USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 406 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 3 LYS NZ :NH3+ -156:sc= -0.0611 (180deg=-0.81) USER MOD Set 1.2: A 14 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 6 CYS SG : rot -134:sc= 0.315 USER MOD Set 2.2: A 9 CYS SG : rot 157:sc= 0.601 USER MOD Set 2.3: A 24 HIS : no HE2:sc= 0.265 K(o=1.2,f=0.17) USER MOD Set 2.4: A 25 CYS SG : rot 60:sc= 0.0177 USER MOD Set 2.5: A 30 HIS : no HD1:sc= 0.0322 K(o=1.2,f=0.68) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= -0.253 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0344 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.55! K(o=-2.5!,f=-2) USER MOD Single : A 17 SER OG : rot 180:sc= -0.134 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 60:sc= 0.832 USER MOD Single : A 26 SER OG : rot 64:sc= 0.253 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0984 K(o=-0.098,f=-2.1!) USER MOD Single : A 35 LYS NZ :NH3+ -136:sc= 0 (180deg=-0.0744) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 39:sc= 0.233 USER MOD Single : A 39 GLN : amide:sc= -0.845 K(o=-0.85,f=-2.1) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 146:sc= -4.52! (180deg=-5.63!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.0558) USER MOD Single : A 53 THR OG1 : rot 100:sc= 0.925 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -3.845 10.817 -11.596 1.00 0.00 N ATOM 35 CA LYS A 3 -4.485 9.964 -10.541 1.00 0.00 C ATOM 36 C LYS A 3 -3.478 8.944 -9.978 1.00 0.00 C ATOM 37 O LYS A 3 -2.393 8.783 -10.504 1.00 0.00 O ATOM 38 CB LYS A 3 -5.654 9.249 -11.233 1.00 0.00 C ATOM 39 CG LYS A 3 -6.633 10.289 -11.787 1.00 0.00 C ATOM 40 CD LYS A 3 -7.744 9.583 -12.564 1.00 0.00 C ATOM 41 CE LYS A 3 -8.676 10.624 -13.190 1.00 0.00 C ATOM 42 NZ LYS A 3 -9.357 11.275 -12.035 1.00 0.00 N ATOM 0 HA LYS A 3 -4.827 10.563 -9.697 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.282 8.618 -12.040 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.164 8.594 -10.526 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.060 10.872 -10.971 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.107 10.988 -12.438 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.313 8.952 -13.341 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.308 8.929 -11.899 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.117 11.351 -13.779 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.397 10.156 -13.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.262 11.680 -12.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.533 10.568 -11.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.752 12.031 -11.656 1.00 0.00 H new ATOM 56 N PHE A 4 -3.822 8.259 -8.906 1.00 0.00 N ATOM 57 CA PHE A 4 -2.878 7.262 -8.316 1.00 0.00 C ATOM 58 C PHE A 4 -3.604 5.925 -8.079 1.00 0.00 C ATOM 59 O PHE A 4 -4.819 5.873 -8.063 1.00 0.00 O ATOM 60 CB PHE A 4 -2.423 7.886 -6.992 1.00 0.00 C ATOM 61 CG PHE A 4 -1.468 6.951 -6.286 1.00 0.00 C ATOM 62 CD1 PHE A 4 -1.965 5.963 -5.429 1.00 0.00 C ATOM 63 CD2 PHE A 4 -0.088 7.072 -6.489 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.085 5.095 -4.775 1.00 0.00 C ATOM 65 CE2 PHE A 4 0.794 6.203 -5.835 1.00 0.00 C ATOM 66 CZ PHE A 4 0.296 5.214 -4.977 1.00 0.00 C ATOM 0 H PHE A 4 -4.714 8.351 -8.420 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.033 7.046 -8.969 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.937 8.844 -7.179 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.287 8.085 -6.358 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.030 5.871 -5.272 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.296 7.835 -7.150 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.470 4.333 -4.114 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.859 6.295 -5.992 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.976 4.544 -4.472 1.00 0.00 H new ATOM 76 N TYR A 5 -2.872 4.842 -7.905 1.00 0.00 N ATOM 77 CA TYR A 5 -3.530 3.520 -7.681 1.00 0.00 C ATOM 78 C TYR A 5 -2.837 2.759 -6.536 1.00 0.00 C ATOM 79 O TYR A 5 -1.625 2.654 -6.507 1.00 0.00 O ATOM 80 CB TYR A 5 -3.356 2.773 -9.006 1.00 0.00 C ATOM 81 CG TYR A 5 -4.015 1.414 -8.922 1.00 0.00 C ATOM 82 CD1 TYR A 5 -3.282 0.262 -9.226 1.00 0.00 C ATOM 83 CD2 TYR A 5 -5.358 1.310 -8.543 1.00 0.00 C ATOM 84 CE1 TYR A 5 -3.891 -0.996 -9.150 1.00 0.00 C ATOM 85 CE2 TYR A 5 -5.968 0.053 -8.467 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.235 -1.100 -8.771 1.00 0.00 C ATOM 87 OH TYR A 5 -5.837 -2.340 -8.697 1.00 0.00 O ATOM 0 H TYR A 5 -1.852 4.823 -7.909 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.578 3.621 -7.398 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.796 3.350 -9.819 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.296 2.659 -9.233 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.246 0.343 -9.519 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.924 2.200 -8.309 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.325 -1.886 -9.383 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.004 -0.028 -8.174 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.771 -2.234 -8.418 1.00 0.00 H new ATOM 97 N CYS A 6 -3.593 2.213 -5.603 1.00 0.00 N ATOM 98 CA CYS A 6 -2.964 1.450 -4.481 1.00 0.00 C ATOM 99 C CYS A 6 -3.288 -0.046 -4.628 1.00 0.00 C ATOM 100 O CYS A 6 -4.289 -0.518 -4.123 1.00 0.00 O ATOM 101 CB CYS A 6 -3.582 2.014 -3.196 1.00 0.00 C ATOM 102 SG CYS A 6 -2.654 1.403 -1.764 1.00 0.00 S ATOM 0 H CYS A 6 -4.611 2.265 -5.575 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.879 1.550 -4.473 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.563 3.104 -3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.627 1.715 -3.120 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.484 0.984 -0.856 1.00 0.00 H new ATOM 107 N ASP A 7 -2.454 -0.799 -5.326 1.00 0.00 N ATOM 108 CA ASP A 7 -2.734 -2.276 -5.507 1.00 0.00 C ATOM 109 C ASP A 7 -3.040 -2.956 -4.155 1.00 0.00 C ATOM 110 O ASP A 7 -3.857 -3.856 -4.089 1.00 0.00 O ATOM 111 CB ASP A 7 -1.471 -2.893 -6.141 1.00 0.00 C ATOM 112 CG ASP A 7 -0.268 -2.735 -5.201 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.634 -3.552 -5.287 1.00 0.00 O ATOM 114 OD2 ASP A 7 -0.268 -1.804 -4.413 1.00 0.00 O ATOM 0 H ASP A 7 -1.602 -0.461 -5.773 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.609 -2.422 -6.141 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.641 -3.949 -6.350 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.261 -2.409 -7.095 1.00 0.00 H new ATOM 119 N TYR A 8 -2.403 -2.532 -3.080 1.00 0.00 N ATOM 120 CA TYR A 8 -2.696 -3.177 -1.745 1.00 0.00 C ATOM 121 C TYR A 8 -4.160 -2.910 -1.345 1.00 0.00 C ATOM 122 O TYR A 8 -4.784 -3.731 -0.700 1.00 0.00 O ATOM 123 CB TYR A 8 -1.742 -2.551 -0.708 1.00 0.00 C ATOM 124 CG TYR A 8 -0.308 -2.697 -1.165 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.191 -3.951 -1.541 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.519 -1.570 -1.226 1.00 0.00 C ATOM 127 CE1 TYR A 8 1.515 -4.075 -1.981 1.00 0.00 C ATOM 128 CE2 TYR A 8 1.843 -1.694 -1.660 1.00 0.00 C ATOM 129 CZ TYR A 8 2.342 -2.947 -2.040 1.00 0.00 C ATOM 130 OH TYR A 8 3.646 -3.070 -2.482 1.00 0.00 O ATOM 0 H TYR A 8 -1.708 -1.785 -3.065 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.549 -4.256 -1.797 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.983 -1.497 -0.571 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.875 -3.036 0.259 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.445 -4.822 -1.492 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.135 -0.603 -0.938 1.00 0.00 H new ATOM 0 HE1 TYR A 8 1.898 -5.041 -2.275 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.481 -0.824 -1.702 1.00 0.00 H new ATOM 0 HH TYR A 8 4.082 -2.193 -2.463 1.00 0.00 H new ATOM 140 N CYS A 9 -4.720 -1.773 -1.723 1.00 0.00 N ATOM 141 CA CYS A 9 -6.150 -1.480 -1.357 1.00 0.00 C ATOM 142 C CYS A 9 -7.128 -1.852 -2.495 1.00 0.00 C ATOM 143 O CYS A 9 -8.328 -1.773 -2.313 1.00 0.00 O ATOM 144 CB CYS A 9 -6.208 0.031 -1.099 1.00 0.00 C ATOM 145 SG CYS A 9 -5.501 0.397 0.522 1.00 0.00 S ATOM 0 H CYS A 9 -4.252 -1.045 -2.263 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.449 -2.068 -0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.659 0.564 -1.875 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.240 0.378 -1.143 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.092 1.631 0.549 1.00 0.00 H new ATOM 150 N ASP A 10 -6.650 -2.245 -3.670 1.00 0.00 N ATOM 151 CA ASP A 10 -7.585 -2.598 -4.789 1.00 0.00 C ATOM 152 C ASP A 10 -8.535 -1.424 -5.083 1.00 0.00 C ATOM 153 O ASP A 10 -9.706 -1.620 -5.347 1.00 0.00 O ATOM 154 CB ASP A 10 -8.373 -3.822 -4.305 1.00 0.00 C ATOM 155 CG ASP A 10 -9.102 -4.460 -5.489 1.00 0.00 C ATOM 156 OD1 ASP A 10 -10.212 -4.038 -5.771 1.00 0.00 O ATOM 157 OD2 ASP A 10 -8.540 -5.359 -6.091 1.00 0.00 O ATOM 0 H ASP A 10 -5.658 -2.333 -3.892 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.046 -2.811 -5.712 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.698 -4.545 -3.848 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.090 -3.527 -3.539 1.00 0.00 H new ATOM 162 N THR A 11 -8.039 -0.202 -5.044 1.00 0.00 N ATOM 163 CA THR A 11 -8.914 0.976 -5.325 1.00 0.00 C ATOM 164 C THR A 11 -8.143 2.009 -6.161 1.00 0.00 C ATOM 165 O THR A 11 -6.945 1.890 -6.339 1.00 0.00 O ATOM 166 CB THR A 11 -9.283 1.548 -3.951 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.108 2.691 -4.123 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.015 1.945 -3.188 1.00 0.00 C ATOM 0 H THR A 11 -7.067 0.023 -4.830 1.00 0.00 H new ATOM 0 HA THR A 11 -9.804 0.706 -5.893 1.00 0.00 H new ATOM 0 HB THR A 11 -9.818 0.789 -3.381 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.347 3.057 -3.246 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.288 2.350 -2.214 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.383 1.068 -3.052 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.471 2.700 -3.755 1.00 0.00 H new ATOM 176 N TYR A 12 -8.812 3.018 -6.680 1.00 0.00 N ATOM 177 CA TYR A 12 -8.099 4.038 -7.504 1.00 0.00 C ATOM 178 C TYR A 12 -8.251 5.436 -6.883 1.00 0.00 C ATOM 179 O TYR A 12 -9.287 5.762 -6.335 1.00 0.00 O ATOM 180 CB TYR A 12 -8.775 3.976 -8.870 1.00 0.00 C ATOM 181 CG TYR A 12 -7.833 4.505 -9.923 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.952 5.823 -10.378 1.00 0.00 C ATOM 183 CD2 TYR A 12 -6.838 3.672 -10.447 1.00 0.00 C ATOM 184 CE1 TYR A 12 -7.074 6.306 -11.357 1.00 0.00 C ATOM 185 CE2 TYR A 12 -5.962 4.154 -11.425 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.079 5.471 -11.880 1.00 0.00 C ATOM 187 OH TYR A 12 -5.215 5.949 -12.844 1.00 0.00 O ATOM 0 H TYR A 12 -9.814 3.173 -6.566 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.028 3.843 -7.568 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.056 2.949 -9.102 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.693 4.564 -8.860 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.720 6.467 -9.975 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -6.746 2.655 -10.095 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.165 7.323 -11.709 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.195 3.509 -11.829 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.585 5.242 -13.098 1.00 0.00 H new ATOM 197 N LEU A 13 -7.234 6.271 -6.972 1.00 0.00 N ATOM 198 CA LEU A 13 -7.341 7.648 -6.390 1.00 0.00 C ATOM 199 C LEU A 13 -7.577 8.671 -7.514 1.00 0.00 C ATOM 200 O LEU A 13 -7.422 8.356 -8.678 1.00 0.00 O ATOM 201 CB LEU A 13 -6.004 7.909 -5.687 1.00 0.00 C ATOM 202 CG LEU A 13 -5.963 7.143 -4.361 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.541 5.693 -4.617 1.00 0.00 C ATOM 204 CD2 LEU A 13 -4.955 7.809 -3.417 1.00 0.00 C ATOM 0 H LEU A 13 -6.343 6.057 -7.420 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.175 7.736 -5.693 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.178 7.595 -6.326 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.879 8.977 -5.506 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.953 7.156 -3.905 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.513 5.150 -3.672 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.258 5.218 -5.287 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.552 5.677 -5.074 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.925 7.264 -2.473 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.966 7.797 -3.874 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.256 8.840 -3.232 1.00 0.00 H new ATOM 216 N THR A 14 -7.966 9.888 -7.183 1.00 0.00 N ATOM 217 CA THR A 14 -8.223 10.905 -8.261 1.00 0.00 C ATOM 218 C THR A 14 -7.086 11.947 -8.367 1.00 0.00 C ATOM 219 O THR A 14 -6.839 12.471 -9.438 1.00 0.00 O ATOM 220 CB THR A 14 -9.562 11.577 -7.898 1.00 0.00 C ATOM 221 OG1 THR A 14 -9.950 12.442 -8.955 1.00 0.00 O ATOM 222 CG2 THR A 14 -9.438 12.388 -6.600 1.00 0.00 C ATOM 0 H THR A 14 -8.114 10.216 -6.228 1.00 0.00 H new ATOM 0 HA THR A 14 -8.265 10.425 -9.239 1.00 0.00 H new ATOM 0 HB THR A 14 -10.311 10.800 -7.749 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.802 12.871 -8.730 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.397 12.851 -6.367 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.147 11.726 -5.784 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.682 13.163 -6.726 1.00 0.00 H new ATOM 230 N HIS A 15 -6.398 12.264 -7.288 1.00 0.00 N ATOM 231 CA HIS A 15 -5.300 13.280 -7.378 1.00 0.00 C ATOM 232 C HIS A 15 -3.936 12.618 -7.140 1.00 0.00 C ATOM 233 O HIS A 15 -3.723 11.985 -6.124 1.00 0.00 O ATOM 234 CB HIS A 15 -5.599 14.299 -6.276 1.00 0.00 C ATOM 235 CG HIS A 15 -6.932 14.950 -6.535 1.00 0.00 C ATOM 236 ND1 HIS A 15 -7.299 15.411 -7.790 1.00 0.00 N ATOM 237 CD2 HIS A 15 -7.994 15.223 -5.710 1.00 0.00 C ATOM 238 CE1 HIS A 15 -8.535 15.931 -7.686 1.00 0.00 C ATOM 239 NE2 HIS A 15 -9.006 15.843 -6.438 1.00 0.00 N ATOM 0 H HIS A 15 -6.549 11.866 -6.361 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.259 13.747 -8.362 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.607 13.806 -5.304 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.814 15.055 -6.244 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.038 14.992 -4.656 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -9.080 16.367 -8.510 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -9.912 16.161 -6.093 1.00 0.00 H new ATOM 247 N ASP A 16 -3.006 12.755 -8.065 1.00 0.00 N ATOM 248 CA ASP A 16 -1.662 12.125 -7.867 1.00 0.00 C ATOM 249 C ASP A 16 -0.651 13.167 -7.347 1.00 0.00 C ATOM 250 O ASP A 16 0.314 13.498 -8.010 1.00 0.00 O ATOM 251 CB ASP A 16 -1.267 11.568 -9.248 1.00 0.00 C ATOM 252 CG ASP A 16 -0.987 12.706 -10.241 1.00 0.00 C ATOM 253 OD1 ASP A 16 0.138 12.802 -10.701 1.00 0.00 O ATOM 254 OD2 ASP A 16 -1.906 13.458 -10.522 1.00 0.00 O ATOM 0 H ASP A 16 -3.122 13.271 -8.937 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.678 11.331 -7.120 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.382 10.939 -9.151 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.067 10.935 -9.631 1.00 0.00 H new ATOM 259 N SER A 17 -0.867 13.679 -6.155 1.00 0.00 N ATOM 260 CA SER A 17 0.075 14.691 -5.588 1.00 0.00 C ATOM 261 C SER A 17 0.795 14.108 -4.359 1.00 0.00 C ATOM 262 O SER A 17 0.534 12.986 -3.975 1.00 0.00 O ATOM 263 CB SER A 17 -0.813 15.879 -5.198 1.00 0.00 C ATOM 264 OG SER A 17 -1.065 15.853 -3.798 1.00 0.00 O ATOM 0 H SER A 17 -1.655 13.438 -5.554 1.00 0.00 H new ATOM 0 HA SER A 17 0.852 14.986 -6.293 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.325 16.815 -5.472 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.754 15.837 -5.747 1.00 0.00 H new ATOM 0 HG SER A 17 -1.631 16.615 -3.553 1.00 0.00 H new ATOM 270 N PRO A 18 1.684 14.884 -3.776 1.00 0.00 N ATOM 271 CA PRO A 18 2.429 14.403 -2.583 1.00 0.00 C ATOM 272 C PRO A 18 1.508 14.348 -1.351 1.00 0.00 C ATOM 273 O PRO A 18 1.633 13.461 -0.527 1.00 0.00 O ATOM 274 CB PRO A 18 3.531 15.442 -2.401 1.00 0.00 C ATOM 275 CG PRO A 18 3.008 16.685 -3.045 1.00 0.00 C ATOM 276 CD PRO A 18 2.079 16.254 -4.151 1.00 0.00 C ATOM 0 HA PRO A 18 2.822 13.394 -2.705 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.747 15.606 -1.345 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.460 15.117 -2.869 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.481 17.303 -2.318 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.826 17.287 -3.441 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.213 16.913 -4.224 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.577 16.274 -5.120 1.00 0.00 H new ATOM 284 N SER A 19 0.582 15.280 -1.214 1.00 0.00 N ATOM 285 CA SER A 19 -0.336 15.244 -0.020 1.00 0.00 C ATOM 286 C SER A 19 -1.404 14.154 -0.210 1.00 0.00 C ATOM 287 O SER A 19 -1.749 13.458 0.726 1.00 0.00 O ATOM 288 CB SER A 19 -0.997 16.627 0.070 1.00 0.00 C ATOM 289 OG SER A 19 -1.437 16.850 1.404 1.00 0.00 O ATOM 0 H SER A 19 0.425 16.050 -1.865 1.00 0.00 H new ATOM 0 HA SER A 19 0.213 15.014 0.893 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.289 17.401 -0.226 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.840 16.686 -0.618 1.00 0.00 H new ATOM 0 HG SER A 19 -1.858 17.733 1.466 1.00 0.00 H new ATOM 295 N VAL A 20 -1.930 13.993 -1.410 1.00 0.00 N ATOM 296 CA VAL A 20 -2.980 12.930 -1.630 1.00 0.00 C ATOM 297 C VAL A 20 -2.409 11.548 -1.266 1.00 0.00 C ATOM 298 O VAL A 20 -2.980 10.836 -0.461 1.00 0.00 O ATOM 299 CB VAL A 20 -3.350 12.984 -3.127 1.00 0.00 C ATOM 300 CG1 VAL A 20 -4.354 11.870 -3.469 1.00 0.00 C ATOM 301 CG2 VAL A 20 -3.969 14.350 -3.448 1.00 0.00 C ATOM 0 H VAL A 20 -1.684 14.541 -2.234 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.857 13.099 -1.006 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.448 12.839 -3.722 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.606 11.920 -4.528 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.910 10.899 -3.247 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.258 12.000 -2.874 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.231 14.391 -4.505 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.866 14.494 -2.846 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.250 15.137 -3.222 1.00 0.00 H new ATOM 311 N ARG A 21 -1.288 11.158 -1.846 1.00 0.00 N ATOM 312 CA ARG A 21 -0.703 9.806 -1.507 1.00 0.00 C ATOM 313 C ARG A 21 -0.495 9.695 0.011 1.00 0.00 C ATOM 314 O ARG A 21 -0.939 8.744 0.628 1.00 0.00 O ATOM 315 CB ARG A 21 0.649 9.709 -2.235 1.00 0.00 C ATOM 316 CG ARG A 21 0.413 9.350 -3.703 1.00 0.00 C ATOM 317 CD ARG A 21 1.703 9.573 -4.496 1.00 0.00 C ATOM 318 NE ARG A 21 2.687 8.625 -3.904 1.00 0.00 N ATOM 319 CZ ARG A 21 3.811 9.073 -3.414 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.971 9.162 -2.122 1.00 0.00 N ATOM 321 NH2 ARG A 21 4.777 9.430 -4.217 1.00 0.00 N ATOM 0 H ARG A 21 -0.761 11.705 -2.527 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.369 9.000 -1.816 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.182 10.657 -2.163 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.276 8.954 -1.761 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.096 8.311 -3.788 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.390 9.962 -4.114 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.553 9.375 -5.557 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.047 10.604 -4.409 1.00 0.00 H new ATOM 0 HE ARG A 21 2.483 7.626 -3.881 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.218 8.881 -1.494 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.850 9.512 -1.740 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.653 9.359 -5.227 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.655 9.780 -3.834 1.00 0.00 H new ATOM 335 N LYS A 22 0.155 10.666 0.626 1.00 0.00 N ATOM 336 CA LYS A 22 0.348 10.595 2.118 1.00 0.00 C ATOM 337 C LYS A 22 -1.029 10.608 2.796 1.00 0.00 C ATOM 338 O LYS A 22 -1.268 9.867 3.731 1.00 0.00 O ATOM 339 CB LYS A 22 1.161 11.835 2.528 1.00 0.00 C ATOM 340 CG LYS A 22 2.655 11.521 2.433 1.00 0.00 C ATOM 341 CD LYS A 22 3.408 12.272 3.533 1.00 0.00 C ATOM 342 CE LYS A 22 4.790 12.684 3.019 1.00 0.00 C ATOM 343 NZ LYS A 22 5.528 13.142 4.229 1.00 0.00 N ATOM 0 H LYS A 22 0.552 11.487 0.170 1.00 0.00 H new ATOM 0 HA LYS A 22 0.872 9.687 2.416 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.913 12.676 1.880 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.905 12.131 3.545 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.819 10.448 2.534 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.036 11.811 1.454 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.844 13.154 3.837 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.510 11.639 4.415 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.298 11.848 2.539 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.715 13.479 2.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.486 13.442 3.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.024 13.943 4.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.590 12.362 4.914 1.00 0.00 H new ATOM 357 N THR A 23 -1.957 11.423 2.314 1.00 0.00 N ATOM 358 CA THR A 23 -3.336 11.436 2.931 1.00 0.00 C ATOM 359 C THR A 23 -3.903 10.008 2.877 1.00 0.00 C ATOM 360 O THR A 23 -4.441 9.510 3.849 1.00 0.00 O ATOM 361 CB THR A 23 -4.192 12.394 2.079 1.00 0.00 C ATOM 362 OG1 THR A 23 -3.644 13.703 2.150 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.630 12.419 2.600 1.00 0.00 C ATOM 0 H THR A 23 -1.821 12.067 1.535 1.00 0.00 H new ATOM 0 HA THR A 23 -3.324 11.766 3.970 1.00 0.00 H new ATOM 0 HB THR A 23 -4.193 12.048 1.046 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.727 13.693 1.805 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.226 13.099 1.991 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.054 11.416 2.545 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.636 12.760 3.635 1.00 0.00 H new ATOM 371 N HIS A 24 -3.749 9.332 1.753 1.00 0.00 N ATOM 372 CA HIS A 24 -4.247 7.917 1.662 1.00 0.00 C ATOM 373 C HIS A 24 -3.470 7.049 2.672 1.00 0.00 C ATOM 374 O HIS A 24 -4.032 6.168 3.295 1.00 0.00 O ATOM 375 CB HIS A 24 -3.961 7.441 0.221 1.00 0.00 C ATOM 376 CG HIS A 24 -4.388 6.004 0.071 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.694 5.636 -0.207 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.689 4.832 0.199 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.739 4.290 -0.229 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.540 3.750 0.015 1.00 0.00 N ATOM 0 H HIS A 24 -3.307 9.695 0.908 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.311 7.844 1.889 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.497 8.067 -0.493 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.899 7.541 -0.002 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.478 6.269 -0.366 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.633 4.760 0.412 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.634 3.717 -0.420 1.00 0.00 H new ATOM 388 N CYS A 25 -2.182 7.292 2.837 1.00 0.00 N ATOM 389 CA CYS A 25 -1.384 6.474 3.808 1.00 0.00 C ATOM 390 C CYS A 25 -1.323 7.180 5.173 1.00 0.00 C ATOM 391 O CYS A 25 -0.252 7.418 5.702 1.00 0.00 O ATOM 392 CB CYS A 25 0.017 6.375 3.195 1.00 0.00 C ATOM 393 SG CYS A 25 0.893 4.960 3.910 1.00 0.00 S ATOM 0 H CYS A 25 -1.658 8.015 2.344 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.825 5.491 3.975 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.055 6.262 2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.573 7.293 3.383 1.00 0.00 H new ATOM 0 HG CYS A 25 0.234 3.868 3.656 1.00 0.00 H new ATOM 399 N SER A 26 -2.457 7.511 5.754 1.00 0.00 N ATOM 400 CA SER A 26 -2.446 8.193 7.082 1.00 0.00 C ATOM 401 C SER A 26 -3.082 7.284 8.145 1.00 0.00 C ATOM 402 O SER A 26 -3.814 7.746 9.000 1.00 0.00 O ATOM 403 CB SER A 26 -3.280 9.459 6.891 1.00 0.00 C ATOM 404 OG SER A 26 -2.425 10.535 6.530 1.00 0.00 O ATOM 0 H SER A 26 -3.383 7.337 5.364 1.00 0.00 H new ATOM 0 HA SER A 26 -1.435 8.423 7.419 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.031 9.300 6.117 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.816 9.698 7.810 1.00 0.00 H new ATOM 0 HG SER A 26 -2.011 10.347 5.662 1.00 0.00 H new ATOM 410 N GLY A 27 -2.812 5.993 8.100 1.00 0.00 N ATOM 411 CA GLY A 27 -3.409 5.071 9.109 1.00 0.00 C ATOM 412 C GLY A 27 -2.356 4.053 9.566 1.00 0.00 C ATOM 413 O GLY A 27 -1.455 3.714 8.822 1.00 0.00 O ATOM 0 H GLY A 27 -2.207 5.548 7.410 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.774 5.640 9.964 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.267 4.553 8.680 1.00 0.00 H new ATOM 417 N ARG A 28 -2.468 3.548 10.778 1.00 0.00 N ATOM 418 CA ARG A 28 -1.467 2.530 11.256 1.00 0.00 C ATOM 419 C ARG A 28 -1.811 1.117 10.728 1.00 0.00 C ATOM 420 O ARG A 28 -1.001 0.216 10.826 1.00 0.00 O ATOM 421 CB ARG A 28 -1.526 2.551 12.791 1.00 0.00 C ATOM 422 CG ARG A 28 -0.456 1.614 13.357 1.00 0.00 C ATOM 423 CD ARG A 28 -0.225 1.936 14.835 1.00 0.00 C ATOM 424 NE ARG A 28 0.937 2.867 14.848 1.00 0.00 N ATOM 425 CZ ARG A 28 0.786 4.093 15.271 1.00 0.00 C ATOM 426 NH1 ARG A 28 0.105 4.329 16.358 1.00 0.00 N ATOM 427 NH2 ARG A 28 1.315 5.082 14.605 1.00 0.00 N ATOM 0 H ARG A 28 -3.197 3.792 11.448 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.469 2.771 10.889 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.367 3.565 13.158 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.514 2.240 13.132 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.770 0.576 13.245 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.474 1.728 12.800 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.106 2.398 15.281 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.014 1.033 15.408 1.00 0.00 H new ATOM 0 HE ARG A 28 1.851 2.547 14.527 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.310 3.556 16.878 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.013 5.287 16.688 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.846 4.897 13.754 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.197 6.040 14.935 1.00 0.00 H new ATOM 441 N LYS A 29 -2.993 0.906 10.167 1.00 0.00 N ATOM 442 CA LYS A 29 -3.336 -0.462 9.644 1.00 0.00 C ATOM 443 C LYS A 29 -2.942 -0.614 8.159 1.00 0.00 C ATOM 444 O LYS A 29 -2.798 -1.724 7.682 1.00 0.00 O ATOM 445 CB LYS A 29 -4.855 -0.614 9.808 1.00 0.00 C ATOM 446 CG LYS A 29 -5.204 -2.095 9.973 1.00 0.00 C ATOM 447 CD LYS A 29 -6.724 -2.256 10.049 1.00 0.00 C ATOM 448 CE LYS A 29 -7.189 -2.034 11.490 1.00 0.00 C ATOM 449 NZ LYS A 29 -8.474 -1.292 11.369 1.00 0.00 N ATOM 0 H LYS A 29 -3.720 1.612 10.052 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.790 -1.230 10.191 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.196 -0.050 10.676 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.368 -0.203 8.939 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.808 -2.668 9.135 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.740 -2.490 10.877 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.210 -1.541 9.385 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.012 -3.252 9.712 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.328 -2.982 12.011 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.455 -1.463 12.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.856 -1.102 12.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.310 -0.391 10.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.155 -1.863 10.829 1.00 0.00 H new ATOM 463 N HIS A 30 -2.775 0.473 7.412 1.00 0.00 N ATOM 464 CA HIS A 30 -2.396 0.335 5.949 1.00 0.00 C ATOM 465 C HIS A 30 -1.209 -0.630 5.775 1.00 0.00 C ATOM 466 O HIS A 30 -1.211 -1.455 4.881 1.00 0.00 O ATOM 467 CB HIS A 30 -2.001 1.737 5.458 1.00 0.00 C ATOM 468 CG HIS A 30 -2.043 1.767 3.955 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.897 1.712 3.179 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.090 1.836 3.072 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.279 1.747 1.889 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.607 1.822 1.767 1.00 0.00 N ATOM 0 H HIS A 30 -2.882 1.431 7.745 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.232 -0.069 5.378 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.682 2.483 5.867 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.001 1.990 5.811 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.133 1.893 3.348 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.595 1.718 1.054 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.150 1.861 0.904 1.00 0.00 H new ATOM 480 N LYS A 31 -0.202 -0.547 6.625 1.00 0.00 N ATOM 481 CA LYS A 31 0.964 -1.492 6.482 1.00 0.00 C ATOM 482 C LYS A 31 0.469 -2.931 6.682 1.00 0.00 C ATOM 483 O LYS A 31 0.652 -3.774 5.824 1.00 0.00 O ATOM 484 CB LYS A 31 1.986 -1.120 7.568 1.00 0.00 C ATOM 485 CG LYS A 31 2.964 -0.083 7.014 1.00 0.00 C ATOM 486 CD LYS A 31 4.324 -0.248 7.697 1.00 0.00 C ATOM 487 CE LYS A 31 4.309 0.478 9.044 1.00 0.00 C ATOM 488 NZ LYS A 31 5.060 -0.416 9.970 1.00 0.00 N ATOM 0 H LYS A 31 -0.137 0.119 7.395 1.00 0.00 H new ATOM 0 HA LYS A 31 1.421 -1.419 5.495 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.473 -0.721 8.443 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.527 -2.009 7.893 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.069 -0.206 5.936 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.579 0.923 7.184 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.543 -1.306 7.844 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.113 0.156 7.063 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.782 1.457 8.970 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.290 0.642 9.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.093 0.014 10.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.583 -1.338 10.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.029 -0.548 9.615 1.00 0.00 H new ATOM 502 N GLU A 32 -0.179 -3.216 7.796 1.00 0.00 N ATOM 503 CA GLU A 32 -0.706 -4.613 8.009 1.00 0.00 C ATOM 504 C GLU A 32 -1.703 -4.953 6.887 1.00 0.00 C ATOM 505 O GLU A 32 -1.729 -6.065 6.395 1.00 0.00 O ATOM 506 CB GLU A 32 -1.418 -4.619 9.372 1.00 0.00 C ATOM 507 CG GLU A 32 -1.532 -6.058 9.882 1.00 0.00 C ATOM 508 CD GLU A 32 -2.423 -6.091 11.124 1.00 0.00 C ATOM 509 OE1 GLU A 32 -3.500 -6.659 11.041 1.00 0.00 O ATOM 510 OE2 GLU A 32 -2.015 -5.546 12.136 1.00 0.00 O ATOM 0 H GLU A 32 -0.363 -2.557 8.553 1.00 0.00 H new ATOM 0 HA GLU A 32 0.096 -5.351 7.992 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.863 -4.011 10.087 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.409 -4.175 9.278 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.950 -6.698 9.105 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.543 -6.450 10.120 1.00 0.00 H new ATOM 517 N ASN A 33 -2.517 -3.997 6.468 1.00 0.00 N ATOM 518 CA ASN A 33 -3.501 -4.281 5.360 1.00 0.00 C ATOM 519 C ASN A 33 -2.754 -4.776 4.109 1.00 0.00 C ATOM 520 O ASN A 33 -3.211 -5.681 3.434 1.00 0.00 O ATOM 521 CB ASN A 33 -4.216 -2.954 5.056 1.00 0.00 C ATOM 522 CG ASN A 33 -5.337 -2.732 6.080 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.858 -3.679 6.635 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.736 -1.515 6.359 1.00 0.00 N ATOM 0 H ASN A 33 -2.542 -3.047 6.840 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.213 -5.053 5.652 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.505 -2.128 5.094 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.629 -2.973 4.047 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.481 -1.366 7.040 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.301 -0.717 5.896 1.00 0.00 H new ATOM 531 N VAL A 34 -1.605 -4.203 3.797 1.00 0.00 N ATOM 532 CA VAL A 34 -0.848 -4.678 2.583 1.00 0.00 C ATOM 533 C VAL A 34 -0.435 -6.150 2.768 1.00 0.00 C ATOM 534 O VAL A 34 -0.442 -6.913 1.820 1.00 0.00 O ATOM 535 CB VAL A 34 0.391 -3.767 2.445 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.275 -4.245 1.281 1.00 0.00 C ATOM 537 CG2 VAL A 34 -0.071 -2.324 2.186 1.00 0.00 C ATOM 0 H VAL A 34 -1.167 -3.443 4.318 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.460 -4.623 1.683 1.00 0.00 H new ATOM 0 HB VAL A 34 0.973 -3.809 3.366 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.145 -3.594 1.194 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.603 -5.267 1.469 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.704 -4.213 0.353 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.799 -1.675 2.088 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.656 -2.289 1.267 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.685 -1.983 3.020 1.00 0.00 H new ATOM 547 N LYS A 35 -0.085 -6.566 3.976 1.00 0.00 N ATOM 548 CA LYS A 35 0.313 -8.012 4.186 1.00 0.00 C ATOM 549 C LYS A 35 -0.773 -8.945 3.626 1.00 0.00 C ATOM 550 O LYS A 35 -0.470 -9.951 3.013 1.00 0.00 O ATOM 551 CB LYS A 35 0.451 -8.217 5.704 1.00 0.00 C ATOM 552 CG LYS A 35 1.257 -9.489 5.976 1.00 0.00 C ATOM 553 CD LYS A 35 1.360 -9.716 7.486 1.00 0.00 C ATOM 554 CE LYS A 35 0.252 -10.673 7.936 1.00 0.00 C ATOM 555 NZ LYS A 35 0.766 -12.033 7.614 1.00 0.00 N ATOM 0 H LYS A 35 -0.058 -5.980 4.811 1.00 0.00 H new ATOM 0 HA LYS A 35 1.247 -8.240 3.672 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.946 -7.357 6.154 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.535 -8.293 6.163 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.777 -10.345 5.501 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.253 -9.401 5.542 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.337 -10.130 7.736 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.272 -8.767 8.014 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.049 -10.569 9.002 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.682 -10.470 7.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.009 -12.596 7.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.565 -11.955 6.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.083 -12.500 8.487 1.00 0.00 H new ATOM 569 N ASP A 36 -2.034 -8.609 3.812 1.00 0.00 N ATOM 570 CA ASP A 36 -3.126 -9.486 3.258 1.00 0.00 C ATOM 571 C ASP A 36 -2.977 -9.620 1.731 1.00 0.00 C ATOM 572 O ASP A 36 -3.311 -10.646 1.167 1.00 0.00 O ATOM 573 CB ASP A 36 -4.461 -8.803 3.600 1.00 0.00 C ATOM 574 CG ASP A 36 -5.620 -9.701 3.167 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.167 -10.381 4.020 1.00 0.00 O ATOM 576 OD2 ASP A 36 -5.943 -9.693 1.991 1.00 0.00 O ATOM 0 H ASP A 36 -2.351 -7.780 4.315 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.077 -10.487 3.686 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.518 -8.609 4.671 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.527 -7.838 3.097 1.00 0.00 H new ATOM 581 N TYR A 37 -2.479 -8.599 1.047 1.00 0.00 N ATOM 582 CA TYR A 37 -2.325 -8.714 -0.448 1.00 0.00 C ATOM 583 C TYR A 37 -1.263 -9.771 -0.791 1.00 0.00 C ATOM 584 O TYR A 37 -1.519 -10.677 -1.562 1.00 0.00 O ATOM 585 CB TYR A 37 -1.883 -7.334 -0.958 1.00 0.00 C ATOM 586 CG TYR A 37 -1.864 -7.338 -2.467 1.00 0.00 C ATOM 587 CD1 TYR A 37 -0.643 -7.302 -3.152 1.00 0.00 C ATOM 588 CD2 TYR A 37 -3.066 -7.377 -3.182 1.00 0.00 C ATOM 589 CE1 TYR A 37 -0.626 -7.307 -4.553 1.00 0.00 C ATOM 590 CE2 TYR A 37 -3.049 -7.380 -4.582 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.829 -7.346 -5.268 1.00 0.00 C ATOM 592 OH TYR A 37 -1.812 -7.349 -6.648 1.00 0.00 O ATOM 0 H TYR A 37 -2.180 -7.712 1.452 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.261 -9.021 -0.914 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.564 -6.565 -0.594 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.893 -7.092 -0.572 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.285 -7.270 -2.601 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.008 -7.405 -2.654 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.315 -7.281 -5.082 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.977 -7.409 -5.133 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.731 -7.379 -6.986 1.00 0.00 H new ATOM 602 N TYR A 38 -0.074 -9.674 -0.223 1.00 0.00 N ATOM 603 CA TYR A 38 0.982 -10.697 -0.531 1.00 0.00 C ATOM 604 C TYR A 38 1.084 -11.752 0.590 1.00 0.00 C ATOM 605 O TYR A 38 2.148 -12.273 0.853 1.00 0.00 O ATOM 606 CB TYR A 38 2.310 -9.925 -0.722 1.00 0.00 C ATOM 607 CG TYR A 38 2.802 -9.302 0.574 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.621 -10.035 1.445 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.456 -7.981 0.893 1.00 0.00 C ATOM 610 CE1 TYR A 38 4.085 -9.450 2.628 1.00 0.00 C ATOM 611 CE2 TYR A 38 2.920 -7.400 2.077 1.00 0.00 C ATOM 612 CZ TYR A 38 3.734 -8.133 2.945 1.00 0.00 C ATOM 613 OH TYR A 38 4.194 -7.558 4.112 1.00 0.00 O ATOM 0 H TYR A 38 0.204 -8.941 0.430 1.00 0.00 H new ATOM 0 HA TYR A 38 0.735 -11.252 -1.436 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.070 -10.603 -1.109 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.170 -9.144 -1.469 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.894 -11.051 1.202 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.830 -7.411 0.223 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.715 -10.016 3.298 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.649 -6.383 2.321 1.00 0.00 H new ATOM 0 HH TYR A 38 5.120 -7.837 4.271 1.00 0.00 H new ATOM 623 N GLN A 39 -0.016 -12.097 1.236 1.00 0.00 N ATOM 624 CA GLN A 39 0.054 -13.142 2.320 1.00 0.00 C ATOM 625 C GLN A 39 0.093 -14.548 1.699 1.00 0.00 C ATOM 626 O GLN A 39 0.767 -15.428 2.202 1.00 0.00 O ATOM 627 CB GLN A 39 -1.207 -12.973 3.180 1.00 0.00 C ATOM 628 CG GLN A 39 -0.916 -13.438 4.607 1.00 0.00 C ATOM 629 CD GLN A 39 -1.043 -14.966 4.683 1.00 0.00 C ATOM 630 OE1 GLN A 39 -0.072 -15.650 4.934 1.00 0.00 O ATOM 631 NE2 GLN A 39 -2.204 -15.537 4.473 1.00 0.00 N ATOM 0 H GLN A 39 -0.943 -11.708 1.063 1.00 0.00 H new ATOM 0 HA GLN A 39 0.955 -13.023 2.922 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.521 -11.929 3.183 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.029 -13.552 2.758 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.087 -13.130 4.904 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.612 -12.969 5.303 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.022 -14.966 4.262 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.289 -16.552 4.521 1.00 0.00 H new ATOM 640 N LYS A 40 -0.616 -14.770 0.612 1.00 0.00 N ATOM 641 CA LYS A 40 -0.603 -16.124 -0.032 1.00 0.00 C ATOM 642 C LYS A 40 0.121 -16.081 -1.392 1.00 0.00 C ATOM 643 O LYS A 40 -0.200 -16.842 -2.285 1.00 0.00 O ATOM 644 CB LYS A 40 -2.070 -16.471 -0.239 1.00 0.00 C ATOM 645 CG LYS A 40 -2.276 -17.977 -0.062 1.00 0.00 C ATOM 646 CD LYS A 40 -2.610 -18.278 1.400 1.00 0.00 C ATOM 647 CE LYS A 40 -3.547 -19.486 1.471 1.00 0.00 C ATOM 648 NZ LYS A 40 -4.480 -19.184 2.593 1.00 0.00 N ATOM 0 H LYS A 40 -1.199 -14.075 0.147 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.079 -16.857 0.582 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.687 -15.924 0.474 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.388 -16.166 -1.236 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.082 -18.323 -0.709 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.376 -18.515 -0.359 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.696 -18.480 1.959 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.082 -17.411 1.862 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.087 -19.622 0.534 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.992 -20.406 1.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.155 -19.968 2.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.938 -19.066 3.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.999 -18.307 2.386 1.00 0.00 H new ATOM 662 N TRP A 41 1.088 -15.205 -1.560 1.00 0.00 N ATOM 663 CA TRP A 41 1.818 -15.136 -2.872 1.00 0.00 C ATOM 664 C TRP A 41 3.070 -16.030 -2.829 1.00 0.00 C ATOM 665 O TRP A 41 3.389 -16.696 -3.797 1.00 0.00 O ATOM 666 CB TRP A 41 2.208 -13.659 -3.059 1.00 0.00 C ATOM 667 CG TRP A 41 2.939 -13.481 -4.353 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.547 -13.984 -5.546 1.00 0.00 C ATOM 669 CD2 TRP A 41 4.179 -12.758 -4.600 1.00 0.00 C ATOM 670 NE1 TRP A 41 3.468 -13.615 -6.511 1.00 0.00 N ATOM 671 CE2 TRP A 41 4.493 -12.858 -5.976 1.00 0.00 C ATOM 672 CE3 TRP A 41 5.053 -12.032 -3.772 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.634 -12.259 -6.511 1.00 0.00 C ATOM 674 CZ3 TRP A 41 6.203 -11.428 -4.306 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.493 -11.542 -5.673 1.00 0.00 C ATOM 0 H TRP A 41 1.401 -14.540 -0.853 1.00 0.00 H new ATOM 0 HA TRP A 41 1.202 -15.489 -3.699 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.315 -13.035 -3.048 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.836 -13.332 -2.230 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.660 -14.577 -5.717 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.399 -13.870 -7.496 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.839 -11.938 -2.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.852 -12.349 -7.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.867 -10.873 -3.660 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.379 -11.076 -6.078 1.00 0.00 H new ATOM 686 N MET A 42 3.783 -16.054 -1.721 1.00 0.00 N ATOM 687 CA MET A 42 5.006 -16.909 -1.637 1.00 0.00 C ATOM 688 C MET A 42 5.146 -17.504 -0.227 1.00 0.00 C ATOM 689 O MET A 42 5.159 -18.709 -0.060 1.00 0.00 O ATOM 690 CB MET A 42 6.171 -15.964 -1.941 1.00 0.00 C ATOM 691 CG MET A 42 7.196 -16.679 -2.823 1.00 0.00 C ATOM 692 SD MET A 42 6.486 -16.970 -4.462 1.00 0.00 S ATOM 693 CE MET A 42 6.233 -15.235 -4.912 1.00 0.00 C ATOM 0 H MET A 42 3.568 -15.520 -0.879 1.00 0.00 H new ATOM 0 HA MET A 42 4.970 -17.749 -2.331 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.805 -15.069 -2.444 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.640 -15.638 -1.012 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.100 -16.077 -2.909 1.00 0.00 H new ATOM 0 HG3 MET A 42 7.486 -17.626 -2.367 1.00 0.00 H new ATOM 0 HE1 MET A 42 6.386 -15.111 -5.984 1.00 0.00 H new ATOM 0 HE2 MET A 42 5.217 -14.937 -4.654 1.00 0.00 H new ATOM 0 HE3 MET A 42 6.943 -14.611 -4.369 1.00 0.00 H new ATOM 703 N GLU A 43 5.254 -16.673 0.789 1.00 0.00 N ATOM 704 CA GLU A 43 5.397 -17.207 2.181 1.00 0.00 C ATOM 705 C GLU A 43 4.824 -16.205 3.202 1.00 0.00 C ATOM 706 O GLU A 43 4.189 -15.236 2.827 1.00 0.00 O ATOM 707 CB GLU A 43 6.906 -17.400 2.382 1.00 0.00 C ATOM 708 CG GLU A 43 7.635 -16.064 2.205 1.00 0.00 C ATOM 709 CD GLU A 43 9.144 -16.310 2.155 1.00 0.00 C ATOM 710 OE1 GLU A 43 9.735 -16.036 1.123 1.00 0.00 O ATOM 711 OE2 GLU A 43 9.684 -16.768 3.148 1.00 0.00 O ATOM 0 H GLU A 43 5.249 -15.656 0.712 1.00 0.00 H new ATOM 0 HA GLU A 43 4.851 -18.139 2.325 1.00 0.00 H new ATOM 0 HB2 GLU A 43 7.100 -17.800 3.377 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.286 -18.128 1.666 1.00 0.00 H new ATOM 0 HG2 GLU A 43 7.305 -15.576 1.288 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.392 -15.393 3.029 1.00 0.00 H new ATOM 718 N GLU A 44 5.040 -16.423 4.484 1.00 0.00 N ATOM 719 CA GLU A 44 4.499 -15.469 5.505 1.00 0.00 C ATOM 720 C GLU A 44 5.637 -14.618 6.090 1.00 0.00 C ATOM 721 O GLU A 44 5.803 -14.539 7.292 1.00 0.00 O ATOM 722 CB GLU A 44 3.867 -16.347 6.592 1.00 0.00 C ATOM 723 CG GLU A 44 2.625 -17.039 6.029 1.00 0.00 C ATOM 724 CD GLU A 44 1.678 -17.400 7.176 1.00 0.00 C ATOM 725 OE1 GLU A 44 1.338 -18.566 7.290 1.00 0.00 O ATOM 726 OE2 GLU A 44 1.310 -16.505 7.918 1.00 0.00 O ATOM 0 H GLU A 44 5.563 -17.214 4.861 1.00 0.00 H new ATOM 0 HA GLU A 44 3.773 -14.779 5.075 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.585 -17.090 6.938 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.598 -15.738 7.455 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.120 -16.383 5.319 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.912 -17.938 5.484 1.00 0.00 H new ATOM 733 N GLN A 45 6.424 -13.976 5.248 1.00 0.00 N ATOM 734 CA GLN A 45 7.548 -13.132 5.770 1.00 0.00 C ATOM 735 C GLN A 45 8.110 -12.223 4.660 1.00 0.00 C ATOM 736 O GLN A 45 9.188 -12.458 4.147 1.00 0.00 O ATOM 737 CB GLN A 45 8.607 -14.132 6.236 1.00 0.00 C ATOM 738 CG GLN A 45 9.511 -13.469 7.277 1.00 0.00 C ATOM 739 CD GLN A 45 10.538 -14.488 7.788 1.00 0.00 C ATOM 740 OE1 GLN A 45 11.171 -15.167 7.004 1.00 0.00 O ATOM 741 NE2 GLN A 45 10.734 -14.630 9.076 1.00 0.00 N ATOM 0 H GLN A 45 6.335 -14.002 4.232 1.00 0.00 H new ATOM 0 HA GLN A 45 7.224 -12.472 6.574 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.128 -15.013 6.663 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.200 -14.472 5.387 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.021 -12.612 6.838 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.913 -13.093 8.107 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.205 -14.062 9.738 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.416 -15.308 9.416 1.00 0.00 H new ATOM 750 N ALA A 46 7.385 -11.188 4.285 1.00 0.00 N ATOM 751 CA ALA A 46 7.883 -10.275 3.211 1.00 0.00 C ATOM 752 C ALA A 46 7.431 -8.832 3.487 1.00 0.00 C ATOM 753 O ALA A 46 6.571 -8.306 2.804 1.00 0.00 O ATOM 754 CB ALA A 46 7.254 -10.802 1.920 1.00 0.00 C ATOM 0 H ALA A 46 6.476 -10.942 4.677 1.00 0.00 H new ATOM 0 HA ALA A 46 8.971 -10.258 3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.572 -10.183 1.081 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.573 -11.831 1.753 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.168 -10.768 2.004 1.00 0.00 H new ATOM 760 N GLN A 47 8.009 -8.183 4.477 1.00 0.00 N ATOM 761 CA GLN A 47 7.609 -6.774 4.777 1.00 0.00 C ATOM 762 C GLN A 47 8.753 -5.807 4.424 1.00 0.00 C ATOM 763 O GLN A 47 8.958 -4.816 5.099 1.00 0.00 O ATOM 764 CB GLN A 47 7.322 -6.744 6.279 1.00 0.00 C ATOM 765 CG GLN A 47 6.094 -5.870 6.547 1.00 0.00 C ATOM 766 CD GLN A 47 5.881 -5.734 8.061 1.00 0.00 C ATOM 767 OE1 GLN A 47 6.281 -6.596 8.817 1.00 0.00 O ATOM 768 NE2 GLN A 47 5.264 -4.682 8.541 1.00 0.00 N ATOM 0 H GLN A 47 8.734 -8.568 5.083 1.00 0.00 H new ATOM 0 HA GLN A 47 6.741 -6.464 4.195 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.149 -7.755 6.647 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.185 -6.352 6.817 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.230 -4.886 6.099 1.00 0.00 H new ATOM 0 HG3 GLN A 47 5.212 -6.312 6.083 1.00 0.00 H new ATOM 0 HE21 GLN A 47 4.927 -3.956 7.909 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.121 -4.589 9.547 1.00 0.00 H new ATOM 777 N SER A 48 9.493 -6.077 3.366 1.00 0.00 N ATOM 778 CA SER A 48 10.609 -5.160 2.975 1.00 0.00 C ATOM 779 C SER A 48 10.247 -4.434 1.669 1.00 0.00 C ATOM 780 O SER A 48 10.274 -3.219 1.606 1.00 0.00 O ATOM 781 CB SER A 48 11.827 -6.063 2.771 1.00 0.00 C ATOM 782 OG SER A 48 12.973 -5.258 2.528 1.00 0.00 O ATOM 0 H SER A 48 9.369 -6.890 2.763 1.00 0.00 H new ATOM 0 HA SER A 48 10.802 -4.397 3.729 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.985 -6.684 3.652 1.00 0.00 H new ATOM 0 HB3 SER A 48 11.658 -6.738 1.932 1.00 0.00 H new ATOM 0 HG SER A 48 13.756 -5.834 2.399 1.00 0.00 H new ATOM 788 N LEU A 49 9.900 -5.166 0.627 1.00 0.00 N ATOM 789 CA LEU A 49 9.527 -4.491 -0.669 1.00 0.00 C ATOM 790 C LEU A 49 8.300 -3.568 -0.493 1.00 0.00 C ATOM 791 O LEU A 49 8.099 -2.665 -1.283 1.00 0.00 O ATOM 792 CB LEU A 49 9.217 -5.607 -1.688 1.00 0.00 C ATOM 793 CG LEU A 49 8.040 -6.470 -1.197 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.988 -6.587 -2.305 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.542 -7.873 -0.827 1.00 0.00 C ATOM 0 H LEU A 49 9.859 -6.185 0.616 1.00 0.00 H new ATOM 0 HA LEU A 49 10.348 -3.861 -1.012 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.975 -5.168 -2.656 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.099 -6.231 -1.833 1.00 0.00 H new ATOM 0 HG LEU A 49 7.597 -5.999 -0.320 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.157 -7.198 -1.954 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.623 -5.594 -2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.435 -7.052 -3.184 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.705 -8.479 -0.480 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.991 -8.341 -1.703 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.287 -7.796 -0.035 1.00 0.00 H new ATOM 807 N ILE A 50 7.478 -3.766 0.528 1.00 0.00 N ATOM 808 CA ILE A 50 6.285 -2.861 0.705 1.00 0.00 C ATOM 809 C ILE A 50 6.756 -1.462 1.139 1.00 0.00 C ATOM 810 O ILE A 50 6.241 -0.462 0.674 1.00 0.00 O ATOM 811 CB ILE A 50 5.404 -3.502 1.798 1.00 0.00 C ATOM 812 CG1 ILE A 50 4.928 -4.891 1.335 1.00 0.00 C ATOM 813 CG2 ILE A 50 4.188 -2.611 2.085 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.102 -4.778 0.046 1.00 0.00 C ATOM 0 H ILE A 50 7.581 -4.499 1.230 1.00 0.00 H new ATOM 0 HA ILE A 50 5.725 -2.748 -0.223 1.00 0.00 H new ATOM 0 HB ILE A 50 5.993 -3.606 2.710 1.00 0.00 H new ATOM 0 HG12 ILE A 50 5.788 -5.538 1.166 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.328 -5.355 2.118 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.573 -3.073 2.858 1.00 0.00 H new ATOM 0 HG22 ILE A 50 4.526 -1.633 2.427 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.600 -2.494 1.175 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.775 -5.770 -0.265 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.230 -4.149 0.226 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.713 -4.335 -0.740 1.00 0.00 H new ATOM 826 N ASP A 51 7.731 -1.379 2.023 1.00 0.00 N ATOM 827 CA ASP A 51 8.221 -0.024 2.469 1.00 0.00 C ATOM 828 C ASP A 51 8.872 0.728 1.292 1.00 0.00 C ATOM 829 O ASP A 51 8.762 1.936 1.196 1.00 0.00 O ATOM 830 CB ASP A 51 9.261 -0.269 3.574 1.00 0.00 C ATOM 831 CG ASP A 51 8.546 -0.484 4.909 1.00 0.00 C ATOM 832 OD1 ASP A 51 7.796 -1.442 5.010 1.00 0.00 O ATOM 833 OD2 ASP A 51 8.760 0.312 5.808 1.00 0.00 O ATOM 0 H ASP A 51 8.203 -2.176 2.450 1.00 0.00 H new ATOM 0 HA ASP A 51 7.394 0.585 2.833 1.00 0.00 H new ATOM 0 HB2 ASP A 51 9.868 -1.141 3.330 1.00 0.00 H new ATOM 0 HB3 ASP A 51 9.939 0.582 3.645 1.00 0.00 H new ATOM 838 N LYS A 52 9.546 0.032 0.394 1.00 0.00 N ATOM 839 CA LYS A 52 10.190 0.740 -0.767 1.00 0.00 C ATOM 840 C LYS A 52 9.215 0.820 -1.954 1.00 0.00 C ATOM 841 O LYS A 52 9.153 1.824 -2.637 1.00 0.00 O ATOM 842 CB LYS A 52 11.425 -0.090 -1.144 1.00 0.00 C ATOM 843 CG LYS A 52 12.417 0.786 -1.912 1.00 0.00 C ATOM 844 CD LYS A 52 13.363 -0.102 -2.723 1.00 0.00 C ATOM 845 CE LYS A 52 14.754 0.534 -2.766 1.00 0.00 C ATOM 846 NZ LYS A 52 14.627 1.672 -3.718 1.00 0.00 N ATOM 0 H LYS A 52 9.676 -0.980 0.415 1.00 0.00 H new ATOM 0 HA LYS A 52 10.464 1.762 -0.505 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.896 -0.488 -0.245 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.130 -0.943 -1.754 1.00 0.00 H new ATOM 0 HG2 LYS A 52 11.881 1.465 -2.575 1.00 0.00 H new ATOM 0 HG3 LYS A 52 12.987 1.403 -1.217 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.420 -1.094 -2.275 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.979 -0.230 -3.735 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.062 0.878 -1.778 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.505 -0.181 -3.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 15.342 1.579 -4.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 13.678 1.665 -4.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 14.772 2.568 -3.210 1.00 0.00 H new ATOM 860 N THR A 53 8.450 -0.226 -2.207 1.00 0.00 N ATOM 861 CA THR A 53 7.483 -0.175 -3.363 1.00 0.00 C ATOM 862 C THR A 53 6.409 0.896 -3.104 1.00 0.00 C ATOM 863 O THR A 53 6.007 1.601 -4.011 1.00 0.00 O ATOM 864 CB THR A 53 6.836 -1.568 -3.462 1.00 0.00 C ATOM 865 OG1 THR A 53 7.849 -2.546 -3.653 1.00 0.00 O ATOM 866 CG2 THR A 53 5.863 -1.605 -4.643 1.00 0.00 C ATOM 0 H THR A 53 8.452 -1.096 -1.675 1.00 0.00 H new ATOM 0 HA THR A 53 7.992 0.084 -4.291 1.00 0.00 H new ATOM 0 HB THR A 53 6.292 -1.779 -2.541 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.050 -2.980 -2.798 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.408 -2.593 -4.709 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.085 -0.856 -4.497 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.403 -1.392 -5.566 1.00 0.00 H new