USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 369 hydrogens (12 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 NoAdj-H: A 50 CY1 H2 : A 50 CY1 N : A 49 LYS C :(H bumps) USER MOD NoAdj-H: A 50 CY1 H : A 50 CY1 N : A 49 LYS C :(H bumps) USER MOD Set 1.1: A 24 GLN : amide:sc= 0.32 K(o=1.5,f=-3.9!) USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= 0.0278 USER MOD Set 1.3: A 43 SER OG : rot -149:sc= 1.16 USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.78 K(o=-0.78,f=-1.3!) USER MOD Single : A 3 MET CE :methyl 150:sc= -0.1 (180deg=-1.26) USER MOD Single : A 6 GLN : amide:sc= -0.68 K(o=-0.68,f=-5.3!) USER MOD Single : A 8 SER OG : rot 171:sc= -0.253 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.848 K(o=-0.85,f=-1.9) USER MOD Single : A 12 TYR OH : rot 180:sc= -0.0157 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.0033) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0482 X(o=-0.048,f=0) USER MOD Single : A 31 THR OG1 : rot -59:sc= 0.416 USER MOD Single : A 35 THR OG1 : rot -24:sc= 0.732 USER MOD Single : A 37 GLN : amide:sc= -2.89 K(o=-2.9,f=-4.2!) USER MOD Single : A 41 ASN : amide:sc= -0.335 K(o=-0.33,f=-0.89) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0974 USER MOD Single : A 46 ASN : amide:sc= -0.014 K(o=-0.014,f=-2.1!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -8.995 -7.884 17.242 1.00 0.00 N ATOM 2 CA LEU A 1 -7.585 -8.027 16.795 1.00 0.00 C ATOM 3 C LEU A 1 -7.419 -9.225 15.866 1.00 0.00 C ATOM 4 O LEU A 1 -7.092 -10.326 16.308 1.00 0.00 O ATOM 5 CB LEU A 1 -6.696 -8.192 18.030 1.00 0.00 C ATOM 6 CG LEU A 1 -5.312 -7.544 17.923 1.00 0.00 C ATOM 7 CD1 LEU A 1 -5.251 -6.272 18.756 1.00 0.00 C ATOM 8 CD2 LEU A 1 -4.229 -8.520 18.359 1.00 0.00 C ATOM 0 H1 LEU A 1 -9.078 -7.061 17.873 1.00 0.00 H new ATOM 0 H2 LEU A 1 -9.610 -7.749 16.414 1.00 0.00 H new ATOM 0 H3 LEU A 1 -9.286 -8.742 17.753 1.00 0.00 H new ATOM 0 HA LEU A 1 -7.295 -7.136 16.238 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -7.213 -7.768 18.891 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -6.568 -9.256 18.227 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.137 -7.280 16.880 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -4.260 -5.826 18.667 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.000 -5.566 18.397 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -5.449 -6.511 19.801 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -3.253 -8.042 18.276 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -4.401 -8.816 19.394 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -4.256 -9.403 17.720 1.00 0.00 H new ATOM 22 N GLN A 2 -7.647 -9.002 14.576 1.00 0.00 N ATOM 23 CA GLN A 2 -7.522 -10.063 13.583 1.00 0.00 C ATOM 24 C GLN A 2 -6.379 -9.769 12.617 1.00 0.00 C ATOM 25 O GLN A 2 -6.300 -8.681 12.047 1.00 0.00 O ATOM 26 CB GLN A 2 -8.832 -10.222 12.808 1.00 0.00 C ATOM 27 CG GLN A 2 -9.319 -8.934 12.164 1.00 0.00 C ATOM 28 CD GLN A 2 -10.444 -9.165 11.175 1.00 0.00 C ATOM 29 OE1 GLN A 2 -10.265 -9.013 9.967 1.00 0.00 O ATOM 30 NE2 GLN A 2 -11.614 -9.535 11.685 1.00 0.00 N ATOM 0 H GLN A 2 -7.919 -8.096 14.194 1.00 0.00 H new ATOM 0 HA GLN A 2 -7.303 -10.994 14.106 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -8.697 -10.977 12.033 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -9.602 -10.594 13.484 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -9.659 -8.249 12.941 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -8.486 -8.450 11.654 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.718 -9.649 12.693 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.408 -9.705 11.068 1.00 0.00 H new ATOM 39 N MET A 3 -5.496 -10.750 12.437 1.00 0.00 N ATOM 40 CA MET A 3 -4.350 -10.604 11.535 1.00 0.00 C ATOM 41 C MET A 3 -3.250 -9.736 12.139 1.00 0.00 C ATOM 42 O MET A 3 -2.201 -9.540 11.526 1.00 0.00 O ATOM 43 CB MET A 3 -4.793 -10.006 10.202 1.00 0.00 C ATOM 44 CG MET A 3 -3.820 -10.259 9.060 1.00 0.00 C ATOM 45 SD MET A 3 -3.536 -12.015 8.764 1.00 0.00 S ATOM 46 CE MET A 3 -3.094 -12.000 7.029 1.00 0.00 C ATOM 0 H MET A 3 -5.551 -11.656 12.903 1.00 0.00 H new ATOM 0 HA MET A 3 -3.943 -11.602 11.375 1.00 0.00 H new ATOM 0 HB2 MET A 3 -5.766 -10.418 9.935 1.00 0.00 H new ATOM 0 HB3 MET A 3 -4.925 -8.931 10.323 1.00 0.00 H new ATOM 0 HG2 MET A 3 -4.206 -9.799 8.150 1.00 0.00 H new ATOM 0 HG3 MET A 3 -2.870 -9.774 9.284 1.00 0.00 H new ATOM 0 HE1 MET A 3 -2.409 -12.822 6.821 1.00 0.00 H new ATOM 0 HE2 MET A 3 -3.993 -12.114 6.423 1.00 0.00 H new ATOM 0 HE3 MET A 3 -2.610 -11.054 6.785 1.00 0.00 H new ATOM 56 N ALA A 4 -3.494 -9.217 13.332 1.00 0.00 N ATOM 57 CA ALA A 4 -2.525 -8.374 14.014 1.00 0.00 C ATOM 58 C ALA A 4 -1.264 -9.157 14.366 1.00 0.00 C ATOM 59 O ALA A 4 -1.026 -9.489 15.527 1.00 0.00 O ATOM 60 CB ALA A 4 -3.156 -7.782 15.262 1.00 0.00 C ATOM 0 H ALA A 4 -4.360 -9.366 13.850 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.232 -7.566 13.344 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.429 -7.150 15.773 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.023 -7.184 14.983 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.469 -8.586 15.928 1.00 0.00 H new ATOM 66 N GLY A 5 -0.461 -9.454 13.350 1.00 0.00 N ATOM 67 CA GLY A 5 0.768 -10.199 13.560 1.00 0.00 C ATOM 68 C GLY A 5 1.099 -11.105 12.389 1.00 0.00 C ATOM 69 O GLY A 5 1.560 -12.230 12.579 1.00 0.00 O ATOM 0 H GLY A 5 -0.640 -9.191 12.381 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.590 -9.502 13.721 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.677 -10.798 14.466 1.00 0.00 H new ATOM 73 N GLN A 6 0.872 -10.608 11.174 1.00 0.00 N ATOM 74 CA GLN A 6 1.148 -11.366 9.962 1.00 0.00 C ATOM 75 C GLN A 6 0.534 -10.671 8.756 1.00 0.00 C ATOM 76 O GLN A 6 -0.466 -11.121 8.198 1.00 0.00 O ATOM 77 CB GLN A 6 0.622 -12.801 10.077 1.00 0.00 C ATOM 78 CG GLN A 6 1.722 -13.844 10.198 1.00 0.00 C ATOM 79 CD GLN A 6 2.554 -13.963 8.937 1.00 0.00 C ATOM 80 OE1 GLN A 6 2.634 -13.028 8.140 1.00 0.00 O ATOM 81 NE2 GLN A 6 3.183 -15.118 8.750 1.00 0.00 N ATOM 0 H GLN A 6 0.494 -9.675 11.006 1.00 0.00 H new ATOM 0 HA GLN A 6 2.229 -11.414 9.830 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.031 -12.871 10.947 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.013 -13.027 9.202 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.372 -13.586 11.034 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.276 -14.812 10.427 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.089 -15.867 9.436 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.760 -15.256 7.920 1.00 0.00 H new ATOM 90 N CYS A 7 1.149 -9.564 8.373 1.00 0.00 N ATOM 91 CA CYS A 7 0.684 -8.775 7.236 1.00 0.00 C ATOM 92 C CYS A 7 1.679 -8.837 6.088 1.00 0.00 C ATOM 93 O CYS A 7 2.891 -8.860 6.306 1.00 0.00 O ATOM 94 CB CYS A 7 0.483 -7.316 7.652 1.00 0.00 C ATOM 95 SG CYS A 7 -1.029 -7.024 8.626 1.00 0.00 S ATOM 0 H CYS A 7 1.977 -9.187 8.834 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.265 -9.195 6.903 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.346 -6.993 8.234 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.452 -6.695 6.757 1.00 0.00 H new ATOM 100 N SER A 8 1.166 -8.847 4.862 1.00 0.00 N ATOM 101 CA SER A 8 2.025 -8.878 3.688 1.00 0.00 C ATOM 102 C SER A 8 2.960 -7.682 3.715 1.00 0.00 C ATOM 103 O SER A 8 2.675 -6.673 4.356 1.00 0.00 O ATOM 104 CB SER A 8 1.190 -8.869 2.406 1.00 0.00 C ATOM 105 OG SER A 8 0.120 -9.795 2.485 1.00 0.00 O ATOM 0 H SER A 8 0.167 -8.834 4.658 1.00 0.00 H new ATOM 0 HA SER A 8 2.612 -9.797 3.703 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.796 -7.868 2.233 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.824 -9.114 1.554 1.00 0.00 H new ATOM 0 HG SER A 8 -0.480 -9.668 1.720 1.00 0.00 H new ATOM 111 N GLN A 9 4.085 -7.798 3.037 1.00 0.00 N ATOM 112 CA GLN A 9 5.054 -6.721 3.017 1.00 0.00 C ATOM 113 C GLN A 9 4.427 -5.409 2.580 1.00 0.00 C ATOM 114 O GLN A 9 3.809 -5.313 1.520 1.00 0.00 O ATOM 115 CB GLN A 9 6.242 -7.073 2.120 1.00 0.00 C ATOM 116 CG GLN A 9 7.580 -6.611 2.674 1.00 0.00 C ATOM 117 CD GLN A 9 8.662 -6.556 1.614 1.00 0.00 C ATOM 118 OE1 GLN A 9 9.324 -5.533 1.439 1.00 0.00 O ATOM 119 NE2 GLN A 9 8.848 -7.660 0.900 1.00 0.00 N ATOM 0 H GLN A 9 4.349 -8.621 2.496 1.00 0.00 H new ATOM 0 HA GLN A 9 5.416 -6.591 4.037 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.271 -8.153 1.977 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.090 -6.625 1.138 1.00 0.00 H new ATOM 0 HG2 GLN A 9 7.463 -5.623 3.120 1.00 0.00 H new ATOM 0 HG3 GLN A 9 7.892 -7.286 3.471 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.276 -8.485 1.079 1.00 0.00 H new ATOM 0 HE22 GLN A 9 9.563 -7.683 0.173 1.00 0.00 H new ATOM 128 N ASN A 10 4.594 -4.405 3.427 1.00 0.00 N ATOM 129 CA ASN A 10 4.058 -3.082 3.175 1.00 0.00 C ATOM 130 C ASN A 10 2.542 -3.108 3.109 1.00 0.00 C ATOM 131 O ASN A 10 1.925 -2.297 2.419 1.00 0.00 O ATOM 132 CB ASN A 10 4.645 -2.490 1.891 1.00 0.00 C ATOM 133 CG ASN A 10 5.439 -1.223 2.154 1.00 0.00 C ATOM 134 OD1 ASN A 10 6.658 -1.197 1.986 1.00 0.00 O ATOM 135 ND2 ASN A 10 4.754 -0.165 2.578 1.00 0.00 N ATOM 0 H ASN A 10 5.104 -4.487 4.306 1.00 0.00 H new ATOM 0 HA ASN A 10 4.347 -2.443 4.009 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.290 -3.228 1.414 1.00 0.00 H new ATOM 0 HB3 ASN A 10 3.838 -2.272 1.191 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.239 0.710 2.777 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.744 -0.229 2.704 1.00 0.00 H new ATOM 142 N GLU A 11 1.943 -4.031 3.848 1.00 0.00 N ATOM 143 CA GLU A 11 0.486 -4.118 3.878 1.00 0.00 C ATOM 144 C GLU A 11 -0.069 -3.210 4.954 1.00 0.00 C ATOM 145 O GLU A 11 0.544 -3.041 6.008 1.00 0.00 O ATOM 146 CB GLU A 11 0.002 -5.558 4.074 1.00 0.00 C ATOM 147 CG GLU A 11 -1.084 -5.968 3.092 1.00 0.00 C ATOM 148 CD GLU A 11 -1.464 -7.431 3.215 1.00 0.00 C ATOM 149 OE1 GLU A 11 -1.205 -8.024 4.283 1.00 0.00 O ATOM 150 OE2 GLU A 11 -2.020 -7.983 2.243 1.00 0.00 O ATOM 0 H GLU A 11 2.429 -4.718 4.424 1.00 0.00 H new ATOM 0 HA GLU A 11 0.113 -3.786 2.909 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.850 -6.236 3.971 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.375 -5.672 5.090 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.968 -5.352 3.257 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.743 -5.770 2.076 1.00 0.00 H new ATOM 157 N TYR A 12 -1.230 -2.609 4.687 1.00 0.00 N ATOM 158 CA TYR A 12 -1.827 -1.697 5.667 1.00 0.00 C ATOM 159 C TYR A 12 -3.175 -2.198 6.161 1.00 0.00 C ATOM 160 O TYR A 12 -4.105 -2.399 5.384 1.00 0.00 O ATOM 161 CB TYR A 12 -1.950 -0.277 5.103 1.00 0.00 C ATOM 162 CG TYR A 12 -3.026 -0.094 4.054 1.00 0.00 C ATOM 163 CD1 TYR A 12 -2.750 -0.284 2.707 1.00 0.00 C ATOM 164 CD2 TYR A 12 -4.312 0.287 4.412 1.00 0.00 C ATOM 165 CE1 TYR A 12 -3.726 -0.103 1.746 1.00 0.00 C ATOM 166 CE2 TYR A 12 -5.293 0.472 3.458 1.00 0.00 C ATOM 167 CZ TYR A 12 -4.996 0.276 2.126 1.00 0.00 C ATOM 168 OH TYR A 12 -5.972 0.457 1.171 1.00 0.00 O ATOM 0 H TYR A 12 -1.764 -2.731 3.826 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.154 -1.667 6.524 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.147 0.409 5.927 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.991 0.010 4.672 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.756 -0.578 2.405 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -4.549 0.441 5.454 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.495 -0.258 0.702 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.288 0.769 3.754 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.810 0.722 1.605 1.00 0.00 H new ATOM 178 N PHE A 13 -3.259 -2.390 7.474 1.00 0.00 N ATOM 179 CA PHE A 13 -4.476 -2.868 8.120 1.00 0.00 C ATOM 180 C PHE A 13 -5.494 -1.747 8.265 1.00 0.00 C ATOM 181 O PHE A 13 -5.503 -1.031 9.266 1.00 0.00 O ATOM 182 CB PHE A 13 -4.145 -3.437 9.502 1.00 0.00 C ATOM 183 CG PHE A 13 -5.278 -4.199 10.125 1.00 0.00 C ATOM 184 CD1 PHE A 13 -5.717 -5.390 9.569 1.00 0.00 C ATOM 185 CD2 PHE A 13 -5.904 -3.724 11.266 1.00 0.00 C ATOM 186 CE1 PHE A 13 -6.761 -6.093 10.140 1.00 0.00 C ATOM 187 CE2 PHE A 13 -6.948 -4.423 11.842 1.00 0.00 C ATOM 188 CZ PHE A 13 -7.377 -5.609 11.278 1.00 0.00 C ATOM 0 H PHE A 13 -2.487 -2.219 8.118 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.906 -3.650 7.494 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.279 -4.094 9.417 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.861 -2.619 10.164 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.238 -5.773 8.680 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.573 -2.797 11.710 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.095 -7.020 9.697 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.428 -4.043 12.732 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.193 -6.157 11.726 1.00 0.00 H new ATOM 198 N ASP A 14 -6.365 -1.609 7.274 1.00 0.00 N ATOM 199 CA ASP A 14 -7.396 -0.580 7.318 1.00 0.00 C ATOM 200 C ASP A 14 -8.358 -0.862 8.457 1.00 0.00 C ATOM 201 O ASP A 14 -9.242 -1.701 8.335 1.00 0.00 O ATOM 202 CB ASP A 14 -8.156 -0.521 5.993 1.00 0.00 C ATOM 203 CG ASP A 14 -8.499 0.899 5.588 1.00 0.00 C ATOM 204 OD1 ASP A 14 -8.901 1.687 6.470 1.00 0.00 O ATOM 205 OD2 ASP A 14 -8.367 1.223 4.389 1.00 0.00 O ATOM 0 H ASP A 14 -6.379 -2.191 6.437 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.917 0.385 7.483 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.554 -0.984 5.211 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.073 -1.104 6.077 1.00 0.00 H new ATOM 210 N SER A 15 -8.181 -0.158 9.570 1.00 0.00 N ATOM 211 CA SER A 15 -9.042 -0.344 10.731 1.00 0.00 C ATOM 212 C SER A 15 -10.513 -0.298 10.332 1.00 0.00 C ATOM 213 O SER A 15 -11.371 -0.847 11.024 1.00 0.00 O ATOM 214 CB SER A 15 -8.750 0.721 11.790 1.00 0.00 C ATOM 215 OG SER A 15 -8.964 2.024 11.276 1.00 0.00 O ATOM 0 H SER A 15 -7.451 0.544 9.692 1.00 0.00 H new ATOM 0 HA SER A 15 -8.831 -1.327 11.153 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.389 0.560 12.658 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.719 0.626 12.131 1.00 0.00 H new ATOM 0 HG SER A 15 -8.772 2.686 11.973 1.00 0.00 H new ATOM 221 N LEU A 16 -10.797 0.349 9.207 1.00 0.00 N ATOM 222 CA LEU A 16 -12.164 0.447 8.715 1.00 0.00 C ATOM 223 C LEU A 16 -12.546 -0.813 7.944 1.00 0.00 C ATOM 224 O LEU A 16 -13.720 -1.172 7.862 1.00 0.00 O ATOM 225 CB LEU A 16 -12.323 1.679 7.821 1.00 0.00 C ATOM 226 CG LEU A 16 -13.710 2.323 7.847 1.00 0.00 C ATOM 227 CD1 LEU A 16 -14.771 1.322 7.418 1.00 0.00 C ATOM 228 CD2 LEU A 16 -14.018 2.869 9.233 1.00 0.00 C ATOM 0 H LEU A 16 -10.101 0.811 8.622 1.00 0.00 H new ATOM 0 HA LEU A 16 -12.830 0.547 9.572 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -11.587 2.425 8.122 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -12.089 1.397 6.794 1.00 0.00 H new ATOM 0 HG LEU A 16 -13.718 3.154 7.141 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -15.751 1.798 7.443 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -14.559 0.979 6.405 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -14.764 0.470 8.098 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -15.009 3.324 9.233 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -13.992 2.056 9.958 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -13.274 3.619 9.502 1.00 0.00 H new ATOM 240 N LEU A 17 -11.543 -1.476 7.376 1.00 0.00 N ATOM 241 CA LEU A 17 -11.759 -2.691 6.606 1.00 0.00 C ATOM 242 C LEU A 17 -11.419 -3.940 7.417 1.00 0.00 C ATOM 243 O LEU A 17 -11.901 -5.032 7.114 1.00 0.00 O ATOM 244 CB LEU A 17 -10.899 -2.657 5.344 1.00 0.00 C ATOM 245 CG LEU A 17 -11.112 -1.435 4.449 1.00 0.00 C ATOM 246 CD1 LEU A 17 -9.984 -1.315 3.435 1.00 0.00 C ATOM 247 CD2 LEU A 17 -12.461 -1.515 3.748 1.00 0.00 C ATOM 0 H LEU A 17 -10.567 -1.187 7.437 1.00 0.00 H new ATOM 0 HA LEU A 17 -12.815 -2.736 6.341 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.850 -2.696 5.636 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -11.101 -3.555 4.761 1.00 0.00 H new ATOM 0 HG LEU A 17 -11.106 -0.543 5.075 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.151 -0.440 2.806 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.034 -1.209 3.959 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -9.958 -2.209 2.813 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.595 -0.637 3.116 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.499 -2.414 3.133 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -13.256 -1.551 4.492 1.00 0.00 H new ATOM 259 N HIS A 18 -10.569 -3.787 8.432 1.00 0.00 N ATOM 260 CA HIS A 18 -10.159 -4.919 9.252 1.00 0.00 C ATOM 261 C HIS A 18 -9.434 -5.938 8.388 1.00 0.00 C ATOM 262 O HIS A 18 -9.767 -7.124 8.379 1.00 0.00 O ATOM 263 CB HIS A 18 -11.366 -5.571 9.908 1.00 0.00 C ATOM 264 CG HIS A 18 -12.208 -4.621 10.699 1.00 0.00 C ATOM 265 ND1 HIS A 18 -13.496 -4.282 10.342 1.00 0.00 N ATOM 266 CD2 HIS A 18 -11.942 -3.935 11.836 1.00 0.00 C ATOM 267 CE1 HIS A 18 -13.986 -3.429 11.223 1.00 0.00 C ATOM 268 NE2 HIS A 18 -13.063 -3.202 12.140 1.00 0.00 N ATOM 0 H HIS A 18 -10.155 -2.895 8.702 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.491 -4.559 10.034 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -11.982 -6.033 9.137 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -11.024 -6.371 10.564 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -11.020 -3.960 12.399 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -14.973 -2.992 11.198 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -13.166 -2.583 12.944 1.00 0.00 H new ATOM 277 N ALA A 19 -8.451 -5.453 7.652 1.00 0.00 N ATOM 278 CA ALA A 19 -7.674 -6.284 6.760 1.00 0.00 C ATOM 279 C ALA A 19 -6.463 -5.545 6.245 1.00 0.00 C ATOM 280 O ALA A 19 -6.574 -4.439 5.719 1.00 0.00 O ATOM 281 CB ALA A 19 -8.505 -6.709 5.565 1.00 0.00 C ATOM 0 H ALA A 19 -8.171 -4.472 7.658 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.359 -7.157 7.331 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.902 -7.334 4.906 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.372 -7.274 5.907 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.839 -5.825 5.022 1.00 0.00 H new ATOM 287 N CYS A 20 -5.318 -6.174 6.359 1.00 0.00 N ATOM 288 CA CYS A 20 -4.106 -5.579 5.847 1.00 0.00 C ATOM 289 C CYS A 20 -4.172 -5.566 4.328 1.00 0.00 C ATOM 290 O CYS A 20 -4.116 -6.608 3.674 1.00 0.00 O ATOM 291 CB CYS A 20 -2.865 -6.330 6.313 1.00 0.00 C ATOM 292 SG CYS A 20 -1.950 -5.501 7.652 1.00 0.00 S ATOM 0 H CYS A 20 -5.199 -7.088 6.797 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.029 -4.562 6.231 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.161 -7.323 6.651 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.197 -6.468 5.463 1.00 0.00 H new ATOM 297 N ILE A 21 -4.319 -4.376 3.784 1.00 0.00 N ATOM 298 CA ILE A 21 -4.424 -4.179 2.355 1.00 0.00 C ATOM 299 C ILE A 21 -3.095 -3.700 1.787 1.00 0.00 C ATOM 300 O ILE A 21 -2.370 -2.965 2.451 1.00 0.00 O ATOM 301 CB ILE A 21 -5.488 -3.118 2.039 1.00 0.00 C ATOM 302 CG1 ILE A 21 -6.641 -3.149 3.056 1.00 0.00 C ATOM 303 CG2 ILE A 21 -6.013 -3.284 0.622 1.00 0.00 C ATOM 304 CD1 ILE A 21 -7.497 -4.398 2.998 1.00 0.00 C ATOM 0 H ILE A 21 -4.369 -3.513 4.325 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.701 -5.133 1.906 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.009 -2.142 2.116 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.226 -3.055 4.060 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.278 -2.280 2.891 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.765 -2.521 0.421 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.191 -3.178 -0.085 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.460 -4.272 0.513 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.285 -4.335 3.749 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.945 -4.486 2.008 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.878 -5.273 3.195 1.00 0.00 H new ATOM 316 N PRO A 22 -2.738 -4.096 0.557 1.00 0.00 N ATOM 317 CA PRO A 22 -1.484 -3.677 -0.048 1.00 0.00 C ATOM 318 C PRO A 22 -1.563 -2.265 -0.629 1.00 0.00 C ATOM 319 O PRO A 22 -2.617 -1.830 -1.094 1.00 0.00 O ATOM 320 CB PRO A 22 -1.241 -4.717 -1.157 1.00 0.00 C ATOM 321 CG PRO A 22 -2.384 -5.682 -1.082 1.00 0.00 C ATOM 322 CD PRO A 22 -3.489 -4.977 -0.339 1.00 0.00 C ATOM 0 HA PRO A 22 -0.676 -3.634 0.683 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.198 -4.240 -2.136 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.290 -5.228 -1.010 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.712 -5.974 -2.080 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.088 -6.594 -0.564 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.140 -4.417 -1.011 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.121 -5.675 0.210 1.00 0.00 H new ATOM 330 N CYS A 23 -0.438 -1.553 -0.589 1.00 0.00 N ATOM 331 CA CYS A 23 -0.371 -0.179 -1.100 1.00 0.00 C ATOM 332 C CYS A 23 -0.871 -0.093 -2.542 1.00 0.00 C ATOM 333 O CYS A 23 -1.560 0.856 -2.910 1.00 0.00 O ATOM 334 CB CYS A 23 1.060 0.369 -1.019 1.00 0.00 C ATOM 335 SG CYS A 23 1.974 -0.102 0.489 1.00 0.00 S ATOM 0 H CYS A 23 0.442 -1.902 -0.208 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.021 0.428 -0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.617 0.021 -1.889 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.022 1.457 -1.079 1.00 0.00 H new ATOM 340 N GLN A 24 -0.501 -1.082 -3.355 1.00 0.00 N ATOM 341 CA GLN A 24 -0.897 -1.124 -4.771 1.00 0.00 C ATOM 342 C GLN A 24 -2.335 -0.655 -4.973 1.00 0.00 C ATOM 343 O GLN A 24 -2.621 0.162 -5.849 1.00 0.00 O ATOM 344 CB GLN A 24 -0.754 -2.540 -5.360 1.00 0.00 C ATOM 345 CG GLN A 24 0.216 -3.453 -4.623 1.00 0.00 C ATOM 346 CD GLN A 24 1.659 -3.017 -4.777 1.00 0.00 C ATOM 347 OE1 GLN A 24 1.944 -1.840 -4.994 1.00 0.00 O ATOM 348 NE2 GLN A 24 2.578 -3.971 -4.667 1.00 0.00 N ATOM 0 H GLN A 24 0.075 -1.870 -3.060 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.222 -0.445 -5.292 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.736 -3.013 -5.371 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.430 -2.454 -6.397 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.043 -3.473 -3.564 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.106 -4.471 -4.997 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.294 -4.934 -4.487 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.567 -3.740 -4.763 1.00 0.00 H new ATOM 357 N LEU A 25 -3.229 -1.198 -4.167 1.00 0.00 N ATOM 358 CA LEU A 25 -4.651 -0.869 -4.247 1.00 0.00 C ATOM 359 C LEU A 25 -4.894 0.638 -4.172 1.00 0.00 C ATOM 360 O LEU A 25 -5.928 1.127 -4.628 1.00 0.00 O ATOM 361 CB LEU A 25 -5.419 -1.576 -3.127 1.00 0.00 C ATOM 362 CG LEU A 25 -6.732 -2.234 -3.559 1.00 0.00 C ATOM 363 CD1 LEU A 25 -6.457 -3.437 -4.448 1.00 0.00 C ATOM 364 CD2 LEU A 25 -7.551 -2.641 -2.342 1.00 0.00 C ATOM 0 H LEU A 25 -2.998 -1.876 -3.441 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.013 -1.216 -5.215 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.774 -2.339 -2.690 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.634 -0.852 -2.341 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.309 -1.509 -4.133 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.401 -3.893 -4.746 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.913 -3.116 -5.336 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.860 -4.165 -3.900 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.481 -3.107 -2.668 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.982 -3.350 -1.741 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.778 -1.758 -1.744 1.00 0.00 H new ATOM 376 N ARG A 26 -3.950 1.368 -3.590 1.00 0.00 N ATOM 377 CA ARG A 26 -4.085 2.817 -3.454 1.00 0.00 C ATOM 378 C ARG A 26 -2.946 3.570 -4.129 1.00 0.00 C ATOM 379 O ARG A 26 -2.906 4.801 -4.120 1.00 0.00 O ATOM 380 CB ARG A 26 -4.140 3.202 -1.982 1.00 0.00 C ATOM 381 CG ARG A 26 -5.071 2.330 -1.154 1.00 0.00 C ATOM 382 CD ARG A 26 -6.313 3.093 -0.720 1.00 0.00 C ATOM 383 NE ARG A 26 -7.425 2.884 -1.644 1.00 0.00 N ATOM 384 CZ ARG A 26 -8.540 3.611 -1.639 1.00 0.00 C ATOM 385 NH1 ARG A 26 -8.694 4.596 -0.763 1.00 0.00 N ATOM 386 NH2 ARG A 26 -9.503 3.354 -2.512 1.00 0.00 N ATOM 0 H ARG A 26 -3.086 0.985 -3.206 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.013 3.099 -3.951 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.135 3.144 -1.563 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.461 4.240 -1.899 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.365 1.456 -1.735 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.542 1.965 -0.274 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.606 2.773 0.280 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.084 4.157 -0.660 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.342 2.137 -2.334 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.956 4.799 -0.089 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.551 5.150 -0.764 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.390 2.599 -3.188 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.357 3.911 -2.508 1.00 0.00 H new ATOM 400 N CYS A 27 -2.028 2.827 -4.706 1.00 0.00 N ATOM 401 CA CYS A 27 -0.879 3.416 -5.386 1.00 0.00 C ATOM 402 C CYS A 27 -1.252 3.897 -6.786 1.00 0.00 C ATOM 403 O CYS A 27 -0.909 5.012 -7.181 1.00 0.00 O ATOM 404 CB CYS A 27 0.281 2.415 -5.478 1.00 0.00 C ATOM 405 SG CYS A 27 1.769 3.081 -6.293 1.00 0.00 S ATOM 0 H CYS A 27 -2.049 1.807 -4.722 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.559 4.274 -4.794 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.545 2.087 -4.473 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.056 1.533 -6.023 1.00 0.00 H new ATOM 410 N SER A 28 -1.931 3.039 -7.544 1.00 0.00 N ATOM 411 CA SER A 28 -2.321 3.356 -8.899 1.00 0.00 C ATOM 412 C SER A 28 -3.510 4.310 -8.975 1.00 0.00 C ATOM 413 O SER A 28 -3.989 4.623 -10.065 1.00 0.00 O ATOM 414 CB SER A 28 -2.627 2.076 -9.678 1.00 0.00 C ATOM 415 OG SER A 28 -1.443 1.506 -10.209 1.00 0.00 O ATOM 0 H SER A 28 -2.221 2.112 -7.231 1.00 0.00 H new ATOM 0 HA SER A 28 -1.474 3.871 -9.351 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.118 1.357 -9.023 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.323 2.297 -10.488 1.00 0.00 H new ATOM 0 HG SER A 28 -1.666 0.688 -10.701 1.00 0.00 H new ATOM 421 N SER A 29 -3.986 4.768 -7.829 1.00 0.00 N ATOM 422 CA SER A 29 -5.114 5.680 -7.793 1.00 0.00 C ATOM 423 C SER A 29 -5.390 6.191 -6.387 1.00 0.00 C ATOM 424 O SER A 29 -5.131 5.511 -5.395 1.00 0.00 O ATOM 425 CB SER A 29 -6.350 4.991 -8.345 1.00 0.00 C ATOM 426 OG SER A 29 -7.172 4.483 -7.307 1.00 0.00 O ATOM 0 H SER A 29 -3.609 4.523 -6.914 1.00 0.00 H new ATOM 0 HA SER A 29 -4.863 6.541 -8.412 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.921 5.696 -8.950 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.049 4.176 -9.004 1.00 0.00 H new ATOM 0 HG SER A 29 -7.959 4.048 -7.696 1.00 0.00 H new ATOM 432 N ASN A 30 -5.923 7.404 -6.327 1.00 0.00 N ATOM 433 CA ASN A 30 -6.258 8.058 -5.060 1.00 0.00 C ATOM 434 C ASN A 30 -5.006 8.591 -4.359 1.00 0.00 C ATOM 435 O ASN A 30 -5.098 9.399 -3.435 1.00 0.00 O ATOM 436 CB ASN A 30 -7.000 7.084 -4.140 1.00 0.00 C ATOM 437 CG ASN A 30 -8.123 7.752 -3.370 1.00 0.00 C ATOM 438 OD1 ASN A 30 -9.289 7.667 -3.754 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.776 8.422 -2.277 1.00 0.00 N ATOM 0 H ASN A 30 -6.137 7.965 -7.151 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.907 8.905 -5.283 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.408 6.267 -4.735 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.293 6.644 -3.436 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.489 8.892 -1.719 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -6.797 8.466 -1.995 1.00 0.00 H new ATOM 446 N THR A 31 -3.844 8.126 -4.815 1.00 0.00 N ATOM 447 CA THR A 31 -2.546 8.525 -4.267 1.00 0.00 C ATOM 448 C THR A 31 -2.595 8.882 -2.776 1.00 0.00 C ATOM 449 O THR A 31 -2.157 9.962 -2.379 1.00 0.00 O ATOM 450 CB THR A 31 -1.982 9.703 -5.064 1.00 0.00 C ATOM 451 OG1 THR A 31 -0.664 10.007 -4.644 1.00 0.00 O ATOM 452 CG2 THR A 31 -2.808 10.965 -4.934 1.00 0.00 C ATOM 0 H THR A 31 -3.775 7.456 -5.581 1.00 0.00 H new ATOM 0 HA THR A 31 -1.893 7.657 -4.358 1.00 0.00 H new ATOM 0 HB THR A 31 -2.001 9.382 -6.106 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.668 10.227 -3.689 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.352 11.760 -5.524 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.818 10.777 -5.297 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.849 11.267 -3.887 1.00 0.00 H new ATOM 460 N PRO A 32 -3.126 7.983 -1.923 1.00 0.00 N ATOM 461 CA PRO A 32 -3.226 8.197 -0.493 1.00 0.00 C ATOM 462 C PRO A 32 -2.250 7.339 0.331 1.00 0.00 C ATOM 463 O PRO A 32 -2.552 6.999 1.475 1.00 0.00 O ATOM 464 CB PRO A 32 -4.649 7.713 -0.252 1.00 0.00 C ATOM 465 CG PRO A 32 -4.807 6.544 -1.189 1.00 0.00 C ATOM 466 CD PRO A 32 -3.700 6.677 -2.254 1.00 0.00 C ATOM 0 HA PRO A 32 -2.994 9.221 -0.200 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.797 7.414 0.786 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -5.377 8.496 -0.466 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -4.714 5.601 -0.650 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.793 6.551 -1.653 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -2.964 5.876 -2.182 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.101 6.651 -3.267 1.00 0.00 H new ATOM 474 N PRO A 33 -1.075 6.955 -0.221 1.00 0.00 N ATOM 475 CA PRO A 33 -0.111 6.124 0.502 1.00 0.00 C ATOM 476 C PRO A 33 0.804 6.921 1.413 1.00 0.00 C ATOM 477 O PRO A 33 1.929 7.246 1.044 1.00 0.00 O ATOM 478 CB PRO A 33 0.691 5.491 -0.628 1.00 0.00 C ATOM 479 CG PRO A 33 0.728 6.545 -1.677 1.00 0.00 C ATOM 480 CD PRO A 33 -0.589 7.273 -1.582 1.00 0.00 C ATOM 0 HA PRO A 33 -0.604 5.415 1.167 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.694 5.218 -0.301 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.216 4.581 -0.993 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.563 7.227 -1.516 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.861 6.107 -2.666 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.463 8.347 -1.720 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -1.289 6.934 -2.345 1.00 0.00 H new ATOM 488 N LEU A 34 0.329 7.219 2.614 1.00 0.00 N ATOM 489 CA LEU A 34 1.153 7.962 3.565 1.00 0.00 C ATOM 490 C LEU A 34 2.280 7.069 4.080 1.00 0.00 C ATOM 491 O LEU A 34 3.449 7.449 4.020 1.00 0.00 O ATOM 492 CB LEU A 34 0.330 8.550 4.729 1.00 0.00 C ATOM 493 CG LEU A 34 -1.059 9.075 4.355 1.00 0.00 C ATOM 494 CD1 LEU A 34 -2.124 8.480 5.266 1.00 0.00 C ATOM 495 CD2 LEU A 34 -1.091 10.595 4.422 1.00 0.00 C ATOM 0 H LEU A 34 -0.600 6.966 2.951 1.00 0.00 H new ATOM 0 HA LEU A 34 1.583 8.813 3.037 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.215 7.782 5.494 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.898 9.365 5.178 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.274 8.769 3.331 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.103 8.867 4.982 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.121 7.394 5.169 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.912 8.752 6.300 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.086 10.950 4.153 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.851 10.920 5.434 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.359 11.005 3.726 1.00 0.00 H new ATOM 507 N THR A 35 1.940 5.866 4.543 1.00 0.00 N ATOM 508 CA THR A 35 2.946 4.933 5.007 1.00 0.00 C ATOM 509 C THR A 35 3.447 4.087 3.835 1.00 0.00 C ATOM 510 O THR A 35 4.264 3.184 4.015 1.00 0.00 O ATOM 511 CB THR A 35 2.376 4.029 6.102 1.00 0.00 C ATOM 512 OG1 THR A 35 3.362 3.126 6.570 1.00 0.00 O ATOM 513 CG2 THR A 35 1.186 3.213 5.645 1.00 0.00 C ATOM 0 H THR A 35 0.981 5.524 4.603 1.00 0.00 H new ATOM 0 HA THR A 35 3.780 5.496 5.425 1.00 0.00 H new ATOM 0 HB THR A 35 2.051 4.704 6.894 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.040 2.993 5.875 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.831 2.594 6.469 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.388 3.882 5.324 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.481 2.574 4.813 1.00 0.00 H new ATOM 521 N CYS A 36 2.947 4.386 2.628 1.00 0.00 N ATOM 522 CA CYS A 36 3.345 3.649 1.437 1.00 0.00 C ATOM 523 C CYS A 36 3.956 4.570 0.380 1.00 0.00 C ATOM 524 O CYS A 36 4.421 4.105 -0.658 1.00 0.00 O ATOM 525 CB CYS A 36 2.143 2.911 0.842 1.00 0.00 C ATOM 526 SG CYS A 36 1.635 1.431 1.777 1.00 0.00 S ATOM 0 H CYS A 36 2.270 5.130 2.459 1.00 0.00 H new ATOM 0 HA CYS A 36 4.104 2.927 1.739 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.300 3.599 0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.381 2.617 -0.180 1.00 0.00 H new ATOM 531 N GLN A 37 3.942 5.878 0.638 1.00 0.00 N ATOM 532 CA GLN A 37 4.488 6.854 -0.303 1.00 0.00 C ATOM 533 C GLN A 37 5.856 6.424 -0.817 1.00 0.00 C ATOM 534 O GLN A 37 6.238 6.744 -1.942 1.00 0.00 O ATOM 535 CB GLN A 37 4.587 8.230 0.364 1.00 0.00 C ATOM 536 CG GLN A 37 4.312 9.396 -0.573 1.00 0.00 C ATOM 537 CD GLN A 37 3.043 9.217 -1.384 1.00 0.00 C ATOM 538 OE1 GLN A 37 3.051 8.584 -2.439 1.00 0.00 O ATOM 539 NE2 GLN A 37 1.943 9.777 -0.893 1.00 0.00 N ATOM 0 H GLN A 37 3.558 6.285 1.491 1.00 0.00 H new ATOM 0 HA GLN A 37 3.811 6.914 -1.155 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.882 8.271 1.194 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.585 8.346 0.787 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.238 10.314 0.010 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.156 9.517 -1.252 1.00 0.00 H new ATOM 0 HE21 GLN A 37 1.982 10.293 -0.014 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.059 9.691 -1.395 1.00 0.00 H new ATOM 548 N ARG A 38 6.580 5.690 0.011 1.00 0.00 N ATOM 549 CA ARG A 38 7.899 5.204 -0.354 1.00 0.00 C ATOM 550 C ARG A 38 7.767 3.960 -1.230 1.00 0.00 C ATOM 551 O ARG A 38 8.533 3.762 -2.172 1.00 0.00 O ATOM 552 CB ARG A 38 8.709 4.911 0.920 1.00 0.00 C ATOM 553 CG ARG A 38 9.620 3.695 0.836 1.00 0.00 C ATOM 554 CD ARG A 38 10.853 3.978 -0.007 1.00 0.00 C ATOM 555 NE ARG A 38 11.562 2.748 -0.358 1.00 0.00 N ATOM 556 CZ ARG A 38 12.889 2.634 -0.391 1.00 0.00 C ATOM 557 NH1 ARG A 38 13.666 3.673 -0.105 1.00 0.00 N ATOM 558 NH2 ARG A 38 13.443 1.473 -0.715 1.00 0.00 N ATOM 0 H ARG A 38 6.274 5.417 0.945 1.00 0.00 H new ATOM 0 HA ARG A 38 8.429 5.964 -0.928 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.316 5.785 1.156 1.00 0.00 H new ATOM 0 HB3 ARG A 38 8.016 4.771 1.749 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.925 3.398 1.839 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.070 2.857 0.408 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.559 4.501 -0.917 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.523 4.641 0.540 1.00 0.00 H new ATOM 0 HE ARG A 38 11.006 1.926 -0.592 1.00 0.00 H new ATOM 0 HH11 ARG A 38 13.248 4.570 0.143 1.00 0.00 H new ATOM 0 HH12 ARG A 38 14.681 3.574 -0.133 1.00 0.00 H new ATOM 0 HH21 ARG A 38 12.853 0.671 -0.938 1.00 0.00 H new ATOM 0 HH22 ARG A 38 14.459 1.382 -0.741 1.00 0.00 H new ATOM 572 N TYR A 39 6.784 3.126 -0.906 1.00 0.00 N ATOM 573 CA TYR A 39 6.540 1.897 -1.642 1.00 0.00 C ATOM 574 C TYR A 39 5.840 2.162 -2.968 1.00 0.00 C ATOM 575 O TYR A 39 6.166 1.546 -3.982 1.00 0.00 O ATOM 576 CB TYR A 39 5.708 0.932 -0.797 1.00 0.00 C ATOM 577 CG TYR A 39 5.560 -0.434 -1.421 1.00 0.00 C ATOM 578 CD1 TYR A 39 4.667 -0.648 -2.461 1.00 0.00 C ATOM 579 CD2 TYR A 39 6.323 -1.507 -0.978 1.00 0.00 C ATOM 580 CE1 TYR A 39 4.536 -1.894 -3.044 1.00 0.00 C ATOM 581 CE2 TYR A 39 6.198 -2.756 -1.554 1.00 0.00 C ATOM 582 CZ TYR A 39 5.303 -2.944 -2.587 1.00 0.00 C ATOM 583 OH TYR A 39 5.176 -4.187 -3.164 1.00 0.00 O ATOM 0 H TYR A 39 6.140 3.284 -0.131 1.00 0.00 H new ATOM 0 HA TYR A 39 7.508 1.447 -1.860 1.00 0.00 H new ATOM 0 HB2 TYR A 39 6.171 0.827 0.184 1.00 0.00 H new ATOM 0 HB3 TYR A 39 4.718 1.360 -0.638 1.00 0.00 H new ATOM 0 HD1 TYR A 39 4.064 0.173 -2.821 1.00 0.00 H new ATOM 0 HD2 TYR A 39 7.025 -1.362 -0.170 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.837 -2.044 -3.853 1.00 0.00 H new ATOM 0 HE2 TYR A 39 6.797 -3.581 -1.198 1.00 0.00 H new ATOM 0 HH TYR A 39 5.788 -4.815 -2.727 1.00 0.00 H new ATOM 593 N CYS A 40 4.878 3.077 -2.962 1.00 0.00 N ATOM 594 CA CYS A 40 4.147 3.403 -4.183 1.00 0.00 C ATOM 595 C CYS A 40 5.106 3.885 -5.260 1.00 0.00 C ATOM 596 O CYS A 40 4.999 3.490 -6.421 1.00 0.00 O ATOM 597 CB CYS A 40 3.066 4.457 -3.920 1.00 0.00 C ATOM 598 SG CYS A 40 2.066 4.873 -5.385 1.00 0.00 S ATOM 0 H CYS A 40 4.588 3.601 -2.137 1.00 0.00 H new ATOM 0 HA CYS A 40 3.653 2.496 -4.531 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.405 4.096 -3.132 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.541 5.365 -3.547 1.00 0.00 H new ATOM 603 N ASN A 41 6.058 4.726 -4.870 1.00 0.00 N ATOM 604 CA ASN A 41 7.041 5.234 -5.809 1.00 0.00 C ATOM 605 C ASN A 41 8.028 4.136 -6.192 1.00 0.00 C ATOM 606 O ASN A 41 8.756 4.251 -7.178 1.00 0.00 O ATOM 607 CB ASN A 41 7.761 6.464 -5.228 1.00 0.00 C ATOM 608 CG ASN A 41 9.222 6.213 -4.893 1.00 0.00 C ATOM 609 OD1 ASN A 41 10.114 6.880 -5.416 1.00 0.00 O ATOM 610 ND2 ASN A 41 9.471 5.246 -4.017 1.00 0.00 N ATOM 0 H ASN A 41 6.166 5.066 -3.915 1.00 0.00 H new ATOM 0 HA ASN A 41 6.528 5.552 -6.717 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.697 7.284 -5.944 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.241 6.787 -4.326 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.433 5.032 -3.754 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.700 4.718 -3.608 1.00 0.00 H new ATOM 617 N ALA A 42 8.024 3.065 -5.413 1.00 0.00 N ATOM 618 CA ALA A 42 8.893 1.926 -5.668 1.00 0.00 C ATOM 619 C ALA A 42 8.066 0.698 -6.017 1.00 0.00 C ATOM 620 O ALA A 42 8.489 -0.438 -5.808 1.00 0.00 O ATOM 621 CB ALA A 42 9.786 1.652 -4.467 1.00 0.00 C ATOM 0 H ALA A 42 7.425 2.961 -4.594 1.00 0.00 H new ATOM 0 HA ALA A 42 9.533 2.163 -6.518 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.428 0.797 -4.678 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.403 2.528 -4.265 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.168 1.435 -3.596 1.00 0.00 H new ATOM 627 N SER A 43 6.880 0.950 -6.555 1.00 0.00 N ATOM 628 CA SER A 43 5.968 -0.111 -6.950 1.00 0.00 C ATOM 629 C SER A 43 5.377 0.158 -8.334 1.00 0.00 C ATOM 630 O SER A 43 4.968 -0.771 -9.031 1.00 0.00 O ATOM 631 CB SER A 43 4.845 -0.260 -5.922 1.00 0.00 C ATOM 632 OG SER A 43 4.123 -1.462 -6.126 1.00 0.00 O ATOM 0 H SER A 43 6.526 1.891 -6.728 1.00 0.00 H new ATOM 0 HA SER A 43 6.535 -1.041 -6.994 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.265 -0.251 -4.916 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.168 0.591 -5.993 1.00 0.00 H new ATOM 0 HG SER A 43 3.191 -1.334 -5.853 1.00 0.00 H new ATOM 638 N VAL A 44 5.337 1.429 -8.731 1.00 0.00 N ATOM 639 CA VAL A 44 4.801 1.803 -10.030 1.00 0.00 C ATOM 640 C VAL A 44 5.653 2.887 -10.681 1.00 0.00 C ATOM 641 O VAL A 44 5.155 3.956 -11.037 1.00 0.00 O ATOM 642 CB VAL A 44 3.344 2.294 -9.924 1.00 0.00 C ATOM 643 CG1 VAL A 44 2.731 2.457 -11.307 1.00 0.00 C ATOM 644 CG2 VAL A 44 2.517 1.338 -9.076 1.00 0.00 C ATOM 0 H VAL A 44 5.670 2.213 -8.170 1.00 0.00 H new ATOM 0 HA VAL A 44 4.822 0.907 -10.651 1.00 0.00 H new ATOM 0 HB VAL A 44 3.345 3.269 -9.436 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.702 2.804 -11.210 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.308 3.185 -11.877 1.00 0.00 H new ATOM 0 HG13 VAL A 44 2.743 1.498 -11.826 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.491 1.702 -9.013 1.00 0.00 H new ATOM 0 HG22 VAL A 44 2.524 0.348 -9.532 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.943 1.278 -8.074 1.00 0.00 H new ATOM 654 N THR A 45 6.947 2.596 -10.811 1.00 0.00 N ATOM 655 CA THR A 45 7.914 3.506 -11.394 1.00 0.00 C ATOM 656 C THR A 45 7.292 4.434 -12.439 1.00 0.00 C ATOM 657 O THR A 45 6.374 4.045 -13.161 1.00 0.00 O ATOM 658 CB THR A 45 9.070 2.720 -12.020 1.00 0.00 C ATOM 659 OG1 THR A 45 8.921 1.331 -11.788 1.00 0.00 O ATOM 660 CG2 THR A 45 10.427 3.129 -11.489 1.00 0.00 C ATOM 0 H THR A 45 7.351 1.710 -10.509 1.00 0.00 H new ATOM 0 HA THR A 45 8.288 4.133 -10.584 1.00 0.00 H new ATOM 0 HB THR A 45 9.028 2.948 -13.085 1.00 0.00 H new ATOM 0 HG1 THR A 45 9.669 0.849 -12.198 1.00 0.00 H new ATOM 0 HG21 THR A 45 11.202 2.534 -11.973 1.00 0.00 H new ATOM 0 HG22 THR A 45 10.596 4.185 -11.698 1.00 0.00 H new ATOM 0 HG23 THR A 45 10.462 2.963 -10.412 1.00 0.00 H new ATOM 668 N ASN A 46 7.805 5.657 -12.518 1.00 0.00 N ATOM 669 CA ASN A 46 7.304 6.634 -13.476 1.00 0.00 C ATOM 670 C ASN A 46 8.203 7.866 -13.519 1.00 0.00 C ATOM 671 O ASN A 46 9.127 8.002 -12.718 1.00 0.00 O ATOM 672 CB ASN A 46 5.871 7.041 -13.120 1.00 0.00 C ATOM 673 CG ASN A 46 4.945 7.012 -14.321 1.00 0.00 C ATOM 674 OD1 ASN A 46 5.366 7.263 -15.450 1.00 0.00 O ATOM 675 ND2 ASN A 46 3.675 6.707 -14.082 1.00 0.00 N ATOM 0 H ASN A 46 8.567 5.995 -11.930 1.00 0.00 H new ATOM 0 HA ASN A 46 7.307 6.172 -14.463 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.486 6.370 -12.352 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.877 8.044 -12.693 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.005 6.674 -14.850 1.00 0.00 H new ATOM 0 HD22 ASN A 46 3.369 6.506 -13.130 1.00 0.00 H new ATOM 682 N SER A 47 7.923 8.761 -14.462 1.00 0.00 N ATOM 683 CA SER A 47 8.702 9.986 -14.616 1.00 0.00 C ATOM 684 C SER A 47 10.119 9.678 -15.091 1.00 0.00 C ATOM 685 O SER A 47 10.681 8.635 -14.757 1.00 0.00 O ATOM 686 CB SER A 47 8.753 10.755 -13.294 1.00 0.00 C ATOM 687 OG SER A 47 8.690 12.154 -13.514 1.00 0.00 O ATOM 0 H SER A 47 7.161 8.661 -15.132 1.00 0.00 H new ATOM 0 HA SER A 47 8.212 10.602 -15.369 1.00 0.00 H new ATOM 0 HB2 SER A 47 7.923 10.446 -12.658 1.00 0.00 H new ATOM 0 HB3 SER A 47 9.672 10.509 -12.762 1.00 0.00 H new ATOM 0 HG SER A 47 8.723 12.622 -12.654 1.00 0.00 H new ATOM 693 N VAL A 48 10.676 10.587 -15.891 1.00 0.00 N ATOM 694 CA VAL A 48 12.013 10.440 -16.442 1.00 0.00 C ATOM 695 C VAL A 48 12.195 9.091 -17.101 1.00 0.00 C ATOM 696 O VAL A 48 12.542 8.095 -16.467 1.00 0.00 O ATOM 697 CB VAL A 48 13.136 10.661 -15.420 1.00 0.00 C ATOM 698 CG1 VAL A 48 13.248 12.135 -15.062 1.00 0.00 C ATOM 699 CG2 VAL A 48 12.944 9.817 -14.170 1.00 0.00 C ATOM 0 H VAL A 48 10.207 11.448 -16.173 1.00 0.00 H new ATOM 0 HA VAL A 48 12.096 11.231 -17.187 1.00 0.00 H new ATOM 0 HB VAL A 48 14.068 10.340 -15.885 1.00 0.00 H new ATOM 0 HG11 VAL A 48 14.049 12.273 -14.336 1.00 0.00 H new ATOM 0 HG12 VAL A 48 13.468 12.712 -15.960 1.00 0.00 H new ATOM 0 HG13 VAL A 48 12.307 12.478 -14.633 1.00 0.00 H new ATOM 0 HG21 VAL A 48 13.762 10.006 -13.475 1.00 0.00 H new ATOM 0 HG22 VAL A 48 11.998 10.078 -13.697 1.00 0.00 H new ATOM 0 HG23 VAL A 48 12.935 8.761 -14.442 1.00 0.00 H new ATOM 709 N LYS A 49 11.955 9.093 -18.390 1.00 0.00 N ATOM 710 CA LYS A 49 12.079 7.893 -19.212 1.00 0.00 C ATOM 711 C LYS A 49 11.051 6.841 -18.808 1.00 0.00 C ATOM 712 O LYS A 49 10.536 6.858 -17.689 1.00 0.00 O ATOM 713 CB LYS A 49 13.490 7.314 -19.095 1.00 0.00 C ATOM 714 CG LYS A 49 14.058 6.824 -20.418 1.00 0.00 C ATOM 715 CD LYS A 49 15.354 7.537 -20.772 1.00 0.00 C ATOM 716 CE LYS A 49 15.133 8.611 -21.827 1.00 0.00 C ATOM 717 NZ LYS A 49 16.101 8.493 -22.952 1.00 0.00 N ATOM 0 H LYS A 49 11.667 9.923 -18.908 1.00 0.00 H new ATOM 0 HA LYS A 49 11.892 8.175 -20.248 1.00 0.00 H new ATOM 0 HB2 LYS A 49 14.153 8.075 -18.684 1.00 0.00 H new ATOM 0 HB3 LYS A 49 13.477 6.486 -18.386 1.00 0.00 H new ATOM 0 HG2 LYS A 49 14.237 5.750 -20.362 1.00 0.00 H new ATOM 0 HG3 LYS A 49 13.326 6.984 -21.210 1.00 0.00 H new ATOM 0 HD2 LYS A 49 15.778 7.989 -19.875 1.00 0.00 H new ATOM 0 HD3 LYS A 49 16.081 6.812 -21.137 1.00 0.00 H new ATOM 0 HE2 LYS A 49 14.117 8.536 -22.214 1.00 0.00 H new ATOM 0 HE3 LYS A 49 15.228 9.595 -21.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 15.917 9.243 -23.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 17.070 8.590 -22.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 15.993 7.564 -23.407 1.00 0.00 H new HETATM 731 N CY1 A 50 10.760 5.925 -19.726 1.00 0.00 N HETATM 732 CA CY1 A 50 9.796 4.862 -19.470 1.00 0.00 C HETATM 733 CB CY1 A 50 8.394 5.303 -19.899 1.00 0.00 C HETATM 734 SG CY1 A 50 7.344 5.726 -18.495 1.00 0.00 S HETATM 735 CD CY1 A 50 6.985 4.110 -17.777 1.00 0.00 C HETATM 736 NE CY1 A 50 6.063 3.366 -18.631 1.00 0.00 N HETATM 737 CZ CY1 A 50 4.888 3.831 -19.044 1.00 0.00 C HETATM 738 OAC CY1 A 50 4.449 4.944 -18.751 1.00 0.00 O HETATM 739 CM CY1 A 50 4.082 2.896 -19.925 1.00 0.00 C HETATM 740 C CY1 A 50 10.189 3.583 -20.203 1.00 0.00 C HETATM 741 O CY1 A 50 9.907 3.432 -21.392 1.00 0.00 O HETATM 0 HM3 CY1 A 50 4.651 2.663 -20.825 1.00 0.00 H new HETATM 0 HM2 CY1 A 50 3.871 1.975 -19.381 1.00 0.00 H new HETATM 0 HM1 CY1 A 50 3.144 3.376 -20.203 1.00 0.00 H new HETATM 0 HE CY1 A 50 6.338 2.430 -18.930 1.00 0.00 H new HETATM 0 HD3 CY1 A 50 7.910 3.547 -17.653 1.00 0.00 H new HETATM 0 HD2 CY1 A 50 6.551 4.234 -16.785 1.00 0.00 H new HETATM 0 HB3 CY1 A 50 8.474 6.165 -20.561 1.00 0.00 H new HETATM 0 HB2 CY1 A 50 7.924 4.503 -20.472 1.00 0.00 H new HETATM 0 HA CY1 A 50 9.792 4.657 -18.399 1.00 0.00 H new HETATM 752 N NH2 A 51 10.841 2.656 -19.510 1.00 0.00 N TER 755 NH2 A 51