USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 309 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 15 TYR OH : rot 165:sc= 0.207 USER MOD Set 1.2: A 19 LYS NZ :NH3+ 178:sc= 1.68 (180deg=0.811) USER MOD Single : A 1 GLY N :NH3+ 145:sc= 0.00659 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.252 USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 23 ASN : amide:sc= -0.0224 X(o=-0.022,f=0.0069) USER MOD Single : A 25 SER OG : rot 180:sc= 0.0327 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.0026) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot -93:sc= 0.144 USER MOD Single : A 34 ASN : amide:sc= -0.593 X(o=-0.59,f=-0.16) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -156:sc= -0.0786 (180deg=-0.454) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -26.177 -0.139 9.678 1.00 70.21 N ATOM 2 CA GLY A 1 -25.262 -0.625 8.662 1.00 21.01 C ATOM 3 C GLY A 1 -24.795 0.474 7.728 1.00 61.23 C ATOM 4 O GLY A 1 -25.576 1.347 7.347 1.00 44.31 O ATOM 0 H1 GLY A 1 -26.888 -0.870 9.883 1.00 70.21 H new ATOM 0 H2 GLY A 1 -25.647 0.081 10.546 1.00 70.21 H new ATOM 0 H3 GLY A 1 -26.652 0.720 9.335 1.00 70.21 H new ATOM 0 HA2 GLY A 1 -24.397 -1.080 9.144 1.00 21.01 H new ATOM 0 HA3 GLY A 1 -25.751 -1.407 8.082 1.00 21.01 H new ATOM 8 N THR A 2 -23.521 0.433 7.359 1.00 25.20 N ATOM 9 CA THR A 2 -22.948 1.434 6.467 1.00 33.32 C ATOM 10 C THR A 2 -21.497 1.110 6.133 1.00 13.34 C ATOM 11 O THR A 2 -20.691 2.009 5.889 1.00 53.14 O ATOM 12 CB THR A 2 -23.019 2.842 7.084 1.00 74.44 C ATOM 13 OG1 THR A 2 -23.212 2.749 8.500 1.00 54.12 O ATOM 14 CG2 THR A 2 -24.153 3.648 6.466 1.00 63.33 C ATOM 0 H THR A 2 -22.863 -0.284 7.664 1.00 25.20 H new ATOM 0 HA THR A 2 -23.540 1.416 5.552 1.00 33.32 H new ATOM 0 HB THR A 2 -22.077 3.351 6.879 1.00 74.44 H new ATOM 0 HG1 THR A 2 -23.254 3.650 8.884 1.00 54.12 H new ATOM 0 HG21 THR A 2 -24.183 4.639 6.918 1.00 63.33 H new ATOM 0 HG22 THR A 2 -23.989 3.743 5.393 1.00 63.33 H new ATOM 0 HG23 THR A 2 -25.100 3.139 6.644 1.00 63.33 H new ATOM 22 N TRP A 3 -21.170 -0.178 6.123 1.00 61.35 N ATOM 23 CA TRP A 3 -19.813 -0.619 5.819 1.00 30.44 C ATOM 24 C TRP A 3 -19.497 -0.421 4.340 1.00 70.14 C ATOM 25 O TRP A 3 -18.334 -0.264 3.961 1.00 52.11 O ATOM 26 CB TRP A 3 -19.639 -2.090 6.197 1.00 44.03 C ATOM 27 CG TRP A 3 -19.719 -2.336 7.673 1.00 74.24 C ATOM 28 CD1 TRP A 3 -20.760 -2.897 8.356 1.00 40.41 C ATOM 29 CD2 TRP A 3 -18.717 -2.029 8.650 1.00 23.41 C ATOM 30 NE1 TRP A 3 -20.467 -2.956 9.697 1.00 63.34 N ATOM 31 CE2 TRP A 3 -19.219 -2.431 9.903 1.00 73.32 C ATOM 32 CE3 TRP A 3 -17.444 -1.455 8.587 1.00 12.12 C ATOM 33 CZ2 TRP A 3 -18.493 -2.275 11.081 1.00 50.03 C ATOM 34 CZ3 TRP A 3 -16.726 -1.301 9.757 1.00 63.44 C ATOM 35 CH2 TRP A 3 -17.250 -1.709 10.990 1.00 54.13 C ATOM 0 H TRP A 3 -21.825 -0.934 6.322 1.00 61.35 H new ATOM 0 HA TRP A 3 -19.119 -0.015 6.404 1.00 30.44 H new ATOM 0 HB2 TRP A 3 -20.406 -2.680 5.695 1.00 44.03 H new ATOM 0 HB3 TRP A 3 -18.675 -2.441 5.829 1.00 44.03 H new ATOM 0 HD1 TRP A 3 -21.679 -3.244 7.908 1.00 40.41 H new ATOM 0 HE1 TRP A 3 -21.080 -3.330 10.422 1.00 63.34 H new ATOM 0 HE3 TRP A 3 -17.030 -1.138 7.641 1.00 12.12 H new ATOM 0 HZ2 TRP A 3 -18.896 -2.589 12.032 1.00 50.03 H new ATOM 0 HZ3 TRP A 3 -15.742 -0.858 9.720 1.00 63.44 H new ATOM 0 HH2 TRP A 3 -16.662 -1.575 11.886 1.00 54.13 H new ATOM 46 N ASP A 4 -20.533 -0.428 3.511 1.00 30.42 N ATOM 47 CA ASP A 4 -20.363 -0.247 2.074 1.00 33.03 C ATOM 48 C ASP A 4 -20.056 1.209 1.741 1.00 62.23 C ATOM 49 O ASP A 4 -19.181 1.500 0.925 1.00 50.02 O ATOM 50 CB ASP A 4 -21.622 -0.698 1.329 1.00 41.01 C ATOM 51 CG ASP A 4 -21.622 -2.186 1.041 1.00 63.43 C ATOM 52 OD1 ASP A 4 -21.153 -2.959 1.904 1.00 23.35 O ATOM 53 OD2 ASP A 4 -22.090 -2.578 -0.048 1.00 45.44 O ATOM 0 H ASP A 4 -21.500 -0.557 3.808 1.00 30.42 H new ATOM 0 HA ASP A 4 -19.520 -0.860 1.754 1.00 33.03 H new ATOM 0 HB2 ASP A 4 -22.501 -0.446 1.922 1.00 41.01 H new ATOM 0 HB3 ASP A 4 -21.702 -0.149 0.391 1.00 41.01 H new ATOM 59 N ASP A 5 -20.782 2.122 2.378 1.00 60.04 N ATOM 60 CA ASP A 5 -20.587 3.549 2.150 1.00 61.15 C ATOM 61 C ASP A 5 -19.375 4.061 2.921 1.00 65.45 C ATOM 62 O ASP A 5 -18.563 4.820 2.388 1.00 13.03 O ATOM 63 CB ASP A 5 -21.837 4.330 2.565 1.00 42.52 C ATOM 64 CG ASP A 5 -23.024 4.038 1.668 1.00 44.01 C ATOM 65 OD1 ASP A 5 -24.154 3.952 2.189 1.00 75.51 O ATOM 66 OD2 ASP A 5 -22.821 3.899 0.444 1.00 33.21 O ATOM 0 H ASP A 5 -21.511 1.899 3.056 1.00 60.04 H new ATOM 0 HA ASP A 5 -20.410 3.701 1.085 1.00 61.15 H new ATOM 0 HB2 ASP A 5 -22.093 4.081 3.595 1.00 42.52 H new ATOM 0 HB3 ASP A 5 -21.620 5.398 2.540 1.00 42.52 H new ATOM 72 N ILE A 6 -19.257 3.642 4.176 1.00 63.25 N ATOM 73 CA ILE A 6 -18.142 4.059 5.019 1.00 60.33 C ATOM 74 C ILE A 6 -16.859 3.331 4.634 1.00 13.41 C ATOM 75 O ILE A 6 -15.834 3.956 4.371 1.00 53.24 O ATOM 76 CB ILE A 6 -18.438 3.804 6.508 1.00 72.24 C ATOM 77 CG1 ILE A 6 -19.677 4.584 6.947 1.00 22.25 C ATOM 78 CG2 ILE A 6 -17.236 4.188 7.360 1.00 1.52 C ATOM 79 CD1 ILE A 6 -20.137 4.253 8.350 1.00 42.22 C ATOM 0 H ILE A 6 -19.919 3.014 4.632 1.00 63.25 H new ATOM 0 HA ILE A 6 -18.009 5.129 4.861 1.00 60.33 H new ATOM 0 HB ILE A 6 -18.634 2.741 6.646 1.00 72.24 H new ATOM 0 HG12 ILE A 6 -19.464 5.651 6.886 1.00 22.25 H new ATOM 0 HG13 ILE A 6 -20.490 4.380 6.250 1.00 22.25 H new ATOM 0 HG21 ILE A 6 -17.460 4.002 8.410 1.00 1.52 H new ATOM 0 HG22 ILE A 6 -16.374 3.592 7.062 1.00 1.52 H new ATOM 0 HG23 ILE A 6 -17.012 5.245 7.218 1.00 1.52 H new ATOM 0 HD11 ILE A 6 -21.020 4.844 8.592 1.00 42.22 H new ATOM 0 HD12 ILE A 6 -20.382 3.193 8.412 1.00 42.22 H new ATOM 0 HD13 ILE A 6 -19.341 4.483 9.058 1.00 42.22 H new ATOM 91 N GLY A 7 -16.927 2.003 4.601 1.00 44.42 N ATOM 92 CA GLY A 7 -15.765 1.209 4.246 1.00 3.14 C ATOM 93 C GLY A 7 -15.165 1.623 2.916 1.00 62.21 C ATOM 94 O GLY A 7 -13.973 1.431 2.680 1.00 21.55 O ATOM 0 H GLY A 7 -17.766 1.463 4.814 1.00 44.42 H new ATOM 0 HA2 GLY A 7 -15.011 1.305 5.027 1.00 3.14 H new ATOM 0 HA3 GLY A 7 -16.047 0.157 4.202 1.00 3.14 H new ATOM 98 N GLN A 8 -15.995 2.190 2.045 1.00 74.13 N ATOM 99 CA GLN A 8 -15.540 2.628 0.732 1.00 25.55 C ATOM 100 C GLN A 8 -14.597 3.819 0.852 1.00 74.45 C ATOM 101 O GLN A 8 -13.734 4.031 0.002 1.00 12.24 O ATOM 102 CB GLN A 8 -16.734 2.996 -0.150 1.00 74.44 C ATOM 103 CG GLN A 8 -17.095 1.921 -1.163 1.00 22.12 C ATOM 104 CD GLN A 8 -18.198 2.359 -2.108 1.00 30.53 C ATOM 105 OE1 GLN A 8 -18.908 3.331 -1.845 1.00 12.40 O ATOM 106 NE2 GLN A 8 -18.345 1.643 -3.216 1.00 22.33 N ATOM 0 H GLN A 8 -16.985 2.356 2.226 1.00 74.13 H new ATOM 0 HA GLN A 8 -14.998 1.803 0.271 1.00 25.55 H new ATOM 0 HB2 GLN A 8 -17.598 3.190 0.485 1.00 74.44 H new ATOM 0 HB3 GLN A 8 -16.513 3.923 -0.679 1.00 74.44 H new ATOM 0 HG2 GLN A 8 -16.209 1.659 -1.741 1.00 22.12 H new ATOM 0 HG3 GLN A 8 -17.409 1.020 -0.636 1.00 22.12 H new ATOM 0 HE21 GLN A 8 -17.734 0.846 -3.393 1.00 22.33 H new ATOM 0 HE22 GLN A 8 -19.069 1.890 -3.891 1.00 22.33 H new ATOM 115 N GLY A 9 -14.768 4.599 1.916 1.00 42.52 N ATOM 116 CA GLY A 9 -13.925 5.762 2.129 1.00 13.11 C ATOM 117 C GLY A 9 -12.669 5.431 2.911 1.00 45.01 C ATOM 118 O GLY A 9 -11.555 5.687 2.448 1.00 34.25 O ATOM 0 H GLY A 9 -15.476 4.446 2.634 1.00 42.52 H new ATOM 0 HA2 GLY A 9 -13.648 6.188 1.165 1.00 13.11 H new ATOM 0 HA3 GLY A 9 -14.492 6.525 2.663 1.00 13.11 H new ATOM 122 N ILE A 10 -12.845 4.864 4.099 1.00 3.40 N ATOM 123 CA ILE A 10 -11.716 4.498 4.946 1.00 50.21 C ATOM 124 C ILE A 10 -10.768 3.549 4.221 1.00 20.03 C ATOM 125 O ILE A 10 -9.580 3.487 4.532 1.00 4.33 O ATOM 126 CB ILE A 10 -12.185 3.836 6.254 1.00 24.44 C ATOM 127 CG1 ILE A 10 -10.998 3.615 7.194 1.00 72.40 C ATOM 128 CG2 ILE A 10 -12.886 2.519 5.959 1.00 13.04 C ATOM 129 CD1 ILE A 10 -11.277 4.018 8.625 1.00 4.04 C ATOM 0 H ILE A 10 -13.759 4.648 4.497 1.00 3.40 H new ATOM 0 HA ILE A 10 -11.189 5.422 5.184 1.00 50.21 H new ATOM 0 HB ILE A 10 -12.895 4.501 6.746 1.00 24.44 H new ATOM 0 HG12 ILE A 10 -10.717 2.562 7.170 1.00 72.40 H new ATOM 0 HG13 ILE A 10 -10.143 4.182 6.826 1.00 72.40 H new ATOM 0 HG21 ILE A 10 -13.212 2.063 6.894 1.00 13.04 H new ATOM 0 HG22 ILE A 10 -13.752 2.702 5.323 1.00 13.04 H new ATOM 0 HG23 ILE A 10 -12.197 1.847 5.448 1.00 13.04 H new ATOM 0 HD11 ILE A 10 -10.392 3.834 9.234 1.00 4.04 H new ATOM 0 HD12 ILE A 10 -11.529 5.078 8.662 1.00 4.04 H new ATOM 0 HD13 ILE A 10 -12.112 3.433 9.012 1.00 4.04 H new ATOM 141 N GLY A 11 -11.302 2.816 3.249 1.00 22.01 N ATOM 142 CA GLY A 11 -10.490 1.882 2.492 1.00 45.43 C ATOM 143 C GLY A 11 -9.952 2.487 1.210 1.00 3.10 C ATOM 144 O GLY A 11 -9.714 1.778 0.233 1.00 50.43 O ATOM 0 H GLY A 11 -12.283 2.853 2.972 1.00 22.01 H new ATOM 0 HA2 GLY A 11 -9.657 1.547 3.109 1.00 45.43 H new ATOM 0 HA3 GLY A 11 -11.084 1.000 2.252 1.00 45.43 H new ATOM 148 N ARG A 12 -9.761 3.803 1.214 1.00 30.55 N ATOM 149 CA ARG A 12 -9.252 4.504 0.040 1.00 14.24 C ATOM 150 C ARG A 12 -8.532 5.787 0.445 1.00 13.25 C ATOM 151 O ARG A 12 -7.475 6.115 -0.095 1.00 32.13 O ATOM 152 CB ARG A 12 -10.396 4.828 -0.922 1.00 30.03 C ATOM 153 CG ARG A 12 -10.845 3.641 -1.759 1.00 1.40 C ATOM 154 CD ARG A 12 -9.726 3.141 -2.660 1.00 72.53 C ATOM 155 NE ARG A 12 -9.492 1.709 -2.497 1.00 33.05 N ATOM 156 CZ ARG A 12 -8.836 0.965 -3.382 1.00 62.11 C ATOM 157 NH1 ARG A 12 -8.350 1.518 -4.486 1.00 52.25 N ATOM 158 NH2 ARG A 12 -8.664 -0.332 -3.164 1.00 61.05 N ATOM 0 H ARG A 12 -9.951 4.404 2.016 1.00 30.55 H new ATOM 0 HA ARG A 12 -8.539 3.851 -0.463 1.00 14.24 H new ATOM 0 HB2 ARG A 12 -11.246 5.200 -0.350 1.00 30.03 H new ATOM 0 HB3 ARG A 12 -10.083 5.633 -1.587 1.00 30.03 H new ATOM 0 HG2 ARG A 12 -11.173 2.835 -1.103 1.00 1.40 H new ATOM 0 HG3 ARG A 12 -11.703 3.927 -2.367 1.00 1.40 H new ATOM 0 HD2 ARG A 12 -9.976 3.352 -3.700 1.00 72.53 H new ATOM 0 HD3 ARG A 12 -8.809 3.686 -2.436 1.00 72.53 H new ATOM 0 HE ARG A 12 -9.852 1.254 -1.658 1.00 33.05 H new ATOM 0 HH11 ARG A 12 -8.480 2.515 -4.656 1.00 52.25 H new ATOM 0 HH12 ARG A 12 -7.847 0.946 -5.164 1.00 52.25 H new ATOM 0 HH21 ARG A 12 -9.035 -0.760 -2.316 1.00 61.05 H new ATOM 0 HH22 ARG A 12 -8.160 -0.901 -3.844 1.00 61.05 H new ATOM 172 N VAL A 13 -9.112 6.510 1.397 1.00 62.53 N ATOM 173 CA VAL A 13 -8.527 7.758 1.874 1.00 15.21 C ATOM 174 C VAL A 13 -7.369 7.490 2.830 1.00 30.31 C ATOM 175 O VAL A 13 -6.390 8.236 2.860 1.00 13.53 O ATOM 176 CB VAL A 13 -9.575 8.634 2.587 1.00 21.23 C ATOM 177 CG1 VAL A 13 -8.937 9.916 3.103 1.00 55.00 C ATOM 178 CG2 VAL A 13 -10.733 8.944 1.650 1.00 44.04 C ATOM 0 H VAL A 13 -9.987 6.253 1.854 1.00 62.53 H new ATOM 0 HA VAL A 13 -8.157 8.290 0.998 1.00 15.21 H new ATOM 0 HB VAL A 13 -9.966 8.082 3.442 1.00 21.23 H new ATOM 0 HG11 VAL A 13 -9.692 10.522 3.604 1.00 55.00 H new ATOM 0 HG12 VAL A 13 -8.144 9.669 3.808 1.00 55.00 H new ATOM 0 HG13 VAL A 13 -8.518 10.476 2.267 1.00 55.00 H new ATOM 0 HG21 VAL A 13 -11.465 9.564 2.168 1.00 44.04 H new ATOM 0 HG22 VAL A 13 -10.361 9.477 0.775 1.00 44.04 H new ATOM 0 HG23 VAL A 13 -11.204 8.013 1.334 1.00 44.04 H new ATOM 188 N ALA A 14 -7.489 6.422 3.612 1.00 22.11 N ATOM 189 CA ALA A 14 -6.452 6.055 4.568 1.00 12.02 C ATOM 190 C ALA A 14 -5.091 5.946 3.887 1.00 0.22 C ATOM 191 O ALA A 14 -4.060 6.250 4.488 1.00 20.02 O ATOM 192 CB ALA A 14 -6.807 4.743 5.254 1.00 44.14 C ATOM 0 H ALA A 14 -8.294 5.796 3.602 1.00 22.11 H new ATOM 0 HA ALA A 14 -6.391 6.841 5.320 1.00 12.02 H new ATOM 0 HB1 ALA A 14 -6.024 4.481 5.965 1.00 44.14 H new ATOM 0 HB2 ALA A 14 -7.754 4.853 5.782 1.00 44.14 H new ATOM 0 HB3 ALA A 14 -6.897 3.955 4.507 1.00 44.14 H new ATOM 198 N TYR A 15 -5.096 5.512 2.632 1.00 1.31 N ATOM 199 CA TYR A 15 -3.862 5.361 1.870 1.00 54.42 C ATOM 200 C TYR A 15 -3.292 6.721 1.482 1.00 15.53 C ATOM 201 O TYR A 15 -2.080 6.880 1.332 1.00 32.24 O ATOM 202 CB TYR A 15 -4.112 4.523 0.615 1.00 51.25 C ATOM 203 CG TYR A 15 -2.888 4.359 -0.257 1.00 51.43 C ATOM 204 CD1 TYR A 15 -1.744 3.734 0.227 1.00 52.11 C ATOM 205 CD2 TYR A 15 -2.874 4.830 -1.563 1.00 22.01 C ATOM 206 CE1 TYR A 15 -0.624 3.583 -0.566 1.00 45.23 C ATOM 207 CE2 TYR A 15 -1.757 4.681 -2.364 1.00 20.13 C ATOM 208 CZ TYR A 15 -0.635 4.059 -1.861 1.00 14.30 C ATOM 209 OH TYR A 15 0.479 3.911 -2.655 1.00 63.31 O ATOM 0 H TYR A 15 -5.941 5.258 2.120 1.00 1.31 H new ATOM 0 HA TYR A 15 -3.135 4.849 2.501 1.00 54.42 H new ATOM 0 HB2 TYR A 15 -4.471 3.538 0.912 1.00 51.25 H new ATOM 0 HB3 TYR A 15 -4.905 4.988 0.030 1.00 51.25 H new ATOM 0 HD1 TYR A 15 -1.731 3.360 1.240 1.00 52.11 H new ATOM 0 HD2 TYR A 15 -3.750 5.321 -1.960 1.00 22.01 H new ATOM 0 HE1 TYR A 15 0.256 3.095 -0.175 1.00 45.23 H new ATOM 0 HE2 TYR A 15 -1.764 5.050 -3.379 1.00 20.13 H new ATOM 0 HH TYR A 15 0.238 4.074 -3.591 1.00 63.31 H new ATOM 219 N TRP A 16 -4.174 7.702 1.322 1.00 33.10 N ATOM 220 CA TRP A 16 -3.759 9.051 0.950 1.00 51.32 C ATOM 221 C TRP A 16 -3.206 9.801 2.157 1.00 42.11 C ATOM 222 O TRP A 16 -2.171 10.462 2.068 1.00 64.21 O ATOM 223 CB TRP A 16 -4.936 9.819 0.352 1.00 24.12 C ATOM 224 CG TRP A 16 -5.121 9.575 -1.116 1.00 75.12 C ATOM 225 CD1 TRP A 16 -5.971 8.676 -1.695 1.00 15.31 C ATOM 226 CD2 TRP A 16 -4.442 10.236 -2.188 1.00 2.45 C ATOM 227 NE1 TRP A 16 -5.861 8.736 -3.063 1.00 43.13 N ATOM 228 CE2 TRP A 16 -4.930 9.687 -3.390 1.00 3.22 C ATOM 229 CE3 TRP A 16 -3.470 11.237 -2.251 1.00 52.03 C ATOM 230 CZ2 TRP A 16 -4.477 10.108 -4.638 1.00 45.22 C ATOM 231 CZ3 TRP A 16 -3.022 11.653 -3.490 1.00 41.24 C ATOM 232 CH2 TRP A 16 -3.524 11.090 -4.669 1.00 71.00 C ATOM 0 H TRP A 16 -5.180 7.589 1.444 1.00 33.10 H new ATOM 0 HA TRP A 16 -2.969 8.971 0.203 1.00 51.32 H new ATOM 0 HB2 TRP A 16 -5.849 9.538 0.878 1.00 24.12 H new ATOM 0 HB3 TRP A 16 -4.787 10.886 0.520 1.00 24.12 H new ATOM 0 HD1 TRP A 16 -6.633 8.015 -1.156 1.00 15.31 H new ATOM 0 HE1 TRP A 16 -6.386 8.166 -3.726 1.00 43.13 H new ATOM 0 HE3 TRP A 16 -3.076 11.678 -1.347 1.00 52.03 H new ATOM 0 HZ2 TRP A 16 -4.864 9.675 -5.549 1.00 45.22 H new ATOM 0 HZ3 TRP A 16 -2.271 12.427 -3.550 1.00 41.24 H new ATOM 0 HH2 TRP A 16 -3.152 11.437 -5.622 1.00 71.00 H new ATOM 243 N VAL A 17 -3.900 9.693 3.286 1.00 43.21 N ATOM 244 CA VAL A 17 -3.477 10.360 4.510 1.00 45.44 C ATOM 245 C VAL A 17 -2.180 9.760 5.043 1.00 50.42 C ATOM 246 O VAL A 17 -1.340 10.465 5.599 1.00 31.14 O ATOM 247 CB VAL A 17 -4.558 10.269 5.602 1.00 15.25 C ATOM 248 CG1 VAL A 17 -4.852 8.815 5.944 1.00 64.31 C ATOM 249 CG2 VAL A 17 -4.132 11.039 6.842 1.00 64.13 C ATOM 0 H VAL A 17 -4.758 9.149 3.377 1.00 43.21 H new ATOM 0 HA VAL A 17 -3.313 11.408 4.258 1.00 45.44 H new ATOM 0 HB VAL A 17 -5.473 10.721 5.219 1.00 15.25 H new ATOM 0 HG11 VAL A 17 -5.619 8.771 6.718 1.00 64.31 H new ATOM 0 HG12 VAL A 17 -5.205 8.296 5.053 1.00 64.31 H new ATOM 0 HG13 VAL A 17 -3.943 8.335 6.306 1.00 64.31 H new ATOM 0 HG21 VAL A 17 -4.909 10.963 7.602 1.00 64.13 H new ATOM 0 HG22 VAL A 17 -3.203 10.620 7.229 1.00 64.13 H new ATOM 0 HG23 VAL A 17 -3.978 12.087 6.585 1.00 64.13 H new ATOM 259 N GLY A 18 -2.024 8.451 4.869 1.00 61.23 N ATOM 260 CA GLY A 18 -0.828 7.778 5.338 1.00 11.24 C ATOM 261 C GLY A 18 0.412 8.200 4.573 1.00 41.24 C ATOM 262 O GLY A 18 1.469 8.420 5.165 1.00 3.13 O ATOM 0 H GLY A 18 -2.705 7.845 4.411 1.00 61.23 H new ATOM 0 HA2 GLY A 18 -0.687 7.990 6.398 1.00 11.24 H new ATOM 0 HA3 GLY A 18 -0.960 6.700 5.244 1.00 11.24 H new ATOM 266 N LYS A 19 0.283 8.309 3.255 1.00 64.23 N ATOM 267 CA LYS A 19 1.401 8.708 2.408 1.00 53.51 C ATOM 268 C LYS A 19 1.711 10.191 2.577 1.00 74.50 C ATOM 269 O LYS A 19 2.865 10.610 2.484 1.00 24.11 O ATOM 270 CB LYS A 19 1.090 8.405 0.942 1.00 25.44 C ATOM 271 CG LYS A 19 -0.098 9.182 0.398 1.00 51.35 C ATOM 272 CD LYS A 19 -0.278 8.953 -1.093 1.00 61.31 C ATOM 273 CE LYS A 19 -0.542 7.488 -1.404 1.00 73.21 C ATOM 274 NZ LYS A 19 0.514 6.908 -2.278 1.00 12.41 N ATOM 0 H LYS A 19 -0.584 8.127 2.750 1.00 64.23 H new ATOM 0 HA LYS A 19 2.277 8.136 2.713 1.00 53.51 H new ATOM 0 HB2 LYS A 19 1.969 8.632 0.339 1.00 25.44 H new ATOM 0 HB3 LYS A 19 0.896 7.338 0.834 1.00 25.44 H new ATOM 0 HG2 LYS A 19 -1.003 8.881 0.925 1.00 51.35 H new ATOM 0 HG3 LYS A 19 0.043 10.246 0.589 1.00 51.35 H new ATOM 0 HD2 LYS A 19 -1.108 9.559 -1.458 1.00 61.31 H new ATOM 0 HD3 LYS A 19 0.615 9.283 -1.623 1.00 61.31 H new ATOM 0 HE2 LYS A 19 -0.594 6.923 -0.473 1.00 73.21 H new ATOM 0 HE3 LYS A 19 -1.512 7.389 -1.892 1.00 73.21 H new ATOM 0 HZ1 LYS A 19 0.316 5.900 -2.439 1.00 12.41 H new ATOM 0 HZ2 LYS A 19 0.524 7.409 -3.189 1.00 12.41 H new ATOM 0 HZ3 LYS A 19 1.441 7.009 -1.817 1.00 12.41 H new ATOM 288 N ALA A 20 0.673 10.983 2.827 1.00 73.22 N ATOM 289 CA ALA A 20 0.835 12.420 3.012 1.00 34.51 C ATOM 290 C ALA A 20 1.550 12.727 4.324 1.00 24.31 C ATOM 291 O ALA A 20 2.276 13.716 4.429 1.00 10.00 O ATOM 292 CB ALA A 20 -0.519 13.114 2.972 1.00 23.50 C ATOM 0 H ALA A 20 -0.289 10.653 2.906 1.00 73.22 H new ATOM 0 HA ALA A 20 1.449 12.799 2.196 1.00 34.51 H new ATOM 0 HB1 ALA A 20 -0.382 14.186 3.111 1.00 23.50 H new ATOM 0 HB2 ALA A 20 -0.993 12.931 2.008 1.00 23.50 H new ATOM 0 HB3 ALA A 20 -1.152 12.722 3.768 1.00 23.50 H new ATOM 298 N LEU A 21 1.338 11.876 5.321 1.00 5.41 N ATOM 299 CA LEU A 21 1.962 12.057 6.628 1.00 12.11 C ATOM 300 C LEU A 21 3.452 11.736 6.569 1.00 34.13 C ATOM 301 O LEU A 21 4.244 12.271 7.342 1.00 14.50 O ATOM 302 CB LEU A 21 1.277 11.170 7.668 1.00 44.35 C ATOM 303 CG LEU A 21 -0.044 11.691 8.231 1.00 31.30 C ATOM 304 CD1 LEU A 21 -0.786 10.585 8.965 1.00 24.15 C ATOM 305 CD2 LEU A 21 0.200 12.875 9.155 1.00 23.33 C ATOM 0 H LEU A 21 0.739 11.054 5.250 1.00 5.41 H new ATOM 0 HA LEU A 21 1.846 13.101 6.918 1.00 12.11 H new ATOM 0 HB2 LEU A 21 1.097 10.193 7.220 1.00 44.35 H new ATOM 0 HB3 LEU A 21 1.967 11.018 8.498 1.00 44.35 H new ATOM 0 HG LEU A 21 -0.664 12.026 7.399 1.00 31.30 H new ATOM 0 HD11 LEU A 21 -1.724 10.976 9.359 1.00 24.15 H new ATOM 0 HD12 LEU A 21 -0.994 9.767 8.275 1.00 24.15 H new ATOM 0 HD13 LEU A 21 -0.172 10.219 9.788 1.00 24.15 H new ATOM 0 HD21 LEU A 21 -0.752 13.233 9.547 1.00 23.33 H new ATOM 0 HD22 LEU A 21 0.839 12.566 9.982 1.00 23.33 H new ATOM 0 HD23 LEU A 21 0.688 13.676 8.599 1.00 23.33 H new ATOM 317 N GLY A 22 3.826 10.859 5.642 1.00 42.52 N ATOM 318 CA GLY A 22 5.221 10.483 5.497 1.00 63.31 C ATOM 319 C GLY A 22 5.513 9.107 6.061 1.00 73.21 C ATOM 320 O GLY A 22 6.542 8.896 6.699 1.00 72.13 O ATOM 0 H GLY A 22 3.189 10.402 4.989 1.00 42.52 H new ATOM 0 HA2 GLY A 22 5.492 10.504 4.441 1.00 63.31 H new ATOM 0 HA3 GLY A 22 5.847 11.219 6.002 1.00 63.31 H new ATOM 324 N ASN A 23 4.600 8.169 5.827 1.00 63.14 N ATOM 325 CA ASN A 23 4.764 6.806 6.320 1.00 12.43 C ATOM 326 C ASN A 23 5.230 5.875 5.203 1.00 62.12 C ATOM 327 O ASN A 23 4.587 4.866 4.910 1.00 70.20 O ATOM 328 CB ASN A 23 3.449 6.293 6.910 1.00 11.15 C ATOM 329 CG ASN A 23 3.022 7.073 8.137 1.00 10.42 C ATOM 330 OD1 ASN A 23 1.938 7.653 8.172 1.00 71.54 O ATOM 331 ND2 ASN A 23 3.877 7.091 9.154 1.00 1.12 N ATOM 0 H ASN A 23 3.741 8.327 5.300 1.00 63.14 H new ATOM 0 HA ASN A 23 5.525 6.818 7.100 1.00 12.43 H new ATOM 0 HB2 ASN A 23 2.666 6.354 6.154 1.00 11.15 H new ATOM 0 HB3 ASN A 23 3.558 5.240 7.172 1.00 11.15 H new ATOM 0 HD21 ASN A 23 3.645 7.600 10.007 1.00 1.12 H new ATOM 0 HD22 ASN A 23 4.766 6.596 9.082 1.00 1.12 H new ATOM 338 N LEU A 24 6.353 6.221 4.584 1.00 3.33 N ATOM 339 CA LEU A 24 6.907 5.418 3.500 1.00 44.41 C ATOM 340 C LEU A 24 8.285 5.931 3.090 1.00 41.52 C ATOM 341 O LEU A 24 8.627 5.944 1.908 1.00 74.42 O ATOM 342 CB LEU A 24 5.966 5.436 2.294 1.00 3.40 C ATOM 343 CG LEU A 24 5.813 6.778 1.581 1.00 21.41 C ATOM 344 CD1 LEU A 24 5.412 6.569 0.128 1.00 2.03 C ATOM 345 CD2 LEU A 24 4.790 7.649 2.297 1.00 5.34 C ATOM 0 H LEU A 24 6.898 7.052 4.814 1.00 3.33 H new ATOM 0 HA LEU A 24 7.012 4.394 3.858 1.00 44.41 H new ATOM 0 HB2 LEU A 24 6.321 4.702 1.571 1.00 3.40 H new ATOM 0 HB3 LEU A 24 4.980 5.108 2.623 1.00 3.40 H new ATOM 0 HG LEU A 24 6.775 7.289 1.601 1.00 21.41 H new ATOM 0 HD11 LEU A 24 5.308 7.536 -0.363 1.00 2.03 H new ATOM 0 HD12 LEU A 24 6.179 5.984 -0.381 1.00 2.03 H new ATOM 0 HD13 LEU A 24 4.462 6.036 0.086 1.00 2.03 H new ATOM 0 HD21 LEU A 24 4.694 8.601 1.775 1.00 5.34 H new ATOM 0 HD22 LEU A 24 3.825 7.142 2.308 1.00 5.34 H new ATOM 0 HD23 LEU A 24 5.118 7.828 3.321 1.00 5.34 H new ATOM 357 N SER A 25 9.070 6.349 4.076 1.00 43.33 N ATOM 358 CA SER A 25 10.412 6.865 3.819 1.00 73.01 C ATOM 359 C SER A 25 11.404 5.722 3.623 1.00 60.32 C ATOM 360 O SER A 25 12.169 5.710 2.657 1.00 35.05 O ATOM 361 CB SER A 25 10.867 7.760 4.973 1.00 54.43 C ATOM 362 OG SER A 25 9.758 8.238 5.717 1.00 50.24 O ATOM 0 H SER A 25 8.802 6.341 5.060 1.00 43.33 H new ATOM 0 HA SER A 25 10.379 7.455 2.903 1.00 73.01 H new ATOM 0 HB2 SER A 25 11.535 7.202 5.629 1.00 54.43 H new ATOM 0 HB3 SER A 25 11.436 8.603 4.581 1.00 54.43 H new ATOM 0 HG SER A 25 10.076 8.806 6.450 1.00 50.24 H new ATOM 368 N ASP A 26 11.387 4.767 4.546 1.00 31.13 N ATOM 369 CA ASP A 26 12.284 3.621 4.475 1.00 75.05 C ATOM 370 C ASP A 26 12.004 2.786 3.230 1.00 31.31 C ATOM 371 O ASP A 26 12.914 2.207 2.638 1.00 24.10 O ATOM 372 CB ASP A 26 12.137 2.754 5.728 1.00 4.43 C ATOM 373 CG ASP A 26 12.637 3.454 6.977 1.00 14.44 C ATOM 374 OD1 ASP A 26 11.835 4.170 7.615 1.00 43.42 O ATOM 375 OD2 ASP A 26 13.825 3.283 7.317 1.00 11.02 O ATOM 0 H ASP A 26 10.762 4.764 5.352 1.00 31.13 H new ATOM 0 HA ASP A 26 13.306 3.995 4.417 1.00 75.05 H new ATOM 0 HB2 ASP A 26 11.089 2.486 5.860 1.00 4.43 H new ATOM 0 HB3 ASP A 26 12.689 1.824 5.590 1.00 4.43 H new ATOM 381 N VAL A 27 10.734 2.727 2.836 1.00 20.14 N ATOM 382 CA VAL A 27 10.333 1.965 1.659 1.00 70.34 C ATOM 383 C VAL A 27 10.950 2.545 0.393 1.00 41.20 C ATOM 384 O VAL A 27 11.107 1.847 -0.609 1.00 32.23 O ATOM 385 CB VAL A 27 8.801 1.938 1.505 1.00 51.21 C ATOM 386 CG1 VAL A 27 8.400 1.079 0.316 1.00 71.11 C ATOM 387 CG2 VAL A 27 8.146 1.434 2.783 1.00 63.01 C ATOM 0 H VAL A 27 9.966 3.198 3.315 1.00 20.14 H new ATOM 0 HA VAL A 27 10.695 0.947 1.802 1.00 70.34 H new ATOM 0 HB VAL A 27 8.453 2.955 1.322 1.00 51.21 H new ATOM 0 HG11 VAL A 27 7.314 1.071 0.222 1.00 71.11 H new ATOM 0 HG12 VAL A 27 8.840 1.488 -0.593 1.00 71.11 H new ATOM 0 HG13 VAL A 27 8.758 0.061 0.466 1.00 71.11 H new ATOM 0 HG21 VAL A 27 7.063 1.421 2.657 1.00 63.01 H new ATOM 0 HG22 VAL A 27 8.498 0.425 2.999 1.00 63.01 H new ATOM 0 HG23 VAL A 27 8.407 2.094 3.610 1.00 63.01 H new ATOM 397 N ASN A 28 11.300 3.826 0.443 1.00 63.41 N ATOM 398 CA ASN A 28 11.901 4.500 -0.703 1.00 52.31 C ATOM 399 C ASN A 28 13.282 3.928 -1.008 1.00 15.22 C ATOM 400 O ASN A 28 13.660 3.783 -2.171 1.00 74.05 O ATOM 401 CB ASN A 28 12.006 6.003 -0.439 1.00 41.31 C ATOM 402 CG ASN A 28 12.260 6.798 -1.706 1.00 54.42 C ATOM 403 OD1 ASN A 28 11.424 6.830 -2.609 1.00 44.10 O ATOM 404 ND2 ASN A 28 13.418 7.443 -1.778 1.00 11.43 N ATOM 0 H ASN A 28 11.178 4.418 1.264 1.00 63.41 H new ATOM 0 HA ASN A 28 11.260 4.334 -1.568 1.00 52.31 H new ATOM 0 HB2 ASN A 28 11.085 6.352 0.027 1.00 41.31 H new ATOM 0 HB3 ASN A 28 12.812 6.189 0.271 1.00 41.31 H new ATOM 0 HD21 ASN A 28 13.645 7.993 -2.606 1.00 11.43 H new ATOM 0 HD22 ASN A 28 14.081 7.388 -1.005 1.00 11.43 H new ATOM 411 N GLN A 29 14.027 3.602 0.044 1.00 25.33 N ATOM 412 CA GLN A 29 15.365 3.046 -0.113 1.00 12.42 C ATOM 413 C GLN A 29 15.300 1.586 -0.552 1.00 75.30 C ATOM 414 O GLN A 29 16.202 1.090 -1.225 1.00 11.33 O ATOM 415 CB GLN A 29 16.145 3.161 1.198 1.00 4.10 C ATOM 416 CG GLN A 29 17.086 4.356 1.241 1.00 22.55 C ATOM 417 CD GLN A 29 17.760 4.518 2.589 1.00 25.21 C ATOM 418 OE1 GLN A 29 17.406 5.401 3.371 1.00 32.42 O ATOM 419 NE2 GLN A 29 18.739 3.665 2.870 1.00 72.53 N ATOM 0 H GLN A 29 13.727 3.713 1.012 1.00 25.33 H new ATOM 0 HA GLN A 29 15.880 3.617 -0.886 1.00 12.42 H new ATOM 0 HB2 GLN A 29 15.440 3.234 2.026 1.00 4.10 H new ATOM 0 HB3 GLN A 29 16.722 2.249 1.350 1.00 4.10 H new ATOM 0 HG2 GLN A 29 17.847 4.242 0.469 1.00 22.55 H new ATOM 0 HG3 GLN A 29 16.528 5.262 1.007 1.00 22.55 H new ATOM 0 HE21 GLN A 29 19.001 2.948 2.193 1.00 72.53 H new ATOM 0 HE22 GLN A 29 19.229 3.727 3.762 1.00 72.53 H new ATOM 428 N ALA A 30 14.226 0.906 -0.165 1.00 55.44 N ATOM 429 CA ALA A 30 14.043 -0.497 -0.518 1.00 12.44 C ATOM 430 C ALA A 30 13.935 -0.672 -2.030 1.00 33.42 C ATOM 431 O ALA A 30 14.271 -1.726 -2.567 1.00 32.14 O ATOM 432 CB ALA A 30 12.807 -1.057 0.169 1.00 35.21 C ATOM 0 H ALA A 30 13.470 1.303 0.393 1.00 55.44 H new ATOM 0 HA ALA A 30 14.918 -1.050 -0.175 1.00 12.44 H new ATOM 0 HB1 ALA A 30 12.683 -2.105 -0.104 1.00 35.21 H new ATOM 0 HB2 ALA A 30 12.922 -0.974 1.250 1.00 35.21 H new ATOM 0 HB3 ALA A 30 11.929 -0.494 -0.146 1.00 35.21 H new ATOM 438 N SER A 31 13.466 0.368 -2.709 1.00 32.04 N ATOM 439 CA SER A 31 13.310 0.329 -4.159 1.00 22.34 C ATOM 440 C SER A 31 14.632 -0.014 -4.839 1.00 54.45 C ATOM 441 O SER A 31 14.654 -0.507 -5.966 1.00 72.31 O ATOM 442 CB SER A 31 12.792 1.673 -4.676 1.00 34.30 C ATOM 443 OG SER A 31 13.864 2.545 -4.994 1.00 13.52 O ATOM 0 H SER A 31 13.187 1.250 -2.279 1.00 32.04 H new ATOM 0 HA SER A 31 12.585 -0.448 -4.399 1.00 22.34 H new ATOM 0 HB2 SER A 31 12.175 1.513 -5.560 1.00 34.30 H new ATOM 0 HB3 SER A 31 12.155 2.135 -3.922 1.00 34.30 H new ATOM 0 HG SER A 31 14.066 3.111 -4.220 1.00 13.52 H new ATOM 449 N ARG A 32 15.733 0.250 -4.142 1.00 4.30 N ATOM 450 CA ARG A 32 17.060 -0.030 -4.677 1.00 24.24 C ATOM 451 C ARG A 32 17.306 -1.532 -4.767 1.00 74.41 C ATOM 452 O ARG A 32 18.218 -1.982 -5.462 1.00 31.03 O ATOM 453 CB ARG A 32 18.135 0.622 -3.803 1.00 24.30 C ATOM 454 CG ARG A 32 19.535 0.530 -4.386 1.00 3.15 C ATOM 455 CD ARG A 32 20.372 1.746 -4.022 1.00 5.14 C ATOM 456 NE ARG A 32 20.080 2.888 -4.883 1.00 23.52 N ATOM 457 CZ ARG A 32 20.573 3.030 -6.108 1.00 44.42 C ATOM 458 NH1 ARG A 32 21.381 2.107 -6.614 1.00 1.41 N ATOM 459 NH2 ARG A 32 20.264 4.099 -6.831 1.00 31.23 N ATOM 0 H ARG A 32 15.732 0.657 -3.207 1.00 4.30 H new ATOM 0 HA ARG A 32 17.113 0.390 -5.681 1.00 24.24 H new ATOM 0 HB2 ARG A 32 17.882 1.672 -3.653 1.00 24.30 H new ATOM 0 HB3 ARG A 32 18.128 0.149 -2.821 1.00 24.30 H new ATOM 0 HG2 ARG A 32 20.024 -0.372 -4.019 1.00 3.15 H new ATOM 0 HG3 ARG A 32 19.473 0.441 -5.471 1.00 3.15 H new ATOM 0 HD2 ARG A 32 20.184 2.018 -2.983 1.00 5.14 H new ATOM 0 HD3 ARG A 32 21.430 1.495 -4.100 1.00 5.14 H new ATOM 0 HE ARG A 32 19.463 3.617 -4.524 1.00 23.52 H new ATOM 0 HH11 ARG A 32 21.625 1.285 -6.062 1.00 1.41 H new ATOM 0 HH12 ARG A 32 21.758 2.220 -7.555 1.00 1.41 H new ATOM 0 HH21 ARG A 32 19.647 4.814 -6.446 1.00 31.23 H new ATOM 0 HH22 ARG A 32 20.644 4.206 -7.772 1.00 31.23 H new ATOM 473 N ILE A 33 16.487 -2.304 -4.058 1.00 64.22 N ATOM 474 CA ILE A 33 16.615 -3.755 -4.058 1.00 2.45 C ATOM 475 C ILE A 33 15.250 -4.427 -4.155 1.00 71.40 C ATOM 476 O ILE A 33 15.120 -5.628 -3.917 1.00 23.52 O ATOM 477 CB ILE A 33 17.333 -4.256 -2.791 1.00 52.42 C ATOM 478 CG1 ILE A 33 18.490 -3.322 -2.428 1.00 22.22 C ATOM 479 CG2 ILE A 33 17.839 -5.678 -2.996 1.00 71.43 C ATOM 480 CD1 ILE A 33 18.097 -2.219 -1.471 1.00 54.03 C ATOM 0 H ILE A 33 15.728 -1.947 -3.477 1.00 64.22 H new ATOM 0 HA ILE A 33 17.210 -4.020 -4.932 1.00 2.45 H new ATOM 0 HB ILE A 33 16.621 -4.258 -1.966 1.00 52.42 H new ATOM 0 HG12 ILE A 33 19.294 -3.908 -1.984 1.00 22.22 H new ATOM 0 HG13 ILE A 33 18.887 -2.877 -3.340 1.00 22.22 H new ATOM 0 HG21 ILE A 33 18.344 -6.018 -2.092 1.00 71.43 H new ATOM 0 HG22 ILE A 33 16.997 -6.336 -3.211 1.00 71.43 H new ATOM 0 HG23 ILE A 33 18.538 -5.698 -3.832 1.00 71.43 H new ATOM 0 HD11 ILE A 33 18.965 -1.596 -1.258 1.00 54.03 H new ATOM 0 HD12 ILE A 33 17.314 -1.609 -1.921 1.00 54.03 H new ATOM 0 HD13 ILE A 33 17.728 -2.656 -0.543 1.00 54.03 H new ATOM 492 N ASN A 34 14.235 -3.645 -4.508 1.00 22.34 N ATOM 493 CA ASN A 34 12.879 -4.164 -4.639 1.00 21.30 C ATOM 494 C ASN A 34 12.425 -4.140 -6.095 1.00 45.41 C ATOM 495 O ASN A 34 11.564 -4.921 -6.502 1.00 62.40 O ATOM 496 CB ASN A 34 11.913 -3.348 -3.778 1.00 4.45 C ATOM 497 CG ASN A 34 11.614 -4.019 -2.451 1.00 52.51 C ATOM 498 OD1 ASN A 34 10.505 -4.503 -2.224 1.00 51.12 O ATOM 499 ND2 ASN A 34 12.605 -4.051 -1.567 1.00 4.35 N ATOM 0 H ASN A 34 14.326 -2.649 -4.708 1.00 22.34 H new ATOM 0 HA ASN A 34 12.878 -5.198 -4.294 1.00 21.30 H new ATOM 0 HB2 ASN A 34 12.338 -2.361 -3.595 1.00 4.45 H new ATOM 0 HB3 ASN A 34 10.982 -3.198 -4.324 1.00 4.45 H new ATOM 0 HD21 ASN A 34 12.463 -4.490 -0.657 1.00 4.35 H new ATOM 0 HD22 ASN A 34 13.508 -3.637 -1.798 1.00 4.35 H new ATOM 506 N ARG A 35 13.009 -3.237 -6.877 1.00 40.44 N ATOM 507 CA ARG A 35 12.665 -3.111 -8.287 1.00 4.02 C ATOM 508 C ARG A 35 12.955 -4.408 -9.038 1.00 61.02 C ATOM 509 O ARG A 35 12.327 -4.704 -10.053 1.00 11.04 O ATOM 510 CB ARG A 35 13.444 -1.956 -8.923 1.00 31.32 C ATOM 511 CG ARG A 35 14.940 -2.207 -9.011 1.00 5.35 C ATOM 512 CD ARG A 35 15.672 -1.010 -9.595 1.00 51.02 C ATOM 513 NE ARG A 35 15.465 0.197 -8.800 1.00 63.03 N ATOM 514 CZ ARG A 35 16.107 1.340 -9.019 1.00 32.01 C ATOM 515 NH1 ARG A 35 16.992 1.431 -10.003 1.00 74.50 N ATOM 516 NH2 ARG A 35 15.865 2.395 -8.253 1.00 44.34 N ATOM 0 H ARG A 35 13.723 -2.582 -6.557 1.00 40.44 H new ATOM 0 HA ARG A 35 11.597 -2.903 -8.356 1.00 4.02 H new ATOM 0 HB2 ARG A 35 13.055 -1.775 -9.925 1.00 31.32 H new ATOM 0 HB3 ARG A 35 13.270 -1.049 -8.344 1.00 31.32 H new ATOM 0 HG2 ARG A 35 15.332 -2.426 -8.018 1.00 5.35 H new ATOM 0 HG3 ARG A 35 15.127 -3.086 -9.628 1.00 5.35 H new ATOM 0 HD2 ARG A 35 16.738 -1.229 -9.651 1.00 51.02 H new ATOM 0 HD3 ARG A 35 15.328 -0.836 -10.615 1.00 51.02 H new ATOM 0 HE ARG A 35 14.791 0.161 -8.035 1.00 63.03 H new ATOM 0 HH11 ARG A 35 17.182 0.622 -10.595 1.00 74.50 H new ATOM 0 HH12 ARG A 35 17.483 2.310 -10.168 1.00 74.50 H new ATOM 0 HH21 ARG A 35 15.186 2.330 -7.495 1.00 44.34 H new ATOM 0 HH22 ARG A 35 16.358 3.272 -8.422 1.00 44.34 H new ATOM 530 N LYS A 36 13.912 -5.176 -8.530 1.00 52.44 N ATOM 531 CA LYS A 36 14.287 -6.443 -9.149 1.00 23.54 C ATOM 532 C LYS A 36 14.720 -6.234 -10.596 1.00 1.15 C ATOM 533 O LYS A 36 13.910 -6.336 -11.518 1.00 10.14 O ATOM 534 CB LYS A 36 13.117 -7.428 -9.093 1.00 21.02 C ATOM 535 CG LYS A 36 13.100 -8.281 -7.837 1.00 62.44 C ATOM 536 CD LYS A 36 14.294 -9.218 -7.783 1.00 40.21 C ATOM 537 CE LYS A 36 13.876 -10.667 -7.977 1.00 61.51 C ATOM 538 NZ LYS A 36 13.359 -11.270 -6.717 1.00 50.22 N ATOM 0 H LYS A 36 14.443 -4.944 -7.691 1.00 52.44 H new ATOM 0 HA LYS A 36 15.128 -6.856 -8.592 1.00 23.54 H new ATOM 0 HB2 LYS A 36 12.182 -6.872 -9.157 1.00 21.02 H new ATOM 0 HB3 LYS A 36 13.160 -8.081 -9.965 1.00 21.02 H new ATOM 0 HG2 LYS A 36 13.102 -7.636 -6.958 1.00 62.44 H new ATOM 0 HG3 LYS A 36 12.178 -8.862 -7.803 1.00 62.44 H new ATOM 0 HD2 LYS A 36 15.012 -8.939 -8.555 1.00 40.21 H new ATOM 0 HD3 LYS A 36 14.799 -9.110 -6.823 1.00 40.21 H new ATOM 0 HE2 LYS A 36 13.108 -10.723 -8.748 1.00 61.51 H new ATOM 0 HE3 LYS A 36 14.728 -11.246 -8.333 1.00 61.51 H new ATOM 0 HZ1 LYS A 36 13.085 -12.258 -6.892 1.00 50.22 H new ATOM 0 HZ2 LYS A 36 14.100 -11.240 -5.988 1.00 50.22 H new ATOM 0 HZ3 LYS A 36 12.530 -10.734 -6.390 1.00 50.22 H new ATOM 552 N LYS A 37 16.001 -5.938 -10.790 1.00 13.43 N ATOM 553 CA LYS A 37 16.543 -5.718 -12.124 1.00 31.44 C ATOM 554 C LYS A 37 18.038 -5.416 -12.063 1.00 73.14 C ATOM 555 O LYS A 37 18.798 -5.806 -12.947 1.00 3.15 O ATOM 556 CB LYS A 37 15.807 -4.564 -12.811 1.00 60.34 C ATOM 557 CG LYS A 37 15.152 -4.957 -14.124 1.00 4.31 C ATOM 558 CD LYS A 37 16.094 -4.749 -15.300 1.00 53.11 C ATOM 559 CE LYS A 37 15.345 -4.775 -16.625 1.00 50.52 C ATOM 560 NZ LYS A 37 16.233 -5.160 -17.756 1.00 1.23 N ATOM 0 H LYS A 37 16.684 -5.845 -10.038 1.00 13.43 H new ATOM 0 HA LYS A 37 16.398 -6.631 -12.702 1.00 31.44 H new ATOM 0 HB2 LYS A 37 15.044 -4.177 -12.135 1.00 60.34 H new ATOM 0 HB3 LYS A 37 16.511 -3.753 -12.994 1.00 60.34 H new ATOM 0 HG2 LYS A 37 14.847 -6.003 -14.081 1.00 4.31 H new ATOM 0 HG3 LYS A 37 14.248 -4.367 -14.272 1.00 4.31 H new ATOM 0 HD2 LYS A 37 16.609 -3.795 -15.191 1.00 53.11 H new ATOM 0 HD3 LYS A 37 16.858 -5.526 -15.297 1.00 53.11 H new ATOM 0 HE2 LYS A 37 14.515 -5.478 -16.559 1.00 50.52 H new ATOM 0 HE3 LYS A 37 14.915 -3.792 -16.819 1.00 50.52 H new ATOM 0 HZ1 LYS A 37 15.686 -5.166 -18.640 1.00 1.23 H new ATOM 0 HZ2 LYS A 37 17.011 -4.475 -17.835 1.00 1.23 H new ATOM 0 HZ3 LYS A 37 16.623 -6.109 -17.584 1.00 1.23 H new ATOM 574 N LYS A 38 18.451 -4.718 -11.010 1.00 72.51 N ATOM 575 CA LYS A 38 19.857 -4.365 -10.830 1.00 35.44 C ATOM 576 C LYS A 38 20.479 -5.177 -9.699 1.00 44.34 C ATOM 577 O LYS A 38 21.666 -5.506 -9.740 1.00 63.32 O ATOM 578 CB LYS A 38 19.993 -2.870 -10.533 1.00 72.50 C ATOM 579 CG LYS A 38 21.351 -2.299 -10.901 1.00 41.11 C ATOM 580 CD LYS A 38 21.284 -1.474 -12.177 1.00 75.13 C ATOM 581 CE LYS A 38 21.434 -2.346 -13.413 1.00 35.00 C ATOM 582 NZ LYS A 38 22.792 -2.950 -13.504 1.00 23.25 N ATOM 0 H LYS A 38 17.834 -4.386 -10.269 1.00 72.51 H new ATOM 0 HA LYS A 38 20.387 -4.596 -11.754 1.00 35.44 H new ATOM 0 HB2 LYS A 38 19.220 -2.328 -11.078 1.00 72.50 H new ATOM 0 HB3 LYS A 38 19.812 -2.701 -9.471 1.00 72.50 H new ATOM 0 HG2 LYS A 38 21.719 -1.678 -10.084 1.00 41.11 H new ATOM 0 HG3 LYS A 38 22.066 -3.112 -11.030 1.00 41.11 H new ATOM 0 HD2 LYS A 38 20.333 -0.943 -12.218 1.00 75.13 H new ATOM 0 HD3 LYS A 38 22.070 -0.719 -12.165 1.00 75.13 H new ATOM 0 HE2 LYS A 38 20.685 -3.138 -13.392 1.00 35.00 H new ATOM 0 HE3 LYS A 38 21.242 -1.749 -14.304 1.00 35.00 H new ATOM 0 HZ1 LYS A 38 23.003 -3.183 -14.496 1.00 23.25 H new ATOM 0 HZ2 LYS A 38 23.497 -2.273 -13.150 1.00 23.25 H new ATOM 0 HZ3 LYS A 38 22.826 -3.817 -12.930 1.00 23.25 H new ATOM 596 N HIS A 39 19.674 -5.499 -8.693 1.00 13.05 N ATOM 597 CA HIS A 39 20.146 -6.275 -7.552 1.00 24.41 C ATOM 598 C HIS A 39 21.240 -5.523 -6.799 1.00 3.25 C ATOM 599 O HIS A 39 22.051 -6.128 -6.096 1.00 73.11 O ATOM 600 CB HIS A 39 20.672 -7.635 -8.016 1.00 64.41 C ATOM 601 CG HIS A 39 20.326 -8.759 -7.089 1.00 2.43 C ATOM 602 ND1 HIS A 39 19.080 -9.347 -7.053 1.00 12.14 N ATOM 603 CD2 HIS A 39 21.073 -9.403 -6.162 1.00 71.41 C ATOM 604 CE1 HIS A 39 19.075 -10.305 -6.142 1.00 11.04 C ATOM 605 NE2 HIS A 39 20.271 -10.360 -5.587 1.00 31.01 N ATOM 0 H HIS A 39 18.690 -5.234 -8.644 1.00 13.05 H new ATOM 0 HA HIS A 39 19.305 -6.430 -6.876 1.00 24.41 H new ATOM 0 HB2 HIS A 39 20.269 -7.853 -9.005 1.00 64.41 H new ATOM 0 HB3 HIS A 39 21.756 -7.580 -8.119 1.00 64.41 H new ATOM 0 HD2 HIS A 39 22.106 -9.202 -5.919 1.00 71.41 H new ATOM 0 HE1 HIS A 39 18.234 -10.936 -5.894 1.00 11.04 H new ATOM 0 HE2 HIS A 39 20.554 -11.007 -4.851 1.00 31.01 H new TER 614 HIS A 39