#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1nr3 n ARG 2 N 0.00 -0.41 -1.92 2.12 0.63 -1.26 -4.25 116.66 111.58 1nr3 n ARG 2 Ca 0.00 1.44 -0.42 0.00 -0.92 0.00 0.00 57.85 57.95 1nr3 n ARG 2 Cb 0.00 -2.11 -0.03 0.00 0.45 0.00 0.00 32.46 30.77 1nr3 n ARG 2 CO 0.00 0.00 0.00 -1.83 -2.51 0.00 0.00 177.63 173.29 1nr3 s GLU 3 N -5.50 4.21 1.00 -0.14 -1.05 -1.26 -4.93 118.70 111.03 1nr3 s GLU 3 Ca -0.11 2.38 -0.18 0.00 -0.15 0.00 0.00 54.97 56.90 1nr3 s GLU 3 Cb 0.11 -3.14 -0.11 0.00 -0.44 0.00 0.00 34.13 30.55 1nr3 s GLU 3 CO 0.59 -0.60 -0.68 2.89 0.95 0.00 0.00 175.26 178.42 1nr3 n ARG 4 N 3.77 -0.16 0.00 -4.83 0.00 -1.26 -4.61 116.66 109.57 1nr3 n ARG 4 Ca 0.13 -0.04 0.00 0.00 -0.00 0.00 0.00 57.85 57.94 1nr3 n ARG 4 Cb 0.38 -1.20 0.00 0.00 -0.00 0.00 0.00 32.46 31.64 1nr3 n ARG 4 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1nr3 n GLY 5 N 3.03 0.58 4.32 2.89 0.00 -1.26 -4.76 105.19 110.00 1nr3 n GLY 5 Ca -0.00 -0.91 -0.37 0.00 0.00 0.00 0.00 46.02 44.74 1nr3 n GLY 5 CO 0.00 0.00 0.00 -2.67 0.00 0.00 0.00 173.32 170.65 1nr3 n TRP 6 N 1.88 -1.47 0.00 1.61 4.27 -1.26 -4.86 117.44 117.61 1nr3 n TRP 6 Ca 0.00 0.73 0.00 0.00 -3.89 0.00 0.00 57.50 54.34 1nr3 n TRP 6 Cb 0.00 -2.63 0.00 0.00 -1.36 0.00 0.00 31.31 27.32 1nr3 n TRP 6 CO 0.00 0.00 0.00 0.45 -2.29 0.00 0.00 177.69 175.85 1nr3 n SER 7 N -2.65 0.00 -2.73 -0.67 2.88 -1.26 -4.82 113.62 104.36 1nr3 n SER 7 Ca -0.00 0.49 -0.08 0.00 -1.33 0.00 0.00 58.87 57.94 1nr3 n SER 7 Cb 0.52 -0.22 0.09 0.00 -0.75 0.00 0.00 64.21 63.85 1nr3 n SER 7 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1nr3 n GLN 8 N -1.17 1.12 0.00 -1.46 10.64 -1.26 -4.84 117.38 120.42 1nr3 n GLN 8 Ca 0.00 -2.09 0.00 0.00 -1.83 0.00 0.00 57.00 53.08 1nr3 n GLN 8 Cb 0.00 -0.57 0.00 0.00 -0.86 0.00 0.00 30.24 28.81 1nr3 n GLN 8 CO 0.00 0.00 0.00 1.63 -1.83 0.00 0.00 177.06 176.86 1nr3 n LYS 9 N -0.19 0.00 0.00 2.61 4.76 -1.26 -5.01 118.16 119.07 1nr3 n LYS 9 Ca 0.03 0.22 0.00 0.00 -2.87 0.00 0.00 58.31 55.69 1nr3 n LYS 9 Cb 0.79 -1.00 0.00 0.00 -1.84 0.00 0.00 35.03 32.98 1nr3 n LYS 9 CO 0.00 0.00 0.00 1.17 -1.37 0.00 0.00 177.40 177.20 1nr3 n LYS 10 N -1.16 0.00 0.00 1.97 4.81 -1.26 -4.89 118.16 117.63 1nr3 n LYS 10 Ca 0.00 0.00 0.09 0.00 -0.87 0.00 0.00 58.31 57.53 1nr3 n LYS 10 Cb 0.00 0.00 0.50 0.00 0.02 0.00 0.00 35.03 35.55 1nr3 n LYS 10 CO 0.00 0.00 0.00 -0.89 1.17 0.00 0.00 177.40 177.68 1nr3 n ILE 11 N -0.55 0.35 -0.37 3.15 5.41 -1.26 -3.36 119.36 122.72 1nr3 n ILE 11 Ca 0.00 0.09 0.38 0.00 1.00 0.00 0.00 62.75 64.21 1nr3 n ILE 11 Cb 0.00 -0.77 0.68 0.00 -0.71 0.00 0.00 39.64 38.83 1nr3 n ILE 11 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1nr3 h ALA 12 N 2.96 3.22 0.48 -1.39 0.00 -1.92 0.64 119.26 123.25 1nr3 h ALA 12 Ca 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.84 1nr3 h ALA 12 Cb 0.14 0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.04 1nr3 h ALA 12 CO 0.00 -1.80 -0.23 0.00 0.00 0.00 0.00 179.25 177.21 1nr3 h ARG 13 N 0.00 -0.63 0.00 0.00 2.47 -1.91 0.36 114.38 114.67 1nr3 h ARG 13 Ca 0.63 0.04 -0.01 0.00 -1.26 0.00 0.00 59.98 59.38 1nr3 h ARG 13 Cb 2.87 0.14 -0.00 0.00 -1.65 0.00 0.00 29.97 31.33 1nr3 h ARG 13 CO -0.01 -0.32 -0.03 1.49 0.56 0.00 0.00 179.97 181.66 1nr3 h GLU 14 N -0.93 0.00 0.12 0.04 4.57 -0.09 -1.32 114.58 116.98 1nr3 h GLU 14 Ca -0.07 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.11 1nr3 h GLU 14 Cb 0.59 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.19 1nr3 h GLU 14 CO 0.11 0.03 -0.06 -0.07 -1.18 0.00 0.00 179.01 177.84 1nr3 h LEU 15 N 0.00 -0.14 -1.94 1.64 4.07 -0.78 -2.16 115.31 116.00 1nr3 h LEU 15 Ca -0.00 -0.08 0.27 0.00 0.08 0.00 0.00 57.88 58.16 1nr3 h LEU 15 Cb 0.14 0.04 -0.04 0.00 1.08 0.00 0.00 40.66 41.87 1nr3 h LEU 15 CO 0.00 0.38 0.68 0.07 -1.08 0.00 0.00 178.44 178.49 1nr3 h LYS 16 N -1.03 0.04 0.00 1.13 2.10 -0.04 1.39 116.57 120.16 1nr3 h LYS 16 Ca -0.02 -0.00 -0.14 0.00 -2.00 0.00 0.00 60.65 58.49 1nr3 h LYS 16 Cb 0.21 -0.01 -0.02 0.00 -0.90 0.00 0.00 32.23 31.51 1nr3 h LYS 16 CO 0.03 0.03 -0.66 1.15 -2.00 0.00 0.00 179.45 178.00 1nr3 h THR 17 N 0.04 1.22 -3.36 0.07 2.02 -1.28 -3.43 112.91 108.18 1nr3 h THR 17 Ca 0.46 -2.47 -0.58 0.00 0.77 0.00 0.00 66.41 64.59 1nr3 h THR 17 Cb 1.77 2.43 -0.07 0.00 -1.74 0.00 0.00 68.15 70.53 1nr3 h THR 17 CO -0.03 0.64 0.19 0.28 0.37 0.00 0.00 175.52 176.98 1nr3 s THR 18 N -3.09 4.99 0.00 3.16 -1.32 0.48 -4.88 115.64 114.98 1nr3 s THR 18 Ca 0.02 1.40 0.00 0.00 -1.21 0.00 0.00 61.69 61.90 1nr3 s THR 18 Cb 0.10 -4.03 0.00 0.00 -1.51 0.00 0.00 72.50 67.05 1nr3 s THR 18 CO 0.76 0.13 0.00 -2.11 -2.21 0.00 0.00 174.62 171.19 1nr3 n ARG 19 N 4.69 0.00 -0.74 7.08 1.85 -1.26 -4.76 116.66 123.52 1nr3 n ARG 19 Ca 0.00 0.00 -0.21 0.00 -1.00 0.00 0.00 57.85 56.65 1nr3 n ARG 19 Cb 0.50 0.00 -0.03 0.00 -1.05 0.00 0.00 32.46 31.88 1nr3 n ARG 19 CO 0.00 0.00 0.00 1.04 -0.01 0.00 0.00 177.63 178.66 1nr3 n GLN 20 N 0.00 2.02 -2.11 2.89 6.02 -1.26 -4.36 117.38 120.58 1nr3 n GLN 20 Ca 0.00 -1.37 -0.08 0.00 -0.01 0.00 0.00 57.00 55.54 1nr3 n GLN 20 Cb 0.00 -2.38 -0.01 0.00 1.02 0.00 0.00 30.24 28.87 1nr3 n GLN 20 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 177.06 176.14 1nr3 n ASN 21 N 4.00 -2.63 -0.80 1.08 4.13 -1.26 -4.71 115.26 115.06 1nr3 n ASN 21 Ca 0.43 0.27 0.08 0.00 1.68 0.00 0.00 54.58 57.05 1nr3 n ASN 21 Cb 0.18 -2.38 0.15 0.00 -1.54 0.00 0.00 39.78 36.19 1nr3 n ASN 21 CO 0.00 0.00 0.00 0.55 0.28 0.00 0.00 177.26 178.09 1nr3 n VAL 22 N -2.63 0.55 0.00 2.41 3.14 -1.26 -4.94 118.33 115.60 1nr3 n VAL 22 Ca -0.09 -0.78 0.00 0.00 -2.96 0.00 0.00 64.34 60.51 1nr3 n VAL 22 Cb 0.48 0.87 0.00 0.00 -1.06 0.00 0.00 33.84 34.14 1nr3 n VAL 22 CO 0.00 0.00 0.00 -0.24 -6.46 0.00 0.00 176.83 170.13 1nr3 n SER 23 N 0.94 0.00 -3.96 6.55 2.88 -1.26 -4.94 113.62 113.84 1nr3 n SER 23 Ca 0.13 0.00 -0.38 0.00 -1.33 0.00 0.00 58.87 57.29 1nr3 n SER 23 Cb 0.46 0.00 0.01 0.00 -0.75 0.00 0.00 64.21 63.93 1nr3 n SER 23 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1nr3 n ALA 24 N 0.00 -2.48 0.09 -1.46 0.00 -1.26 -4.83 120.51 110.57 1nr3 n ALA 24 Ca 0.00 -0.43 -0.05 0.00 0.00 0.00 0.00 53.44 52.96 1nr3 n ALA 24 Cb 0.00 -2.86 0.12 0.00 0.00 0.00 0.00 19.45 16.72 1nr3 n ALA 24 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 1nr3 h ILE 25 N -2.25 1.39 -0.06 0.00 2.04 -1.96 -1.01 117.51 115.66 1nr3 h ILE 25 Ca -0.69 -2.00 -0.02 0.00 1.00 0.00 0.00 64.86 63.15 1nr3 h ILE 25 Cb 1.39 2.02 -0.00 0.00 -0.74 0.00 0.00 36.82 39.49 1nr3 h ILE 25 CO 0.53 0.59 -0.02 1.05 0.00 0.00 0.00 178.15 180.30 1nr3 h GLU 26 N 0.16 0.12 0.34 2.37 -0.00 -1.98 0.37 114.58 115.96 1nr3 h GLU 26 Ca -0.01 -0.05 -0.02 0.00 -0.00 0.00 0.00 59.36 59.29 1nr3 h GLU 26 Cb 1.11 -0.01 0.00 0.00 -0.00 0.00 0.00 28.75 29.86 1nr3 h GLU 26 CO 0.09 0.47 -0.16 0.00 -0.00 0.00 0.00 179.01 179.41 1nr3 h ARG 27 N -0.23 -0.43 0.54 1.06 2.47 -1.92 -0.88 114.38 114.98 1nr3 h ARG 27 Ca 0.02 0.03 -0.02 0.00 -1.26 0.00 0.00 59.98 58.75 1nr3 h ARG 27 Cb 0.43 0.10 -0.01 0.00 -1.65 0.00 0.00 29.97 28.84 1nr3 h ARG 27 CO 0.01 -0.19 -0.36 0.87 0.56 0.00 0.00 179.97 180.85 1nr3 h LYS 28 N -0.61 -0.84 -0.47 0.04 1.79 -1.24 0.24 116.57 115.49 1nr3 h LYS 28 Ca -0.05 0.06 0.05 0.00 -2.18 0.00 0.00 60.65 58.53 1nr3 h LYS 28 Cb 0.44 0.19 -0.07 0.00 -1.58 0.00 0.00 32.23 31.21 1nr3 h LYS 28 CO 0.08 -0.56 -0.40 0.00 -1.08 0.00 0.00 179.45 177.49 1nr3 h ALA 29 N -0.51 -0.52 -0.02 3.86 0.00 -0.26 1.46 119.26 123.28 1nr3 h ALA 29 Ca -0.06 0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1nr3 h ALA 29 Cb 0.72 1.12 -0.00 0.00 0.00 0.00 0.00 17.79 19.63 1nr3 h ALA 29 CO 0.04 -0.75 0.09 1.98 0.00 0.00 0.00 179.25 180.61 1nr3 h MET 30 N -0.15 0.00 -1.99 0.00 4.05 -1.02 -1.81 114.93 114.02 1nr3 h MET 30 Ca 0.08 0.00 -0.15 0.00 -0.28 0.00 0.00 59.70 59.34 1nr3 h MET 30 Cb 0.35 0.00 -0.06 0.00 -0.80 0.00 0.00 31.60 31.10 1nr3 h MET 30 CO -0.53 0.00 -0.20 0.39 0.23 0.00 0.00 176.91 176.80 1nr3 n GLU 31 N -3.16 1.72 -3.44 0.39 -0.58 0.50 -4.66 120.64 111.41 1nr3 n GLU 31 Ca -0.02 -0.79 -0.23 0.00 -0.42 0.00 0.00 57.16 55.70 1nr3 n GLU 31 Cb 0.16 -1.70 -0.02 0.00 -0.57 0.00 0.00 31.44 29.31 1nr3 n GLU 31 CO 0.00 0.00 0.00 0.09 -0.48 0.00 0.00 177.13 176.74 1nr3 n ASN 32 N 2.04 -2.72 -4.46 1.62 3.02 -1.05 -4.82 115.26 108.90 1nr3 n ASN 32 Ca 0.30 -0.39 -0.35 0.00 -0.03 0.00 0.00 54.58 54.10 1nr3 n ASN 32 Cb 0.76 -2.31 0.08 0.00 -0.61 0.00 0.00 39.78 37.70 1nr3 n ASN 32 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1nr3 n ILE 33 N -3.66 1.47 0.23 2.41 3.06 -0.71 -4.89 119.36 117.27 1nr3 n ILE 33 Ca 0.02 -0.36 0.00 0.00 -2.50 0.00 0.00 62.75 59.91 1nr3 n ILE 33 Cb 0.51 -0.73 0.00 0.00 0.54 0.00 0.00 39.64 39.96 1nr3 n ILE 33 CO 0.00 0.00 0.00 1.21 -2.50 0.00 0.00 176.55 175.26 1nr3 n GLU 34 N -0.96 0.00 0.00 9.51 2.13 -1.26 -4.99 120.64 125.08 1nr3 n GLU 34 Ca 0.09 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.91 1nr3 n GLU 34 Cb 0.51 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.22 1nr3 n GLU 34 CO 0.00 0.00 0.00 0.36 -0.41 0.00 0.00 177.13 177.08 1nr3 n LYS 35 N -3.47 0.00 0.10 5.31 2.85 -1.26 -5.06 118.16 116.63 1nr3 n LYS 35 Ca 0.00 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.26 1nr3 n LYS 35 Cb 0.00 0.00 0.00 0.00 -0.65 0.00 0.00 35.03 34.38 1nr3 n LYS 35 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 177.40 177.80 1nr3 n SER 36 N 0.00 -0.44 -0.32 -5.58 2.88 -1.26 -4.88 113.62 104.03 1nr3 n SER 36 Ca 0.00 0.35 0.05 0.00 -1.33 0.00 0.00 58.87 57.94 1nr3 n SER 36 Cb 0.00 0.56 0.25 0.00 -0.75 0.00 0.00 64.21 64.27 1nr3 n SER 36 CO 0.00 0.00 0.00 -0.09 -1.23 0.00 0.00 175.04 173.72 1nr3 h ARG 37 N 0.00 0.98 -7.01 -1.46 9.65 -2.02 -3.45 114.38 111.07 1nr3 h ARG 37 Ca 0.00 -0.06 -0.60 0.00 -1.10 0.00 0.00 59.98 58.22 1nr3 h ARG 37 Cb 0.00 -0.22 -0.23 0.00 -1.39 0.00 0.00 29.97 28.13 1nr3 h ARG 37 CO 0.00 0.65 -0.94 0.27 2.80 0.00 0.00 179.97 182.75 1nr3 n ASN 38 N -4.52 -0.13 0.00 -3.80 6.94 -1.26 -4.88 115.26 107.61 1nr3 n ASN 38 Ca 0.15 -1.22 0.00 0.00 -0.02 0.00 0.00 54.58 53.49 1nr3 n ASN 38 Cb 0.24 -1.88 0.00 0.00 -2.36 0.00 0.00 39.78 35.78 1nr3 n ASN 38 CO 0.00 0.00 0.00 0.41 -1.03 0.00 0.00 177.26 176.64 1nr3 n THR 39 N -4.43 0.00 -0.07 5.53 -1.04 -1.26 -1.27 114.28 111.73 1nr3 n THR 39 Ca -0.20 0.16 0.25 0.00 -2.04 0.00 0.00 64.05 62.22 1nr3 n THR 39 Cb 0.63 -0.37 0.60 0.00 -1.82 0.00 0.00 70.33 69.37 1nr3 n THR 39 CO 0.00 0.00 0.00 0.17 -0.64 0.00 0.00 175.07 174.60 1nr3 h LEU 40 N 0.00 0.00 0.27 -4.42 -0.00 -1.90 0.50 115.31 109.77 1nr3 h LEU 40 Ca 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 57.88 57.87 1nr3 h LEU 40 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 40.66 1nr3 h LEU 40 CO 0.00 0.00 -0.13 -0.78 -0.00 0.00 0.00 178.44 177.53 1nr3 h ASP 41 N 0.00 -0.31 -1.00 0.17 1.82 -1.94 0.24 116.42 115.40 1nr3 h ASP 41 Ca 0.35 -0.21 0.21 0.00 -0.39 0.00 0.00 57.03 56.99 1nr3 h ASP 41 Cb 2.03 0.08 -0.10 0.00 0.68 0.00 0.00 39.33 42.02 1nr3 h ASP 41 CO -0.00 0.16 0.62 0.15 -1.61 0.00 0.00 179.24 178.55 1nr3 h PHE 42 N -0.91 0.96 0.00 0.28 3.57 0.13 0.61 116.94 121.59 1nr3 h PHE 42 Ca -0.04 0.03 -0.15 0.00 3.53 0.00 0.00 57.97 61.34 1nr3 h PHE 42 Cb 0.51 -0.29 -0.02 0.00 2.79 0.00 0.00 35.95 38.94 1nr3 h PHE 42 CO 0.05 0.18 -0.73 -0.24 -2.23 0.00 0.00 178.31 175.34 1nr3 h VAL 43 N 0.66 1.30 -0.68 1.41 3.04 -1.31 -3.16 116.25 117.51 1nr3 h VAL 43 Ca 0.58 -2.71 0.01 0.00 -1.01 0.00 0.00 66.70 63.57 1nr3 h VAL 43 Cb 1.05 2.56 -0.03 0.00 -2.01 0.00 0.00 31.29 32.86 1nr3 h VAL 43 CO -0.37 0.72 0.45 0.11 -1.01 0.00 0.00 177.57 177.46 1nr3 h LYS 44 N 0.00 0.90 -0.74 4.17 1.57 0.37 -1.95 116.57 120.89 1nr3 h LYS 44 Ca -0.01 -0.06 0.17 0.00 -1.87 0.00 0.00 60.65 58.88 1nr3 h LYS 44 Cb 1.50 -0.20 -0.12 0.00 0.08 0.00 0.00 32.23 33.49 1nr3 h LYS 44 CO 0.09 0.60 0.13 1.03 -0.57 0.00 0.00 179.45 180.73 1nr3 h SER 45 N 0.92 -0.09 -0.96 0.86 0.87 -1.22 -0.19 113.55 113.75 1nr3 h SER 45 Ca 0.25 0.16 0.14 0.00 -1.23 0.00 0.00 61.79 61.11 1nr3 h SER 45 Cb -0.10 0.24 -0.15 0.00 -0.44 0.00 0.00 62.40 61.95 1nr3 h SER 45 CO -0.05 -0.08 -0.42 0.18 -0.53 0.00 0.00 176.83 175.93 1nr3 n LEU 46 N -5.21 -0.71 -2.55 2.23 4.77 -0.73 -4.85 117.00 109.94 1nr3 n LEU 46 Ca 0.14 1.69 -0.07 0.00 -0.03 0.00 0.00 56.01 57.75 1nr3 n LEU 46 Cb 0.47 -0.35 0.03 0.00 -2.33 0.00 0.00 43.42 41.24 1nr3 n LEU 46 CO 0.10 -1.49 0.08 0.29 -1.33 0.00 0.00 177.39 175.04 1nr3 n LYS 47 N -5.38 -1.23 -3.83 3.23 5.02 -0.08 -5.02 118.16 110.86 1nr3 n LYS 47 Ca 0.08 0.71 -0.36 0.00 -2.02 0.00 0.00 58.31 56.72 1nr3 n LYS 47 Cb 0.36 -4.18 -0.06 0.00 -0.02 0.00 0.00 35.03 31.13 1nr3 n LYS 47 CO 0.00 0.00 0.00 -1.12 -0.52 0.00 0.00 177.40 175.76 1nr3 s SER 48 N -3.06 6.44 0.46 4.39 0.01 -1.25 -4.80 113.70 115.89 1nr3 s SER 48 Ca 0.20 0.50 -0.21 0.00 1.31 0.00 0.00 55.95 57.75 1nr3 s SER 48 Cb -0.03 -2.07 -0.09 0.00 0.21 0.00 0.00 66.02 64.04 1nr3 s SER 48 CO 0.46 0.35 1.04 -2.16 0.41 0.00 0.00 173.24 173.34 1nr3 s PRO 49 N -1.34 3.91 -0.01 12.44 0.04 -1.22 -4.36 135.00 144.46 1nr3 s PRO 49 Ca 0.20 1.41 -0.08 0.00 0.04 0.00 0.00 61.00 62.58 1nr3 s PRO 49 Cb -0.13 -2.23 0.00 0.00 0.04 0.00 0.00 34.50 32.19 1nr3 s PRO 49 CO 0.10 -0.34 0.15 0.08 0.04 0.00 0.00 177.00 177.03 1nr3 s VAL 50 N -1.88 0.07 -0.12 -0.36 1.01 0.72 -4.98 120.40 114.86 1nr3 s VAL 50 Ca 0.64 -0.58 -0.08 0.00 0.00 0.00 0.00 61.98 61.97 1nr3 s VAL 50 Cb -0.18 -0.42 0.04 0.00 0.00 0.00 0.00 36.38 35.82 1nr3 s VAL 50 CO 0.22 -0.32 0.30 0.00 0.00 0.00 0.00 175.10 175.30 1nr3 s ARG 51 N -1.17 0.29 -0.08 2.72 3.03 -1.26 -1.20 118.95 121.27 1nr3 s ARG 51 Ca -0.13 0.55 -0.25 0.00 2.03 0.00 0.00 55.73 57.93 1nr3 s ARG 51 Cb -0.07 -0.01 0.06 0.00 -1.03 0.00 0.00 34.95 33.90 1nr3 s ARG 51 CO 0.02 -0.12 0.58 0.96 -1.13 0.00 0.00 175.30 175.60 1nr3 s ILE 52 N 0.94 0.01 0.07 4.99 -4.36 -0.59 -4.69 121.20 117.58 1nr3 s ILE 52 Ca -0.06 -0.11 -0.02 0.00 -0.26 0.00 0.00 60.65 60.19 1nr3 s ILE 52 Cb -0.07 -0.88 -0.04 0.00 1.25 0.00 0.00 42.46 42.71 1nr3 s ILE 52 CO -0.07 -0.06 0.26 -0.22 0.24 0.00 0.00 174.94 175.09 1nr3 s LEU 53 N -0.91 4.34 -0.12 0.37 0.20 -1.26 -1.28 118.68 120.01 1nr3 s LEU 53 Ca -0.09 0.40 -0.01 0.00 0.69 0.00 0.00 54.13 55.12 1nr3 s LEU 53 Cb -0.02 -2.98 -0.02 0.00 -0.43 0.00 0.00 46.19 42.74 1nr3 s LEU 53 CO 0.07 0.16 -0.09 0.00 -0.29 0.00 0.00 176.35 176.20 1nr3 n ARG 55 N 3.16 1.59 -1.62 0.00 5.12 -1.26 -1.60 116.66 122.05 1nr3 n ARG 55 Ca -0.18 -1.20 -0.47 0.00 -1.93 0.00 0.00 57.85 54.07 1nr3 n ARG 55 Cb 0.53 0.32 -0.04 0.00 -1.16 0.00 0.00 32.46 32.11 1nr3 n ARG 55 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 1nr3 n ARG 56 N -0.42 1.55 0.31 5.56 1.74 -1.25 -4.46 116.66 119.69 1nr3 n ARG 56 Ca -0.07 0.55 0.19 0.00 -0.77 0.00 0.00 57.85 57.75 1nr3 n ARG 56 Cb 0.21 -2.12 1.00 0.00 -1.02 0.00 0.00 32.46 30.53 1nr3 n ARG 56 CO 0.00 0.00 0.00 0.78 -1.52 0.00 0.00 177.63 176.89 1nr3 h GLY 57 N 3.81 0.00 1.77 -0.13 0.00 -1.81 0.71 103.07 107.42 1nr3 h GLY 57 Ca -0.44 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.89 1nr3 h GLY 57 CO 0.73 0.00 0.00 1.34 0.00 0.00 0.00 176.54 178.61 1nr3 n ASP 58 N -2.88 0.00 0.00 0.19 2.03 -1.26 -2.75 116.55 111.89 1nr3 n ASP 58 Ca -0.02 0.19 0.00 0.00 0.52 0.00 0.00 54.79 55.48 1nr3 n ASP 58 Cb 0.16 -0.39 0.00 0.00 -0.72 0.00 0.00 41.12 40.17 1nr3 n ASP 58 CO 0.00 0.00 0.00 1.07 -1.92 0.00 0.00 177.20 176.35 1nr3 n THR 59 N -1.39 0.42 -0.23 5.18 5.66 0.24 -4.76 114.28 119.40 1nr3 n THR 59 Ca 0.09 -0.52 -0.00 0.00 -3.05 0.00 0.00 64.05 60.57 1nr3 n THR 59 Cb 0.25 0.92 0.12 0.00 -1.55 0.00 0.00 70.33 70.06 1nr3 n THR 59 CO 0.00 0.00 0.00 0.25 -3.05 0.00 0.00 175.07 172.27 1nr3 h LEU 60 N 0.00 0.44 -0.50 1.09 5.85 -1.07 1.24 115.31 122.35 1nr3 h LEU 60 Ca 0.00 0.05 0.10 0.00 0.84 0.00 0.00 57.88 58.87 1nr3 h LEU 60 Cb 0.51 -0.02 -0.09 0.00 0.37 0.00 0.00 40.66 41.43 1nr3 h LEU 60 CO 0.00 0.26 -0.05 -2.24 -0.34 0.00 0.00 178.44 176.07 1nr3 h ASP 61 N 0.58 -0.32 0.17 1.25 2.03 -1.86 0.76 116.42 119.03 1nr3 h ASP 61 Ca 0.32 0.13 -0.20 0.00 -0.73 0.00 0.00 57.03 56.55 1nr3 h ASP 61 Cb 0.31 0.25 0.00 0.00 -0.83 0.00 0.00 39.33 39.06 1nr3 h ASP 61 CO -0.24 -0.12 -0.77 -0.08 -1.03 0.00 0.00 179.24 177.00 1nr3 h GLU 62 N 0.06 0.50 0.00 4.15 4.81 -1.53 -2.85 114.58 119.72 1nr3 h GLU 62 Ca 0.25 -0.43 -0.01 0.00 -0.13 0.00 0.00 59.36 59.04 1nr3 h GLU 62 Cb 0.38 0.09 -0.00 0.00 0.63 0.00 0.00 28.75 29.86 1nr3 h GLU 62 CO -0.46 1.06 -0.05 0.97 -0.73 0.00 0.00 179.01 179.79 1nr3 h ILE 63 N 0.33 0.37 -0.11 2.32 -0.00 0.32 -1.60 117.51 119.13 1nr3 h ILE 63 Ca -0.04 -0.30 -0.02 0.00 -0.00 0.00 0.00 64.86 64.50 1nr3 h ILE 63 Cb 1.37 1.21 -0.00 0.00 -0.00 0.00 0.00 36.82 39.40 1nr3 h ILE 63 CO 0.14 0.05 0.01 0.40 -0.00 0.00 0.00 178.15 178.75 1nr3 h ILE 64 N 0.00 1.24 -0.32 2.19 1.08 0.71 1.16 117.51 123.56 1nr3 h ILE 64 Ca -0.00 -0.76 -0.08 0.00 -0.39 0.00 0.00 64.86 63.63 1nr3 h ILE 64 Cb 0.21 1.52 -0.02 0.00 -3.07 0.00 0.00 36.82 35.46 1nr3 h ILE 64 CO 0.01 0.22 -0.15 0.07 -0.69 0.00 0.00 178.15 177.61 1nr3 h LYS 65 N -0.06 0.56 -0.10 2.37 2.10 -1.41 0.52 116.57 120.55 1nr3 h LYS 65 Ca 0.03 -0.18 -0.20 0.00 -2.00 0.00 0.00 60.65 58.30 1nr3 h LYS 65 Cb 0.33 -0.05 0.00 0.00 -0.90 0.00 0.00 32.23 31.61 1nr3 h LYS 65 CO 0.00 0.69 -0.77 0.00 -2.00 0.00 0.00 179.45 177.37 1nr3 h ARG 66 N 0.51 0.56 -0.18 0.07 2.47 -1.06 -3.13 114.38 113.62 1nr3 h ARG 66 Ca 0.09 -0.47 -0.16 0.00 -1.26 0.00 0.00 59.98 58.17 1nr3 h ARG 66 Cb 0.56 0.10 0.00 0.00 -1.65 0.00 0.00 29.97 28.98 1nr3 h ARG 66 CO 0.04 1.10 -0.53 -0.07 0.56 0.00 0.00 179.97 181.07 1nr3 h LEU 67 N 0.38 0.78 -0.90 3.04 3.38 0.17 -3.10 115.31 119.06 1nr3 h LEU 67 Ca -0.05 -0.59 0.23 0.00 0.09 0.00 0.00 57.88 57.57 1nr3 h LEU 67 Cb 1.38 -0.23 -0.13 0.00 0.09 0.00 0.00 40.66 41.77 1nr3 h LEU 67 CO 0.14 1.23 0.36 0.17 0.09 0.00 0.00 178.44 180.43 1nr3 h LEU 68 N 0.37 0.25 -2.15 1.67 8.10 0.03 1.93 115.31 125.51 1nr3 h LEU 68 Ca -0.01 0.17 0.07 0.00 0.11 0.00 0.00 57.88 58.21 1nr3 h LEU 68 Cb 1.15 0.17 -0.01 0.00 -0.44 0.00 0.00 40.66 41.53 1nr3 h LEU 68 CO 0.11 -0.06 0.29 -0.33 -4.11 0.00 0.00 178.44 174.34 1nr3 h GLU 69 N 0.33 0.00 0.07 0.17 5.08 -1.49 2.40 114.58 121.15 1nr3 h GLU 69 Ca 0.57 0.00 -0.37 0.00 -1.00 0.00 0.00 59.36 58.56 1nr3 h GLU 69 Cb 1.12 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.34 1nr3 h GLU 69 CO -0.57 0.00 -2.17 0.39 -1.00 0.00 0.00 179.01 175.66 1nr3 n GLU 70 N -3.68 0.71 -0.02 2.33 -0.58 0.61 -3.99 120.64 116.02 1nr3 n GLU 70 Ca 0.03 0.23 -0.01 0.00 -0.42 0.00 0.00 57.16 56.99 1nr3 n GLU 70 Cb 0.42 -1.64 -0.00 0.00 -0.57 0.00 0.00 31.44 29.65 1nr3 n GLU 70 CO 0.00 0.00 0.00 0.77 -0.48 0.00 0.00 177.13 177.42 1nr3 h SER 71 N -0.02 0.00 -1.60 1.62 0.02 0.91 -3.28 113.55 111.20 1nr3 h SER 71 Ca -0.49 0.00 0.50 0.00 -0.84 0.00 0.00 61.79 60.97 1nr3 h SER 71 Cb 1.95 0.00 -0.11 0.00 0.14 0.00 0.00 62.40 64.38 1nr3 h SER 71 CO 0.00 0.19 1.10 -3.20 -1.14 0.00 0.00 176.83 173.77 1nr3 n ASN 72 N -2.88 0.11 0.51 3.07 2.85 0.80 0.15 115.26 119.86 1nr3 n ASN 72 Ca -0.01 1.16 -0.20 0.00 -0.11 0.00 0.00 54.58 55.41 1nr3 n ASN 72 Cb 0.05 -0.57 -0.10 0.00 1.24 0.00 0.00 39.78 40.40 1nr3 n ASN 72 CO 0.00 0.00 0.00 0.11 -2.11 0.00 0.00 177.26 175.26 1nr3 h LYS 73 N 0.00 -1.25 -0.11 1.20 1.79 -1.58 -2.38 116.57 114.24 1nr3 h LYS 73 Ca 0.88 0.08 0.00 0.00 -2.18 0.00 0.00 60.65 59.43 1nr3 h LYS 73 Cb 3.16 0.28 0.00 0.00 -1.58 0.00 0.00 32.23 34.09 1nr3 h LYS 73 CO -0.25 -0.83 0.00 -0.85 -1.08 0.00 0.00 179.45 176.45 1nr3 n GLU 74 N -5.64 1.32 -4.04 3.15 -0.00 0.34 -4.84 120.64 110.93 1nr3 n GLU 74 Ca -0.16 -0.50 -0.23 0.00 -0.00 0.00 0.00 57.16 56.27 1nr3 n GLU 74 Cb 0.51 -1.22 -0.06 0.00 -0.00 0.00 0.00 31.44 30.68 1nr3 n GLU 74 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1nr3 n GLY 75 N 0.83 3.51 3.95 -1.84 0.00 0.39 -5.06 105.19 106.97 1nr3 n GLY 75 Ca 0.10 -2.19 -0.24 0.00 0.00 0.00 0.00 46.02 43.69 1nr3 n GLY 75 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 1nr3 s ILE 76 N -2.67 5.17 -0.99 -0.61 -1.16 -1.26 -4.71 121.20 114.97 1nr3 s ILE 76 Ca 0.10 -0.57 -0.31 0.00 -0.51 0.00 0.00 60.65 59.36 1nr3 s ILE 76 Cb 0.00 -3.83 -0.22 0.00 0.61 0.00 0.00 42.46 39.03 1nr3 s ILE 76 CO 0.07 -0.41 2.69 1.57 -2.81 0.00 0.00 174.94 176.06 1nr3 n HIS 77 N -1.42 0.58 -4.25 3.50 -0.00 -1.26 -4.82 115.22 107.54 1nr3 n HIS 77 Ca -0.06 0.37 -0.17 0.00 -0.00 0.00 0.00 57.72 57.86 1nr3 n HIS 77 Cb 0.56 -2.38 -0.15 0.00 -0.00 0.00 0.00 29.99 28.02 1nr3 n HIS 77 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 176.34 176.42 1nr3 s VAL 78 N 9.06 0.55 -0.39 3.57 1.01 -1.26 -5.02 120.40 127.92 1nr3 s VAL 78 Ca 1.35 -0.29 0.05 0.00 0.00 0.00 0.00 61.98 63.09 1nr3 s VAL 78 Cb -1.23 -0.47 0.45 0.00 0.00 0.00 0.00 36.38 35.13 1nr3 s VAL 78 CO 0.48 0.16 1.35 2.30 0.00 0.00 0.00 175.10 179.39 1nr3 n ILE 79 N 2.96 2.73 -2.59 2.22 -5.35 -1.26 -4.91 119.36 113.16 1nr3 n ILE 79 Ca -0.14 -4.09 -0.24 0.00 -0.27 0.00 0.00 62.75 58.01 1nr3 n ILE 79 Cb 0.57 -1.16 0.03 0.00 -1.74 0.00 0.00 39.64 37.34 1nr3 n ILE 79 CO 0.00 0.00 0.00 -1.00 -1.76 0.00 0.00 176.55 173.79 1nr3 s HIS 80 N -3.64 3.12 0.38 4.28 3.76 -1.26 -4.56 115.29 117.37 1nr3 s HIS 80 Ca 0.53 0.37 0.08 0.00 -0.15 0.00 0.00 55.06 55.89 1nr3 s HIS 80 Cb 0.43 -2.68 -0.07 0.00 1.11 0.00 0.00 32.58 31.36 1nr3 s HIS 80 CO -0.01 -0.78 -0.04 0.16 -0.85 0.00 0.00 174.74 173.23 1nr3 s ASP 81 N -4.33 3.82 0.34 1.40 1.47 -1.26 -4.95 116.67 113.15 1nr3 s ASP 81 Ca 0.54 -1.29 0.07 0.00 1.18 0.00 0.00 52.55 53.04 1nr3 s ASP 81 Cb -0.10 -0.38 0.74 0.00 -0.34 0.00 0.00 42.92 42.84 1nr3 s ASP 81 CO 0.42 -0.34 1.88 -1.28 0.68 0.00 0.00 175.17 176.53 1nr3 h SER 82 N 1.88 0.72 -0.38 2.11 0.87 -1.95 1.14 113.55 117.95 1nr3 h SER 82 Ca -0.43 0.03 -0.01 0.00 -1.23 0.00 0.00 61.79 60.15 1nr3 h SER 82 Cb 1.24 -0.11 -0.02 0.00 -0.44 0.00 0.00 62.40 63.07 1nr3 h SER 82 CO 0.76 0.39 0.21 0.40 -0.53 0.00 0.00 176.83 178.07 1nr3 h ILE 83 N 0.78 1.14 -0.10 2.23 2.04 -1.95 0.49 117.51 122.14 1nr3 h ILE 83 Ca 0.43 -0.35 -0.19 0.00 1.00 0.00 0.00 64.86 65.74 1nr3 h ILE 83 Cb 0.56 0.69 -0.00 0.00 -0.74 0.00 0.00 36.82 37.33 1nr3 h ILE 83 CO -0.19 0.14 -0.72 0.74 0.00 0.00 0.00 178.15 178.13 1nr3 h THR 84 N 0.48 1.35 -0.88 -0.27 2.02 -1.42 -2.98 112.91 111.22 1nr3 h THR 84 Ca 0.13 -2.07 0.01 0.00 0.77 0.00 0.00 66.41 65.25 1nr3 h THR 84 Cb 0.04 2.05 -0.04 0.00 -1.74 0.00 0.00 68.15 68.46 1nr3 h THR 84 CO -0.02 0.63 0.58 -0.07 0.37 0.00 0.00 175.52 177.01 1nr3 h LEU 85 N 0.34 1.01 -0.22 2.58 4.07 0.16 1.55 115.31 124.79 1nr3 h LEU 85 Ca -0.03 -0.03 -0.01 0.00 0.08 0.00 0.00 57.88 57.90 1nr3 h LEU 85 Cb 1.30 -0.25 -0.01 0.00 1.08 0.00 0.00 40.66 42.77 1nr3 h LEU 85 CO 0.13 0.73 0.12 0.00 -1.08 0.00 0.00 178.44 178.34 1nr3 h ALA 86 N 1.45 0.28 -0.02 1.53 0.00 -0.80 0.73 119.26 122.44 1nr3 h ALA 86 Ca 0.32 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.15 1nr3 h ALA 86 Cb -0.13 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.57 1nr3 h ALA 86 CO -0.07 -0.18 -0.04 0.35 0.00 0.00 0.00 179.25 179.31 1nr3 h PHE 87 N 0.25 0.07 -0.90 0.00 3.57 -1.22 0.35 116.94 119.06 1nr3 h PHE 87 Ca 0.08 -0.03 0.06 0.00 3.53 0.00 0.00 57.97 61.61 1nr3 h PHE 87 Cb 0.08 -0.01 -0.06 0.00 2.79 0.00 0.00 35.95 38.75 1nr3 h PHE 87 CO -0.03 0.63 0.59 -0.07 -2.23 0.00 0.00 178.31 177.20 1nr3 h LEU 88 N -0.51 0.92 0.04 0.59 4.07 0.22 -2.35 115.31 118.30 1nr3 h LEU 88 Ca -0.00 0.00 -0.00 0.00 0.08 0.00 0.00 57.88 57.96 1nr3 h LEU 88 Cb 0.63 -0.20 0.00 0.00 1.08 0.00 0.00 40.66 42.17 1nr3 h LEU 88 CO 0.01 0.61 -0.02 0.40 -1.08 0.00 0.00 178.44 178.35 1nr3 h ILE 89 N 1.05 1.33 -1.40 1.22 2.04 0.52 -3.12 117.51 119.15 1nr3 h ILE 89 Ca 0.38 -1.38 0.46 0.00 1.00 0.00 0.00 64.86 65.32 1nr3 h ILE 89 Cb 0.14 2.23 -0.12 0.00 -0.74 0.00 0.00 36.82 38.33 1nr3 h ILE 89 CO -0.13 0.34 0.93 0.54 0.00 0.00 0.00 178.15 179.82 1nr3 n ARG 90 N -4.82 -0.03 -0.06 2.37 1.74 0.12 0.31 116.66 116.29 1nr3 n ARG 90 Ca -0.09 1.14 -0.13 0.00 -0.77 0.00 0.00 57.85 58.01 1nr3 n ARG 90 Cb 0.30 -2.32 -0.06 0.00 -1.02 0.00 0.00 32.46 29.36 1nr3 n ARG 90 CO 0.00 0.00 0.00 0.93 -1.52 0.00 0.00 177.63 177.04 1nr3 h GLU 91 N 0.00 0.38 -0.05 5.56 4.39 -1.41 0.94 114.58 124.39 1nr3 h GLU 91 Ca 0.83 -0.18 0.00 0.00 0.34 0.00 0.00 59.36 60.35 1nr3 h GLU 91 Cb 2.83 -0.00 0.00 0.00 -0.10 0.00 0.00 28.75 31.48 1nr3 h GLU 91 CO -0.35 0.72 0.00 0.36 -1.16 0.00 0.00 179.01 178.58 1nr3 n LYS 92 N -4.56 1.68 -2.69 2.33 -0.00 0.73 -4.53 118.16 111.11 1nr3 n LYS 92 Ca -0.06 -0.99 -0.03 0.00 -0.00 0.00 0.00 58.31 57.23 1nr3 n LYS 92 Cb 0.34 -1.46 0.03 0.00 -0.00 0.00 0.00 35.03 33.94 1nr3 n LYS 92 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1nr3 s ALA 93 N -1.95 -4.20 -2.02 0.58 0.00 0.91 -4.95 121.76 110.12 1nr3 s ALA 93 Ca 0.37 0.51 0.11 0.00 0.00 0.00 0.00 51.96 52.94 1nr3 s ALA 93 Cb 0.20 -2.96 0.57 0.00 0.00 0.00 0.00 23.12 20.94 1nr3 s ALA 93 CO 0.32 -2.49 1.38 -1.13 0.00 0.00 0.00 175.76 173.83 1nr3 n SER 94 N 2.71 0.28 0.00 0.00 3.41 0.32 -3.39 113.62 116.95 1nr3 n SER 94 Ca 0.12 -1.72 0.00 0.00 -0.26 0.00 0.00 58.87 57.01 1nr3 n SER 94 Cb 0.64 -0.03 0.00 0.00 -0.26 0.00 0.00 64.21 64.56 1nr3 n SER 94 CO 0.00 0.00 0.00 1.41 -0.16 0.00 0.00 175.04 176.29 1nr3 n HIS 95 N -0.48 0.00 -3.31 7.33 8.25 -1.26 -4.87 115.22 120.87 1nr3 n HIS 95 Ca 0.08 0.00 -0.44 0.00 -0.26 0.00 0.00 57.72 57.10 1nr3 n HIS 95 Cb 0.08 0.00 -0.07 0.00 1.12 0.00 0.00 29.99 31.12 1nr3 n HIS 95 CO 0.00 0.00 0.00 1.03 0.64 0.00 0.00 176.34 178.01 1nr3 s ARG 96 N 0.00 3.02 0.44 -0.41 0.52 -1.26 -5.04 118.95 116.21 1nr3 s ARG 96 Ca 0.00 -1.27 0.06 0.00 -0.52 0.00 0.00 55.73 54.00 1nr3 s ARG 96 Cb 0.00 -4.15 -0.05 0.00 0.52 0.00 0.00 34.95 31.27 1nr3 s ARG 96 CO 0.00 -1.13 0.10 0.42 0.02 0.00 0.00 175.30 174.72 1nr3 s ILE 97 N 1.92 1.94 0.05 1.52 1.09 -1.26 -4.89 121.20 121.57 1nr3 s ILE 97 Ca 0.07 -1.84 -0.05 0.00 -1.10 0.00 0.00 60.65 57.73 1nr3 s ILE 97 Cb -0.24 -2.78 -0.05 0.00 -1.06 0.00 0.00 42.46 38.33 1nr3 s ILE 97 CO 0.08 0.00 0.28 0.54 -0.10 0.00 0.00 174.94 175.74 1nr3 s VAL 98 N -2.70 5.28 0.22 2.92 0.11 -1.26 -5.11 120.40 119.86 1nr3 s VAL 98 Ca 0.32 0.02 0.01 0.00 -2.93 0.00 0.00 61.98 59.39 1nr3 s VAL 98 Cb 0.05 -3.59 0.01 0.00 -1.53 0.00 0.00 36.38 31.32 1nr3 s VAL 98 CO 0.17 0.23 0.06 1.41 -3.33 0.00 0.00 175.10 173.65 1nr3 n HIS 99 N 0.67 -0.12 -3.59 1.54 -0.00 -1.26 -4.58 115.22 107.88 1nr3 n HIS 99 Ca -0.08 -1.01 -0.17 0.00 -0.00 0.00 0.00 57.72 56.47 1nr3 n HIS 99 Cb 0.52 -0.16 -0.14 0.00 -0.00 0.00 0.00 29.99 30.22 1nr3 n HIS 99 CO 0.00 0.00 0.00 -0.98 -0.00 0.00 0.00 176.34 175.36 1nr3 s ARG 100 N -2.82 0.13 0.08 -0.41 1.70 -1.26 -4.98 118.95 111.39 1nr3 s ARG 100 Ca 0.05 0.46 0.04 0.00 -0.47 0.00 0.00 55.73 55.81 1nr3 s ARG 100 Cb -0.00 -0.61 -0.04 0.00 -0.57 0.00 0.00 34.95 33.73 1nr3 s ARG 100 CO 0.03 -0.45 0.01 0.54 -1.08 0.00 0.00 175.30 174.35 1nr3 s VAL 101 N 2.34 4.08 -0.58 4.99 0.11 -1.26 -4.91 120.40 125.16 1nr3 s VAL 101 Ca 0.04 -0.93 0.06 0.00 -2.93 0.00 0.00 61.98 58.23 1nr3 s VAL 101 Cb -0.14 -2.93 0.27 0.00 -1.53 0.00 0.00 36.38 32.05 1nr3 s VAL 101 CO -0.09 0.15 0.75 0.52 -3.33 0.00 0.00 175.10 173.10 1nr3 n VAL 102 N 0.65 1.99 0.00 2.04 0.31 -1.26 -2.62 118.33 119.43 1nr3 n VAL 102 Ca -0.11 -5.10 0.00 0.00 -0.01 0.00 0.00 64.34 59.12 1nr3 n VAL 102 Cb 0.52 -1.88 0.00 0.00 -0.91 0.00 0.00 33.84 31.57 1nr3 n VAL 102 CO 0.00 0.00 0.00 1.17 -1.32 0.00 0.00 176.83 176.68 1nr3 n LYS 103 N 0.70 0.00 -4.46 5.55 0.00 -1.26 -4.80 118.16 113.89 1nr3 n LYS 103 Ca 0.29 0.00 -0.23 0.00 0.00 0.00 0.00 58.31 58.36 1nr3 n LYS 103 Cb 0.43 0.00 -0.09 0.00 0.00 0.00 0.00 35.03 35.38 1nr3 n LYS 103 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.40 176.28 1nr3 s SER 104 N -1.22 2.42 -0.12 3.14 0.01 -1.26 -5.02 113.70 111.64 1nr3 s SER 104 Ca 0.00 -1.63 -0.04 0.00 1.31 0.00 0.00 55.95 55.58 1nr3 s SER 104 Cb 0.00 0.44 -0.04 0.00 0.21 0.00 0.00 66.02 66.63 1nr3 s SER 104 CO 0.00 -0.91 0.03 -0.62 0.41 0.00 0.00 173.24 172.16 1nr3 s ASP 105 N -3.53 5.47 -0.07 2.44 3.68 -1.26 -4.35 116.67 119.05 1nr3 s ASP 105 Ca 0.28 0.15 -0.05 0.00 2.13 0.00 0.00 52.55 55.07 1nr3 s ASP 105 Cb 0.03 -1.73 0.03 0.00 -1.45 0.00 0.00 42.92 39.81 1nr3 s ASP 105 CO 0.16 0.31 0.17 0.12 0.13 0.00 0.00 175.17 176.06 1nr3 s PHE 106 N -0.45 -0.20 -0.01 -5.34 2.19 -0.63 -4.41 117.98 109.13 1nr3 s PHE 106 Ca 0.09 0.51 -0.02 0.00 0.33 0.00 0.00 56.93 57.83 1nr3 s PHE 106 Cb -0.12 0.01 -0.04 0.00 -1.31 0.00 0.00 43.02 41.56 1nr3 s PHE 106 CO 0.02 -0.14 0.18 -1.21 1.83 0.00 0.00 175.22 175.90 1nr3 s GLU 107 N 0.64 3.41 0.02 10.12 2.02 0.28 0.75 118.70 135.95 1nr3 s GLU 107 Ca -0.05 -0.34 0.02 0.00 0.02 0.00 0.00 54.97 54.62 1nr3 s GLU 107 Cb -0.06 -3.08 -0.02 0.00 0.10 0.00 0.00 34.13 31.08 1nr3 s GLU 107 CO -0.03 0.67 -0.06 0.42 0.02 0.00 0.00 175.26 176.28 1nr3 s ILE 108 N -1.32 0.39 0.16 -1.63 1.09 -0.41 -1.88 121.20 117.61 1nr3 s ILE 108 Ca 0.27 -0.70 -0.19 0.00 -1.10 0.00 0.00 60.65 58.93 1nr3 s ILE 108 Cb -0.13 -0.43 0.04 0.00 -1.06 0.00 0.00 42.46 40.89 1nr3 s ILE 108 CO 0.19 -0.21 0.51 -0.83 -0.10 0.00 0.00 174.94 174.49 1nr3 s GLY 109 N -0.98 -0.32 0.11 6.18 0.00 0.13 -1.54 107.32 110.89 1nr3 s GLY 109 Ca -0.06 0.06 -0.19 0.00 0.00 0.00 0.00 44.72 44.52 1nr3 s GLY 109 CO -0.00 -0.14 0.47 0.54 0.00 0.00 0.00 173.10 173.97 1nr3 s VAL 110 N -3.81 0.04 -0.05 1.40 0.11 -0.34 0.42 120.40 118.17 1nr3 s VAL 110 Ca 0.04 -0.36 0.11 0.00 -2.93 0.00 0.00 61.98 58.85 1nr3 s VAL 110 Cb -0.00 -1.07 -0.17 0.00 -1.53 0.00 0.00 36.38 33.61 1nr3 s VAL 110 CO -0.09 -0.20 0.18 0.35 -3.33 0.00 0.00 175.10 172.01 1nr3 n THR 111 N -0.07 0.30 0.05 5.04 -2.24 -1.22 -0.20 114.28 115.93 1nr3 n THR 111 Ca -0.17 -0.35 0.00 0.00 -2.27 0.00 0.00 64.05 61.26 1nr3 n THR 111 Cb 0.63 -0.13 0.00 0.00 -2.10 0.00 0.00 70.33 68.72 1nr3 n THR 111 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 1nr3 n ARG 112 N -2.11 0.00 0.00 -0.78 1.74 -1.26 -3.43 116.66 110.82 1nr3 n ARG 112 Ca -0.08 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.00 1nr3 n ARG 112 Cb 0.53 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.97 1nr3 n ARG 112 CO 0.00 0.00 0.00 -0.40 -1.52 0.00 0.00 177.63 175.71 1nr3 n ASP 113 N -2.73 0.00 0.00 0.55 5.68 -1.26 -4.89 116.55 113.89 1nr3 n ASP 113 Ca 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.29 1nr3 n ASP 113 Cb 0.00 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 39.98 1nr3 n ASP 113 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1nr3 n GLY 114 N 0.00 -0.27 3.74 6.12 0.00 -1.26 -4.17 105.19 109.34 1nr3 n GLY 114 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 1nr3 n GLY 114 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1nr3 s GLU 115 N -0.86 4.77 0.30 1.61 1.03 -1.26 -4.67 118.70 119.61 1nr3 s GLU 115 Ca 0.00 1.48 0.04 0.00 0.03 0.00 0.00 54.97 56.51 1nr3 s GLU 115 Cb 0.00 -3.33 -0.06 0.00 -0.80 0.00 0.00 34.13 29.94 1nr3 s GLU 115 CO 0.00 0.35 0.05 0.96 -1.33 0.00 0.00 175.26 175.29 1nr3 s ILE 116 N -0.57 1.10 -0.01 1.83 -5.25 -1.26 -3.45 121.20 113.59 1nr3 s ILE 116 Ca 0.44 -2.01 0.03 0.00 -0.99 0.00 0.00 60.65 58.12 1nr3 s ILE 116 Cb -0.25 -2.68 -0.01 0.00 2.95 0.00 0.00 42.46 42.47 1nr3 s ILE 116 CO 0.31 -0.07 -0.10 0.27 -1.79 0.00 0.00 174.94 173.56 1nr3 s ILE 117 N -3.37 0.82 0.08 8.37 -5.25 0.17 -4.93 121.20 117.09 1nr3 s ILE 117 Ca 0.35 -0.46 0.04 0.00 -0.99 0.00 0.00 60.65 59.59 1nr3 s ILE 117 Cb 0.08 -0.69 -0.03 0.00 2.95 0.00 0.00 42.46 44.76 1nr3 s ILE 117 CO 0.14 0.22 -0.10 0.68 -1.79 0.00 0.00 174.94 174.09 1nr3 s VAL 118 N -0.27 0.91 -0.30 8.37 -7.23 -1.26 0.19 120.40 120.81 1nr3 s VAL 118 Ca 0.04 -1.49 -0.16 0.00 -1.81 0.00 0.00 61.98 58.55 1nr3 s VAL 118 Cb -0.04 -1.19 0.17 0.00 0.56 0.00 0.00 36.38 35.88 1nr3 s VAL 118 CO -0.00 -0.47 1.09 -0.62 -0.31 0.00 0.00 175.10 174.79 1nr3 s ASP 119 N -2.18 -0.38 -0.26 4.85 2.15 -0.79 -4.93 116.67 115.13 1nr3 s ASP 119 Ca 0.02 0.54 -0.06 0.00 0.43 0.00 0.00 52.55 53.48 1nr3 s ASP 119 Cb -0.05 1.38 -0.21 0.00 -0.30 0.00 0.00 42.92 43.74 1nr3 s ASP 119 CO 0.00 -0.08 3.44 0.18 -0.17 0.00 0.00 175.17 178.55 1nr3 n LEU 120 N 4.52 5.83 -1.63 -1.34 4.32 -1.26 0.10 117.00 127.54 1nr3 n LEU 120 Ca -0.10 -3.44 0.00 0.00 -0.02 0.00 0.00 56.01 52.45 1nr3 n LEU 120 Cb 0.54 -1.42 0.00 0.00 -1.62 0.00 0.00 43.42 40.93 1nr3 n LEU 120 CO -0.03 1.75 -0.46 -3.20 -1.22 0.00 0.00 177.39 174.23 1nr3 n ASN 121 N 2.44 -8.78 -0.89 -1.43 2.85 -1.26 -4.86 115.26 103.33 1nr3 n ASN 121 Ca 0.48 1.27 0.11 0.00 -0.11 0.00 0.00 54.58 56.33 1nr3 n ASN 121 Cb 0.79 -4.89 0.09 0.00 1.24 0.00 0.00 39.78 37.01 1nr3 n ASN 121 CO 0.00 0.00 0.00 -1.20 -2.11 0.00 0.00 177.26 173.95