USER MOD reduce.3.24.130724 H: found=0, std=0, add=573, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 572 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 66 ASN : amide:sc= -0.314 K(o=0.49,f=-12!) USER MOD Set 1.2: A 70 THR OG1 : rot 180:sc= 0.801 USER MOD Set 2.1: A 10 TYR OH : rot -5:sc= 1.74 USER MOD Set 2.2: A 12 TYR OH : rot 180:sc= 0.846 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00228 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0932 K(o=-0.093,f=-3.2!) USER MOD Single : A 11 ASN : amide:sc= -0.765 K(o=-0.77,f=-3.8!) USER MOD Single : A 13 THR OG1 : rot -150:sc= 0 USER MOD Single : A 17 ASN :FLIP amide:sc= -2.71! F(o=-3.5,f=-2.7!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0586 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= -0.479 USER MOD Single : A 33 GLN :FLIP amide:sc= -0.2 F(o=-0.91,f=-0.2) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.00968 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.168 X(o=-0.17,f=-0.43) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -1.43 X(o=-1.4,f=-1.3) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0.108 USER MOD Single : A 74 SER OG : rot 180:sc=-0.00541 USER MOD Single : A 76 MET CE :methyl 167:sc= -0.0502 (180deg=-0.359) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.840 -1.766 -2.828 1.00 62.14 N ATOM 2 CA GLY A 1 2.361 -0.419 -2.684 1.00 72.30 C ATOM 3 C GLY A 1 1.681 0.569 -3.611 1.00 22.14 C ATOM 4 O GLY A 1 2.176 0.850 -4.704 1.00 61.32 O ATOM 0 H1 GLY A 1 2.337 -2.403 -2.173 1.00 62.14 H new ATOM 0 H2 GLY A 1 0.823 -1.770 -2.609 1.00 62.14 H new ATOM 0 H3 GLY A 1 1.985 -2.092 -3.805 1.00 62.14 H new ATOM 0 HA2 GLY A 1 2.233 -0.092 -1.652 1.00 72.30 H new ATOM 0 HA3 GLY A 1 3.432 -0.424 -2.886 1.00 72.30 H new ATOM 10 N THR A 2 0.541 1.096 -3.177 1.00 31.43 N ATOM 11 CA THR A 2 -0.210 2.055 -3.974 1.00 21.31 C ATOM 12 C THR A 2 -0.228 3.429 -3.313 1.00 71.43 C ATOM 13 O THR A 2 -0.002 3.569 -2.111 1.00 32.13 O ATOM 14 CB THR A 2 -1.662 1.588 -4.198 1.00 31.02 C ATOM 15 OG1 THR A 2 -2.093 0.788 -3.090 1.00 74.52 O ATOM 16 CG2 THR A 2 -1.779 0.786 -5.486 1.00 63.13 C ATOM 0 H THR A 2 0.118 0.874 -2.276 1.00 31.43 H new ATOM 0 HA THR A 2 0.295 2.125 -4.938 1.00 21.31 H new ATOM 0 HB THR A 2 -2.298 2.470 -4.279 1.00 31.02 H new ATOM 0 HG1 THR A 2 -3.017 0.496 -3.237 1.00 74.52 H new ATOM 0 HG21 THR A 2 -2.812 0.467 -5.623 1.00 63.13 H new ATOM 0 HG22 THR A 2 -1.475 1.406 -6.330 1.00 63.13 H new ATOM 0 HG23 THR A 2 -1.133 -0.090 -5.429 1.00 63.13 H new ATOM 24 N PRO A 3 -0.503 4.469 -4.113 1.00 22.24 N ATOM 25 CA PRO A 3 -0.558 5.851 -3.626 1.00 51.53 C ATOM 26 C PRO A 3 -1.762 6.100 -2.725 1.00 21.02 C ATOM 27 O PRO A 3 -2.757 5.376 -2.786 1.00 25.42 O ATOM 28 CB PRO A 3 -0.671 6.676 -4.911 1.00 52.33 C ATOM 29 CG PRO A 3 -1.288 5.750 -5.902 1.00 61.01 C ATOM 30 CD PRO A 3 -0.782 4.377 -5.556 1.00 71.24 C ATOM 0 HA PRO A 3 0.310 6.103 -3.017 1.00 51.53 H new ATOM 0 HB2 PRO A 3 -1.287 7.562 -4.760 1.00 52.33 H new ATOM 0 HB3 PRO A 3 0.307 7.021 -5.247 1.00 52.33 H new ATOM 0 HG2 PRO A 3 -2.376 5.790 -5.849 1.00 61.01 H new ATOM 0 HG3 PRO A 3 -1.008 6.024 -6.919 1.00 61.01 H new ATOM 0 HD2 PRO A 3 -1.524 3.609 -5.773 1.00 71.24 H new ATOM 0 HD3 PRO A 3 0.114 4.124 -6.123 1.00 71.24 H new ATOM 38 N SER A 4 -1.667 7.129 -1.889 1.00 53.30 N ATOM 39 CA SER A 4 -2.747 7.471 -0.970 1.00 1.23 C ATOM 40 C SER A 4 -2.781 8.973 -0.707 1.00 70.21 C ATOM 41 O SER A 4 -1.803 9.679 -0.953 1.00 72.45 O ATOM 42 CB SER A 4 -2.585 6.713 0.349 1.00 45.22 C ATOM 43 OG SER A 4 -1.219 6.606 0.709 1.00 21.10 O ATOM 0 H SER A 4 -0.853 7.741 -1.829 1.00 53.30 H new ATOM 0 HA SER A 4 -3.690 7.179 -1.433 1.00 1.23 H new ATOM 0 HB2 SER A 4 -3.133 7.228 1.138 1.00 45.22 H new ATOM 0 HB3 SER A 4 -3.019 5.718 0.256 1.00 45.22 H new ATOM 0 HG SER A 4 -1.141 6.119 1.556 1.00 21.10 H new ATOM 49 N ALA A 5 -3.913 9.454 -0.205 1.00 44.51 N ATOM 50 CA ALA A 5 -4.074 10.871 0.094 1.00 71.53 C ATOM 51 C ALA A 5 -3.013 11.349 1.079 1.00 64.50 C ATOM 52 O ALA A 5 -2.699 12.539 1.140 1.00 75.23 O ATOM 53 CB ALA A 5 -5.467 11.140 0.646 1.00 50.33 C ATOM 0 H ALA A 5 -4.732 8.883 0.003 1.00 44.51 H new ATOM 0 HA ALA A 5 -3.948 11.428 -0.834 1.00 71.53 H new ATOM 0 HB1 ALA A 5 -5.573 12.203 0.865 1.00 50.33 H new ATOM 0 HB2 ALA A 5 -6.214 10.845 -0.091 1.00 50.33 H new ATOM 0 HB3 ALA A 5 -5.613 10.565 1.560 1.00 50.33 H new ATOM 59 N ASP A 6 -2.464 10.416 1.849 1.00 73.12 N ATOM 60 CA ASP A 6 -1.436 10.741 2.831 1.00 73.34 C ATOM 61 C ASP A 6 -0.118 11.085 2.144 1.00 50.31 C ATOM 62 O ASP A 6 0.701 11.826 2.689 1.00 61.44 O ATOM 63 CB ASP A 6 -1.233 9.571 3.795 1.00 32.21 C ATOM 64 CG ASP A 6 -0.401 9.955 5.004 1.00 10.24 C ATOM 65 OD1 ASP A 6 -0.699 10.998 5.622 1.00 72.44 O ATOM 66 OD2 ASP A 6 0.548 9.212 5.328 1.00 60.32 O1- ATOM 0 H ASP A 6 -2.714 9.428 1.812 1.00 73.12 H new ATOM 0 HA ASP A 6 -1.769 11.612 3.395 1.00 73.34 H new ATOM 0 HB2 ASP A 6 -2.204 9.205 4.127 1.00 32.21 H new ATOM 0 HB3 ASP A 6 -0.746 8.750 3.268 1.00 32.21 H new ATOM 71 N GLN A 7 0.081 10.541 0.948 1.00 61.34 N ATOM 72 CA GLN A 7 1.301 10.789 0.190 1.00 33.32 C ATOM 73 C GLN A 7 1.316 12.209 -0.366 1.00 30.12 C ATOM 74 O GLN A 7 2.381 12.794 -0.575 1.00 65.14 O ATOM 75 CB GLN A 7 1.431 9.780 -0.951 1.00 3.44 C ATOM 76 CG GLN A 7 1.994 8.436 -0.515 1.00 3.33 C ATOM 77 CD GLN A 7 3.484 8.491 -0.238 1.00 3.22 C ATOM 78 OE1 GLN A 7 4.281 8.800 -1.124 1.00 64.11 O ATOM 79 NE2 GLN A 7 3.869 8.190 0.996 1.00 43.14 N ATOM 0 H GLN A 7 -0.587 9.926 0.483 1.00 61.34 H new ATOM 0 HA GLN A 7 2.149 10.674 0.865 1.00 33.32 H new ATOM 0 HB2 GLN A 7 0.450 9.625 -1.401 1.00 3.44 H new ATOM 0 HB3 GLN A 7 2.074 10.200 -1.725 1.00 3.44 H new ATOM 0 HG2 GLN A 7 1.473 8.102 0.382 1.00 3.33 H new ATOM 0 HG3 GLN A 7 1.799 7.696 -1.291 1.00 3.33 H new ATOM 0 HE21 GLN A 7 3.175 7.939 1.700 1.00 43.14 H new ATOM 0 HE22 GLN A 7 4.859 8.209 1.240 1.00 43.14 H new ATOM 88 N VAL A 8 0.131 12.758 -0.606 1.00 11.23 N ATOM 89 CA VAL A 8 0.008 14.110 -1.139 1.00 70.32 C ATOM 90 C VAL A 8 -0.189 15.125 -0.019 1.00 51.41 C ATOM 91 O VAL A 8 -0.728 16.210 -0.239 1.00 2.43 O ATOM 92 CB VAL A 8 -1.167 14.219 -2.129 1.00 23.21 C ATOM 93 CG1 VAL A 8 -0.904 13.372 -3.364 1.00 70.42 C ATOM 94 CG2 VAL A 8 -2.469 13.808 -1.457 1.00 21.21 C ATOM 0 H VAL A 8 -0.759 12.288 -0.440 1.00 11.23 H new ATOM 0 HA VAL A 8 0.937 14.329 -1.665 1.00 70.32 H new ATOM 0 HB VAL A 8 -1.260 15.258 -2.444 1.00 23.21 H new ATOM 0 HG11 VAL A 8 -1.745 13.461 -4.052 1.00 70.42 H new ATOM 0 HG12 VAL A 8 0.006 13.718 -3.855 1.00 70.42 H new ATOM 0 HG13 VAL A 8 -0.784 12.329 -3.071 1.00 70.42 H new ATOM 0 HG21 VAL A 8 -3.289 13.891 -2.171 1.00 21.21 H new ATOM 0 HG22 VAL A 8 -2.391 12.777 -1.112 1.00 21.21 H new ATOM 0 HG23 VAL A 8 -2.661 14.461 -0.606 1.00 21.21 H new ATOM 104 N ARG A 9 0.249 14.766 1.183 1.00 23.24 N ATOM 105 CA ARG A 9 0.121 15.646 2.338 1.00 13.23 C ATOM 106 C ARG A 9 1.167 16.756 2.295 1.00 52.15 C ATOM 107 O ARG A 9 1.950 16.849 1.350 1.00 24.40 O ATOM 108 CB ARG A 9 0.264 14.845 3.634 1.00 64.10 C ATOM 109 CG ARG A 9 -0.989 14.072 4.013 1.00 33.12 C ATOM 110 CD ARG A 9 -1.974 14.947 4.774 1.00 30.54 C ATOM 111 NE ARG A 9 -1.723 14.928 6.212 1.00 63.31 N ATOM 112 CZ ARG A 9 -2.569 15.418 7.113 1.00 44.51 C ATOM 113 NH1 ARG A 9 -3.713 15.963 6.723 1.00 13.12 N1+ ATOM 114 NH2 ARG A 9 -2.270 15.366 8.405 1.00 52.12 N ATOM 0 H ARG A 9 0.696 13.871 1.382 1.00 23.24 H new ATOM 0 HA ARG A 9 -0.868 16.102 2.308 1.00 13.23 H new ATOM 0 HB2 ARG A 9 1.094 14.146 3.530 1.00 64.10 H new ATOM 0 HB3 ARG A 9 0.520 15.526 4.446 1.00 64.10 H new ATOM 0 HG2 ARG A 9 -1.465 13.684 3.112 1.00 33.12 H new ATOM 0 HG3 ARG A 9 -0.716 13.212 4.625 1.00 33.12 H new ATOM 0 HD2 ARG A 9 -1.907 15.971 4.408 1.00 30.54 H new ATOM 0 HD3 ARG A 9 -2.990 14.604 4.579 1.00 30.54 H new ATOM 0 HE ARG A 9 -0.851 14.516 6.544 1.00 63.31 H new ATOM 0 HH11 ARG A 9 -3.945 16.007 5.731 1.00 13.12 H new ATOM 0 HH12 ARG A 9 -4.361 16.339 7.415 1.00 13.12 H new ATOM 0 HH21 ARG A 9 -1.390 14.950 8.708 1.00 52.12 H new ATOM 0 HH22 ARG A 9 -2.920 15.743 9.095 1.00 52.12 H new ATOM 128 N TYR A 10 1.174 17.595 3.325 1.00 14.33 N ATOM 129 CA TYR A 10 2.121 18.701 3.403 1.00 71.55 C ATOM 130 C TYR A 10 2.540 18.957 4.847 1.00 52.43 C ATOM 131 O TYR A 10 1.866 18.534 5.785 1.00 74.35 O ATOM 132 CB TYR A 10 1.508 19.968 2.806 1.00 34.44 C ATOM 133 CG TYR A 10 0.438 20.591 3.674 1.00 40.24 C ATOM 134 CD1 TYR A 10 0.769 21.489 4.681 1.00 21.35 C ATOM 135 CD2 TYR A 10 -0.904 20.280 3.488 1.00 40.41 C ATOM 136 CE1 TYR A 10 -0.206 22.060 5.477 1.00 1.11 C ATOM 137 CE2 TYR A 10 -1.884 20.848 4.278 1.00 61.22 C ATOM 138 CZ TYR A 10 -1.531 21.736 5.271 1.00 2.14 C ATOM 139 OH TYR A 10 -2.504 22.303 6.062 1.00 11.10 O ATOM 0 H TYR A 10 0.535 17.530 4.117 1.00 14.33 H new ATOM 0 HA TYR A 10 3.007 18.429 2.829 1.00 71.55 H new ATOM 0 HB2 TYR A 10 2.299 20.699 2.638 1.00 34.44 H new ATOM 0 HB3 TYR A 10 1.081 19.730 1.832 1.00 34.44 H new ATOM 0 HD1 TYR A 10 1.805 21.745 4.845 1.00 21.35 H new ATOM 0 HD2 TYR A 10 -1.185 19.583 2.713 1.00 40.41 H new ATOM 0 HE1 TYR A 10 0.068 22.756 6.256 1.00 1.11 H new ATOM 0 HE2 TYR A 10 -2.922 20.597 4.118 1.00 61.22 H new ATOM 0 HH TYR A 10 -2.082 22.842 6.764 1.00 11.10 H new ATOM 149 N ASN A 11 3.658 19.655 5.018 1.00 42.23 N ATOM 150 CA ASN A 11 4.169 19.969 6.347 1.00 42.31 C ATOM 151 C ASN A 11 4.266 21.477 6.551 1.00 20.03 C ATOM 152 O ASN A 11 4.602 22.220 5.626 1.00 44.41 O ATOM 153 CB ASN A 11 5.542 19.326 6.553 1.00 13.35 C ATOM 154 CG ASN A 11 6.644 20.067 5.817 1.00 32.15 C ATOM 155 OD1 ASN A 11 6.450 20.533 4.695 1.00 50.24 O ATOM 156 ND2 ASN A 11 7.807 20.175 6.448 1.00 62.24 N ATOM 0 H ASN A 11 4.228 20.014 4.252 1.00 42.23 H new ATOM 0 HA ASN A 11 3.472 19.565 7.081 1.00 42.31 H new ATOM 0 HB2 ASN A 11 5.773 19.302 7.618 1.00 13.35 H new ATOM 0 HB3 ASN A 11 5.511 18.292 6.210 1.00 13.35 H new ATOM 0 HD21 ASN A 11 8.586 20.660 6.003 1.00 62.24 H new ATOM 0 HD22 ASN A 11 7.922 19.773 7.378 1.00 62.24 H new ATOM 163 N TYR A 12 3.969 21.925 7.765 1.00 45.02 N ATOM 164 CA TYR A 12 4.021 23.346 8.090 1.00 72.31 C ATOM 165 C TYR A 12 5.459 23.801 8.319 1.00 31.24 C ATOM 166 O TYR A 12 6.097 23.416 9.299 1.00 51.10 O ATOM 167 CB TYR A 12 3.178 23.636 9.333 1.00 11.32 C ATOM 168 CG TYR A 12 1.688 23.606 9.076 1.00 4.11 C ATOM 169 CD1 TYR A 12 1.075 24.594 8.315 1.00 5.04 C ATOM 170 CD2 TYR A 12 0.896 22.589 9.593 1.00 12.20 C ATOM 171 CE1 TYR A 12 -0.286 24.570 8.078 1.00 33.01 C ATOM 172 CE2 TYR A 12 -0.466 22.557 9.358 1.00 33.51 C ATOM 173 CZ TYR A 12 -1.052 23.548 8.602 1.00 53.13 C ATOM 174 OH TYR A 12 -2.407 23.522 8.367 1.00 31.24 O ATOM 0 H TYR A 12 3.690 21.325 8.541 1.00 45.02 H new ATOM 0 HA TYR A 12 3.615 23.902 7.245 1.00 72.31 H new ATOM 0 HB2 TYR A 12 3.420 22.905 10.104 1.00 11.32 H new ATOM 0 HB3 TYR A 12 3.451 24.615 9.726 1.00 11.32 H new ATOM 0 HD1 TYR A 12 1.672 25.394 7.902 1.00 5.04 H new ATOM 0 HD2 TYR A 12 1.351 21.811 10.188 1.00 12.20 H new ATOM 0 HE1 TYR A 12 -0.748 25.346 7.486 1.00 33.01 H new ATOM 0 HE2 TYR A 12 -1.068 21.758 9.766 1.00 33.51 H new ATOM 0 HH TYR A 12 -2.800 22.738 8.804 1.00 31.24 H new ATOM 184 N THR A 13 5.965 24.625 7.406 1.00 52.44 N ATOM 185 CA THR A 13 7.327 25.132 7.506 1.00 21.44 C ATOM 186 C THR A 13 7.340 26.654 7.597 1.00 1.51 C ATOM 187 O THR A 13 6.322 27.307 7.372 1.00 61.40 O ATOM 188 CB THR A 13 8.181 24.693 6.302 1.00 0.51 C ATOM 189 OG1 THR A 13 7.796 25.429 5.135 1.00 12.51 O ATOM 190 CG2 THR A 13 8.022 23.202 6.043 1.00 33.31 C ATOM 0 H THR A 13 5.451 24.955 6.589 1.00 52.44 H new ATOM 0 HA THR A 13 7.755 24.712 8.416 1.00 21.44 H new ATOM 0 HB THR A 13 9.227 24.897 6.531 1.00 0.51 H new ATOM 0 HG1 THR A 13 7.948 24.880 4.337 1.00 12.51 H new ATOM 0 HG21 THR A 13 8.634 22.914 5.188 1.00 33.31 H new ATOM 0 HG22 THR A 13 8.342 22.644 6.923 1.00 33.31 H new ATOM 0 HG23 THR A 13 6.976 22.979 5.832 1.00 33.31 H new ATOM 198 N GLU A 14 8.502 27.213 7.925 1.00 33.12 N ATOM 199 CA GLU A 14 8.645 28.660 8.044 1.00 45.32 C ATOM 200 C GLU A 14 9.176 29.262 6.746 1.00 72.14 C ATOM 201 O GLU A 14 9.916 28.615 6.005 1.00 2.41 O ATOM 202 CB GLU A 14 9.586 29.007 9.200 1.00 43.44 C ATOM 203 CG GLU A 14 8.956 29.911 10.246 1.00 35.42 C ATOM 204 CD GLU A 14 9.959 30.411 11.267 1.00 64.44 C ATOM 205 OE1 GLU A 14 10.568 31.473 11.028 1.00 31.43 O1- ATOM 206 OE2 GLU A 14 10.135 29.738 12.306 1.00 12.22 O ATOM 0 H GLU A 14 9.356 26.687 8.113 1.00 33.12 H new ATOM 0 HA GLU A 14 7.660 29.082 8.245 1.00 45.32 H new ATOM 0 HB2 GLU A 14 9.915 28.085 9.679 1.00 43.44 H new ATOM 0 HB3 GLU A 14 10.476 29.493 8.800 1.00 43.44 H new ATOM 0 HG2 GLU A 14 8.492 30.764 9.751 1.00 35.42 H new ATOM 0 HG3 GLU A 14 8.162 29.368 10.758 1.00 35.42 H new ATOM 213 N LEU A 15 8.789 30.503 6.476 1.00 31.01 N ATOM 214 CA LEU A 15 9.224 31.196 5.268 1.00 75.52 C ATOM 215 C LEU A 15 10.062 32.422 5.613 1.00 52.53 C ATOM 216 O LEU A 15 9.989 32.963 6.716 1.00 52.44 O ATOM 217 CB LEU A 15 8.012 31.610 4.430 1.00 45.14 C ATOM 218 CG LEU A 15 7.420 30.529 3.525 1.00 61.13 C ATOM 219 CD1 LEU A 15 5.970 30.847 3.192 1.00 24.13 C ATOM 220 CD2 LEU A 15 8.243 30.389 2.252 1.00 34.00 C ATOM 0 H LEU A 15 8.174 31.051 7.078 1.00 31.01 H new ATOM 0 HA LEU A 15 9.842 30.510 4.688 1.00 75.52 H new ATOM 0 HB2 LEU A 15 7.230 31.958 5.105 1.00 45.14 H new ATOM 0 HB3 LEU A 15 8.298 32.459 3.809 1.00 45.14 H new ATOM 0 HG LEU A 15 7.449 29.579 4.059 1.00 61.13 H new ATOM 0 HD11 LEU A 15 5.565 30.067 2.547 1.00 24.13 H new ATOM 0 HD12 LEU A 15 5.388 30.896 4.112 1.00 24.13 H new ATOM 0 HD13 LEU A 15 5.917 31.807 2.678 1.00 24.13 H new ATOM 0 HD21 LEU A 15 7.807 29.615 1.620 1.00 34.00 H new ATOM 0 HD22 LEU A 15 8.246 31.337 1.715 1.00 34.00 H new ATOM 0 HD23 LEU A 15 9.266 30.114 2.509 1.00 34.00 H new ATOM 232 N PRO A 16 10.876 32.873 4.648 1.00 52.33 N ATOM 233 CA PRO A 16 11.741 34.042 4.825 1.00 73.22 C ATOM 234 C PRO A 16 10.950 35.344 4.901 1.00 42.24 C ATOM 235 O PRO A 16 11.505 36.405 5.183 1.00 30.55 O ATOM 236 CB PRO A 16 12.623 34.026 3.573 1.00 54.14 C ATOM 237 CG PRO A 16 11.816 33.300 2.553 1.00 53.42 C ATOM 238 CD PRO A 16 11.015 32.278 3.308 1.00 70.53 C ATOM 0 HA PRO A 16 12.301 33.995 5.759 1.00 73.22 H new ATOM 0 HB2 PRO A 16 12.861 35.037 3.243 1.00 54.14 H new ATOM 0 HB3 PRO A 16 13.570 33.521 3.762 1.00 54.14 H new ATOM 0 HG2 PRO A 16 11.163 33.985 2.012 1.00 53.42 H new ATOM 0 HG3 PRO A 16 12.460 32.823 1.814 1.00 53.42 H new ATOM 0 HD2 PRO A 16 10.045 32.105 2.843 1.00 70.53 H new ATOM 0 HD3 PRO A 16 11.526 31.316 3.347 1.00 70.53 H new ATOM 246 N ASN A 17 9.648 35.254 4.648 1.00 3.13 N ATOM 247 CA ASN A 17 8.780 36.426 4.688 1.00 21.43 C ATOM 248 C ASN A 17 8.099 36.552 6.048 1.00 30.55 C ATOM 249 O ASN A 17 7.350 37.498 6.293 1.00 12.42 O ATOM 250 CB ASN A 17 7.724 36.342 3.583 1.00 30.03 C ATOM 251 CG ASN A 17 7.321 34.912 3.275 1.00 50.24 C ATOM 252 OD1 ASN A 17 6.279 34.435 3.945 1.00 12.44 O flip ATOM 253 ND2 ASN A 17 7.942 34.246 2.447 1.00 24.23 N flip ATOM 0 H ASN A 17 9.171 34.383 4.413 1.00 3.13 H new ATOM 0 HA ASN A 17 9.397 37.310 4.526 1.00 21.43 H new ATOM 0 HB2 ASN A 17 6.842 36.908 3.883 1.00 30.03 H new ATOM 0 HB3 ASN A 17 8.111 36.810 2.678 1.00 30.03 H new ATOM 0 HD21 ASN A 17 8.737 34.655 1.956 1.00 24.23 H new ATOM 0 HD22 ASN A 17 7.662 33.285 2.252 1.00 24.23 H new ATOM 260 N GLY A 18 8.366 35.593 6.928 1.00 75.24 N ATOM 261 CA GLY A 18 7.772 35.616 8.253 1.00 63.13 C ATOM 262 C GLY A 18 6.607 34.655 8.382 1.00 23.55 C ATOM 263 O GLY A 18 6.297 34.191 9.479 1.00 61.41 O ATOM 0 H GLY A 18 8.983 34.801 6.748 1.00 75.24 H new ATOM 0 HA2 GLY A 18 8.531 35.363 8.993 1.00 63.13 H new ATOM 0 HA3 GLY A 18 7.432 36.627 8.478 1.00 63.13 H new ATOM 267 N GLU A 19 5.960 34.357 7.260 1.00 64.42 N ATOM 268 CA GLU A 19 4.820 33.447 7.255 1.00 70.10 C ATOM 269 C GLU A 19 5.285 31.992 7.271 1.00 45.33 C ATOM 270 O GLU A 19 6.484 31.713 7.329 1.00 50.13 O ATOM 271 CB GLU A 19 3.943 33.699 6.027 1.00 2.11 C ATOM 272 CG GLU A 19 3.565 35.159 5.840 1.00 53.05 C ATOM 273 CD GLU A 19 2.732 35.698 6.987 1.00 73.31 C ATOM 274 OE1 GLU A 19 1.847 34.965 7.473 1.00 52.10 O1- ATOM 275 OE2 GLU A 19 2.967 36.853 7.399 1.00 64.10 O ATOM 0 H GLU A 19 6.205 34.732 6.344 1.00 64.42 H new ATOM 0 HA GLU A 19 4.235 33.634 8.155 1.00 70.10 H new ATOM 0 HB2 GLU A 19 4.469 33.351 5.138 1.00 2.11 H new ATOM 0 HB3 GLU A 19 3.033 33.105 6.112 1.00 2.11 H new ATOM 0 HG2 GLU A 19 4.472 35.756 5.743 1.00 53.05 H new ATOM 0 HG3 GLU A 19 3.009 35.270 4.909 1.00 53.05 H new ATOM 282 N TYR A 20 4.329 31.071 7.218 1.00 61.53 N ATOM 283 CA TYR A 20 4.640 29.648 7.230 1.00 34.14 C ATOM 284 C TYR A 20 4.677 29.086 5.810 1.00 55.31 C ATOM 285 O TYR A 20 5.737 28.726 5.300 1.00 31.44 O ATOM 286 CB TYR A 20 3.608 28.885 8.063 1.00 60.13 C ATOM 287 CG TYR A 20 4.054 28.623 9.485 1.00 60.13 C ATOM 288 CD1 TYR A 20 3.838 29.560 10.487 1.00 0.13 C ATOM 289 CD2 TYR A 20 4.691 27.435 9.825 1.00 15.40 C ATOM 290 CE1 TYR A 20 4.245 29.325 11.787 1.00 4.43 C ATOM 291 CE2 TYR A 20 5.098 27.190 11.122 1.00 61.50 C ATOM 292 CZ TYR A 20 4.875 28.138 12.098 1.00 52.13 C ATOM 293 OH TYR A 20 5.280 27.898 13.392 1.00 70.22 O ATOM 0 H TYR A 20 3.333 31.285 7.166 1.00 61.53 H new ATOM 0 HA TYR A 20 5.625 29.522 7.679 1.00 34.14 H new ATOM 0 HB2 TYR A 20 2.677 29.452 8.081 1.00 60.13 H new ATOM 0 HB3 TYR A 20 3.393 27.933 7.577 1.00 60.13 H new ATOM 0 HD1 TYR A 20 3.343 30.489 10.246 1.00 0.13 H new ATOM 0 HD2 TYR A 20 4.871 26.691 9.063 1.00 15.40 H new ATOM 0 HE1 TYR A 20 4.071 30.065 12.554 1.00 4.43 H new ATOM 0 HE2 TYR A 20 5.589 26.260 11.370 1.00 61.50 H new ATOM 0 HH TYR A 20 5.706 27.017 13.443 1.00 70.22 H new ATOM 303 N CYS A 21 3.510 29.016 5.179 1.00 45.41 N ATOM 304 CA CYS A 21 3.405 28.501 3.820 1.00 22.34 C ATOM 305 C CYS A 21 1.978 28.636 3.294 1.00 21.40 C ATOM 306 O CYS A 21 1.020 28.652 4.068 1.00 34.13 O ATOM 307 CB CYS A 21 3.841 27.035 3.774 1.00 14.31 C ATOM 308 SG CYS A 21 2.674 25.887 4.572 1.00 72.04 S ATOM 0 H CYS A 21 2.623 29.310 5.588 1.00 45.41 H new ATOM 0 HA CYS A 21 4.064 29.090 3.183 1.00 22.34 H new ATOM 0 HB2 CYS A 21 3.971 26.738 2.733 1.00 14.31 H new ATOM 0 HB3 CYS A 21 4.814 26.941 4.257 1.00 14.31 H new ATOM 313 N TYR A 22 1.847 28.731 1.977 1.00 73.41 N ATOM 314 CA TYR A 22 0.539 28.868 1.347 1.00 25.14 C ATOM 315 C TYR A 22 -0.110 27.502 1.140 1.00 21.32 C ATOM 316 O TYR A 22 0.442 26.635 0.462 1.00 14.24 O ATOM 317 CB TYR A 22 0.667 29.593 0.006 1.00 71.24 C ATOM 318 CG TYR A 22 0.778 31.095 0.139 1.00 53.20 C ATOM 319 CD1 TYR A 22 -0.100 31.808 0.944 1.00 71.22 C ATOM 320 CD2 TYR A 22 1.763 31.801 -0.541 1.00 33.03 C ATOM 321 CE1 TYR A 22 -0.004 33.180 1.069 1.00 43.51 C ATOM 322 CE2 TYR A 22 1.869 33.172 -0.421 1.00 75.54 C ATOM 323 CZ TYR A 22 0.983 33.859 0.383 1.00 12.31 C ATOM 324 OH TYR A 22 1.086 35.226 0.503 1.00 10.53 O ATOM 0 H TYR A 22 2.630 28.716 1.324 1.00 73.41 H new ATOM 0 HA TYR A 22 -0.096 29.456 2.010 1.00 25.14 H new ATOM 0 HB2 TYR A 22 1.545 29.217 -0.519 1.00 71.24 H new ATOM 0 HB3 TYR A 22 -0.199 29.354 -0.611 1.00 71.24 H new ATOM 0 HD1 TYR A 22 -0.873 31.280 1.483 1.00 71.22 H new ATOM 0 HD2 TYR A 22 2.457 31.268 -1.174 1.00 33.03 H new ATOM 0 HE1 TYR A 22 -0.696 33.718 1.699 1.00 43.51 H new ATOM 0 HE2 TYR A 22 2.642 33.705 -0.954 1.00 75.54 H new ATOM 0 HH TYR A 22 1.833 35.547 -0.044 1.00 10.53 H new ATOM 334 N THR A 23 -1.289 27.319 1.728 1.00 31.22 N ATOM 335 CA THR A 23 -2.015 26.061 1.611 1.00 12.23 C ATOM 336 C THR A 23 -2.113 25.618 0.154 1.00 3.11 C ATOM 337 O THR A 23 -1.934 26.407 -0.773 1.00 50.51 O ATOM 338 CB THR A 23 -3.434 26.173 2.198 1.00 70.34 C ATOM 339 OG1 THR A 23 -3.871 27.536 2.163 1.00 51.01 O ATOM 340 CG2 THR A 23 -3.469 25.660 3.629 1.00 42.22 C ATOM 0 H THR A 23 -1.761 28.027 2.290 1.00 31.22 H new ATOM 0 HA THR A 23 -1.454 25.318 2.178 1.00 12.23 H new ATOM 0 HB THR A 23 -4.104 25.561 1.594 1.00 70.34 H new ATOM 0 HG1 THR A 23 -4.775 27.599 2.536 1.00 51.01 H new ATOM 0 HG21 THR A 23 -4.481 25.749 4.023 1.00 42.22 H new ATOM 0 HG22 THR A 23 -3.163 24.614 3.648 1.00 42.22 H new ATOM 0 HG23 THR A 23 -2.788 26.249 4.243 1.00 42.22 H new ATOM 348 N PRO A 24 -2.403 24.325 -0.053 1.00 10.51 N ATOM 349 CA PRO A 24 -2.533 23.748 -1.394 1.00 1.33 C ATOM 350 C PRO A 24 -3.777 24.246 -2.121 1.00 0.42 C ATOM 351 O PRO A 24 -4.752 24.660 -1.492 1.00 21.20 O ATOM 352 CB PRO A 24 -2.636 22.245 -1.126 1.00 42.41 C ATOM 353 CG PRO A 24 -3.179 22.144 0.258 1.00 13.41 C ATOM 354 CD PRO A 24 -2.628 23.327 1.006 1.00 22.44 C ATOM 0 HA PRO A 24 -1.698 24.023 -2.038 1.00 1.33 H new ATOM 0 HB2 PRO A 24 -3.294 21.759 -1.846 1.00 42.41 H new ATOM 0 HB3 PRO A 24 -1.663 21.761 -1.206 1.00 42.41 H new ATOM 0 HG2 PRO A 24 -4.269 22.159 0.252 1.00 13.41 H new ATOM 0 HG3 PRO A 24 -2.876 21.209 0.729 1.00 13.41 H new ATOM 0 HD2 PRO A 24 -3.329 23.690 1.757 1.00 22.44 H new ATOM 0 HD3 PRO A 24 -1.703 23.078 1.527 1.00 22.44 H new ATOM 362 N ARG A 25 -3.738 24.202 -3.449 1.00 41.50 N ATOM 363 CA ARG A 25 -4.863 24.651 -4.261 1.00 11.30 C ATOM 364 C ARG A 25 -5.097 26.148 -4.089 1.00 42.24 C ATOM 365 O ARG A 25 -6.188 26.652 -4.360 1.00 30.50 O ATOM 366 CB ARG A 25 -6.130 23.880 -3.886 1.00 71.35 C ATOM 367 CG ARG A 25 -5.906 22.384 -3.716 1.00 24.20 C ATOM 368 CD ARG A 25 -7.209 21.610 -3.826 1.00 13.12 C ATOM 369 NE ARG A 25 -7.594 21.004 -2.554 1.00 61.42 N ATOM 370 CZ ARG A 25 -8.210 21.667 -1.580 1.00 63.21 C ATOM 371 NH1 ARG A 25 -8.509 22.949 -1.733 1.00 60.40 N1+ ATOM 372 NH2 ARG A 25 -8.528 21.046 -0.451 1.00 31.52 N ATOM 0 H ARG A 25 -2.940 23.860 -3.985 1.00 41.50 H new ATOM 0 HA ARG A 25 -4.623 24.457 -5.306 1.00 11.30 H new ATOM 0 HB2 ARG A 25 -6.531 24.287 -2.958 1.00 71.35 H new ATOM 0 HB3 ARG A 25 -6.884 24.041 -4.656 1.00 71.35 H new ATOM 0 HG2 ARG A 25 -5.207 22.031 -4.474 1.00 24.20 H new ATOM 0 HG3 ARG A 25 -5.448 22.191 -2.746 1.00 24.20 H new ATOM 0 HD2 ARG A 25 -8.001 22.279 -4.163 1.00 13.12 H new ATOM 0 HD3 ARG A 25 -7.106 20.832 -4.582 1.00 13.12 H new ATOM 0 HE ARG A 25 -7.378 20.018 -2.405 1.00 61.42 H new ATOM 0 HH11 ARG A 25 -8.267 23.429 -2.600 1.00 60.40 H new ATOM 0 HH12 ARG A 25 -8.982 23.455 -0.984 1.00 60.40 H new ATOM 0 HH21 ARG A 25 -8.300 20.059 -0.330 1.00 31.52 H new ATOM 0 HH22 ARG A 25 -9.001 21.556 0.296 1.00 31.52 H new ATOM 386 N ARG A 26 -4.065 26.854 -3.635 1.00 23.54 N ATOM 387 CA ARG A 26 -4.159 28.294 -3.424 1.00 14.21 C ATOM 388 C ARG A 26 -3.281 29.046 -4.419 1.00 22.51 C ATOM 389 O ARG A 26 -2.225 28.560 -4.821 1.00 34.12 O ATOM 390 CB ARG A 26 -3.750 28.649 -1.995 1.00 32.13 C ATOM 391 CG ARG A 26 -4.719 29.589 -1.298 1.00 14.42 C ATOM 392 CD ARG A 26 -3.990 30.735 -0.612 1.00 12.23 C ATOM 393 NE ARG A 26 -4.884 31.527 0.227 1.00 53.14 N ATOM 394 CZ ARG A 26 -5.685 32.477 -0.245 1.00 71.13 C ATOM 395 NH1 ARG A 26 -5.704 32.747 -1.543 1.00 44.20 N1+ ATOM 396 NH2 ARG A 26 -6.469 33.156 0.582 1.00 33.14 N ATOM 0 H ARG A 26 -3.156 26.452 -3.407 1.00 23.54 H new ATOM 0 HA ARG A 26 -5.195 28.593 -3.582 1.00 14.21 H new ATOM 0 HB2 ARG A 26 -3.665 27.732 -1.412 1.00 32.13 H new ATOM 0 HB3 ARG A 26 -2.762 29.108 -2.013 1.00 32.13 H new ATOM 0 HG2 ARG A 26 -5.425 29.989 -2.025 1.00 14.42 H new ATOM 0 HG3 ARG A 26 -5.300 29.034 -0.562 1.00 14.42 H new ATOM 0 HD2 ARG A 26 -3.179 30.336 -0.002 1.00 12.23 H new ATOM 0 HD3 ARG A 26 -3.535 31.378 -1.365 1.00 12.23 H new ATOM 0 HE ARG A 26 -4.895 31.341 1.230 1.00 53.14 H new ATOM 0 HH11 ARG A 26 -5.103 32.225 -2.181 1.00 44.20 H new ATOM 0 HH12 ARG A 26 -6.319 33.476 -1.903 1.00 44.20 H new ATOM 0 HH21 ARG A 26 -6.457 32.949 1.581 1.00 33.14 H new ATOM 0 HH22 ARG A 26 -7.083 33.885 0.219 1.00 33.14 H new ATOM 410 N ARG A 27 -3.725 30.236 -4.811 1.00 50.31 N ATOM 411 CA ARG A 27 -2.980 31.056 -5.759 1.00 40.43 C ATOM 412 C ARG A 27 -1.655 31.513 -5.158 1.00 64.30 C ATOM 413 O ARG A 27 -1.629 32.188 -4.127 1.00 33.14 O ATOM 414 CB ARG A 27 -3.810 32.271 -6.177 1.00 5.30 C ATOM 415 CG ARG A 27 -3.037 33.278 -7.014 1.00 61.13 C ATOM 416 CD ARG A 27 -3.962 34.314 -7.634 1.00 24.42 C ATOM 417 NE ARG A 27 -4.238 35.417 -6.719 1.00 40.41 N ATOM 418 CZ ARG A 27 -3.345 36.345 -6.395 1.00 44.13 C ATOM 419 NH1 ARG A 27 -2.124 36.302 -6.909 1.00 21.21 N1+ ATOM 420 NH2 ARG A 27 -3.672 37.319 -5.554 1.00 21.32 N ATOM 0 H ARG A 27 -4.597 30.654 -4.487 1.00 50.31 H new ATOM 0 HA ARG A 27 -2.769 30.449 -6.639 1.00 40.43 H new ATOM 0 HB2 ARG A 27 -4.677 31.931 -6.743 1.00 5.30 H new ATOM 0 HB3 ARG A 27 -4.187 32.768 -5.283 1.00 5.30 H new ATOM 0 HG2 ARG A 27 -2.295 33.778 -6.391 1.00 61.13 H new ATOM 0 HG3 ARG A 27 -2.493 32.757 -7.802 1.00 61.13 H new ATOM 0 HD2 ARG A 27 -3.510 34.704 -8.546 1.00 24.42 H new ATOM 0 HD3 ARG A 27 -4.899 33.838 -7.921 1.00 24.42 H new ATOM 0 HE ARG A 27 -5.168 35.479 -6.305 1.00 40.41 H new ATOM 0 HH11 ARG A 27 -1.869 35.555 -7.555 1.00 21.21 H new ATOM 0 HH12 ARG A 27 -1.440 37.016 -6.659 1.00 21.21 H new ATOM 0 HH21 ARG A 27 -4.610 37.355 -5.156 1.00 21.32 H new ATOM 0 HH22 ARG A 27 -2.985 38.031 -5.306 1.00 21.32 H new ATOM 434 N CYS A 28 -0.557 31.142 -5.808 1.00 43.33 N ATOM 435 CA CYS A 28 0.772 31.514 -5.339 1.00 31.31 C ATOM 436 C CYS A 28 1.613 32.082 -6.480 1.00 63.13 C ATOM 437 O CYS A 28 1.259 31.952 -7.652 1.00 50.44 O ATOM 438 CB CYS A 28 1.476 30.302 -4.725 1.00 52.41 C ATOM 439 SG CYS A 28 1.544 28.849 -5.822 1.00 5.44 S ATOM 0 H CYS A 28 -0.562 30.584 -6.662 1.00 43.33 H new ATOM 0 HA CYS A 28 0.659 32.285 -4.577 1.00 31.31 H new ATOM 0 HB2 CYS A 28 2.492 30.585 -4.451 1.00 52.41 H new ATOM 0 HB3 CYS A 28 0.963 30.025 -3.804 1.00 52.41 H new ATOM 444 N THR A 29 2.729 32.711 -6.127 1.00 73.01 N ATOM 445 CA THR A 29 3.621 33.299 -7.119 1.00 32.12 C ATOM 446 C THR A 29 4.975 32.598 -7.126 1.00 33.55 C ATOM 447 O THR A 29 5.687 32.614 -8.130 1.00 51.13 O ATOM 448 CB THR A 29 3.836 34.802 -6.861 1.00 20.25 C ATOM 449 OG1 THR A 29 4.788 35.328 -7.792 1.00 30.25 O ATOM 450 CG2 THR A 29 4.321 35.043 -5.440 1.00 44.55 C ATOM 0 H THR A 29 3.037 32.827 -5.162 1.00 73.01 H new ATOM 0 HA THR A 29 3.142 33.169 -8.090 1.00 32.12 H new ATOM 0 HB THR A 29 2.881 35.311 -6.993 1.00 20.25 H new ATOM 0 HG1 THR A 29 4.918 36.284 -7.622 1.00 30.25 H new ATOM 0 HG21 THR A 29 4.466 36.112 -5.281 1.00 44.55 H new ATOM 0 HG22 THR A 29 3.580 34.668 -4.734 1.00 44.55 H new ATOM 0 HG23 THR A 29 5.266 34.522 -5.285 1.00 44.55 H new ATOM 458 N SER A 30 5.323 31.983 -6.000 1.00 63.54 N ATOM 459 CA SER A 30 6.594 31.278 -5.878 1.00 12.44 C ATOM 460 C SER A 30 6.393 29.903 -5.247 1.00 32.23 C ATOM 461 O SER A 30 5.600 29.743 -4.320 1.00 42.24 O ATOM 462 CB SER A 30 7.575 32.098 -5.038 1.00 1.42 C ATOM 463 OG SER A 30 7.365 33.487 -5.219 1.00 24.25 O ATOM 0 H SER A 30 4.744 31.959 -5.161 1.00 63.54 H new ATOM 0 HA SER A 30 7.006 31.143 -6.878 1.00 12.44 H new ATOM 0 HB2 SER A 30 7.457 31.844 -3.985 1.00 1.42 H new ATOM 0 HB3 SER A 30 8.598 31.843 -5.315 1.00 1.42 H new ATOM 0 HG SER A 30 8.003 33.989 -4.670 1.00 24.25 H new ATOM 469 N ALA A 31 7.119 28.914 -5.757 1.00 62.45 N ATOM 470 CA ALA A 31 7.022 27.553 -5.246 1.00 32.30 C ATOM 471 C ALA A 31 7.488 27.479 -3.795 1.00 10.12 C ATOM 472 O ALA A 31 6.954 26.704 -3.001 1.00 65.45 O ATOM 473 CB ALA A 31 7.837 26.604 -6.112 1.00 44.20 C ATOM 0 H ALA A 31 7.781 29.030 -6.524 1.00 62.45 H new ATOM 0 HA ALA A 31 5.975 27.251 -5.282 1.00 32.30 H new ATOM 0 HB1 ALA A 31 7.755 25.591 -5.718 1.00 44.20 H new ATOM 0 HB2 ALA A 31 7.458 26.628 -7.134 1.00 44.20 H new ATOM 0 HB3 ALA A 31 8.882 26.912 -6.105 1.00 44.20 H new ATOM 479 N ASP A 32 8.486 28.288 -3.456 1.00 12.20 N ATOM 480 CA ASP A 32 9.024 28.314 -2.101 1.00 73.45 C ATOM 481 C ASP A 32 7.915 28.547 -1.081 1.00 71.20 C ATOM 482 O ASP A 32 7.945 27.999 0.019 1.00 64.22 O ATOM 483 CB ASP A 32 10.090 29.403 -1.974 1.00 74.03 C ATOM 484 CG ASP A 32 11.059 29.134 -0.840 1.00 11.45 C ATOM 485 OD1 ASP A 32 10.595 28.899 0.296 1.00 51.42 O1- ATOM 486 OD2 ASP A 32 12.282 29.156 -1.088 1.00 52.31 O ATOM 0 H ASP A 32 8.939 28.935 -4.102 1.00 12.20 H new ATOM 0 HA ASP A 32 9.481 27.345 -1.898 1.00 73.45 H new ATOM 0 HB2 ASP A 32 10.643 29.477 -2.911 1.00 74.03 H new ATOM 0 HB3 ASP A 32 9.605 30.366 -1.813 1.00 74.03 H new ATOM 491 N GLN A 33 6.937 29.367 -1.456 1.00 13.05 N ATOM 492 CA GLN A 33 5.819 29.675 -0.571 1.00 61.53 C ATOM 493 C GLN A 33 4.887 28.476 -0.436 1.00 21.20 C ATOM 494 O GLN A 33 4.374 28.194 0.648 1.00 62.33 O ATOM 495 CB GLN A 33 5.042 30.884 -1.099 1.00 1.33 C ATOM 496 CG GLN A 33 5.912 32.104 -1.348 1.00 24.41 C ATOM 497 CD GLN A 33 5.100 33.364 -1.576 1.00 55.02 C ATOM 498 OE1 GLN A 33 4.360 33.400 -2.678 1.00 20.05 O flip ATOM 499 NE2 GLN A 33 5.137 34.293 -0.770 1.00 41.24 N flip ATOM 0 H GLN A 33 6.896 29.829 -2.365 1.00 13.05 H new ATOM 0 HA GLN A 33 6.221 29.912 0.414 1.00 61.53 H new ATOM 0 HB2 GLN A 33 4.544 30.608 -2.028 1.00 1.33 H new ATOM 0 HB3 GLN A 33 4.262 31.144 -0.384 1.00 1.33 H new ATOM 0 HG2 GLN A 33 6.575 32.253 -0.496 1.00 24.41 H new ATOM 0 HG3 GLN A 33 6.545 31.923 -2.216 1.00 24.41 H new ATOM 0 HE21 GLN A 33 5.720 34.222 0.064 1.00 41.24 H new ATOM 0 HE22 GLN A 33 4.585 35.134 -0.936 1.00 41.24 H new ATOM 508 N CYS A 34 4.668 27.773 -1.542 1.00 20.44 N ATOM 509 CA CYS A 34 3.796 26.605 -1.548 1.00 42.12 C ATOM 510 C CYS A 34 4.217 25.608 -0.472 1.00 14.23 C ATOM 511 O CYS A 34 5.370 25.174 -0.427 1.00 24.15 O ATOM 512 CB CYS A 34 3.821 25.930 -2.921 1.00 20.31 C ATOM 513 SG CYS A 34 2.938 24.338 -2.984 1.00 43.23 S ATOM 0 H CYS A 34 5.083 27.993 -2.447 1.00 20.44 H new ATOM 0 HA CYS A 34 2.781 26.939 -1.334 1.00 42.12 H new ATOM 0 HB2 CYS A 34 3.381 26.606 -3.654 1.00 20.31 H new ATOM 0 HB3 CYS A 34 4.858 25.770 -3.216 1.00 20.31 H new ATOM 518 N CYS A 35 3.275 25.245 0.393 1.00 63.44 N ATOM 519 CA CYS A 35 3.547 24.299 1.468 1.00 62.12 C ATOM 520 C CYS A 35 4.209 23.036 0.927 1.00 75.41 C ATOM 521 O CYS A 35 3.695 22.398 0.008 1.00 52.33 O ATOM 522 CB CYS A 35 2.250 23.937 2.195 1.00 15.41 C ATOM 523 SG CYS A 35 1.475 25.333 3.071 1.00 54.35 S ATOM 0 H CYS A 35 2.316 25.592 0.370 1.00 63.44 H new ATOM 0 HA CYS A 35 4.231 24.773 2.172 1.00 62.12 H new ATOM 0 HB2 CYS A 35 1.540 23.537 1.471 1.00 15.41 H new ATOM 0 HB3 CYS A 35 2.457 23.142 2.912 1.00 15.41 H new ATOM 528 N ARG A 36 5.352 22.679 1.504 1.00 74.42 N ATOM 529 CA ARG A 36 6.085 21.493 1.080 1.00 31.31 C ATOM 530 C ARG A 36 5.369 20.222 1.525 1.00 11.50 C ATOM 531 O ARG A 36 4.539 20.235 2.435 1.00 64.44 O ATOM 532 CB ARG A 36 7.506 21.515 1.647 1.00 74.21 C ATOM 533 CG ARG A 36 8.517 22.187 0.731 1.00 33.43 C ATOM 534 CD ARG A 36 9.726 22.685 1.508 1.00 52.41 C ATOM 535 NE ARG A 36 9.498 24.002 2.096 1.00 64.13 N ATOM 536 CZ ARG A 36 10.431 24.691 2.740 1.00 24.21 C ATOM 537 NH1 ARG A 36 11.652 24.192 2.879 1.00 61.22 N1+ ATOM 538 NH2 ARG A 36 10.145 25.885 3.247 1.00 13.25 N ATOM 0 H ARG A 36 5.790 23.195 2.267 1.00 74.42 H new ATOM 0 HA ARG A 36 6.135 21.499 -0.009 1.00 31.31 H new ATOM 0 HB2 ARG A 36 7.497 22.032 2.606 1.00 74.21 H new ATOM 0 HB3 ARG A 36 7.827 20.491 1.840 1.00 74.21 H new ATOM 0 HG2 ARG A 36 8.840 21.482 -0.035 1.00 33.43 H new ATOM 0 HG3 ARG A 36 8.044 23.023 0.216 1.00 33.43 H new ATOM 0 HD2 ARG A 36 9.967 21.973 2.297 1.00 52.41 H new ATOM 0 HD3 ARG A 36 10.589 22.730 0.844 1.00 52.41 H new ATOM 0 HE ARG A 36 8.570 24.415 2.007 1.00 64.13 H new ATOM 0 HH11 ARG A 36 11.876 23.276 2.490 1.00 61.22 H new ATOM 0 HH12 ARG A 36 12.367 24.724 3.375 1.00 61.22 H new ATOM 0 HH21 ARG A 36 9.207 26.273 3.141 1.00 13.25 H new ATOM 0 HH22 ARG A 36 10.863 26.414 3.742 1.00 13.25 H new ATOM 552 N PRO A 37 5.693 19.098 0.869 1.00 2.54 N ATOM 553 CA PRO A 37 5.091 17.799 1.180 1.00 73.11 C ATOM 554 C PRO A 37 5.546 17.258 2.532 1.00 25.00 C ATOM 555 O PRO A 37 6.630 17.593 3.013 1.00 22.30 O ATOM 556 CB PRO A 37 5.590 16.897 0.048 1.00 11.35 C ATOM 557 CG PRO A 37 6.860 17.529 -0.409 1.00 4.20 C ATOM 558 CD PRO A 37 6.673 19.010 -0.225 1.00 42.10 C ATOM 0 HA PRO A 37 4.005 17.859 1.249 1.00 73.11 H new ATOM 0 HB2 PRO A 37 5.758 15.879 0.398 1.00 11.35 H new ATOM 0 HB3 PRO A 37 4.863 16.839 -0.762 1.00 11.35 H new ATOM 0 HG2 PRO A 37 7.708 17.167 0.173 1.00 4.20 H new ATOM 0 HG3 PRO A 37 7.063 17.288 -1.452 1.00 4.20 H new ATOM 0 HD2 PRO A 37 7.610 19.504 0.034 1.00 42.10 H new ATOM 0 HD3 PRO A 37 6.304 19.484 -1.134 1.00 42.10 H new ATOM 566 N TYR A 38 4.714 16.420 3.140 1.00 62.25 N ATOM 567 CA TYR A 38 5.030 15.835 4.436 1.00 14.44 C ATOM 568 C TYR A 38 6.331 15.041 4.374 1.00 34.42 C ATOM 569 O TYR A 38 7.015 14.868 5.383 1.00 11.41 O ATOM 570 CB TYR A 38 3.888 14.927 4.902 1.00 22.13 C ATOM 571 CG TYR A 38 3.840 14.738 6.402 1.00 14.52 C ATOM 572 CD1 TYR A 38 4.729 13.883 7.042 1.00 30.11 C ATOM 573 CD2 TYR A 38 2.904 15.411 7.176 1.00 41.20 C ATOM 574 CE1 TYR A 38 4.687 13.705 8.412 1.00 14.55 C ATOM 575 CE2 TYR A 38 2.857 15.242 8.547 1.00 22.03 C ATOM 576 CZ TYR A 38 3.749 14.387 9.159 1.00 53.42 C ATOM 577 OH TYR A 38 3.705 14.213 10.524 1.00 22.44 O ATOM 0 H TYR A 38 3.815 16.131 2.755 1.00 62.25 H new ATOM 0 HA TYR A 38 5.155 16.648 5.151 1.00 14.44 H new ATOM 0 HB2 TYR A 38 2.940 15.348 4.566 1.00 22.13 H new ATOM 0 HB3 TYR A 38 3.991 13.953 4.424 1.00 22.13 H new ATOM 0 HD1 TYR A 38 5.465 13.349 6.459 1.00 30.11 H new ATOM 0 HD2 TYR A 38 2.201 16.078 6.699 1.00 41.20 H new ATOM 0 HE1 TYR A 38 5.384 13.036 8.895 1.00 14.55 H new ATOM 0 HE2 TYR A 38 2.126 15.776 9.135 1.00 22.03 H new ATOM 0 HH TYR A 38 2.989 14.765 10.901 1.00 22.44 H new ATOM 587 N ASP A 39 6.667 14.562 3.182 1.00 32.30 N ATOM 588 CA ASP A 39 7.887 13.788 2.984 1.00 33.55 C ATOM 589 C ASP A 39 8.512 14.094 1.627 1.00 15.11 C ATOM 590 O ASP A 39 8.102 13.542 0.604 1.00 13.04 O ATOM 591 CB ASP A 39 7.592 12.291 3.099 1.00 24.25 C ATOM 592 CG ASP A 39 7.387 11.849 4.535 1.00 54.15 C ATOM 593 OD1 ASP A 39 8.378 11.822 5.293 1.00 23.30 O1- ATOM 594 OD2 ASP A 39 6.236 11.530 4.900 1.00 4.51 O ATOM 0 H ASP A 39 6.111 14.696 2.337 1.00 32.30 H new ATOM 0 HA ASP A 39 8.597 14.071 3.762 1.00 33.55 H new ATOM 0 HB2 ASP A 39 6.701 12.054 2.518 1.00 24.25 H new ATOM 0 HB3 ASP A 39 8.416 11.727 2.663 1.00 24.25 H new ATOM 599 N THR A 40 9.505 14.978 1.623 1.00 42.33 N ATOM 600 CA THR A 40 10.184 15.359 0.392 1.00 51.22 C ATOM 601 C THR A 40 10.761 14.138 -0.319 1.00 5.24 C ATOM 602 O THR A 40 10.894 14.124 -1.544 1.00 55.42 O ATOM 603 CB THR A 40 11.319 16.363 0.663 1.00 52.44 C ATOM 604 OG1 THR A 40 12.018 16.001 1.859 1.00 3.03 O ATOM 605 CG2 THR A 40 10.769 17.776 0.798 1.00 32.04 C ATOM 0 H THR A 40 9.857 15.443 2.460 1.00 42.33 H new ATOM 0 HA THR A 40 9.437 15.830 -0.247 1.00 51.22 H new ATOM 0 HB THR A 40 12.008 16.337 -0.181 1.00 52.44 H new ATOM 0 HG1 THR A 40 12.739 16.644 2.023 1.00 3.03 H new ATOM 0 HG21 THR A 40 11.589 18.469 0.989 1.00 32.04 H new ATOM 0 HG22 THR A 40 10.262 18.059 -0.125 1.00 32.04 H new ATOM 0 HG23 THR A 40 10.062 17.813 1.626 1.00 32.04 H new ATOM 613 N THR A 41 11.101 13.115 0.457 1.00 61.40 N ATOM 614 CA THR A 41 11.664 11.889 -0.098 1.00 21.31 C ATOM 615 C THR A 41 10.606 11.088 -0.847 1.00 74.10 C ATOM 616 O THR A 41 10.930 10.206 -1.641 1.00 32.32 O ATOM 617 CB THR A 41 12.279 11.004 1.003 1.00 11.20 C ATOM 618 OG1 THR A 41 11.308 10.746 2.023 1.00 50.03 O ATOM 619 CG2 THR A 41 13.500 11.673 1.617 1.00 40.10 C ATOM 0 H THR A 41 10.997 13.110 1.472 1.00 61.40 H new ATOM 0 HA THR A 41 12.448 12.188 -0.793 1.00 21.31 H new ATOM 0 HB THR A 41 12.589 10.063 0.550 1.00 11.20 H new ATOM 0 HG1 THR A 41 11.706 10.182 2.718 1.00 50.03 H new ATOM 0 HG21 THR A 41 13.917 11.029 2.392 1.00 40.10 H new ATOM 0 HG22 THR A 41 14.249 11.842 0.844 1.00 40.10 H new ATOM 0 HG23 THR A 41 13.210 12.628 2.056 1.00 40.10 H new ATOM 627 N ALA A 42 9.341 11.401 -0.588 1.00 33.42 N ATOM 628 CA ALA A 42 8.234 10.711 -1.240 1.00 33.24 C ATOM 629 C ALA A 42 7.250 11.704 -1.849 1.00 22.22 C ATOM 630 O ALA A 42 6.086 11.379 -2.073 1.00 41.33 O ATOM 631 CB ALA A 42 7.523 9.801 -0.251 1.00 72.43 C ATOM 0 H ALA A 42 9.057 12.128 0.069 1.00 33.42 H new ATOM 0 HA ALA A 42 8.643 10.103 -2.047 1.00 33.24 H new ATOM 0 HB1 ALA A 42 6.699 9.293 -0.752 1.00 72.43 H new ATOM 0 HB2 ALA A 42 8.226 9.062 0.133 1.00 72.43 H new ATOM 0 HB3 ALA A 42 7.134 10.395 0.576 1.00 72.43 H new ATOM 637 N ALA A 43 7.728 12.916 -2.113 1.00 12.24 N ATOM 638 CA ALA A 43 6.889 13.956 -2.698 1.00 72.33 C ATOM 639 C ALA A 43 7.686 15.235 -2.932 1.00 51.10 C ATOM 640 O ALA A 43 8.791 15.395 -2.412 1.00 33.12 O ATOM 641 CB ALA A 43 5.692 14.233 -1.802 1.00 43.44 C ATOM 0 H ALA A 43 8.690 13.202 -1.931 1.00 12.24 H new ATOM 0 HA ALA A 43 6.530 13.601 -3.664 1.00 72.33 H new ATOM 0 HB1 ALA A 43 5.074 15.011 -2.250 1.00 43.44 H new ATOM 0 HB2 ALA A 43 5.104 13.322 -1.689 1.00 43.44 H new ATOM 0 HB3 ALA A 43 6.039 14.564 -0.823 1.00 43.44 H new ATOM 647 N PHE A 44 7.118 16.145 -3.717 1.00 14.41 N ATOM 648 CA PHE A 44 7.776 17.410 -4.021 1.00 61.30 C ATOM 649 C PHE A 44 6.777 18.563 -3.993 1.00 33.54 C ATOM 650 O PHE A 44 5.567 18.348 -3.927 1.00 25.14 O ATOM 651 CB PHE A 44 8.454 17.340 -5.391 1.00 4.30 C ATOM 652 CG PHE A 44 7.525 16.939 -6.499 1.00 44.33 C ATOM 653 CD1 PHE A 44 7.225 15.605 -6.721 1.00 14.45 C ATOM 654 CD2 PHE A 44 6.951 17.895 -7.322 1.00 25.23 C ATOM 655 CE1 PHE A 44 6.370 15.232 -7.742 1.00 52.44 C ATOM 656 CE2 PHE A 44 6.095 17.530 -8.343 1.00 31.10 C ATOM 657 CZ PHE A 44 5.804 16.196 -8.552 1.00 44.43 C ATOM 0 H PHE A 44 6.204 16.030 -4.154 1.00 14.41 H new ATOM 0 HA PHE A 44 8.533 17.590 -3.258 1.00 61.30 H new ATOM 0 HB2 PHE A 44 8.886 18.313 -5.624 1.00 4.30 H new ATOM 0 HB3 PHE A 44 9.279 16.629 -5.344 1.00 4.30 H new ATOM 0 HD1 PHE A 44 7.664 14.847 -6.089 1.00 14.45 H new ATOM 0 HD2 PHE A 44 7.176 18.939 -7.163 1.00 25.23 H new ATOM 0 HE1 PHE A 44 6.145 14.188 -7.905 1.00 52.44 H new ATOM 0 HE2 PHE A 44 5.654 18.286 -8.976 1.00 31.10 H new ATOM 0 HZ PHE A 44 5.134 15.907 -9.349 1.00 44.43 H new ATOM 667 N HIS A 45 7.293 19.787 -4.045 1.00 30.01 N ATOM 668 CA HIS A 45 6.447 20.975 -4.026 1.00 13.52 C ATOM 669 C HIS A 45 6.638 21.798 -5.296 1.00 32.25 C ATOM 670 O HIS A 45 7.556 21.550 -6.076 1.00 34.05 O ATOM 671 CB HIS A 45 6.761 21.831 -2.798 1.00 41.02 C ATOM 672 CG HIS A 45 8.036 22.608 -2.919 1.00 44.22 C ATOM 673 ND1 HIS A 45 9.269 22.085 -2.592 1.00 74.21 N ATOM 674 CD2 HIS A 45 8.264 23.875 -3.336 1.00 33.33 C ATOM 675 CE1 HIS A 45 10.201 22.998 -2.800 1.00 71.35 C ATOM 676 NE2 HIS A 45 9.618 24.093 -3.253 1.00 4.31 N ATOM 0 H HIS A 45 8.293 19.982 -4.101 1.00 30.01 H new ATOM 0 HA HIS A 45 5.408 20.650 -3.977 1.00 13.52 H new ATOM 0 HB2 HIS A 45 5.937 22.525 -2.629 1.00 41.02 H new ATOM 0 HB3 HIS A 45 6.820 21.186 -1.921 1.00 41.02 H new ATOM 0 HD2 HIS A 45 7.520 24.583 -3.671 1.00 33.33 H new ATOM 0 HE1 HIS A 45 11.260 22.871 -2.629 1.00 71.35 H new ATOM 0 HE2 HIS A 45 10.095 24.960 -3.501 1.00 4.31 H new ATOM 684 N GLY A 46 5.763 22.779 -5.497 1.00 15.53 N ATOM 685 CA GLY A 46 5.852 23.622 -6.676 1.00 51.15 C ATOM 686 C GLY A 46 4.572 24.390 -6.936 1.00 30.33 C ATOM 687 O GLY A 46 3.500 24.002 -6.471 1.00 1.11 O ATOM 0 H GLY A 46 4.995 23.005 -4.865 1.00 15.53 H new ATOM 0 HA2 GLY A 46 6.676 24.325 -6.555 1.00 51.15 H new ATOM 0 HA3 GLY A 46 6.085 23.005 -7.544 1.00 51.15 H new ATOM 691 N CYS A 47 4.683 25.486 -7.681 1.00 73.31 N ATOM 692 CA CYS A 47 3.526 26.313 -8.002 1.00 12.40 C ATOM 693 C CYS A 47 3.164 26.193 -9.479 1.00 61.22 C ATOM 694 O CYS A 47 3.974 26.490 -10.355 1.00 61.52 O ATOM 695 CB CYS A 47 3.806 27.776 -7.652 1.00 0.44 C ATOM 696 SG CYS A 47 3.434 28.211 -5.922 1.00 52.01 S ATOM 0 H CYS A 47 5.563 25.821 -8.073 1.00 73.31 H new ATOM 0 HA CYS A 47 2.682 25.959 -7.409 1.00 12.40 H new ATOM 0 HB2 CYS A 47 4.855 27.992 -7.852 1.00 0.44 H new ATOM 0 HB3 CYS A 47 3.218 28.415 -8.311 1.00 0.44 H new ATOM 701 N GLY A 48 1.936 25.753 -9.748 1.00 51.40 N ATOM 702 CA GLY A 48 1.488 25.601 -11.119 1.00 22.12 C ATOM 703 C GLY A 48 0.031 25.192 -11.211 1.00 74.05 C ATOM 704 O GLY A 48 -0.755 25.464 -10.303 1.00 74.34 O ATOM 0 H GLY A 48 1.246 25.500 -9.041 1.00 51.40 H new ATOM 0 HA2 GLY A 48 1.633 26.541 -11.652 1.00 22.12 H new ATOM 0 HA3 GLY A 48 2.104 24.854 -11.619 1.00 22.12 H new ATOM 708 N ARG A 49 -0.331 24.539 -12.311 1.00 34.44 N ATOM 709 CA ARG A 49 -1.704 24.094 -12.517 1.00 43.42 C ATOM 710 C ARG A 49 -1.740 22.647 -13.001 1.00 72.42 C ATOM 711 O ARG A 49 -1.857 22.385 -14.199 1.00 32.25 O ATOM 712 CB ARG A 49 -2.407 24.999 -13.531 1.00 63.11 C ATOM 713 CG ARG A 49 -2.278 26.481 -13.217 1.00 51.12 C ATOM 714 CD ARG A 49 -2.723 27.340 -14.391 1.00 22.53 C ATOM 715 NE ARG A 49 -2.003 27.005 -15.617 1.00 64.14 N ATOM 716 CZ ARG A 49 -0.756 27.388 -15.865 1.00 64.40 C ATOM 717 NH1 ARG A 49 -0.093 28.116 -14.976 1.00 71.52 N1+ ATOM 718 NH2 ARG A 49 -0.170 27.045 -17.005 1.00 63.11 N ATOM 0 H ARG A 49 0.307 24.307 -13.072 1.00 34.44 H new ATOM 0 HA ARG A 49 -2.226 24.153 -11.562 1.00 43.42 H new ATOM 0 HB2 ARG A 49 -1.995 24.809 -14.522 1.00 63.11 H new ATOM 0 HB3 ARG A 49 -3.464 24.735 -13.569 1.00 63.11 H new ATOM 0 HG2 ARG A 49 -2.879 26.722 -12.340 1.00 51.12 H new ATOM 0 HG3 ARG A 49 -1.243 26.712 -12.967 1.00 51.12 H new ATOM 0 HD2 ARG A 49 -3.793 27.209 -14.551 1.00 22.53 H new ATOM 0 HD3 ARG A 49 -2.563 28.391 -14.152 1.00 22.53 H new ATOM 0 HE ARG A 49 -2.485 26.446 -16.321 1.00 64.14 H new ATOM 0 HH11 ARG A 49 -0.541 28.383 -14.099 1.00 71.52 H new ATOM 0 HH12 ARG A 49 0.865 28.409 -15.169 1.00 71.52 H new ATOM 0 HH21 ARG A 49 -0.677 26.487 -17.692 1.00 63.11 H new ATOM 0 HH22 ARG A 49 0.788 27.340 -17.195 1.00 63.11 H new ATOM 732 N ILE A 50 -1.638 21.713 -12.062 1.00 45.20 N ATOM 733 CA ILE A 50 -1.659 20.294 -12.392 1.00 24.22 C ATOM 734 C ILE A 50 -3.041 19.861 -12.872 1.00 32.02 C ATOM 735 O ILE A 50 -3.178 18.872 -13.590 1.00 4.22 O ATOM 736 CB ILE A 50 -1.254 19.428 -11.184 1.00 43.24 C ATOM 737 CG1 ILE A 50 -2.107 19.786 -9.964 1.00 33.24 C ATOM 738 CG2 ILE A 50 0.225 19.608 -10.875 1.00 11.30 C ATOM 739 CD1 ILE A 50 -2.203 18.671 -8.946 1.00 33.13 C ATOM 0 H ILE A 50 -1.540 21.913 -11.067 1.00 45.20 H new ATOM 0 HA ILE A 50 -0.935 20.147 -13.194 1.00 24.22 H new ATOM 0 HB ILE A 50 -1.428 18.381 -11.431 1.00 43.24 H new ATOM 0 HG12 ILE A 50 -1.687 20.670 -9.484 1.00 33.24 H new ATOM 0 HG13 ILE A 50 -3.111 20.050 -10.297 1.00 33.24 H new ATOM 0 HG21 ILE A 50 0.496 18.990 -10.019 1.00 11.30 H new ATOM 0 HG22 ILE A 50 0.817 19.309 -11.740 1.00 11.30 H new ATOM 0 HG23 ILE A 50 0.424 20.655 -10.644 1.00 11.30 H new ATOM 0 HD11 ILE A 50 -2.822 18.995 -8.109 1.00 33.13 H new ATOM 0 HD12 ILE A 50 -2.651 17.792 -9.410 1.00 33.13 H new ATOM 0 HD13 ILE A 50 -1.205 18.422 -8.584 1.00 33.13 H new ATOM 751 N TRP A 51 -4.061 20.612 -12.472 1.00 65.10 N ATOM 752 CA TRP A 51 -5.433 20.307 -12.863 1.00 64.31 C ATOM 753 C TRP A 51 -5.883 21.206 -14.009 1.00 21.13 C ATOM 754 O TRP A 51 -5.362 22.303 -14.212 1.00 63.40 O ATOM 755 CB TRP A 51 -6.374 20.472 -11.669 1.00 25.32 C ATOM 756 CG TRP A 51 -6.184 19.424 -10.614 1.00 35.44 C ATOM 757 CD1 TRP A 51 -5.728 19.615 -9.341 1.00 65.11 C ATOM 758 CD2 TRP A 51 -6.446 18.023 -10.742 1.00 50.02 C ATOM 759 NE1 TRP A 51 -5.688 18.417 -8.671 1.00 72.11 N ATOM 760 CE2 TRP A 51 -6.125 17.424 -9.508 1.00 35.13 C ATOM 761 CE3 TRP A 51 -6.920 17.215 -11.778 1.00 1.24 C ATOM 762 CZ2 TRP A 51 -6.263 16.057 -9.285 1.00 0.23 C ATOM 763 CZ3 TRP A 51 -7.056 15.857 -11.557 1.00 32.24 C ATOM 764 CH2 TRP A 51 -6.730 15.291 -10.318 1.00 32.35 C ATOM 0 H TRP A 51 -3.964 21.435 -11.878 1.00 65.10 H new ATOM 0 HA TRP A 51 -5.467 19.272 -13.202 1.00 64.31 H new ATOM 0 HB2 TRP A 51 -6.218 21.456 -11.226 1.00 25.32 H new ATOM 0 HB3 TRP A 51 -7.405 20.440 -12.021 1.00 25.32 H new ATOM 0 HD1 TRP A 51 -5.441 20.568 -8.923 1.00 65.11 H new ATOM 0 HE1 TRP A 51 -5.382 18.287 -7.707 1.00 72.11 H new ATOM 0 HE3 TRP A 51 -7.176 17.644 -12.736 1.00 1.24 H new ATOM 0 HZ2 TRP A 51 -6.011 15.617 -8.331 1.00 0.23 H new ATOM 0 HZ3 TRP A 51 -7.419 15.223 -12.352 1.00 32.24 H new ATOM 0 HH2 TRP A 51 -6.850 14.227 -10.175 1.00 32.35 H new ATOM 775 N PRO A 52 -6.877 20.733 -14.778 1.00 33.22 N ATOM 776 CA PRO A 52 -7.420 21.479 -15.917 1.00 11.42 C ATOM 777 C PRO A 52 -8.211 22.709 -15.480 1.00 61.34 C ATOM 778 O PRO A 52 -8.144 23.761 -16.116 1.00 42.35 O ATOM 779 CB PRO A 52 -8.341 20.465 -16.598 1.00 73.34 C ATOM 780 CG PRO A 52 -8.730 19.519 -15.515 1.00 72.40 C ATOM 781 CD PRO A 52 -7.546 19.435 -14.593 1.00 33.43 C ATOM 0 HA PRO A 52 -6.633 21.863 -16.566 1.00 11.42 H new ATOM 0 HB2 PRO A 52 -9.215 20.952 -17.031 1.00 73.34 H new ATOM 0 HB3 PRO A 52 -7.829 19.948 -17.410 1.00 73.34 H new ATOM 0 HG2 PRO A 52 -9.613 19.875 -14.984 1.00 72.40 H new ATOM 0 HG3 PRO A 52 -8.977 18.539 -15.923 1.00 72.40 H new ATOM 0 HD2 PRO A 52 -7.853 19.285 -13.558 1.00 33.43 H new ATOM 0 HD3 PRO A 52 -6.891 18.604 -14.855 1.00 33.43 H new ATOM 789 N LYS A 53 -8.960 22.569 -14.391 1.00 42.35 N ATOM 790 CA LYS A 53 -9.762 23.667 -13.868 1.00 54.32 C ATOM 791 C LYS A 53 -8.916 24.922 -13.687 1.00 33.53 C ATOM 792 O LYS A 53 -9.294 26.006 -14.132 1.00 74.30 O ATOM 793 CB LYS A 53 -10.398 23.271 -12.533 1.00 22.44 C ATOM 794 CG LYS A 53 -11.738 23.938 -12.276 1.00 55.12 C ATOM 795 CD LYS A 53 -12.586 23.129 -11.309 1.00 65.22 C ATOM 796 CE LYS A 53 -13.047 21.820 -11.932 1.00 22.10 C ATOM 797 NZ LYS A 53 -14.210 21.239 -11.206 1.00 32.33 N1+ ATOM 0 H LYS A 53 -9.028 21.705 -13.854 1.00 42.35 H new ATOM 0 HA LYS A 53 -10.550 23.883 -14.589 1.00 54.32 H new ATOM 0 HB2 LYS A 53 -10.530 22.189 -12.510 1.00 22.44 H new ATOM 0 HB3 LYS A 53 -9.713 23.526 -11.724 1.00 22.44 H new ATOM 0 HG2 LYS A 53 -11.577 24.937 -11.872 1.00 55.12 H new ATOM 0 HG3 LYS A 53 -12.273 24.058 -13.218 1.00 55.12 H new ATOM 0 HD2 LYS A 53 -12.012 22.921 -10.406 1.00 65.22 H new ATOM 0 HD3 LYS A 53 -13.454 23.715 -11.007 1.00 65.22 H new ATOM 0 HE2 LYS A 53 -13.317 21.989 -12.974 1.00 22.10 H new ATOM 0 HE3 LYS A 53 -12.223 21.106 -11.928 1.00 22.10 H new ATOM 0 HZ1 LYS A 53 -14.494 20.348 -11.661 1.00 32.33 H new ATOM 0 HZ2 LYS A 53 -13.945 21.053 -10.218 1.00 32.33 H new ATOM 0 HZ3 LYS A 53 -15.005 21.909 -11.231 1.00 32.33 H new ATOM 811 N ASP A 54 -7.769 24.768 -13.035 1.00 52.15 N ATOM 812 CA ASP A 54 -6.866 25.889 -12.799 1.00 1.22 C ATOM 813 C ASP A 54 -6.266 26.389 -14.109 1.00 22.44 C ATOM 814 O ASP A 54 -6.035 27.586 -14.281 1.00 3.21 O ATOM 815 CB ASP A 54 -5.752 25.479 -11.836 1.00 23.13 C ATOM 816 CG ASP A 54 -6.283 25.060 -10.479 1.00 24.34 C ATOM 817 OD1 ASP A 54 -7.453 25.374 -10.178 1.00 70.21 O1- ATOM 818 OD2 ASP A 54 -5.528 24.419 -9.717 1.00 52.31 O ATOM 0 H ASP A 54 -7.442 23.877 -12.660 1.00 52.15 H new ATOM 0 HA ASP A 54 -7.441 26.700 -12.352 1.00 1.22 H new ATOM 0 HB2 ASP A 54 -5.185 24.656 -12.271 1.00 23.13 H new ATOM 0 HB3 ASP A 54 -5.060 26.312 -11.711 1.00 23.13 H new ATOM 823 N LYS A 55 -6.015 25.465 -15.029 1.00 0.11 N ATOM 824 CA LYS A 55 -5.440 25.810 -16.324 1.00 71.30 C ATOM 825 C LYS A 55 -6.269 26.888 -17.016 1.00 30.04 C ATOM 826 O LYS A 55 -5.723 27.845 -17.567 1.00 33.44 O ATOM 827 CB LYS A 55 -5.353 24.567 -17.214 1.00 4.34 C ATOM 828 CG LYS A 55 -4.242 24.636 -18.247 1.00 61.13 C ATOM 829 CD LYS A 55 -3.888 23.257 -18.778 1.00 32.24 C ATOM 830 CE LYS A 55 -2.470 23.217 -19.325 1.00 73.20 C ATOM 831 NZ LYS A 55 -2.117 21.871 -19.855 1.00 23.02 N1+ ATOM 0 H LYS A 55 -6.201 24.470 -14.902 1.00 0.11 H new ATOM 0 HA LYS A 55 -4.436 26.200 -16.157 1.00 71.30 H new ATOM 0 HB2 LYS A 55 -5.199 23.690 -16.585 1.00 4.34 H new ATOM 0 HB3 LYS A 55 -6.306 24.429 -17.726 1.00 4.34 H new ATOM 0 HG2 LYS A 55 -4.551 25.277 -19.073 1.00 61.13 H new ATOM 0 HG3 LYS A 55 -3.358 25.094 -17.802 1.00 61.13 H new ATOM 0 HD2 LYS A 55 -3.992 22.521 -17.981 1.00 32.24 H new ATOM 0 HD3 LYS A 55 -4.590 22.977 -19.564 1.00 32.24 H new ATOM 0 HE2 LYS A 55 -2.366 23.958 -20.118 1.00 73.20 H new ATOM 0 HE3 LYS A 55 -1.769 23.492 -18.537 1.00 73.20 H new ATOM 0 HZ1 LYS A 55 -1.143 21.886 -20.218 1.00 23.02 H new ATOM 0 HZ2 LYS A 55 -2.192 21.167 -19.093 1.00 23.02 H new ATOM 0 HZ3 LYS A 55 -2.770 21.619 -20.624 1.00 23.02 H new ATOM 845 N ARG A 56 -7.587 26.726 -16.984 1.00 42.23 N ATOM 846 CA ARG A 56 -8.490 27.686 -17.607 1.00 60.15 C ATOM 847 C ARG A 56 -8.330 29.069 -16.983 1.00 33.12 C ATOM 848 O ARG A 56 -8.561 30.085 -17.636 1.00 23.12 O ATOM 849 CB ARG A 56 -9.941 27.217 -17.470 1.00 63.23 C ATOM 850 CG ARG A 56 -10.146 25.757 -17.833 1.00 4.43 C ATOM 851 CD ARG A 56 -11.520 25.520 -18.439 1.00 71.40 C ATOM 852 NE ARG A 56 -11.693 26.237 -19.699 1.00 11.52 N ATOM 853 CZ ARG A 56 -11.191 25.819 -20.856 1.00 41.21 C ATOM 854 NH1 ARG A 56 -10.489 24.696 -20.912 1.00 51.32 N1+ ATOM 855 NH2 ARG A 56 -11.392 26.525 -21.962 1.00 63.40 N ATOM 0 H ARG A 56 -8.054 25.939 -16.533 1.00 42.23 H new ATOM 0 HA ARG A 56 -8.235 27.753 -18.665 1.00 60.15 H new ATOM 0 HB2 ARG A 56 -10.270 27.377 -16.443 1.00 63.23 H new ATOM 0 HB3 ARG A 56 -10.575 27.833 -18.107 1.00 63.23 H new ATOM 0 HG2 ARG A 56 -9.377 25.446 -18.540 1.00 4.43 H new ATOM 0 HG3 ARG A 56 -10.029 25.140 -16.942 1.00 4.43 H new ATOM 0 HD2 ARG A 56 -11.663 24.453 -18.607 1.00 71.40 H new ATOM 0 HD3 ARG A 56 -12.287 25.837 -17.733 1.00 71.40 H new ATOM 0 HE ARG A 56 -12.228 27.105 -19.691 1.00 11.52 H new ATOM 0 HH11 ARG A 56 -10.333 24.150 -20.065 1.00 51.32 H new ATOM 0 HH12 ARG A 56 -10.105 24.378 -21.802 1.00 51.32 H new ATOM 0 HH21 ARG A 56 -11.932 27.389 -21.924 1.00 63.40 H new ATOM 0 HH22 ARG A 56 -11.006 26.203 -22.850 1.00 63.40 H new ATOM 869 N GLU A 57 -7.932 29.098 -15.715 1.00 1.14 N ATOM 870 CA GLU A 57 -7.743 30.355 -15.002 1.00 73.50 C ATOM 871 C GLU A 57 -6.351 30.925 -15.265 1.00 75.12 C ATOM 872 O GLU A 57 -6.120 32.124 -15.110 1.00 65.11 O ATOM 873 CB GLU A 57 -7.948 30.153 -13.500 1.00 24.12 C ATOM 874 CG GLU A 57 -9.352 29.703 -13.133 1.00 62.23 C ATOM 875 CD GLU A 57 -10.417 30.359 -13.989 1.00 4.11 C ATOM 876 OE1 GLU A 57 -10.730 29.817 -15.069 1.00 2.34 O ATOM 877 OE2 GLU A 57 -10.939 31.418 -13.578 1.00 34.10 O1- ATOM 0 H GLU A 57 -7.734 28.265 -15.161 1.00 1.14 H new ATOM 0 HA GLU A 57 -8.484 31.065 -15.369 1.00 73.50 H new ATOM 0 HB2 GLU A 57 -7.233 29.413 -13.140 1.00 24.12 H new ATOM 0 HB3 GLU A 57 -7.728 31.087 -12.983 1.00 24.12 H new ATOM 0 HG2 GLU A 57 -9.422 28.620 -13.239 1.00 62.23 H new ATOM 0 HG3 GLU A 57 -9.541 29.933 -12.085 1.00 62.23 H new ATOM 884 N LYS A 58 -5.428 30.056 -15.662 1.00 50.53 N ATOM 885 CA LYS A 58 -4.060 30.468 -15.947 1.00 42.02 C ATOM 886 C LYS A 58 -3.429 31.137 -14.731 1.00 73.23 C ATOM 887 O LYS A 58 -2.807 32.194 -14.843 1.00 73.04 O ATOM 888 CB LYS A 58 -4.033 31.428 -17.141 1.00 61.50 C ATOM 889 CG LYS A 58 -4.510 30.799 -18.438 1.00 44.31 C ATOM 890 CD LYS A 58 -3.352 30.251 -19.253 1.00 22.35 C ATOM 891 CE LYS A 58 -3.087 28.788 -18.934 1.00 42.41 C ATOM 892 NZ LYS A 58 -2.041 28.207 -19.821 1.00 3.31 N1+ ATOM 0 H LYS A 58 -5.604 29.060 -15.794 1.00 50.53 H new ATOM 0 HA LYS A 58 -3.482 29.577 -16.191 1.00 42.02 H new ATOM 0 HB2 LYS A 58 -4.657 32.293 -16.915 1.00 61.50 H new ATOM 0 HB3 LYS A 58 -3.016 31.796 -17.278 1.00 61.50 H new ATOM 0 HG2 LYS A 58 -5.212 29.995 -18.216 1.00 44.31 H new ATOM 0 HG3 LYS A 58 -5.050 31.541 -19.026 1.00 44.31 H new ATOM 0 HD2 LYS A 58 -3.571 30.359 -20.315 1.00 22.35 H new ATOM 0 HD3 LYS A 58 -2.455 30.836 -19.051 1.00 22.35 H new ATOM 0 HE2 LYS A 58 -2.774 28.694 -17.894 1.00 42.41 H new ATOM 0 HE3 LYS A 58 -4.011 28.220 -19.042 1.00 42.41 H new ATOM 0 HZ1 LYS A 58 -1.890 27.209 -19.572 1.00 3.31 H new ATOM 0 HZ2 LYS A 58 -2.350 28.273 -20.812 1.00 3.31 H new ATOM 0 HZ3 LYS A 58 -1.152 28.733 -19.700 1.00 3.31 H new ATOM 906 N VAL A 59 -3.592 30.515 -13.568 1.00 2.35 N ATOM 907 CA VAL A 59 -3.035 31.047 -12.330 1.00 3.13 C ATOM 908 C VAL A 59 -2.230 29.988 -11.587 1.00 32.04 C ATOM 909 O VAL A 59 -2.730 28.898 -11.303 1.00 24.43 O ATOM 910 CB VAL A 59 -4.142 31.580 -11.400 1.00 0.14 C ATOM 911 CG1 VAL A 59 -5.143 30.481 -11.079 1.00 75.04 C ATOM 912 CG2 VAL A 59 -3.539 32.152 -10.126 1.00 61.33 C ATOM 0 H VAL A 59 -4.106 29.641 -13.457 1.00 2.35 H new ATOM 0 HA VAL A 59 -2.376 31.869 -12.609 1.00 3.13 H new ATOM 0 HB VAL A 59 -4.671 32.382 -11.915 1.00 0.14 H new ATOM 0 HG11 VAL A 59 -5.918 30.875 -10.421 1.00 75.04 H new ATOM 0 HG12 VAL A 59 -5.599 30.123 -12.002 1.00 75.04 H new ATOM 0 HG13 VAL A 59 -4.631 29.656 -10.583 1.00 75.04 H new ATOM 0 HG21 VAL A 59 -4.336 32.524 -9.481 1.00 61.33 H new ATOM 0 HG22 VAL A 59 -2.984 31.372 -9.604 1.00 61.33 H new ATOM 0 HG23 VAL A 59 -2.865 32.970 -10.378 1.00 61.33 H new ATOM 922 N ASP A 60 -0.981 30.313 -11.275 1.00 14.15 N ATOM 923 CA ASP A 60 -0.104 29.389 -10.563 1.00 22.51 C ATOM 924 C ASP A 60 -0.646 29.092 -9.169 1.00 13.20 C ATOM 925 O ASP A 60 -0.729 29.981 -8.322 1.00 44.21 O ATOM 926 CB ASP A 60 1.308 29.968 -10.463 1.00 60.44 C ATOM 927 CG ASP A 60 2.021 29.989 -11.800 1.00 44.41 C ATOM 928 OD1 ASP A 60 1.546 30.695 -12.714 1.00 45.21 O ATOM 929 OD2 ASP A 60 3.056 29.303 -11.933 1.00 43.53 O1- ATOM 0 H ASP A 60 -0.552 31.210 -11.504 1.00 14.15 H new ATOM 0 HA ASP A 60 -0.066 28.456 -11.125 1.00 22.51 H new ATOM 0 HB2 ASP A 60 1.254 30.982 -10.067 1.00 60.44 H new ATOM 0 HB3 ASP A 60 1.890 29.379 -9.754 1.00 60.44 H new ATOM 934 N ARG A 61 -1.016 27.835 -8.939 1.00 3.03 N ATOM 935 CA ARG A 61 -1.552 27.420 -7.648 1.00 14.00 C ATOM 936 C ARG A 61 -0.648 26.379 -6.994 1.00 1.23 C ATOM 937 O ARG A 61 -0.023 25.568 -7.676 1.00 63.34 O ATOM 938 CB ARG A 61 -2.963 26.855 -7.817 1.00 5.22 C ATOM 939 CG ARG A 61 -3.927 27.812 -8.499 1.00 53.15 C ATOM 940 CD ARG A 61 -4.934 28.385 -7.514 1.00 54.13 C ATOM 941 NE ARG A 61 -6.156 27.588 -7.457 1.00 11.11 N ATOM 942 CZ ARG A 61 -7.311 28.045 -6.984 1.00 44.10 C ATOM 943 NH1 ARG A 61 -7.399 29.288 -6.531 1.00 75.50 N1+ ATOM 944 NH2 ARG A 61 -8.381 27.259 -6.966 1.00 12.20 N ATOM 0 H ARG A 61 -0.954 27.087 -9.630 1.00 3.03 H new ATOM 0 HA ARG A 61 -1.595 28.296 -7.000 1.00 14.00 H new ATOM 0 HB2 ARG A 61 -2.909 25.934 -8.397 1.00 5.22 H new ATOM 0 HB3 ARG A 61 -3.359 26.592 -6.836 1.00 5.22 H new ATOM 0 HG2 ARG A 61 -3.368 28.624 -8.963 1.00 53.15 H new ATOM 0 HG3 ARG A 61 -4.454 27.291 -9.298 1.00 53.15 H new ATOM 0 HD2 ARG A 61 -4.485 28.432 -6.522 1.00 54.13 H new ATOM 0 HD3 ARG A 61 -5.181 29.407 -7.801 1.00 54.13 H new ATOM 0 HE ARG A 61 -6.121 26.628 -7.799 1.00 11.11 H new ATOM 0 HH11 ARG A 61 -6.580 29.895 -6.545 1.00 75.50 H new ATOM 0 HH12 ARG A 61 -8.286 29.637 -6.168 1.00 75.50 H new ATOM 0 HH21 ARG A 61 -8.317 26.303 -7.315 1.00 12.20 H new ATOM 0 HH22 ARG A 61 -9.267 27.611 -6.603 1.00 12.20 H new ATOM 958 N CYS A 62 -0.588 26.408 -5.666 1.00 42.04 N ATOM 959 CA CYS A 62 0.238 25.469 -4.918 1.00 0.35 C ATOM 960 C CYS A 62 -0.271 24.041 -5.089 1.00 41.03 C ATOM 961 O CYS A 62 -1.463 23.773 -4.932 1.00 41.35 O ATOM 962 CB CYS A 62 0.258 25.843 -3.434 1.00 62.15 C ATOM 963 SG CYS A 62 1.064 24.608 -2.367 1.00 73.51 S ATOM 0 H CYS A 62 -1.102 27.072 -5.087 1.00 42.04 H new ATOM 0 HA CYS A 62 1.253 25.523 -5.312 1.00 0.35 H new ATOM 0 HB2 CYS A 62 0.771 26.798 -3.318 1.00 62.15 H new ATOM 0 HB3 CYS A 62 -0.767 25.988 -3.093 1.00 62.15 H new ATOM 968 N TYR A 63 0.638 23.128 -5.408 1.00 45.52 N ATOM 969 CA TYR A 63 0.281 21.728 -5.601 1.00 14.20 C ATOM 970 C TYR A 63 1.337 20.807 -4.998 1.00 21.05 C ATOM 971 O TYR A 63 2.487 21.205 -4.807 1.00 3.33 O ATOM 972 CB TYR A 63 0.114 21.423 -7.091 1.00 45.41 C ATOM 973 CG TYR A 63 1.423 21.348 -7.844 1.00 52.45 C ATOM 974 CD1 TYR A 63 2.109 20.146 -7.967 1.00 1.01 C ATOM 975 CD2 TYR A 63 1.975 22.480 -8.432 1.00 72.13 C ATOM 976 CE1 TYR A 63 3.305 20.073 -8.654 1.00 53.34 C ATOM 977 CE2 TYR A 63 3.169 22.416 -9.122 1.00 13.22 C ATOM 978 CZ TYR A 63 3.832 21.211 -9.230 1.00 70.24 C ATOM 979 OH TYR A 63 5.023 21.144 -9.916 1.00 43.32 O ATOM 0 H TYR A 63 1.629 23.332 -5.539 1.00 45.52 H new ATOM 0 HA TYR A 63 -0.665 21.548 -5.091 1.00 14.20 H new ATOM 0 HB2 TYR A 63 -0.414 20.476 -7.202 1.00 45.41 H new ATOM 0 HB3 TYR A 63 -0.512 22.192 -7.543 1.00 45.41 H new ATOM 0 HD1 TYR A 63 1.700 19.253 -7.518 1.00 1.01 H new ATOM 0 HD2 TYR A 63 1.461 23.426 -8.348 1.00 72.13 H new ATOM 0 HE1 TYR A 63 3.825 19.130 -8.740 1.00 53.34 H new ATOM 0 HE2 TYR A 63 3.582 23.305 -9.575 1.00 13.22 H new ATOM 0 HH TYR A 63 5.253 22.032 -10.260 1.00 43.32 H new ATOM 989 N ILE A 64 0.940 19.575 -4.701 1.00 55.33 N ATOM 990 CA ILE A 64 1.851 18.597 -4.122 1.00 5.43 C ATOM 991 C ILE A 64 1.549 17.192 -4.632 1.00 12.54 C ATOM 992 O ILE A 64 0.438 16.686 -4.469 1.00 4.15 O ATOM 993 CB ILE A 64 1.776 18.598 -2.583 1.00 2.33 C ATOM 994 CG1 ILE A 64 2.148 19.978 -2.034 1.00 75.43 C ATOM 995 CG2 ILE A 64 2.689 17.528 -2.006 1.00 44.01 C ATOM 996 CD1 ILE A 64 2.045 20.076 -0.528 1.00 11.12 C ATOM 0 H ILE A 64 -0.008 19.230 -4.852 1.00 55.33 H new ATOM 0 HA ILE A 64 2.856 18.884 -4.430 1.00 5.43 H new ATOM 0 HB ILE A 64 0.752 18.372 -2.284 1.00 2.33 H new ATOM 0 HG12 ILE A 64 3.167 20.218 -2.337 1.00 75.43 H new ATOM 0 HG13 ILE A 64 1.497 20.727 -2.484 1.00 75.43 H new ATOM 0 HG21 ILE A 64 2.624 17.542 -0.918 1.00 44.01 H new ATOM 0 HG22 ILE A 64 2.381 16.550 -2.375 1.00 44.01 H new ATOM 0 HG23 ILE A 64 3.717 17.724 -2.311 1.00 44.01 H new ATOM 0 HD11 ILE A 64 2.323 21.081 -0.209 1.00 11.12 H new ATOM 0 HD12 ILE A 64 1.021 19.867 -0.219 1.00 11.12 H new ATOM 0 HD13 ILE A 64 2.717 19.351 -0.069 1.00 11.12 H new ATOM 1008 N CYS A 65 2.545 16.565 -5.251 1.00 21.21 N ATOM 1009 CA CYS A 65 2.385 15.218 -5.784 1.00 73.21 C ATOM 1010 C CYS A 65 3.434 14.275 -5.200 1.00 10.41 C ATOM 1011 O CYS A 65 4.518 14.704 -4.807 1.00 53.41 O ATOM 1012 CB CYS A 65 2.494 15.236 -7.310 1.00 24.12 C ATOM 1013 SG CYS A 65 1.199 16.216 -8.136 1.00 3.43 S ATOM 0 H CYS A 65 3.471 16.969 -5.395 1.00 21.21 H new ATOM 0 HA CYS A 65 1.397 14.856 -5.500 1.00 73.21 H new ATOM 0 HB2 CYS A 65 3.470 15.634 -7.589 1.00 24.12 H new ATOM 0 HB3 CYS A 65 2.450 14.211 -7.679 1.00 24.12 H new ATOM 1018 N ASN A 66 3.101 12.989 -5.148 1.00 44.32 N ATOM 1019 CA ASN A 66 4.012 11.985 -4.612 1.00 53.41 C ATOM 1020 C ASN A 66 5.243 11.838 -5.501 1.00 40.54 C ATOM 1021 O ASN A 66 5.261 12.312 -6.637 1.00 42.44 O ATOM 1022 CB ASN A 66 3.301 10.638 -4.482 1.00 4.34 C ATOM 1023 CG ASN A 66 2.826 10.102 -5.818 1.00 53.40 C ATOM 1024 OD1 ASN A 66 2.786 10.828 -6.811 1.00 23.11 O ATOM 1025 ND2 ASN A 66 2.466 8.824 -5.849 1.00 12.22 N ATOM 0 H ASN A 66 2.207 12.618 -5.471 1.00 44.32 H new ATOM 0 HA ASN A 66 4.335 12.315 -3.625 1.00 53.41 H new ATOM 0 HB2 ASN A 66 3.977 9.916 -4.024 1.00 4.34 H new ATOM 0 HB3 ASN A 66 2.448 10.744 -3.812 1.00 4.34 H new ATOM 0 HD21 ASN A 66 2.140 8.407 -6.721 1.00 12.22 H new ATOM 0 HD22 ASN A 66 2.516 8.259 -5.001 1.00 12.22 H new ATOM 1032 N ASN A 67 6.271 11.178 -4.976 1.00 11.55 N ATOM 1033 CA ASN A 67 7.507 10.969 -5.722 1.00 15.23 C ATOM 1034 C ASN A 67 7.235 10.219 -7.022 1.00 64.24 C ATOM 1035 O ASN A 67 7.939 10.405 -8.015 1.00 61.44 O ATOM 1036 CB ASN A 67 8.514 10.191 -4.873 1.00 20.14 C ATOM 1037 CG ASN A 67 8.057 8.774 -4.587 1.00 74.45 C ATOM 1038 OD1 ASN A 67 8.441 7.833 -5.282 1.00 73.43 O ATOM 1039 ND2 ASN A 67 7.231 8.616 -3.559 1.00 24.13 N ATOM 0 H ASN A 67 6.272 10.779 -4.037 1.00 11.55 H new ATOM 0 HA ASN A 67 7.926 11.945 -5.966 1.00 15.23 H new ATOM 0 HB2 ASN A 67 9.474 10.163 -5.388 1.00 20.14 H new ATOM 0 HB3 ASN A 67 8.673 10.716 -3.931 1.00 20.14 H new ATOM 0 HD21 ASN A 67 6.889 7.686 -3.318 1.00 24.13 H new ATOM 0 HD22 ASN A 67 6.939 9.425 -3.010 1.00 24.13 H new ATOM 1046 N GLU A 68 6.210 9.374 -7.010 1.00 2.34 N ATOM 1047 CA GLU A 68 5.847 8.597 -8.189 1.00 64.21 C ATOM 1048 C GLU A 68 5.087 9.456 -9.194 1.00 23.15 C ATOM 1049 O GLU A 68 4.847 9.041 -10.328 1.00 62.10 O ATOM 1050 CB GLU A 68 4.999 7.388 -7.789 1.00 13.03 C ATOM 1051 CG GLU A 68 5.689 6.457 -6.805 1.00 32.42 C ATOM 1052 CD GLU A 68 6.275 5.230 -7.476 1.00 43.55 C ATOM 1053 OE1 GLU A 68 6.892 5.379 -8.551 1.00 63.23 O1- ATOM 1054 OE2 GLU A 68 6.116 4.121 -6.925 1.00 12.11 O ATOM 0 H GLU A 68 5.616 9.210 -6.197 1.00 2.34 H new ATOM 0 HA GLU A 68 6.766 8.247 -8.659 1.00 64.21 H new ATOM 0 HB2 GLU A 68 4.065 7.739 -7.350 1.00 13.03 H new ATOM 0 HB3 GLU A 68 4.738 6.826 -8.686 1.00 13.03 H new ATOM 0 HG2 GLU A 68 6.483 7.000 -6.292 1.00 32.42 H new ATOM 0 HG3 GLU A 68 4.974 6.144 -6.044 1.00 32.42 H new ATOM 1061 N LYS A 69 4.707 10.657 -8.769 1.00 71.44 N ATOM 1062 CA LYS A 69 3.973 11.577 -9.630 1.00 40.30 C ATOM 1063 C LYS A 69 2.696 10.928 -10.158 1.00 12.13 C ATOM 1064 O LYS A 69 2.183 11.310 -11.209 1.00 32.33 O ATOM 1065 CB LYS A 69 4.851 12.023 -10.801 1.00 41.01 C ATOM 1066 CG LYS A 69 5.799 13.158 -10.452 1.00 21.00 C ATOM 1067 CD LYS A 69 6.809 13.402 -11.561 1.00 71.15 C ATOM 1068 CE LYS A 69 7.655 14.634 -11.282 1.00 4.11 C ATOM 1069 NZ LYS A 69 8.361 15.110 -12.504 1.00 61.00 N1+ ATOM 0 H LYS A 69 4.896 11.016 -7.833 1.00 71.44 H new ATOM 0 HA LYS A 69 3.698 12.449 -9.036 1.00 40.30 H new ATOM 0 HB2 LYS A 69 5.432 11.171 -11.154 1.00 41.01 H new ATOM 0 HB3 LYS A 69 4.211 12.336 -11.626 1.00 41.01 H new ATOM 0 HG2 LYS A 69 5.227 14.069 -10.272 1.00 21.00 H new ATOM 0 HG3 LYS A 69 6.324 12.923 -9.526 1.00 21.00 H new ATOM 0 HD2 LYS A 69 7.456 12.531 -11.664 1.00 71.15 H new ATOM 0 HD3 LYS A 69 6.287 13.525 -12.510 1.00 71.15 H new ATOM 0 HE2 LYS A 69 7.020 15.431 -10.896 1.00 4.11 H new ATOM 0 HE3 LYS A 69 8.386 14.405 -10.506 1.00 4.11 H new ATOM 0 HZ1 LYS A 69 8.927 15.951 -12.272 1.00 61.00 H new ATOM 0 HZ2 LYS A 69 8.987 14.359 -12.858 1.00 61.00 H new ATOM 0 HZ3 LYS A 69 7.663 15.353 -13.236 1.00 61.00 H new ATOM 1083 N THR A 70 2.188 9.945 -9.419 1.00 30.31 N ATOM 1084 CA THR A 70 0.973 9.246 -9.812 1.00 22.31 C ATOM 1085 C THR A 70 -0.253 9.855 -9.142 1.00 43.33 C ATOM 1086 O THR A 70 -1.323 9.948 -9.747 1.00 43.31 O ATOM 1087 CB THR A 70 1.047 7.748 -9.456 1.00 53.45 C ATOM 1088 OG1 THR A 70 1.090 7.585 -8.034 1.00 5.25 O ATOM 1089 CG2 THR A 70 2.273 7.104 -10.083 1.00 43.40 C ATOM 0 H THR A 70 2.600 9.617 -8.546 1.00 30.31 H new ATOM 0 HA THR A 70 0.883 9.352 -10.893 1.00 22.31 H new ATOM 0 HB THR A 70 0.157 7.258 -9.851 1.00 53.45 H new ATOM 0 HG1 THR A 70 1.135 6.631 -7.815 1.00 5.25 H new ATOM 0 HG21 THR A 70 2.304 6.047 -9.818 1.00 43.40 H new ATOM 0 HG22 THR A 70 2.223 7.205 -11.167 1.00 43.40 H new ATOM 0 HG23 THR A 70 3.172 7.597 -9.714 1.00 43.40 H new ATOM 1097 N LEU A 71 -0.094 10.271 -7.890 1.00 55.15 N ATOM 1098 CA LEU A 71 -1.188 10.873 -7.139 1.00 63.21 C ATOM 1099 C LEU A 71 -0.906 12.344 -6.848 1.00 74.32 C ATOM 1100 O LEU A 71 0.242 12.736 -6.636 1.00 71.24 O ATOM 1101 CB LEU A 71 -1.411 10.116 -5.828 1.00 51.23 C ATOM 1102 CG LEU A 71 -2.783 10.289 -5.177 1.00 34.13 C ATOM 1103 CD1 LEU A 71 -3.741 9.210 -5.656 1.00 32.00 C ATOM 1104 CD2 LEU A 71 -2.662 10.263 -3.660 1.00 23.13 C ATOM 0 H LEU A 71 0.783 10.202 -7.374 1.00 55.15 H new ATOM 0 HA LEU A 71 -2.090 10.809 -7.747 1.00 63.21 H new ATOM 0 HB2 LEU A 71 -1.251 9.054 -6.013 1.00 51.23 H new ATOM 0 HB3 LEU A 71 -0.650 10.433 -5.115 1.00 51.23 H new ATOM 0 HG LEU A 71 -3.184 11.259 -5.472 1.00 34.13 H new ATOM 0 HD11 LEU A 71 -4.713 9.349 -5.182 1.00 32.00 H new ATOM 0 HD12 LEU A 71 -3.852 9.277 -6.738 1.00 32.00 H new ATOM 0 HD13 LEU A 71 -3.346 8.229 -5.392 1.00 32.00 H new ATOM 0 HD21 LEU A 71 -3.649 10.388 -3.214 1.00 23.13 H new ATOM 0 HD22 LEU A 71 -2.239 9.309 -3.345 1.00 23.13 H new ATOM 0 HD23 LEU A 71 -2.011 11.074 -3.333 1.00 23.13 H new ATOM 1116 N CYS A 72 -1.960 13.153 -6.838 1.00 53.03 N ATOM 1117 CA CYS A 72 -1.826 14.580 -6.573 1.00 32.24 C ATOM 1118 C CYS A 72 -3.038 15.107 -5.809 1.00 44.23 C ATOM 1119 O CYS A 72 -4.099 14.483 -5.799 1.00 42.24 O ATOM 1120 CB CYS A 72 -1.662 15.351 -7.883 1.00 15.44 C ATOM 1121 SG CYS A 72 -0.183 14.886 -8.838 1.00 43.01 S ATOM 0 H CYS A 72 -2.917 12.844 -7.010 1.00 53.03 H new ATOM 0 HA CYS A 72 -0.938 14.728 -5.959 1.00 32.24 H new ATOM 0 HB2 CYS A 72 -2.546 15.190 -8.500 1.00 15.44 H new ATOM 0 HB3 CYS A 72 -1.618 16.417 -7.662 1.00 15.44 H new ATOM 1126 N THR A 73 -2.871 16.259 -5.167 1.00 61.13 N ATOM 1127 CA THR A 73 -3.949 16.870 -4.401 1.00 22.22 C ATOM 1128 C THR A 73 -5.217 16.997 -5.238 1.00 44.15 C ATOM 1129 O THR A 73 -5.182 16.853 -6.459 1.00 61.12 O ATOM 1130 CB THR A 73 -3.549 18.264 -3.881 1.00 35.12 C ATOM 1131 OG1 THR A 73 -2.369 18.718 -4.554 1.00 31.14 O ATOM 1132 CG2 THR A 73 -3.303 18.233 -2.379 1.00 55.11 C ATOM 0 H THR A 73 -1.999 16.788 -5.163 1.00 61.13 H new ATOM 0 HA THR A 73 -4.142 16.215 -3.552 1.00 22.22 H new ATOM 0 HB THR A 73 -4.370 18.952 -4.084 1.00 35.12 H new ATOM 0 HG1 THR A 73 -2.122 19.605 -4.219 1.00 31.14 H new ATOM 0 HG21 THR A 73 -3.022 19.229 -2.036 1.00 55.11 H new ATOM 0 HG22 THR A 73 -4.212 17.916 -1.868 1.00 55.11 H new ATOM 0 HG23 THR A 73 -2.498 17.532 -2.156 1.00 55.11 H new ATOM 1140 N SER A 74 -6.335 17.268 -4.572 1.00 30.10 N ATOM 1141 CA SER A 74 -7.615 17.411 -5.255 1.00 62.43 C ATOM 1142 C SER A 74 -7.618 18.646 -6.150 1.00 35.40 C ATOM 1143 O SER A 74 -6.615 19.352 -6.257 1.00 60.23 O ATOM 1144 CB SER A 74 -8.754 17.500 -4.237 1.00 23.42 C ATOM 1145 OG SER A 74 -10.016 17.379 -4.870 1.00 21.12 O ATOM 0 H SER A 74 -6.380 17.393 -3.561 1.00 30.10 H new ATOM 0 HA SER A 74 -7.766 16.531 -5.880 1.00 62.43 H new ATOM 0 HB2 SER A 74 -8.641 16.713 -3.491 1.00 23.42 H new ATOM 0 HB3 SER A 74 -8.699 18.451 -3.708 1.00 23.42 H new ATOM 0 HG SER A 74 -10.726 17.437 -4.197 1.00 21.12 H new ATOM 1151 N VAL A 75 -8.755 18.903 -6.790 1.00 55.43 N ATOM 1152 CA VAL A 75 -8.892 20.054 -7.674 1.00 11.13 C ATOM 1153 C VAL A 75 -9.695 21.166 -7.009 1.00 25.41 C ATOM 1154 O VAL A 75 -9.586 22.333 -7.383 1.00 24.22 O ATOM 1155 CB VAL A 75 -9.573 19.666 -8.999 1.00 13.53 C ATOM 1156 CG1 VAL A 75 -10.987 19.164 -8.747 1.00 14.01 C ATOM 1157 CG2 VAL A 75 -9.581 20.845 -9.959 1.00 0.01 C ATOM 0 H VAL A 75 -9.595 18.329 -6.712 1.00 55.43 H new ATOM 0 HA VAL A 75 -7.884 20.413 -7.884 1.00 11.13 H new ATOM 0 HB VAL A 75 -9.003 18.858 -9.457 1.00 13.53 H new ATOM 0 HG11 VAL A 75 -11.452 18.895 -9.695 1.00 14.01 H new ATOM 0 HG12 VAL A 75 -10.952 18.289 -8.098 1.00 14.01 H new ATOM 0 HG13 VAL A 75 -11.571 19.949 -8.266 1.00 14.01 H new ATOM 0 HG21 VAL A 75 -10.066 20.553 -10.890 1.00 0.01 H new ATOM 0 HG22 VAL A 75 -10.127 21.675 -9.511 1.00 0.01 H new ATOM 0 HG23 VAL A 75 -8.556 21.153 -10.165 1.00 0.01 H new ATOM 1167 N MET A 76 -10.502 20.795 -6.019 1.00 43.31 N ATOM 1168 CA MET A 76 -11.323 21.762 -5.301 1.00 43.13 C ATOM 1169 C MET A 76 -10.896 21.859 -3.839 1.00 51.03 C ATOM 1170 O MET A 76 -10.552 20.853 -3.215 1.00 70.34 O ATOM 1171 CB MET A 76 -12.800 21.374 -5.388 1.00 71.42 C ATOM 1172 CG MET A 76 -13.079 19.943 -4.958 1.00 32.35 C ATOM 1173 SD MET A 76 -14.827 19.645 -4.630 1.00 71.52 S ATOM 1174 CE MET A 76 -15.560 20.212 -6.162 1.00 75.53 C ATOM 0 H MET A 76 -10.604 19.833 -5.697 1.00 43.31 H new ATOM 0 HA MET A 76 -11.183 22.737 -5.768 1.00 43.13 H new ATOM 0 HB2 MET A 76 -13.383 22.052 -4.764 1.00 71.42 H new ATOM 0 HB3 MET A 76 -13.143 21.510 -6.414 1.00 71.42 H new ATOM 0 HG2 MET A 76 -12.738 19.261 -5.737 1.00 32.35 H new ATOM 0 HG3 MET A 76 -12.501 19.718 -4.061 1.00 32.35 H new ATOM 0 HE1 MET A 76 -16.599 19.885 -6.211 1.00 75.53 H new ATOM 0 HE2 MET A 76 -15.520 21.300 -6.204 1.00 75.53 H new ATOM 0 HE3 MET A 76 -15.008 19.796 -7.005 1.00 75.53 H new TER 1184 MET A 76