USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=10 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 123:sc= 1.6 USER MOD Set 1.2: A 30 TYR OH : rot 30:sc= 0.592 USER MOD Set 2.1: A 20 GLN :FLIP amide:sc= 1.15 F(o=-0.23,f=1.9) USER MOD Set 2.2: A 38 GLN : amide:sc= 0.718 K(o=1.9,f=-0.75) USER MOD Single : A 1 GLN : amide:sc= 1.17 K(o=1.2,f=-0.0016) USER MOD Single : A 1 GLN N :NH3+ -175:sc= 0 (180deg=-0.0183) USER MOD Single : A 2 ASN : amide:sc= -3.22! C(o=-3.2!,f=-4.1!) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.861 X(o=-0.86,f=-0.77) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 176:sc= -2.61! 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 -60:sc= 0.122 USER MOD Single : A 32 SER OG : rot 175:sc= -0.211 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot -60:sc= -1.75! USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -3.042 -1.071 10.199 1.00 0.00 N ATOM 2 CA GLN A 1 -3.791 -0.686 8.973 1.00 0.00 C ATOM 3 C GLN A 1 -4.181 0.787 9.016 1.00 0.00 C ATOM 4 O GLN A 1 -4.632 1.286 10.052 1.00 0.00 O ATOM 5 CB GLN A 1 -5.048 -1.549 8.819 1.00 0.00 C ATOM 6 CG GLN A 1 -4.761 -2.987 8.418 1.00 0.00 C ATOM 7 CD GLN A 1 -6.016 -3.834 8.343 1.00 0.00 C ATOM 8 OE1 GLN A 1 -6.424 -4.449 9.328 1.00 0.00 O ATOM 9 NE2 GLN A 1 -6.637 -3.871 7.169 1.00 0.00 N ATOM 0 H1 GLN A 1 -2.713 -2.054 10.111 1.00 0.00 H new ATOM 0 H2 GLN A 1 -2.223 -0.441 10.317 1.00 0.00 H new ATOM 0 H3 GLN A 1 -3.665 -0.987 11.027 1.00 0.00 H new ATOM 0 HA GLN A 1 -3.138 -0.851 8.116 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -5.596 -1.547 9.761 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -5.699 -1.096 8.071 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -4.262 -2.997 7.449 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -4.071 -3.430 9.136 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -6.264 -3.346 6.378 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -7.487 -4.425 7.059 1.00 0.00 H new ATOM 20 N ASN A 2 -4.000 1.473 7.882 1.00 0.00 N ATOM 21 CA ASN A 2 -4.328 2.898 7.769 1.00 0.00 C ATOM 22 C ASN A 2 -5.128 3.203 6.503 1.00 0.00 C ATOM 23 O ASN A 2 -5.797 4.238 6.431 1.00 0.00 O ATOM 24 CB ASN A 2 -3.052 3.758 7.785 1.00 0.00 C ATOM 25 CG ASN A 2 -2.879 4.510 9.090 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.273 4.005 10.035 1.00 0.00 O ATOM 27 ND2 ASN A 2 -3.412 5.725 9.148 1.00 0.00 N ATOM 0 H ASN A 2 -3.627 1.062 7.026 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.945 3.146 8.633 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.184 3.119 7.619 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.086 4.470 6.960 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.327 6.279 10.000 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.906 6.104 8.340 1.00 0.00 H new ATOM 34 N CYS A 3 -5.061 2.300 5.506 1.00 0.00 N ATOM 35 CA CYS A 3 -5.754 2.490 4.220 1.00 0.00 C ATOM 36 C CYS A 3 -5.693 1.211 3.366 1.00 0.00 C ATOM 37 O CYS A 3 -5.167 0.184 3.807 1.00 0.00 O ATOM 38 CB CYS A 3 -5.124 3.706 3.486 1.00 0.00 C ATOM 39 SG CYS A 3 -5.036 3.607 1.665 1.00 0.00 S ATOM 0 H CYS A 3 -4.532 1.430 5.568 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.810 2.695 4.398 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.694 4.597 3.751 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.113 3.848 3.869 1.00 0.00 H new ATOM 44 N GLY A 4 -6.239 1.297 2.143 1.00 0.00 N ATOM 45 CA GLY A 4 -6.245 0.175 1.218 1.00 0.00 C ATOM 46 C GLY A 4 -7.621 -0.085 0.637 1.00 0.00 C ATOM 47 O GLY A 4 -8.490 0.792 0.686 1.00 0.00 O ATOM 0 H GLY A 4 -6.682 2.141 1.779 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.542 0.371 0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.896 -0.720 1.733 1.00 0.00 H new ATOM 51 N ARG A 5 -7.825 -1.289 0.086 1.00 0.00 N ATOM 52 CA ARG A 5 -9.116 -1.656 -0.515 1.00 0.00 C ATOM 53 C ARG A 5 -10.076 -2.280 0.523 1.00 0.00 C ATOM 54 O ARG A 5 -11.118 -2.839 0.164 1.00 0.00 O ATOM 55 CB ARG A 5 -8.913 -2.598 -1.737 1.00 0.00 C ATOM 56 CG ARG A 5 -8.179 -3.906 -1.440 1.00 0.00 C ATOM 57 CD ARG A 5 -8.023 -4.754 -2.692 1.00 0.00 C ATOM 58 NE ARG A 5 -7.322 -6.013 -2.418 1.00 0.00 N ATOM 59 CZ ARG A 5 -7.006 -6.929 -3.346 1.00 0.00 C ATOM 60 NH1 ARG A 5 -7.319 -6.748 -4.628 1.00 0.00 N ATOM 61 NH2 ARG A 5 -6.370 -8.034 -2.983 1.00 0.00 N ATOM 0 H ARG A 5 -7.117 -2.022 0.044 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.584 -0.738 -0.872 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.890 -2.836 -2.157 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.360 -2.056 -2.504 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.196 -3.686 -1.023 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.727 -4.469 -0.684 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.007 -4.970 -3.109 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.474 -4.190 -3.446 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.056 -6.206 -1.452 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.808 -5.901 -4.919 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.070 -7.456 -5.319 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.124 -8.183 -2.004 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.126 -8.735 -3.682 1.00 0.00 H new ATOM 75 N GLN A 6 -9.716 -2.157 1.808 1.00 0.00 N ATOM 76 CA GLN A 6 -10.524 -2.701 2.907 1.00 0.00 C ATOM 77 C GLN A 6 -11.039 -1.595 3.831 1.00 0.00 C ATOM 78 O GLN A 6 -12.050 -1.774 4.518 1.00 0.00 O ATOM 79 CB GLN A 6 -9.711 -3.717 3.722 1.00 0.00 C ATOM 80 CG GLN A 6 -9.443 -5.036 2.993 1.00 0.00 C ATOM 81 CD GLN A 6 -10.616 -5.997 3.061 1.00 0.00 C ATOM 82 OE1 GLN A 6 -10.715 -6.810 3.980 1.00 0.00 O ATOM 83 NE2 GLN A 6 -11.512 -5.907 2.084 1.00 0.00 N ATOM 0 H GLN A 6 -8.866 -1.683 2.112 1.00 0.00 H new ATOM 0 HA GLN A 6 -11.384 -3.200 2.460 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.757 -3.266 3.996 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.242 -3.929 4.650 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.211 -4.827 1.949 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.564 -5.513 3.426 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.390 -5.218 1.342 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -12.322 -6.527 2.076 1.00 0.00 H new ATOM 92 N ALA A 7 -10.335 -0.459 3.839 1.00 0.00 N ATOM 93 CA ALA A 7 -10.696 0.693 4.674 1.00 0.00 C ATOM 94 C ALA A 7 -11.623 1.669 3.938 1.00 0.00 C ATOM 95 O ALA A 7 -12.162 2.600 4.547 1.00 0.00 O ATOM 96 CB ALA A 7 -9.436 1.416 5.127 1.00 0.00 C ATOM 0 H ALA A 7 -9.502 -0.311 3.270 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.238 0.316 5.541 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.709 2.270 5.746 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.813 0.734 5.705 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.882 1.763 4.255 1.00 0.00 H new ATOM 102 N GLY A 8 -11.804 1.440 2.634 1.00 0.00 N ATOM 103 CA GLY A 8 -12.644 2.304 1.817 1.00 0.00 C ATOM 104 C GLY A 8 -11.821 3.166 0.878 1.00 0.00 C ATOM 105 O GLY A 8 -12.168 4.323 0.625 1.00 0.00 O ATOM 0 H GLY A 8 -11.379 0.664 2.127 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.337 1.694 1.237 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.246 2.943 2.464 1.00 0.00 H new ATOM 109 N ASN A 9 -10.721 2.577 0.360 1.00 0.00 N ATOM 110 CA ASN A 9 -9.767 3.231 -0.569 1.00 0.00 C ATOM 111 C ASN A 9 -9.374 4.659 -0.136 1.00 0.00 C ATOM 112 O ASN A 9 -9.691 5.650 -0.806 1.00 0.00 O ATOM 113 CB ASN A 9 -10.266 3.183 -2.042 1.00 0.00 C ATOM 114 CG ASN A 9 -11.626 3.834 -2.269 1.00 0.00 C ATOM 115 OD1 ASN A 9 -12.666 3.201 -2.096 1.00 0.00 O ATOM 116 ND2 ASN A 9 -11.618 5.101 -2.669 1.00 0.00 N ATOM 0 H ASN A 9 -10.464 1.614 0.579 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.850 2.644 -0.517 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.531 3.676 -2.678 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -10.317 2.142 -2.361 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -12.498 5.586 -2.845 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.732 5.589 -2.800 1.00 0.00 H new ATOM 123 N ARG A 10 -8.691 4.737 1.010 1.00 0.00 N ATOM 124 CA ARG A 10 -8.211 6.008 1.558 1.00 0.00 C ATOM 125 C ARG A 10 -6.754 6.241 1.122 1.00 0.00 C ATOM 126 O ARG A 10 -6.306 5.640 0.139 1.00 0.00 O ATOM 127 CB ARG A 10 -8.345 6.000 3.092 1.00 0.00 C ATOM 128 CG ARG A 10 -9.774 6.163 3.585 1.00 0.00 C ATOM 129 CD ARG A 10 -9.842 6.164 5.104 1.00 0.00 C ATOM 130 NE ARG A 10 -11.216 6.329 5.592 1.00 0.00 N ATOM 131 CZ ARG A 10 -11.560 6.434 6.885 1.00 0.00 C ATOM 132 NH1 ARG A 10 -10.641 6.395 7.848 1.00 0.00 N ATOM 133 NH2 ARG A 10 -12.837 6.581 7.213 1.00 0.00 N ATOM 0 H ARG A 10 -8.456 3.925 1.581 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.816 6.828 1.173 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.942 5.063 3.477 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.735 6.803 3.505 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.189 7.095 3.200 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.390 5.354 3.193 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.431 5.229 5.486 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.219 6.969 5.494 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.963 6.367 4.899 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.656 6.284 7.609 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.922 6.476 8.825 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.550 6.614 6.484 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.106 6.661 8.194 1.00 0.00 H new ATOM 147 N ALA A 11 -6.024 7.122 1.826 1.00 0.00 N ATOM 148 CA ALA A 11 -4.621 7.400 1.501 1.00 0.00 C ATOM 149 C ALA A 11 -3.805 7.678 2.760 1.00 0.00 C ATOM 150 O ALA A 11 -4.315 8.266 3.717 1.00 0.00 O ATOM 151 CB ALA A 11 -4.509 8.572 0.536 1.00 0.00 C ATOM 0 H ALA A 11 -6.384 7.651 2.621 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.215 6.510 1.019 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.459 8.759 0.310 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.042 8.337 -0.385 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.946 9.461 0.991 1.00 0.00 H new ATOM 157 N CYS A 12 -2.536 7.250 2.745 1.00 0.00 N ATOM 158 CA CYS A 12 -1.634 7.455 3.881 1.00 0.00 C ATOM 159 C CYS A 12 -0.616 8.552 3.570 1.00 0.00 C ATOM 160 O CYS A 12 0.196 8.416 2.647 1.00 0.00 O ATOM 161 CB CYS A 12 -0.920 6.147 4.240 1.00 0.00 C ATOM 162 SG CYS A 12 -2.039 4.823 4.801 1.00 0.00 S ATOM 0 H CYS A 12 -2.112 6.760 1.957 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.228 7.772 4.738 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.366 5.796 3.369 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.189 6.347 5.023 1.00 0.00 H new ATOM 167 N ALA A 13 -0.678 9.646 4.344 1.00 0.00 N ATOM 168 CA ALA A 13 0.226 10.788 4.162 1.00 0.00 C ATOM 169 C ALA A 13 0.766 11.318 5.501 1.00 0.00 C ATOM 170 O ALA A 13 1.160 12.488 5.606 1.00 0.00 O ATOM 171 CB ALA A 13 -0.488 11.894 3.390 1.00 0.00 C ATOM 0 H ALA A 13 -1.348 9.762 5.104 1.00 0.00 H new ATOM 0 HA ALA A 13 1.087 10.446 3.588 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.187 12.739 3.258 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.794 11.517 2.414 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.368 12.216 3.946 1.00 0.00 H new ATOM 177 N ASN A 14 0.809 10.444 6.518 1.00 0.00 N ATOM 178 CA ASN A 14 1.298 10.822 7.845 1.00 0.00 C ATOM 179 C ASN A 14 2.787 10.482 7.999 1.00 0.00 C ATOM 180 O ASN A 14 3.639 11.374 7.977 1.00 0.00 O ATOM 181 CB ASN A 14 0.449 10.145 8.937 1.00 0.00 C ATOM 182 CG ASN A 14 0.473 10.900 10.255 1.00 0.00 C ATOM 183 OD1 ASN A 14 1.324 10.654 11.110 1.00 0.00 O ATOM 184 ND2 ASN A 14 -0.465 11.825 10.425 1.00 0.00 N ATOM 0 H ASN A 14 0.510 9.472 6.443 1.00 0.00 H new ATOM 0 HA ASN A 14 1.199 11.901 7.959 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.581 10.062 8.590 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.814 9.131 9.098 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.499 12.364 11.290 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.151 11.997 9.690 1.00 0.00 H new ATOM 191 N GLN A 15 3.080 9.188 8.154 1.00 0.00 N ATOM 192 CA GLN A 15 4.459 8.692 8.313 1.00 0.00 C ATOM 193 C GLN A 15 4.631 7.307 7.684 1.00 0.00 C ATOM 194 O GLN A 15 5.755 6.885 7.399 1.00 0.00 O ATOM 195 CB GLN A 15 4.851 8.625 9.798 1.00 0.00 C ATOM 196 CG GLN A 15 5.132 9.984 10.423 1.00 0.00 C ATOM 197 CD GLN A 15 5.512 9.884 11.888 1.00 0.00 C ATOM 198 OE1 GLN A 15 6.687 9.756 12.229 1.00 0.00 O ATOM 199 NE2 GLN A 15 4.514 9.942 12.762 1.00 0.00 N ATOM 0 H GLN A 15 2.373 8.453 8.173 1.00 0.00 H new ATOM 0 HA GLN A 15 5.113 9.396 7.798 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.049 8.139 10.354 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.736 7.998 9.902 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.938 10.472 9.875 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.249 10.616 10.323 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.554 10.049 12.434 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.707 9.880 13.762 1.00 0.00 H new ATOM 208 N LEU A 16 3.508 6.612 7.473 1.00 0.00 N ATOM 209 CA LEU A 16 3.509 5.268 6.889 1.00 0.00 C ATOM 210 C LEU A 16 3.023 5.306 5.432 1.00 0.00 C ATOM 211 O LEU A 16 2.918 6.389 4.846 1.00 0.00 O ATOM 212 CB LEU A 16 2.662 4.291 7.750 1.00 0.00 C ATOM 213 CG LEU A 16 1.266 4.772 8.195 1.00 0.00 C ATOM 214 CD1 LEU A 16 0.382 3.584 8.533 1.00 0.00 C ATOM 215 CD2 LEU A 16 1.352 5.698 9.407 1.00 0.00 C ATOM 0 H LEU A 16 2.578 6.964 7.701 1.00 0.00 H new ATOM 0 HA LEU A 16 4.534 4.896 6.884 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.537 3.366 7.187 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.235 4.045 8.644 1.00 0.00 H new ATOM 0 HG LEU A 16 0.833 5.329 7.364 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.600 3.939 8.846 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.276 2.948 7.654 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.835 3.012 9.342 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.350 6.017 9.693 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.814 5.167 10.239 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.953 6.572 9.155 1.00 0.00 H new ATOM 227 N CYS A 17 2.727 4.126 4.843 1.00 0.00 N ATOM 228 CA CYS A 17 2.295 4.060 3.441 1.00 0.00 C ATOM 229 C CYS A 17 1.304 2.947 3.148 1.00 0.00 C ATOM 230 O CYS A 17 1.424 1.820 3.636 1.00 0.00 O ATOM 231 CB CYS A 17 3.498 3.935 2.491 1.00 0.00 C ATOM 232 SG CYS A 17 5.133 4.000 3.304 1.00 0.00 S ATOM 0 H CYS A 17 2.780 3.223 5.313 1.00 0.00 H new ATOM 0 HA CYS A 17 1.776 5.002 3.265 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.416 2.994 1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.444 4.735 1.753 1.00 0.00 H new ATOM 237 N CYS A 18 0.324 3.319 2.322 1.00 0.00 N ATOM 238 CA CYS A 18 -0.757 2.440 1.885 1.00 0.00 C ATOM 239 C CYS A 18 -0.526 1.870 0.488 1.00 0.00 C ATOM 240 O CYS A 18 0.229 2.432 -0.311 1.00 0.00 O ATOM 241 CB CYS A 18 -2.052 3.241 1.868 1.00 0.00 C ATOM 242 SG CYS A 18 -3.520 2.304 1.344 1.00 0.00 S ATOM 0 H CYS A 18 0.260 4.259 1.932 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.803 1.602 2.581 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.230 3.639 2.867 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.926 4.095 1.202 1.00 0.00 H new ATOM 247 N SER A 19 -1.196 0.738 0.219 1.00 0.00 N ATOM 248 CA SER A 19 -1.150 0.080 -1.089 1.00 0.00 C ATOM 249 C SER A 19 -2.509 -0.556 -1.403 1.00 0.00 C ATOM 250 O SER A 19 -3.321 -0.769 -0.496 1.00 0.00 O ATOM 251 CB SER A 19 -0.038 -0.983 -1.143 1.00 0.00 C ATOM 252 OG SER A 19 -0.235 -1.976 -0.156 1.00 0.00 O ATOM 0 H SER A 19 -1.782 0.258 0.902 1.00 0.00 H new ATOM 0 HA SER A 19 -0.925 0.836 -1.841 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.020 -1.445 -2.130 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.932 -0.507 -0.996 1.00 0.00 H new ATOM 0 HG SER A 19 0.447 -2.673 -0.253 1.00 0.00 H new ATOM 258 N GLN A 20 -2.751 -0.862 -2.691 1.00 0.00 N ATOM 259 CA GLN A 20 -4.014 -1.482 -3.126 1.00 0.00 C ATOM 260 C GLN A 20 -4.088 -2.946 -2.665 1.00 0.00 C ATOM 261 O GLN A 20 -3.767 -3.878 -3.414 1.00 0.00 O ATOM 262 CB GLN A 20 -4.170 -1.377 -4.652 1.00 0.00 C ATOM 263 CG GLN A 20 -4.483 0.028 -5.145 1.00 0.00 C ATOM 264 CD GLN A 20 -4.633 0.098 -6.652 1.00 0.00 C ATOM 265 OE1 GLN A 20 -5.855 -0.097 -7.135 1.00 0.00 O flip ATOM 266 NE2 GLN A 20 -3.663 0.324 -7.374 1.00 0.00 N flip ATOM 0 H GLN A 20 -2.089 -0.690 -3.447 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.840 -0.942 -2.663 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.251 -1.721 -5.126 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.965 -2.050 -4.973 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.403 0.377 -4.676 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.688 0.705 -4.831 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.742 0.468 -6.960 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.780 0.368 -8.386 1.00 0.00 H new ATOM 275 N TYR A 21 -4.496 -3.122 -1.398 1.00 0.00 N ATOM 276 CA TYR A 21 -4.608 -4.450 -0.766 1.00 0.00 C ATOM 277 C TYR A 21 -5.486 -4.388 0.488 1.00 0.00 C ATOM 278 O TYR A 21 -6.116 -5.383 0.860 1.00 0.00 O ATOM 279 CB TYR A 21 -3.196 -4.999 -0.416 1.00 0.00 C ATOM 280 CG TYR A 21 -3.155 -6.139 0.595 1.00 0.00 C ATOM 281 CD1 TYR A 21 -2.642 -5.937 1.871 1.00 0.00 C ATOM 282 CD2 TYR A 21 -3.622 -7.408 0.271 1.00 0.00 C ATOM 283 CE1 TYR A 21 -2.596 -6.965 2.794 1.00 0.00 C ATOM 284 CE2 TYR A 21 -3.581 -8.440 1.188 1.00 0.00 C ATOM 285 CZ TYR A 21 -3.067 -8.214 2.448 1.00 0.00 C ATOM 286 OH TYR A 21 -3.024 -9.240 3.364 1.00 0.00 O ATOM 0 H TYR A 21 -4.757 -2.351 -0.783 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.082 -5.128 -1.476 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.721 -5.339 -1.337 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.593 -4.176 -0.031 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.273 -4.960 2.146 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.024 -7.590 -0.715 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.193 -6.791 3.781 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.950 -9.419 0.920 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.395 -10.053 2.962 1.00 0.00 H new ATOM 296 N GLY A 22 -5.514 -3.219 1.123 1.00 0.00 N ATOM 297 CA GLY A 22 -6.293 -3.034 2.339 1.00 0.00 C ATOM 298 C GLY A 22 -5.410 -2.843 3.556 1.00 0.00 C ATOM 299 O GLY A 22 -5.904 -2.843 4.688 1.00 0.00 O ATOM 0 H GLY A 22 -5.007 -2.389 0.815 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.944 -2.167 2.224 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.938 -3.899 2.491 1.00 0.00 H new ATOM 303 N PHE A 23 -4.100 -2.678 3.321 1.00 0.00 N ATOM 304 CA PHE A 23 -3.140 -2.499 4.403 1.00 0.00 C ATOM 305 C PHE A 23 -2.198 -1.323 4.146 1.00 0.00 C ATOM 306 O PHE A 23 -1.788 -1.065 3.005 1.00 0.00 O ATOM 307 CB PHE A 23 -2.316 -3.780 4.607 1.00 0.00 C ATOM 308 CG PHE A 23 -1.896 -4.039 6.040 1.00 0.00 C ATOM 309 CD1 PHE A 23 -1.059 -3.160 6.721 1.00 0.00 C ATOM 310 CD2 PHE A 23 -2.341 -5.173 6.702 1.00 0.00 C ATOM 311 CE1 PHE A 23 -0.682 -3.409 8.027 1.00 0.00 C ATOM 312 CE2 PHE A 23 -1.966 -5.425 8.008 1.00 0.00 C ATOM 313 CZ PHE A 23 -1.136 -4.542 8.671 1.00 0.00 C ATOM 0 H PHE A 23 -3.688 -2.666 2.388 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.713 -2.282 5.305 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.898 -4.631 4.254 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.423 -3.725 3.985 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.700 -2.272 6.222 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.989 -5.869 6.190 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -0.033 -2.717 8.543 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.322 -6.312 8.510 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.843 -4.738 9.692 1.00 0.00 H new ATOM 323 N CYS A 24 -1.901 -0.603 5.232 1.00 0.00 N ATOM 324 CA CYS A 24 -0.983 0.530 5.219 1.00 0.00 C ATOM 325 C CYS A 24 -0.019 0.412 6.407 1.00 0.00 C ATOM 326 O CYS A 24 -0.398 -0.103 7.465 1.00 0.00 O ATOM 327 CB CYS A 24 -1.782 1.836 5.264 1.00 0.00 C ATOM 328 SG CYS A 24 -0.787 3.355 5.437 1.00 0.00 S ATOM 0 H CYS A 24 -2.297 -0.796 6.152 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.393 0.531 4.302 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.374 1.912 4.352 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.484 1.785 6.097 1.00 0.00 H new ATOM 333 N GLY A 25 1.219 0.893 6.228 1.00 0.00 N ATOM 334 CA GLY A 25 2.228 0.795 7.276 1.00 0.00 C ATOM 335 C GLY A 25 3.627 1.092 6.763 1.00 0.00 C ATOM 336 O GLY A 25 3.840 2.100 6.091 1.00 0.00 O ATOM 0 H GLY A 25 1.538 1.349 5.373 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.983 1.491 8.079 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.206 -0.207 7.705 1.00 0.00 H new ATOM 340 N SER A 26 4.581 0.202 7.062 1.00 0.00 N ATOM 341 CA SER A 26 5.974 0.393 6.637 1.00 0.00 C ATOM 342 C SER A 26 6.573 -0.848 5.978 1.00 0.00 C ATOM 343 O SER A 26 7.564 -0.745 5.249 1.00 0.00 O ATOM 344 CB SER A 26 6.834 0.779 7.832 1.00 0.00 C ATOM 345 OG SER A 26 6.440 2.031 8.366 1.00 0.00 O ATOM 0 H SER A 26 4.416 -0.653 7.593 1.00 0.00 H new ATOM 0 HA SER A 26 5.964 1.190 5.893 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.756 0.012 8.602 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.881 0.823 7.531 1.00 0.00 H new ATOM 0 HG SER A 26 7.008 2.253 9.133 1.00 0.00 H new ATOM 351 N THR A 27 5.972 -2.016 6.235 1.00 0.00 N ATOM 352 CA THR A 27 6.451 -3.294 5.685 1.00 0.00 C ATOM 353 C THR A 27 6.397 -3.302 4.142 1.00 0.00 C ATOM 354 O THR A 27 5.720 -2.469 3.532 1.00 0.00 O ATOM 355 CB THR A 27 5.632 -4.478 6.259 1.00 0.00 C ATOM 356 OG1 THR A 27 5.317 -4.234 7.637 1.00 0.00 O ATOM 357 CG2 THR A 27 6.385 -5.804 6.155 1.00 0.00 C ATOM 0 H THR A 27 5.145 -2.104 6.826 1.00 0.00 H new ATOM 0 HA THR A 27 7.493 -3.410 5.984 1.00 0.00 H new ATOM 0 HB THR A 27 4.721 -4.554 5.665 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.345 -4.262 7.760 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.772 -6.604 6.570 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.602 -6.018 5.108 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.319 -5.737 6.713 1.00 0.00 H new ATOM 365 N SER A 28 7.120 -4.255 3.535 1.00 0.00 N ATOM 366 CA SER A 28 7.208 -4.384 2.077 1.00 0.00 C ATOM 367 C SER A 28 6.003 -5.131 1.479 1.00 0.00 C ATOM 368 O SER A 28 6.148 -6.133 0.765 1.00 0.00 O ATOM 369 CB SER A 28 8.515 -5.085 1.721 1.00 0.00 C ATOM 370 OG SER A 28 8.771 -5.034 0.328 1.00 0.00 O ATOM 0 H SER A 28 7.659 -4.956 4.043 1.00 0.00 H new ATOM 0 HA SER A 28 7.192 -3.384 1.643 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.338 -4.617 2.260 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.471 -6.125 2.046 1.00 0.00 H new ATOM 0 HG SER A 28 8.040 -5.472 -0.155 1.00 0.00 H new ATOM 376 N GLU A 29 4.815 -4.618 1.786 1.00 0.00 N ATOM 377 CA GLU A 29 3.548 -5.166 1.291 1.00 0.00 C ATOM 378 C GLU A 29 2.574 -4.018 1.086 1.00 0.00 C ATOM 379 O GLU A 29 1.847 -3.962 0.090 1.00 0.00 O ATOM 380 CB GLU A 29 2.958 -6.205 2.268 1.00 0.00 C ATOM 381 CG GLU A 29 3.715 -7.530 2.310 1.00 0.00 C ATOM 382 CD GLU A 29 3.386 -8.440 1.138 1.00 0.00 C ATOM 383 OE1 GLU A 29 2.438 -9.244 1.258 1.00 0.00 O ATOM 384 OE2 GLU A 29 4.075 -8.345 0.101 1.00 0.00 O ATOM 0 H GLU A 29 4.700 -3.804 2.390 1.00 0.00 H new ATOM 0 HA GLU A 29 3.728 -5.681 0.347 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.944 -5.777 3.270 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.922 -6.401 1.990 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.786 -7.330 2.318 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.481 -8.047 3.241 1.00 0.00 H new ATOM 391 N TYR A 30 2.584 -3.113 2.062 1.00 0.00 N ATOM 392 CA TYR A 30 1.761 -1.909 2.052 1.00 0.00 C ATOM 393 C TYR A 30 2.586 -0.725 1.566 1.00 0.00 C ATOM 394 O TYR A 30 2.064 0.192 0.924 1.00 0.00 O ATOM 395 CB TYR A 30 1.198 -1.601 3.451 1.00 0.00 C ATOM 396 CG TYR A 30 1.607 -2.572 4.561 1.00 0.00 C ATOM 397 CD1 TYR A 30 1.246 -3.922 4.526 1.00 0.00 C ATOM 398 CD2 TYR A 30 2.337 -2.126 5.654 1.00 0.00 C ATOM 399 CE1 TYR A 30 1.600 -4.784 5.545 1.00 0.00 C ATOM 400 CE2 TYR A 30 2.697 -2.985 6.674 1.00 0.00 C ATOM 401 CZ TYR A 30 2.324 -4.311 6.616 1.00 0.00 C ATOM 402 OH TYR A 30 2.679 -5.167 7.633 1.00 0.00 O ATOM 0 H TYR A 30 3.171 -3.197 2.892 1.00 0.00 H new ATOM 0 HA TYR A 30 0.923 -2.081 1.377 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.514 -0.598 3.737 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.110 -1.587 3.389 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.680 -4.298 3.687 1.00 0.00 H new ATOM 0 HD2 TYR A 30 2.629 -1.088 5.708 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.310 -5.824 5.502 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.269 -2.619 7.514 1.00 0.00 H new ATOM 0 HH TYR A 30 2.788 -6.073 7.275 1.00 0.00 H new ATOM 412 N CYS A 31 3.879 -0.770 1.887 1.00 0.00 N ATOM 413 CA CYS A 31 4.826 0.263 1.498 1.00 0.00 C ATOM 414 C CYS A 31 5.984 -0.377 0.738 1.00 0.00 C ATOM 415 O CYS A 31 6.986 -0.799 1.332 1.00 0.00 O ATOM 416 CB CYS A 31 5.325 1.021 2.734 1.00 0.00 C ATOM 417 SG CYS A 31 6.214 2.565 2.353 1.00 0.00 S ATOM 0 H CYS A 31 4.296 -1.529 2.426 1.00 0.00 H new ATOM 0 HA CYS A 31 4.334 0.984 0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.473 1.253 3.373 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.983 0.367 3.306 1.00 0.00 H new ATOM 422 N SER A 32 5.821 -0.471 -0.585 1.00 0.00 N ATOM 423 CA SER A 32 6.831 -1.084 -1.449 1.00 0.00 C ATOM 424 C SER A 32 7.896 -0.089 -1.899 1.00 0.00 C ATOM 425 O SER A 32 7.581 1.002 -2.382 1.00 0.00 O ATOM 426 CB SER A 32 6.163 -1.711 -2.671 1.00 0.00 C ATOM 427 OG SER A 32 5.568 -2.956 -2.350 1.00 0.00 O ATOM 0 H SER A 32 4.997 -0.129 -1.080 1.00 0.00 H new ATOM 0 HA SER A 32 7.331 -1.854 -0.861 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.404 -1.033 -3.061 1.00 0.00 H new ATOM 0 HB3 SER A 32 6.902 -1.851 -3.460 1.00 0.00 H new ATOM 0 HG SER A 32 5.079 -3.295 -3.129 1.00 0.00 H new ATOM 433 N ARG A 33 9.158 -0.491 -1.730 1.00 0.00 N ATOM 434 CA ARG A 33 10.308 0.330 -2.124 1.00 0.00 C ATOM 435 C ARG A 33 10.924 -0.187 -3.430 1.00 0.00 C ATOM 436 O ARG A 33 11.495 0.584 -4.206 1.00 0.00 O ATOM 437 CB ARG A 33 11.368 0.384 -0.999 1.00 0.00 C ATOM 438 CG ARG A 33 11.819 -0.976 -0.457 1.00 0.00 C ATOM 439 CD ARG A 33 12.880 -0.822 0.619 1.00 0.00 C ATOM 440 NE ARG A 33 13.329 -2.118 1.139 1.00 0.00 N ATOM 441 CZ ARG A 33 14.331 -2.284 2.015 1.00 0.00 C ATOM 442 NH1 ARG A 33 15.011 -1.242 2.490 1.00 0.00 N ATOM 443 NH2 ARG A 33 14.652 -3.506 2.419 1.00 0.00 N ATOM 0 H ARG A 33 9.412 -1.389 -1.319 1.00 0.00 H new ATOM 0 HA ARG A 33 9.951 1.346 -2.294 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.243 0.916 -1.372 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.967 0.971 -0.173 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.960 -1.509 -0.049 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.212 -1.582 -1.273 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.733 -0.280 0.211 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.482 -0.222 1.437 1.00 0.00 H new ATOM 0 HE ARG A 33 12.844 -2.953 0.811 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.773 -0.297 2.188 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.770 -1.389 3.156 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.138 -4.312 2.064 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.413 -3.640 3.085 1.00 0.00 H new ATOM 457 N ALA A 34 10.795 -1.498 -3.648 1.00 0.00 N ATOM 458 CA ALA A 34 11.317 -2.156 -4.847 1.00 0.00 C ATOM 459 C ALA A 34 10.189 -2.609 -5.773 1.00 0.00 C ATOM 460 O ALA A 34 10.382 -2.723 -6.987 1.00 0.00 O ATOM 461 CB ALA A 34 12.194 -3.338 -4.460 1.00 0.00 C ATOM 0 H ALA A 34 10.327 -2.131 -3.000 1.00 0.00 H new ATOM 0 HA ALA A 34 11.921 -1.430 -5.391 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.576 -3.818 -5.361 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.029 -2.988 -3.854 1.00 0.00 H new ATOM 0 HB3 ALA A 34 11.606 -4.055 -3.888 1.00 0.00 H new ATOM 467 N ASN A 35 9.014 -2.865 -5.184 1.00 0.00 N ATOM 468 CA ASN A 35 7.834 -3.303 -5.938 1.00 0.00 C ATOM 469 C ASN A 35 6.952 -2.115 -6.344 1.00 0.00 C ATOM 470 O ASN A 35 6.108 -2.243 -7.237 1.00 0.00 O ATOM 471 CB ASN A 35 7.021 -4.318 -5.124 1.00 0.00 C ATOM 472 CG ASN A 35 7.683 -5.681 -5.073 1.00 0.00 C ATOM 473 OD1 ASN A 35 8.481 -5.963 -4.177 1.00 0.00 O ATOM 474 ND2 ASN A 35 7.357 -6.535 -6.036 1.00 0.00 N ATOM 0 H ASN A 35 8.856 -2.775 -4.180 1.00 0.00 H new ATOM 0 HA ASN A 35 8.186 -3.784 -6.851 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.889 -3.943 -4.109 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.027 -4.416 -5.560 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.772 -7.467 -6.053 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.692 -6.259 -6.758 1.00 0.00 H new ATOM 481 N GLY A 36 7.156 -0.968 -5.680 1.00 0.00 N ATOM 482 CA GLY A 36 6.393 0.237 -5.985 1.00 0.00 C ATOM 483 C GLY A 36 5.219 0.457 -5.050 1.00 0.00 C ATOM 484 O GLY A 36 4.260 -0.320 -5.060 1.00 0.00 O ATOM 0 H GLY A 36 7.841 -0.856 -4.933 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.056 1.101 -5.934 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.026 0.177 -7.010 1.00 0.00 H new ATOM 488 N CYS A 37 5.302 1.521 -4.237 1.00 0.00 N ATOM 489 CA CYS A 37 4.239 1.874 -3.285 1.00 0.00 C ATOM 490 C CYS A 37 3.186 2.762 -3.955 1.00 0.00 C ATOM 491 O CYS A 37 3.416 3.276 -5.056 1.00 0.00 O ATOM 492 CB CYS A 37 4.829 2.570 -2.045 1.00 0.00 C ATOM 493 SG CYS A 37 6.298 3.603 -2.381 1.00 0.00 S ATOM 0 H CYS A 37 6.100 2.156 -4.221 1.00 0.00 H new ATOM 0 HA CYS A 37 3.752 0.954 -2.960 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.058 3.194 -1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.095 1.810 -1.310 1.00 0.00 H new ATOM 498 N GLN A 38 2.033 2.943 -3.293 1.00 0.00 N ATOM 499 CA GLN A 38 0.942 3.739 -3.859 1.00 0.00 C ATOM 500 C GLN A 38 0.796 5.085 -3.154 1.00 0.00 C ATOM 501 O GLN A 38 0.891 6.140 -3.788 1.00 0.00 O ATOM 502 CB GLN A 38 -0.378 2.959 -3.771 1.00 0.00 C ATOM 503 CG GLN A 38 -0.285 1.503 -4.219 1.00 0.00 C ATOM 504 CD GLN A 38 -0.201 1.344 -5.729 1.00 0.00 C ATOM 505 OE1 GLN A 38 -1.220 1.227 -6.410 1.00 0.00 O ATOM 506 NE2 GLN A 38 1.018 1.338 -6.257 1.00 0.00 N ATOM 0 H GLN A 38 1.836 2.551 -2.372 1.00 0.00 H new ATOM 0 HA GLN A 38 1.184 3.935 -4.904 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.734 2.987 -2.741 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.126 3.466 -4.380 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.592 1.045 -3.763 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.156 0.960 -3.851 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.835 1.438 -5.655 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.137 1.233 -7.265 1.00 0.00 H new ATOM 515 N SER A 39 0.565 5.030 -1.838 1.00 0.00 N ATOM 516 CA SER A 39 0.385 6.217 -1.008 1.00 0.00 C ATOM 517 C SER A 39 1.714 6.934 -0.734 1.00 0.00 C ATOM 518 O SER A 39 2.754 6.545 -1.274 1.00 0.00 O ATOM 519 CB SER A 39 -0.283 5.787 0.295 1.00 0.00 C ATOM 520 OG SER A 39 -1.695 5.847 0.192 1.00 0.00 O ATOM 0 H SER A 39 0.498 4.154 -1.320 1.00 0.00 H new ATOM 0 HA SER A 39 -0.244 6.933 -1.537 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.023 4.771 0.545 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.052 6.431 1.108 1.00 0.00 H new ATOM 0 HG SER A 39 -1.970 6.766 -0.009 1.00 0.00 H new ATOM 526 N ASN A 40 1.665 7.987 0.102 1.00 0.00 N ATOM 527 CA ASN A 40 2.850 8.774 0.455 1.00 0.00 C ATOM 528 C ASN A 40 3.857 7.941 1.259 1.00 0.00 C ATOM 529 O ASN A 40 3.846 7.927 2.498 1.00 0.00 O ATOM 530 CB ASN A 40 2.437 10.025 1.234 1.00 0.00 C ATOM 531 CG ASN A 40 2.887 11.304 0.556 1.00 0.00 C ATOM 532 OD1 ASN A 40 2.166 11.873 -0.263 1.00 0.00 O ATOM 533 ND2 ASN A 40 4.086 11.764 0.896 1.00 0.00 N ATOM 0 H ASN A 40 0.806 8.311 0.547 1.00 0.00 H new ATOM 0 HA ASN A 40 3.342 9.080 -0.468 1.00 0.00 H new ATOM 0 HB2 ASN A 40 1.353 10.038 1.346 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.860 9.981 2.237 1.00 0.00 H new ATOM 0 HD21 ASN A 40 4.442 12.621 0.473 1.00 0.00 H new ATOM 0 HD22 ASN A 40 4.651 11.260 1.580 1.00 0.00 H new ATOM 540 N CYS A 41 4.708 7.229 0.520 1.00 0.00 N ATOM 541 CA CYS A 41 5.743 6.377 1.103 1.00 0.00 C ATOM 542 C CYS A 41 7.069 7.148 1.227 1.00 0.00 C ATOM 543 O CYS A 41 7.074 8.382 1.163 1.00 0.00 O ATOM 544 CB CYS A 41 5.899 5.105 0.245 1.00 0.00 C ATOM 545 SG CYS A 41 5.856 5.406 -1.555 1.00 0.00 S ATOM 0 H CYS A 41 4.699 7.227 -0.500 1.00 0.00 H new ATOM 0 HA CYS A 41 5.450 6.079 2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.843 4.623 0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.104 4.406 0.504 1.00 0.00 H new