USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 327 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 8 CYS SG : rot 161:sc= -11.7! USER MOD Set 1.2: A 13 CYS SG : rot 164:sc= -7.36! USER MOD Set 1.3: A 16 CYS SG : rot 146:sc= -7.6! USER MOD Set 1.4: A 20 CYS SG : rot -113:sc= -6.05! USER MOD Set 1.5: A 41 CYS SG : rot 90:sc= -6.79! USER MOD Set 1.6: A 43 CYS SG : rot 152:sc= -7.03! USER MOD Single : A 1 ILE N :NH3+ 152:sc= -0.147 (180deg=-1.45!) USER MOD Single : A 3 SER OG : rot 63:sc= 1.15 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.749! USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.109 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc=-0.00617 X(o=-0.0062,f=-0.0062) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0142) USER MOD Single : A 24 GLN : amide:sc=-0.00364 K(o=-0.0036,f=-1.2!) USER MOD Single : A 30 ASN : amide:sc= -0.0843 K(o=-0.084,f=-1.1!) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 80:sc= -1.25 USER MOD Single : A 38 HIS : no HD1:sc= -0.458 X(o=-0.46,f=-0.63) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -2.87 X(o=-2.9,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.235 13.556 0.115 1.00 0.00 N ATOM 2 CA ILE A 1 3.690 13.577 0.445 1.00 0.00 C ATOM 3 C ILE A 1 4.507 13.038 -0.735 1.00 0.00 C ATOM 4 O ILE A 1 5.347 12.174 -0.580 1.00 0.00 O ATOM 5 CB ILE A 1 3.831 12.666 1.671 1.00 0.00 C ATOM 6 CG1 ILE A 1 5.301 12.616 2.109 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.349 11.254 1.327 1.00 0.00 C ATOM 8 CD1 ILE A 1 5.466 13.355 3.440 1.00 0.00 C ATOM 0 H1 ILE A 1 1.682 13.454 0.990 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.974 14.444 -0.358 1.00 0.00 H new ATOM 0 H3 ILE A 1 2.034 12.755 -0.517 1.00 0.00 H new ATOM 0 HA ILE A 1 4.057 14.583 0.646 1.00 0.00 H new ATOM 0 HB ILE A 1 3.224 13.063 2.484 1.00 0.00 H new ATOM 0 HG12 ILE A 1 5.625 11.580 2.214 1.00 0.00 H new ATOM 0 HG13 ILE A 1 5.934 13.072 1.347 1.00 0.00 H new ATOM 0 HG21 ILE A 1 3.452 10.611 2.201 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.303 11.290 1.024 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.949 10.854 0.510 1.00 0.00 H new ATOM 0 HD11 ILE A 1 6.511 13.318 3.749 1.00 0.00 H new ATOM 0 HD12 ILE A 1 5.159 14.394 3.320 1.00 0.00 H new ATOM 0 HD13 ILE A 1 4.846 12.879 4.200 1.00 0.00 H new ATOM 22 N GLY A 2 4.264 13.546 -1.914 1.00 0.00 N ATOM 23 CA GLY A 2 5.023 13.068 -3.105 1.00 0.00 C ATOM 24 C GLY A 2 4.264 11.918 -3.770 1.00 0.00 C ATOM 25 O GLY A 2 3.105 12.044 -4.113 1.00 0.00 O ATOM 0 H GLY A 2 3.572 14.271 -2.103 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.159 13.885 -3.814 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.017 12.736 -2.806 1.00 0.00 H new ATOM 29 N SER A 3 4.909 10.796 -3.953 1.00 0.00 N ATOM 30 CA SER A 3 4.226 9.636 -4.596 1.00 0.00 C ATOM 31 C SER A 3 4.833 8.320 -4.101 1.00 0.00 C ATOM 32 O SER A 3 5.710 7.758 -4.726 1.00 0.00 O ATOM 33 CB SER A 3 4.475 9.810 -6.093 1.00 0.00 C ATOM 34 OG SER A 3 5.867 9.690 -6.355 1.00 0.00 O ATOM 0 H SER A 3 5.880 10.633 -3.685 1.00 0.00 H new ATOM 0 HA SER A 3 3.162 9.602 -4.360 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.921 9.058 -6.655 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.114 10.784 -6.423 1.00 0.00 H new ATOM 0 HG SER A 3 6.170 8.791 -6.109 1.00 0.00 H new ATOM 40 N THR A 4 4.369 7.824 -2.985 1.00 0.00 N ATOM 41 CA THR A 4 4.917 6.543 -2.449 1.00 0.00 C ATOM 42 C THR A 4 4.632 5.398 -3.426 1.00 0.00 C ATOM 43 O THR A 4 3.507 4.960 -3.568 1.00 0.00 O ATOM 44 CB THR A 4 4.186 6.322 -1.124 1.00 0.00 C ATOM 45 OG1 THR A 4 4.737 7.179 -0.135 1.00 0.00 O ATOM 46 CG2 THR A 4 4.330 4.862 -0.675 1.00 0.00 C ATOM 0 H THR A 4 3.634 8.250 -2.421 1.00 0.00 H new ATOM 0 HA THR A 4 5.998 6.578 -2.312 1.00 0.00 H new ATOM 0 HB THR A 4 3.128 6.546 -1.259 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.269 7.041 0.715 1.00 0.00 H new ATOM 0 HG21 THR A 4 3.805 4.718 0.269 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.902 4.205 -1.432 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.386 4.624 -0.543 1.00 0.00 H new ATOM 54 N ALA A 5 5.641 4.903 -4.091 1.00 0.00 N ATOM 55 CA ALA A 5 5.418 3.780 -5.044 1.00 0.00 C ATOM 56 C ALA A 5 6.417 2.635 -4.803 1.00 0.00 C ATOM 57 O ALA A 5 6.867 2.011 -5.745 1.00 0.00 O ATOM 58 CB ALA A 5 5.626 4.391 -6.427 1.00 0.00 C ATOM 0 H ALA A 5 6.605 5.226 -4.016 1.00 0.00 H new ATOM 0 HA ALA A 5 4.425 3.345 -4.927 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.479 3.625 -7.189 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.909 5.198 -6.580 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.639 4.787 -6.501 1.00 0.00 H new ATOM 64 N PRO A 6 6.726 2.373 -3.551 1.00 0.00 N ATOM 65 CA PRO A 6 7.665 1.269 -3.224 1.00 0.00 C ATOM 66 C PRO A 6 6.965 -0.076 -3.407 1.00 0.00 C ATOM 67 O PRO A 6 7.594 -1.115 -3.404 1.00 0.00 O ATOM 68 CB PRO A 6 7.996 1.500 -1.754 1.00 0.00 C ATOM 69 CG PRO A 6 6.826 2.252 -1.207 1.00 0.00 C ATOM 70 CD PRO A 6 6.246 3.056 -2.341 1.00 0.00 C ATOM 0 HA PRO A 6 8.552 1.255 -3.858 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.139 0.556 -1.229 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.919 2.070 -1.642 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.082 1.566 -0.802 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.135 2.905 -0.391 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.157 3.074 -2.300 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.584 4.092 -2.308 1.00 0.00 H new ATOM 78 N THR A 7 5.660 -0.063 -3.558 1.00 0.00 N ATOM 79 CA THR A 7 4.904 -1.336 -3.723 1.00 0.00 C ATOM 80 C THR A 7 5.142 -2.222 -2.504 1.00 0.00 C ATOM 81 O THR A 7 6.200 -2.205 -1.906 1.00 0.00 O ATOM 82 CB THR A 7 5.451 -2.000 -4.985 1.00 0.00 C ATOM 83 OG1 THR A 7 6.168 -1.052 -5.766 1.00 0.00 O ATOM 84 CG2 THR A 7 4.295 -2.568 -5.809 1.00 0.00 C ATOM 0 H THR A 7 5.088 0.782 -3.573 1.00 0.00 H new ATOM 0 HA THR A 7 3.831 -1.167 -3.811 1.00 0.00 H new ATOM 0 HB THR A 7 6.125 -2.806 -4.696 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.516 -1.488 -6.572 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.688 -3.041 -6.709 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.755 -3.307 -5.217 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.617 -1.762 -6.089 1.00 0.00 H new ATOM 92 N CYS A 8 4.173 -2.994 -2.127 1.00 0.00 N ATOM 93 CA CYS A 8 4.362 -3.871 -0.947 1.00 0.00 C ATOM 94 C CYS A 8 5.332 -4.988 -1.297 1.00 0.00 C ATOM 95 O CYS A 8 5.030 -5.854 -2.095 1.00 0.00 O ATOM 96 CB CYS A 8 2.983 -4.443 -0.607 1.00 0.00 C ATOM 97 SG CYS A 8 2.284 -5.306 -2.040 1.00 0.00 S ATOM 0 H CYS A 8 3.262 -3.057 -2.581 1.00 0.00 H new ATOM 0 HA CYS A 8 4.774 -3.325 -0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.065 -5.131 0.235 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.315 -3.639 -0.298 1.00 0.00 H new ATOM 0 HG CYS A 8 1.342 -6.110 -1.645 1.00 0.00 H new ATOM 102 N THR A 9 6.494 -4.988 -0.706 1.00 0.00 N ATOM 103 CA THR A 9 7.463 -6.072 -1.011 1.00 0.00 C ATOM 104 C THR A 9 6.740 -7.408 -0.852 1.00 0.00 C ATOM 105 O THR A 9 6.314 -7.765 0.224 1.00 0.00 O ATOM 106 CB THR A 9 8.590 -5.897 0.009 1.00 0.00 C ATOM 107 OG1 THR A 9 8.062 -6.008 1.324 1.00 0.00 O ATOM 108 CG2 THR A 9 9.223 -4.512 -0.180 1.00 0.00 C ATOM 0 H THR A 9 6.811 -4.291 -0.032 1.00 0.00 H new ATOM 0 HA THR A 9 7.866 -6.040 -2.023 1.00 0.00 H new ATOM 0 HB THR A 9 9.346 -6.669 -0.138 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.784 -5.898 1.977 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.028 -4.378 0.543 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.625 -4.430 -1.190 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.466 -3.742 -0.028 1.00 0.00 H new ATOM 116 N TYR A 10 6.547 -8.109 -1.941 1.00 0.00 N ATOM 117 CA TYR A 10 5.795 -9.407 -1.922 1.00 0.00 C ATOM 118 C TYR A 10 6.010 -10.197 -0.618 1.00 0.00 C ATOM 119 O TYR A 10 5.134 -10.917 -0.179 1.00 0.00 O ATOM 120 CB TYR A 10 6.346 -10.185 -3.124 1.00 0.00 C ATOM 121 CG TYR A 10 5.712 -11.558 -3.196 1.00 0.00 C ATOM 122 CD1 TYR A 10 6.127 -12.570 -2.322 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.713 -11.817 -4.141 1.00 0.00 C ATOM 124 CE1 TYR A 10 5.542 -13.840 -2.392 1.00 0.00 C ATOM 125 CE2 TYR A 10 4.127 -13.087 -4.211 1.00 0.00 C ATOM 126 CZ TYR A 10 4.542 -14.098 -3.337 1.00 0.00 C ATOM 127 OH TYR A 10 3.964 -15.350 -3.406 1.00 0.00 O ATOM 0 H TYR A 10 6.885 -7.832 -2.863 1.00 0.00 H new ATOM 0 HA TYR A 10 4.719 -9.240 -1.977 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.146 -9.636 -4.044 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.428 -10.281 -3.039 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.899 -12.371 -1.593 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.394 -11.037 -4.817 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.862 -14.620 -1.717 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.355 -13.286 -4.939 1.00 0.00 H new ATOM 0 HH TYR A 10 3.287 -15.359 -4.115 1.00 0.00 H new ATOM 137 N ASN A 11 7.148 -10.060 0.015 1.00 0.00 N ATOM 138 CA ASN A 11 7.384 -10.798 1.288 1.00 0.00 C ATOM 139 C ASN A 11 6.275 -10.455 2.279 1.00 0.00 C ATOM 140 O ASN A 11 6.037 -11.169 3.234 1.00 0.00 O ATOM 141 CB ASN A 11 8.737 -10.298 1.798 1.00 0.00 C ATOM 142 CG ASN A 11 9.853 -10.850 0.911 1.00 0.00 C ATOM 143 OD1 ASN A 11 10.075 -12.044 0.866 1.00 0.00 O ATOM 144 ND2 ASN A 11 10.573 -10.025 0.200 1.00 0.00 N ATOM 0 H ASN A 11 7.920 -9.470 -0.295 1.00 0.00 H new ATOM 0 HA ASN A 11 7.385 -11.880 1.155 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.759 -9.208 1.793 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.888 -10.615 2.830 1.00 0.00 H new ATOM 0 HD21 ASN A 11 11.322 -10.383 -0.393 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.387 -9.023 0.238 1.00 0.00 H new ATOM 151 N GLU A 12 5.591 -9.363 2.053 1.00 0.00 N ATOM 152 CA GLU A 12 4.496 -8.972 2.970 1.00 0.00 C ATOM 153 C GLU A 12 3.444 -10.084 3.022 1.00 0.00 C ATOM 154 O GLU A 12 3.076 -10.555 4.080 1.00 0.00 O ATOM 155 CB GLU A 12 3.903 -7.692 2.373 1.00 0.00 C ATOM 156 CG GLU A 12 4.869 -6.523 2.592 1.00 0.00 C ATOM 157 CD GLU A 12 5.062 -6.289 4.092 1.00 0.00 C ATOM 158 OE1 GLU A 12 4.253 -5.583 4.671 1.00 0.00 O ATOM 159 OE2 GLU A 12 6.016 -6.820 4.636 1.00 0.00 O ATOM 0 H GLU A 12 5.749 -8.729 1.270 1.00 0.00 H new ATOM 0 HA GLU A 12 4.846 -8.810 3.990 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.718 -7.828 1.308 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.942 -7.474 2.838 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.828 -6.738 2.121 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.477 -5.622 2.121 1.00 0.00 H new ATOM 166 N CYS A 13 2.968 -10.516 1.881 1.00 0.00 N ATOM 167 CA CYS A 13 1.952 -11.611 1.861 1.00 0.00 C ATOM 168 C CYS A 13 2.543 -12.872 2.496 1.00 0.00 C ATOM 169 O CYS A 13 2.086 -13.337 3.522 1.00 0.00 O ATOM 170 CB CYS A 13 1.658 -11.856 0.380 1.00 0.00 C ATOM 171 SG CYS A 13 0.741 -10.454 -0.306 1.00 0.00 S ATOM 0 H CYS A 13 3.239 -10.158 0.965 1.00 0.00 H new ATOM 0 HA CYS A 13 1.051 -11.352 2.417 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.591 -11.994 -0.167 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.080 -12.773 0.262 1.00 0.00 H new ATOM 0 HG CYS A 13 0.788 -10.498 -1.604 1.00 0.00 H new ATOM 176 N ARG A 14 3.565 -13.421 1.889 1.00 0.00 N ATOM 177 CA ARG A 14 4.213 -14.650 2.438 1.00 0.00 C ATOM 178 C ARG A 14 3.161 -15.705 2.799 1.00 0.00 C ATOM 179 O ARG A 14 2.669 -15.752 3.910 1.00 0.00 O ATOM 180 CB ARG A 14 4.952 -14.170 3.686 1.00 0.00 C ATOM 181 CG ARG A 14 5.791 -15.313 4.260 1.00 0.00 C ATOM 182 CD ARG A 14 5.036 -15.977 5.414 1.00 0.00 C ATOM 183 NE ARG A 14 6.090 -16.369 6.390 1.00 0.00 N ATOM 184 CZ ARG A 14 6.710 -15.453 7.085 1.00 0.00 C ATOM 185 NH1 ARG A 14 6.026 -14.606 7.805 1.00 0.00 N ATOM 186 NH2 ARG A 14 8.013 -15.385 7.061 1.00 0.00 N ATOM 0 H ARG A 14 3.982 -13.066 1.028 1.00 0.00 H new ATOM 0 HA ARG A 14 4.882 -15.122 1.718 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.593 -13.324 3.438 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.238 -13.820 4.431 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.005 -16.046 3.482 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.750 -14.932 4.611 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.318 -15.290 5.863 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.474 -16.845 5.070 1.00 0.00 H new ATOM 0 HE ARG A 14 6.328 -17.353 6.516 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.008 -14.659 7.825 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.510 -13.891 8.348 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.548 -16.047 6.499 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.496 -14.669 7.604 1.00 0.00 H new ATOM 200 N GLY A 15 2.814 -16.550 1.864 1.00 0.00 N ATOM 201 CA GLY A 15 1.797 -17.603 2.145 1.00 0.00 C ATOM 202 C GLY A 15 1.023 -17.920 0.865 1.00 0.00 C ATOM 203 O GLY A 15 1.056 -19.028 0.368 1.00 0.00 O ATOM 0 H GLY A 15 3.192 -16.555 0.917 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.284 -18.503 2.520 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.112 -17.264 2.922 1.00 0.00 H new ATOM 207 N CYS A 16 0.328 -16.954 0.327 1.00 0.00 N ATOM 208 CA CYS A 16 -0.449 -17.193 -0.920 1.00 0.00 C ATOM 209 C CYS A 16 0.493 -17.570 -2.068 1.00 0.00 C ATOM 210 O CYS A 16 1.700 -17.518 -1.935 1.00 0.00 O ATOM 211 CB CYS A 16 -1.149 -15.863 -1.203 1.00 0.00 C ATOM 212 SG CYS A 16 0.080 -14.550 -1.434 1.00 0.00 S ATOM 0 H CYS A 16 0.266 -16.007 0.700 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.160 -18.013 -0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.770 -15.952 -2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.813 -15.609 -0.377 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.353 -13.701 -2.318 1.00 0.00 H new ATOM 217 N ARG A 17 -0.051 -17.953 -3.194 1.00 0.00 N ATOM 218 CA ARG A 17 0.812 -18.337 -4.348 1.00 0.00 C ATOM 219 C ARG A 17 0.557 -17.414 -5.545 1.00 0.00 C ATOM 220 O ARG A 17 1.390 -17.275 -6.419 1.00 0.00 O ATOM 221 CB ARG A 17 0.403 -19.773 -4.683 1.00 0.00 C ATOM 222 CG ARG A 17 1.275 -20.302 -5.825 1.00 0.00 C ATOM 223 CD ARG A 17 2.114 -21.481 -5.328 1.00 0.00 C ATOM 224 NE ARG A 17 3.357 -20.869 -4.780 1.00 0.00 N ATOM 225 CZ ARG A 17 4.220 -21.610 -4.140 1.00 0.00 C ATOM 226 NH1 ARG A 17 4.805 -22.605 -4.751 1.00 0.00 N ATOM 227 NH2 ARG A 17 4.500 -21.357 -2.891 1.00 0.00 N ATOM 0 H ARG A 17 -1.055 -18.016 -3.363 1.00 0.00 H new ATOM 0 HA ARG A 17 1.873 -18.254 -4.111 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.513 -20.408 -3.804 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.648 -19.805 -4.970 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.648 -20.615 -6.659 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.926 -19.510 -6.195 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.583 -22.048 -4.563 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.340 -22.174 -6.139 1.00 0.00 H new ATOM 0 HE ARG A 17 3.533 -19.872 -4.905 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.587 -22.803 -5.728 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.480 -23.185 -4.251 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.044 -20.579 -2.414 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.175 -21.937 -2.392 1.00 0.00 H new ATOM 241 N TYR A 18 -0.588 -16.785 -5.595 1.00 0.00 N ATOM 242 CA TYR A 18 -0.892 -15.876 -6.741 1.00 0.00 C ATOM 243 C TYR A 18 0.087 -14.698 -6.761 1.00 0.00 C ATOM 244 O TYR A 18 1.200 -14.795 -6.281 1.00 0.00 O ATOM 245 CB TYR A 18 -2.322 -15.390 -6.495 1.00 0.00 C ATOM 246 CG TYR A 18 -3.266 -16.567 -6.532 1.00 0.00 C ATOM 247 CD1 TYR A 18 -3.251 -17.441 -7.625 1.00 0.00 C ATOM 248 CD2 TYR A 18 -4.157 -16.781 -5.475 1.00 0.00 C ATOM 249 CE1 TYR A 18 -4.127 -18.530 -7.661 1.00 0.00 C ATOM 250 CE2 TYR A 18 -5.033 -17.871 -5.511 1.00 0.00 C ATOM 251 CZ TYR A 18 -5.018 -18.747 -6.603 1.00 0.00 C ATOM 252 OH TYR A 18 -5.882 -19.822 -6.639 1.00 0.00 O ATOM 0 H TYR A 18 -1.325 -16.861 -4.894 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.795 -16.379 -7.703 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.386 -14.889 -5.529 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.605 -14.659 -7.253 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.563 -17.274 -8.440 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.169 -16.106 -4.632 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.116 -19.204 -8.505 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.722 -18.037 -4.696 1.00 0.00 H new ATOM 0 HH TYR A 18 -6.431 -19.828 -5.827 1.00 0.00 H new ATOM 262 N LYS A 19 -0.318 -13.588 -7.318 1.00 0.00 N ATOM 263 CA LYS A 19 0.585 -12.402 -7.379 1.00 0.00 C ATOM 264 C LYS A 19 0.239 -11.425 -6.252 1.00 0.00 C ATOM 265 O LYS A 19 -0.867 -11.416 -5.747 1.00 0.00 O ATOM 266 CB LYS A 19 0.310 -11.766 -8.745 1.00 0.00 C ATOM 267 CG LYS A 19 0.475 -12.815 -9.852 1.00 0.00 C ATOM 268 CD LYS A 19 1.780 -12.560 -10.609 1.00 0.00 C ATOM 269 CE LYS A 19 1.889 -13.535 -11.784 1.00 0.00 C ATOM 270 NZ LYS A 19 2.433 -14.788 -11.192 1.00 0.00 N ATOM 0 H LYS A 19 -1.239 -13.451 -7.735 1.00 0.00 H new ATOM 0 HA LYS A 19 1.635 -12.670 -7.260 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.700 -11.356 -8.768 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.995 -10.936 -8.914 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.483 -13.816 -9.420 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.370 -12.770 -10.539 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.807 -11.533 -10.972 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.631 -12.684 -9.940 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.917 -13.706 -12.247 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.548 -13.146 -12.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.632 -15.472 -11.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.311 -14.576 -10.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.736 -15.193 -10.535 1.00 0.00 H new ATOM 284 N CYS A 20 1.173 -10.602 -5.852 1.00 0.00 N ATOM 285 CA CYS A 20 0.884 -9.633 -4.755 1.00 0.00 C ATOM 286 C CYS A 20 1.134 -8.196 -5.220 1.00 0.00 C ATOM 287 O CYS A 20 1.978 -7.933 -6.054 1.00 0.00 O ATOM 288 CB CYS A 20 1.846 -10.002 -3.626 1.00 0.00 C ATOM 289 SG CYS A 20 1.181 -11.409 -2.703 1.00 0.00 S ATOM 0 H CYS A 20 2.117 -10.559 -6.235 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.158 -9.683 -4.438 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.825 -10.252 -4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.986 -9.150 -2.960 1.00 0.00 H new ATOM 0 HG CYS A 20 0.865 -11.029 -1.501 1.00 0.00 H new ATOM 294 N ARG A 21 0.400 -7.269 -4.672 1.00 0.00 N ATOM 295 CA ARG A 21 0.565 -5.836 -5.047 1.00 0.00 C ATOM 296 C ARG A 21 -0.148 -4.977 -4.011 1.00 0.00 C ATOM 297 O ARG A 21 -1.078 -5.419 -3.369 1.00 0.00 O ATOM 298 CB ARG A 21 -0.096 -5.695 -6.413 1.00 0.00 C ATOM 299 CG ARG A 21 0.751 -4.780 -7.300 1.00 0.00 C ATOM 300 CD ARG A 21 1.730 -5.623 -8.119 1.00 0.00 C ATOM 301 NE ARG A 21 1.677 -5.048 -9.491 1.00 0.00 N ATOM 302 CZ ARG A 21 0.658 -5.301 -10.266 1.00 0.00 C ATOM 303 NH1 ARG A 21 0.290 -6.535 -10.479 1.00 0.00 N ATOM 304 NH2 ARG A 21 0.006 -4.320 -10.829 1.00 0.00 N ATOM 0 H ARG A 21 -0.318 -7.446 -3.970 1.00 0.00 H new ATOM 0 HA ARG A 21 1.608 -5.522 -5.084 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.202 -6.674 -6.880 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.099 -5.284 -6.302 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.108 -4.203 -7.965 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.297 -4.065 -6.685 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.738 -5.570 -7.707 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.441 -6.674 -8.120 1.00 0.00 H new ATOM 0 HE ARG A 21 2.437 -4.456 -9.825 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.799 -7.302 -10.040 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.507 -6.732 -11.085 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.293 -3.355 -10.663 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.790 -4.518 -11.435 1.00 0.00 H new ATOM 318 N ALA A 22 0.282 -3.765 -3.827 1.00 0.00 N ATOM 319 CA ALA A 22 -0.381 -2.906 -2.811 1.00 0.00 C ATOM 320 C ALA A 22 -0.906 -1.622 -3.447 1.00 0.00 C ATOM 321 O ALA A 22 -0.399 -1.155 -4.448 1.00 0.00 O ATOM 322 CB ALA A 22 0.708 -2.606 -1.785 1.00 0.00 C ATOM 0 H ALA A 22 1.057 -3.333 -4.330 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.244 -3.393 -2.358 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.300 -1.974 -0.996 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.067 -3.540 -1.352 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.535 -2.090 -2.273 1.00 0.00 H new ATOM 328 N GLU A 23 -1.925 -1.054 -2.866 1.00 0.00 N ATOM 329 CA GLU A 23 -2.505 0.200 -3.424 1.00 0.00 C ATOM 330 C GLU A 23 -3.096 1.051 -2.299 1.00 0.00 C ATOM 331 O GLU A 23 -3.271 0.591 -1.188 1.00 0.00 O ATOM 332 CB GLU A 23 -3.603 -0.264 -4.386 1.00 0.00 C ATOM 333 CG GLU A 23 -4.581 -1.181 -3.648 1.00 0.00 C ATOM 334 CD GLU A 23 -6.014 -0.848 -4.065 1.00 0.00 C ATOM 335 OE1 GLU A 23 -6.504 0.190 -3.653 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.599 -1.638 -4.788 1.00 0.00 O ATOM 0 H GLU A 23 -2.383 -1.405 -2.025 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.759 0.815 -3.928 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.133 0.598 -4.791 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.161 -0.792 -5.231 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.359 -2.224 -3.875 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.468 -1.058 -2.571 1.00 0.00 H new ATOM 343 N GLN A 24 -3.401 2.288 -2.579 1.00 0.00 N ATOM 344 CA GLN A 24 -3.974 3.173 -1.529 1.00 0.00 C ATOM 345 C GLN A 24 -5.450 2.843 -1.299 1.00 0.00 C ATOM 346 O GLN A 24 -6.277 3.001 -2.176 1.00 0.00 O ATOM 347 CB GLN A 24 -3.821 4.593 -2.077 1.00 0.00 C ATOM 348 CG GLN A 24 -3.473 5.546 -0.932 1.00 0.00 C ATOM 349 CD GLN A 24 -3.169 6.935 -1.498 1.00 0.00 C ATOM 350 OE1 GLN A 24 -2.657 7.059 -2.593 1.00 0.00 O ATOM 351 NE2 GLN A 24 -3.467 7.992 -0.793 1.00 0.00 N ATOM 0 H GLN A 24 -3.277 2.724 -3.493 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.471 3.049 -0.570 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.040 4.619 -2.836 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.745 4.910 -2.560 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.302 5.603 -0.227 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.611 5.170 -0.381 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.897 7.887 0.126 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.270 8.923 -1.161 1.00 0.00 H new ATOM 360 N VAL A 25 -5.786 2.388 -0.121 1.00 0.00 N ATOM 361 CA VAL A 25 -7.211 2.053 0.173 1.00 0.00 C ATOM 362 C VAL A 25 -7.848 3.161 1.024 1.00 0.00 C ATOM 363 O VAL A 25 -7.669 3.200 2.225 1.00 0.00 O ATOM 364 CB VAL A 25 -7.161 0.727 0.943 1.00 0.00 C ATOM 365 CG1 VAL A 25 -6.408 0.909 2.267 1.00 0.00 C ATOM 366 CG2 VAL A 25 -8.589 0.258 1.230 1.00 0.00 C ATOM 0 H VAL A 25 -5.136 2.234 0.650 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.813 1.967 -0.731 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.639 -0.016 0.340 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.380 -0.040 2.803 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.390 1.241 2.064 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.918 1.655 2.876 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.559 -0.684 1.777 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.105 1.009 1.828 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.121 0.115 0.289 1.00 0.00 H new ATOM 376 N PRO A 26 -8.571 4.038 0.374 1.00 0.00 N ATOM 377 CA PRO A 26 -9.226 5.155 1.095 1.00 0.00 C ATOM 378 C PRO A 26 -10.374 4.637 1.957 1.00 0.00 C ATOM 379 O PRO A 26 -11.492 4.489 1.503 1.00 0.00 O ATOM 380 CB PRO A 26 -9.740 6.057 -0.023 1.00 0.00 C ATOM 381 CG PRO A 26 -9.895 5.153 -1.203 1.00 0.00 C ATOM 382 CD PRO A 26 -8.847 4.079 -1.069 1.00 0.00 C ATOM 0 HA PRO A 26 -8.553 5.677 1.775 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -10.689 6.520 0.247 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -9.039 6.865 -0.233 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -10.894 4.717 -1.228 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -9.765 5.706 -2.133 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -9.210 3.118 -1.435 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.951 4.320 -1.641 1.00 0.00 H new ATOM 390 N VAL A 27 -10.103 4.366 3.203 1.00 0.00 N ATOM 391 CA VAL A 27 -11.169 3.862 4.111 1.00 0.00 C ATOM 392 C VAL A 27 -11.823 5.034 4.846 1.00 0.00 C ATOM 393 O VAL A 27 -11.235 6.086 4.997 1.00 0.00 O ATOM 394 CB VAL A 27 -10.447 2.945 5.097 1.00 0.00 C ATOM 395 CG1 VAL A 27 -11.464 2.335 6.058 1.00 0.00 C ATOM 396 CG2 VAL A 27 -9.739 1.824 4.330 1.00 0.00 C ATOM 0 H VAL A 27 -9.184 4.473 3.633 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.960 3.338 3.575 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.712 3.522 5.658 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.951 1.680 6.763 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.971 3.130 6.604 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.197 1.758 5.494 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.224 1.170 5.034 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.474 1.246 3.769 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.014 2.257 3.640 1.00 0.00 H new ATOM 406 N GLU A 28 -13.036 4.860 5.302 1.00 0.00 N ATOM 407 CA GLU A 28 -13.741 5.964 6.026 1.00 0.00 C ATOM 408 C GLU A 28 -13.919 7.172 5.097 1.00 0.00 C ATOM 409 O GLU A 28 -13.062 7.483 4.295 1.00 0.00 O ATOM 410 CB GLU A 28 -12.838 6.322 7.213 1.00 0.00 C ATOM 411 CG GLU A 28 -13.640 6.232 8.514 1.00 0.00 C ATOM 412 CD GLU A 28 -14.204 7.610 8.863 1.00 0.00 C ATOM 413 OE1 GLU A 28 -13.418 8.533 9.001 1.00 0.00 O ATOM 414 OE2 GLU A 28 -15.413 7.719 8.987 1.00 0.00 O ATOM 0 H GLU A 28 -13.572 3.998 5.205 1.00 0.00 H new ATOM 0 HA GLU A 28 -14.735 5.666 6.358 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.986 5.644 7.252 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -12.439 7.329 7.089 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -14.451 5.513 8.404 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -13.003 5.873 9.322 1.00 0.00 H new ATOM 421 N GLY A 29 -15.031 7.850 5.197 1.00 0.00 N ATOM 422 CA GLY A 29 -15.268 9.029 4.318 1.00 0.00 C ATOM 423 C GLY A 29 -14.244 10.121 4.629 1.00 0.00 C ATOM 424 O GLY A 29 -13.787 10.258 5.748 1.00 0.00 O ATOM 0 H GLY A 29 -15.785 7.637 5.850 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -15.193 8.735 3.271 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -16.278 9.410 4.470 1.00 0.00 H new ATOM 428 N ASN A 30 -13.879 10.899 3.644 1.00 0.00 N ATOM 429 CA ASN A 30 -12.885 11.983 3.871 1.00 0.00 C ATOM 430 C ASN A 30 -13.568 13.239 4.431 1.00 0.00 C ATOM 431 O ASN A 30 -12.913 14.179 4.836 1.00 0.00 O ATOM 432 CB ASN A 30 -12.282 12.266 2.492 1.00 0.00 C ATOM 433 CG ASN A 30 -13.380 12.722 1.529 1.00 0.00 C ATOM 434 OD1 ASN A 30 -14.002 11.912 0.872 1.00 0.00 O ATOM 435 ND2 ASN A 30 -13.646 13.994 1.416 1.00 0.00 N ATOM 0 H ASN A 30 -14.230 10.828 2.689 1.00 0.00 H new ATOM 0 HA ASN A 30 -12.126 11.693 4.598 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -11.514 13.035 2.572 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.797 11.369 2.106 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -14.376 14.308 0.776 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -13.124 14.675 1.967 1.00 0.00 H new ATOM 442 N ASP A 31 -14.876 13.264 4.455 1.00 0.00 N ATOM 443 CA ASP A 31 -15.595 14.462 4.987 1.00 0.00 C ATOM 444 C ASP A 31 -15.082 14.822 6.390 1.00 0.00 C ATOM 445 O ASP A 31 -14.666 15.941 6.621 1.00 0.00 O ATOM 446 CB ASP A 31 -17.068 14.054 5.039 1.00 0.00 C ATOM 447 CG ASP A 31 -17.801 14.621 3.821 1.00 0.00 C ATOM 448 OD1 ASP A 31 -17.262 14.518 2.731 1.00 0.00 O ATOM 449 OD2 ASP A 31 -18.886 15.148 4.000 1.00 0.00 O ATOM 0 H ASP A 31 -15.477 12.507 4.129 1.00 0.00 H new ATOM 0 HA ASP A 31 -15.438 15.342 4.363 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -17.155 12.968 5.055 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -17.526 14.424 5.956 1.00 0.00 H new ATOM 454 N PRO A 32 -15.124 13.865 7.284 1.00 0.00 N ATOM 455 CA PRO A 32 -14.649 14.105 8.668 1.00 0.00 C ATOM 456 C PRO A 32 -13.120 14.179 8.699 1.00 0.00 C ATOM 457 O PRO A 32 -12.479 14.346 7.681 1.00 0.00 O ATOM 458 CB PRO A 32 -15.154 12.888 9.438 1.00 0.00 C ATOM 459 CG PRO A 32 -15.307 11.812 8.411 1.00 0.00 C ATOM 460 CD PRO A 32 -15.607 12.489 7.098 1.00 0.00 C ATOM 0 HA PRO A 32 -15.007 15.044 9.089 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -14.449 12.593 10.215 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -16.103 13.100 9.931 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -14.396 11.217 8.338 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -16.112 11.130 8.685 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -15.097 11.996 6.270 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -16.673 12.468 6.873 1.00 0.00 H new ATOM 468 N ILE A 33 -12.532 14.057 9.860 1.00 0.00 N ATOM 469 CA ILE A 33 -11.041 14.120 9.956 1.00 0.00 C ATOM 470 C ILE A 33 -10.404 13.076 9.030 1.00 0.00 C ATOM 471 O ILE A 33 -10.947 12.011 8.816 1.00 0.00 O ATOM 472 CB ILE A 33 -10.722 13.812 11.423 1.00 0.00 C ATOM 473 CG1 ILE A 33 -9.204 13.855 11.635 1.00 0.00 C ATOM 474 CG2 ILE A 33 -11.254 12.423 11.791 1.00 0.00 C ATOM 475 CD1 ILE A 33 -8.892 14.541 12.967 1.00 0.00 C ATOM 0 H ILE A 33 -13.018 13.917 10.746 1.00 0.00 H new ATOM 0 HA ILE A 33 -10.648 15.090 9.652 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.200 14.557 12.059 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.797 12.844 11.631 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.727 14.394 10.816 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -11.024 12.210 12.835 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.334 12.396 11.645 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -10.783 11.673 11.156 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.813 14.571 13.117 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.285 15.558 12.953 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -9.356 13.984 13.781 1.00 0.00 H new ATOM 487 N ASN A 34 -9.258 13.378 8.478 1.00 0.00 N ATOM 488 CA ASN A 34 -8.588 12.407 7.564 1.00 0.00 C ATOM 489 C ASN A 34 -7.954 11.265 8.375 1.00 0.00 C ATOM 490 O ASN A 34 -8.645 10.389 8.859 1.00 0.00 O ATOM 491 CB ASN A 34 -7.529 13.228 6.824 1.00 0.00 C ATOM 492 CG ASN A 34 -8.215 14.302 5.979 1.00 0.00 C ATOM 493 OD1 ASN A 34 -8.472 15.392 6.452 1.00 0.00 O ATOM 494 ND2 ASN A 34 -8.526 14.040 4.739 1.00 0.00 N ATOM 0 H ASN A 34 -8.757 14.255 8.621 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.282 11.936 6.868 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -6.849 13.692 7.538 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.929 12.578 6.188 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -8.984 14.750 4.167 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.311 13.126 4.341 1.00 0.00 H new ATOM 501 N SER A 35 -6.650 11.261 8.534 1.00 0.00 N ATOM 502 CA SER A 35 -5.989 10.171 9.317 1.00 0.00 C ATOM 503 C SER A 35 -6.442 8.795 8.814 1.00 0.00 C ATOM 504 O SER A 35 -6.977 7.996 9.558 1.00 0.00 O ATOM 505 CB SER A 35 -6.432 10.395 10.761 1.00 0.00 C ATOM 506 OG SER A 35 -5.292 10.680 11.562 1.00 0.00 O ATOM 0 H SER A 35 -6.017 11.966 8.155 1.00 0.00 H new ATOM 0 HA SER A 35 -4.904 10.194 9.217 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.142 11.220 10.812 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.944 9.510 11.138 1.00 0.00 H new ATOM 0 HG SER A 35 -5.572 10.826 12.490 1.00 0.00 H new ATOM 512 N ALA A 36 -6.232 8.514 7.555 1.00 0.00 N ATOM 513 CA ALA A 36 -6.647 7.194 7.002 1.00 0.00 C ATOM 514 C ALA A 36 -6.129 7.029 5.571 1.00 0.00 C ATOM 515 O ALA A 36 -5.170 7.659 5.169 1.00 0.00 O ATOM 516 CB ALA A 36 -8.178 7.217 7.018 1.00 0.00 C ATOM 0 H ALA A 36 -5.790 9.144 6.885 1.00 0.00 H new ATOM 0 HA ALA A 36 -6.246 6.363 7.582 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -8.560 6.275 6.624 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -8.529 7.351 8.041 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -8.536 8.041 6.400 1.00 0.00 H new ATOM 522 N TYR A 37 -6.760 6.182 4.802 1.00 0.00 N ATOM 523 CA TYR A 37 -6.318 5.958 3.388 1.00 0.00 C ATOM 524 C TYR A 37 -4.819 5.635 3.352 1.00 0.00 C ATOM 525 O TYR A 37 -3.994 6.502 3.140 1.00 0.00 O ATOM 526 CB TYR A 37 -6.600 7.270 2.628 1.00 0.00 C ATOM 527 CG TYR A 37 -7.628 8.113 3.357 1.00 0.00 C ATOM 528 CD1 TYR A 37 -8.956 7.679 3.462 1.00 0.00 C ATOM 529 CD2 TYR A 37 -7.245 9.332 3.930 1.00 0.00 C ATOM 530 CE1 TYR A 37 -9.897 8.464 4.138 1.00 0.00 C ATOM 531 CE2 TYR A 37 -8.187 10.116 4.605 1.00 0.00 C ATOM 532 CZ TYR A 37 -9.512 9.682 4.709 1.00 0.00 C ATOM 533 OH TYR A 37 -10.441 10.455 5.377 1.00 0.00 O ATOM 0 H TYR A 37 -7.568 5.631 5.092 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.848 5.120 2.935 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.675 7.835 2.516 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -6.958 7.043 1.624 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -9.253 6.739 3.021 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -6.221 9.667 3.851 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -10.921 8.130 4.219 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -7.891 11.056 5.046 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.573 10.100 6.281 1.00 0.00 H new ATOM 543 N HIS A 38 -4.461 4.394 3.569 1.00 0.00 N ATOM 544 CA HIS A 38 -3.021 4.015 3.559 1.00 0.00 C ATOM 545 C HIS A 38 -2.729 3.007 2.445 1.00 0.00 C ATOM 546 O HIS A 38 -3.558 2.739 1.599 1.00 0.00 O ATOM 547 CB HIS A 38 -2.767 3.372 4.925 1.00 0.00 C ATOM 548 CG HIS A 38 -3.896 2.445 5.291 1.00 0.00 C ATOM 549 ND1 HIS A 38 -4.012 1.172 4.753 1.00 0.00 N ATOM 550 CD2 HIS A 38 -4.966 2.591 6.139 1.00 0.00 C ATOM 551 CE1 HIS A 38 -5.115 0.609 5.278 1.00 0.00 C ATOM 552 NE2 HIS A 38 -5.734 1.431 6.130 1.00 0.00 N ATOM 0 H HIS A 38 -5.108 3.627 3.753 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.381 4.879 3.380 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.828 2.820 4.904 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.664 4.147 5.685 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.179 3.473 6.725 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -5.459 -0.387 5.040 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -6.586 1.248 6.660 1.00 0.00 H new ATOM 560 N TYR A 39 -1.548 2.445 2.450 1.00 0.00 N ATOM 561 CA TYR A 39 -1.182 1.445 1.404 1.00 0.00 C ATOM 562 C TYR A 39 -1.225 0.033 1.997 1.00 0.00 C ATOM 563 O TYR A 39 -0.687 -0.221 3.057 1.00 0.00 O ATOM 564 CB TYR A 39 0.244 1.811 0.987 1.00 0.00 C ATOM 565 CG TYR A 39 0.216 2.582 -0.313 1.00 0.00 C ATOM 566 CD1 TYR A 39 0.190 1.897 -1.536 1.00 0.00 C ATOM 567 CD2 TYR A 39 0.216 3.983 -0.297 1.00 0.00 C ATOM 568 CE1 TYR A 39 0.163 2.613 -2.738 1.00 0.00 C ATOM 569 CE2 TYR A 39 0.189 4.697 -1.501 1.00 0.00 C ATOM 570 CZ TYR A 39 0.163 4.013 -2.721 1.00 0.00 C ATOM 571 OH TYR A 39 0.137 4.718 -3.907 1.00 0.00 O ATOM 0 H TYR A 39 -0.819 2.637 3.137 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.867 1.458 0.556 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.718 2.409 1.765 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.842 0.907 0.871 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.191 0.817 -1.550 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.237 4.512 0.644 1.00 0.00 H new ATOM 0 HE1 TYR A 39 0.142 2.085 -3.680 1.00 0.00 H new ATOM 0 HE2 TYR A 39 0.188 5.777 -1.488 1.00 0.00 H new ATOM 0 HH TYR A 39 0.140 5.679 -3.716 1.00 0.00 H new ATOM 581 N ARG A 40 -1.865 -0.885 1.323 1.00 0.00 N ATOM 582 CA ARG A 40 -1.949 -2.283 1.847 1.00 0.00 C ATOM 583 C ARG A 40 -1.537 -3.279 0.760 1.00 0.00 C ATOM 584 O ARG A 40 -1.689 -3.017 -0.416 1.00 0.00 O ATOM 585 CB ARG A 40 -3.419 -2.482 2.229 1.00 0.00 C ATOM 586 CG ARG A 40 -4.319 -2.000 1.087 1.00 0.00 C ATOM 587 CD ARG A 40 -5.580 -2.864 1.027 1.00 0.00 C ATOM 588 NE ARG A 40 -6.092 -2.698 -0.362 1.00 0.00 N ATOM 589 CZ ARG A 40 -7.377 -2.603 -0.578 1.00 0.00 C ATOM 590 NH1 ARG A 40 -8.189 -3.489 -0.070 1.00 0.00 N ATOM 591 NH2 ARG A 40 -7.847 -1.624 -1.301 1.00 0.00 N ATOM 0 H ARG A 40 -2.334 -0.729 0.431 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.285 -2.445 2.696 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.611 -3.535 2.437 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.646 -1.930 3.141 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.589 -0.955 1.240 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.783 -2.055 0.140 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.354 -3.908 1.243 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.317 -2.539 1.761 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.439 -2.658 -1.145 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.820 -4.254 0.495 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.193 -3.416 -0.238 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.211 -0.932 -1.698 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.850 -1.550 -1.469 1.00 0.00 H new ATOM 605 N CYS A 41 -1.014 -4.416 1.146 1.00 0.00 N ATOM 606 CA CYS A 41 -0.586 -5.431 0.135 1.00 0.00 C ATOM 607 C CYS A 41 -1.684 -6.476 -0.085 1.00 0.00 C ATOM 608 O CYS A 41 -2.126 -7.129 0.841 1.00 0.00 O ATOM 609 CB CYS A 41 0.658 -6.091 0.734 1.00 0.00 C ATOM 610 SG CYS A 41 1.410 -7.187 -0.495 1.00 0.00 S ATOM 0 H CYS A 41 -0.865 -4.685 2.118 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.386 -4.975 -0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.373 -5.329 1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.389 -6.657 1.626 1.00 0.00 H new ATOM 0 HG CYS A 41 2.275 -6.520 -1.200 1.00 0.00 H new ATOM 615 N VAL A 42 -2.120 -6.643 -1.305 1.00 0.00 N ATOM 616 CA VAL A 42 -3.176 -7.644 -1.595 1.00 0.00 C ATOM 617 C VAL A 42 -2.615 -8.750 -2.492 1.00 0.00 C ATOM 618 O VAL A 42 -1.658 -8.548 -3.214 1.00 0.00 O ATOM 619 CB VAL A 42 -4.262 -6.862 -2.328 1.00 0.00 C ATOM 620 CG1 VAL A 42 -4.855 -5.804 -1.395 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.672 -6.176 -3.564 1.00 0.00 C ATOM 0 H VAL A 42 -1.785 -6.123 -2.116 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.555 -8.125 -0.693 1.00 0.00 H new ATOM 0 HB VAL A 42 -5.045 -7.553 -2.640 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.630 -5.248 -1.922 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.288 -6.291 -0.521 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.070 -5.119 -1.076 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.455 -5.621 -4.080 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.882 -5.490 -3.257 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.258 -6.929 -4.235 1.00 0.00 H new ATOM 631 N CYS A 43 -3.202 -9.915 -2.453 1.00 0.00 N ATOM 632 CA CYS A 43 -2.705 -11.027 -3.300 1.00 0.00 C ATOM 633 C CYS A 43 -3.811 -11.521 -4.237 1.00 0.00 C ATOM 634 O CYS A 43 -4.708 -12.234 -3.831 1.00 0.00 O ATOM 635 CB CYS A 43 -2.303 -12.126 -2.320 1.00 0.00 C ATOM 636 SG CYS A 43 -1.435 -13.438 -3.215 1.00 0.00 S ATOM 0 H CYS A 43 -4.006 -10.142 -1.868 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.871 -10.719 -3.931 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.661 -11.716 -1.540 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.187 -12.530 -1.826 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.606 -14.036 -2.412 1.00 0.00 H new ATOM 641 N HIS A 44 -3.748 -11.151 -5.488 1.00 0.00 N ATOM 642 CA HIS A 44 -4.793 -11.604 -6.453 1.00 0.00 C ATOM 643 C HIS A 44 -4.146 -12.421 -7.573 1.00 0.00 C ATOM 644 O HIS A 44 -2.938 -12.532 -7.655 1.00 0.00 O ATOM 645 CB HIS A 44 -5.413 -10.323 -7.016 1.00 0.00 C ATOM 646 CG HIS A 44 -5.914 -9.461 -5.889 1.00 0.00 C ATOM 647 ND1 HIS A 44 -6.034 -8.085 -6.007 1.00 0.00 N ATOM 648 CD2 HIS A 44 -6.327 -9.766 -4.615 1.00 0.00 C ATOM 649 CE1 HIS A 44 -6.504 -7.618 -4.835 1.00 0.00 C ATOM 650 NE2 HIS A 44 -6.700 -8.600 -3.952 1.00 0.00 N ATOM 0 H HIS A 44 -3.020 -10.556 -5.883 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.543 -12.237 -5.979 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.674 -9.777 -7.602 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -6.234 -10.571 -7.689 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -6.358 -10.759 -4.192 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.699 -6.575 -4.633 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -7.048 -8.514 -2.997 1.00 0.00 H new ATOM 658 N ARG A 45 -4.941 -12.995 -8.433 1.00 0.00 N ATOM 659 CA ARG A 45 -4.380 -13.807 -9.545 1.00 0.00 C ATOM 660 C ARG A 45 -3.987 -12.904 -10.718 1.00 0.00 C ATOM 661 O ARG A 45 -3.614 -11.769 -10.469 1.00 0.00 O ATOM 662 CB ARG A 45 -5.506 -14.757 -9.952 1.00 0.00 C ATOM 663 CG ARG A 45 -4.911 -16.102 -10.370 1.00 0.00 C ATOM 664 CD ARG A 45 -5.890 -16.824 -11.299 1.00 0.00 C ATOM 665 NE ARG A 45 -6.999 -17.275 -10.413 1.00 0.00 N ATOM 666 CZ ARG A 45 -8.234 -17.207 -10.828 1.00 0.00 C ATOM 667 NH1 ARG A 45 -8.905 -16.094 -10.698 1.00 0.00 N ATOM 668 NH2 ARG A 45 -8.799 -18.250 -11.370 1.00 0.00 N ATOM 669 OXT ARG A 45 -4.067 -13.363 -11.846 1.00 0.00 O ATOM 0 H ARG A 45 -5.959 -12.935 -8.412 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.481 -14.346 -9.247 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.198 -14.896 -9.121 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.078 -14.329 -10.775 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.958 -15.949 -10.876 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.710 -16.713 -9.490 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -6.255 -16.159 -12.081 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -5.413 -17.669 -11.796 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.793 -17.637 -9.482 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -8.463 -15.279 -10.272 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.871 -16.040 -11.022 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -8.275 -19.120 -11.470 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -9.765 -18.196 -11.694 1.00 0.00 H new TER 683 ARG A 45