USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 208 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 8 TYR OH : rot -62:sc= 0.125 USER MOD Set 1.2: A 12 GLN : amide:sc= -2.65! K(o=-2.5!,f=0.57) USER MOD Single : A 4 GLN : amide:sc= -0.701 K(o=-0.7,f=0) USER MOD Single : A 5 GLN : amide:sc= -0.0052 K(o=-0.0052,f=-1) USER MOD Single : A 7 LYS NZ :NH3+ 166:sc= -0.0201 (180deg=-0.242) USER MOD Single : A 10 TYR OH : rot -19:sc= 0.25 USER MOD Single : A 14 ASN : amide:sc= -0.898 K(o=-0.9,f=-0.12) USER MOD Single : A 16 ASN : amide:sc= -0.649 K(o=-0.65,f=-0.09) USER MOD Single : A 17 LYS NZ :NH3+ -167:sc=-0.00933 (180deg=-0.177) USER MOD Single : A 22 GLN : amide:sc= -1.91 K(o=-1.9,f=-3.5!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -2.18! K(o=-2.2!,f=-0.63) USER MOD Single : A 26 MET CE :methyl 140:sc= -0.296 (180deg=-1.76) USER MOD Single : A 28 SER OG : rot -93:sc= -2.57! USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.590 5.443 -1.738 1.00 0.00 N ATOM 36 CA GLN A 4 -9.465 6.372 -1.762 1.00 0.00 C ATOM 37 C GLN A 4 -8.423 5.977 -0.722 1.00 0.00 C ATOM 38 O GLN A 4 -7.228 6.204 -0.911 1.00 0.00 O ATOM 39 CB GLN A 4 -9.926 7.810 -1.510 1.00 0.00 C ATOM 40 CG GLN A 4 -10.815 8.392 -2.610 1.00 0.00 C ATOM 41 CD GLN A 4 -11.102 9.869 -2.406 1.00 0.00 C ATOM 42 OE1 GLN A 4 -11.312 10.607 -3.369 1.00 0.00 O ATOM 43 NE2 GLN A 4 -11.114 10.312 -1.157 1.00 0.00 N ATOM 0 HA GLN A 4 -9.018 6.322 -2.755 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.469 7.844 -0.565 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -9.048 8.445 -1.396 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -10.332 8.249 -3.577 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -11.756 7.843 -2.640 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.935 9.669 -0.386 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.302 11.296 -0.967 1.00 0.00 H new ATOM 52 N GLN A 5 -8.882 5.373 0.368 1.00 0.00 N ATOM 53 CA GLN A 5 -7.976 4.894 1.410 1.00 0.00 C ATOM 54 C GLN A 5 -7.085 3.791 0.863 1.00 0.00 C ATOM 55 O GLN A 5 -5.905 3.697 1.201 1.00 0.00 O ATOM 56 CB GLN A 5 -8.737 4.372 2.634 1.00 0.00 C ATOM 57 CG GLN A 5 -9.395 5.453 3.487 1.00 0.00 C ATOM 58 CD GLN A 5 -10.015 4.883 4.756 1.00 0.00 C ATOM 59 OE1 GLN A 5 -9.549 3.871 5.282 1.00 0.00 O ATOM 60 NE2 GLN A 5 -11.051 5.530 5.280 1.00 0.00 N ATOM 0 H GLN A 5 -9.870 5.203 0.555 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.368 5.742 1.725 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.506 3.677 2.297 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.047 3.806 3.259 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.653 6.206 3.753 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -10.165 5.957 2.903 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.415 6.365 4.822 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.482 5.191 6.140 1.00 0.00 H new ATOM 69 N ALA A 6 -7.661 2.962 0.008 1.00 0.00 N ATOM 70 CA ALA A 6 -6.916 1.892 -0.635 1.00 0.00 C ATOM 71 C ALA A 6 -5.826 2.468 -1.523 1.00 0.00 C ATOM 72 O ALA A 6 -4.686 2.008 -1.495 1.00 0.00 O ATOM 73 CB ALA A 6 -7.845 0.995 -1.443 1.00 0.00 C ATOM 0 H ALA A 6 -8.645 3.010 -0.257 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.449 1.285 0.141 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.265 0.202 -1.915 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.591 0.555 -0.782 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.344 1.586 -2.211 1.00 0.00 H new ATOM 79 N LYS A 7 -6.172 3.503 -2.279 1.00 0.00 N ATOM 80 CA LYS A 7 -5.221 4.125 -3.189 1.00 0.00 C ATOM 81 C LYS A 7 -4.113 4.820 -2.402 1.00 0.00 C ATOM 82 O LYS A 7 -2.957 4.825 -2.820 1.00 0.00 O ATOM 83 CB LYS A 7 -5.920 5.118 -4.125 1.00 0.00 C ATOM 84 CG LYS A 7 -4.991 5.717 -5.172 1.00 0.00 C ATOM 85 CD LYS A 7 -4.389 4.632 -6.069 1.00 0.00 C ATOM 86 CE LYS A 7 -3.361 5.202 -7.046 1.00 0.00 C ATOM 87 NZ LYS A 7 -2.197 5.811 -6.343 1.00 0.00 N ATOM 0 H LYS A 7 -7.100 3.927 -2.280 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.777 3.342 -3.803 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.745 4.613 -4.628 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.353 5.923 -3.531 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.542 6.432 -5.783 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.191 6.269 -4.678 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.916 3.870 -5.449 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.186 4.140 -6.627 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.011 4.409 -7.706 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.838 5.954 -7.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.425 5.969 -7.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.481 6.720 -5.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.871 5.170 -5.591 1.00 0.00 H new ATOM 101 N TYR A 8 -4.473 5.395 -1.260 1.00 0.00 N ATOM 102 CA TYR A 8 -3.496 6.016 -0.374 1.00 0.00 C ATOM 103 C TYR A 8 -2.553 4.959 0.194 1.00 0.00 C ATOM 104 O TYR A 8 -1.344 5.169 0.281 1.00 0.00 O ATOM 105 CB TYR A 8 -4.202 6.754 0.768 1.00 0.00 C ATOM 106 CG TYR A 8 -3.263 7.500 1.689 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.787 8.759 1.354 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.858 6.944 2.896 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.932 9.445 2.194 1.00 0.00 C ATOM 110 CE2 TYR A 8 -2.004 7.621 3.742 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.544 8.871 3.388 1.00 0.00 C ATOM 112 OH TYR A 8 -0.690 9.548 4.228 1.00 0.00 O ATOM 0 H TYR A 8 -5.435 5.444 -0.926 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.916 6.736 -0.951 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.916 7.460 0.344 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.774 6.034 1.354 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.090 9.210 0.421 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.218 5.965 3.177 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.569 10.424 1.919 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.698 7.174 4.676 1.00 0.00 H new ATOM 0 HH TYR A 8 0.167 9.693 3.775 1.00 0.00 H new ATOM 122 N CYS A 9 -3.114 3.822 0.570 1.00 0.00 N ATOM 123 CA CYS A 9 -2.320 2.712 1.082 1.00 0.00 C ATOM 124 C CYS A 9 -1.339 2.236 0.014 1.00 0.00 C ATOM 125 O CYS A 9 -0.145 2.082 0.276 1.00 0.00 O ATOM 126 CB CYS A 9 -3.236 1.561 1.528 1.00 0.00 C ATOM 127 SG CYS A 9 -2.373 0.173 2.333 1.00 0.00 S ATOM 0 H CYS A 9 -4.117 3.641 0.531 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.753 3.053 1.948 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.984 1.955 2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.772 1.183 0.658 1.00 0.00 H new ATOM 132 N TYR A 10 -1.844 2.046 -1.200 1.00 0.00 N ATOM 133 CA TYR A 10 -1.022 1.590 -2.316 1.00 0.00 C ATOM 134 C TYR A 10 -0.053 2.665 -2.792 1.00 0.00 C ATOM 135 O TYR A 10 0.932 2.360 -3.460 1.00 0.00 O ATOM 136 CB TYR A 10 -1.893 1.149 -3.497 1.00 0.00 C ATOM 137 CG TYR A 10 -2.477 -0.234 -3.346 1.00 0.00 C ATOM 138 CD1 TYR A 10 -1.691 -1.353 -3.563 1.00 0.00 C ATOM 139 CD2 TYR A 10 -3.809 -0.424 -3.005 1.00 0.00 C ATOM 140 CE1 TYR A 10 -2.208 -2.622 -3.443 1.00 0.00 C ATOM 141 CE2 TYR A 10 -4.338 -1.693 -2.880 1.00 0.00 C ATOM 142 CZ TYR A 10 -3.532 -2.791 -3.101 1.00 0.00 C ATOM 143 OH TYR A 10 -4.052 -4.060 -2.977 1.00 0.00 O ATOM 0 H TYR A 10 -2.824 2.202 -1.437 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.446 0.742 -1.946 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.706 1.864 -3.622 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.296 1.183 -4.408 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.653 -1.227 -3.832 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.442 0.435 -2.835 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.579 -3.482 -3.616 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.376 -1.825 -2.611 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.473 -4.698 -3.444 1.00 0.00 H new ATOM 153 N GLU A 11 -0.334 3.923 -2.489 1.00 0.00 N ATOM 154 CA GLU A 11 0.551 4.992 -2.908 1.00 0.00 C ATOM 155 C GLU A 11 1.715 5.144 -1.928 1.00 0.00 C ATOM 156 O GLU A 11 2.867 5.223 -2.342 1.00 0.00 O ATOM 157 CB GLU A 11 -0.214 6.319 -3.081 1.00 0.00 C ATOM 158 CG GLU A 11 -0.402 7.120 -1.810 1.00 0.00 C ATOM 159 CD GLU A 11 -1.038 8.467 -2.067 1.00 0.00 C ATOM 160 OE1 GLU A 11 -0.292 9.456 -2.243 1.00 0.00 O ATOM 161 OE2 GLU A 11 -2.279 8.547 -2.113 1.00 0.00 O ATOM 0 H GLU A 11 -1.155 4.223 -1.963 1.00 0.00 H new ATOM 0 HA GLU A 11 0.963 4.727 -3.882 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.318 6.936 -3.806 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.195 6.103 -3.505 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.023 6.554 -1.116 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.565 7.264 -1.328 1.00 0.00 H new ATOM 168 N GLN A 12 1.422 5.140 -0.631 1.00 0.00 N ATOM 169 CA GLN A 12 2.444 5.393 0.371 1.00 0.00 C ATOM 170 C GLN A 12 3.291 4.160 0.647 1.00 0.00 C ATOM 171 O GLN A 12 4.442 4.288 1.044 1.00 0.00 O ATOM 172 CB GLN A 12 1.806 5.893 1.671 1.00 0.00 C ATOM 173 CG GLN A 12 1.057 7.201 1.514 1.00 0.00 C ATOM 174 CD GLN A 12 1.946 8.428 1.606 1.00 0.00 C ATOM 175 OE1 GLN A 12 1.501 9.493 2.030 1.00 0.00 O ATOM 176 NE2 GLN A 12 3.205 8.299 1.222 1.00 0.00 N ATOM 0 H GLN A 12 0.490 4.965 -0.254 1.00 0.00 H new ATOM 0 HA GLN A 12 3.103 6.164 -0.028 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.120 5.133 2.045 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.584 6.018 2.424 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.547 7.204 0.551 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.287 7.263 2.283 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.543 7.401 0.875 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.838 9.097 1.273 1.00 0.00 H new ATOM 185 N CYS A 13 2.737 2.974 0.417 1.00 0.00 N ATOM 186 CA CYS A 13 3.434 1.734 0.754 1.00 0.00 C ATOM 187 C CYS A 13 4.804 1.667 0.075 1.00 0.00 C ATOM 188 O CYS A 13 5.817 1.417 0.729 1.00 0.00 O ATOM 189 CB CYS A 13 2.578 0.511 0.378 1.00 0.00 C ATOM 190 SG CYS A 13 2.271 0.312 -1.406 1.00 0.00 S ATOM 0 H CYS A 13 1.814 2.843 0.002 1.00 0.00 H new ATOM 0 HA CYS A 13 3.596 1.722 1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.070 -0.388 0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.619 0.585 0.891 1.00 0.00 H new ATOM 195 N ASN A 14 4.837 1.916 -1.229 1.00 0.00 N ATOM 196 CA ASN A 14 6.097 1.916 -1.975 1.00 0.00 C ATOM 197 C ASN A 14 6.939 3.143 -1.644 1.00 0.00 C ATOM 198 O ASN A 14 8.167 3.094 -1.705 1.00 0.00 O ATOM 199 CB ASN A 14 5.841 1.858 -3.487 1.00 0.00 C ATOM 200 CG ASN A 14 4.920 2.972 -3.980 1.00 0.00 C ATOM 201 OD1 ASN A 14 5.381 4.052 -4.346 1.00 0.00 O ATOM 202 ND2 ASN A 14 3.613 2.728 -3.993 1.00 0.00 N ATOM 0 H ASN A 14 4.012 2.120 -1.793 1.00 0.00 H new ATOM 0 HA ASN A 14 6.649 1.025 -1.675 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.793 1.922 -4.014 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.401 0.893 -3.739 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.963 3.446 -4.313 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.260 1.822 -3.683 1.00 0.00 H new ATOM 209 N VAL A 15 6.275 4.237 -1.294 1.00 0.00 N ATOM 210 CA VAL A 15 6.961 5.471 -0.946 1.00 0.00 C ATOM 211 C VAL A 15 7.712 5.308 0.369 1.00 0.00 C ATOM 212 O VAL A 15 8.817 5.835 0.537 1.00 0.00 O ATOM 213 CB VAL A 15 5.977 6.663 -0.846 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.675 7.912 -0.321 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.348 6.953 -2.202 1.00 0.00 C ATOM 0 H VAL A 15 5.258 4.293 -1.244 1.00 0.00 H new ATOM 0 HA VAL A 15 7.672 5.686 -1.744 1.00 0.00 H new ATOM 0 HB VAL A 15 5.193 6.386 -0.142 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.959 8.731 -0.262 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.081 7.712 0.671 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.486 8.187 -0.996 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.660 7.793 -2.112 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.130 7.200 -2.920 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.804 6.074 -2.546 1.00 0.00 H new ATOM 225 N ASN A 16 7.121 4.567 1.302 1.00 0.00 N ATOM 226 CA ASN A 16 7.773 4.331 2.579 1.00 0.00 C ATOM 227 C ASN A 16 8.921 3.350 2.386 1.00 0.00 C ATOM 228 O ASN A 16 10.080 3.760 2.307 1.00 0.00 O ATOM 229 CB ASN A 16 6.783 3.765 3.610 1.00 0.00 C ATOM 230 CG ASN A 16 5.555 4.631 3.821 1.00 0.00 C ATOM 231 OD1 ASN A 16 4.472 4.120 4.104 1.00 0.00 O ATOM 232 ND2 ASN A 16 5.705 5.937 3.695 1.00 0.00 N ATOM 0 H ASN A 16 6.207 4.127 1.198 1.00 0.00 H new ATOM 0 HA ASN A 16 8.152 5.282 2.954 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.465 2.773 3.288 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.297 3.641 4.563 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.907 6.558 3.833 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.618 6.325 3.459 1.00 0.00 H new ATOM 239 N LYS A 17 8.581 2.060 2.264 1.00 0.00 N ATOM 240 CA LYS A 17 9.534 1.016 1.892 1.00 0.00 C ATOM 241 C LYS A 17 8.864 -0.371 1.947 1.00 0.00 C ATOM 242 O LYS A 17 8.962 -1.077 2.953 1.00 0.00 O ATOM 243 CB LYS A 17 10.803 1.032 2.787 1.00 0.00 C ATOM 244 CG LYS A 17 10.570 0.794 4.283 1.00 0.00 C ATOM 245 CD LYS A 17 10.006 2.026 4.995 1.00 0.00 C ATOM 246 CE LYS A 17 9.762 1.755 6.472 1.00 0.00 C ATOM 247 NZ LYS A 17 8.743 0.695 6.689 1.00 0.00 N ATOM 0 H LYS A 17 7.634 1.714 2.422 1.00 0.00 H new ATOM 0 HA LYS A 17 9.852 1.223 0.870 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.492 0.271 2.421 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.298 1.995 2.665 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.882 -0.042 4.411 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.511 0.507 4.752 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.700 2.859 4.887 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.072 2.326 4.520 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.698 1.458 6.944 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.437 2.674 6.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.449 0.695 7.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.917 0.878 6.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.149 -0.232 6.448 1.00 0.00 H new ATOM 261 N VAL A 18 8.184 -0.785 0.876 1.00 0.00 N ATOM 262 CA VAL A 18 7.589 -2.125 0.846 1.00 0.00 C ATOM 263 C VAL A 18 7.534 -2.645 -0.590 1.00 0.00 C ATOM 264 O VAL A 18 7.415 -1.867 -1.541 1.00 0.00 O ATOM 265 CB VAL A 18 6.141 -2.187 1.455 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.933 -1.175 2.578 1.00 0.00 C ATOM 267 CG2 VAL A 18 5.082 -2.029 0.376 1.00 0.00 C ATOM 0 H VAL A 18 8.033 -0.228 0.035 1.00 0.00 H new ATOM 0 HA VAL A 18 8.233 -2.748 1.467 1.00 0.00 H new ATOM 0 HB VAL A 18 6.033 -3.177 1.898 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.917 -1.261 2.962 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.642 -1.372 3.382 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.091 -0.167 2.194 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.092 -2.076 0.829 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.209 -1.067 -0.120 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.185 -2.831 -0.355 1.00 0.00 H new ATOM 277 N PRO A 19 7.655 -3.970 -0.763 1.00 0.00 N ATOM 278 CA PRO A 19 7.431 -4.622 -2.051 1.00 0.00 C ATOM 279 C PRO A 19 5.945 -4.675 -2.398 1.00 0.00 C ATOM 280 O PRO A 19 5.109 -4.657 -1.491 1.00 0.00 O ATOM 281 CB PRO A 19 7.984 -6.035 -1.843 1.00 0.00 C ATOM 282 CG PRO A 19 7.901 -6.276 -0.376 1.00 0.00 C ATOM 283 CD PRO A 19 8.041 -4.927 0.287 1.00 0.00 C ATOM 0 HA PRO A 19 7.909 -4.090 -2.874 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.401 -6.771 -2.396 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.012 -6.111 -2.197 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.951 -6.742 -0.112 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.690 -6.953 -0.049 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.394 -4.843 1.160 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.062 -4.754 0.628 1.00 0.00 H new ATOM 291 N PHE A 20 5.606 -4.728 -3.682 1.00 0.00 N ATOM 292 CA PHE A 20 4.200 -4.695 -4.097 1.00 0.00 C ATOM 293 C PHE A 20 3.385 -5.779 -3.391 1.00 0.00 C ATOM 294 O PHE A 20 2.272 -5.523 -2.925 1.00 0.00 O ATOM 295 CB PHE A 20 4.057 -4.843 -5.615 1.00 0.00 C ATOM 296 CG PHE A 20 2.640 -4.684 -6.088 1.00 0.00 C ATOM 297 CD1 PHE A 20 1.828 -5.792 -6.284 1.00 0.00 C ATOM 298 CD2 PHE A 20 2.115 -3.425 -6.327 1.00 0.00 C ATOM 299 CE1 PHE A 20 0.523 -5.646 -6.709 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.809 -3.273 -6.753 1.00 0.00 C ATOM 301 CZ PHE A 20 0.012 -4.385 -6.944 1.00 0.00 C ATOM 0 H PHE A 20 6.275 -4.793 -4.449 1.00 0.00 H new ATOM 0 HA PHE A 20 3.809 -3.720 -3.807 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.684 -4.100 -6.108 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.427 -5.823 -5.916 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.222 -6.781 -6.102 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.733 -2.552 -6.179 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.098 -6.517 -6.858 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.412 -2.286 -6.936 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.009 -4.268 -7.277 1.00 0.00 H new ATOM 311 N ASP A 21 3.951 -6.978 -3.292 1.00 0.00 N ATOM 312 CA ASP A 21 3.274 -8.094 -2.636 1.00 0.00 C ATOM 313 C ASP A 21 2.933 -7.754 -1.186 1.00 0.00 C ATOM 314 O ASP A 21 1.844 -8.067 -0.712 1.00 0.00 O ATOM 315 CB ASP A 21 4.129 -9.366 -2.689 1.00 0.00 C ATOM 316 CG ASP A 21 5.506 -9.178 -2.086 1.00 0.00 C ATOM 317 OD1 ASP A 21 6.438 -8.822 -2.836 1.00 0.00 O ATOM 318 OD2 ASP A 21 5.662 -9.380 -0.863 1.00 0.00 O ATOM 0 H ASP A 21 4.876 -7.203 -3.657 1.00 0.00 H new ATOM 0 HA ASP A 21 2.346 -8.277 -3.178 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.613 -10.167 -2.160 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.233 -9.685 -3.726 1.00 0.00 H new ATOM 323 N GLN A 22 3.859 -7.108 -0.483 1.00 0.00 N ATOM 324 CA GLN A 22 3.598 -6.664 0.878 1.00 0.00 C ATOM 325 C GLN A 22 2.541 -5.565 0.881 1.00 0.00 C ATOM 326 O GLN A 22 1.695 -5.505 1.775 1.00 0.00 O ATOM 327 CB GLN A 22 4.874 -6.154 1.546 1.00 0.00 C ATOM 328 CG GLN A 22 4.660 -5.711 2.983 1.00 0.00 C ATOM 329 CD GLN A 22 5.901 -5.101 3.603 1.00 0.00 C ATOM 330 OE1 GLN A 22 7.024 -5.460 3.257 1.00 0.00 O ATOM 331 NE2 GLN A 22 5.705 -4.174 4.527 1.00 0.00 N ATOM 0 H GLN A 22 4.790 -6.883 -0.833 1.00 0.00 H new ATOM 0 HA GLN A 22 3.231 -7.520 1.445 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.628 -6.941 1.523 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.269 -5.318 0.970 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.848 -4.984 3.017 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.346 -6.568 3.579 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.756 -3.904 4.786 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.503 -3.729 4.980 1.00 0.00 H new ATOM 340 N CYS A 23 2.591 -4.698 -0.125 1.00 0.00 N ATOM 341 CA CYS A 23 1.597 -3.635 -0.254 1.00 0.00 C ATOM 342 C CYS A 23 0.216 -4.253 -0.412 1.00 0.00 C ATOM 343 O CYS A 23 -0.745 -3.827 0.229 1.00 0.00 O ATOM 344 CB CYS A 23 1.906 -2.707 -1.444 1.00 0.00 C ATOM 345 SG CYS A 23 0.902 -1.186 -1.480 1.00 0.00 S ATOM 0 H CYS A 23 3.301 -4.708 -0.857 1.00 0.00 H new ATOM 0 HA CYS A 23 1.628 -3.026 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.961 -2.433 -1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.746 -3.257 -2.371 1.00 0.00 H new ATOM 350 N TYR A 24 0.128 -5.289 -1.237 1.00 0.00 N ATOM 351 CA TYR A 24 -1.120 -6.003 -1.423 1.00 0.00 C ATOM 352 C TYR A 24 -1.568 -6.635 -0.109 1.00 0.00 C ATOM 353 O TYR A 24 -2.749 -6.637 0.204 1.00 0.00 O ATOM 354 CB TYR A 24 -0.987 -7.082 -2.507 1.00 0.00 C ATOM 355 CG TYR A 24 -2.323 -7.555 -3.027 1.00 0.00 C ATOM 356 CD1 TYR A 24 -3.046 -8.537 -2.363 1.00 0.00 C ATOM 357 CD2 TYR A 24 -2.868 -7.002 -4.176 1.00 0.00 C ATOM 358 CE1 TYR A 24 -4.275 -8.952 -2.829 1.00 0.00 C ATOM 359 CE2 TYR A 24 -4.096 -7.415 -4.651 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.797 -8.388 -3.973 1.00 0.00 C ATOM 361 OH TYR A 24 -6.027 -8.795 -4.438 1.00 0.00 O ATOM 0 H TYR A 24 0.908 -5.650 -1.786 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.872 -5.285 -1.749 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.398 -6.688 -3.335 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.438 -7.932 -2.102 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.639 -8.983 -1.467 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.323 -6.236 -4.707 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.826 -9.715 -2.300 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.505 -6.978 -5.550 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.249 -8.298 -5.253 1.00 0.00 H new ATOM 371 N GLN A 25 -0.615 -7.125 0.675 1.00 0.00 N ATOM 372 CA GLN A 25 -0.931 -7.824 1.922 1.00 0.00 C ATOM 373 C GLN A 25 -1.556 -6.873 2.934 1.00 0.00 C ATOM 374 O GLN A 25 -2.504 -7.229 3.632 1.00 0.00 O ATOM 375 CB GLN A 25 0.328 -8.465 2.540 1.00 0.00 C ATOM 376 CG GLN A 25 0.841 -9.719 1.820 1.00 0.00 C ATOM 377 CD GLN A 25 2.151 -10.216 2.397 1.00 0.00 C ATOM 378 OE1 GLN A 25 2.171 -10.991 3.351 1.00 0.00 O ATOM 379 NE2 GLN A 25 3.255 -9.796 1.803 1.00 0.00 N ATOM 0 H GLN A 25 0.382 -7.053 0.473 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.644 -8.611 1.677 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.125 -7.722 2.554 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.114 -8.723 3.577 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.092 -10.508 1.891 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.973 -9.499 0.761 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.196 -9.153 1.014 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.165 -10.116 2.134 1.00 0.00 H new ATOM 388 N MET A 26 -1.028 -5.663 3.008 1.00 0.00 N ATOM 389 CA MET A 26 -1.491 -4.694 3.990 1.00 0.00 C ATOM 390 C MET A 26 -2.763 -3.983 3.528 1.00 0.00 C ATOM 391 O MET A 26 -3.681 -3.761 4.316 1.00 0.00 O ATOM 392 CB MET A 26 -0.380 -3.673 4.267 1.00 0.00 C ATOM 393 CG MET A 26 -0.814 -2.475 5.106 1.00 0.00 C ATOM 394 SD MET A 26 0.521 -1.282 5.353 1.00 0.00 S ATOM 395 CE MET A 26 0.962 -0.872 3.663 1.00 0.00 C ATOM 0 H MET A 26 -0.280 -5.327 2.402 1.00 0.00 H new ATOM 0 HA MET A 26 -1.733 -5.230 4.908 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.441 -4.178 4.776 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.009 -3.312 3.315 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.654 -1.980 4.619 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.169 -2.824 6.076 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.165 0.196 3.589 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.852 -1.431 3.373 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.138 -1.132 2.999 1.00 0.00 H new ATOM 405 N CYS A 27 -2.824 -3.636 2.253 1.00 0.00 N ATOM 406 CA CYS A 27 -3.938 -2.841 1.745 1.00 0.00 C ATOM 407 C CYS A 27 -5.161 -3.695 1.383 1.00 0.00 C ATOM 408 O CYS A 27 -6.264 -3.160 1.253 1.00 0.00 O ATOM 409 CB CYS A 27 -3.490 -2.023 0.529 1.00 0.00 C ATOM 410 SG CYS A 27 -1.946 -1.085 0.796 1.00 0.00 S ATOM 0 H CYS A 27 -2.125 -3.887 1.554 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.243 -2.172 2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.353 -2.695 -0.318 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.284 -1.327 0.259 1.00 0.00 H new ATOM 415 N SER A 28 -4.986 -5.009 1.228 1.00 0.00 N ATOM 416 CA SER A 28 -6.104 -5.870 0.830 1.00 0.00 C ATOM 417 C SER A 28 -7.247 -5.895 1.865 1.00 0.00 C ATOM 418 O SER A 28 -8.392 -5.656 1.488 1.00 0.00 O ATOM 419 CB SER A 28 -5.632 -7.288 0.466 1.00 0.00 C ATOM 420 OG SER A 28 -4.700 -7.798 1.404 1.00 0.00 O ATOM 0 H SER A 28 -4.100 -5.494 1.368 1.00 0.00 H new ATOM 0 HA SER A 28 -6.523 -5.422 -0.071 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.493 -7.954 0.413 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.178 -7.275 -0.525 1.00 0.00 H new ATOM 0 HG SER A 28 -3.789 -7.598 1.102 1.00 0.00 H new ATOM 426 N PRO A 29 -6.991 -6.164 3.174 1.00 0.00 N ATOM 427 CA PRO A 29 -8.057 -6.156 4.194 1.00 0.00 C ATOM 428 C PRO A 29 -8.757 -4.800 4.302 1.00 0.00 C ATOM 429 O PRO A 29 -9.880 -4.700 4.795 1.00 0.00 O ATOM 430 CB PRO A 29 -7.319 -6.481 5.497 1.00 0.00 C ATOM 431 CG PRO A 29 -6.093 -7.204 5.055 1.00 0.00 C ATOM 432 CD PRO A 29 -5.690 -6.542 3.765 1.00 0.00 C ATOM 0 HA PRO A 29 -8.848 -6.865 3.951 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.069 -5.575 6.049 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.929 -7.098 6.156 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.301 -7.129 5.800 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.293 -8.265 4.908 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.055 -5.673 3.937 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.133 -7.220 3.118 1.00 0.00 H new ATOM 440 N LEU A 30 -8.080 -3.761 3.836 1.00 0.00 N ATOM 441 CA LEU A 30 -8.637 -2.415 3.811 1.00 0.00 C ATOM 442 C LEU A 30 -9.681 -2.338 2.705 1.00 0.00 C ATOM 443 O LEU A 30 -10.841 -1.999 2.947 1.00 0.00 O ATOM 444 CB LEU A 30 -7.507 -1.390 3.569 1.00 0.00 C ATOM 445 CG LEU A 30 -7.836 0.095 3.832 1.00 0.00 C ATOM 446 CD1 LEU A 30 -6.590 0.939 3.623 1.00 0.00 C ATOM 447 CD2 LEU A 30 -8.954 0.602 2.926 1.00 0.00 C ATOM 0 H LEU A 30 -7.132 -3.826 3.465 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.109 -2.184 4.766 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.660 -1.665 4.198 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.180 -1.486 2.534 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.179 0.180 4.863 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.825 1.987 3.809 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.811 0.614 4.312 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.239 0.823 2.598 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.153 1.651 3.145 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.652 0.500 1.884 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.857 0.018 3.101 1.00 0.00 H new ATOM 459 N GLU A 31 -9.254 -2.676 1.501 1.00 0.00 N ATOM 460 CA GLU A 31 -10.112 -2.603 0.318 1.00 0.00 C ATOM 461 C GLU A 31 -11.232 -3.636 0.417 1.00 0.00 C ATOM 462 O GLU A 31 -12.399 -3.337 0.153 1.00 0.00 O ATOM 463 CB GLU A 31 -9.266 -2.831 -0.951 1.00 0.00 C ATOM 464 CG GLU A 31 -9.934 -2.417 -2.269 1.00 0.00 C ATOM 465 CD GLU A 31 -11.111 -3.289 -2.667 1.00 0.00 C ATOM 466 OE1 GLU A 31 -12.201 -2.737 -2.918 1.00 0.00 O ATOM 467 OE2 GLU A 31 -10.955 -4.525 -2.746 1.00 0.00 O ATOM 0 H GLU A 31 -8.309 -3.008 1.310 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.566 -1.614 0.261 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.331 -2.280 -0.848 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -9.008 -3.888 -1.010 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.273 -1.385 -2.184 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.190 -2.444 -3.065 1.00 0.00 H new