 8.003 1.00 50.04 H new ATOM 0 HA LYS A 65 -13.922 1.030 8.962 1.00 60.30 H new ATOM 0 HB2 LYS A 65 -13.617 3.061 6.884 1.00 13.34 H new ATOM 0 HB3 LYS A 65 -12.092 2.609 7.619 1.00 13.34 H new ATOM 0 HG2 LYS A 65 -13.903 0.364 6.977 1.00 40.41 H new ATOM 0 HG3 LYS A 65 -13.295 1.258 5.598 1.00 40.41 H new ATOM 0 HD2 LYS A 65 -11.015 0.877 6.235 1.00 54.44 H new ATOM 0 HD3 LYS A 65 -11.485 0.269 7.810 1.00 54.44 H new ATOM 0 HE2 LYS A 65 -12.624 -1.655 6.699 1.00 63.40 H new ATOM 0 HE3 LYS A 65 -12.072 -1.059 5.146 1.00 63.40 H new ATOM 0 HZ1 LYS A 65 -10.623 -2.767 5.994 1.00 4.22 H new ATOM 0 HZ2 LYS A 65 -9.790 -1.291 5.898 1.00 4.22 H new ATOM 0 HZ3 LYS A 65 -10.324 -1.868 7.403 1.00 4.22 H new ATOM 225 N GLN A 66 -13.297 3.861 10.268 1.00 13.03 N ATOM 226 CA GLN A 66 -12.632 4.498 11.377 1.00 12.10 C ATOM 227 C GLN A 66 -13.046 3.786 12.636 1.00 31.14 C ATOM 228 O GLN A 66 -12.231 3.443 13.457 1.00 32.14 O ATOM 229 CB GLN A 66 -13.011 5.974 11.438 1.00 14.14 C ATOM 230 CG GLN A 66 -12.787 6.672 10.123 1.00 74.13 C ATOM 231 CD GLN A 66 -11.330 6.815 9.761 1.00 52.53 C ATOM 232 OE1 GLN A 66 -10.723 5.760 9.296 1.00 61.45 O flip ATOM 233 NE2 GLN A 66 -10.724 7.845 10.019 1.00 24.41 N flip ATOM 0 H GLN A 66 -14.012 4.434 9.819 1.00 13.03 H new ATOM 0 HA GLN A 66 -11.550 4.440 11.259 1.00 12.10 H new ATOM 0 HB2 GLN A 66 -14.059 6.067 11.723 1.00 14.14 H new ATOM 0 HB3 GLN A 66 -12.425 6.466 12.214 1.00 14.14 H new ATOM 0 HG2 GLN A 66 -13.297 6.118 9.335 1.00 74.13 H new ATOM 0 HG3 GLN A 66 -13.243 7.661 10.163 1.00 74.13 H new ATOM 0 HE21 GLN A 66 -11.226 8.655 10.382 1.00 24.41 H new ATOM 0 HE22 GLN A 66 -9.716 7.894 9.871 1.00 24.41 H new ATOM 242 N GLN A 67 -14.318 3.475 12.713 1.00 13.33 N ATOM 243 CA GLN A 67 -14.883 2.784 13.855 1.00 41.43 C ATOM 244 C GLN A 67 -14.355 1.361 13.897 1.00 24.13 C ATOM 245 O GLN A 67 -13.933 0.871 14.942 1.00 30.53 O ATOM 246 CB GLN A 67 -16.392 2.743 13.734 1.00 52.53 C ATOM 247 CG GLN A 67 -17.022 4.106 13.531 1.00 54.43 C ATOM 248 CD GLN A 67 -18.511 4.048 13.283 1.00 55.33 C ATOM 249 OE1 GLN A 67 -19.008 4.995 12.534 1.00 0.32 O flip ATOM 250 NE2 GLN A 67 -19.204 3.156 13.758 1.00 70.21 N flip ATOM 0 H GLN A 67 -14.996 3.694 11.983 1.00 13.33 H new ATOM 0 HA GLN A 67 -14.602 3.313 14.766 1.00 41.43 H new ATOM 0 HB2 GLN A 67 -16.664 2.098 12.898 1.00 52.53 H new ATOM 0 HB3 GLN A 67 -16.808 2.290 14.634 1.00 52.53 H new ATOM 0 HG2 GLN A 67 -16.831 4.721 14.411 1.00 54.43 H new ATOM 0 HG3 GLN A 67 -16.540 4.599 12.687 1.00 54.43 H new ATOM 0 HE21 GLN A 67 -18.778 2.434 14.339 1.00 70.21 H new ATOM 0 HE22 GLN A 67 -20.207 3.136 13.573 1.00 70.21 H new ATOM 259 N ALA A 68 -14.342 0.733 12.733 1.00 74.32 N ATOM 260 CA ALA A 68 -13.922 -0.639 12.575 1.00 31.02 C ATOM 261 C ALA A 68 -12.456 -0.826 12.922 1.00 70.10 C ATOM 262 O ALA A 68 -12.069 -1.875 13.444 1.00 61.23 O ATOM 263 CB ALA A 68 -14.197 -1.108 11.160 1.00 5.22 C ATOM 0 H ALA A 68 -14.629 1.175 11.860 1.00 74.32 H new ATOM 0 HA ALA A 68 -14.500 -1.246 13.272 1.00 31.02 H new ATOM 0 HB1 ALA A 68 -13.877 -2.144 11.051 1.00 5.22 H new ATOM 0 HB2 ALA A 68 -15.265 -1.035 10.954 1.00 5.22 H new ATOM 0 HB3 ALA A 68 -13.648 -0.483 10.456 1.00 5.22 H new ATOM 269 N LEU A 69 -11.655 0.176 12.641 1.00 12.41 N ATOM 270 CA LEU A 69 -10.237 0.111 12.925 1.00 25.44 C ATOM 271 C LEU A 69 -9.930 0.564 14.330 1.00 45.21 C ATOM 272 O LEU A 69 -9.246 -0.125 15.075 1.00 45.31 O ATOM 273 CB LEU A 69 -9.450 0.927 11.914 1.00 54.22 C ATOM 274 CG LEU A 69 -9.408 0.357 10.500 1.00 44.53 C ATOM 275 CD1 LEU A 69 -8.654 1.282 9.597 1.00 14.25 C ATOM 276 CD2 LEU A 69 -8.753 -1.003 10.510 1.00 53.22 C ATOM 0 H LEU A 69 -11.962 1.050 12.214 1.00 12.41 H new ATOM 0 HA LEU A 69 -9.932 -0.932 12.842 1.00 25.44 H new ATOM 0 HB2 LEU A 69 -9.877 1.929 11.871 1.00 54.22 H new ATOM 0 HB3 LEU A 69 -8.427 1.032 12.275 1.00 54.22 H new ATOM 0 HG LEU A 69 -10.428 0.255 10.130 1.00 44.53 H new ATOM 0 HD11 LEU A 69 -8.629 0.867 8.589 1.00 14.25 H new ATOM 0 HD12 LEU A 69 -9.148 2.254 9.577 1.00 14.25 H new ATOM 0 HD13 LEU A 69 -7.635 1.400 9.966 1.00 14.25 H new ATOM 0 HD21 LEU A 69 -8.728 -1.402 9.496 1.00 53.22 H new ATOM 0 HD22 LEU A 69 -7.735 -0.914 10.891 1.00 53.22 H new ATOM 0 HD23 LEU A 69 -9.322 -1.676 11.151 1.00 53.22 H new ATOM 288 N MET A 70 -10.456 1.707 14.712 1.00 32.52 N ATOM 289 CA MET A 70 -10.199 2.254 16.038 1.00 65.15 C ATOM 290 C MET A 70 -10.780 1.405 17.147 1.00 54.44 C ATOM 291 O MET A 70 -10.328 1.490 18.292 1.00 60.31 O ATOM 292 CB MET A 70 -10.697 3.661 16.147 1.00 15.12 C ATOM 293 CG MET A 70 -10.052 4.631 15.187 1.00 35.30 C ATOM 294 SD MET A 70 -8.346 5.123 15.593 1.00 55.41 S ATOM 295 CE MET A 70 -7.393 3.671 15.135 1.00 32.42 C ATOM 0 H MET A 70 -11.065 2.280 14.128 1.00 32.52 H new ATOM 0 HA MET A 70 -9.116 2.250 16.164 1.00 65.15 H new ATOM 0 HB2 MET A 70 -11.774 3.666 15.979 1.00 15.12 H new ATOM 0 HB3 MET A 70 -10.532 4.013 17.165 1.00 15.12 H new ATOM 0 HG2 MET A 70 -10.056 4.186 14.192 1.00 35.30 H new ATOM 0 HG3 MET A 70 -10.668 5.529 15.137 1.00 35.30 H new ATOM 0 HE1 MET A 70 -6.394 3.975 14.823 1.00 32.42 H new ATOM 0 HE2 MET A 70 -7.317 3.001 15.991 1.00 32.42 H new ATOM 0 HE3 MET A 70 -7.889 3.155 14.313 1.00 32.42 H new ATOM 305 N LYS A 71 -11.789 0.589 16.842 1.00 3.24 N ATOM 306 CA LYS A 71 -12.296 -0.337 17.857 1.00 71.14 C ATOM 307 C LYS A 71 -11.209 -1.350 18.237 1.00 75.33 C ATOM 308 O LYS A 71 -11.140 -1.790 19.376 1.00 63.13 O ATOM 309 CB LYS A 71 -13.593 -1.072 17.450 1.00 51.53 C ATOM 310 CG LYS A 71 -13.443 -2.168 16.410 1.00 11.42 C ATOM 311 CD LYS A 71 -14.750 -2.929 16.243 1.00 41.54 C ATOM 312 CE LYS A 71 -14.587 -4.157 15.359 1.00 23.21 C ATOM 313 NZ LYS A 71 -14.218 -3.804 13.975 1.00 15.14 N1+ ATOM 0 H LYS A 71 -12.257 0.548 15.937 1.00 3.24 H new ATOM 0 HA LYS A 71 -12.558 0.276 18.719 1.00 71.14 H new ATOM 0 HB2 LYS A 71 -14.036 -1.508 18.346 1.00 51.53 H new ATOM 0 HB3 LYS A 71 -14.301 -0.334 17.071 1.00 51.53 H new ATOM 0 HG2 LYS A 71 -13.144 -1.733 15.456 1.00 11.42 H new ATOM 0 HG3 LYS A 71 -12.651 -2.855 16.709 1.00 11.42 H new ATOM 0 HD2 LYS A 71 -15.119 -3.234 17.222 1.00 41.54 H new ATOM 0 HD3 LYS A 71 -15.501 -2.268 15.810 1.00 41.54 H new ATOM 0 HE2 LYS A 71 -13.822 -4.808 15.782 1.00 23.21 H new ATOM 0 HE3 LYS A 71 -15.518 -4.723 15.351 1.00 23.21 H new ATOM 0 HZ1 LYS A 71 -14.019 -4.671 13.437 1.00 15.14 H new ATOM 0 HZ2 LYS A 71 -15.004 -3.291 13.526 1.00 15.14 H new ATOM 0 HZ3 LYS A 71 -13.371 -3.201 13.985 1.00 15.14 H new ATOM 327 N GLU A 72 -10.309 -1.636 17.290 1.00 1.31 N ATOM 328 CA GLU A 72 -9.220 -2.585 17.508 1.00 45.54 C ATOM 329 C GLU A 72 -8.127 -1.940 18.348 1.00 3.35 C ATOM 330 O GLU A 72 -7.264 -2.614 18.907 1.00 52.33 O ATOM 331 CB GLU A 72 -8.624 -3.036 16.172 1.00 14.12 C ATOM 332 CG GLU A 72 -9.611 -3.695 15.226 1.00 71.31 C ATOM 333 CD GLU A 72 -10.258 -4.912 15.824 1.00 74.11 C ATOM 334 OE1 GLU A 72 -9.532 -5.846 16.237 1.00 71.22 O ATOM 335 OE2 GLU A 72 -11.495 -4.976 15.873 1.00 15.41 O1- ATOM 0 H GLU A 72 -10.317 -1.218 16.359 1.00 1.31 H new ATOM 0 HA GLU A 72 -9.623 -3.452 18.031 1.00 45.54 H new ATOM 0 HB2 GLU A 72 -8.187 -2.170 15.674 1.00 14.12 H new ATOM 0 HB3 GLU A 72 -7.810 -3.734 16.370 1.00 14.12 H new ATOM 0 HG2 GLU A 72 -10.382 -2.975 14.952 1.00 71.31 H new ATOM 0 HG3 GLU A 72 -9.096 -3.976 14.307 1.00 71.31 H new ATOM 342 N LYS A 73 -8.163 -0.630 18.425 1.00 64.30 N ATOM 343 CA LYS A 73 -7.193 0.122 19.192 1.00 33.25 C ATOM 344 C LYS A 73 -7.749 0.524 20.547 1.00 64.50 C ATOM 345 O LYS A 73 -7.035 1.077 21.382 1.00 41.42 O ATOM 346 CB LYS A 73 -6.703 1.338 18.401 1.00 23.53 C ATOM 347 CG LYS A 73 -5.875 0.969 17.186 1.00 24.31 C ATOM 348 CD LYS A 73 -4.592 0.279 17.611 1.00 53.54 C ATOM 349 CE LYS A 73 -3.798 -0.238 16.430 1.00 33.11 C ATOM 350 NZ LYS A 73 -3.420 0.826 15.474 1.00 43.41 N1+ ATOM 0 H LYS A 73 -8.864 -0.054 17.959 1.00 64.30 H new ATOM 0 HA LYS A 73 -6.335 -0.524 19.377 1.00 33.25 H new ATOM 0 HB2 LYS A 73 -7.564 1.925 18.081 1.00 23.53 H new ATOM 0 HB3 LYS A 73 -6.109 1.974 19.057 1.00 23.53 H new ATOM 0 HG2 LYS A 73 -6.449 0.313 16.532 1.00 24.31 H new ATOM 0 HG3 LYS A 73 -5.641 1.865 16.612 1.00 24.31 H new ATOM 0 HD2 LYS A 73 -3.978 0.977 18.181 1.00 53.54 H new ATOM 0 HD3 LYS A 73 -4.832 -0.551 18.276 1.00 53.54 H new ATOM 0 HE2 LYS A 73 -2.895 -0.729 16.794 1.00 33.11 H new ATOM 0 HE3 LYS A 73 -4.384 -0.995 15.909 1.00 33.11 H new ATOM 0 HZ1 LYS A 73 -2.808 0.426 14.734 1.00 43.41 H new ATOM 0 HZ2 LYS A 73 -4.277 1.222 15.038 1.00 43.41 H new ATOM 0 HZ3 LYS A 73 -2.908 1.579 15.977 1.00 43.41 H new ATOM 364 N GLY A 74 -9.021 0.242 20.759 1.00 42.30 N ATOM 365 CA GLY A 74 -9.627 0.513 22.041 1.00 53.45 C ATOM 366 C GLY A 74 -10.473 1.772 22.073 1.00 73.24 C ATOM 367 O GLY A 74 -11.156 2.024 23.068 1.00 74.13 O ATOM 0 H GLY A 74 -9.646 -0.170 20.066 1.00 42.30 H new ATOM 0 HA2 GLY A 74 -10.248 -0.337 22.324 1.00 53.45 H new ATOM 0 HA3 GLY A 74 -8.841 0.597 22.792 1.00 53.45 H new ATOM 371 N LEU A 75 -10.453 2.554 20.996 1.00 42.15 N ATOM 372 CA LEU A 75 -11.223 3.807 20.950 1.00 41.11 C ATOM 373 C LEU A 75 -12.709 3.537 20.989 1.00 3.52 C ATOM 374 O LEU A 75 -13.469 4.263 21.628 1.00 33.51 O ATOM 375 CB LEU A 75 -10.898 4.674 19.726 1.00 13.21 C ATOM 376 CG LEU A 75 -9.508 5.311 19.663 1.00 61.41 C ATOM 377 CD1 LEU A 75 -8.427 4.302 19.325 1.00 61.41 C ATOM 378 CD2 LEU A 75 -9.510 6.455 18.685 1.00 43.00 C ATOM 0 H LEU A 75 -9.921 2.351 20.150 1.00 42.15 H new ATOM 0 HA LEU A 75 -10.925 4.365 21.838 1.00 41.11 H new ATOM 0 HB2 LEU A 75 -11.028 4.060 18.835 1.00 13.21 H new ATOM 0 HB3 LEU A 75 -11.637 5.473 19.673 1.00 13.21 H new ATOM 0 HG LEU A 75 -9.273 5.695 20.656 1.00 61.41 H new ATOM 0 HD11 LEU A 75 -7.459 4.803 19.292 1.00 61.41 H new ATOM 0 HD12 LEU A 75 -8.406 3.522 20.086 1.00 61.41 H new ATOM 0 HD13 LEU A 75 -8.637 3.855 18.353 1.00 61.41 H new ATOM 0 HD21 LEU A 75 -8.517 6.903 18.647 1.00 43.00 H new ATOM 0 HD22 LEU A 75 -9.781 6.087 17.695 1.00 43.00 H new ATOM 0 HD23 LEU A 75 -10.234 7.205 19.004 1.00 43.00 H new ATOM 390 N PHE A 76 -13.116 2.507 20.298 1.00 60.43 N ATOM 391 CA PHE A 76 -14.501 2.088 20.286 1.00 1.03 C ATOM 392 C PHE A 76 -14.649 0.800 21.081 1.00 40.14 C ATOM 393 O PHE A 76 -14.361 -0.299 20.576 1.00 20.01 O ATOM 394 CB PHE A 76 -15.023 1.903 18.851 1.00 60.32 C ATOM 395 CG PHE A 76 -15.108 3.169 18.038 1.00 40.14 C ATOM 396 CD1 PHE A 76 -14.011 3.643 17.343 1.00 44.24 C ATOM 397 CD2 PHE A 76 -16.297 3.877 17.963 1.00 73.30 C ATOM 398 CE1 PHE A 76 -14.093 4.799 16.591 1.00 33.12 C ATOM 399 CE2 PHE A 76 -16.386 5.031 17.213 1.00 53.53 C ATOM 400 CZ PHE A 76 -15.282 5.493 16.526 1.00 30.12 C ATOM 0 H PHE A 76 -12.500 1.930 19.725 1.00 60.43 H new ATOM 0 HA PHE A 76 -15.102 2.870 20.750 1.00 1.03 H new ATOM 0 HB2 PHE A 76 -14.374 1.198 18.332 1.00 60.32 H new ATOM 0 HB3 PHE A 76 -16.013 1.450 18.896 1.00 60.32 H new ATOM 0 HD1 PHE A 76 -13.077 3.102 17.389 1.00 44.24 H new ATOM 0 HD2 PHE A 76 -17.165 3.521 18.498 1.00 73.30 H new ATOM 0 HE1 PHE A 76 -13.227 5.158 16.055 1.00 33.12 H new ATOM 0 HE2 PHE A 76 -17.319 5.573 17.163 1.00 53.53 H new ATOM 0 HZ PHE A 76 -15.350 6.397 15.938 1.00 30.12 H new HETATM 410 N NH2 A 77 -15.037 0.916 22.314 1.00 44.34 N TER 413 NH2 A 77