USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 GLU N :NH3+ 147:sc= 0.00199 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -2.13 X(o=-2.1,f=-1.8) USER MOD Single : A 10 HIS : no HD1:sc= -0.774 K(o=-0.77,f=-2) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.265 -6.186 6.343 1.00 0.00 N ATOM 2 CA GLU A 1 3.560 -5.045 5.435 1.00 0.00 C ATOM 3 C GLU A 1 4.149 -5.641 4.149 1.00 0.00 C ATOM 4 O GLU A 1 5.107 -6.389 4.186 1.00 0.00 O ATOM 5 CB GLU A 1 4.581 -4.090 6.108 1.00 0.00 C ATOM 6 CG GLU A 1 4.698 -2.739 5.345 1.00 0.00 C ATOM 7 CD GLU A 1 5.217 -2.929 3.905 1.00 0.00 C ATOM 8 OE1 GLU A 1 6.365 -3.321 3.783 1.00 0.00 O ATOM 9 OE2 GLU A 1 4.436 -2.674 3.005 1.00 0.00 O ATOM 0 H1 GLU A 1 3.407 -5.890 7.330 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.279 -6.489 6.210 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.903 -6.978 6.124 1.00 0.00 H new ATOM 0 HA GLU A 1 2.661 -4.470 5.215 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.278 -3.901 7.138 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.558 -4.571 6.147 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.723 -2.253 5.317 1.00 0.00 H new ATOM 0 HG3 GLU A 1 5.370 -2.074 5.887 1.00 0.00 H new ATOM 18 N CYS A 2 3.546 -5.276 3.049 1.00 0.00 N ATOM 19 CA CYS A 2 3.993 -5.765 1.706 1.00 0.00 C ATOM 20 C CYS A 2 3.468 -4.797 0.675 1.00 0.00 C ATOM 21 O CYS A 2 4.154 -4.237 -0.157 1.00 0.00 O ATOM 22 CB CYS A 2 3.389 -7.150 1.332 1.00 0.00 C ATOM 23 SG CYS A 2 1.589 -7.331 1.087 1.00 0.00 S ATOM 0 H CYS A 2 2.745 -4.646 3.022 1.00 0.00 H new ATOM 0 HA CYS A 2 5.080 -5.847 1.734 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.875 -7.477 0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.681 -7.852 2.113 1.00 0.00 H new ATOM 28 N CYS A 3 2.189 -4.687 0.851 1.00 0.00 N ATOM 29 CA CYS A 3 1.294 -3.857 0.040 1.00 0.00 C ATOM 30 C CYS A 3 0.763 -2.693 0.885 1.00 0.00 C ATOM 31 O CYS A 3 -0.039 -1.908 0.418 1.00 0.00 O ATOM 32 CB CYS A 3 0.286 -4.894 -0.405 1.00 0.00 C ATOM 33 SG CYS A 3 0.987 -6.550 -0.692 1.00 0.00 S ATOM 0 H CYS A 3 1.698 -5.188 1.592 1.00 0.00 H new ATOM 0 HA CYS A 3 1.719 -3.336 -0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.496 -4.970 0.350 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.190 -4.550 -1.323 1.00 0.00 H new ATOM 38 N ASN A 4 1.242 -2.628 2.108 1.00 0.00 N ATOM 39 CA ASN A 4 0.833 -1.556 3.056 1.00 0.00 C ATOM 40 C ASN A 4 2.036 -0.705 3.560 1.00 0.00 C ATOM 41 O ASN A 4 2.133 -0.434 4.740 1.00 0.00 O ATOM 42 CB ASN A 4 0.108 -2.299 4.188 1.00 0.00 C ATOM 43 CG ASN A 4 -0.701 -1.362 5.092 1.00 0.00 C ATOM 44 OD1 ASN A 4 -0.199 -0.812 6.052 1.00 0.00 O ATOM 45 ND2 ASN A 4 -1.960 -1.158 4.822 1.00 0.00 N ATOM 0 H ASN A 4 1.915 -3.292 2.490 1.00 0.00 H new ATOM 0 HA ASN A 4 0.187 -0.818 2.580 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.559 -3.046 3.757 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.840 -2.836 4.791 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.515 -0.541 5.415 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.390 -1.616 4.018 1.00 0.00 H new ATOM 52 N PRO A 5 2.924 -0.297 2.675 1.00 0.00 N ATOM 53 CA PRO A 5 4.048 0.623 3.012 1.00 0.00 C ATOM 54 C PRO A 5 3.539 2.072 3.018 1.00 0.00 C ATOM 55 O PRO A 5 3.331 2.663 4.060 1.00 0.00 O ATOM 56 CB PRO A 5 5.091 0.366 1.944 1.00 0.00 C ATOM 57 CG PRO A 5 4.300 -0.150 0.725 1.00 0.00 C ATOM 58 CD PRO A 5 2.968 -0.674 1.231 1.00 0.00 C ATOM 0 HA PRO A 5 4.472 0.456 4.002 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.639 1.276 1.701 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.824 -0.368 2.278 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.147 0.650 0.001 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.853 -0.939 0.215 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.136 -0.231 0.683 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.895 -1.754 1.103 1.00 0.00 H new ATOM 66 N ALA A 6 3.355 2.576 1.823 1.00 0.00 N ATOM 67 CA ALA A 6 2.870 3.954 1.588 1.00 0.00 C ATOM 68 C ALA A 6 1.360 3.916 1.339 1.00 0.00 C ATOM 69 O ALA A 6 0.802 4.694 0.588 1.00 0.00 O ATOM 70 CB ALA A 6 3.624 4.529 0.376 1.00 0.00 C ATOM 0 H ALA A 6 3.533 2.054 0.965 1.00 0.00 H new ATOM 0 HA ALA A 6 3.054 4.591 2.453 1.00 0.00 H new ATOM 0 HB1 ALA A 6 3.282 5.546 0.184 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.694 4.539 0.584 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.431 3.910 -0.500 1.00 0.00 H new ATOM 76 N CYS A 7 0.764 2.973 2.015 1.00 0.00 N ATOM 77 CA CYS A 7 -0.692 2.732 1.945 1.00 0.00 C ATOM 78 C CYS A 7 -1.102 1.977 3.202 1.00 0.00 C ATOM 79 O CYS A 7 -1.502 0.832 3.160 1.00 0.00 O ATOM 80 CB CYS A 7 -0.996 1.916 0.676 1.00 0.00 C ATOM 81 SG CYS A 7 -2.716 1.454 0.346 1.00 0.00 S ATOM 0 H CYS A 7 1.257 2.335 2.639 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.253 3.665 1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.634 2.485 -0.180 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.408 0.999 0.721 1.00 0.00 H new ATOM 86 N GLY A 8 -0.974 2.678 4.293 1.00 0.00 N ATOM 87 CA GLY A 8 -1.322 2.124 5.635 1.00 0.00 C ATOM 88 C GLY A 8 -1.730 3.266 6.564 1.00 0.00 C ATOM 89 O GLY A 8 -2.622 3.120 7.377 1.00 0.00 O ATOM 0 H GLY A 8 -0.633 3.639 4.312 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.137 1.406 5.544 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.469 1.588 6.052 1.00 0.00 H new ATOM 93 N ARG A 9 -1.049 4.371 6.397 1.00 0.00 N ATOM 94 CA ARG A 9 -1.316 5.591 7.224 1.00 0.00 C ATOM 95 C ARG A 9 -2.170 6.616 6.465 1.00 0.00 C ATOM 96 O ARG A 9 -2.518 7.645 7.013 1.00 0.00 O ATOM 97 CB ARG A 9 0.032 6.229 7.617 1.00 0.00 C ATOM 98 CG ARG A 9 0.850 5.238 8.473 1.00 0.00 C ATOM 99 CD ARG A 9 2.188 5.892 8.866 1.00 0.00 C ATOM 100 NE ARG A 9 2.965 4.928 9.707 1.00 0.00 N ATOM 101 CZ ARG A 9 2.713 4.763 10.984 1.00 0.00 C ATOM 102 NH1 ARG A 9 1.764 5.442 11.573 1.00 0.00 N ATOM 103 NH2 ARG A 9 3.439 3.902 11.643 1.00 0.00 N ATOM 0 H ARG A 9 -0.304 4.483 5.709 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.872 5.292 8.112 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.592 6.499 6.722 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.140 7.150 8.175 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.290 4.963 9.367 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.031 4.320 7.914 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.755 6.157 7.974 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.010 6.816 9.417 1.00 0.00 H new ATOM 0 HE ARG A 9 3.712 4.384 9.275 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.208 6.110 11.039 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.579 5.304 12.566 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.175 3.383 11.164 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.271 3.748 12.637 1.00 0.00 H new ATOM 117 N HIS A 10 -2.480 6.306 5.231 1.00 0.00 N ATOM 118 CA HIS A 10 -3.307 7.224 4.387 1.00 0.00 C ATOM 119 C HIS A 10 -4.294 6.418 3.536 1.00 0.00 C ATOM 120 O HIS A 10 -5.455 6.299 3.880 1.00 0.00 O ATOM 121 CB HIS A 10 -2.358 8.044 3.489 1.00 0.00 C ATOM 122 CG HIS A 10 -1.477 8.936 4.368 1.00 0.00 C ATOM 123 ND1 HIS A 10 -0.404 8.546 4.976 1.00 0.00 N ATOM 124 CD2 HIS A 10 -1.596 10.272 4.709 1.00 0.00 C ATOM 125 CE1 HIS A 10 0.106 9.534 5.637 1.00 0.00 C ATOM 126 NE2 HIS A 10 -0.603 10.628 5.500 1.00 0.00 N ATOM 0 H HIS A 10 -2.192 5.445 4.766 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.886 7.896 5.021 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.738 7.377 2.890 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.934 8.654 2.793 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.387 10.927 4.376 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.006 9.466 6.230 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.427 11.545 5.911 1.00 0.00 H new ATOM 134 N TYR A 11 -3.793 5.888 2.450 1.00 0.00 N ATOM 135 CA TYR A 11 -4.606 5.077 1.509 1.00 0.00 C ATOM 136 C TYR A 11 -5.232 3.877 2.226 1.00 0.00 C ATOM 137 O TYR A 11 -6.374 3.532 1.994 1.00 0.00 O ATOM 138 CB TYR A 11 -3.696 4.602 0.384 1.00 0.00 C ATOM 139 CG TYR A 11 -3.126 5.809 -0.378 1.00 0.00 C ATOM 140 CD1 TYR A 11 -3.799 6.343 -1.461 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.928 6.379 0.013 1.00 0.00 C ATOM 142 CE1 TYR A 11 -3.282 7.427 -2.139 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.413 7.461 -0.666 1.00 0.00 C ATOM 144 CZ TYR A 11 -2.086 7.993 -1.746 1.00 0.00 C ATOM 145 OH TYR A 11 -1.569 9.078 -2.425 1.00 0.00 O ATOM 0 H TYR A 11 -2.817 5.991 2.172 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.419 5.683 1.108 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.882 4.002 0.792 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.253 3.961 -0.299 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.736 5.909 -1.778 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.392 5.972 0.858 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.817 7.836 -2.983 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.476 7.896 -0.351 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.722 9.348 -2.013 1.00 0.00 H new ATOM 155 N SER A 12 -4.422 3.297 3.075 1.00 0.00 N ATOM 156 CA SER A 12 -4.812 2.104 3.895 1.00 0.00 C ATOM 157 C SER A 12 -5.165 0.905 2.996 1.00 0.00 C ATOM 158 O SER A 12 -6.251 0.808 2.458 1.00 0.00 O ATOM 159 CB SER A 12 -6.021 2.484 4.795 1.00 0.00 C ATOM 160 OG SER A 12 -6.241 1.329 5.591 1.00 0.00 O ATOM 0 H SER A 12 -3.467 3.614 3.241 1.00 0.00 H new ATOM 0 HA SER A 12 -3.968 1.809 4.518 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.800 3.356 5.411 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.900 2.730 4.198 1.00 0.00 H new ATOM 0 HG SER A 12 -6.996 1.487 6.196 1.00 0.00 H new ATOM 166 N CYS A 13 -4.204 0.027 2.876 1.00 0.00 N ATOM 167 CA CYS A 13 -4.341 -1.208 2.048 1.00 0.00 C ATOM 168 C CYS A 13 -4.723 -2.430 2.888 1.00 0.00 C ATOM 169 O CYS A 13 -5.288 -3.389 2.401 1.00 0.00 O ATOM 170 CB CYS A 13 -3.010 -1.448 1.340 1.00 0.00 C ATOM 171 SG CYS A 13 -2.700 -0.499 -0.171 1.00 0.00 S ATOM 0 H CYS A 13 -3.298 0.119 3.335 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.146 -1.064 1.327 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.207 -1.233 2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.943 -2.508 1.094 1.00 0.00 H new HETATM 176 N NH2 A 14 -4.428 -2.442 4.156 1.00 0.00 N TER 179 NH2 A 14