#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j95 n HIS 25 N 0.00 0.00 1.20 1.47 -0.00 -1.26 -3.85 115.22 112.78 1j95 n HIS 25 Ca 0.00 0.00 0.13 0.00 -0.00 0.00 0.00 57.72 57.85 1j95 n HIS 25 Cb 0.00 -0.00 0.41 0.00 -0.00 0.00 0.00 29.99 30.40 1j95 n HIS 25 CO 0.00 0.00 0.00 0.91 -0.00 0.00 0.00 176.34 177.25 1j95 n TRP 26 N -0.35 0.00 0.51 -1.40 7.02 -1.26 -2.15 117.44 119.81 1j95 n TRP 26 Ca 0.08 0.00 0.12 0.00 -1.02 0.00 0.00 57.50 56.68 1j95 n TRP 26 Cb 0.44 -0.20 0.18 0.00 -2.42 0.00 0.00 31.31 29.32 1j95 n TRP 26 CO 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 177.69 175.67 1j95 h ARG 27 N 0.64 0.00 0.00 -0.99 3.08 -1.99 -2.21 114.38 112.91 1j95 h ARG 27 Ca 0.00 0.00 -0.21 0.00 0.07 0.00 0.00 59.98 59.84 1j95 h ARG 27 Cb 0.47 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.48 1j95 h ARG 27 CO 0.00 0.00 -1.84 0.00 -1.07 0.00 0.00 179.97 177.06 1j95 n ALA 28 N -1.87 1.93 0.03 0.04 0.00 -1.10 -3.34 120.51 116.19 1j95 n ALA 28 Ca 0.03 -0.80 -0.11 0.00 0.00 0.00 0.00 53.44 52.56 1j95 n ALA 28 Cb 0.45 -0.67 -0.08 0.00 0.00 0.00 0.00 19.45 19.15 1j95 n ALA 28 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1j95 h ALA 29 N 1.37 -0.16 0.00 0.00 0.00 -1.39 -2.92 119.26 116.16 1j95 h ALA 29 Ca -0.26 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 54.39 1j95 h ALA 29 Cb 1.72 0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.57 1j95 h ALA 29 CO 0.03 -0.25 0.00 0.78 0.00 0.00 0.00 179.25 179.81 1j95 h GLY 30 N -0.82 0.00 1.94 0.00 0.00 -1.59 -1.54 103.07 101.05 1j95 h GLY 30 Ca -0.02 0.00 -0.10 0.00 0.00 0.00 0.00 47.33 47.21 1j95 h GLY 30 CO 0.03 0.00 -0.45 0.00 0.00 0.00 0.00 176.54 176.11 1j95 h ALA 31 N 2.10 1.19 0.22 3.60 0.00 -1.52 -2.31 119.26 122.54 1j95 h ALA 31 Ca 0.00 -0.42 -0.01 0.00 0.00 0.00 0.00 54.91 54.48 1j95 h ALA 31 Cb 0.27 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.99 1j95 h ALA 31 CO 0.00 0.59 -0.11 0.00 0.00 0.00 0.00 179.25 179.73 1j95 h ALA 32 N 1.49 -0.30 -0.26 0.00 0.00 -1.10 -1.92 119.26 117.16 1j95 h ALA 32 Ca 0.00 -0.21 0.02 0.00 0.00 0.00 0.00 54.91 54.73 1j95 h ALA 32 Cb 0.83 0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.70 1j95 h ALA 32 CO 0.06 -0.38 -0.18 1.15 0.00 0.00 0.00 179.25 179.90 1j95 h THR 33 N -0.87 0.00 -0.44 0.00 2.02 -1.46 1.03 112.91 113.19 1j95 h THR 33 Ca -0.03 0.00 0.08 0.00 0.77 0.00 0.00 66.41 67.23 1j95 h THR 33 Cb 0.51 0.00 -0.09 0.00 -1.74 0.00 0.00 68.15 66.82 1j95 h THR 33 CO 0.05 0.00 -0.39 0.58 0.37 0.00 0.00 175.52 176.13 1j95 h VAL 34 N -0.04 0.14 0.00 3.16 2.07 -1.53 -1.31 116.25 118.75 1j95 h VAL 34 Ca 0.04 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.56 1j95 h VAL 34 Cb 0.15 0.14 -0.00 0.00 -1.52 0.00 0.00 31.29 30.06 1j95 h VAL 34 CO -0.27 0.00 -0.01 0.25 0.02 0.00 0.00 177.57 177.56 1j95 h LEU 35 N -0.28 0.00 0.14 2.57 5.85 -0.21 -3.11 115.31 120.26 1j95 h LEU 35 Ca 0.16 0.00 -0.26 0.00 0.84 0.00 0.00 57.88 58.62 1j95 h LEU 35 Cb 0.57 0.00 0.01 0.00 0.37 0.00 0.00 40.66 41.61 1j95 h LEU 35 CO -0.59 0.01 -1.28 0.25 -0.34 0.00 0.00 178.44 176.50 1j95 h LEU 36 N 0.00 0.46 -2.12 2.25 5.85 0.21 -3.09 115.31 118.87 1j95 h LEU 36 Ca -0.00 -0.89 0.05 0.00 0.84 0.00 0.00 57.88 57.87 1j95 h LEU 36 Cb 0.03 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 40.90 1j95 h LEU 36 CO 0.00 1.58 0.31 0.58 -0.34 0.00 0.00 178.44 180.57 1j95 h VAL 37 N -0.26 0.22 0.14 1.05 2.07 -1.28 0.22 116.25 118.40 1j95 h VAL 37 Ca -0.26 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.26 1j95 h VAL 37 Cb 1.79 0.73 0.00 0.00 -1.52 0.00 0.00 31.29 32.28 1j95 h VAL 37 CO 0.11 0.00 -0.07 0.40 0.02 0.00 0.00 177.57 178.03 1j95 h ILE 38 N 0.00 0.59 -0.76 4.57 2.04 -1.60 -2.70 117.51 119.64 1j95 h ILE 38 Ca 0.08 -1.17 0.22 0.00 1.00 0.00 0.00 64.86 64.99 1j95 h ILE 38 Cb 0.70 1.04 -0.03 0.00 -0.74 0.00 0.00 36.82 37.79 1j95 h ILE 38 CO -0.00 0.17 0.58 0.58 0.00 0.00 0.00 178.15 179.48 1j95 h VAL 39 N -0.97 0.55 0.07 1.67 2.07 -0.57 1.59 116.25 120.65 1j95 h VAL 39 Ca -0.02 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.50 1j95 h VAL 39 Cb 0.43 0.59 0.00 0.00 -1.52 0.00 0.00 31.29 30.79 1j95 h VAL 39 CO 0.03 0.00 -0.04 -0.07 0.02 0.00 0.00 177.57 177.52 1j95 h LEU 40 N 0.00 -0.08 -0.90 2.57 3.38 -1.09 0.74 115.31 119.93 1j95 h LEU 40 Ca 0.36 0.00 0.22 0.00 0.09 0.00 0.00 57.88 58.55 1j95 h LEU 40 Cb 1.51 0.02 -0.12 0.00 0.09 0.00 0.00 40.66 42.16 1j95 h LEU 40 CO -0.00 -0.01 0.41 -0.07 0.09 0.00 0.00 178.44 178.86 1j95 h LEU 41 N -0.21 0.36 0.00 1.67 3.38 -1.01 3.67 115.31 123.17 1j95 h LEU 41 Ca -0.01 0.15 0.00 0.00 0.09 0.00 0.00 57.88 58.11 1j95 h LEU 41 Cb 0.08 0.12 0.00 0.00 0.09 0.00 0.00 40.66 40.95 1j95 h LEU 41 CO 0.02 0.01 0.00 0.00 0.09 0.00 0.00 178.44 178.56 1j95 n ALA 42 N -2.48 -0.16 0.24 1.53 0.00 0.53 -1.21 120.51 118.96 1j95 n ALA 42 Ca 0.22 0.00 0.07 0.00 0.00 0.00 0.00 53.44 53.73 1j95 n ALA 42 Cb 0.65 0.07 0.57 0.00 0.00 0.00 0.00 19.45 20.74 1j95 n ALA 42 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 1j95 h GLY 43 N 0.00 0.00 0.54 0.00 0.00 -0.42 1.52 103.07 104.71 1j95 h GLY 43 Ca 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.33 1j95 h GLY 43 CO 0.00 0.00 -0.41 0.23 0.00 0.00 0.00 176.54 176.36 1j95 h SER 44 N 0.00 -1.14 0.11 0.19 0.87 0.70 0.75 113.55 115.03 1j95 h SER 44 Ca -0.00 0.10 -0.01 0.00 -1.23 0.00 0.00 61.79 60.65 1j95 h SER 44 Cb 0.20 0.39 0.00 0.00 -0.44 0.00 0.00 62.40 62.55 1j95 h SER 44 CO 0.01 -0.55 -0.05 0.22 -0.53 0.00 0.00 176.83 175.93 1j95 h TYR 45 N -0.82 -0.14 -1.25 2.24 3.20 -0.77 -2.79 116.97 116.65 1j95 h TYR 45 Ca -0.03 -0.00 0.36 0.00 3.14 0.00 0.00 58.73 62.20 1j95 h TYR 45 Cb 0.74 0.05 -0.09 0.00 1.54 0.00 0.00 36.73 38.97 1j95 h TYR 45 CO -0.24 0.35 0.84 1.25 -1.64 0.00 0.00 178.16 178.72 1j95 h LEU 46 N -0.87 0.22 0.02 2.82 5.85 0.22 -2.54 115.31 121.02 1j95 h LEU 46 Ca -0.02 0.07 -0.00 0.00 0.84 0.00 0.00 57.88 58.77 1j95 h LEU 46 Cb 0.55 0.04 0.00 0.00 0.37 0.00 0.00 40.66 41.62 1j95 h LEU 46 CO 0.03 -0.02 -0.01 0.00 -0.34 0.00 0.00 178.44 178.10 1j95 h ALA 47 N 1.49 -0.02 -1.55 1.25 0.00 0.52 -3.27 119.26 117.69 1j95 h ALA 47 Ca 0.68 -0.33 0.45 0.00 0.00 0.00 0.00 54.91 55.71 1j95 h ALA 47 Cb 2.23 0.01 -0.06 0.00 0.00 0.00 0.00 17.79 19.97 1j95 h ALA 47 CO -0.22 -0.04 1.12 -0.24 0.00 0.00 0.00 179.25 179.88 1j95 h VAL 48 N -0.97 0.22 0.33 0.00 3.04 -1.17 -0.50 116.25 117.20 1j95 h VAL 48 Ca -0.00 0.00 -0.02 0.00 -1.01 0.00 0.00 66.70 65.67 1j95 h VAL 48 Cb 0.67 0.22 0.00 0.00 -2.01 0.00 0.00 31.29 30.17 1j95 h VAL 48 CO 0.00 0.00 -0.16 -0.07 -1.01 0.00 0.00 177.57 176.33 1j95 h LEU 49 N 0.00 -0.38 -1.29 3.16 3.38 -1.65 -0.05 115.31 118.48 1j95 h LEU 49 Ca 0.74 0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.72 1j95 h LEU 49 Cb 2.97 0.10 0.00 0.00 0.09 0.00 0.00 40.66 43.82 1j95 h LEU 49 CO -0.01 0.06 0.10 0.00 0.09 0.00 0.00 178.44 178.68 1j95 n ALA 50 N -2.73 0.91 -0.32 1.53 0.00 -0.30 -3.57 120.51 116.03 1j95 n ALA 50 Ca -0.06 0.18 0.00 0.00 0.00 0.00 0.00 53.44 53.57 1j95 n ALA 50 Cb 0.18 -1.16 0.00 0.00 0.00 0.00 0.00 19.45 18.47 1j95 n ALA 50 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 1j95 n GLU 51 N -2.21 0.00 -0.66 0.00 4.07 -0.57 -4.48 120.64 116.79 1j95 n GLU 51 Ca -0.01 0.00 -0.28 0.00 -0.06 0.00 0.00 57.16 56.81 1j95 n GLU 51 Cb 0.13 -0.32 -0.05 0.00 -0.06 0.00 0.00 31.44 31.13 1j95 n GLU 51 CO 0.00 0.00 0.00 -2.13 -0.06 0.00 0.00 177.13 174.94 1j95 n ARG 52 N -2.17 0.00 0.00 5.31 0.63 -0.03 -1.99 116.66 118.41 1j95 n ARG 52 Ca 0.00 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.93 1j95 n ARG 52 Cb 0.00 -0.65 0.00 0.00 0.45 0.00 0.00 32.46 32.26 1j95 n ARG 52 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1j95 n GLY 53 N 2.45 1.47 3.84 5.14 0.00 -1.26 -4.93 105.19 111.90 1j95 n GLY 53 Ca 0.18 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.90 1j95 n GLY 53 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1j95 s ALA 54 N -1.75 2.83 0.54 4.61 0.00 -0.84 -4.98 121.76 122.16 1j95 s ALA 54 Ca 0.00 -0.06 -0.21 0.00 0.00 0.00 0.00 51.96 51.69 1j95 s ALA 54 Cb 0.00 -3.11 -0.06 0.00 0.00 0.00 0.00 23.12 19.95 1j95 s ALA 54 CO 0.00 -1.06 1.18 -2.30 0.00 0.00 0.00 175.76 173.59 1j95 n PRO 55 N -3.00 1.41 -1.93 0.00 -0.02 -1.26 -2.24 135.00 127.96 1j95 n PRO 55 Ca 0.07 0.52 -0.16 0.00 -2.02 0.00 0.00 63.50 61.91 1j95 n PRO 55 Cb 0.54 -2.36 -0.04 0.00 -0.02 0.00 0.00 33.50 31.62 1j95 n PRO 55 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1j95 n GLY 56 N 0.98 0.52 3.77 -1.23 0.00 -1.26 -4.92 105.19 103.06 1j95 n GLY 56 Ca 0.11 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.75 1j95 n GLY 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1j95 s ALA 57 N -2.55 3.17 0.00 4.61 0.00 -0.95 -4.82 121.76 121.23 1j95 s ALA 57 Ca 0.00 0.87 0.00 0.00 0.00 0.00 0.00 51.96 52.83 1j95 s ALA 57 Cb 0.00 -3.34 0.00 0.00 0.00 0.00 0.00 23.12 19.78 1j95 s ALA 57 CO 0.00 -0.37 0.00 1.04 0.00 0.00 0.00 175.76 176.43 1j95 n GLN 58 N 0.21 1.78 -1.49 0.00 6.02 -1.26 -4.81 117.38 117.82 1j95 n GLN 58 Ca 0.04 0.00 -0.40 0.00 -0.01 0.00 0.00 57.00 56.62 1j95 n GLN 58 Cb 0.47 -0.81 -0.02 0.00 1.02 0.00 0.00 30.24 30.90 1j95 n GLN 58 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 177.06 177.33 1j95 n LEU 59 N -1.63 7.79 -0.03 1.08 4.77 -1.26 -4.49 117.00 123.22 1j95 n LEU 59 Ca 0.00 -4.22 -0.20 0.00 -0.03 0.00 0.00 56.01 51.56 1j95 n LEU 59 Cb 0.31 -1.59 -0.13 0.00 -2.33 0.00 0.00 43.42 39.67 1j95 n LEU 59 CO 0.00 1.58 -0.94 -0.38 -1.33 0.00 0.00 177.39 176.32 1j95 n ILE 60 N 4.32 1.70 -2.85 -0.08 5.41 -1.26 -3.37 119.36 123.23 1j95 n ILE 60 Ca 0.66 -0.64 -0.25 0.00 1.00 0.00 0.00 62.75 63.52 1j95 n ILE 60 Cb 0.30 -1.62 0.01 0.00 -0.71 0.00 0.00 39.64 37.63 1j95 n ILE 60 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 176.55 175.66 1j95 s THR 61 N -2.55 4.21 -0.06 1.39 2.01 -1.26 -4.84 115.64 114.54 1j95 s THR 61 Ca -0.25 -0.28 -0.27 0.00 0.31 0.00 0.00 61.69 61.21 1j95 s THR 61 Cb 0.07 -3.58 -0.22 0.00 0.01 0.00 0.00 72.50 68.78 1j95 s THR 61 CO 0.73 -0.47 1.09 0.10 -0.69 0.00 0.00 174.62 175.38 1j95 h TYR 62 N 0.29 0.02 0.00 4.92 -0.00 -1.95 -2.72 116.97 117.53 1j95 h TYR 62 Ca -0.47 -0.01 0.00 0.00 -0.00 0.00 0.00 58.73 58.26 1j95 h TYR 62 Cb 1.24 -0.00 0.00 0.00 -0.00 0.00 0.00 36.73 37.97 1j95 h TYR 62 CO 0.48 0.68 0.00 -0.35 -0.00 0.00 0.00 178.16 178.98 1j95 n PRO 63 N -4.76 0.12 -0.05 0.10 -0.04 -1.26 -0.69 135.00 128.42 1j95 n PRO 63 Ca -0.09 0.50 -0.02 0.00 -0.04 0.00 0.00 63.50 63.84 1j95 n PRO 63 Cb 0.34 -1.80 -0.02 0.00 -0.04 0.00 0.00 33.50 31.97 1j95 n PRO 63 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1j95 h ARG 64 N 0.00 0.00 0.00 0.54 3.08 -1.95 -2.74 114.38 113.30 1j95 h ARG 64 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1j95 h ARG 64 Cb 0.16 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.21 1j95 h ARG 64 CO 0.00 0.14 0.07 0.00 -1.07 0.00 0.00 179.97 179.11 1j95 n ALA 65 N -2.82 0.92 -0.06 0.04 0.00 -0.93 -0.21 120.51 117.43 1j95 n ALA 65 Ca -0.02 0.12 -0.08 0.00 0.00 0.00 0.00 53.44 53.46 1j95 n ALA 65 Cb 0.09 -1.08 -0.07 0.00 0.00 0.00 0.00 19.45 18.39 1j95 n ALA 65 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1j95 h LEU 66 N 0.00 0.00 -1.35 0.00 5.85 -0.94 -3.14 115.31 115.72 1j95 h LEU 66 Ca 0.00 -0.50 -0.02 0.00 0.84 0.00 0.00 57.88 58.20 1j95 h LEU 66 Cb 0.14 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.15 1j95 h LEU 66 CO 0.00 0.81 0.16 -0.25 -0.34 0.00 0.00 178.44 178.82 1j95 h TRP 67 N -1.00 0.59 0.28 1.25 2.91 -0.74 -2.98 115.95 116.26 1j95 h TRP 67 Ca -0.02 -0.02 -0.00 0.00 1.13 0.00 0.00 58.89 59.97 1j95 h TRP 67 Cb 0.58 -0.19 -0.02 0.00 -0.51 0.00 0.00 29.16 29.02 1j95 h TRP 67 CO 0.12 0.48 -0.38 2.35 -1.03 0.00 0.00 178.44 179.98 1j95 h TRP 68 N 0.59 -1.07 -0.91 2.65 7.01 -0.70 -1.73 115.95 121.79 1j95 h TRP 68 Ca 0.14 0.01 0.24 0.00 2.11 0.00 0.00 58.89 61.40 1j95 h TRP 68 Cb 0.14 0.43 -0.13 0.00 -2.10 0.00 0.00 29.16 27.50 1j95 h TRP 68 CO 0.01 -0.48 0.40 0.66 -2.79 0.00 0.00 178.44 176.24 1j95 h SER 69 N -0.68 0.32 -0.29 2.65 4.64 -1.47 0.41 113.55 119.12 1j95 h SER 69 Ca -0.03 0.16 -0.00 0.00 -0.47 0.00 0.00 61.79 61.45 1j95 h SER 69 Cb 0.62 0.15 -0.01 0.00 -0.31 0.00 0.00 62.40 62.84 1j95 h SER 69 CO -0.10 -0.04 0.17 0.58 -0.87 0.00 0.00 176.83 176.57 1j95 h VAL 70 N 0.37 1.12 0.00 0.95 2.07 -1.38 0.41 116.25 119.79 1j95 h VAL 70 Ca 0.58 -0.30 0.00 0.00 0.82 0.00 0.00 66.70 67.80 1j95 h VAL 70 Cb 1.15 0.78 0.00 0.00 -1.52 0.00 0.00 31.29 31.71 1j95 h VAL 70 CO -0.56 0.12 0.00 -0.08 0.02 0.00 0.00 177.57 177.07 1j95 h GLU 71 N 0.37 0.00 0.07 1.57 4.81 0.16 -3.03 114.58 118.53 1j95 h GLU 71 Ca 0.10 0.00 -0.37 0.00 -0.13 0.00 0.00 59.36 58.96 1j95 h GLU 71 Cb 0.04 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 29.38 1j95 h GLU 71 CO -0.02 0.00 -2.19 2.41 -0.73 0.00 0.00 179.01 178.48 1j95 n THR 72 N -2.88 1.66 0.53 0.32 -1.04 0.12 -1.32 114.28 111.66 1j95 n THR 72 Ca 0.02 -0.60 0.08 0.00 -2.04 0.00 0.00 64.05 61.50 1j95 n THR 72 Cb 0.34 -1.62 0.35 0.00 -1.82 0.00 0.00 70.33 67.58 1j95 n THR 72 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1j95 n ALA 73 N -3.13 1.72 -0.04 2.41 0.00 0.14 -1.70 120.51 119.91 1j95 n ALA 73 Ca -0.38 -0.04 0.05 0.00 0.00 0.00 0.00 53.44 53.07 1j95 n ALA 73 Cb 1.01 -1.27 0.12 0.00 0.00 0.00 0.00 19.45 19.31 1j95 n ALA 73 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1j95 n THR 74 N -1.58 0.80 -2.68 0.00 -2.24 -1.15 -3.62 114.28 103.82 1j95 n THR 74 Ca 0.04 -0.90 -0.17 0.00 -2.27 0.00 0.00 64.05 60.74 1j95 n THR 74 Cb 0.19 0.64 -0.00 0.00 -2.10 0.00 0.00 70.33 69.06 1j95 n THR 74 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 1j95 n THR 75 N 0.44 -0.96 -0.07 4.28 -2.24 -0.69 -4.89 114.28 110.16 1j95 n THR 75 Ca 0.09 0.00 -0.09 0.00 -2.27 0.00 0.00 64.05 61.79 1j95 n THR 75 Cb 0.38 -2.28 -0.06 0.00 -2.10 0.00 0.00 70.33 66.27 1j95 n THR 75 CO 0.00 0.00 0.00 0.58 -0.57 0.00 0.00 175.07 175.08 1j95 h VAL 76 N -0.38 0.64 -6.33 2.28 2.07 -1.66 -3.49 116.25 109.38 1j95 h VAL 76 Ca -0.39 -1.57 -0.41 0.00 0.82 0.00 0.00 66.70 65.14 1j95 h VAL 76 Cb 1.28 1.31 0.04 0.00 -1.52 0.00 0.00 31.29 32.40 1j95 h VAL 76 CO 0.46 0.22 -0.86 0.61 0.02 0.00 0.00 177.57 178.02 1j95 n GLY 77 N 1.63 -1.07 0.34 2.17 0.00 -0.43 -4.82 105.19 103.01 1j95 n GLY 77 Ca -0.10 0.47 0.18 0.00 0.00 0.00 0.00 46.02 46.57 1j95 n GLY 77 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 173.32 172.35 1j95 h TYR 78 N -1.36 0.00 -0.02 1.61 -1.99 -1.93 -3.45 116.97 109.84 1j95 h TYR 78 Ca -0.58 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.15 1j95 h TYR 78 Cb 1.33 0.00 0.00 0.00 2.00 0.00 0.00 36.73 40.06 1j95 h TYR 78 CO 0.30 0.00 0.00 0.41 -0.00 0.00 0.00 178.16 178.87 1j95 n GLY 79 N -1.21 0.56 0.06 3.88 0.00 -1.26 -4.93 105.19 102.29 1j95 n GLY 79 Ca -0.02 -0.79 0.11 0.00 0.00 0.00 0.00 46.02 45.33 1j95 n GLY 79 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1j95 n ASP 80 N 1.77 0.64 -3.74 1.61 5.75 -1.26 -4.88 116.55 116.44 1j95 n ASP 80 Ca 0.00 0.04 -0.13 0.00 -0.01 0.00 0.00 54.79 54.69 1j95 n ASP 80 Cb 0.44 0.70 -0.10 0.00 -1.03 0.00 0.00 41.12 41.13 1j95 n ASP 80 CO 0.00 0.00 0.00 -0.76 -0.11 0.00 0.00 177.20 176.33 1j95 s LEU 81 N -4.49 0.54 -0.02 -2.12 1.02 -1.26 -5.04 118.68 107.31 1j95 s LEU 81 Ca 0.02 0.74 -0.30 0.00 0.02 0.00 0.00 54.13 54.61 1j95 s LEU 81 Cb 0.13 1.32 0.11 0.00 0.02 0.00 0.00 46.19 47.76 1j95 s LEU 81 CO 0.80 -0.15 1.10 -0.72 0.02 0.00 0.00 176.35 177.39 1j95 s TYR 82 N 0.13 -0.16 0.32 0.29 -0.85 -1.26 -4.95 117.35 110.87 1j95 s TYR 82 Ca -0.01 0.01 -0.14 0.00 -0.52 0.00 0.00 57.07 56.42 1j95 s TYR 82 Cb -0.03 0.56 -0.09 0.00 0.38 0.00 0.00 41.96 42.78 1j95 s TYR 82 CO 0.01 -0.45 0.72 -1.25 -1.52 0.00 0.00 175.55 173.05 1j95 s PRO 83 N -2.79 3.97 0.00 -3.49 0.04 -1.26 -4.46 135.00 127.01 1j95 s PRO 83 Ca 0.10 0.61 0.00 0.00 0.04 0.00 0.00 61.00 61.76 1j95 s PRO 83 Cb 0.01 -2.45 0.00 0.00 0.04 0.00 0.00 34.50 32.09 1j95 s PRO 83 CO -0.04 0.16 0.03 1.33 0.04 0.00 0.00 177.00 178.53 1j95 n VAL 84 N -0.39 0.00 -3.19 -0.36 0.24 -1.26 -4.87 118.33 108.49 1j95 n VAL 84 Ca 0.03 -0.45 -0.39 0.00 -2.04 0.00 0.00 64.34 61.49 1j95 n VAL 84 Cb 0.53 1.01 -0.06 0.00 -1.47 0.00 0.00 33.84 33.85 1j95 n VAL 84 CO 0.00 0.00 0.00 0.42 -2.14 0.00 0.00 176.83 175.11 1j95 s THR 85 N -0.83 5.09 -0.70 3.34 -4.23 -1.26 -4.93 115.64 112.12 1j95 s THR 85 Ca 0.00 1.10 0.02 0.00 -1.18 0.00 0.00 61.69 61.63 1j95 s THR 85 Cb 0.00 -3.90 0.02 0.00 1.34 0.00 0.00 72.50 69.96 1j95 s THR 85 CO 0.00 0.19 0.97 0.00 -0.54 0.00 0.00 174.62 175.24 1j95 n LEU 86 N 4.52 0.06 -0.09 4.79 -0.00 -1.26 -0.45 117.00 124.57 1j95 n LEU 86 Ca -0.04 0.43 -0.11 0.00 -0.00 0.00 0.00 56.01 56.29 1j95 n LEU 86 Cb 0.50 -0.43 -0.04 0.00 -0.00 0.00 0.00 43.42 43.45 1j95 n LEU 86 CO 0.44 -0.45 -0.62 1.87 -0.00 0.00 0.00 177.39 178.63 1j95 n TRP 87 N -1.49 0.51 0.10 1.47 -0.00 -1.26 -4.23 117.44 112.53 1j95 n TRP 87 Ca -0.00 0.22 0.19 0.00 -0.00 0.00 0.00 57.50 57.91 1j95 n TRP 87 Cb 0.11 -0.75 0.75 0.00 -0.00 0.00 0.00 31.31 31.42 1j95 n TRP 87 CO 0.00 0.00 0.00 0.78 -0.00 0.00 0.00 177.69 178.47 1j95 h GLY 88 N -1.00 0.00 2.00 5.87 0.00 -1.49 0.40 103.07 108.85 1j95 h GLY 88 Ca -0.13 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.20 1j95 h GLY 88 CO -0.08 0.00 0.00 3.21 0.00 0.00 0.00 176.54 179.67 1j95 h ARG 89 N 0.00 0.00 0.12 4.80 3.08 -0.94 -1.64 114.38 119.80 1j95 h ARG 89 Ca 0.18 0.00 -0.18 0.00 0.07 0.00 0.00 59.98 60.04 1j95 h ARG 89 Cb 0.82 0.00 0.02 0.00 0.08 0.00 0.00 29.97 30.89 1j95 h ARG 89 CO -0.00 0.00 -0.79 0.00 -1.07 0.00 0.00 179.97 178.11 1j95 h VAL 91 N -0.33 0.72 0.08 0.00 2.07 -1.28 -1.41 116.25 116.11 1j95 h VAL 91 Ca -0.13 -0.25 -0.00 0.00 0.82 0.00 0.00 66.70 67.13 1j95 h VAL 91 Cb 1.60 -0.08 -0.00 0.00 -1.52 0.00 0.00 31.29 31.29 1j95 h VAL 91 CO 0.15 0.13 -0.07 0.00 0.02 0.00 0.00 177.57 177.80 1j95 h ALA 92 N 1.61 -0.83 -1.43 1.67 0.00 -1.25 0.30 119.26 119.34 1j95 h ALA 92 Ca 0.54 -0.03 0.42 0.00 0.00 0.00 0.00 54.91 55.84 1j95 h ALA 92 Cb 0.80 0.30 -0.07 0.00 0.00 0.00 0.00 17.79 18.82 1j95 h ALA 92 CO -0.37 -0.83 1.01 0.28 0.00 0.00 0.00 179.25 179.34 1j95 h VAL 93 N -0.15 0.27 0.10 0.00 2.07 -0.90 1.11 116.25 118.75 1j95 h VAL 93 Ca -0.01 -0.01 -0.26 0.00 0.82 0.00 0.00 66.70 67.23 1j95 h VAL 93 Cb 0.12 0.23 0.01 0.00 -1.52 0.00 0.00 31.29 30.13 1j95 h VAL 93 CO -0.01 0.01 -1.17 0.58 0.02 0.00 0.00 177.57 177.00 1j95 h VAL 94 N 0.03 1.46 0.00 2.57 2.07 -0.89 -2.74 116.25 118.75 1j95 h VAL 94 Ca 0.70 -2.87 -0.16 0.00 0.82 0.00 0.00 66.70 65.19 1j95 h VAL 94 Cb 2.70 2.80 -0.02 0.00 -1.52 0.00 0.00 31.29 35.25 1j95 h VAL 94 CO -0.06 0.84 -0.77 0.58 0.02 0.00 0.00 177.57 178.18 1j95 h VAL 95 N 0.12 1.55 0.00 2.57 2.07 0.32 -2.01 116.25 120.89 1j95 h VAL 95 Ca -0.13 -2.65 -0.00 0.00 0.82 0.00 0.00 66.70 64.75 1j95 h VAL 95 Cb 1.87 2.43 0.00 0.00 -1.52 0.00 0.00 31.29 34.07 1j95 h VAL 95 CO 0.20 0.76 -0.00 0.24 0.02 0.00 0.00 177.57 178.78 1j95 h MET 96 N 0.00 -0.00 -1.06 1.57 2.07 -0.45 -2.40 114.93 114.65 1j95 h MET 96 Ca -0.01 0.00 0.30 0.00 -2.07 0.00 0.00 59.70 57.92 1j95 h MET 96 Cb 1.37 0.00 -0.12 0.00 -1.87 0.00 0.00 31.60 30.98 1j95 h MET 96 CO 0.10 -0.00 0.65 0.28 1.07 0.00 0.00 176.91 179.01 1j95 h VAL 97 N -0.01 0.41 0.27 -2.22 2.07 -1.61 0.60 116.25 115.75 1j95 h VAL 97 Ca -0.00 -0.13 0.00 0.00 0.82 0.00 0.00 66.70 67.39 1j95 h VAL 97 Cb 0.00 -0.00 -0.04 0.00 -1.52 0.00 0.00 31.29 29.73 1j95 h VAL 97 CO 0.00 0.07 -0.50 0.00 0.02 0.00 0.00 177.57 177.16 1j95 h ALA 98 N 1.71 -1.01 -0.11 1.67 0.00 -1.38 0.97 119.26 121.11 1j95 h ALA 98 Ca 0.68 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.44 1j95 h ALA 98 Cb 1.63 0.80 -0.00 0.00 0.00 0.00 0.00 17.79 20.22 1j95 h ALA 98 CO -0.45 -1.13 0.03 0.78 0.00 0.00 0.00 179.25 178.49 1j95 h GLY 99 N -0.84 0.19 0.17 0.00 0.00 -0.44 -2.47 103.07 99.69 1j95 h GLY 99 Ca -0.02 -0.12 0.09 0.00 0.00 0.00 0.00 47.33 47.28 1j95 h GLY 99 CO -0.19 0.11 -0.03 -2.22 0.00 0.00 0.00 176.54 174.20 1j95 h ILE 100 N -0.02 0.60 0.03 2.60 2.04 -0.82 -2.39 117.51 119.55 1j95 h ILE 100 Ca 0.03 -0.03 -0.00 0.00 1.00 0.00 0.00 64.86 65.87 1j95 h ILE 100 Cb 0.24 0.52 0.00 0.00 -0.74 0.00 0.00 36.82 36.84 1j95 h ILE 100 CO -0.00 0.01 -0.01 0.74 0.00 0.00 0.00 178.15 178.89 1j95 h THR 101 N 0.08 1.08 -0.50 -0.27 2.02 -0.81 -2.41 112.91 112.09 1j95 h THR 101 Ca 0.24 -0.34 0.10 0.00 0.77 0.00 0.00 66.41 67.18 1j95 h THR 101 Cb 0.35 1.30 -0.10 0.00 -1.74 0.00 0.00 68.15 67.97 1j95 h THR 101 CO -0.42 0.09 -0.18 0.28 0.37 0.00 0.00 175.52 175.65 1j95 h SER 102 N -0.19 -0.65 -0.26 4.18 0.02 -1.03 -0.71 113.55 114.91 1j95 h SER 102 Ca -0.00 0.17 -0.03 0.00 -0.84 0.00 0.00 61.79 61.08 1j95 h SER 102 Cb 0.17 0.38 -0.01 0.00 0.14 0.00 0.00 62.40 63.08 1j95 h SER 102 CO 0.01 -0.22 0.04 -0.26 -1.14 0.00 0.00 176.83 175.26 1j95 h PHE 103 N -0.07 0.45 -0.27 3.45 -1.00 -1.45 -2.29 116.94 115.77 1j95 h PHE 103 Ca 0.24 -0.06 0.08 0.00 2.81 0.00 0.00 57.97 61.03 1j95 h PHE 103 Cb 0.44 -0.12 -0.01 0.00 3.61 0.00 0.00 35.95 39.86 1j95 h PHE 103 CO -0.47 0.54 0.34 0.78 -1.61 0.00 0.00 178.31 177.89 1j95 h GLY 104 N 0.23 0.00 1.35 -1.45 0.00 -0.80 0.48 103.07 102.89 1j95 h GLY 104 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.41 1j95 h GLY 104 CO 0.01 0.00 -0.53 -2.00 0.00 0.00 0.00 176.54 174.02 1j95 h LEU 105 N 0.00 0.00 0.00 3.11 6.46 -0.62 -1.45 115.31 122.81 1j95 h LEU 105 Ca 0.13 -0.12 -0.04 0.00 -0.12 0.00 0.00 57.88 57.73 1j95 h LEU 105 Cb 0.80 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 40.73 1j95 h LEU 105 CO -0.00 0.06 -1.12 0.52 -0.62 0.00 0.00 178.44 177.28 1j95 n VAL 106 N -2.35 0.75 0.09 1.05 0.31 0.14 -2.74 118.33 115.58 1j95 n VAL 106 Ca 0.03 -0.58 -0.13 0.00 -0.01 0.00 0.00 64.34 63.65 1j95 n VAL 106 Cb 0.47 -0.43 -0.11 0.00 -0.91 0.00 0.00 33.84 32.86 1j95 n VAL 106 CO 0.00 0.00 0.00 0.74 -1.32 0.00 0.00 176.83 176.25 1j95 h THR 107 N 0.00 1.52 0.00 2.52 2.02 -0.78 -2.55 112.91 115.64 1j95 h THR 107 Ca -0.04 -3.00 -0.09 0.00 0.77 0.00 0.00 66.41 64.06 1j95 h THR 107 Cb 1.14 2.81 -0.01 0.00 -1.74 0.00 0.00 68.15 70.35 1j95 h THR 107 CO 0.01 0.87 -0.42 0.00 0.37 0.00 0.00 175.52 176.36 1j95 h ALA 108 N 0.71 1.00 -0.03 6.16 0.00 -1.30 -1.25 119.26 124.56 1j95 h ALA 108 Ca -0.10 -0.38 -0.06 0.00 0.00 0.00 0.00 54.91 54.37 1j95 h ALA 108 Cb 1.84 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 19.56 1j95 h ALA 108 CO 0.18 0.52 -0.22 0.00 0.00 0.00 0.00 179.25 179.73 1j95 h ALA 109 N 1.58 0.06 0.00 0.00 0.00 -1.45 -2.47 119.26 116.98 1j95 h ALA 109 Ca -0.00 -0.43 -0.03 0.00 0.00 0.00 0.00 54.91 54.45 1j95 h ALA 109 Cb 0.93 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.72 1j95 h ALA 109 CO 0.05 0.07 -0.15 -0.07 0.00 0.00 0.00 179.25 179.15 1j95 h LEU 110 N -0.41 0.00 0.41 0.00 3.38 -1.39 -0.73 115.31 116.57 1j95 h LEU 110 Ca -0.02 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.93 1j95 h LEU 110 Cb 0.92 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.67 1j95 h LEU 110 CO 0.04 0.15 -0.20 0.00 0.09 0.00 0.00 178.44 178.53 1j95 h ALA 111 N 1.85 -0.55 0.00 1.53 0.00 -1.12 -1.90 119.26 119.07 1j95 h ALA 111 Ca -0.00 -0.19 -0.05 0.00 0.00 0.00 0.00 54.91 54.67 1j95 h ALA 111 Cb 0.34 0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 1j95 h ALA 111 CO 0.02 -0.65 -0.26 1.79 0.00 0.00 0.00 179.25 180.15 1j95 h THR 112 N -0.86 0.68 -0.17 0.00 1.35 -1.29 -2.07 112.91 110.54 1j95 h THR 112 Ca -0.06 -1.15 -0.14 0.00 -0.55 0.00 0.00 66.41 64.52 1j95 h THR 112 Cb 0.55 1.74 -0.01 0.00 -1.73 0.00 0.00 68.15 68.70 1j95 h THR 112 CO 0.09 0.25 -0.47 -0.25 -0.25 0.00 0.00 175.52 174.90 1j95 h TRP 113 N 0.00 0.53 0.00 4.73 7.01 -1.10 0.87 115.95 128.00 1j95 h TRP 113 Ca -0.00 -0.17 -0.13 0.00 2.11 0.00 0.00 58.89 60.70 1j95 h TRP 113 Cb 0.72 -0.11 -0.02 0.00 -2.10 0.00 0.00 29.16 27.65 1j95 h TRP 113 CO 0.00 0.83 -0.60 0.74 -2.79 0.00 0.00 178.44 176.62 1j95 h PHE 114 N 0.35 0.00 0.00 2.65 0.05 -0.94 -2.87 116.94 116.18 1j95 h PHE 114 Ca 0.02 0.00 -0.13 0.00 3.82 0.00 0.00 57.97 61.68 1j95 h PHE 114 Cb 0.96 0.00 -0.02 0.00 2.00 0.00 0.00 35.95 38.89 1j95 h PHE 114 CO 0.03 0.60 -0.87 0.28 -0.18 0.00 0.00 178.31 178.17 1j95 h VAL 115 N 0.00 0.71 -0.17 -0.55 2.07 -1.11 -3.20 116.25 114.00 1j95 h VAL 115 Ca -0.01 -2.10 -0.12 0.00 0.82 0.00 0.00 66.70 65.29 1j95 h VAL 115 Cb 1.34 2.25 -0.01 0.00 -1.52 0.00 0.00 31.29 33.35 1j95 h VAL 115 CO 0.08 0.40 -0.43 1.23 0.02 0.00 0.00 177.57 178.87 1j95 h GLY 116 N 3.59 0.43 -0.65 2.17 0.00 0.92 -0.26 103.07 109.27 1j95 h GLY 116 Ca -0.06 -0.43 0.00 0.00 0.00 0.00 0.00 47.33 46.84 1j95 h GLY 116 CO 0.06 0.38 0.00 -0.96 0.00 0.00 0.00 176.54 176.02 1j95 n ARG 117 N -4.01 1.71 -0.00 4.80 1.85 -1.10 -3.39 116.66 116.51 1j95 n ARG 117 Ca -0.02 -1.04 0.05 0.00 -1.00 0.00 0.00 57.85 55.84 1j95 n ARG 117 Cb 0.51 -1.45 -0.07 0.00 -1.05 0.00 0.00 32.46 30.40 1j95 n ARG 117 CO 0.00 0.00 0.00 0.39 -0.01 0.00 0.00 177.63 178.01 1j95 n GLU 118 N 0.26 1.59 0.03 2.89 -0.58 -1.02 -3.35 120.64 120.46 1j95 n GLU 118 Ca 0.18 -0.06 0.13 0.00 -0.42 0.00 0.00 57.16 56.99 1j95 n GLU 118 Cb 0.35 -1.16 0.51 0.00 -0.57 0.00 0.00 31.44 30.58 1j95 n GLU 118 CO 0.00 0.00 0.00 0.94 -0.48 0.00 0.00 177.13 177.59 1j95 n GLN 119 N -1.63 0.08 -0.03 3.49 -0.06 -0.14 -3.91 117.38 115.18 1j95 n GLN 119 Ca -0.00 0.06 -0.03 0.00 -2.00 0.00 0.00 57.00 55.03 1j95 n GLN 119 Cb 0.24 -1.59 -0.01 0.00 -4.06 0.00 0.00 30.24 24.82 1j95 n GLN 119 CO 0.00 0.00 0.00 0.39 -0.20 0.00 0.00 177.06 177.25 1j95 n GLU 120 N -1.73 0.18 0.00 3.69 1.02 -1.24 -5.09 120.64 117.47 1j95 n GLU 120 Ca 0.06 0.20 0.10 0.00 -0.02 0.00 0.00 57.16 57.50 1j95 n GLU 120 Cb 0.37 -0.95 0.57 0.00 -0.02 0.00 0.00 31.44 31.41 1j95 n GLU 120 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85