USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 132 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 61 HIS : no HE2:sc= -2.95! C(o=-3!,f=-5.9!) USER MOD Single : A 67 GLN : amide:sc= 0.963 K(o=0.96,f=-0.15) USER MOD Single : A 69 HIS : no HE2:sc= -1.07 K(o=-1.1,f=-1.7) USER MOD Single : A 75 GLN : amide:sc= -1.1 K(o=-1.1,f=-2.3) USER MOD Single : A 77 HIS : no HE2:sc= -3.79! C(o=-3.8!,f=-6.8!) USER MOD Single : A 83 GLN : amide:sc= 0.446 K(o=0.45,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 5.336 -3.190 31.749 1.00 0.00 N ATOM 2 CA HIS A 61 6.215 -3.937 32.624 1.00 0.00 C ATOM 3 C HIS A 61 6.603 -3.158 33.892 1.00 0.00 C ATOM 4 O HIS A 61 5.984 -2.150 34.244 1.00 0.00 O ATOM 5 CB HIS A 61 7.391 -4.527 31.819 1.00 0.00 C ATOM 6 CG HIS A 61 8.093 -5.661 32.524 1.00 0.00 C ATOM 7 ND1 HIS A 61 9.450 -5.898 32.531 1.00 0.00 N ATOM 8 CD2 HIS A 61 7.517 -6.517 33.423 1.00 0.00 C ATOM 9 CE1 HIS A 61 9.686 -6.879 33.421 1.00 0.00 C ATOM 10 NE2 HIS A 61 8.538 -7.253 34.008 1.00 0.00 N ATOM 0 HA HIS A 61 5.671 -4.791 33.027 1.00 0.00 H new ATOM 0 HB2 HIS A 61 7.021 -4.881 30.857 1.00 0.00 H new ATOM 0 HB3 HIS A 61 8.112 -3.736 31.612 1.00 0.00 H new ATOM 0 HD1 HIS A 61 10.149 -5.417 31.964 1.00 0.00 H new ATOM 0 HD2 HIS A 61 6.462 -6.604 33.638 1.00 0.00 H new ATOM 0 HE1 HIS A 61 10.656 -7.303 33.632 1.00 0.00 H new ATOM 18 N GLY A 62 7.522 -3.726 34.679 1.00 0.00 N ATOM 19 CA GLY A 62 7.820 -3.266 36.019 1.00 0.00 C ATOM 20 C GLY A 62 8.372 -4.325 36.965 1.00 0.00 C ATOM 21 O GLY A 62 8.615 -3.965 38.106 1.00 0.00 O ATOM 0 H GLY A 62 8.082 -4.528 34.390 1.00 0.00 H new ATOM 0 HA2 GLY A 62 8.540 -2.451 35.953 1.00 0.00 H new ATOM 0 HA3 GLY A 62 6.910 -2.853 36.454 1.00 0.00 H new ATOM 25 N GLY A 63 8.515 -5.600 36.581 1.00 0.00 N ATOM 26 CA GLY A 63 9.043 -6.631 37.472 1.00 0.00 C ATOM 27 C GLY A 63 8.487 -8.006 37.124 1.00 0.00 C ATOM 28 O GLY A 63 9.252 -8.891 36.755 1.00 0.00 O ATOM 0 H GLY A 63 8.269 -5.940 35.651 1.00 0.00 H new ATOM 0 HA2 GLY A 63 10.131 -6.649 37.405 1.00 0.00 H new ATOM 0 HA3 GLY A 63 8.791 -6.386 38.504 1.00 0.00 H new ATOM 32 N GLY A 64 7.166 -8.185 37.233 1.00 0.00 N ATOM 33 CA GLY A 64 6.526 -9.476 36.965 1.00 0.00 C ATOM 34 C GLY A 64 5.188 -9.647 37.687 1.00 0.00 C ATOM 35 O GLY A 64 4.866 -10.743 38.129 1.00 0.00 O ATOM 0 H GLY A 64 6.517 -7.447 37.507 1.00 0.00 H new ATOM 0 HA2 GLY A 64 6.368 -9.580 35.892 1.00 0.00 H new ATOM 0 HA3 GLY A 64 7.200 -10.278 37.267 1.00 0.00 H new ATOM 39 N TRP A 65 4.437 -8.561 37.875 1.00 0.00 N ATOM 40 CA TRP A 65 3.273 -8.480 38.747 1.00 0.00 C ATOM 41 C TRP A 65 2.175 -7.679 38.038 1.00 0.00 C ATOM 42 O TRP A 65 2.044 -7.782 36.828 1.00 0.00 O ATOM 43 CB TRP A 65 3.756 -7.879 40.075 1.00 0.00 C ATOM 44 CG TRP A 65 4.792 -6.817 39.990 1.00 0.00 C ATOM 45 CD1 TRP A 65 4.826 -5.811 39.098 1.00 0.00 C ATOM 46 CD2 TRP A 65 5.994 -6.698 40.795 1.00 0.00 C ATOM 47 NE1 TRP A 65 6.010 -5.138 39.239 1.00 0.00 N ATOM 48 CE2 TRP A 65 6.747 -5.592 40.317 1.00 0.00 C ATOM 49 CE3 TRP A 65 6.515 -7.427 41.879 1.00 0.00 C ATOM 50 CZ2 TRP A 65 7.963 -5.215 40.910 1.00 0.00 C ATOM 51 CZ3 TRP A 65 7.740 -7.070 42.470 1.00 0.00 C ATOM 52 CH2 TRP A 65 8.461 -5.960 41.993 1.00 0.00 C ATOM 0 H TRP A 65 4.635 -7.679 37.402 1.00 0.00 H new ATOM 0 HA TRP A 65 2.825 -9.448 38.969 1.00 0.00 H new ATOM 0 HB2 TRP A 65 2.891 -7.470 40.598 1.00 0.00 H new ATOM 0 HB3 TRP A 65 4.148 -8.688 40.692 1.00 0.00 H new ATOM 0 HD1 TRP A 65 4.048 -5.573 38.388 1.00 0.00 H new ATOM 0 HE1 TRP A 65 6.314 -4.387 38.619 1.00 0.00 H new ATOM 0 HE3 TRP A 65 5.966 -8.274 42.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 8.510 -4.361 40.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 8.129 -7.650 43.294 1.00 0.00 H new ATOM 0 HH2 TRP A 65 9.395 -5.681 42.458 1.00 0.00 H new ATOM 63 N GLY A 66 1.395 -6.858 38.746 1.00 0.00 N ATOM 64 CA GLY A 66 0.217 -6.203 38.171 1.00 0.00 C ATOM 65 C GLY A 66 0.495 -5.097 37.147 1.00 0.00 C ATOM 66 O GLY A 66 -0.445 -4.602 36.536 1.00 0.00 O ATOM 0 H GLY A 66 1.560 -6.630 39.726 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -0.401 -6.964 37.695 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -0.371 -5.778 38.984 1.00 0.00 H new ATOM 70 N GLN A 67 1.754 -4.691 36.957 1.00 0.00 N ATOM 71 CA GLN A 67 2.199 -3.763 35.939 1.00 0.00 C ATOM 72 C GLN A 67 1.967 -4.369 34.533 1.00 0.00 C ATOM 73 O GLN A 67 1.120 -3.869 33.795 1.00 0.00 O ATOM 74 CB GLN A 67 3.678 -3.425 36.217 1.00 0.00 C ATOM 75 CG GLN A 67 3.943 -2.323 37.242 1.00 0.00 C ATOM 76 CD GLN A 67 3.421 -0.993 36.745 1.00 0.00 C ATOM 77 OE1 GLN A 67 2.577 -0.367 37.375 1.00 0.00 O ATOM 78 NE2 GLN A 67 3.864 -0.599 35.566 1.00 0.00 N ATOM 0 H GLN A 67 2.520 -5.023 37.543 1.00 0.00 H new ATOM 0 HA GLN A 67 1.627 -2.836 35.967 1.00 0.00 H new ATOM 0 HB2 GLN A 67 4.178 -4.333 36.555 1.00 0.00 H new ATOM 0 HB3 GLN A 67 4.145 -3.135 35.276 1.00 0.00 H new ATOM 0 HG2 GLN A 67 3.464 -2.577 38.188 1.00 0.00 H new ATOM 0 HG3 GLN A 67 5.013 -2.250 37.436 1.00 0.00 H new ATOM 0 HE21 GLN A 67 4.568 -1.151 35.075 1.00 0.00 H new ATOM 0 HE22 GLN A 67 3.503 0.257 35.145 1.00 0.00 H new ATOM 87 N PRO A 68 2.705 -5.420 34.120 1.00 0.00 N ATOM 88 CA PRO A 68 2.555 -6.049 32.812 1.00 0.00 C ATOM 89 C PRO A 68 1.165 -6.685 32.680 1.00 0.00 C ATOM 90 O PRO A 68 0.942 -7.743 33.257 1.00 0.00 O ATOM 91 CB PRO A 68 3.685 -7.098 32.743 1.00 0.00 C ATOM 92 CG PRO A 68 3.965 -7.436 34.205 1.00 0.00 C ATOM 93 CD PRO A 68 3.767 -6.087 34.856 1.00 0.00 C ATOM 0 HA PRO A 68 2.631 -5.337 31.990 1.00 0.00 H new ATOM 0 HB2 PRO A 68 3.377 -7.980 32.181 1.00 0.00 H new ATOM 0 HB3 PRO A 68 4.571 -6.699 32.249 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.277 -8.186 34.594 1.00 0.00 H new ATOM 0 HG3 PRO A 68 4.974 -7.821 34.353 1.00 0.00 H new ATOM 0 HD2 PRO A 68 3.498 -6.200 35.906 1.00 0.00 H new ATOM 0 HD3 PRO A 68 4.687 -5.503 34.823 1.00 0.00 H new ATOM 101 N HIS A 69 0.242 -6.079 31.914 1.00 0.00 N ATOM 102 CA HIS A 69 -1.089 -6.619 31.667 1.00 0.00 C ATOM 103 C HIS A 69 -1.795 -7.124 32.921 1.00 0.00 C ATOM 104 O HIS A 69 -2.225 -8.266 33.047 1.00 0.00 O ATOM 105 CB HIS A 69 -1.043 -7.604 30.505 1.00 0.00 C ATOM 106 CG HIS A 69 -2.393 -8.064 30.009 1.00 0.00 C ATOM 107 ND1 HIS A 69 -2.623 -9.139 29.176 1.00 0.00 N ATOM 108 CD2 HIS A 69 -3.610 -7.538 30.350 1.00 0.00 C ATOM 109 CE1 HIS A 69 -3.953 -9.250 29.019 1.00 0.00 C ATOM 110 NE2 HIS A 69 -4.587 -8.293 29.710 1.00 0.00 N ATOM 0 H HIS A 69 0.410 -5.188 31.446 1.00 0.00 H new ATOM 0 HA HIS A 69 -1.738 -5.800 31.358 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.506 -7.142 29.677 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.467 -8.478 30.811 1.00 0.00 H new ATOM 0 HD1 HIS A 69 -1.914 -9.740 28.756 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.780 -6.691 30.998 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -4.442 -10.004 28.420 1.00 0.00 H new ATOM 118 N GLY A 70 -2.039 -6.148 33.776 1.00 0.00 N ATOM 119 CA GLY A 70 -2.799 -6.224 35.016 1.00 0.00 C ATOM 120 C GLY A 70 -4.280 -6.576 34.894 1.00 0.00 C ATOM 121 O GLY A 70 -5.029 -6.150 35.765 1.00 0.00 O ATOM 0 H GLY A 70 -1.684 -5.206 33.611 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -2.325 -6.965 35.660 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -2.719 -5.263 35.523 1.00 0.00 H new ATOM 125 N GLY A 71 -4.732 -7.260 33.840 1.00 0.00 N ATOM 126 CA GLY A 71 -6.086 -7.803 33.734 1.00 0.00 C ATOM 127 C GLY A 71 -6.856 -7.361 32.491 1.00 0.00 C ATOM 128 O GLY A 71 -7.815 -8.037 32.136 1.00 0.00 O ATOM 0 H GLY A 71 -4.155 -7.455 33.022 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.028 -8.891 33.741 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -6.651 -7.509 34.618 1.00 0.00 H new ATOM 132 N GLY A 72 -6.424 -6.294 31.803 1.00 0.00 N ATOM 133 CA GLY A 72 -6.882 -6.029 30.428 1.00 0.00 C ATOM 134 C GLY A 72 -7.332 -4.605 30.137 1.00 0.00 C ATOM 135 O GLY A 72 -7.963 -4.372 29.112 1.00 0.00 O ATOM 0 H GLY A 72 -5.766 -5.607 32.169 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -6.073 -6.280 29.742 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -7.709 -6.703 30.206 1.00 0.00 H new ATOM 139 N TRP A 73 -7.040 -3.662 31.030 1.00 0.00 N ATOM 140 CA TRP A 73 -7.703 -2.358 31.070 1.00 0.00 C ATOM 141 C TRP A 73 -6.661 -1.246 31.019 1.00 0.00 C ATOM 142 O TRP A 73 -6.107 -1.000 29.958 1.00 0.00 O ATOM 143 CB TRP A 73 -8.622 -2.326 32.304 1.00 0.00 C ATOM 144 CG TRP A 73 -8.175 -3.170 33.446 1.00 0.00 C ATOM 145 CD1 TRP A 73 -6.941 -3.180 33.980 1.00 0.00 C ATOM 146 CD2 TRP A 73 -8.902 -4.250 34.096 1.00 0.00 C ATOM 147 NE1 TRP A 73 -6.840 -4.228 34.844 1.00 0.00 N ATOM 148 CE2 TRP A 73 -8.031 -4.896 35.013 1.00 0.00 C ATOM 149 CE3 TRP A 73 -10.208 -4.757 33.978 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -8.441 -5.981 35.802 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -10.636 -5.850 34.754 1.00 0.00 C ATOM 152 CH2 TRP A 73 -9.756 -6.459 35.668 1.00 0.00 C ATOM 0 H TRP A 73 -6.331 -3.781 31.753 1.00 0.00 H new ATOM 0 HA TRP A 73 -8.337 -2.192 30.199 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -8.709 -1.295 32.647 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -9.619 -2.647 32.003 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -6.156 -2.471 33.759 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -5.974 -4.490 35.315 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -10.894 -4.300 33.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -7.758 -6.441 36.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -11.644 -6.223 34.648 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -10.091 -7.293 36.266 1.00 0.00 H new ATOM 163 N GLY A 74 -6.350 -0.610 32.153 1.00 0.00 N ATOM 164 CA GLY A 74 -5.370 0.471 32.211 1.00 0.00 C ATOM 165 C GLY A 74 -3.937 -0.028 32.396 1.00 0.00 C ATOM 166 O GLY A 74 -2.994 0.582 31.901 1.00 0.00 O ATOM 0 H GLY A 74 -6.772 -0.833 33.054 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -5.429 1.056 31.293 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -5.624 1.140 33.033 1.00 0.00 H new ATOM 170 N GLN A 75 -3.748 -1.145 33.102 1.00 0.00 N ATOM 171 CA GLN A 75 -2.418 -1.675 33.389 1.00 0.00 C ATOM 172 C GLN A 75 -1.657 -2.008 32.103 1.00 0.00 C ATOM 173 O GLN A 75 -0.495 -1.643 31.991 1.00 0.00 O ATOM 174 CB GLN A 75 -2.499 -2.877 34.335 1.00 0.00 C ATOM 175 CG GLN A 75 -2.697 -2.471 35.800 1.00 0.00 C ATOM 176 CD GLN A 75 -3.939 -1.626 35.996 1.00 0.00 C ATOM 177 OE1 GLN A 75 -5.041 -2.145 36.048 1.00 0.00 O ATOM 178 NE2 GLN A 75 -3.842 -0.313 35.965 1.00 0.00 N ATOM 0 H GLN A 75 -4.510 -1.703 33.488 1.00 0.00 H new ATOM 0 HA GLN A 75 -1.850 -0.897 33.899 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.323 -3.520 34.027 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -1.585 -3.465 34.246 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.768 -3.367 36.417 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -1.824 -1.916 36.143 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.924 0.130 35.921 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -4.685 0.261 35.985 1.00 0.00 H new ATOM 187 N PRO A 76 -2.272 -2.646 31.095 1.00 0.00 N ATOM 188 CA PRO A 76 -1.682 -2.796 29.781 1.00 0.00 C ATOM 189 C PRO A 76 -1.797 -1.494 28.951 1.00 0.00 C ATOM 190 O PRO A 76 -2.056 -1.563 27.752 1.00 0.00 O ATOM 191 CB PRO A 76 -2.426 -4.001 29.200 1.00 0.00 C ATOM 192 CG PRO A 76 -3.834 -3.921 29.795 1.00 0.00 C ATOM 193 CD PRO A 76 -3.648 -3.100 31.056 1.00 0.00 C ATOM 0 HA PRO A 76 -0.606 -2.971 29.790 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -2.455 -3.960 28.111 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -1.935 -4.936 29.471 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -4.532 -3.445 29.107 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -4.231 -4.911 30.017 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -4.330 -2.250 31.062 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -3.877 -3.698 31.938 1.00 0.00 H new ATOM 201 N HIS A 77 -1.556 -0.312 29.547 1.00 0.00 N ATOM 202 CA HIS A 77 -1.495 0.996 28.905 1.00 0.00 C ATOM 203 C HIS A 77 -2.881 1.627 28.717 1.00 0.00 C ATOM 204 O HIS A 77 -3.882 1.142 29.230 1.00 0.00 O ATOM 205 CB HIS A 77 -0.591 0.994 27.651 1.00 0.00 C ATOM 206 CG HIS A 77 -0.100 2.355 27.224 1.00 0.00 C ATOM 207 ND1 HIS A 77 0.182 2.756 25.936 1.00 0.00 N ATOM 208 CD2 HIS A 77 0.013 3.453 28.029 1.00 0.00 C ATOM 209 CE1 HIS A 77 0.454 4.073 25.968 1.00 0.00 C ATOM 210 NE2 HIS A 77 0.327 4.535 27.222 1.00 0.00 N ATOM 0 H HIS A 77 -1.390 -0.251 30.551 1.00 0.00 H new ATOM 0 HA HIS A 77 -0.992 1.675 29.593 1.00 0.00 H new ATOM 0 HB2 HIS A 77 0.271 0.356 27.843 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -1.142 0.546 26.824 1.00 0.00 H new ATOM 0 HD1 HIS A 77 0.184 2.161 25.107 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -0.119 3.474 29.101 1.00 0.00 H new ATOM 0 HE1 HIS A 77 0.733 4.670 25.112 1.00 0.00 H new ATOM 218 N GLY A 78 -2.921 2.821 28.120 1.00 0.00 N ATOM 219 CA GLY A 78 -4.050 3.718 28.287 1.00 0.00 C ATOM 220 C GLY A 78 -3.782 5.181 27.962 1.00 0.00 C ATOM 221 O GLY A 78 -4.681 5.977 28.203 1.00 0.00 O ATOM 0 H GLY A 78 -2.181 3.182 27.518 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.866 3.368 27.655 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -4.395 3.651 29.319 1.00 0.00 H new ATOM 225 N GLY A 79 -2.582 5.584 27.525 1.00 0.00 N ATOM 226 CA GLY A 79 -2.298 6.956 27.105 1.00 0.00 C ATOM 227 C GLY A 79 -0.851 7.348 27.380 1.00 0.00 C ATOM 228 O GLY A 79 -0.127 7.659 26.440 1.00 0.00 O ATOM 0 H GLY A 79 -1.778 4.961 27.454 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -2.506 7.060 26.040 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -2.965 7.641 27.628 1.00 0.00 H new ATOM 232 N GLY A 80 -0.427 7.303 28.650 1.00 0.00 N ATOM 233 CA GLY A 80 0.967 7.575 29.021 1.00 0.00 C ATOM 234 C GLY A 80 1.154 7.983 30.483 1.00 0.00 C ATOM 235 O GLY A 80 2.037 8.776 30.789 1.00 0.00 O ATOM 0 H GLY A 80 -1.032 7.080 29.440 1.00 0.00 H new ATOM 0 HA2 GLY A 80 1.565 6.685 28.824 1.00 0.00 H new ATOM 0 HA3 GLY A 80 1.354 8.368 28.381 1.00 0.00 H new ATOM 239 N TRP A 81 0.276 7.522 31.377 1.00 0.00 N ATOM 240 CA TRP A 81 0.030 8.131 32.684 1.00 0.00 C ATOM 241 C TRP A 81 -0.117 7.054 33.774 1.00 0.00 C ATOM 242 O TRP A 81 0.716 6.158 33.832 1.00 0.00 O ATOM 243 CB TRP A 81 -1.173 9.072 32.502 1.00 0.00 C ATOM 244 CG TRP A 81 -2.246 8.633 31.572 1.00 0.00 C ATOM 245 CD1 TRP A 81 -2.654 7.366 31.383 1.00 0.00 C ATOM 246 CD2 TRP A 81 -3.009 9.458 30.647 1.00 0.00 C ATOM 247 NE1 TRP A 81 -3.617 7.361 30.413 1.00 0.00 N ATOM 248 CE2 TRP A 81 -3.919 8.622 29.950 1.00 0.00 C ATOM 249 CE3 TRP A 81 -3.009 10.824 30.316 1.00 0.00 C ATOM 250 CZ2 TRP A 81 -4.817 9.116 28.993 1.00 0.00 C ATOM 251 CZ3 TRP A 81 -3.902 11.339 29.357 1.00 0.00 C ATOM 252 CH2 TRP A 81 -4.810 10.490 28.701 1.00 0.00 C ATOM 0 H TRP A 81 -0.297 6.695 31.207 1.00 0.00 H new ATOM 0 HA TRP A 81 0.869 8.727 33.043 1.00 0.00 H new ATOM 0 HB2 TRP A 81 -1.622 9.239 33.481 1.00 0.00 H new ATOM 0 HB3 TRP A 81 -0.799 10.035 32.155 1.00 0.00 H new ATOM 0 HD1 TRP A 81 -2.283 6.499 31.909 1.00 0.00 H new ATOM 0 HE1 TRP A 81 -4.065 6.512 30.068 1.00 0.00 H new ATOM 0 HE3 TRP A 81 -2.313 11.489 30.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 -5.503 8.451 28.489 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 -3.889 12.393 29.124 1.00 0.00 H new ATOM 0 HH2 TRP A 81 -5.500 10.893 27.975 1.00 0.00 H new ATOM 263 N GLY A 82 -1.153 7.104 34.625 1.00 0.00 N ATOM 264 CA GLY A 82 -1.294 6.222 35.790 1.00 0.00 C ATOM 265 C GLY A 82 -1.994 4.896 35.486 1.00 0.00 C ATOM 266 O GLY A 82 -1.974 3.987 36.304 1.00 0.00 O ATOM 0 H GLY A 82 -1.923 7.765 34.521 1.00 0.00 H new ATOM 0 HA2 GLY A 82 -0.304 6.014 36.197 1.00 0.00 H new ATOM 0 HA3 GLY A 82 -1.853 6.747 36.565 1.00 0.00 H new ATOM 270 N GLN A 83 -2.585 4.770 34.296 1.00 0.00 N ATOM 271 CA GLN A 83 -3.079 3.514 33.737 1.00 0.00 C ATOM 272 C GLN A 83 -1.923 2.497 33.727 1.00 0.00 C ATOM 273 O GLN A 83 -2.003 1.507 34.459 1.00 0.00 O ATOM 274 CB GLN A 83 -3.760 3.783 32.369 1.00 0.00 C ATOM 275 CG GLN A 83 -5.212 4.270 32.458 1.00 0.00 C ATOM 276 CD GLN A 83 -5.369 5.413 33.447 1.00 0.00 C ATOM 277 OE1 GLN A 83 -5.761 5.226 34.586 1.00 0.00 O ATOM 278 NE2 GLN A 83 -4.954 6.610 33.077 1.00 0.00 N ATOM 0 H GLN A 83 -2.737 5.566 33.677 1.00 0.00 H new ATOM 0 HA GLN A 83 -3.863 3.065 34.347 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -3.175 4.526 31.828 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -3.734 2.866 31.780 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -5.547 4.594 31.473 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -5.855 3.442 32.756 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -4.626 6.764 32.123 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -4.961 7.381 33.745 1.00 0.00 H new ATOM 287 N PRO A 84 -0.848 2.726 32.948 1.00 0.00 N ATOM 288 CA PRO A 84 0.244 1.770 32.824 1.00 0.00 C ATOM 289 C PRO A 84 1.125 1.649 34.068 1.00 0.00 C ATOM 290 O PRO A 84 1.855 0.663 34.153 1.00 0.00 O ATOM 291 CB PRO A 84 1.093 2.256 31.642 1.00 0.00 C ATOM 292 CG PRO A 84 0.806 3.753 31.593 1.00 0.00 C ATOM 293 CD PRO A 84 -0.630 3.868 32.076 1.00 0.00 C ATOM 0 HA PRO A 84 -0.179 0.775 32.681 1.00 0.00 H new ATOM 0 HB2 PRO A 84 2.153 2.055 31.799 1.00 0.00 H new ATOM 0 HB3 PRO A 84 0.809 1.762 30.713 1.00 0.00 H new ATOM 0 HG2 PRO A 84 1.489 4.311 32.234 1.00 0.00 H new ATOM 0 HG3 PRO A 84 0.921 4.149 30.584 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -0.789 4.804 32.611 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -1.326 3.858 31.238 1.00 0.00 H new TER 301 PRO A 84