#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r3k s ALA 23 N 0.00 3.68 0.09 -0.43 0.00 -1.26 -4.94 121.76 118.90 1r3k s ALA 23 Ca 0.00 -0.99 -0.30 0.00 0.00 0.00 0.00 51.96 50.67 1r3k s ALA 23 Cb 0.00 -2.22 -0.13 0.00 0.00 0.00 0.00 23.12 20.77 1r3k s ALA 23 CO 0.00 -0.43 1.48 1.25 0.00 0.00 0.00 175.76 178.06 1r3k h LEU 24 N 0.32 -1.36 -0.87 0.00 5.85 -2.05 -0.27 115.31 116.93 1r3k h LEU 24 Ca -0.46 0.14 0.22 0.00 0.84 0.00 0.00 57.88 58.62 1r3k h LEU 24 Cb 1.25 0.50 -0.13 0.00 0.37 0.00 0.00 40.66 42.65 1r3k h LEU 24 CO 0.58 -0.50 0.31 1.12 -0.34 0.00 0.00 178.44 179.61 1r3k h HIS 25 N -0.69 0.50 0.00 1.25 2.07 -1.96 0.24 115.15 116.57 1r3k h HIS 25 Ca -0.01 0.04 -0.10 0.00 -2.85 0.00 0.00 60.37 57.45 1r3k h HIS 25 Cb 0.68 -0.08 -0.01 0.00 2.57 0.00 0.00 27.41 30.56 1r3k h HIS 25 CO -0.40 -0.11 -0.48 -1.49 -3.07 0.00 0.00 177.93 172.37 1r3k h TRP 26 N 0.32 0.00 0.13 6.12 -0.00 -1.82 -2.70 115.95 118.00 1r3k h TRP 26 Ca 0.54 0.00 -0.01 0.00 -0.00 0.00 0.00 58.89 59.42 1r3k h TRP 26 Cb 1.04 0.00 0.00 0.00 -0.00 0.00 0.00 29.16 30.20 1r3k h TRP 26 CO -0.19 0.48 -0.06 0.00 -0.00 0.00 0.00 178.44 178.66 1r3k h ARG 27 N 0.00 -0.17 -0.88 0.49 3.08 0.11 -3.18 114.38 113.83 1r3k h ARG 27 Ca -0.00 0.01 0.17 0.00 0.07 0.00 0.00 59.98 60.22 1r3k h ARG 27 Cb 1.09 0.04 -0.10 0.00 0.08 0.00 0.00 29.97 31.08 1r3k h ARG 27 CO 0.06 0.29 0.45 0.00 -1.07 0.00 0.00 179.97 179.71 1r3k h ALA 28 N -0.23 1.36 0.05 0.04 0.00 -0.78 -0.18 119.26 119.52 1r3k h ALA 28 Ca -0.02 0.10 0.02 0.00 0.00 0.00 0.00 54.91 55.01 1r3k h ALA 28 Cb 0.54 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.29 1r3k h ALA 28 CO 0.03 -0.13 -0.48 0.00 0.00 0.00 0.00 179.25 178.67 1r3k h ALA 29 N 1.60 -0.85 -0.33 0.00 0.00 -1.52 1.02 119.26 119.18 1r3k h ALA 29 Ca 0.50 -0.08 0.04 0.00 0.00 0.00 0.00 54.91 55.37 1r3k h ALA 29 Cb 0.76 0.84 -0.04 0.00 0.00 0.00 0.00 17.79 19.36 1r3k h ALA 29 CO -0.40 -1.05 0.10 0.78 0.00 0.00 0.00 179.25 178.69 1r3k h GLY 30 N -0.67 0.41 0.26 0.00 0.00 -1.34 0.11 103.07 101.84 1r3k h GLY 30 Ca 0.02 -0.06 0.10 0.00 0.00 0.00 0.00 47.33 47.39 1r3k h GLY 30 CO -0.31 0.02 0.09 0.00 0.00 0.00 0.00 176.54 176.34 1r3k h ALA 31 N 1.22 0.60 -0.03 3.60 0.00 -0.18 0.59 119.26 125.07 1r3k h ALA 31 Ca 0.15 0.12 -0.04 0.00 0.00 0.00 0.00 54.91 55.14 1r3k h ALA 31 Cb 0.13 0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 1r3k h ALA 31 CO -0.16 -0.32 -0.17 0.00 0.00 0.00 0.00 179.25 178.60 1r3k h ALA 32 N 1.43 1.67 -0.07 0.00 0.00 0.19 0.56 119.26 123.04 1r3k h ALA 32 Ca 0.28 -0.17 -0.07 0.00 0.00 0.00 0.00 54.91 54.94 1r3k h ALA 32 Cb 0.39 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.15 1r3k h ALA 32 CO -0.37 0.24 -0.24 1.15 0.00 0.00 0.00 179.25 180.03 1r3k h THR 33 N 0.04 1.43 0.00 0.00 2.02 0.23 0.43 112.91 117.06 1r3k h THR 33 Ca 0.01 -1.63 -0.07 0.00 0.77 0.00 0.00 66.41 65.48 1r3k h THR 33 Cb 0.32 2.30 -0.01 0.00 -1.74 0.00 0.00 68.15 69.02 1r3k h THR 33 CO 0.02 0.46 -0.35 0.58 0.37 0.00 0.00 175.52 176.60 1r3k h VAL 34 N -0.21 0.97 0.20 3.16 2.07 0.38 -1.74 116.25 121.07 1r3k h VAL 34 Ca -0.01 -1.35 -0.32 0.00 0.82 0.00 0.00 66.70 65.84 1r3k h VAL 34 Cb 0.87 1.79 0.02 0.00 -1.52 0.00 0.00 31.29 32.46 1r3k h VAL 34 CO 0.05 0.35 -1.41 0.25 0.02 0.00 0.00 177.57 176.82 1r3k h LEU 35 N 0.00 0.67 -0.40 2.57 5.85 0.19 -2.80 115.31 121.39 1r3k h LEU 35 Ca -0.00 -0.73 -0.01 0.00 0.84 0.00 0.00 57.88 57.98 1r3k h LEU 35 Cb 0.77 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 41.56 1r3k h LEU 35 CO 0.05 1.58 0.23 0.25 -0.34 0.00 0.00 178.44 180.20 1r3k h LEU 36 N 0.12 0.50 0.06 2.25 5.85 0.11 0.71 115.31 124.89 1r3k h LEU 36 Ca -0.22 -0.08 -0.00 0.00 0.84 0.00 0.00 57.88 58.42 1r3k h LEU 36 Cb 2.09 -0.13 -0.00 0.00 0.37 0.00 0.00 40.66 43.00 1r3k h LEU 36 CO 0.24 0.44 -0.03 0.58 -0.34 0.00 0.00 178.44 179.33 1r3k h VAL 37 N 0.52 0.94 -0.64 1.05 2.07 -1.40 0.44 116.25 119.23 1r3k h VAL 37 Ca 0.14 0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.74 1r3k h VAL 37 Cb 0.04 0.94 -0.06 0.00 -1.52 0.00 0.00 31.29 30.69 1r3k h VAL 37 CO -0.02 0.00 0.30 0.40 0.02 0.00 0.00 177.57 178.27 1r3k h ILE 38 N -0.08 0.87 -0.53 4.57 2.04 -1.23 0.22 117.51 123.37 1r3k h ILE 38 Ca -0.01 -0.19 -0.09 0.00 1.00 0.00 0.00 64.86 65.58 1r3k h ILE 38 Cb 0.06 0.28 -0.02 0.00 -0.74 0.00 0.00 36.82 36.40 1r3k h ILE 38 CO 0.01 0.10 -0.03 0.58 0.00 0.00 0.00 178.15 178.81 1r3k h VAL 39 N 0.54 1.26 -0.04 1.67 2.07 -0.40 0.77 116.25 122.12 1r3k h VAL 39 Ca 0.31 -1.12 0.01 0.00 0.82 0.00 0.00 66.70 66.71 1r3k h VAL 39 Cb 0.30 0.88 -0.01 0.00 -1.52 0.00 0.00 31.29 30.94 1r3k h VAL 39 CO -0.24 0.40 -0.01 -0.07 0.02 0.00 0.00 177.57 177.67 1r3k h LEU 40 N 0.84 -0.03 0.33 2.57 3.38 0.11 0.55 115.31 123.06 1r3k h LEU 40 Ca 0.15 0.01 -0.02 0.00 0.09 0.00 0.00 57.88 58.12 1r3k h LEU 40 Cb 0.54 0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.32 1r3k h LEU 40 CO 0.03 -0.01 -0.16 -0.07 0.09 0.00 0.00 178.44 178.32 1r3k h LEU 41 N 0.00 -0.38 -1.25 1.67 3.38 -0.81 -0.83 115.31 117.08 1r3k h LEU 41 Ca 0.02 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 57.89 1r3k h LEU 41 Cb 0.03 0.10 -0.03 0.00 0.09 0.00 0.00 40.66 40.85 1r3k h LEU 41 CO -0.04 -0.14 0.34 0.00 0.09 0.00 0.00 178.44 178.69 1r3k h ALA 42 N -0.01 1.43 0.02 1.53 0.00 -0.80 -2.14 119.26 119.30 1r3k h ALA 42 Ca -0.05 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 54.77 1r3k h ALA 42 Cb 0.45 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 17.98 1r3k h ALA 42 CO 0.08 0.47 -0.01 0.78 0.00 0.00 0.00 179.25 180.57 1r3k h GLY 43 N 0.92 -0.03 1.58 0.00 0.00 0.28 0.26 103.07 106.09 1r3k h GLY 43 Ca 0.22 0.01 -0.01 0.00 0.00 0.00 0.00 47.33 47.55 1r3k h GLY 43 CO -0.04 -0.01 0.18 1.48 0.00 0.00 0.00 176.54 178.15 1r3k h SER 44 N -0.19 0.49 -0.07 0.19 4.64 -0.94 0.31 113.55 117.97 1r3k h SER 44 Ca -0.00 -0.04 -0.02 0.00 -0.47 0.00 0.00 61.79 61.26 1r3k h SER 44 Cb 0.18 -0.12 -0.00 0.00 -0.31 0.00 0.00 62.40 62.15 1r3k h SER 44 CO 0.00 0.43 -0.04 0.22 -0.87 0.00 0.00 176.83 176.57 1r3k h TYR 45 N 0.55 0.18 -0.03 4.77 3.20 -1.08 -2.65 116.97 121.91 1r3k h TYR 45 Ca 0.14 -0.05 -0.10 0.00 3.14 0.00 0.00 58.73 61.86 1r3k h TYR 45 Cb 0.07 -0.04 -0.01 0.00 1.54 0.00 0.00 36.73 38.29 1r3k h TYR 45 CO 0.00 0.54 -0.44 -0.07 -1.64 0.00 0.00 178.16 176.55 1r3k h LEU 46 N -0.23 0.07 0.09 2.82 3.38 -0.71 -2.43 115.31 118.29 1r3k h LEU 46 Ca 0.02 -0.03 0.01 0.00 0.09 0.00 0.00 57.88 57.97 1r3k h LEU 46 Cb 0.49 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.21 1r3k h LEU 46 CO 0.01 0.50 -0.11 0.00 0.09 0.00 0.00 178.44 178.93 1r3k h ALA 47 N 1.50 -0.20 -0.66 1.53 0.00 -0.29 -0.05 119.26 121.09 1r3k h ALA 47 Ca 0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 54.83 1r3k h ALA 47 Cb 0.81 0.17 -0.03 0.00 0.00 0.00 0.00 17.79 18.73 1r3k h ALA 47 CO 0.06 -0.63 0.18 0.28 0.00 0.00 0.00 179.25 179.14 1r3k h VAL 48 N -0.23 1.25 -0.94 0.00 2.07 -1.38 -0.53 116.25 116.49 1r3k h VAL 48 Ca 0.01 -0.90 -0.01 0.00 0.82 0.00 0.00 66.70 66.63 1r3k h VAL 48 Cb 0.24 0.55 -0.05 0.00 -1.52 0.00 0.00 31.29 30.51 1r3k h VAL 48 CO -0.05 0.34 0.56 0.25 0.02 0.00 0.00 177.57 178.70 1r3k h LEU 49 N 0.99 1.14 0.15 2.57 7.12 -1.07 -2.51 115.31 123.69 1r3k h LEU 49 Ca 0.21 -0.07 -0.29 0.00 0.13 0.00 0.00 57.88 57.86 1r3k h LEU 49 Cb 0.32 -0.29 0.01 0.00 -0.53 0.00 0.00 40.66 40.18 1r3k h LEU 49 CO -0.00 0.88 -1.32 0.00 -0.13 0.00 0.00 178.44 177.87 1r3k h ALA 50 N 1.32 0.06 0.00 1.25 0.00 -0.62 -3.37 119.26 117.90 1r3k h ALA 50 Ca 0.34 -0.90 -0.20 0.00 0.00 0.00 0.00 54.91 54.14 1r3k h ALA 50 Cb -0.05 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 17.78 1r3k h ALA 50 CO -0.06 0.94 -0.97 0.93 0.00 0.00 0.00 179.25 180.08 1r3k h GLU 51 N 0.09 0.01 -6.73 0.00 4.39 -1.06 -3.45 114.58 107.83 1r3k h GLU 51 Ca -0.17 -0.01 -0.53 0.00 0.34 0.00 0.00 59.36 58.99 1r3k h GLU 51 Cb 2.01 0.01 0.05 0.00 -0.10 0.00 0.00 28.75 30.72 1r3k h GLU 51 CO 0.21 0.97 0.75 1.03 -1.16 0.00 0.00 179.01 180.82 1r3k s ARG 52 N -2.79 4.28 0.00 2.33 0.52 -0.95 -2.01 118.95 120.33 1r3k s ARG 52 Ca 0.01 2.27 0.00 0.00 -0.52 0.00 0.00 55.73 57.49 1r3k s ARG 52 Cb 0.10 -3.12 0.00 0.00 0.52 0.00 0.00 34.95 32.45 1r3k s ARG 52 CO 0.82 -0.41 0.00 0.41 0.02 0.00 0.00 175.30 176.14 1r3k n GLY 53 N 2.32 1.32 3.27 -3.53 0.00 -1.26 -4.99 105.19 102.32 1r3k n GLY 53 Ca 0.07 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.66 1r3k n GLY 53 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1r3k s ALA 54 N -2.16 3.48 0.19 4.61 0.00 -0.85 -5.06 121.76 121.97 1r3k s ALA 54 Ca 0.00 -2.42 -0.31 0.00 0.00 0.00 0.00 51.96 49.23 1r3k s ALA 54 Cb 0.00 -2.97 -0.16 0.00 0.00 0.00 0.00 23.12 19.99 1r3k s ALA 54 CO 0.00 -1.88 0.91 -2.30 0.00 0.00 0.00 175.76 172.49 1r3k n PRO 55 N 5.05 0.71 -0.60 0.00 -0.02 -1.26 -1.06 135.00 137.82 1r3k n PRO 55 Ca -0.11 0.25 0.00 0.00 -2.02 0.00 0.00 63.50 61.62 1r3k n PRO 55 Cb 0.41 -1.56 0.00 0.00 -0.02 0.00 0.00 33.50 32.33 1r3k n PRO 55 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1r3k n GLY 56 N 1.75 1.76 3.77 -1.23 0.00 -1.26 -5.02 105.19 104.96 1r3k n GLY 56 Ca 0.15 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.79 1r3k n GLY 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1r3k s ALA 57 N -3.56 3.11 -0.02 4.61 0.00 -0.23 -4.96 121.76 120.72 1r3k s ALA 57 Ca 0.00 1.03 0.07 0.00 0.00 0.00 0.00 51.96 53.06 1r3k s ALA 57 Cb 0.00 -3.41 -0.10 0.00 0.00 0.00 0.00 23.12 19.61 1r3k s ALA 57 CO 0.00 -0.67 0.13 1.04 0.00 0.00 0.00 175.76 176.26 1r3k n GLN 58 N -0.11 0.62 -1.48 0.00 6.02 -1.26 -4.74 117.38 116.42 1r3k n GLN 58 Ca 0.05 -0.05 -0.40 0.00 -0.01 0.00 0.00 57.00 56.59 1r3k n GLN 58 Cb 0.46 -1.16 -0.02 0.00 1.02 0.00 0.00 30.24 30.54 1r3k n GLN 58 CO 0.00 0.00 0.00 -0.11 -1.01 0.00 0.00 177.06 175.94 1r3k n LEU 59 N -1.81 8.42 -0.07 1.08 7.94 -1.26 -4.56 117.00 126.73 1r3k n LEU 59 Ca -0.03 -4.43 0.05 0.00 -1.11 0.00 0.00 56.01 50.50 1r3k n LEU 59 Cb 0.26 -1.54 0.08 0.00 0.53 0.00 0.00 43.42 42.74 1r3k n LEU 59 CO 0.14 1.96 0.51 2.30 -1.11 0.00 0.00 177.39 181.19 1r3k n ILE 60 N 3.45 1.37 -3.87 1.96 -5.35 -1.26 -4.10 119.36 111.56 1r3k n ILE 60 Ca 0.73 -1.58 -0.12 0.00 -0.27 0.00 0.00 62.75 61.51 1r3k n ILE 60 Cb 0.25 0.12 -0.14 0.00 -1.74 0.00 0.00 39.64 38.13 1r3k n ILE 60 CO 0.00 0.00 0.00 0.42 -1.76 0.00 0.00 176.55 175.21 1r3k s THR 61 N -1.91 0.01 0.13 7.28 -4.23 -1.26 -4.95 115.64 110.71 1r3k s THR 61 Ca 0.17 0.00 -0.22 0.00 -1.18 0.00 0.00 61.69 60.47 1r3k s THR 61 Cb 0.15 -0.02 -0.02 0.00 1.34 0.00 0.00 72.50 73.95 1r3k s THR 61 CO 0.02 0.01 1.67 1.88 -0.54 0.00 0.00 174.62 177.65 1r3k h TYR 62 N 6.19 -0.35 0.04 3.99 -1.99 -1.95 -0.95 116.97 121.95 1r3k h TYR 62 Ca -0.25 0.02 0.02 0.00 2.00 0.00 0.00 58.73 60.52 1r3k h TYR 62 Cb 1.21 0.18 -0.05 0.00 2.00 0.00 0.00 36.73 40.06 1r3k h TYR 62 CO 0.41 -0.21 -0.53 -1.35 -0.00 0.00 0.00 178.16 176.49 1r3k h PRO 63 N -0.17 -0.67 0.00 4.88 0.11 -1.98 0.23 132.00 134.40 1r3k h PRO 63 Ca 0.09 0.05 -0.05 0.00 0.11 0.00 0.00 66.00 66.20 1r3k h PRO 63 Cb 0.30 0.15 -0.01 0.00 0.11 0.00 0.00 31.00 31.56 1r3k h PRO 63 CO -0.23 -0.45 -0.23 0.07 -0.21 0.00 0.00 178.00 176.96 1r3k h ARG 64 N -0.69 0.00 -0.61 1.05 0.11 -1.99 -1.51 114.38 110.73 1r3k h ARG 64 Ca 0.01 0.00 -0.07 0.00 0.10 0.00 0.00 59.98 60.02 1r3k h ARG 64 Cb 0.73 0.00 -0.03 0.00 1.11 0.00 0.00 29.97 31.79 1r3k h ARG 64 CO -0.34 0.23 0.11 0.00 0.10 0.00 0.00 179.97 180.07 1r3k h ALA 65 N 1.77 1.04 -0.65 0.08 0.00 -0.12 0.27 119.26 121.65 1r3k h ALA 65 Ca -0.00 -0.25 -0.05 0.00 0.00 0.00 0.00 54.91 54.60 1r3k h ALA 65 Cb 0.43 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.95 1r3k h ALA 65 CO 0.03 0.62 0.19 1.25 0.00 0.00 0.00 179.25 181.34 1r3k h LEU 66 N 0.93 0.94 -0.20 0.00 5.85 0.44 -0.01 115.31 123.26 1r3k h LEU 66 Ca 0.19 -0.17 -0.04 0.00 0.84 0.00 0.00 57.88 58.70 1r3k h LEU 66 Cb 0.39 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 41.17 1r3k h LEU 66 CO 0.01 0.89 -0.02 -0.25 -0.34 0.00 0.00 178.44 178.72 1r3k h TRP 67 N 0.96 0.40 -0.79 1.25 2.91 -0.86 -2.46 115.95 117.36 1r3k h TRP 67 Ca 0.21 -0.08 0.12 0.00 1.13 0.00 0.00 58.89 60.27 1r3k h TRP 67 Cb 0.30 -0.10 -0.08 0.00 -0.51 0.00 0.00 29.16 28.76 1r3k h TRP 67 CO 0.02 0.59 0.40 2.35 -1.03 0.00 0.00 178.44 180.78 1r3k h TRP 68 N 0.10 0.72 -0.27 2.65 7.01 -0.12 -0.61 115.95 125.43 1r3k h TRP 68 Ca 0.05 0.03 0.04 0.00 2.11 0.00 0.00 58.89 61.13 1r3k h TRP 68 Cb 0.45 -0.20 -0.04 0.00 -2.10 0.00 0.00 29.16 27.27 1r3k h TRP 68 CO 0.04 0.21 0.03 1.03 -2.79 0.00 0.00 178.44 176.96 1r3k h SER 69 N 0.63 -0.05 -0.32 2.65 0.87 -0.65 0.34 113.55 117.01 1r3k h SER 69 Ca 0.41 0.05 -0.01 0.00 -1.23 0.00 0.00 61.79 61.01 1r3k h SER 69 Cb 0.51 0.08 -0.01 0.00 -0.44 0.00 0.00 62.40 62.54 1r3k h SER 69 CO -0.32 0.01 0.15 0.58 -0.53 0.00 0.00 176.83 176.72 1r3k h VAL 70 N 0.12 1.16 -0.88 2.23 2.07 -0.91 0.08 116.25 120.11 1r3k h VAL 70 Ca 0.13 -0.47 0.16 0.00 0.82 0.00 0.00 66.70 67.34 1r3k h VAL 70 Cb 0.15 0.88 -0.10 0.00 -1.52 0.00 0.00 31.29 30.69 1r3k h VAL 70 CO -0.19 0.17 0.46 -0.33 0.02 0.00 0.00 177.57 177.70 1r3k h GLU 71 N 0.39 0.60 -0.00 1.57 5.08 -0.66 -1.71 114.58 119.83 1r3k h GLU 71 Ca 0.11 -0.04 -0.12 0.00 -1.00 0.00 0.00 59.36 58.31 1r3k h GLU 71 Cb 0.13 -0.13 0.01 0.00 0.50 0.00 0.00 28.75 29.26 1r3k h GLU 71 CO -0.01 0.39 -0.48 1.15 -1.00 0.00 0.00 179.01 179.06 1r3k h THR 72 N 0.61 1.46 0.00 1.13 2.02 -0.39 -2.33 112.91 115.42 1r3k h THR 72 Ca 0.50 -2.03 -0.00 0.00 0.77 0.00 0.00 66.41 65.65 1r3k h THR 72 Cb 0.75 2.64 -0.00 0.00 -1.74 0.00 0.00 68.15 69.80 1r3k h THR 72 CO -0.39 0.58 -0.00 0.00 0.37 0.00 0.00 175.52 176.08 1r3k h ALA 73 N 0.31 1.61 -0.00 6.16 0.00 -0.49 -0.89 119.26 125.96 1r3k h ALA 73 Ca -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1r3k h ALA 73 Cb 1.21 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.00 1r3k h ALA 73 CO 0.10 0.00 -0.68 0.25 0.00 0.00 0.00 179.25 178.91 1r3k n THR 74 N -3.97 0.00 -1.85 0.00 -2.24 -0.69 -3.65 114.28 101.88 1r3k n THR 74 Ca -0.03 -0.07 -0.21 0.00 -2.27 0.00 0.00 64.05 61.48 1r3k n THR 74 Cb 0.08 0.79 -0.07 0.00 -2.10 0.00 0.00 70.33 69.03 1r3k n THR 74 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 1r3k n THR 75 N -1.11 -0.30 0.43 4.28 -2.24 -0.34 -4.85 114.28 110.15 1r3k n THR 75 Ca 0.06 0.00 0.07 0.00 -2.27 0.00 0.00 64.05 61.91 1r3k n THR 75 Cb 0.36 -2.30 0.30 0.00 -2.10 0.00 0.00 70.33 66.59 1r3k n THR 75 CO 0.00 0.00 0.00 0.55 -0.57 0.00 0.00 175.07 175.05 1r3k n VAL 76 N -2.88 1.10 0.00 2.28 3.14 -0.98 -4.97 118.33 116.02 1r3k n VAL 76 Ca -0.22 0.28 0.00 0.00 -2.96 0.00 0.00 64.34 61.44 1r3k n VAL 76 Cb 0.69 -1.09 0.00 0.00 -1.06 0.00 0.00 33.84 32.38 1r3k n VAL 76 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1r3k n GLY 77 N -0.19 0.00 0.00 7.55 0.00 -1.25 -4.90 105.19 106.40 1r3k n GLY 77 Ca 0.03 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.12 1r3k n GLY 77 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1r3k n TYR 78 N 1.08 0.00 -1.84 1.61 0.53 -1.26 -5.00 117.16 112.28 1r3k n TYR 78 Ca 0.00 0.00 -0.12 0.00 -1.02 0.00 0.00 57.90 56.76 1r3k n TYR 78 Cb 0.00 -0.24 -0.03 0.00 -1.03 0.00 0.00 39.34 38.05 1r3k n TYR 78 CO 0.00 0.00 0.00 0.41 -1.02 0.00 0.00 176.86 176.25 1r3k n GLY 79 N 1.60 0.51 0.10 2.72 0.00 -1.26 -4.89 105.19 103.96 1r3k n GLY 79 Ca -0.01 -0.41 0.03 0.00 0.00 0.00 0.00 46.02 45.63 1r3k n GLY 79 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 1r3k h ASP 80 N 0.00 0.00 -3.56 1.61 2.03 -2.02 -3.46 116.42 111.02 1r3k h ASP 80 Ca -0.27 0.00 -0.16 0.00 -0.73 0.00 0.00 57.03 55.86 1r3k h ASP 80 Cb 1.03 0.00 -0.27 0.00 -0.83 0.00 0.00 39.33 39.26 1r3k h ASP 80 CO 0.35 0.43 -0.41 -0.76 -1.03 0.00 0.00 179.24 177.82 1r3k s LEU 81 N -5.74 0.57 0.00 0.15 1.43 -1.26 -5.04 118.68 108.80 1r3k s LEU 81 Ca -0.02 0.60 -0.29 0.00 -1.03 0.00 0.00 54.13 53.40 1r3k s LEU 81 Cb 0.09 0.94 0.07 0.00 0.03 0.00 0.00 46.19 47.32 1r3k s LEU 81 CO 0.80 -0.14 0.67 -0.72 0.23 0.00 0.00 176.35 177.19 1r3k s TYR 82 N 0.75 -0.62 0.54 0.29 -0.85 -1.26 -4.99 117.35 111.21 1r3k s TYR 82 Ca -0.05 0.90 -0.19 0.00 -0.52 0.00 0.00 57.07 57.21 1r3k s TYR 82 Cb -0.06 0.45 -0.06 0.00 0.38 0.00 0.00 41.96 42.67 1r3k s TYR 82 CO -0.05 -0.66 1.11 -1.25 -1.52 0.00 0.00 175.55 173.17 1r3k s PRO 83 N -1.88 3.40 0.00 -3.49 0.04 -1.26 -4.59 135.00 127.22 1r3k s PRO 83 Ca -0.07 1.53 0.00 0.00 0.04 0.00 0.00 61.00 62.50 1r3k s PRO 83 Cb -0.00 -2.02 0.00 0.00 0.04 0.00 0.00 34.50 32.52 1r3k s PRO 83 CO 0.04 -0.79 0.63 1.33 0.04 0.00 0.00 177.00 178.24 1r3k n VAL 84 N -1.34 0.39 -4.30 -0.36 0.24 -1.26 -4.77 118.33 106.92 1r3k n VAL 84 Ca 0.11 -0.55 -0.24 0.00 -2.04 0.00 0.00 64.34 61.62 1r3k n VAL 84 Cb 0.51 0.93 -0.08 0.00 -1.47 0.00 0.00 33.84 33.74 1r3k n VAL 84 CO 0.00 0.00 0.00 0.42 -2.14 0.00 0.00 176.83 175.11 1r3k s THR 85 N -0.39 3.32 0.19 3.34 -4.23 -1.26 -5.00 115.64 111.61 1r3k s THR 85 Ca 0.00 -1.86 -0.12 0.00 -1.18 0.00 0.00 61.69 58.53 1r3k s THR 85 Cb 0.00 -2.73 0.10 0.00 1.34 0.00 0.00 72.50 71.20 1r3k s THR 85 CO 0.00 -0.29 1.83 0.25 -0.54 0.00 0.00 174.62 175.86 1r3k h LEU 86 N 2.23 0.58 -0.61 4.79 6.46 -1.96 0.11 115.31 126.90 1r3k h LEU 86 Ca -0.45 0.00 -0.15 0.00 -0.12 0.00 0.00 57.88 57.17 1r3k h LEU 86 Cb 1.24 -0.12 -0.01 0.00 -0.73 0.00 0.00 40.66 41.04 1r3k h LEU 86 CO 0.59 0.40 -0.64 -0.50 -0.62 0.00 0.00 178.44 177.67 1r3k h TRP 87 N 0.70 0.31 0.50 1.25 4.06 -1.96 -1.01 115.95 119.80 1r3k h TRP 87 Ca 0.24 -0.12 -0.02 0.00 2.06 0.00 0.00 58.89 61.04 1r3k h TRP 87 Cb 0.03 -0.05 0.00 0.00 -1.00 0.00 0.00 29.16 28.14 1r3k h TRP 87 CO -0.06 0.80 -0.24 0.78 -3.56 0.00 0.00 178.44 176.16 1r3k h GLY 88 N 1.52 -0.70 -0.31 1.49 0.00 -1.73 0.16 103.07 103.49 1r3k h GLY 88 Ca -0.01 0.26 0.20 0.00 0.00 0.00 0.00 47.33 47.78 1r3k h GLY 88 CO 0.10 -0.26 0.19 3.21 0.00 0.00 0.00 176.54 179.79 1r3k h ARG 89 N -0.85 0.22 0.28 4.80 -0.00 -0.75 0.74 114.38 118.81 1r3k h ARG 89 Ca -0.07 -0.01 -0.01 0.00 -0.50 0.00 0.00 59.98 59.39 1r3k h ARG 89 Cb 0.59 -0.05 -0.00 0.00 0.00 0.00 0.00 29.97 30.50 1r3k h ARG 89 CO 0.11 0.15 -0.17 0.00 0.00 0.00 0.00 179.97 180.06 1r3k h VAL 91 N -0.43 0.90 -0.49 0.00 2.07 0.20 -1.75 116.25 116.75 1r3k h VAL 91 Ca -0.03 -0.27 0.04 0.00 0.82 0.00 0.00 66.70 67.26 1r3k h VAL 91 Cb 0.35 0.04 -0.04 0.00 -1.52 0.00 0.00 31.29 30.13 1r3k h VAL 91 CO 0.03 0.14 0.26 0.00 0.02 0.00 0.00 177.57 178.02 1r3k h ALA 92 N 1.46 0.62 -0.69 1.67 0.00 0.10 -2.25 119.26 120.18 1r3k h ALA 92 Ca 0.40 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.31 1r3k h ALA 92 Cb 0.38 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.05 1r3k h ALA 92 CO -0.25 -0.08 0.36 0.28 0.00 0.00 0.00 179.25 179.56 1r3k h VAL 93 N 0.51 1.21 -0.35 0.00 2.07 -0.03 -0.86 116.25 118.81 1r3k h VAL 93 Ca 0.21 -0.56 -0.07 0.00 0.82 0.00 0.00 66.70 67.10 1r3k h VAL 93 Cb 0.09 0.30 -0.02 0.00 -1.52 0.00 0.00 31.29 30.14 1r3k h VAL 93 CO -0.13 0.24 -0.09 0.58 0.02 0.00 0.00 177.57 178.19 1r3k h VAL 94 N 0.97 1.24 -0.08 2.57 2.07 -1.04 -1.43 116.25 120.55 1r3k h VAL 94 Ca 0.24 -1.03 -0.24 0.00 0.82 0.00 0.00 66.70 66.50 1r3k h VAL 94 Cb 0.05 1.07 0.01 0.00 -1.52 0.00 0.00 31.29 30.91 1r3k h VAL 94 CO -0.04 0.35 -0.89 0.58 0.02 0.00 0.00 177.57 177.59 1r3k h VAL 95 N 0.55 1.30 -0.26 2.57 2.07 -0.83 -1.82 116.25 119.84 1r3k h VAL 95 Ca 0.10 -2.14 -0.03 0.00 0.82 0.00 0.00 66.70 65.46 1r3k h VAL 95 Cb 0.49 2.18 -0.01 0.00 -1.52 0.00 0.00 31.29 32.43 1r3k h VAL 95 CO 0.03 0.66 0.06 0.24 0.02 0.00 0.00 177.57 178.58 1r3k h MET 96 N 0.43 0.41 -0.09 1.57 2.86 -1.05 0.11 114.93 119.18 1r3k h MET 96 Ca -0.08 -0.10 -0.00 0.00 -2.06 0.00 0.00 59.70 57.45 1r3k h MET 96 Cb 1.52 -0.05 -0.00 0.00 0.06 0.00 0.00 31.60 33.12 1r3k h MET 96 CO 0.17 0.52 0.05 0.28 1.06 0.00 0.00 176.91 178.99 1r3k h VAL 97 N 0.24 1.08 -0.04 -2.22 2.07 -1.29 0.49 116.25 116.58 1r3k h VAL 97 Ca 0.08 -0.23 -0.08 0.00 0.82 0.00 0.00 66.70 67.29 1r3k h VAL 97 Cb 0.29 1.08 -0.01 0.00 -1.52 0.00 0.00 31.29 31.13 1r3k h VAL 97 CO 0.00 0.07 -0.33 0.00 0.02 0.00 0.00 177.57 177.33 1r3k h ALA 98 N 0.95 1.38 0.42 1.67 0.00 -1.28 0.18 119.26 122.59 1r3k h ALA 98 Ca 0.03 -0.32 -0.02 0.00 0.00 0.00 0.00 54.91 54.60 1r3k h ALA 98 Cb 0.08 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1r3k h ALA 98 CO -0.00 0.45 -0.20 0.78 0.00 0.00 0.00 179.25 180.27 1r3k h GLY 99 N 1.04 -0.60 1.07 0.00 0.00 -0.31 0.31 103.07 104.58 1r3k h GLY 99 Ca 0.01 0.22 0.06 0.00 0.00 0.00 0.00 47.33 47.62 1r3k h GLY 99 CO 0.05 -0.22 0.47 -2.22 0.00 0.00 0.00 176.54 174.62 1r3k h ILE 100 N -1.06 1.03 -0.10 2.60 2.04 0.07 -1.00 117.51 121.10 1r3k h ILE 100 Ca -0.06 -0.26 -0.08 0.00 1.00 0.00 0.00 64.86 65.46 1r3k h ILE 100 Cb 0.53 0.20 0.00 0.00 -0.74 0.00 0.00 36.82 36.81 1r3k h ILE 100 CO 0.10 0.14 -0.25 0.74 0.00 0.00 0.00 178.15 178.87 1r3k h THR 101 N 0.76 1.39 0.47 -0.27 2.02 -0.65 0.20 112.91 116.84 1r3k h THR 101 Ca 0.31 -1.57 -0.02 0.00 0.77 0.00 0.00 66.41 65.90 1r3k h THR 101 Cb 0.23 2.15 -0.01 0.00 -1.74 0.00 0.00 68.15 68.79 1r3k h THR 101 CO -0.10 0.46 -0.29 0.28 0.37 0.00 0.00 175.52 176.23 1r3k h SER 102 N -0.09 -0.74 0.15 4.18 0.02 -0.57 0.32 113.55 116.82 1r3k h SER 102 Ca -0.00 0.04 -0.01 0.00 -0.84 0.00 0.00 61.79 60.98 1r3k h SER 102 Cb 0.86 0.22 -0.00 0.00 0.14 0.00 0.00 62.40 63.62 1r3k h SER 102 CO 0.06 -0.46 -0.03 -0.26 -1.14 0.00 0.00 176.83 174.99 1r3k h PHE 103 N -0.73 0.00 0.00 3.45 -1.00 -1.25 0.18 116.94 117.58 1r3k h PHE 103 Ca -0.05 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.73 1r3k h PHE 103 Cb 0.60 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.16 1r3k h PHE 103 CO -0.10 0.03 -0.52 0.41 -1.61 0.00 0.00 178.31 176.52 1r3k n GLY 104 N -1.02 -1.45 0.15 -1.45 0.00 0.06 -3.18 105.19 98.31 1r3k n GLY 104 Ca -0.02 -0.22 0.08 0.00 0.00 0.00 0.00 46.02 45.86 1r3k n GLY 104 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 1r3k h LEU 105 N 0.00 0.00 0.15 0.99 5.85 0.27 -2.84 115.31 119.73 1r3k h LEU 105 Ca 0.00 0.00 -0.27 0.00 0.84 0.00 0.00 57.88 58.45 1r3k h LEU 105 Cb 0.73 0.00 0.01 0.00 0.37 0.00 0.00 40.66 41.77 1r3k h LEU 105 CO 0.00 0.17 -1.31 0.58 -0.34 0.00 0.00 178.44 177.54 1r3k h VAL 106 N 0.00 1.18 -0.94 1.05 2.07 -1.47 -2.62 116.25 115.53 1r3k h VAL 106 Ca -0.03 -2.49 0.08 0.00 0.82 0.00 0.00 66.70 65.09 1r3k h VAL 106 Cb 1.15 2.89 -0.07 0.00 -1.52 0.00 0.00 31.29 33.75 1r3k h VAL 106 CO 0.02 0.74 0.60 0.74 0.02 0.00 0.00 177.57 179.69 1r3k h THR 107 N -0.21 1.02 0.00 2.57 2.02 -1.63 0.76 112.91 117.44 1r3k h THR 107 Ca -0.26 -0.35 -0.14 0.00 0.77 0.00 0.00 66.41 66.43 1r3k h THR 107 Cb 1.83 -0.08 -0.02 0.00 -1.74 0.00 0.00 68.15 68.14 1r3k h THR 107 CO 0.13 0.18 -0.69 0.00 0.37 0.00 0.00 175.52 175.51 1r3k h ALA 108 N 1.52 0.83 0.04 6.16 0.00 -1.58 -2.10 119.26 124.12 1r3k h ALA 108 Ca 0.42 -0.63 -0.22 0.00 0.00 0.00 0.00 54.91 54.48 1r3k h ALA 108 Cb 0.30 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 1r3k h ALA 108 CO -0.18 0.86 -1.01 0.00 0.00 0.00 0.00 179.25 178.92 1r3k h ALA 109 N 1.31 0.36 0.00 0.00 0.00 -0.62 -2.63 119.26 117.68 1r3k h ALA 109 Ca -0.01 -0.82 -0.07 0.00 0.00 0.00 0.00 54.91 54.01 1r3k h ALA 109 Cb 1.24 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.95 1r3k h ALA 109 CO 0.09 1.03 -0.32 -0.07 0.00 0.00 0.00 179.25 179.97 1r3k h LEU 110 N 0.07 0.00 0.02 0.00 3.38 0.55 -1.96 115.31 117.36 1r3k h LEU 110 Ca -0.06 0.00 -0.25 0.00 0.09 0.00 0.00 57.88 57.66 1r3k h LEU 110 Cb 1.71 0.00 0.02 0.00 0.09 0.00 0.00 40.66 42.48 1r3k h LEU 110 CO 0.15 0.32 -1.00 0.00 0.09 0.00 0.00 178.44 178.01 1r3k h ALA 111 N 1.68 0.10 -0.48 1.53 0.00 -1.24 -2.36 119.26 118.48 1r3k h ALA 111 Ca -0.00 -0.69 -0.04 0.00 0.00 0.00 0.00 54.91 54.18 1r3k h ALA 111 Cb 0.82 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.65 1r3k h ALA 111 CO 0.04 0.63 0.15 1.15 0.00 0.00 0.00 179.25 181.22 1r3k h THR 112 N 0.29 1.23 -0.35 0.00 2.02 -1.33 0.24 112.91 115.01 1r3k h THR 112 Ca -0.13 -0.75 0.03 0.00 0.77 0.00 0.00 66.41 66.33 1r3k h THR 112 Cb 1.66 0.81 -0.03 0.00 -1.74 0.00 0.00 68.15 68.85 1r3k h THR 112 CO 0.20 0.27 0.14 -0.25 0.37 0.00 0.00 175.52 176.25 1r3k h TRP 113 N 0.64 0.26 0.00 3.16 7.01 -1.39 0.02 115.95 125.65 1r3k h TRP 113 Ca 0.16 0.02 -0.10 0.00 2.11 0.00 0.00 58.89 61.07 1r3k h TRP 113 Cb 0.27 -0.06 -0.01 0.00 -2.10 0.00 0.00 29.16 27.25 1r3k h TRP 113 CO 0.01 0.12 -0.49 0.74 -2.79 0.00 0.00 178.44 176.04 1r3k h PHE 114 N 0.30 0.00 -0.10 2.65 0.04 -1.05 -2.59 116.94 116.19 1r3k h PHE 114 Ca 0.15 0.00 -0.22 0.00 2.80 0.00 0.00 57.97 60.70 1r3k h PHE 114 Cb 0.10 0.00 0.01 0.00 2.20 0.00 0.00 35.95 38.27 1r3k h PHE 114 CO -0.12 0.49 -0.80 0.28 -0.60 0.00 0.00 178.31 177.55 1r3k h VAL 115 N 0.00 1.29 -0.21 -0.55 2.07 0.14 -2.55 116.25 116.44 1r3k h VAL 115 Ca -0.00 -2.03 -0.14 0.00 0.82 0.00 0.00 66.70 65.35 1r3k h VAL 115 Cb 0.93 2.14 -0.01 0.00 -1.52 0.00 0.00 31.29 32.83 1r3k h VAL 115 CO 0.06 0.63 -0.45 1.23 0.02 0.00 0.00 177.57 179.07 1r3k h GLY 116 N 0.42 0.58 1.13 2.17 0.00 -0.99 -2.13 103.07 104.25 1r3k h GLY 116 Ca -0.07 -0.61 -0.16 0.00 0.00 0.00 0.00 47.33 46.49 1r3k h GLY 116 CO 0.16 0.55 -0.36 0.07 0.00 0.00 0.00 176.54 176.96 1r3k h ARG 117 N 0.43 0.95 0.00 4.80 0.11 -1.53 -2.32 114.38 116.83 1r3k h ARG 117 Ca 0.03 -0.49 -0.04 0.00 0.10 0.00 0.00 59.98 59.58 1r3k h ARG 117 Cb 0.95 0.01 -0.01 0.00 1.11 0.00 0.00 29.97 32.04 1r3k h ARG 117 CO 0.08 1.15 -0.17 1.49 0.10 0.00 0.00 179.97 182.62 1r3k h GLU 118 N 0.78 0.00 -0.14 0.08 4.57 -1.37 -1.28 114.58 117.23 1r3k h GLU 118 Ca 0.07 0.00 -0.17 0.00 -1.18 0.00 0.00 59.36 58.08 1r3k h GLU 118 Cb 0.96 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.54 1r3k h GLU 118 CO 0.09 0.17 -0.63 1.96 -1.18 0.00 0.00 179.01 179.43 1r3k h GLN 119 N 0.00 0.49 -0.00 1.92 1.08 -0.95 -2.89 115.11 114.76 1r3k h GLN 119 Ca -0.00 -0.35 -0.10 0.00 -1.45 0.00 0.00 58.65 56.75 1r3k h GLN 119 Cb 0.38 0.05 -0.01 0.00 -0.05 0.00 0.00 27.48 27.85 1r3k h GLN 119 CO 0.02 0.96 -0.47 0.93 -0.95 0.00 0.00 178.83 179.32 1r3k h GLU 120 N 0.36 0.00 -1.13 1.46 5.08 -0.74 -2.80 114.58 116.82 1r3k h GLU 120 Ca -0.01 -0.00 -0.22 0.00 -1.00 0.00 0.00 59.36 58.13 1r3k h GLU 120 Cb 1.18 0.00 -0.12 0.00 0.50 0.00 0.00 28.75 30.31 1r3k h GLU 120 CO 0.11 0.48 0.28 -2.13 -1.00 0.00 0.00 179.01 176.75 1r3k n ARG 121 N -3.98 1.54 0.00 2.33 0.63 -0.72 -2.99 116.66 113.47 1r3k n ARG 121 Ca -0.02 -1.23 0.00 0.00 -0.92 0.00 0.00 57.85 55.68 1r3k n ARG 121 Cb 0.49 -1.48 0.00 0.00 0.45 0.00 0.00 32.46 31.92 1r3k n ARG 121 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 1r3k n ARG 122 N -0.01 0.00 -3.84 -0.14 1.74 -1.15 -4.99 116.66 108.27 1r3k n ARG 122 Ca 0.24 -0.16 -0.26 0.00 -0.77 0.00 0.00 57.85 56.91 1r3k n ARG 122 Cb 0.88 -0.31 0.02 0.00 -1.02 0.00 0.00 32.46 32.03 1r3k n ARG 122 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1r3k n GLY 123 N 0.00 -0.35 0.49 -0.13 0.00 -1.16 -5.11 105.19 98.93 1r3k n GLY 123 Ca 0.00 0.15 0.06 0.00 0.00 0.00 0.00 46.02 46.23 1r3k n GLY 123 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89