USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 71 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 Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.738) USER MOD ----------------------------------------------------------------- ATOM 37 N ASN A 3 -4.935 1.046 1.763 1.00 99.99 N ATOM 38 CA ASN A 3 -4.106 2.223 1.807 1.00 99.99 C ATOM 39 C ASN A 3 -2.751 1.808 2.379 1.00 99.99 C ATOM 40 O ASN A 3 -1.764 2.295 1.821 1.00 99.99 O ATOM 41 CB ASN A 3 -4.738 3.427 2.587 1.00 99.99 C ATOM 42 CG ASN A 3 -6.010 3.955 1.887 1.00 99.99 C ATOM 43 OD1 ASN A 3 -7.135 3.566 2.234 1.00 99.99 O ATOM 44 ND2 ASN A 3 -5.808 4.862 0.883 1.00 99.99 N ATOM 0 HA ASN A 3 -3.995 2.609 0.794 1.00 99.99 H new ATOM 0 HB2 ASN A 3 -4.984 3.115 3.602 1.00 99.99 H new ATOM 0 HB3 ASN A 3 -4.007 4.231 2.669 1.00 99.99 H new ATOM 0 HD21 ASN A 3 -6.605 5.252 0.380 1.00 99.99 H new ATOM 0 HD22 ASN A 3 -4.860 5.148 0.637 1.00 99.99 H new ATOM 51 N PRO A 4 -2.600 0.908 3.424 1.00 99.99 N ATOM 52 CA PRO A 4 -1.267 0.425 3.902 1.00 99.99 C ATOM 53 C PRO A 4 -0.415 -0.481 2.970 1.00 99.99 C ATOM 54 O PRO A 4 0.797 -0.511 3.215 1.00 99.99 O ATOM 55 CB PRO A 4 -1.537 -0.241 5.279 1.00 99.99 C ATOM 56 CG PRO A 4 -3.060 -0.376 5.413 1.00 99.99 C ATOM 57 CD PRO A 4 -3.594 0.737 4.516 1.00 99.99 C ATOM 0 HA PRO A 4 -0.614 1.296 3.943 1.00 99.99 H new ATOM 0 HB2 PRO A 4 -1.055 -1.217 5.338 1.00 99.99 H new ATOM 0 HB3 PRO A 4 -1.130 0.365 6.088 1.00 99.99 H new ATOM 0 HG2 PRO A 4 -3.407 -1.356 5.086 1.00 99.99 H new ATOM 0 HG3 PRO A 4 -3.385 -0.251 6.446 1.00 99.99 H new ATOM 0 HD2 PRO A 4 -4.573 0.476 4.113 1.00 99.99 H new ATOM 0 HD3 PRO A 4 -3.717 1.663 5.078 1.00 99.99 H new ATOM 65 N PHE A 5 -0.985 -1.151 1.915 1.00 99.99 N ATOM 66 CA PHE A 5 -0.207 -1.786 0.846 1.00 99.99 C ATOM 67 C PHE A 5 0.409 -0.713 -0.053 1.00 99.99 C ATOM 68 O PHE A 5 1.536 -0.892 -0.519 1.00 99.99 O ATOM 69 CB PHE A 5 -0.895 -2.967 0.062 1.00 99.99 C ATOM 70 CG PHE A 5 -2.039 -2.658 -0.899 1.00 99.99 C ATOM 71 CD1 PHE A 5 -1.809 -1.959 -2.102 1.00 99.99 C ATOM 72 CD2 PHE A 5 -3.335 -3.178 -0.682 1.00 99.99 C ATOM 73 CE1 PHE A 5 -2.838 -1.701 -3.008 1.00 99.99 C ATOM 74 CE2 PHE A 5 -4.361 -2.953 -1.608 1.00 99.99 C ATOM 75 CZ PHE A 5 -4.125 -2.186 -2.752 1.00 99.99 C ATOM 0 H PHE A 5 -1.993 -1.254 1.801 1.00 99.99 H new ATOM 0 HA PHE A 5 0.591 -2.331 1.350 1.00 99.99 H new ATOM 0 HB2 PHE A 5 -0.119 -3.479 -0.507 1.00 99.99 H new ATOM 0 HB3 PHE A 5 -1.270 -3.676 0.800 1.00 99.99 H new ATOM 0 HD1 PHE A 5 -0.811 -1.615 -2.328 1.00 99.99 H new ATOM 0 HD2 PHE A 5 -3.536 -3.755 0.208 1.00 99.99 H new ATOM 0 HE1 PHE A 5 -2.642 -1.129 -3.903 1.00 99.99 H new ATOM 0 HE2 PHE A 5 -5.340 -3.375 -1.437 1.00 99.99 H new ATOM 0 HZ PHE A 5 -4.933 -1.969 -3.435 1.00 99.99 H new ATOM 85 N LYS A 6 -0.350 0.385 -0.348 1.00 99.99 N ATOM 86 CA LYS A 6 0.019 1.522 -1.170 1.00 99.99 C ATOM 87 C LYS A 6 1.183 2.291 -0.528 1.00 99.99 C ATOM 88 O LYS A 6 2.022 2.806 -1.271 1.00 99.99 O ATOM 89 CB LYS A 6 -1.234 2.420 -1.458 1.00 99.99 C ATOM 90 CG LYS A 6 -1.120 3.471 -2.590 1.00 99.99 C ATOM 91 CD LYS A 6 -2.419 4.276 -2.823 1.00 99.99 C ATOM 92 CE LYS A 6 -2.312 5.315 -3.950 1.00 99.99 C ATOM 93 NZ LYS A 6 -3.606 6.017 -4.134 1.00 99.99 N ATOM 0 H LYS A 6 -1.296 0.481 0.020 1.00 99.99 H new ATOM 0 HA LYS A 6 0.376 1.172 -2.138 1.00 99.99 H new ATOM 0 HB2 LYS A 6 -2.071 1.763 -1.693 1.00 99.99 H new ATOM 0 HB3 LYS A 6 -1.490 2.945 -0.537 1.00 99.99 H new ATOM 0 HG2 LYS A 6 -0.312 4.163 -2.352 1.00 99.99 H new ATOM 0 HG3 LYS A 6 -0.845 2.966 -3.516 1.00 99.99 H new ATOM 0 HD2 LYS A 6 -3.228 3.583 -3.056 1.00 99.99 H new ATOM 0 HD3 LYS A 6 -2.691 4.784 -1.898 1.00 99.99 H new ATOM 0 HE2 LYS A 6 -1.530 6.037 -3.714 1.00 99.99 H new ATOM 0 HE3 LYS A 6 -2.023 4.824 -4.879 1.00 99.99 H new ATOM 0 HZ1 LYS A 6 -3.516 6.716 -4.899 1.00 99.99 H new ATOM 0 HZ2 LYS A 6 -4.344 5.326 -4.380 1.00 99.99 H new ATOM 0 HZ3 LYS A 6 -3.866 6.502 -3.252 1.00 99.99 H new ATOM 107 N GLU A 7 1.233 2.390 0.840 1.00 99.99 N ATOM 108 CA GLU A 7 2.225 3.104 1.626 1.00 99.99 C ATOM 109 C GLU A 7 3.560 2.390 1.509 1.00 99.99 C ATOM 110 O GLU A 7 4.566 3.062 1.265 1.00 99.99 O ATOM 111 CB GLU A 7 1.815 3.295 3.127 1.00 99.99 C ATOM 112 CG GLU A 7 0.666 4.310 3.366 1.00 99.99 C ATOM 113 CD GLU A 7 0.323 4.415 4.852 1.00 99.99 C ATOM 114 OE1 GLU A 7 1.144 4.980 5.622 1.00 99.99 O ATOM 115 OE2 GLU A 7 -0.780 3.935 5.229 1.00 99.99 O ATOM 0 H GLU A 7 0.532 1.940 1.429 1.00 99.99 H new ATOM 0 HA GLU A 7 2.303 4.112 1.218 1.00 99.99 H new ATOM 0 HB2 GLU A 7 1.517 2.328 3.533 1.00 99.99 H new ATOM 0 HB3 GLU A 7 2.690 3.620 3.689 1.00 99.99 H new ATOM 0 HG2 GLU A 7 0.958 5.290 2.987 1.00 99.99 H new ATOM 0 HG3 GLU A 7 -0.217 4.002 2.807 1.00 99.99 H new ATOM 122 N LEU A 8 3.585 1.030 1.687 1.00 99.99 N ATOM 123 CA LEU A 8 4.777 0.189 1.616 1.00 99.99 C ATOM 124 C LEU A 8 5.362 0.176 0.204 1.00 99.99 C ATOM 125 O LEU A 8 6.589 0.188 0.063 1.00 99.99 O ATOM 126 CB LEU A 8 4.616 -1.233 2.277 1.00 99.99 C ATOM 127 CG LEU A 8 3.582 -2.273 1.709 1.00 99.99 C ATOM 128 CD1 LEU A 8 4.088 -3.086 0.495 1.00 99.99 C ATOM 129 CD2 LEU A 8 3.060 -3.228 2.813 1.00 99.99 C ATOM 0 H LEU A 8 2.740 0.496 1.889 1.00 99.99 H new ATOM 0 HA LEU A 8 5.526 0.657 2.254 1.00 99.99 H new ATOM 0 HB2 LEU A 8 5.596 -1.710 2.253 1.00 99.99 H new ATOM 0 HB3 LEU A 8 4.365 -1.072 3.326 1.00 99.99 H new ATOM 0 HG LEU A 8 2.757 -1.662 1.342 1.00 99.99 H new ATOM 0 HD11 LEU A 8 3.310 -3.777 0.170 1.00 99.99 H new ATOM 0 HD12 LEU A 8 4.333 -2.407 -0.321 1.00 99.99 H new ATOM 0 HD13 LEU A 8 4.978 -3.648 0.779 1.00 99.99 H new ATOM 0 HD21 LEU A 8 2.348 -3.931 2.380 1.00 99.99 H new ATOM 0 HD22 LEU A 8 3.897 -3.778 3.244 1.00 99.99 H new ATOM 0 HD23 LEU A 8 2.567 -2.648 3.593 1.00 99.99 H new ATOM 141 N LYS A 9 4.486 0.157 -0.845 1.00 99.99 N ATOM 142 CA LYS A 9 4.784 0.188 -2.269 1.00 99.99 C ATOM 143 C LYS A 9 5.445 1.521 -2.621 1.00 99.99 C ATOM 144 O LYS A 9 6.439 1.511 -3.354 1.00 99.99 O ATOM 145 CB LYS A 9 3.498 -0.110 -3.127 1.00 99.99 C ATOM 146 CG LYS A 9 3.694 -0.343 -4.652 1.00 99.99 C ATOM 147 CD LYS A 9 2.411 -0.635 -5.476 1.00 99.99 C ATOM 148 CE LYS A 9 1.839 -2.073 -5.423 1.00 99.99 C ATOM 149 NZ LYS A 9 1.155 -2.375 -4.141 1.00 99.99 N ATOM 0 H LYS A 9 3.480 0.116 -0.679 1.00 99.99 H new ATOM 0 HA LYS A 9 5.491 -0.605 -2.513 1.00 99.99 H new ATOM 0 HB2 LYS A 9 3.013 -0.993 -2.711 1.00 99.99 H new ATOM 0 HB3 LYS A 9 2.807 0.724 -3.000 1.00 99.99 H new ATOM 0 HG2 LYS A 9 4.177 0.539 -5.073 1.00 99.99 H new ATOM 0 HG3 LYS A 9 4.382 -1.178 -4.784 1.00 99.99 H new ATOM 0 HD2 LYS A 9 1.632 0.049 -5.140 1.00 99.99 H new ATOM 0 HD3 LYS A 9 2.619 -0.394 -6.519 1.00 99.99 H new ATOM 0 HE2 LYS A 9 1.136 -2.210 -6.245 1.00 99.99 H new ATOM 0 HE3 LYS A 9 2.649 -2.787 -5.574 1.00 99.99 H new ATOM 0 HZ1 LYS A 9 0.454 -3.129 -4.291 1.00 99.99 H new ATOM 0 HZ2 LYS A 9 1.856 -2.688 -3.439 1.00 99.99 H new ATOM 0 HZ3 LYS A 9 0.675 -1.520 -3.794 1.00 99.99 H new ATOM 163 N GLY A 10 4.885 2.658 -2.106 1.00 99.99 N ATOM 164 CA GLY A 10 5.304 4.026 -2.318 1.00 99.99 C ATOM 165 C GLY A 10 6.693 4.271 -1.783 1.00 99.99 C ATOM 166 O GLY A 10 7.502 4.905 -2.468 1.00 99.99 O ATOM 0 H GLY A 10 4.072 2.607 -1.492 1.00 99.99 H new ATOM 0 HA2 GLY A 10 5.279 4.254 -3.384 1.00 99.99 H new ATOM 0 HA3 GLY A 10 4.601 4.702 -1.831 1.00 99.99 H new ATOM 170 N GLY A 11 6.959 3.778 -0.539 1.00 99.99 N ATOM 171 CA GLY A 11 8.188 3.900 0.216 1.00 99.99 C ATOM 172 C GLY A 11 9.320 3.180 -0.468 1.00 99.99 C ATOM 173 O GLY A 11 10.420 3.731 -0.571 1.00 99.99 O ATOM 0 H GLY A 11 6.254 3.252 -0.023 1.00 99.99 H new ATOM 0 HA2 GLY A 11 8.442 4.953 0.335 1.00 99.99 H new ATOM 0 HA3 GLY A 11 8.045 3.492 1.217 1.00 99.99 H new