USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 254 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 27 THR OG1 : rot 128:sc= 1.83 USER MOD Set 1.2: A 30 TYR OH : rot 30:sc= 0.798 USER MOD Set 2.1: A 20 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Set 2.2: A 38 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 1 GLN :FLIP amide:sc= 0.396 F(o=-3.3!,f=0.4) USER MOD Single : A 1 GLN N :NH3+ -178:sc= 0.531 (180deg=0.483) USER MOD Single : A 2 ASN :FLIP amide:sc= -1.48 F(o=-2.4!,f=-1.5) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -1.21 F(o=-1.8,f=-1.2) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.408 X(o=-0.41,f=-0.023) USER MOD Single : A 19 SER OG : rot 150:sc= -2.95! USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 160:sc= -0.981 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot -68:sc= -1.43! USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -4.489 -1.202 10.228 1.00 0.00 N ATOM 2 CA GLN A 1 -4.472 -0.713 8.823 1.00 0.00 C ATOM 3 C GLN A 1 -4.832 0.766 8.763 1.00 0.00 C ATOM 4 O GLN A 1 -5.710 1.226 9.499 1.00 0.00 O ATOM 5 CB GLN A 1 -5.453 -1.523 7.960 1.00 0.00 C ATOM 6 CG GLN A 1 -5.021 -2.963 7.705 1.00 0.00 C ATOM 7 CD GLN A 1 -5.379 -3.901 8.846 1.00 0.00 C ATOM 8 OE1 GLN A 1 -4.459 -4.061 9.790 1.00 0.00 O flip ATOM 9 NE2 GLN A 1 -6.466 -4.475 8.875 1.00 0.00 N flip ATOM 0 H1 GLN A 1 -4.208 -2.203 10.251 1.00 0.00 H new ATOM 0 H2 GLN A 1 -3.823 -0.643 10.798 1.00 0.00 H new ATOM 0 H3 GLN A 1 -5.448 -1.103 10.619 1.00 0.00 H new ATOM 0 HA GLN A 1 -3.463 -0.844 8.432 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -6.428 -1.529 8.447 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -5.579 -1.018 7.002 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -5.489 -3.320 6.788 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -3.943 -2.990 7.544 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -7.143 -4.322 8.128 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -6.690 -5.104 9.646 1.00 0.00 H new ATOM 20 N ASN A 2 -4.147 1.503 7.882 1.00 0.00 N ATOM 21 CA ASN A 2 -4.385 2.940 7.717 1.00 0.00 C ATOM 22 C ASN A 2 -5.147 3.244 6.430 1.00 0.00 C ATOM 23 O ASN A 2 -5.799 4.287 6.328 1.00 0.00 O ATOM 24 CB ASN A 2 -3.058 3.715 7.714 1.00 0.00 C ATOM 25 CG ASN A 2 -3.045 4.842 8.729 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.607 4.537 9.946 1.00 0.00 O flip ATOM 27 ND2 ASN A 2 -3.421 5.973 8.423 1.00 0.00 N flip ATOM 0 H ASN A 2 -3.422 1.126 7.271 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.993 3.260 8.563 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.239 3.028 7.927 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.881 4.124 6.719 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.750 6.162 7.476 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.404 6.721 9.116 1.00 0.00 H new ATOM 34 N CYS A 3 -5.063 2.327 5.448 1.00 0.00 N ATOM 35 CA CYS A 3 -5.709 2.506 4.138 1.00 0.00 C ATOM 36 C CYS A 3 -5.601 1.226 3.296 1.00 0.00 C ATOM 37 O CYS A 3 -4.993 0.240 3.723 1.00 0.00 O ATOM 38 CB CYS A 3 -5.046 3.705 3.413 1.00 0.00 C ATOM 39 SG CYS A 3 -5.105 3.675 1.587 1.00 0.00 S ATOM 0 H CYS A 3 -4.550 1.450 5.540 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.770 2.712 4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.526 4.621 3.756 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.002 3.757 3.721 1.00 0.00 H new ATOM 44 N GLY A 4 -6.202 1.264 2.096 1.00 0.00 N ATOM 45 CA GLY A 4 -6.158 0.138 1.184 1.00 0.00 C ATOM 46 C GLY A 4 -7.418 0.011 0.352 1.00 0.00 C ATOM 47 O GLY A 4 -7.817 0.962 -0.324 1.00 0.00 O ATOM 0 H GLY A 4 -6.722 2.069 1.746 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.299 0.245 0.521 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.009 -0.780 1.753 1.00 0.00 H new ATOM 51 N ARG A 5 -8.032 -1.171 0.400 1.00 0.00 N ATOM 52 CA ARG A 5 -9.255 -1.452 -0.346 1.00 0.00 C ATOM 53 C ARG A 5 -10.414 -1.803 0.605 1.00 0.00 C ATOM 54 O ARG A 5 -11.585 -1.731 0.222 1.00 0.00 O ATOM 55 CB ARG A 5 -8.989 -2.606 -1.327 1.00 0.00 C ATOM 56 CG ARG A 5 -10.173 -2.958 -2.209 1.00 0.00 C ATOM 57 CD ARG A 5 -9.773 -3.880 -3.349 1.00 0.00 C ATOM 58 NE ARG A 5 -10.912 -4.219 -4.210 1.00 0.00 N ATOM 59 CZ ARG A 5 -10.834 -4.964 -5.322 1.00 0.00 C ATOM 60 NH1 ARG A 5 -9.671 -5.464 -5.737 1.00 0.00 N ATOM 61 NH2 ARG A 5 -11.933 -5.208 -6.024 1.00 0.00 N ATOM 0 H ARG A 5 -7.696 -1.957 0.956 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.547 -0.561 -0.902 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.144 -2.341 -1.962 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.697 -3.490 -0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.945 -3.438 -1.607 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.608 -2.045 -2.615 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.997 -3.401 -3.947 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.343 -4.795 -2.941 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.829 -3.862 -3.943 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.819 -5.282 -5.206 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.632 -6.029 -6.586 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.829 -4.830 -5.717 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.882 -5.774 -6.871 1.00 0.00 H new ATOM 75 N GLN A 6 -10.060 -2.174 1.834 1.00 0.00 N ATOM 76 CA GLN A 6 -11.039 -2.569 2.861 1.00 0.00 C ATOM 77 C GLN A 6 -11.427 -1.405 3.775 1.00 0.00 C ATOM 78 O GLN A 6 -12.511 -1.413 4.366 1.00 0.00 O ATOM 79 CB GLN A 6 -10.487 -3.720 3.710 1.00 0.00 C ATOM 80 CG GLN A 6 -10.391 -5.047 2.969 1.00 0.00 C ATOM 81 CD GLN A 6 -9.876 -6.169 3.848 1.00 0.00 C ATOM 82 OE1 GLN A 6 -10.652 -6.868 4.499 1.00 0.00 O ATOM 83 NE2 GLN A 6 -8.561 -6.348 3.870 1.00 0.00 N ATOM 0 H GLN A 6 -9.091 -2.211 2.151 1.00 0.00 H new ATOM 0 HA GLN A 6 -11.936 -2.893 2.333 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.497 -3.447 4.074 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -11.124 -3.850 4.585 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -11.374 -5.315 2.583 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.731 -4.932 2.109 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.955 -5.745 3.314 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.157 -7.089 4.443 1.00 0.00 H new ATOM 92 N ALA A 7 -10.540 -0.413 3.883 1.00 0.00 N ATOM 93 CA ALA A 7 -10.771 0.767 4.729 1.00 0.00 C ATOM 94 C ALA A 7 -11.566 1.858 3.989 1.00 0.00 C ATOM 95 O ALA A 7 -11.605 3.018 4.422 1.00 0.00 O ATOM 96 CB ALA A 7 -9.434 1.313 5.219 1.00 0.00 C ATOM 0 H ALA A 7 -9.646 -0.402 3.391 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.373 0.460 5.584 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.606 2.188 5.846 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.918 0.547 5.798 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.821 1.595 4.363 1.00 0.00 H new ATOM 102 N GLY A 8 -12.218 1.466 2.884 1.00 0.00 N ATOM 103 CA GLY A 8 -12.992 2.405 2.078 1.00 0.00 C ATOM 104 C GLY A 8 -12.140 3.101 1.029 1.00 0.00 C ATOM 105 O GLY A 8 -12.539 4.126 0.471 1.00 0.00 O ATOM 0 H GLY A 8 -12.221 0.508 2.534 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.807 1.873 1.587 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.445 3.152 2.729 1.00 0.00 H new ATOM 109 N ASN A 9 -10.947 2.523 0.767 1.00 0.00 N ATOM 110 CA ASN A 9 -9.965 3.044 -0.206 1.00 0.00 C ATOM 111 C ASN A 9 -9.570 4.501 0.107 1.00 0.00 C ATOM 112 O ASN A 9 -9.978 5.444 -0.585 1.00 0.00 O ATOM 113 CB ASN A 9 -10.475 2.905 -1.657 1.00 0.00 C ATOM 114 CG ASN A 9 -10.565 1.459 -2.107 1.00 0.00 C ATOM 115 OD1 ASN A 9 -9.482 0.949 -2.682 1.00 0.00 O flip ATOM 116 ND2 ASN A 9 -11.597 0.809 -1.941 1.00 0.00 N flip ATOM 0 H ASN A 9 -10.636 1.670 1.232 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.067 2.433 -0.111 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -11.458 3.369 -1.739 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.809 3.449 -2.326 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -12.406 1.241 -1.494 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -11.643 -0.162 -2.250 1.00 0.00 H new ATOM 123 N ARG A 10 -8.788 4.662 1.177 1.00 0.00 N ATOM 124 CA ARG A 10 -8.313 5.977 1.621 1.00 0.00 C ATOM 125 C ARG A 10 -6.872 6.213 1.136 1.00 0.00 C ATOM 126 O ARG A 10 -6.471 5.654 0.110 1.00 0.00 O ATOM 127 CB ARG A 10 -8.410 6.066 3.157 1.00 0.00 C ATOM 128 CG ARG A 10 -9.834 6.206 3.678 1.00 0.00 C ATOM 129 CD ARG A 10 -9.868 6.267 5.196 1.00 0.00 C ATOM 130 NE ARG A 10 -11.236 6.391 5.711 1.00 0.00 N ATOM 131 CZ ARG A 10 -11.568 6.372 7.010 1.00 0.00 C ATOM 132 NH1 ARG A 10 -10.640 6.234 7.957 1.00 0.00 N ATOM 133 NH2 ARG A 10 -12.840 6.492 7.363 1.00 0.00 N ATOM 0 H ARG A 10 -8.467 3.888 1.759 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.939 6.758 1.190 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.960 5.173 3.592 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.823 6.918 3.500 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.286 7.108 3.266 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.433 5.363 3.333 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.407 5.368 5.605 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.274 7.114 5.538 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.989 6.500 5.032 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.658 6.141 7.699 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.912 6.222 8.940 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.560 6.598 6.648 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.099 6.478 8.349 1.00 0.00 H new ATOM 147 N ALA A 11 -6.106 7.060 1.852 1.00 0.00 N ATOM 148 CA ALA A 11 -4.707 7.349 1.507 1.00 0.00 C ATOM 149 C ALA A 11 -3.913 7.731 2.755 1.00 0.00 C ATOM 150 O ALA A 11 -4.446 8.395 3.650 1.00 0.00 O ATOM 151 CB ALA A 11 -4.617 8.464 0.472 1.00 0.00 C ATOM 0 H ALA A 11 -6.439 7.557 2.678 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.277 6.444 1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.571 8.657 0.235 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.144 8.163 -0.433 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.071 9.370 0.873 1.00 0.00 H new ATOM 157 N CYS A 12 -2.641 7.307 2.811 1.00 0.00 N ATOM 158 CA CYS A 12 -1.777 7.613 3.958 1.00 0.00 C ATOM 159 C CYS A 12 -0.840 8.774 3.628 1.00 0.00 C ATOM 160 O CYS A 12 -0.169 8.759 2.592 1.00 0.00 O ATOM 161 CB CYS A 12 -0.983 6.372 4.369 1.00 0.00 C ATOM 162 SG CYS A 12 -2.032 4.923 4.720 1.00 0.00 S ATOM 0 H CYS A 12 -2.192 6.755 2.080 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.404 7.913 4.798 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.282 6.119 3.574 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.391 6.605 5.254 1.00 0.00 H new ATOM 167 N ALA A 13 -0.803 9.779 4.521 1.00 0.00 N ATOM 168 CA ALA A 13 0.029 10.975 4.315 1.00 0.00 C ATOM 169 C ALA A 13 0.792 11.409 5.580 1.00 0.00 C ATOM 170 O ALA A 13 1.470 12.444 5.568 1.00 0.00 O ATOM 171 CB ALA A 13 -0.837 12.121 3.803 1.00 0.00 C ATOM 0 H ALA A 13 -1.338 9.786 5.389 1.00 0.00 H new ATOM 0 HA ALA A 13 0.784 10.714 3.574 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.218 13.005 3.651 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.298 11.834 2.858 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.615 12.344 4.533 1.00 0.00 H new ATOM 177 N ASN A 14 0.699 10.616 6.657 1.00 0.00 N ATOM 178 CA ASN A 14 1.383 10.940 7.919 1.00 0.00 C ATOM 179 C ASN A 14 2.820 10.407 7.929 1.00 0.00 C ATOM 180 O ASN A 14 3.778 11.184 7.901 1.00 0.00 O ATOM 181 CB ASN A 14 0.587 10.398 9.119 1.00 0.00 C ATOM 182 CG ASN A 14 -0.716 11.143 9.339 1.00 0.00 C ATOM 183 OD1 ASN A 14 -0.762 12.134 10.069 1.00 0.00 O ATOM 184 ND2 ASN A 14 -1.784 10.667 8.710 1.00 0.00 N ATOM 0 H ASN A 14 0.160 9.750 6.681 1.00 0.00 H new ATOM 0 HA ASN A 14 1.436 12.025 8.003 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.375 9.341 8.962 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.199 10.470 10.018 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.688 11.125 8.822 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.700 9.843 8.115 1.00 0.00 H new ATOM 191 N GLN A 15 2.946 9.081 7.970 1.00 0.00 N ATOM 192 CA GLN A 15 4.246 8.394 7.974 1.00 0.00 C ATOM 193 C GLN A 15 4.124 7.049 7.259 1.00 0.00 C ATOM 194 O GLN A 15 5.013 6.643 6.507 1.00 0.00 O ATOM 195 CB GLN A 15 4.750 8.185 9.418 1.00 0.00 C ATOM 196 CG GLN A 15 6.268 8.254 9.577 1.00 0.00 C ATOM 197 CD GLN A 15 6.974 6.983 9.136 1.00 0.00 C ATOM 198 OE1 GLN A 15 7.152 6.054 9.923 1.00 0.00 O ATOM 199 NE2 GLN A 15 7.386 6.941 7.874 1.00 0.00 N ATOM 0 H GLN A 15 2.148 8.446 8.002 1.00 0.00 H new ATOM 0 HA GLN A 15 4.969 9.016 7.447 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.296 8.939 10.060 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.404 7.214 9.773 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.650 9.094 8.997 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.509 8.452 10.621 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.217 7.734 7.256 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.871 6.115 7.523 1.00 0.00 H new ATOM 208 N LEU A 16 2.997 6.378 7.513 1.00 0.00 N ATOM 209 CA LEU A 16 2.665 5.078 6.930 1.00 0.00 C ATOM 210 C LEU A 16 2.523 5.129 5.415 1.00 0.00 C ATOM 211 O LEU A 16 2.587 6.204 4.811 1.00 0.00 O ATOM 212 CB LEU A 16 1.339 4.600 7.519 1.00 0.00 C ATOM 213 CG LEU A 16 1.414 3.984 8.910 1.00 0.00 C ATOM 214 CD1 LEU A 16 1.580 5.050 9.991 1.00 0.00 C ATOM 215 CD2 LEU A 16 0.185 3.136 9.194 1.00 0.00 C ATOM 0 H LEU A 16 2.276 6.732 8.142 1.00 0.00 H new ATOM 0 HA LEU A 16 3.484 4.398 7.165 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.653 5.446 7.554 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.905 3.866 6.840 1.00 0.00 H new ATOM 0 HG LEU A 16 2.296 3.343 8.932 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.630 4.572 10.969 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.499 5.608 9.813 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.730 5.732 9.963 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.262 2.707 10.193 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.708 3.758 9.134 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.119 2.334 8.459 1.00 0.00 H new ATOM 227 N CYS A 17 2.329 3.947 4.811 1.00 0.00 N ATOM 228 CA CYS A 17 2.150 3.859 3.362 1.00 0.00 C ATOM 229 C CYS A 17 1.190 2.764 2.948 1.00 0.00 C ATOM 230 O CYS A 17 1.343 1.589 3.294 1.00 0.00 O ATOM 231 CB CYS A 17 3.475 3.720 2.607 1.00 0.00 C ATOM 232 SG CYS A 17 4.974 3.775 3.647 1.00 0.00 S ATOM 0 H CYS A 17 2.293 3.052 5.299 1.00 0.00 H new ATOM 0 HA CYS A 17 1.703 4.812 3.079 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.466 2.777 2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.537 4.517 1.866 1.00 0.00 H new ATOM 237 N CYS A 18 0.198 3.214 2.190 1.00 0.00 N ATOM 238 CA CYS A 18 -0.881 2.388 1.669 1.00 0.00 C ATOM 239 C CYS A 18 -0.589 1.806 0.290 1.00 0.00 C ATOM 240 O CYS A 18 0.169 2.379 -0.499 1.00 0.00 O ATOM 241 CB CYS A 18 -2.124 3.258 1.567 1.00 0.00 C ATOM 242 SG CYS A 18 -3.635 2.376 1.078 1.00 0.00 S ATOM 0 H CYS A 18 0.121 4.193 1.913 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.009 1.547 2.350 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.296 3.736 2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.935 4.053 0.846 1.00 0.00 H new ATOM 247 N SER A 19 -1.212 0.654 0.032 1.00 0.00 N ATOM 248 CA SER A 19 -1.121 -0.036 -1.257 1.00 0.00 C ATOM 249 C SER A 19 -2.482 -0.641 -1.616 1.00 0.00 C ATOM 250 O SER A 19 -3.346 -0.789 -0.744 1.00 0.00 O ATOM 251 CB SER A 19 -0.039 -1.130 -1.236 1.00 0.00 C ATOM 252 OG SER A 19 -0.255 -2.040 -0.171 1.00 0.00 O ATOM 0 H SER A 19 -1.797 0.171 0.714 1.00 0.00 H new ATOM 0 HA SER A 19 -0.837 0.694 -2.015 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.042 -1.668 -2.184 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.944 -0.671 -1.133 1.00 0.00 H new ATOM 0 HG SER A 19 0.083 -2.925 -0.423 1.00 0.00 H new ATOM 258 N GLN A 20 -2.673 -0.991 -2.900 1.00 0.00 N ATOM 259 CA GLN A 20 -3.936 -1.585 -3.372 1.00 0.00 C ATOM 260 C GLN A 20 -4.092 -3.023 -2.849 1.00 0.00 C ATOM 261 O GLN A 20 -3.785 -4.001 -3.544 1.00 0.00 O ATOM 262 CB GLN A 20 -4.010 -1.548 -4.907 1.00 0.00 C ATOM 263 CG GLN A 20 -4.247 -0.157 -5.479 1.00 0.00 C ATOM 264 CD GLN A 20 -4.314 -0.153 -6.993 1.00 0.00 C ATOM 265 OE1 GLN A 20 -3.299 0.008 -7.672 1.00 0.00 O ATOM 266 NE2 GLN A 20 -5.515 -0.329 -7.532 1.00 0.00 N ATOM 0 H GLN A 20 -1.969 -0.873 -3.629 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.762 -0.993 -2.977 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.081 -1.945 -5.316 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.812 -2.208 -5.239 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.178 0.243 -5.077 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.447 0.507 -5.153 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -6.329 -0.459 -6.932 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.623 -0.334 -8.546 1.00 0.00 H new ATOM 275 N TYR A 21 -4.554 -3.124 -1.592 1.00 0.00 N ATOM 276 CA TYR A 21 -4.748 -4.413 -0.912 1.00 0.00 C ATOM 277 C TYR A 21 -5.724 -4.257 0.258 1.00 0.00 C ATOM 278 O TYR A 21 -6.788 -4.884 0.288 1.00 0.00 O ATOM 279 CB TYR A 21 -3.379 -4.968 -0.423 1.00 0.00 C ATOM 280 CG TYR A 21 -3.455 -6.107 0.582 1.00 0.00 C ATOM 281 CD1 TYR A 21 -3.615 -7.418 0.164 1.00 0.00 C ATOM 282 CD2 TYR A 21 -3.364 -5.860 1.948 1.00 0.00 C ATOM 283 CE1 TYR A 21 -3.683 -8.456 1.073 1.00 0.00 C ATOM 284 CE2 TYR A 21 -3.432 -6.893 2.865 1.00 0.00 C ATOM 285 CZ TYR A 21 -3.591 -8.188 2.422 1.00 0.00 C ATOM 286 OH TYR A 21 -3.659 -9.219 3.331 1.00 0.00 O ATOM 0 H TYR A 21 -4.803 -2.316 -1.021 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.177 -5.125 -1.617 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.814 -5.309 -1.291 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.814 -4.150 0.023 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.688 -7.633 -0.892 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.238 -4.846 2.298 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.808 -9.472 0.729 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.361 -6.686 3.923 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.577 -8.860 4.239 1.00 0.00 H new ATOM 296 N GLY A 22 -5.333 -3.412 1.203 1.00 0.00 N ATOM 297 CA GLY A 22 -6.118 -3.167 2.403 1.00 0.00 C ATOM 298 C GLY A 22 -5.242 -2.874 3.605 1.00 0.00 C ATOM 299 O GLY A 22 -5.739 -2.812 4.732 1.00 0.00 O ATOM 0 H GLY A 22 -4.465 -2.879 1.158 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.790 -2.326 2.231 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.741 -4.036 2.612 1.00 0.00 H new ATOM 303 N PHE A 23 -3.934 -2.691 3.360 1.00 0.00 N ATOM 304 CA PHE A 23 -2.985 -2.418 4.431 1.00 0.00 C ATOM 305 C PHE A 23 -2.092 -1.212 4.126 1.00 0.00 C ATOM 306 O PHE A 23 -1.761 -0.931 2.963 1.00 0.00 O ATOM 307 CB PHE A 23 -2.104 -3.647 4.700 1.00 0.00 C ATOM 308 CG PHE A 23 -1.720 -3.835 6.150 1.00 0.00 C ATOM 309 CD1 PHE A 23 -0.803 -2.989 6.768 1.00 0.00 C ATOM 310 CD2 PHE A 23 -2.276 -4.863 6.894 1.00 0.00 C ATOM 311 CE1 PHE A 23 -0.457 -3.170 8.093 1.00 0.00 C ATOM 312 CE2 PHE A 23 -1.932 -5.046 8.219 1.00 0.00 C ATOM 313 CZ PHE A 23 -1.022 -4.199 8.819 1.00 0.00 C ATOM 0 H PHE A 23 -3.519 -2.729 2.429 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.575 -2.184 5.317 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.630 -4.538 4.358 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.195 -3.565 4.104 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.357 -2.182 6.205 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.988 -5.530 6.432 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.255 -2.507 8.561 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.375 -5.852 8.786 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.752 -4.341 9.855 1.00 0.00 H new ATOM 323 N CYS A 24 -1.740 -0.500 5.202 1.00 0.00 N ATOM 324 CA CYS A 24 -0.856 0.663 5.157 1.00 0.00 C ATOM 325 C CYS A 24 0.101 0.598 6.349 1.00 0.00 C ATOM 326 O CYS A 24 -0.327 0.292 7.466 1.00 0.00 O ATOM 327 CB CYS A 24 -1.685 1.950 5.198 1.00 0.00 C ATOM 328 SG CYS A 24 -0.719 3.490 5.299 1.00 0.00 S ATOM 0 H CYS A 24 -2.068 -0.722 6.142 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.280 0.661 4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.310 1.990 4.306 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.356 1.904 6.056 1.00 0.00 H new ATOM 333 N GLY A 25 1.388 0.884 6.114 1.00 0.00 N ATOM 334 CA GLY A 25 2.373 0.820 7.186 1.00 0.00 C ATOM 335 C GLY A 25 3.781 1.160 6.735 1.00 0.00 C ATOM 336 O GLY A 25 4.015 2.232 6.170 1.00 0.00 O ATOM 0 H GLY A 25 1.761 1.157 5.205 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.079 1.506 7.980 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.369 -0.183 7.613 1.00 0.00 H new ATOM 340 N SER A 26 4.718 0.236 6.991 1.00 0.00 N ATOM 341 CA SER A 26 6.131 0.428 6.635 1.00 0.00 C ATOM 342 C SER A 26 6.742 -0.806 5.969 1.00 0.00 C ATOM 343 O SER A 26 7.786 -0.707 5.318 1.00 0.00 O ATOM 344 CB SER A 26 6.940 0.763 7.886 1.00 0.00 C ATOM 345 OG SER A 26 6.589 2.037 8.400 1.00 0.00 O ATOM 0 H SER A 26 4.521 -0.656 7.445 1.00 0.00 H new ATOM 0 HA SER A 26 6.168 1.249 5.919 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.769 0.002 8.647 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.004 0.744 7.650 1.00 0.00 H new ATOM 0 HG SER A 26 7.121 2.224 9.201 1.00 0.00 H new ATOM 351 N THR A 27 6.088 -1.964 6.136 1.00 0.00 N ATOM 352 CA THR A 27 6.568 -3.236 5.574 1.00 0.00 C ATOM 353 C THR A 27 6.510 -3.236 4.032 1.00 0.00 C ATOM 354 O THR A 27 5.830 -2.402 3.429 1.00 0.00 O ATOM 355 CB THR A 27 5.757 -4.428 6.145 1.00 0.00 C ATOM 356 OG1 THR A 27 5.440 -4.187 7.524 1.00 0.00 O ATOM 357 CG2 THR A 27 6.524 -5.746 6.043 1.00 0.00 C ATOM 0 H THR A 27 5.217 -2.046 6.661 1.00 0.00 H new ATOM 0 HA THR A 27 7.612 -3.349 5.867 1.00 0.00 H new ATOM 0 HB THR A 27 4.847 -4.512 5.550 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.477 -4.307 7.664 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.918 -6.553 6.455 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.747 -5.957 4.997 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.455 -5.669 6.604 1.00 0.00 H new ATOM 365 N SER A 28 7.232 -4.188 3.421 1.00 0.00 N ATOM 366 CA SER A 28 7.321 -4.316 1.960 1.00 0.00 C ATOM 367 C SER A 28 6.115 -5.048 1.341 1.00 0.00 C ATOM 368 O SER A 28 6.265 -5.891 0.445 1.00 0.00 O ATOM 369 CB SER A 28 8.611 -5.044 1.607 1.00 0.00 C ATOM 370 OG SER A 28 9.748 -4.257 1.912 1.00 0.00 O ATOM 0 H SER A 28 7.771 -4.891 3.927 1.00 0.00 H new ATOM 0 HA SER A 28 7.317 -3.310 1.541 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.661 -5.985 2.154 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.612 -5.292 0.546 1.00 0.00 H new ATOM 0 HG SER A 28 10.561 -4.751 1.676 1.00 0.00 H new ATOM 376 N GLU A 29 4.921 -4.702 1.814 1.00 0.00 N ATOM 377 CA GLU A 29 3.679 -5.277 1.328 1.00 0.00 C ATOM 378 C GLU A 29 2.700 -4.134 1.077 1.00 0.00 C ATOM 379 O GLU A 29 1.996 -4.096 0.064 1.00 0.00 O ATOM 380 CB GLU A 29 3.133 -6.278 2.361 1.00 0.00 C ATOM 381 CG GLU A 29 1.926 -7.070 1.893 1.00 0.00 C ATOM 382 CD GLU A 29 2.298 -8.293 1.074 1.00 0.00 C ATOM 383 OE1 GLU A 29 2.402 -8.168 -0.164 1.00 0.00 O ATOM 384 OE2 GLU A 29 2.485 -9.373 1.672 1.00 0.00 O ATOM 0 H GLU A 29 4.792 -4.009 2.551 1.00 0.00 H new ATOM 0 HA GLU A 29 3.835 -5.823 0.398 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.928 -6.975 2.628 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.866 -5.736 3.268 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.346 -7.384 2.761 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.283 -6.423 1.297 1.00 0.00 H new ATOM 391 N TYR A 30 2.686 -3.218 2.037 1.00 0.00 N ATOM 392 CA TYR A 30 1.863 -2.017 1.999 1.00 0.00 C ATOM 393 C TYR A 30 2.727 -0.831 1.601 1.00 0.00 C ATOM 394 O TYR A 30 2.264 0.106 0.944 1.00 0.00 O ATOM 395 CB TYR A 30 1.212 -1.743 3.365 1.00 0.00 C ATOM 396 CG TYR A 30 1.669 -2.654 4.505 1.00 0.00 C ATOM 397 CD1 TYR A 30 1.349 -4.014 4.526 1.00 0.00 C ATOM 398 CD2 TYR A 30 2.398 -2.142 5.569 1.00 0.00 C ATOM 399 CE1 TYR A 30 1.741 -4.824 5.573 1.00 0.00 C ATOM 400 CE2 TYR A 30 2.798 -2.950 6.617 1.00 0.00 C ATOM 401 CZ TYR A 30 2.463 -4.288 6.615 1.00 0.00 C ATOM 402 OH TYR A 30 2.855 -5.091 7.662 1.00 0.00 O ATOM 0 H TYR A 30 3.257 -3.291 2.879 1.00 0.00 H new ATOM 0 HA TYR A 30 1.068 -2.167 1.268 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.416 -0.709 3.645 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.131 -1.837 3.259 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.785 -4.439 3.709 1.00 0.00 H new ATOM 0 HD2 TYR A 30 2.657 -1.094 5.579 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.483 -5.873 5.574 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.370 -2.535 7.434 1.00 0.00 H new ATOM 0 HH TYR A 30 2.987 -6.007 7.340 1.00 0.00 H new ATOM 412 N CYS A 31 3.991 -0.902 2.018 1.00 0.00 N ATOM 413 CA CYS A 31 4.977 0.123 1.730 1.00 0.00 C ATOM 414 C CYS A 31 6.183 -0.509 1.042 1.00 0.00 C ATOM 415 O CYS A 31 7.147 -0.933 1.693 1.00 0.00 O ATOM 416 CB CYS A 31 5.387 0.844 3.021 1.00 0.00 C ATOM 417 SG CYS A 31 6.222 2.440 2.760 1.00 0.00 S ATOM 0 H CYS A 31 4.355 -1.680 2.568 1.00 0.00 H new ATOM 0 HA CYS A 31 4.546 0.865 1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.497 1.009 3.629 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.047 0.192 3.593 1.00 0.00 H new ATOM 422 N SER A 32 6.103 -0.586 -0.290 1.00 0.00 N ATOM 423 CA SER A 32 7.167 -1.185 -1.100 1.00 0.00 C ATOM 424 C SER A 32 8.323 -0.219 -1.350 1.00 0.00 C ATOM 425 O SER A 32 8.116 0.920 -1.779 1.00 0.00 O ATOM 426 CB SER A 32 6.601 -1.663 -2.432 1.00 0.00 C ATOM 427 OG SER A 32 5.940 -2.907 -2.293 1.00 0.00 O ATOM 0 H SER A 32 5.310 -0.240 -0.831 1.00 0.00 H new ATOM 0 HA SER A 32 7.563 -2.030 -0.537 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.905 -0.920 -2.821 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.407 -1.756 -3.160 1.00 0.00 H new ATOM 0 HG SER A 32 5.327 -3.038 -3.046 1.00 0.00 H new ATOM 433 N ARG A 33 9.538 -0.699 -1.071 1.00 0.00 N ATOM 434 CA ARG A 33 10.760 0.087 -1.267 1.00 0.00 C ATOM 435 C ARG A 33 11.456 -0.313 -2.568 1.00 0.00 C ATOM 436 O ARG A 33 12.204 0.479 -3.150 1.00 0.00 O ATOM 437 CB ARG A 33 11.722 -0.101 -0.082 1.00 0.00 C ATOM 438 CG ARG A 33 11.231 0.494 1.238 1.00 0.00 C ATOM 439 CD ARG A 33 11.585 1.970 1.365 1.00 0.00 C ATOM 440 NE ARG A 33 11.126 2.539 2.636 1.00 0.00 N ATOM 441 CZ ARG A 33 11.657 3.620 3.226 1.00 0.00 C ATOM 442 NH1 ARG A 33 12.675 4.276 2.673 1.00 0.00 N ATOM 443 NH2 ARG A 33 11.160 4.047 4.378 1.00 0.00 N ATOM 0 H ARG A 33 9.702 -1.637 -0.705 1.00 0.00 H new ATOM 0 HA ARG A 33 10.477 1.138 -1.328 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.899 -1.167 0.059 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.681 0.351 -0.335 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.150 0.373 1.311 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.670 -0.057 2.070 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.665 2.092 1.283 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.138 2.522 0.538 1.00 0.00 H new ATOM 0 HE ARG A 33 10.346 2.079 3.106 1.00 0.00 H new ATOM 0 HH11 ARG A 33 13.064 3.958 1.785 1.00 0.00 H new ATOM 0 HH12 ARG A 33 13.065 5.096 3.137 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.379 3.554 4.810 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.559 4.868 4.832 1.00 0.00 H new ATOM 457 N ALA A 34 11.198 -1.548 -3.010 1.00 0.00 N ATOM 458 CA ALA A 34 11.781 -2.084 -4.241 1.00 0.00 C ATOM 459 C ALA A 34 10.701 -2.529 -5.229 1.00 0.00 C ATOM 460 O ALA A 34 10.958 -2.625 -6.433 1.00 0.00 O ATOM 461 CB ALA A 34 12.713 -3.243 -3.921 1.00 0.00 C ATOM 0 H ALA A 34 10.582 -2.201 -2.526 1.00 0.00 H new ATOM 0 HA ALA A 34 12.353 -1.285 -4.713 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.140 -3.632 -4.845 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.515 -2.896 -3.269 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.153 -4.032 -3.419 1.00 0.00 H new ATOM 467 N ASN A 35 9.496 -2.797 -4.710 1.00 0.00 N ATOM 468 CA ASN A 35 8.361 -3.231 -5.536 1.00 0.00 C ATOM 469 C ASN A 35 7.504 -2.042 -5.991 1.00 0.00 C ATOM 470 O ASN A 35 6.706 -2.172 -6.924 1.00 0.00 O ATOM 471 CB ASN A 35 7.498 -4.247 -4.774 1.00 0.00 C ATOM 472 CG ASN A 35 8.161 -5.607 -4.671 1.00 0.00 C ATOM 473 OD1 ASN A 35 8.894 -5.884 -3.723 1.00 0.00 O ATOM 474 ND2 ASN A 35 7.905 -6.466 -5.653 1.00 0.00 N ATOM 0 H ASN A 35 9.281 -2.720 -3.716 1.00 0.00 H new ATOM 0 HA ASN A 35 8.768 -3.709 -6.427 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.295 -3.868 -3.772 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.536 -4.352 -5.276 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.323 -7.396 -5.639 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.291 -6.195 -6.421 1.00 0.00 H new ATOM 481 N GLY A 36 7.678 -0.892 -5.324 1.00 0.00 N ATOM 482 CA GLY A 36 6.932 0.312 -5.671 1.00 0.00 C ATOM 483 C GLY A 36 5.703 0.527 -4.806 1.00 0.00 C ATOM 484 O GLY A 36 4.695 -0.167 -4.972 1.00 0.00 O ATOM 0 H GLY A 36 8.327 -0.777 -4.546 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.589 1.177 -5.579 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.627 0.254 -6.716 1.00 0.00 H new ATOM 488 N CYS A 37 5.792 1.494 -3.881 1.00 0.00 N ATOM 489 CA CYS A 37 4.683 1.831 -2.977 1.00 0.00 C ATOM 490 C CYS A 37 3.728 2.830 -3.646 1.00 0.00 C ATOM 491 O CYS A 37 4.068 3.414 -4.681 1.00 0.00 O ATOM 492 CB CYS A 37 5.222 2.389 -1.647 1.00 0.00 C ATOM 493 SG CYS A 37 6.699 3.442 -1.815 1.00 0.00 S ATOM 0 H CYS A 37 6.628 2.061 -3.739 1.00 0.00 H new ATOM 0 HA CYS A 37 4.123 0.921 -2.760 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.433 2.965 -1.163 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.459 1.555 -0.987 1.00 0.00 H new ATOM 498 N GLN A 38 2.540 3.028 -3.054 1.00 0.00 N ATOM 499 CA GLN A 38 1.536 3.926 -3.636 1.00 0.00 C ATOM 500 C GLN A 38 1.404 5.230 -2.846 1.00 0.00 C ATOM 501 O GLN A 38 1.734 6.301 -3.361 1.00 0.00 O ATOM 502 CB GLN A 38 0.173 3.213 -3.736 1.00 0.00 C ATOM 503 CG GLN A 38 0.261 1.752 -4.169 1.00 0.00 C ATOM 504 CD GLN A 38 0.515 1.583 -5.658 1.00 0.00 C ATOM 505 OE1 GLN A 38 1.663 1.523 -6.101 1.00 0.00 O ATOM 506 NE2 GLN A 38 -0.558 1.507 -6.437 1.00 0.00 N ATOM 0 H GLN A 38 2.255 2.583 -2.182 1.00 0.00 H new ATOM 0 HA GLN A 38 1.874 4.189 -4.638 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.323 3.264 -2.767 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.456 3.753 -4.444 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.060 1.262 -3.613 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.667 1.245 -3.906 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -1.491 1.561 -6.027 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.450 1.394 -7.445 1.00 0.00 H new ATOM 515 N SER A 39 0.921 5.136 -1.594 1.00 0.00 N ATOM 516 CA SER A 39 0.735 6.303 -0.727 1.00 0.00 C ATOM 517 C SER A 39 2.070 6.937 -0.303 1.00 0.00 C ATOM 518 O SER A 39 3.136 6.495 -0.738 1.00 0.00 O ATOM 519 CB SER A 39 -0.081 5.879 0.488 1.00 0.00 C ATOM 520 OG SER A 39 -1.471 6.018 0.247 1.00 0.00 O ATOM 0 H SER A 39 0.651 4.253 -1.161 1.00 0.00 H new ATOM 0 HA SER A 39 0.201 7.072 -1.286 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.145 4.842 0.737 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.204 6.484 1.349 1.00 0.00 H new ATOM 0 HG SER A 39 -1.697 6.969 0.173 1.00 0.00 H new ATOM 526 N ASN A 40 1.987 7.985 0.542 1.00 0.00 N ATOM 527 CA ASN A 40 3.164 8.719 1.036 1.00 0.00 C ATOM 528 C ASN A 40 4.160 7.790 1.752 1.00 0.00 C ATOM 529 O ASN A 40 4.061 7.542 2.961 1.00 0.00 O ATOM 530 CB ASN A 40 2.708 9.855 1.962 1.00 0.00 C ATOM 531 CG ASN A 40 3.712 10.992 2.043 1.00 0.00 C ATOM 532 OD1 ASN A 40 3.666 11.933 1.251 1.00 0.00 O ATOM 533 ND2 ASN A 40 4.624 10.909 3.004 1.00 0.00 N ATOM 0 H ASN A 40 1.102 8.344 0.899 1.00 0.00 H new ATOM 0 HA ASN A 40 3.689 9.142 0.179 1.00 0.00 H new ATOM 0 HB2 ASN A 40 1.754 10.245 1.608 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.538 9.456 2.962 1.00 0.00 H new ATOM 0 HD21 ASN A 40 5.324 11.644 3.108 1.00 0.00 H new ATOM 0 HD22 ASN A 40 4.625 10.110 3.639 1.00 0.00 H new ATOM 540 N CYS A 41 5.097 7.269 0.963 1.00 0.00 N ATOM 541 CA CYS A 41 6.132 6.363 1.458 1.00 0.00 C ATOM 542 C CYS A 41 7.526 6.963 1.283 1.00 0.00 C ATOM 543 O CYS A 41 7.734 7.835 0.434 1.00 0.00 O ATOM 544 CB CYS A 41 6.054 5.036 0.697 1.00 0.00 C ATOM 545 SG CYS A 41 6.089 5.245 -1.114 1.00 0.00 S ATOM 0 H CYS A 41 5.161 7.462 -0.036 1.00 0.00 H new ATOM 0 HA CYS A 41 5.960 6.199 2.522 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.887 4.401 0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.138 4.516 0.979 1.00 0.00 H new