USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 252 hydrogens (2 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 Single : A 1 ASP N :NH3+ -167:sc= 1.47 (180deg=1.14) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 168:sc= 1.06 (180deg=0.946) USER MOD Single : A 16 ASN : amide:sc= -0.205 K(o=-0.2,f=-1.2) USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= 0.265 (180deg=-0.273) USER MOD Single : A 27 ASN : amide:sc= -1.65 X(o=-1.6,f=-1.3) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.934 24.833 2.731 1.00 0.00 N ATOM 2 CA ASP A 1 -4.443 25.474 1.510 1.00 0.00 C ATOM 3 C ASP A 1 -4.044 24.683 0.298 1.00 0.00 C ATOM 4 O ASP A 1 -3.295 23.748 0.480 1.00 0.00 O ATOM 5 CB ASP A 1 -3.909 26.903 1.383 1.00 0.00 C ATOM 6 CG ASP A 1 -2.413 26.914 1.031 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.682 25.974 1.419 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.963 27.851 0.330 1.00 0.00 O ATOM 0 H1 ASP A 1 -4.394 25.256 3.563 1.00 0.00 H new ATOM 0 H2 ASP A 1 -4.142 23.814 2.701 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.906 24.975 2.795 1.00 0.00 H new ATOM 0 HA ASP A 1 -5.530 25.507 1.578 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -4.469 27.435 0.614 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.068 27.437 2.320 1.00 0.00 H new ATOM 15 N VAL A 2 -4.485 25.008 -0.920 1.00 0.00 N ATOM 16 CA VAL A 2 -4.295 24.115 -2.069 1.00 0.00 C ATOM 17 C VAL A 2 -2.852 23.632 -2.191 1.00 0.00 C ATOM 18 O VAL A 2 -2.653 22.458 -2.473 1.00 0.00 O ATOM 19 CB VAL A 2 -4.831 24.747 -3.367 1.00 0.00 C ATOM 20 CG1 VAL A 2 -4.549 23.907 -4.620 1.00 0.00 C ATOM 21 CG2 VAL A 2 -6.348 24.914 -3.263 1.00 0.00 C ATOM 0 H VAL A 2 -4.973 25.877 -1.137 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.891 23.220 -1.891 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.314 25.701 -3.473 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.955 24.413 -5.496 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.473 23.781 -4.739 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.019 22.929 -4.516 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.729 25.361 -4.181 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.812 23.939 -3.115 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.586 25.561 -2.419 1.00 0.00 H new ATOM 31 N ALA A 3 -1.868 24.478 -1.902 1.00 0.00 N ATOM 32 CA ALA A 3 -0.468 24.086 -1.857 1.00 0.00 C ATOM 33 C ALA A 3 -0.210 23.017 -0.783 1.00 0.00 C ATOM 34 O ALA A 3 0.253 21.918 -1.098 1.00 0.00 O ATOM 35 CB ALA A 3 0.420 25.320 -1.696 1.00 0.00 C ATOM 0 H ALA A 3 -2.024 25.464 -1.691 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.206 23.618 -2.806 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.466 25.014 -1.664 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.265 25.993 -2.540 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.164 25.834 -0.770 1.00 0.00 H new ATOM 41 N SER A 4 -0.488 23.312 0.485 1.00 0.00 N ATOM 42 CA SER A 4 -0.291 22.342 1.571 1.00 0.00 C ATOM 43 C SER A 4 -1.219 21.124 1.441 1.00 0.00 C ATOM 44 O SER A 4 -0.776 19.991 1.618 1.00 0.00 O ATOM 45 CB SER A 4 -0.431 23.014 2.934 1.00 0.00 C ATOM 46 OG SER A 4 0.629 23.936 3.116 1.00 0.00 O ATOM 0 H SER A 4 -0.851 24.215 0.791 1.00 0.00 H new ATOM 0 HA SER A 4 0.728 21.964 1.486 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.390 23.528 3.001 1.00 0.00 H new ATOM 0 HB3 SER A 4 -0.415 22.264 3.725 1.00 0.00 H new ATOM 0 HG SER A 4 0.539 24.369 3.990 1.00 0.00 H new ATOM 52 N ASP A 5 -2.499 21.319 1.130 1.00 0.00 N ATOM 53 CA ASP A 5 -3.499 20.292 0.848 1.00 0.00 C ATOM 54 C ASP A 5 -3.060 19.405 -0.318 1.00 0.00 C ATOM 55 O ASP A 5 -3.335 18.203 -0.300 1.00 0.00 O ATOM 56 CB ASP A 5 -4.852 20.963 0.539 1.00 0.00 C ATOM 57 CG ASP A 5 -5.518 21.574 1.778 1.00 0.00 C ATOM 58 OD1 ASP A 5 -4.801 22.171 2.617 1.00 0.00 O ATOM 59 OD2 ASP A 5 -6.755 21.451 1.922 1.00 0.00 O ATOM 0 H ASP A 5 -2.890 22.259 1.064 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.606 19.655 1.726 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.702 21.743 -0.207 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.524 20.226 0.099 1.00 0.00 H new ATOM 64 N ALA A 6 -2.357 19.956 -1.317 1.00 0.00 N ATOM 65 CA ALA A 6 -1.805 19.180 -2.421 1.00 0.00 C ATOM 66 C ALA A 6 -0.717 18.259 -1.872 1.00 0.00 C ATOM 67 O ALA A 6 -0.632 17.091 -2.256 1.00 0.00 O ATOM 68 CB ALA A 6 -1.217 20.056 -3.538 1.00 0.00 C ATOM 0 H ALA A 6 -2.158 20.955 -1.377 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.622 18.611 -2.865 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.822 19.419 -4.330 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.997 20.700 -3.945 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.414 20.671 -3.133 1.00 0.00 H new ATOM 74 N LYS A 7 0.144 18.780 -0.987 1.00 0.00 N ATOM 75 CA LYS A 7 1.228 17.985 -0.423 1.00 0.00 C ATOM 76 C LYS A 7 0.625 16.848 0.373 1.00 0.00 C ATOM 77 O LYS A 7 0.999 15.710 0.154 1.00 0.00 O ATOM 78 CB LYS A 7 2.158 18.797 0.474 1.00 0.00 C ATOM 79 CG LYS A 7 3.509 18.065 0.572 1.00 0.00 C ATOM 80 CD LYS A 7 4.522 18.750 1.495 1.00 0.00 C ATOM 81 CE LYS A 7 5.943 18.291 1.164 1.00 0.00 C ATOM 82 NZ LYS A 7 6.245 16.918 1.614 1.00 0.00 N ATOM 0 H LYS A 7 0.106 19.743 -0.652 1.00 0.00 H new ATOM 0 HA LYS A 7 1.834 17.614 -1.250 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.299 19.798 0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.719 18.916 1.465 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.336 17.050 0.929 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.940 17.983 -0.426 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.448 19.832 1.386 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.291 18.518 2.535 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.093 18.351 0.086 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.653 18.979 1.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.138 16.601 1.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.334 16.904 2.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.476 16.281 1.324 1.00 0.00 H new ATOM 96 N ALA A 8 -0.309 17.153 1.270 1.00 0.00 N ATOM 97 CA ALA A 8 -0.983 16.162 2.101 1.00 0.00 C ATOM 98 C ALA A 8 -1.614 15.065 1.240 1.00 0.00 C ATOM 99 O ALA A 8 -1.471 13.887 1.557 1.00 0.00 O ATOM 100 CB ALA A 8 -2.033 16.858 2.974 1.00 0.00 C ATOM 0 H ALA A 8 -0.622 18.108 1.442 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.251 15.681 2.750 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.538 16.118 3.596 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.545 17.596 3.611 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.764 17.356 2.337 1.00 0.00 H new ATOM 106 N ALA A 9 -2.260 15.418 0.124 1.00 0.00 N ATOM 107 CA ALA A 9 -2.783 14.445 -0.809 1.00 0.00 C ATOM 108 C ALA A 9 -1.674 13.546 -1.378 1.00 0.00 C ATOM 109 O ALA A 9 -1.893 12.353 -1.595 1.00 0.00 O ATOM 110 CB ALA A 9 -3.570 15.133 -1.927 1.00 0.00 C ATOM 0 H ALA A 9 -2.429 16.387 -0.147 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.468 13.798 -0.261 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.954 14.382 -2.617 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.402 15.690 -1.497 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.915 15.818 -2.465 1.00 0.00 H new ATOM 116 N ALA A 10 -0.492 14.094 -1.661 1.00 0.00 N ATOM 117 CA ALA A 10 0.652 13.336 -2.152 1.00 0.00 C ATOM 118 C ALA A 10 1.291 12.490 -1.041 1.00 0.00 C ATOM 119 O ALA A 10 1.723 11.373 -1.313 1.00 0.00 O ATOM 120 CB ALA A 10 1.660 14.290 -2.801 1.00 0.00 C ATOM 0 H ALA A 10 -0.303 15.090 -1.553 1.00 0.00 H new ATOM 0 HA ALA A 10 0.308 12.632 -2.910 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.515 13.722 -3.168 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.185 14.809 -3.634 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.998 15.019 -2.064 1.00 0.00 H new ATOM 126 N GLU A 11 1.347 12.980 0.199 1.00 0.00 N ATOM 127 CA GLU A 11 1.806 12.287 1.392 1.00 0.00 C ATOM 128 C GLU A 11 0.893 11.091 1.693 1.00 0.00 C ATOM 129 O GLU A 11 1.349 10.028 2.121 1.00 0.00 O ATOM 130 CB GLU A 11 1.826 13.274 2.578 1.00 0.00 C ATOM 131 CG GLU A 11 2.935 14.342 2.559 1.00 0.00 C ATOM 132 CD GLU A 11 4.329 13.835 2.178 1.00 0.00 C ATOM 133 OE1 GLU A 11 4.768 12.778 2.683 1.00 0.00 O ATOM 134 OE2 GLU A 11 5.018 14.530 1.395 1.00 0.00 O ATOM 0 H GLU A 11 1.052 13.935 0.404 1.00 0.00 H new ATOM 0 HA GLU A 11 2.815 11.908 1.230 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.862 13.782 2.616 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.920 12.699 3.499 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.648 15.127 1.859 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.991 14.801 3.546 1.00 0.00 H new ATOM 141 N LEU A 12 -0.412 11.250 1.471 1.00 0.00 N ATOM 142 CA LEU A 12 -1.404 10.204 1.572 1.00 0.00 C ATOM 143 C LEU A 12 -1.094 9.120 0.549 1.00 0.00 C ATOM 144 O LEU A 12 -0.922 7.964 0.924 1.00 0.00 O ATOM 145 CB LEU A 12 -2.808 10.812 1.471 1.00 0.00 C ATOM 146 CG LEU A 12 -3.911 9.739 1.503 1.00 0.00 C ATOM 147 CD1 LEU A 12 -5.100 10.205 2.340 1.00 0.00 C ATOM 148 CD2 LEU A 12 -4.390 9.429 0.085 1.00 0.00 C ATOM 0 H LEU A 12 -0.812 12.150 1.206 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.373 9.712 2.544 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.959 11.511 2.294 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.888 11.385 0.547 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.489 8.840 1.953 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.866 9.430 2.347 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.772 10.401 3.361 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.512 11.118 1.910 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.170 8.669 0.123 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.789 10.335 -0.371 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.553 9.062 -0.509 1.00 0.00 H new ATOM 160 N VAL A 13 -0.981 9.471 -0.731 1.00 0.00 N ATOM 161 CA VAL A 13 -0.652 8.516 -1.777 1.00 0.00 C ATOM 162 C VAL A 13 0.725 7.875 -1.548 1.00 0.00 C ATOM 163 O VAL A 13 0.883 6.700 -1.868 1.00 0.00 O ATOM 164 CB VAL A 13 -0.815 9.167 -3.148 1.00 0.00 C ATOM 165 CG1 VAL A 13 -0.400 8.256 -4.309 1.00 0.00 C ATOM 166 CG2 VAL A 13 -2.286 9.541 -3.387 1.00 0.00 C ATOM 0 H VAL A 13 -1.115 10.425 -1.067 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.356 7.684 -1.740 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.163 10.041 -3.131 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.542 8.782 -5.253 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.650 7.983 -4.200 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.012 7.354 -4.301 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.389 10.004 -4.368 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.902 8.642 -3.344 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.613 10.242 -2.619 1.00 0.00 H new ATOM 176 N ALA A 14 1.697 8.587 -0.969 1.00 0.00 N ATOM 177 CA ALA A 14 3.001 8.033 -0.615 1.00 0.00 C ATOM 178 C ALA A 14 2.856 6.904 0.407 1.00 0.00 C ATOM 179 O ALA A 14 3.376 5.804 0.184 1.00 0.00 O ATOM 180 CB ALA A 14 3.942 9.125 -0.093 1.00 0.00 C ATOM 0 H ALA A 14 1.596 9.574 -0.732 1.00 0.00 H new ATOM 0 HA ALA A 14 3.443 7.615 -1.520 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.905 8.684 0.163 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.083 9.883 -0.864 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.507 9.586 0.794 1.00 0.00 H new ATOM 186 N ALA A 15 2.132 7.149 1.505 1.00 0.00 N ATOM 187 CA ALA A 15 1.865 6.126 2.503 1.00 0.00 C ATOM 188 C ALA A 15 1.120 4.960 1.861 1.00 0.00 C ATOM 189 O ALA A 15 1.454 3.796 2.065 1.00 0.00 O ATOM 190 CB ALA A 15 1.042 6.714 3.650 1.00 0.00 C ATOM 0 H ALA A 15 1.721 8.057 1.719 1.00 0.00 H new ATOM 0 HA ALA A 15 2.811 5.763 2.904 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.847 5.940 4.392 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.596 7.530 4.114 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.096 7.091 3.263 1.00 0.00 H new ATOM 196 N ASN A 16 0.114 5.287 1.056 1.00 0.00 N ATOM 197 CA ASN A 16 -0.786 4.341 0.420 1.00 0.00 C ATOM 198 C ASN A 16 -0.057 3.476 -0.598 1.00 0.00 C ATOM 199 O ASN A 16 -0.408 2.311 -0.750 1.00 0.00 O ATOM 200 CB ASN A 16 -1.944 5.114 -0.220 1.00 0.00 C ATOM 201 CG ASN A 16 -2.881 5.693 0.832 1.00 0.00 C ATOM 202 OD1 ASN A 16 -2.660 5.586 2.035 1.00 0.00 O ATOM 203 ND2 ASN A 16 -3.971 6.307 0.418 1.00 0.00 N ATOM 0 H ASN A 16 -0.102 6.256 0.822 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.184 3.660 1.172 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.547 5.920 -0.837 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.503 4.452 -0.881 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.628 6.692 1.096 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.157 6.397 -0.581 1.00 0.00 H new ATOM 210 N ALA A 17 0.968 4.004 -1.271 1.00 0.00 N ATOM 211 CA ALA A 17 1.817 3.236 -2.168 1.00 0.00 C ATOM 212 C ALA A 17 2.522 2.143 -1.369 1.00 0.00 C ATOM 213 O ALA A 17 2.580 0.995 -1.813 1.00 0.00 O ATOM 214 CB ALA A 17 2.841 4.153 -2.849 1.00 0.00 C ATOM 0 H ALA A 17 1.230 4.988 -1.204 1.00 0.00 H new ATOM 0 HA ALA A 17 1.207 2.778 -2.946 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.469 3.564 -3.517 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.319 4.919 -3.423 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.464 4.629 -2.091 1.00 0.00 H new ATOM 220 N LYS A 18 3.030 2.485 -0.176 1.00 0.00 N ATOM 221 CA LYS A 18 3.613 1.490 0.709 1.00 0.00 C ATOM 222 C LYS A 18 2.550 0.480 1.084 1.00 0.00 C ATOM 223 O LYS A 18 2.762 -0.701 0.835 1.00 0.00 O ATOM 224 CB LYS A 18 4.260 2.108 1.954 1.00 0.00 C ATOM 225 CG LYS A 18 5.243 1.129 2.616 1.00 0.00 C ATOM 226 CD LYS A 18 6.491 0.819 1.769 1.00 0.00 C ATOM 227 CE LYS A 18 6.728 -0.691 1.617 1.00 0.00 C ATOM 228 NZ LYS A 18 5.783 -1.333 0.677 1.00 0.00 N ATOM 0 H LYS A 18 3.045 3.438 0.188 1.00 0.00 H new ATOM 0 HA LYS A 18 4.421 0.991 0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.785 3.023 1.678 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.486 2.388 2.668 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.561 1.542 3.573 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.721 0.196 2.829 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.379 1.269 0.782 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.365 1.278 2.231 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.748 -0.860 1.271 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.640 -1.167 2.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.804 -2.364 0.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.821 -0.980 0.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.058 -1.108 -0.300 1.00 0.00 H new ATOM 242 N ALA A 19 1.442 0.950 1.650 1.00 0.00 N ATOM 243 CA ALA A 19 0.355 0.154 2.184 1.00 0.00 C ATOM 244 C ALA A 19 -0.181 -0.861 1.176 1.00 0.00 C ATOM 245 O ALA A 19 -0.356 -2.029 1.523 1.00 0.00 O ATOM 246 CB ALA A 19 -0.766 1.077 2.663 1.00 0.00 C ATOM 0 H ALA A 19 1.275 1.951 1.751 1.00 0.00 H new ATOM 0 HA ALA A 19 0.747 -0.420 3.024 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.584 0.478 3.065 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.385 1.739 3.441 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.130 1.673 1.826 1.00 0.00 H new ATOM 252 N ALA A 20 -0.420 -0.433 -0.064 1.00 0.00 N ATOM 253 CA ALA A 20 -0.869 -1.296 -1.142 1.00 0.00 C ATOM 254 C ALA A 20 0.176 -2.382 -1.396 1.00 0.00 C ATOM 255 O ALA A 20 -0.159 -3.563 -1.437 1.00 0.00 O ATOM 256 CB ALA A 20 -1.128 -0.454 -2.396 1.00 0.00 C ATOM 0 H ALA A 20 -0.303 0.540 -0.346 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.803 -1.787 -0.868 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.465 -1.101 -3.206 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.896 0.290 -2.183 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.208 0.049 -2.693 1.00 0.00 H new ATOM 262 N ALA A 21 1.451 -2.007 -1.520 1.00 0.00 N ATOM 263 CA ALA A 21 2.525 -2.968 -1.725 1.00 0.00 C ATOM 264 C ALA A 21 2.759 -3.868 -0.508 1.00 0.00 C ATOM 265 O ALA A 21 3.284 -4.968 -0.648 1.00 0.00 O ATOM 266 CB ALA A 21 3.798 -2.223 -2.114 1.00 0.00 C ATOM 0 H ALA A 21 1.761 -1.036 -1.481 1.00 0.00 H new ATOM 0 HA ALA A 21 2.228 -3.635 -2.534 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.606 -2.939 -2.269 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.626 -1.665 -3.035 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.073 -1.532 -1.317 1.00 0.00 H new ATOM 272 N GLU A 22 2.420 -3.426 0.698 1.00 0.00 N ATOM 273 CA GLU A 22 2.473 -4.183 1.933 1.00 0.00 C ATOM 274 C GLU A 22 1.391 -5.262 1.926 1.00 0.00 C ATOM 275 O GLU A 22 1.634 -6.400 2.342 1.00 0.00 O ATOM 276 CB GLU A 22 2.311 -3.233 3.129 1.00 0.00 C ATOM 277 CG GLU A 22 3.597 -2.463 3.433 1.00 0.00 C ATOM 278 CD GLU A 22 3.413 -1.518 4.617 1.00 0.00 C ATOM 279 OE1 GLU A 22 2.701 -0.500 4.500 1.00 0.00 O ATOM 280 OE2 GLU A 22 4.001 -1.779 5.694 1.00 0.00 O ATOM 0 H GLU A 22 2.082 -2.475 0.843 1.00 0.00 H new ATOM 0 HA GLU A 22 3.440 -4.678 2.022 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.507 -2.527 2.924 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.016 -3.806 4.008 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.402 -3.166 3.648 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.898 -1.893 2.554 1.00 0.00 H new ATOM 287 N LEU A 23 0.206 -4.908 1.430 1.00 0.00 N ATOM 288 CA LEU A 23 -0.924 -5.786 1.223 1.00 0.00 C ATOM 289 C LEU A 23 -0.557 -6.835 0.175 1.00 0.00 C ATOM 290 O LEU A 23 -0.626 -8.031 0.444 1.00 0.00 O ATOM 291 CB LEU A 23 -2.148 -4.928 0.860 1.00 0.00 C ATOM 292 CG LEU A 23 -3.506 -5.609 1.088 1.00 0.00 C ATOM 293 CD1 LEU A 23 -4.613 -4.551 1.110 1.00 0.00 C ATOM 294 CD2 LEU A 23 -3.812 -6.663 0.047 1.00 0.00 C ATOM 0 H LEU A 23 0.007 -3.948 1.150 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.186 -6.340 2.125 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.116 -4.009 1.446 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.074 -4.640 -0.189 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.458 -6.120 2.049 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.576 -5.035 1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.423 -3.842 1.916 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.629 -4.021 0.158 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.783 -7.111 0.257 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.831 -6.204 -0.941 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.043 -7.435 0.074 1.00 0.00 H new ATOM 306 N VAL A 24 -0.098 -6.400 -0.999 1.00 0.00 N ATOM 307 CA VAL A 24 0.380 -7.254 -2.086 1.00 0.00 C ATOM 308 C VAL A 24 1.548 -8.143 -1.628 1.00 0.00 C ATOM 309 O VAL A 24 1.638 -9.282 -2.085 1.00 0.00 O ATOM 310 CB VAL A 24 0.718 -6.375 -3.301 1.00 0.00 C ATOM 311 CG1 VAL A 24 1.441 -7.109 -4.438 1.00 0.00 C ATOM 312 CG2 VAL A 24 -0.562 -5.763 -3.898 1.00 0.00 C ATOM 0 H VAL A 24 -0.047 -5.407 -1.227 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.405 -7.948 -2.387 1.00 0.00 H new ATOM 0 HB VAL A 24 1.393 -5.615 -2.907 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.639 -6.412 -5.252 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.383 -7.513 -4.069 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.814 -7.923 -4.802 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.303 -5.144 -4.757 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.233 -6.561 -4.215 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.057 -5.150 -3.145 1.00 0.00 H new ATOM 322 N ALA A 25 2.418 -7.682 -0.725 1.00 0.00 N ATOM 323 CA ALA A 25 3.504 -8.481 -0.173 1.00 0.00 C ATOM 324 C ALA A 25 2.980 -9.620 0.704 1.00 0.00 C ATOM 325 O ALA A 25 3.425 -10.762 0.571 1.00 0.00 O ATOM 326 CB ALA A 25 4.474 -7.593 0.607 1.00 0.00 C ATOM 0 H ALA A 25 2.383 -6.732 -0.356 1.00 0.00 H new ATOM 0 HA ALA A 25 4.040 -8.936 -1.006 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.280 -8.204 1.013 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.892 -6.838 -0.059 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.943 -7.103 1.423 1.00 0.00 H new ATOM 332 N ALA A 26 2.025 -9.348 1.595 1.00 0.00 N ATOM 333 CA ALA A 26 1.393 -10.406 2.366 1.00 0.00 C ATOM 334 C ALA A 26 0.613 -11.334 1.429 1.00 0.00 C ATOM 335 O ALA A 26 0.636 -12.553 1.589 1.00 0.00 O ATOM 336 CB ALA A 26 0.502 -9.813 3.449 1.00 0.00 C ATOM 0 H ALA A 26 1.678 -8.410 1.796 1.00 0.00 H new ATOM 0 HA ALA A 26 2.158 -11.000 2.866 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.036 -10.618 4.018 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.103 -9.197 4.118 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.272 -9.199 2.988 1.00 0.00 H new ATOM 342 N ASN A 27 -0.023 -10.775 0.399 1.00 0.00 N ATOM 343 CA ASN A 27 -0.694 -11.545 -0.640 1.00 0.00 C ATOM 344 C ASN A 27 0.304 -12.397 -1.422 1.00 0.00 C ATOM 345 O ASN A 27 -0.094 -13.419 -1.968 1.00 0.00 O ATOM 346 CB ASN A 27 -1.425 -10.635 -1.630 1.00 0.00 C ATOM 347 CG ASN A 27 -2.723 -10.040 -1.121 1.00 0.00 C ATOM 348 OD1 ASN A 27 -3.334 -10.520 -0.170 1.00 0.00 O ATOM 349 ND2 ASN A 27 -3.190 -8.987 -1.762 1.00 0.00 N ATOM 0 H ASN A 27 -0.085 -9.766 0.264 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.416 -12.186 -0.134 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.757 -9.821 -1.913 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.635 -11.204 -2.536 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.069 -8.561 -1.470 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.672 -8.599 -2.550 1.00 0.00 H new ATOM 356 N ALA A 28 1.586 -12.016 -1.494 1.00 0.00 N ATOM 357 CA ALA A 28 2.599 -12.820 -2.159 1.00 0.00 C ATOM 358 C ALA A 28 2.763 -14.142 -1.414 1.00 0.00 C ATOM 359 O ALA A 28 2.820 -15.195 -2.054 1.00 0.00 O ATOM 360 CB ALA A 28 3.931 -12.073 -2.298 1.00 0.00 C ATOM 0 H ALA A 28 1.940 -11.147 -1.094 1.00 0.00 H new ATOM 0 HA ALA A 28 2.266 -13.027 -3.176 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.656 -12.713 -2.800 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.780 -11.166 -2.884 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.305 -11.808 -1.309 1.00 0.00 H new ATOM 366 N LYS A 29 2.796 -14.077 -0.076 1.00 0.00 N ATOM 367 CA LYS A 29 2.814 -15.233 0.809 1.00 0.00 C ATOM 368 C LYS A 29 1.548 -16.031 0.544 1.00 0.00 C ATOM 369 O LYS A 29 1.621 -17.212 0.214 1.00 0.00 O ATOM 370 CB LYS A 29 2.894 -14.769 2.270 1.00 0.00 C ATOM 371 CG LYS A 29 3.284 -15.875 3.255 1.00 0.00 C ATOM 372 CD LYS A 29 3.232 -15.308 4.682 1.00 0.00 C ATOM 373 CE LYS A 29 3.697 -16.327 5.722 1.00 0.00 C ATOM 374 NZ LYS A 29 5.160 -16.517 5.737 1.00 0.00 N ATOM 0 H LYS A 29 2.811 -13.190 0.428 1.00 0.00 H new ATOM 0 HA LYS A 29 3.686 -15.861 0.623 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.619 -13.959 2.344 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.928 -14.359 2.564 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.604 -16.722 3.160 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.285 -16.244 3.032 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.859 -14.418 4.741 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.213 -14.996 4.911 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.369 -16.003 6.710 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.215 -17.284 5.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.412 -17.219 6.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.476 -16.854 4.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.625 -15.613 5.954 1.00 0.00 H new ATOM 388 N ALA A 30 0.397 -15.359 0.648 1.00 0.00 N ATOM 389 CA ALA A 30 -0.914 -15.946 0.469 1.00 0.00 C ATOM 390 C ALA A 30 -1.004 -16.746 -0.830 1.00 0.00 C ATOM 391 O ALA A 30 -1.497 -17.868 -0.810 1.00 0.00 O ATOM 392 CB ALA A 30 -2.013 -14.879 0.521 1.00 0.00 C ATOM 0 H ALA A 30 0.362 -14.363 0.866 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.069 -16.638 1.297 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -2.986 -15.351 0.383 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.987 -14.377 1.488 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.849 -14.149 -0.271 1.00 0.00 H new ATOM 398 N ALA A 31 -0.508 -16.195 -1.941 1.00 0.00 N ATOM 399 CA ALA A 31 -0.574 -16.810 -3.255 1.00 0.00 C ATOM 400 C ALA A 31 0.235 -18.103 -3.332 1.00 0.00 C ATOM 401 O ALA A 31 -0.154 -19.001 -4.080 1.00 0.00 O ATOM 402 CB ALA A 31 -0.094 -15.815 -4.313 1.00 0.00 C ATOM 0 H ALA A 31 -0.040 -15.289 -1.944 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.614 -17.076 -3.445 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.144 -16.279 -5.298 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.730 -14.930 -4.296 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.935 -15.526 -4.100 1.00 0.00 H new ATOM 408 N ALA A 32 1.367 -18.211 -2.634 1.00 0.00 N ATOM 409 CA ALA A 32 2.134 -19.427 -2.540 1.00 0.00 C ATOM 410 C ALA A 32 1.406 -20.424 -1.641 1.00 0.00 C ATOM 411 O ALA A 32 1.184 -21.574 -2.023 1.00 0.00 O ATOM 412 CB ALA A 32 3.550 -19.132 -2.033 1.00 0.00 C ATOM 0 H ALA A 32 1.773 -17.434 -2.113 1.00 0.00 H new ATOM 0 HA ALA A 32 2.233 -19.872 -3.530 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.114 -20.062 -1.968 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.049 -18.452 -2.723 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.495 -18.672 -1.046 1.00 0.00 H new ATOM 418 N GLU A 33 0.997 -19.965 -0.462 1.00 0.00 N ATOM 419 CA GLU A 33 0.294 -20.729 0.549 1.00 0.00 C ATOM 420 C GLU A 33 -0.989 -21.354 -0.005 1.00 0.00 C ATOM 421 O GLU A 33 -1.291 -22.510 0.301 1.00 0.00 O ATOM 422 CB GLU A 33 0.009 -19.767 1.715 1.00 0.00 C ATOM 423 CG GLU A 33 1.242 -19.558 2.605 1.00 0.00 C ATOM 424 CD GLU A 33 1.659 -20.857 3.293 1.00 0.00 C ATOM 425 OE1 GLU A 33 0.793 -21.514 3.911 1.00 0.00 O ATOM 426 OE2 GLU A 33 2.846 -21.243 3.248 1.00 0.00 O ATOM 0 H GLU A 33 1.158 -18.999 -0.177 1.00 0.00 H new ATOM 0 HA GLU A 33 0.901 -21.568 0.889 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.319 -18.806 1.320 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.810 -20.160 2.317 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.069 -19.182 2.002 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.025 -18.799 3.357 1.00 0.00 H new ATOM 433 N ALA A 34 -1.721 -20.618 -0.841 1.00 0.00 N ATOM 434 CA ALA A 34 -2.928 -21.073 -1.506 1.00 0.00 C ATOM 435 C ALA A 34 -2.622 -22.256 -2.421 1.00 0.00 C ATOM 436 O ALA A 34 -3.381 -23.228 -2.417 1.00 0.00 O ATOM 437 CB ALA A 34 -3.553 -19.916 -2.294 1.00 0.00 C ATOM 0 H ALA A 34 -1.476 -19.657 -1.078 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.643 -21.409 -0.755 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.459 -20.262 -2.792 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.802 -19.103 -1.611 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.843 -19.559 -3.040 1.00 0.00 H new ATOM 443 N VAL A 35 -1.520 -22.198 -3.179 1.00 0.00 N ATOM 444 CA VAL A 35 -1.135 -23.296 -4.057 1.00 0.00 C ATOM 445 C VAL A 35 -0.853 -24.537 -3.216 1.00 0.00 C ATOM 446 O VAL A 35 -1.384 -25.600 -3.539 1.00 0.00 O ATOM 447 CB VAL A 35 0.022 -22.897 -4.995 1.00 0.00 C ATOM 448 CG1 VAL A 35 0.530 -24.070 -5.848 1.00 0.00 C ATOM 449 CG2 VAL A 35 -0.449 -21.803 -5.960 1.00 0.00 C ATOM 0 H VAL A 35 -0.884 -21.401 -3.198 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.959 -23.540 -4.727 1.00 0.00 H new ATOM 0 HB VAL A 35 0.833 -22.553 -4.352 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.344 -23.729 -6.488 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.890 -24.865 -5.195 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.283 -24.449 -6.467 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.371 -21.523 -6.621 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.283 -22.176 -6.554 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.770 -20.930 -5.392 1.00 0.00 H new ATOM 459 N ALA A 36 -0.096 -24.393 -2.124 1.00 0.00 N ATOM 460 CA ALA A 36 0.260 -25.492 -1.233 1.00 0.00 C ATOM 461 C ALA A 36 -0.996 -26.156 -0.646 1.00 0.00 C ATOM 462 O ALA A 36 -1.147 -27.373 -0.724 1.00 0.00 O ATOM 463 CB ALA A 36 1.220 -24.985 -0.154 1.00 0.00 C ATOM 0 H ALA A 36 0.290 -23.495 -1.833 1.00 0.00 H new ATOM 0 HA ALA A 36 0.776 -26.268 -1.799 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.486 -25.806 0.512 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.122 -24.593 -0.624 1.00 0.00 H new ATOM 0 HB3 ALA A 36 0.737 -24.194 0.420 1.00 0.00 H new ATOM 469 N ARG A 37 -1.943 -25.376 -0.110 1.00 0.00 N ATOM 470 CA ARG A 37 -3.235 -25.905 0.351 1.00 0.00 C ATOM 471 C ARG A 37 -4.177 -26.306 -0.794 1.00 0.00 C ATOM 472 O ARG A 37 -5.318 -26.689 -0.523 1.00 0.00 O ATOM 473 CB ARG A 37 -3.900 -24.945 1.363 1.00 0.00 C ATOM 474 CG ARG A 37 -3.318 -25.145 2.770 1.00 0.00 C ATOM 475 CD ARG A 37 -4.057 -24.315 3.832 1.00 0.00 C ATOM 476 NE ARG A 37 -3.797 -24.834 5.188 1.00 0.00 N ATOM 477 CZ ARG A 37 -2.730 -24.570 5.953 1.00 0.00 C ATOM 478 NH1 ARG A 37 -1.805 -23.705 5.560 1.00 0.00 N ATOM 479 NH2 ARG A 37 -2.589 -25.180 7.121 1.00 0.00 N ATOM 0 H ARG A 37 -1.838 -24.369 0.016 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.022 -26.837 0.874 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.749 -23.913 1.046 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.976 -25.118 1.382 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.371 -26.201 3.036 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.263 -24.870 2.767 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -3.739 -23.274 3.771 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -5.128 -24.333 3.632 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.501 -25.457 5.583 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.900 -23.229 4.663 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -0.998 -23.515 6.155 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.292 -25.849 7.435 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.777 -24.981 7.706 1.00 0.00 H new HETATM 493 N NH2 A 38 -3.774 -26.230 -2.057 1.00 0.00 N TER 496 NH2 A 38