#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1nr3 s ARG 2 N 0.00 0.19 -0.12 0.03 1.70 -1.26 -5.16 118.95 114.33 1nr3 s ARG 2 Ca 0.00 0.05 -0.06 0.00 -0.47 0.00 0.00 55.73 55.25 1nr3 s ARG 2 Cb 0.00 0.09 -0.04 0.00 -0.57 0.00 0.00 34.95 34.43 1nr3 s ARG 2 CO 0.00 -0.06 0.09 -2.00 -1.08 0.00 0.00 175.30 172.25 1nr3 s GLU 3 N -1.02 3.43 0.00 3.89 -6.30 -1.26 -5.05 118.70 112.40 1nr3 s GLU 3 Ca 0.06 -0.24 0.00 0.00 -2.50 0.00 0.00 54.97 52.29 1nr3 s GLU 3 Cb -0.01 -3.10 0.00 0.00 0.00 0.00 0.00 34.13 31.02 1nr3 s GLU 3 CO -0.06 0.66 0.00 0.54 0.02 0.00 0.00 175.26 176.42 1nr3 n ARG 4 N 2.33 -2.00 0.00 4.30 1.74 -1.26 -5.01 116.66 116.77 1nr3 n ARG 4 Ca -0.19 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.89 1nr3 n ARG 4 Cb 0.54 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.98 1nr3 n ARG 4 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1nr3 n GLY 5 N -0.12 3.87 4.40 -0.13 0.00 -1.26 -4.75 105.19 107.21 1nr3 n GLY 5 Ca 0.00 -1.89 -0.39 0.00 0.00 0.00 0.00 46.02 43.74 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 0.00 -1.35 -1.92 1.61 4.27 -1.26 -4.71 117.44 114.08 1nr3 n TRP 6 Ca 0.00 0.71 -0.37 0.00 -3.89 0.00 0.00 57.50 53.95 1nr3 n TRP 6 Cb 0.00 -2.37 -0.04 0.00 -1.36 0.00 0.00 31.31 27.54 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 -2.60 3.48 -3.97 -0.67 2.88 -1.26 -4.37 113.62 107.11 1nr3 n SER 7 Ca 0.02 -2.76 -0.39 0.00 -1.33 0.00 0.00 58.87 54.41 1nr3 n SER 7 Cb 0.51 -1.58 0.01 0.00 -0.75 0.00 0.00 64.21 62.41 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 7.71 -0.57 0.00 -1.46 6.02 -1.26 -4.91 117.38 122.91 1nr3 n GLN 8 Ca 0.48 0.19 0.00 0.00 -0.01 0.00 0.00 57.00 57.66 1nr3 n GLN 8 Cb 0.44 -2.15 0.00 0.00 1.02 0.00 0.00 30.24 29.55 1nr3 n GLN 8 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.06 177.68 1nr3 n LYS 9 N -4.17 0.00 0.00 -1.09 4.76 -1.26 -4.96 118.16 111.44 1nr3 n LYS 9 Ca -0.16 0.09 0.00 0.00 -2.87 0.00 0.00 58.31 55.37 1nr3 n LYS 9 Cb 0.55 -0.69 0.00 0.00 -1.84 0.00 0.00 35.03 33.06 1nr3 n LYS 9 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1nr3 n LYS 10 N -0.76 0.00 -0.00 1.97 5.02 -1.26 -4.85 118.16 118.27 1nr3 n LYS 10 Ca 0.00 0.00 0.06 0.00 -2.02 0.00 0.00 58.31 56.35 1nr3 n LYS 10 Cb 0.00 0.00 0.38 0.00 -0.02 0.00 0.00 35.03 35.39 1nr3 n LYS 10 CO 0.00 0.00 0.00 -0.89 -0.52 0.00 0.00 177.40 175.99 1nr3 n ILE 11 N 0.00 0.01 -0.56 -0.18 5.41 -1.26 -4.01 119.36 118.76 1nr3 n ILE 11 Ca 0.00 -0.01 0.45 0.00 1.00 0.00 0.00 62.75 64.19 1nr3 n ILE 11 Cb 0.00 -0.19 0.73 0.00 -0.71 0.00 0.00 39.64 39.48 1nr3 n ILE 11 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1nr3 n ALA 12 N -0.67 1.57 0.29 -1.39 0.00 -1.26 0.12 120.51 119.16 1nr3 n ALA 12 Ca 0.10 0.79 -0.17 0.00 0.00 0.00 0.00 53.44 54.16 1nr3 n ALA 12 Cb 0.05 -1.09 -0.08 0.00 0.00 0.00 0.00 19.45 18.33 1nr3 n ALA 12 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.50 177.41 1nr3 h ARG 13 N 0.00 -0.76 -0.07 0.00 2.43 -1.94 0.38 114.38 114.41 1nr3 h ARG 13 Ca 0.90 0.05 0.02 0.00 -0.81 0.00 0.00 59.98 60.14 1nr3 h ARG 13 Cb 3.19 0.17 -0.00 0.00 -0.42 0.00 0.00 29.97 32.91 1nr3 h ARG 13 CO -0.30 -0.51 0.05 1.49 -1.51 0.00 0.00 179.97 179.19 1nr3 h GLU 14 N -0.79 0.02 -0.09 0.20 4.81 0.58 -1.12 114.58 118.17 1nr3 h GLU 14 Ca -0.05 -0.00 -0.04 0.00 -0.13 0.00 0.00 59.36 59.14 1nr3 h GLU 14 Cb 0.66 -0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.03 1nr3 h GLU 14 CO 0.04 0.01 -0.09 -0.07 -0.73 0.00 0.00 179.01 178.17 1nr3 h LEU 15 N 0.02 0.24 -1.32 1.64 4.07 -0.43 -0.36 115.31 119.17 1nr3 h LEU 15 Ca 0.03 -0.48 0.07 0.00 0.08 0.00 0.00 57.88 57.58 1nr3 h LEU 15 Cb 0.11 -0.07 -0.05 0.00 1.08 0.00 0.00 40.66 41.74 1nr3 h LEU 15 CO -0.00 0.67 0.51 0.50 -1.08 0.00 0.00 178.44 179.04 1nr3 h LYS 16 N -0.18 0.80 0.00 1.13 3.11 0.69 0.11 116.57 122.22 1nr3 h LYS 16 Ca 0.02 -0.05 -0.11 0.00 -2.81 0.00 0.00 60.65 57.69 1nr3 h LYS 16 Cb 0.60 -0.18 -0.02 0.00 -1.00 0.00 0.00 32.23 31.64 1nr3 h LYS 16 CO 0.02 0.53 -0.54 1.15 -2.81 0.00 0.00 179.45 177.80 1nr3 h THR 17 N 0.82 1.16 -3.21 1.00 2.02 -1.08 -3.43 112.91 110.19 1nr3 h THR 17 Ca 0.34 -1.99 -0.57 0.00 0.77 0.00 0.00 66.41 64.96 1nr3 h THR 17 Cb 0.27 2.14 -0.05 0.00 -1.74 0.00 0.00 68.15 68.77 1nr3 h THR 17 CO -0.12 0.52 0.61 0.28 0.37 0.00 0.00 175.52 177.18 1nr3 s THR 18 N -3.46 4.77 0.00 3.16 -1.32 0.39 -4.80 115.64 114.38 1nr3 s THR 18 Ca 0.00 1.95 0.00 0.00 -1.21 0.00 0.00 61.69 62.43 1nr3 s THR 18 Cb 0.11 -4.28 0.00 0.00 -1.51 0.00 0.00 72.50 66.83 1nr3 s THR 18 CO 0.73 -0.05 0.00 -2.11 -2.21 0.00 0.00 174.62 170.98 1nr3 n ARG 19 N 5.48 0.00 -0.71 7.08 1.85 -1.26 -4.63 116.66 124.47 1nr3 n ARG 19 Ca 0.09 0.00 -0.26 0.00 -1.00 0.00 0.00 57.85 56.68 1nr3 n ARG 19 Cb 0.48 0.00 -0.03 0.00 -1.05 0.00 0.00 32.46 31.86 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 1.42 -1.75 2.89 1.13 -1.26 -4.09 117.38 115.73 1nr3 n GLN 20 Ca 0.00 -1.37 -0.15 0.00 -1.94 0.00 0.00 57.00 53.54 1nr3 n GLN 20 Cb 0.00 -2.50 -0.05 0.00 0.11 0.00 0.00 30.24 27.80 1nr3 n GLN 20 CO 0.00 0.00 0.00 0.09 -1.44 0.00 0.00 177.06 175.71 1nr3 n ASN 21 N 5.58 -4.17 0.00 1.08 3.02 -1.26 -4.89 115.26 114.62 1nr3 n ASN 21 Ca 0.38 0.30 0.00 0.00 -0.03 0.00 0.00 54.58 55.23 1nr3 n ASN 21 Cb 0.20 -3.72 0.00 0.00 -0.61 0.00 0.00 39.78 35.65 1nr3 n ASN 21 CO 0.00 0.00 0.00 0.52 -2.62 0.00 0.00 177.26 175.16 1nr3 n VAL 22 N -2.50 0.00 0.00 2.41 0.31 -1.26 -4.99 118.33 112.30 1nr3 n VAL 22 Ca -0.16 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.17 1nr3 n VAL 22 Cb 0.54 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.47 1nr3 n VAL 22 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27 1nr3 n SER 23 N 0.00 0.00 -4.14 4.52 2.88 -1.26 -4.85 113.62 110.77 1nr3 n SER 23 Ca 0.00 0.99 -0.42 0.00 -1.33 0.00 0.00 58.87 58.11 1nr3 n SER 23 Cb 0.00 -0.49 -0.01 0.00 -0.75 0.00 0.00 64.21 62.96 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 -2.07 -2.40 0.10 -1.46 0.00 -1.26 -4.80 120.51 108.61 1nr3 n ALA 24 Ca 0.00 -0.54 -0.05 0.00 0.00 0.00 0.00 53.44 52.85 1nr3 n ALA 24 Cb 0.00 -1.98 0.06 0.00 0.00 0.00 0.00 19.45 17.53 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 -2.28 1.49 -0.36 0.00 2.04 -1.93 -1.36 117.51 115.12 1nr3 h ILE 25 Ca -0.68 -2.45 -0.08 0.00 1.00 0.00 0.00 64.86 62.65 1nr3 h ILE 25 Cb 1.36 2.33 -0.01 0.00 -0.74 0.00 0.00 36.82 39.76 1nr3 h ILE 25 CO 0.56 0.71 -0.09 1.05 0.00 0.00 0.00 178.15 180.38 1nr3 h GLU 26 N 0.06 0.69 0.12 2.37 -0.00 -1.97 0.32 114.58 116.17 1nr3 h GLU 26 Ca -0.02 -0.27 -0.01 0.00 -0.00 0.00 0.00 59.36 59.07 1nr3 h GLU 26 Cb 1.33 -0.04 0.00 0.00 -0.00 0.00 0.00 28.75 30.04 1nr3 h GLU 26 CO 0.11 0.85 -0.06 -0.09 -0.00 0.00 0.00 179.01 179.82 1nr3 h ARG 27 N 0.49 -0.16 0.45 1.06 9.65 -1.92 -1.48 114.38 122.46 1nr3 h ARG 27 Ca 0.09 0.01 -0.01 0.00 -1.10 0.00 0.00 59.98 58.97 1nr3 h ARG 27 Cb 0.60 0.04 -0.01 0.00 -1.39 0.00 0.00 29.97 29.20 1nr3 h ARG 27 CO 0.04 0.25 -0.32 -0.22 2.80 0.00 0.00 179.97 182.52 1nr3 h LYS 28 N -0.63 -0.72 -0.30 0.20 3.64 -1.27 0.31 116.57 117.80 1nr3 h LYS 28 Ca -0.02 0.05 0.04 0.00 -1.27 0.00 0.00 60.65 59.45 1nr3 h LYS 28 Cb 0.49 0.16 -0.07 0.00 -0.41 0.00 0.00 32.23 32.40 1nr3 h LYS 28 CO 0.03 -0.48 -0.52 0.00 -2.27 0.00 0.00 179.45 176.21 1nr3 h ALA 29 N -0.28 -0.80 0.00 5.00 0.00 -0.44 0.92 119.26 123.67 1nr3 h ALA 29 Ca -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1nr3 h ALA 29 Cb 0.63 1.07 0.00 0.00 0.00 0.00 0.00 17.79 19.49 1nr3 h ALA 29 CO 0.02 -1.03 0.02 1.98 0.00 0.00 0.00 179.25 180.25 1nr3 h MET 30 N -0.43 0.00 -1.99 0.00 1.85 -1.09 -1.82 114.93 111.44 1nr3 h MET 30 Ca 0.06 0.00 -0.12 0.00 -0.61 0.00 0.00 59.70 59.02 1nr3 h MET 30 Cb 0.59 0.00 -0.05 0.00 0.43 0.00 0.00 31.60 32.57 1nr3 h MET 30 CO -0.51 0.00 -0.21 0.39 -0.40 0.00 0.00 176.91 176.18 1nr3 n GLU 31 N -2.77 1.61 -3.45 0.39 1.02 0.32 -4.65 120.64 113.11 1nr3 n GLU 31 Ca -0.02 -0.64 -0.23 0.00 -0.02 0.00 0.00 57.16 56.24 1nr3 n GLU 31 Cb 0.08 -1.60 -0.02 0.00 -0.02 0.00 0.00 31.44 29.88 1nr3 n GLU 31 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 1nr3 n ASN 32 N 2.05 -3.00 -4.54 1.62 3.02 -1.09 -4.86 115.26 108.46 1nr3 n ASN 32 Ca 0.26 -0.42 -0.31 0.00 -0.03 0.00 0.00 54.58 54.08 1nr3 n ASN 32 Cb 0.74 -2.52 0.16 0.00 -0.61 0.00 0.00 39.78 37.56 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 -3.76 0.00 0.01 2.41 3.06 -0.70 -4.89 119.36 115.50 1nr3 n ILE 33 Ca 0.01 -0.13 0.00 0.00 -2.50 0.00 0.00 62.75 60.13 1nr3 n ILE 33 Cb 0.52 -0.85 0.00 0.00 0.54 0.00 0.00 39.64 39.85 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 -3.38 0.00 0.00 9.51 2.13 -1.26 -5.01 120.64 122.63 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 0.53 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.24 1nr3 n GLU 34 CO 0.00 0.00 0.00 1.17 -0.41 0.00 0.00 177.13 177.89 1nr3 n LYS 35 N -2.36 0.00 0.00 5.31 0.00 -1.26 -5.10 118.16 114.75 1nr3 n LYS 35 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.31 1nr3 n LYS 35 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.03 1nr3 n LYS 35 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1nr3 n SER 36 N 0.00 0.00 -0.04 3.14 2.88 -1.26 -4.95 113.62 113.39 1nr3 n SER 36 Ca 0.00 0.00 -0.12 0.00 -1.33 0.00 0.00 58.87 57.42 1nr3 n SER 36 Cb 0.00 0.12 -0.06 0.00 -0.75 0.00 0.00 64.21 63.52 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 -0.44 -4.35 -1.46 9.65 -2.02 -3.46 114.38 112.30 1nr3 h ARG 37 Ca 0.00 0.03 -0.23 0.00 -1.10 0.00 0.00 59.98 58.68 1nr3 h ARG 37 Cb 0.00 0.10 0.11 0.00 -1.39 0.00 0.00 29.97 28.79 1nr3 h ARG 37 CO 0.00 -0.30 -0.49 0.09 2.80 0.00 0.00 179.97 182.07 1nr3 n ASN 38 N -5.43 -2.81 0.00 -3.80 3.02 -1.26 -4.95 115.26 100.03 1nr3 n ASN 38 Ca -0.03 -0.39 0.00 0.00 -0.03 0.00 0.00 54.58 54.12 1nr3 n ASN 38 Cb 0.36 -3.53 0.00 0.00 -0.61 0.00 0.00 39.78 36.00 1nr3 n ASN 38 CO 0.00 0.00 0.00 0.41 -2.62 0.00 0.00 177.26 175.05 1nr3 n THR 39 N -3.36 0.00 -0.30 3.41 -1.04 -1.26 -1.42 114.28 110.32 1nr3 n THR 39 Ca -0.14 0.23 0.35 0.00 -2.04 0.00 0.00 64.05 62.44 1nr3 n THR 39 Cb 0.59 -0.55 0.71 0.00 -1.82 0.00 0.00 70.33 69.26 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 0.59 -4.42 -0.00 -1.91 0.39 115.31 109.97 1nr3 h LEU 40 Ca 0.00 0.00 -0.03 0.00 -0.00 0.00 0.00 57.88 57.85 1nr3 h LEU 40 Cb 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 40.66 40.67 1nr3 h LEU 40 CO 0.00 0.00 -0.29 -0.78 -0.00 0.00 0.00 178.44 177.37 1nr3 h ASP 41 N 0.00 -0.67 -0.71 0.17 1.82 -1.96 0.42 116.42 115.48 1nr3 h ASP 41 Ca 0.55 -0.03 0.17 0.00 -0.39 0.00 0.00 57.03 57.32 1nr3 h ASP 41 Cb 2.43 0.17 -0.04 0.00 0.68 0.00 0.00 39.33 42.58 1nr3 h ASP 41 CO -0.01 -0.33 0.49 0.15 -1.61 0.00 0.00 179.24 177.93 1nr3 h PHE 42 N -1.05 0.29 0.00 0.28 3.57 0.94 0.63 116.94 121.60 1nr3 h PHE 42 Ca -0.08 0.01 -0.12 0.00 3.53 0.00 0.00 57.97 61.31 1nr3 h PHE 42 Cb 0.67 -0.09 -0.02 0.00 2.79 0.00 0.00 35.95 39.30 1nr3 h PHE 42 CO 0.00 0.10 -0.56 0.28 -2.23 0.00 0.00 178.31 175.90 1nr3 h VAL 43 N 0.24 0.93 -0.42 1.41 2.07 -1.04 -3.23 116.25 116.20 1nr3 h VAL 43 Ca 0.35 -2.32 -0.11 0.00 0.82 0.00 0.00 66.70 65.44 1nr3 h VAL 43 Cb 1.02 2.45 -0.01 0.00 -1.52 0.00 0.00 31.29 33.23 1nr3 h VAL 43 CO -0.08 0.53 -0.17 0.07 0.02 0.00 0.00 177.57 177.94 1nr3 h LYS 44 N 0.00 0.86 -0.86 1.57 5.09 0.48 -2.90 116.57 120.81 1nr3 h LYS 44 Ca -0.01 -0.36 0.16 0.00 0.09 0.00 0.00 60.65 60.52 1nr3 h LYS 44 Cb 1.42 -0.03 -0.10 0.00 0.10 0.00 0.00 32.23 33.62 1nr3 h LYS 44 CO 0.07 1.01 0.44 1.03 -2.09 0.00 0.00 179.45 179.91 1nr3 h SER 45 N 0.69 0.52 -1.00 7.07 0.87 -1.22 -1.18 113.55 119.31 1nr3 h SER 45 Ca 0.10 0.10 0.14 0.00 -1.23 0.00 0.00 61.79 60.90 1nr3 h SER 45 Cb 0.73 0.02 -0.15 0.00 -0.44 0.00 0.00 62.40 62.55 1nr3 h SER 45 CO 0.06 0.20 -0.42 0.18 -0.53 0.00 0.00 176.83 176.32 1nr3 n LEU 46 N -4.88 -0.71 -2.71 2.23 4.77 -1.09 -4.85 117.00 109.76 1nr3 n LEU 46 Ca 0.18 1.74 -0.10 0.00 -0.03 0.00 0.00 56.01 57.80 1nr3 n LEU 46 Cb 0.46 -0.37 0.05 0.00 -2.33 0.00 0.00 43.42 41.23 1nr3 n LEU 46 CO 0.20 -1.54 0.03 0.29 -1.33 0.00 0.00 177.39 175.04 1nr3 n LYS 47 N -5.43 -1.83 -3.56 3.23 5.02 -0.45 -5.02 118.16 110.12 1nr3 n LYS 47 Ca 0.09 0.60 -0.33 0.00 -2.02 0.00 0.00 58.31 56.65 1nr3 n LYS 47 Cb 0.38 -4.53 -0.05 0.00 -0.02 0.00 0.00 35.03 30.81 1nr3 n LYS 47 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1nr3 s SER 48 N -3.33 6.60 0.47 4.39 0.15 -1.26 -4.54 113.70 116.18 1nr3 s SER 48 Ca 0.29 0.76 -0.21 0.00 0.70 0.00 0.00 55.95 57.49 1nr3 s SER 48 Cb -0.04 -2.16 -0.09 0.00 -1.71 0.00 0.00 66.02 62.02 1nr3 s SER 48 CO 0.51 0.08 1.04 -2.16 1.20 0.00 0.00 173.24 173.91 1nr3 s PRO 49 N -2.36 3.88 0.04 5.44 0.04 -1.20 -4.32 135.00 136.51 1nr3 s PRO 49 Ca 0.39 1.40 -0.19 0.00 0.04 0.00 0.00 61.00 62.64 1nr3 s PRO 49 Cb -0.13 -2.20 0.04 0.00 0.04 0.00 0.00 34.50 32.26 1nr3 s PRO 49 CO 0.21 -0.37 0.44 0.08 0.04 0.00 0.00 177.00 177.39 1nr3 s VAL 50 N -1.90 0.05 -0.18 -0.36 1.01 0.13 -4.97 120.40 114.18 1nr3 s VAL 50 Ca 0.65 -0.40 -0.19 0.00 0.00 0.00 0.00 61.98 62.04 1nr3 s VAL 50 Cb -0.18 -0.94 0.05 0.00 0.00 0.00 0.00 36.38 35.31 1nr3 s VAL 50 CO 0.22 -0.22 0.53 0.00 0.00 0.00 0.00 175.10 175.62 1nr3 s ARG 51 N -2.36 0.65 -0.09 2.72 3.03 -1.26 -0.44 118.95 121.21 1nr3 s ARG 51 Ca -0.06 0.64 -0.26 0.00 2.03 0.00 0.00 55.73 58.08 1nr3 s ARG 51 Cb -0.01 0.32 0.06 0.00 -1.03 0.00 0.00 34.95 34.29 1nr3 s ARG 51 CO -0.01 -0.10 0.61 0.96 -1.13 0.00 0.00 175.30 175.63 1nr3 s ILE 52 N 0.07 0.01 0.11 4.99 -4.36 -0.29 -4.71 121.20 117.02 1nr3 s ILE 52 Ca -0.02 -0.07 -0.04 0.00 -0.26 0.00 0.00 60.65 60.26 1nr3 s ILE 52 Cb -0.04 -0.92 -0.05 0.00 1.25 0.00 0.00 42.46 42.71 1nr3 s ILE 52 CO 0.02 -0.04 0.34 -0.22 0.24 0.00 0.00 174.94 175.28 1nr3 s LEU 53 N -0.85 4.30 -0.10 0.37 0.20 -1.26 -0.88 118.68 120.45 1nr3 s LEU 53 Ca -0.09 0.55 0.03 0.00 0.69 0.00 0.00 54.13 55.31 1nr3 s LEU 53 Cb -0.02 -3.17 -0.01 0.00 -0.43 0.00 0.00 46.19 42.56 1nr3 s LEU 53 CO 0.07 0.10 -0.19 0.00 -0.29 0.00 0.00 176.35 176.04 1nr3 n ARG 55 N 3.31 1.53 -1.65 0.00 5.12 -1.26 -1.61 116.66 122.09 1nr3 n ARG 55 Ca -0.18 -1.07 -0.51 0.00 -1.93 0.00 0.00 57.85 54.16 1nr3 n ARG 55 Cb 0.53 0.33 -0.06 0.00 -1.16 0.00 0.00 32.46 32.10 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 -0.36 1.58 -0.35 5.56 1.74 -1.26 -4.66 116.66 118.92 1nr3 n ARG 56 Ca -0.06 0.57 0.31 0.00 -0.77 0.00 0.00 57.85 57.91 1nr3 n ARG 56 Cb 0.19 -2.29 0.64 0.00 -1.02 0.00 0.00 32.46 29.98 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 6.21 0.66 1.54 -0.13 0.00 -1.86 1.43 103.07 110.92 1nr3 h GLY 57 Ca -0.47 -0.10 0.00 0.00 0.00 0.00 0.00 47.33 46.76 1nr3 h GLY 57 CO 0.87 -0.11 0.22 -1.80 0.00 0.00 0.00 176.54 175.73 1nr3 h ASP 58 N 0.17 0.00 -0.16 0.19 3.58 -1.94 0.95 116.42 119.21 1nr3 h ASP 58 Ca 0.62 0.00 0.00 0.00 0.42 0.00 0.00 57.03 58.07 1nr3 h ASP 58 Cb 2.06 0.00 0.00 0.00 1.72 0.00 0.00 39.33 43.11 1nr3 h ASP 58 CO -0.18 0.00 0.00 1.07 -2.88 0.00 0.00 179.24 177.25 1nr3 n THR 59 N -2.85 1.07 -0.31 2.25 5.66 0.49 -4.63 114.28 115.96 1nr3 n THR 59 Ca -0.02 -1.07 0.00 0.00 -3.05 0.00 0.00 64.05 59.91 1nr3 n THR 59 Cb 0.27 0.45 0.14 0.00 -1.55 0.00 0.00 70.33 69.64 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 0.96 0.85 -0.35 1.09 5.85 0.13 1.43 115.31 125.26 1nr3 h LEU 60 Ca 0.00 0.01 0.06 0.00 0.84 0.00 0.00 57.88 58.79 1nr3 h LEU 60 Cb 0.65 -0.17 -0.05 0.00 0.37 0.00 0.00 40.66 41.46 1nr3 h LEU 60 CO 0.01 0.55 0.01 -2.24 -0.34 0.00 0.00 178.44 176.43 1nr3 h ASP 61 N 0.99 -0.11 -0.15 1.25 2.03 -1.82 0.43 116.42 119.03 1nr3 h ASP 61 Ca 0.37 0.08 -0.23 0.00 -0.73 0.00 0.00 57.03 56.52 1nr3 h ASP 61 Cb 0.15 0.13 0.01 0.00 -0.83 0.00 0.00 39.33 38.79 1nr3 h ASP 61 CO -0.16 -0.02 -0.79 -0.08 -1.03 0.00 0.00 179.24 177.16 1nr3 h GLU 62 N 0.11 0.80 -0.11 4.15 4.81 -1.61 -2.95 114.58 119.78 1nr3 h GLU 62 Ca 0.17 -0.66 0.03 0.00 -0.13 0.00 0.00 59.36 58.78 1nr3 h GLU 62 Cb 0.23 0.14 -0.00 0.00 0.63 0.00 0.00 28.75 29.74 1nr3 h GLU 62 CO -0.27 1.26 0.10 0.82 -0.73 0.00 0.00 179.01 180.18 1nr3 h ILE 63 N 0.55 0.72 -0.01 2.32 5.03 0.26 -0.97 117.51 125.41 1nr3 h ILE 63 Ca -0.05 0.00 -0.00 0.00 -0.12 0.00 0.00 64.86 64.69 1nr3 h ILE 63 Cb 1.42 0.93 -0.00 0.00 -3.03 0.00 0.00 36.82 36.13 1nr3 h ILE 63 CO 0.16 0.00 0.01 0.40 -0.68 0.00 0.00 178.15 178.04 1nr3 h ILE 64 N 0.00 1.06 -0.27 -0.67 2.04 0.02 0.97 117.51 120.65 1nr3 h ILE 64 Ca 0.05 -0.17 -0.04 0.00 1.00 0.00 0.00 64.86 65.70 1nr3 h ILE 64 Cb 0.25 1.16 -0.02 0.00 -0.74 0.00 0.00 36.82 37.47 1nr3 h ILE 64 CO -0.00 0.05 -0.02 0.07 0.00 0.00 0.00 178.15 178.24 1nr3 h LYS 65 N -0.06 0.41 -0.05 2.37 2.10 -1.26 -1.72 116.57 118.36 1nr3 h LYS 65 Ca 0.00 -0.08 -0.18 0.00 -2.00 0.00 0.00 60.65 58.40 1nr3 h LYS 65 Cb 0.07 -0.06 -0.01 0.00 -0.90 0.00 0.00 32.23 31.33 1nr3 h LYS 65 CO -0.00 0.46 -0.73 0.00 -2.00 0.00 0.00 179.45 177.18 1nr3 h ARG 66 N 0.40 0.30 -0.08 0.07 2.47 -0.64 -3.19 114.38 113.71 1nr3 h ARG 66 Ca 0.09 -0.25 -0.00 0.00 -1.26 0.00 0.00 59.98 58.56 1nr3 h ARG 66 Cb 0.30 0.05 -0.00 0.00 -1.65 0.00 0.00 29.97 28.67 1nr3 h ARG 66 CO 0.01 0.90 0.04 -0.07 0.56 0.00 0.00 179.97 181.41 1nr3 h LEU 67 N 0.20 0.10 -0.62 3.04 3.38 0.18 -2.75 115.31 118.84 1nr3 h LEU 67 Ca -0.03 -0.10 0.12 0.00 0.09 0.00 0.00 57.88 57.96 1nr3 h LEU 67 Cb 1.29 -0.02 -0.12 0.00 0.09 0.00 0.00 40.66 41.90 1nr3 h LEU 67 CO 0.12 0.17 -0.24 -0.07 0.09 0.00 0.00 178.44 178.50 1nr3 h LEU 68 N 0.02 -0.85 -2.00 1.67 3.38 -1.37 2.02 115.31 118.18 1nr3 h LEU 68 Ca 0.03 0.21 0.05 0.00 0.09 0.00 0.00 57.88 58.26 1nr3 h LEU 68 Cb 0.09 0.48 -0.01 0.00 0.09 0.00 0.00 40.66 41.32 1nr3 h LEU 68 CO -0.00 -0.26 0.37 -0.33 0.09 0.00 0.00 178.44 178.31 1nr3 h GLU 69 N -0.08 0.00 0.07 1.13 4.39 -1.49 2.82 114.58 121.42 1nr3 h GLU 69 Ca 0.28 0.00 -0.36 0.00 0.34 0.00 0.00 59.36 59.62 1nr3 h GLU 69 Cb 0.52 0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 29.13 1nr3 h GLU 69 CO -0.68 0.00 -2.06 0.39 -1.16 0.00 0.00 179.01 175.50 1nr3 n GLU 70 N -3.26 0.69 -0.04 2.33 -0.58 0.60 -4.08 120.64 116.31 1nr3 n GLU 70 Ca 0.02 0.28 -0.03 0.00 -0.42 0.00 0.00 57.16 57.01 1nr3 n GLU 70 Cb 0.48 -1.65 -0.01 0.00 -0.57 0.00 0.00 31.44 29.69 1nr3 n GLU 70 CO 0.00 0.00 0.00 0.43 -0.48 0.00 0.00 177.13 177.08 1nr3 n SER 71 N -3.62 0.88 -0.66 1.62 7.64 0.32 -4.00 113.62 115.79 1nr3 n SER 71 Ca -0.37 0.39 0.50 0.00 1.01 0.00 0.00 58.87 60.40 1nr3 n SER 71 Cb 0.97 -0.67 0.78 0.00 -1.01 0.00 0.00 64.21 64.28 1nr3 n SER 71 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 1nr3 n ASN 72 N -3.40 0.03 0.20 6.43 5.15 0.92 0.21 115.26 124.81 1nr3 n ASN 72 Ca -0.04 1.02 -0.15 0.00 -0.60 0.00 0.00 54.58 54.81 1nr3 n ASN 72 Cb 0.15 -0.51 -0.08 0.00 -0.53 0.00 0.00 39.78 38.81 1nr3 n ASN 72 CO 0.00 0.00 0.00 0.11 1.40 0.00 0.00 177.26 178.77 1nr3 h LYS 73 N 0.00 -0.44 -0.24 1.20 1.57 -1.51 -2.62 116.57 114.53 1nr3 h LYS 73 Ca 0.91 0.03 0.00 0.00 -1.87 0.00 0.00 60.65 59.72 1nr3 h LYS 73 Cb 3.56 0.10 0.00 0.00 0.08 0.00 0.00 32.23 35.97 1nr3 h LYS 73 CO -0.07 -0.27 0.00 -0.85 -0.57 0.00 0.00 179.45 177.69 1nr3 n GLU 74 N -5.27 2.02 -2.15 3.15 -0.00 0.58 -4.92 120.64 114.05 1nr3 n GLU 74 Ca -0.10 -1.54 -0.02 0.00 -0.00 0.00 0.00 57.16 55.50 1nr3 n GLU 74 Cb 0.21 -1.44 -0.00 0.00 -0.00 0.00 0.00 31.44 30.21 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 1.27 4.12 3.94 -1.84 0.00 0.50 -5.07 105.19 108.10 1nr3 n GLY 75 Ca 0.17 -2.09 -0.24 0.00 0.00 0.00 0.00 46.02 43.86 1nr3 n GLY 75 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1nr3 s ILE 76 N -1.34 4.31 -0.67 -0.61 -1.09 -1.26 -4.67 121.20 115.88 1nr3 s ILE 76 Ca 0.01 -0.34 -0.27 0.00 -2.23 0.00 0.00 60.65 57.82 1nr3 s ILE 76 Cb 0.00 -3.61 -0.12 0.00 -1.58 0.00 0.00 42.46 37.15 1nr3 s ILE 76 CO 0.00 -0.47 2.50 1.57 -1.23 0.00 0.00 174.94 177.31 1nr3 n HIS 77 N -2.10 1.13 -4.22 3.97 -0.00 -1.26 -4.64 115.22 108.10 1nr3 n HIS 77 Ca 0.00 0.19 -0.17 0.00 -0.00 0.00 0.00 57.72 57.74 1nr3 n HIS 77 Cb 0.57 -2.52 -0.15 0.00 -0.00 0.00 0.00 29.99 27.89 1nr3 n HIS 77 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.34 176.88 1nr3 s VAL 78 N 11.18 0.51 -0.54 3.57 0.11 -1.26 -4.96 120.40 129.02 1nr3 s VAL 78 Ca 1.10 -0.25 0.04 0.00 -2.93 0.00 0.00 61.98 59.94 1nr3 s VAL 78 Cb -0.51 -0.45 0.39 0.00 -1.53 0.00 0.00 36.38 34.29 1nr3 s VAL 78 CO 0.33 0.16 1.22 2.30 -3.33 0.00 0.00 175.10 175.78 1nr3 n ILE 79 N 3.10 2.77 -2.39 7.04 -5.35 -1.26 -4.85 119.36 118.42 1nr3 n ILE 79 Ca -0.15 -5.00 -0.25 0.00 -0.27 0.00 0.00 62.75 57.08 1nr3 n ILE 79 Cb 0.57 -1.30 0.05 0.00 -1.74 0.00 0.00 39.64 37.22 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 -3.63 3.01 0.28 4.28 3.76 -1.26 -4.42 115.29 117.32 1nr3 s HIS 80 Ca 0.48 0.38 0.08 0.00 -0.15 0.00 0.00 55.06 55.85 1nr3 s HIS 80 Cb 0.38 -2.93 -0.04 0.00 1.11 0.00 0.00 32.58 31.10 1nr3 s HIS 80 CO -0.21 -1.08 0.18 -0.51 -0.85 0.00 0.00 174.74 172.27 1nr3 s ASP 81 N -4.42 5.24 0.50 1.40 -0.00 -1.26 -4.88 116.67 113.24 1nr3 s ASP 81 Ca 0.57 -0.42 0.15 0.00 -0.00 0.00 0.00 52.55 52.86 1nr3 s ASP 81 Cb -0.11 -1.15 1.19 0.00 -0.00 0.00 0.00 42.92 42.85 1nr3 s ASP 81 CO 0.43 -0.13 2.11 -1.28 -0.00 0.00 0.00 175.17 176.30 1nr3 h SER 82 N 1.50 0.03 0.35 0.27 0.87 -1.92 0.55 113.55 115.20 1nr3 h SER 82 Ca -0.46 -0.00 -0.19 0.00 -1.23 0.00 0.00 61.79 59.90 1nr3 h SER 82 Cb 1.25 -0.01 -0.00 0.00 -0.44 0.00 0.00 62.40 63.19 1nr3 h SER 82 CO 0.60 0.06 -0.81 0.40 -0.53 0.00 0.00 176.83 176.55 1nr3 h ILE 83 N 0.03 1.41 0.03 2.23 2.04 -1.97 -2.95 117.51 118.34 1nr3 h ILE 83 Ca 0.01 -2.31 -0.22 0.00 1.00 0.00 0.00 64.86 63.34 1nr3 h ILE 83 Cb 0.06 2.26 -0.01 0.00 -0.74 0.00 0.00 36.82 38.39 1nr3 h ILE 83 CO 0.00 0.69 -0.99 0.74 0.00 0.00 0.00 178.15 178.59 1nr3 h THR 84 N 0.22 1.51 -0.83 -0.27 2.02 -1.47 -3.03 112.91 111.06 1nr3 h THR 84 Ca -0.04 -2.80 0.01 0.00 0.77 0.00 0.00 66.41 64.35 1nr3 h THR 84 Cb 1.40 2.62 -0.04 0.00 -1.74 0.00 0.00 68.15 70.39 1nr3 h THR 84 CO 0.13 0.82 0.55 -0.07 0.37 0.00 0.00 175.52 177.32 1nr3 h LEU 85 N 0.10 0.94 -0.33 2.58 4.07 0.06 1.63 115.31 124.37 1nr3 h LEU 85 Ca -0.07 -0.02 -0.06 0.00 0.08 0.00 0.00 57.88 57.81 1nr3 h LEU 85 Cb 1.66 -0.23 -0.01 0.00 1.08 0.00 0.00 40.66 43.15 1nr3 h LEU 85 CO 0.15 0.68 -0.01 0.00 -1.08 0.00 0.00 178.44 178.18 1nr3 h ALA 86 N 1.49 0.45 -0.10 1.53 0.00 -1.50 0.59 119.26 121.71 1nr3 h ALA 86 Ca 0.30 -0.25 -0.06 0.00 0.00 0.00 0.00 54.91 54.90 1nr3 h ALA 86 Cb -0.12 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 17.55 1nr3 h ALA 86 CO -0.07 0.22 -0.17 0.35 0.00 0.00 0.00 179.25 179.59 1nr3 h PHE 87 N 0.39 0.36 0.01 0.00 3.57 -1.21 0.35 116.94 120.42 1nr3 h PHE 87 Ca 0.09 -0.13 -0.00 0.00 3.53 0.00 0.00 57.97 61.47 1nr3 h PHE 87 Cb 0.47 -0.07 0.00 0.00 2.79 0.00 0.00 35.95 39.14 1nr3 h PHE 87 CO 0.04 0.77 -0.01 -0.07 -2.23 0.00 0.00 178.31 176.81 1nr3 h LEU 88 N -0.14 -0.01 0.02 0.59 4.07 0.24 -2.87 115.31 117.20 1nr3 h LEU 88 Ca 0.01 -0.12 -0.00 0.00 0.08 0.00 0.00 57.88 57.85 1nr3 h LEU 88 Cb 0.74 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.48 1nr3 h LEU 88 CO 0.04 0.11 -0.01 0.40 -1.08 0.00 0.00 178.44 177.90 1nr3 h ILE 89 N -0.14 1.06 -1.36 1.22 2.04 0.14 -2.25 117.51 118.22 1nr3 h ILE 89 Ca -0.00 -0.24 0.47 0.00 1.00 0.00 0.00 64.86 66.09 1nr3 h ILE 89 Cb 0.13 1.22 -0.13 0.00 -0.74 0.00 0.00 36.82 37.30 1nr3 h ILE 89 CO 0.00 0.06 0.88 0.54 0.00 0.00 0.00 178.15 179.64 1nr3 n ARG 90 N -5.05 -0.03 -0.08 2.37 1.74 0.12 0.28 116.66 116.00 1nr3 n ARG 90 Ca -0.08 1.20 -0.12 0.00 -0.77 0.00 0.00 57.85 58.08 1nr3 n ARG 90 Cb 0.09 -2.38 -0.05 0.00 -1.02 0.00 0.00 32.46 29.10 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 0.48 -0.05 5.56 4.39 -1.19 1.03 114.58 124.80 1nr3 h GLU 91 Ca 0.85 -0.20 0.00 0.00 0.34 0.00 0.00 59.36 60.35 1nr3 h GLU 91 Cb 2.78 -0.02 0.00 0.00 -0.10 0.00 0.00 28.75 31.41 1nr3 h GLU 91 CO -0.42 0.73 0.00 0.36 -1.16 0.00 0.00 179.01 178.51 1nr3 n LYS 92 N -4.53 1.67 -2.70 2.33 -0.00 0.71 -4.49 118.16 111.15 1nr3 n LYS 92 Ca -0.04 -0.98 -0.04 0.00 -0.00 0.00 0.00 58.31 57.25 1nr3 n LYS 92 Cb 0.32 -1.46 0.03 0.00 -0.00 0.00 0.00 35.03 33.92 1nr3 n LYS 92 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1nr3 n ALA 93 N 0.20 -3.08 1.68 0.58 0.00 0.78 -4.97 120.51 115.70 1nr3 n ALA 93 Ca 0.18 -0.37 0.12 0.00 0.00 0.00 0.00 53.44 53.38 1nr3 n ALA 93 Cb 0.34 -2.65 0.73 0.00 0.00 0.00 0.00 19.45 17.88 1nr3 n ALA 93 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 1nr3 n SER 94 N 2.55 0.00 0.00 0.00 3.41 0.35 -3.61 113.62 116.32 1nr3 n SER 94 Ca 0.12 -0.91 0.00 0.00 -0.26 0.00 0.00 58.87 57.83 1nr3 n SER 94 Cb 0.63 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.58 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 -0.96 0.00 -3.01 7.33 8.25 -1.26 -4.87 115.22 120.69 1nr3 n HIS 95 Ca 0.18 0.00 -0.43 0.00 -0.26 0.00 0.00 57.72 57.21 1nr3 n HIS 95 Cb 0.08 0.00 -0.06 0.00 1.12 0.00 0.00 29.99 31.14 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 0.23 3.32 0.44 -0.41 1.81 -1.25 -5.03 118.95 118.05 1nr3 s ARG 96 Ca 0.00 -0.30 0.06 0.00 -1.72 0.00 0.00 55.73 53.77 1nr3 s ARG 96 Cb 0.00 -3.98 -0.05 0.00 -0.45 0.00 0.00 34.95 30.48 1nr3 s ARG 96 CO 0.00 -1.14 0.11 0.42 -0.68 0.00 0.00 175.30 174.01 1nr3 s ILE 97 N 3.16 1.98 0.16 1.52 1.09 -1.26 -4.83 121.20 123.01 1nr3 s ILE 97 Ca 0.26 -1.83 -0.08 0.00 -1.10 0.00 0.00 60.65 57.90 1nr3 s ILE 97 Cb -0.14 -2.81 -0.06 0.00 -1.06 0.00 0.00 42.46 38.39 1nr3 s ILE 97 CO 0.20 0.00 0.46 0.54 -0.10 0.00 0.00 174.94 176.04 1nr3 s VAL 98 N -2.69 5.04 0.21 2.92 0.11 -1.26 -5.09 120.40 119.63 1nr3 s VAL 98 Ca 0.33 0.35 0.00 0.00 -2.93 0.00 0.00 61.98 59.73 1nr3 s VAL 98 Cb 0.05 -3.63 -0.00 0.00 -1.53 0.00 0.00 36.38 31.27 1nr3 s VAL 98 CO 0.18 0.07 0.01 1.41 -3.33 0.00 0.00 175.10 173.44 1nr3 n HIS 99 N 0.24 0.40 -3.47 1.54 8.25 -1.26 -4.62 115.22 116.30 1nr3 n HIS 99 Ca -0.03 -1.07 0.01 0.00 -0.26 0.00 0.00 57.72 56.37 1nr3 n HIS 99 Cb 0.52 -0.11 -0.04 0.00 1.12 0.00 0.00 29.99 31.48 1nr3 n HIS 99 CO 0.00 0.00 0.00 -0.98 0.64 0.00 0.00 176.34 176.00 1nr3 s ARG 100 N -2.75 0.41 0.10 -0.41 1.04 -1.26 -4.95 118.95 111.13 1nr3 s ARG 100 Ca 0.02 1.00 0.07 0.00 -1.04 0.00 0.00 55.73 55.77 1nr3 s ARG 100 Cb 0.00 0.60 -0.04 0.00 -2.04 0.00 0.00 34.95 33.47 1nr3 s ARG 100 CO 0.01 -0.16 -0.08 0.54 -0.04 0.00 0.00 175.30 175.57 1nr3 s VAL 101 N 2.65 3.49 -0.82 4.99 0.11 -1.26 -4.98 120.40 124.57 1nr3 s VAL 101 Ca -0.03 -1.23 -0.02 0.00 -2.93 0.00 0.00 61.98 57.78 1nr3 s VAL 101 Cb -0.09 -2.64 0.20 0.00 -1.53 0.00 0.00 36.38 32.33 1nr3 s VAL 101 CO -0.18 0.11 0.68 0.54 -3.33 0.00 0.00 175.10 172.92 1nr3 s VAL 102 N -1.24 4.14 0.00 2.04 0.11 -1.26 -3.90 120.40 120.29 1nr3 s VAL 102 Ca 0.22 -3.66 0.00 0.00 -2.93 0.00 0.00 61.98 55.61 1nr3 s VAL 102 Cb -0.11 -3.60 0.00 0.00 -1.53 0.00 0.00 36.38 31.13 1nr3 s VAL 102 CO 0.15 -1.03 0.00 1.17 -3.33 0.00 0.00 175.10 172.05 1nr3 n LYS 103 N 2.60 0.00 -4.41 1.54 4.81 -1.26 -4.75 118.16 116.69 1nr3 n LYS 103 Ca 0.18 0.00 -0.22 0.00 -0.87 0.00 0.00 58.31 57.40 1nr3 n LYS 103 Cb 0.37 0.00 -0.08 0.00 0.02 0.00 0.00 35.03 35.34 1nr3 n LYS 103 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1nr3 s SER 104 N -0.88 2.15 -0.10 3.14 0.15 -1.26 -5.00 113.70 111.89 1nr3 s SER 104 Ca 0.00 -1.65 -0.04 0.00 0.70 0.00 0.00 55.95 54.96 1nr3 s SER 104 Cb 0.00 0.47 -0.04 0.00 -1.71 0.00 0.00 66.02 64.74 1nr3 s SER 104 CO 0.00 -0.94 0.05 -0.62 1.20 0.00 0.00 173.24 172.93 1nr3 s ASP 105 N -3.48 5.66 -0.21 5.45 2.15 -1.26 -4.32 116.67 120.66 1nr3 s ASP 105 Ca 0.31 0.25 -0.17 0.00 0.43 0.00 0.00 52.55 53.37 1nr3 s ASP 105 Cb 0.03 -1.72 0.06 0.00 -0.30 0.00 0.00 42.92 41.00 1nr3 s ASP 105 CO 0.18 0.37 0.55 0.12 -0.17 0.00 0.00 175.17 176.23 1nr3 s PHE 106 N -0.84 -0.67 -0.10 -5.34 2.19 -0.63 -4.51 117.98 108.08 1nr3 s PHE 106 Ca 0.13 1.54 -0.03 0.00 0.33 0.00 0.00 56.93 58.90 1nr3 s PHE 106 Cb -0.12 0.28 -0.04 0.00 -1.31 0.00 0.00 43.02 41.83 1nr3 s PHE 106 CO 0.03 -0.33 0.04 -1.21 1.83 0.00 0.00 175.22 175.58 1nr3 s GLU 107 N 0.65 3.12 -0.02 10.12 2.02 0.41 0.70 118.70 135.70 1nr3 s GLU 107 Ca -0.03 -0.33 0.04 0.00 0.02 0.00 0.00 54.97 54.67 1nr3 s GLU 107 Cb -0.05 -2.91 -0.01 0.00 0.10 0.00 0.00 34.13 31.27 1nr3 s GLU 107 CO -0.04 0.72 -0.13 0.42 0.02 0.00 0.00 175.26 176.25 1nr3 s ILE 108 N -0.91 1.06 0.20 -1.63 1.09 -0.06 -1.76 121.20 119.19 1nr3 s ILE 108 Ca 0.14 -0.55 -0.13 0.00 -1.10 0.00 0.00 60.65 59.01 1nr3 s ILE 108 Cb -0.12 -0.91 0.00 0.00 -1.06 0.00 0.00 42.46 40.38 1nr3 s ILE 108 CO 0.03 0.31 0.42 -0.83 -0.10 0.00 0.00 174.94 174.77 1nr3 s GLY 109 N -0.10 0.31 0.11 6.18 0.00 0.31 -1.14 107.32 113.00 1nr3 s GLY 109 Ca 0.01 -0.67 -0.16 0.00 0.00 0.00 0.00 44.72 43.90 1nr3 s GLY 109 CO 0.00 -0.58 0.39 0.14 0.00 0.00 0.00 173.10 173.05 1nr3 s VAL 110 N -3.95 0.07 -0.04 1.40 1.01 0.42 0.19 120.40 119.50 1nr3 s VAL 110 Ca 0.16 -0.59 0.08 0.00 0.00 0.00 0.00 61.98 61.63 1nr3 s VAL 110 Cb 0.01 -1.14 -0.11 0.00 0.00 0.00 0.00 36.38 35.14 1nr3 s VAL 110 CO 0.02 -0.32 0.11 0.35 0.00 0.00 0.00 175.10 175.26 1nr3 n THR 111 N -0.09 0.23 0.04 3.92 -2.24 -1.19 0.17 114.28 115.12 1nr3 n THR 111 Ca -0.16 -0.25 0.00 0.00 -2.27 0.00 0.00 64.05 61.37 1nr3 n THR 111 Cb 0.63 -0.17 0.00 0.00 -2.10 0.00 0.00 70.33 68.68 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 -2.00 0.00 0.00 -0.78 1.74 -1.26 -3.21 116.66 111.14 1nr3 n ARG 112 Ca -0.06 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.02 1nr3 n ARG 112 Cb 0.45 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.89 1nr3 n ARG 112 CO 0.00 0.00 0.00 -3.47 -1.52 0.00 0.00 177.63 172.64 1nr3 n ASP 113 N -2.72 0.00 -0.03 0.55 2.03 -1.26 -4.67 116.55 110.44 1nr3 n ASP 113 Ca 0.00 0.00 -0.01 0.00 0.52 0.00 0.00 54.79 55.30 1nr3 n ASP 113 Cb 0.00 0.00 -0.00 0.00 -0.72 0.00 0.00 41.12 40.40 1nr3 n ASP 113 CO 0.00 0.00 0.00 1.23 -1.92 0.00 0.00 177.20 176.51 1nr3 h GLY 114 N 0.00 0.00 -4.85 0.27 0.00 -1.97 -3.34 103.07 93.18 1nr3 h GLY 114 Ca 0.00 0.00 -0.56 0.00 0.00 0.00 0.00 47.33 46.77 1nr3 h GLY 114 CO 0.00 0.00 0.34 -0.54 0.00 0.00 0.00 176.54 176.34 1nr3 s GLU 115 N -1.47 4.44 0.41 4.80 2.02 -1.26 -4.73 118.70 122.91 1nr3 s GLU 115 Ca -0.03 1.18 0.07 0.00 0.02 0.00 0.00 54.97 56.21 1nr3 s GLU 115 Cb 0.00 -3.50 -0.07 0.00 0.10 0.00 0.00 34.13 30.66 1nr3 s GLU 115 CO 0.04 -0.13 0.04 0.96 0.02 0.00 0.00 175.26 176.19 1nr3 s ILE 116 N 1.40 2.09 -0.00 -1.63 -5.25 -1.26 -3.20 121.20 113.35 1nr3 s ILE 116 Ca 0.44 -1.94 0.03 0.00 -0.99 0.00 0.00 60.65 58.19 1nr3 s ILE 116 Cb -0.19 -2.98 -0.01 0.00 2.95 0.00 0.00 42.46 42.24 1nr3 s ILE 116 CO 0.20 -0.01 -0.10 0.27 -1.79 0.00 0.00 174.94 173.51 1nr3 s ILE 117 N -2.68 0.77 0.13 8.37 -5.25 0.13 -4.93 121.20 117.75 1nr3 s ILE 117 Ca 0.36 -0.46 0.08 0.00 -0.99 0.00 0.00 60.65 59.64 1nr3 s ILE 117 Cb 0.08 -0.65 -0.04 0.00 2.95 0.00 0.00 42.46 44.80 1nr3 s ILE 117 CO 0.19 0.19 -0.18 0.68 -1.79 0.00 0.00 174.94 174.03 1nr3 s VAL 118 N -0.29 1.63 -0.30 8.37 -7.23 -1.25 -0.53 120.40 120.80 1nr3 s VAL 118 Ca 0.03 -1.72 -0.13 0.00 -1.81 0.00 0.00 61.98 58.35 1nr3 s VAL 118 Cb -0.04 -1.64 0.17 0.00 0.56 0.00 0.00 36.38 35.43 1nr3 s VAL 118 CO -0.00 -0.25 0.94 -0.62 -0.31 0.00 0.00 175.10 174.86 1nr3 s ASP 119 N -2.33 -0.66 -0.23 4.85 -1.08 -0.73 -4.92 116.67 111.57 1nr3 s ASP 119 Ca 0.10 0.75 -0.06 0.00 -0.52 0.00 0.00 52.55 52.81 1nr3 s ASP 119 Cb -0.07 1.69 -0.21 0.00 -1.46 0.00 0.00 42.92 42.86 1nr3 s ASP 119 CO 0.05 -0.13 3.46 0.18 0.52 0.00 0.00 175.17 179.26 1nr3 n LEU 120 N 5.15 5.77 -1.61 -1.34 4.32 -1.26 0.16 117.00 128.19 1nr3 n LEU 120 Ca -0.08 -3.41 0.00 0.00 -0.02 0.00 0.00 56.01 52.50 1nr3 n LEU 120 Cb 0.52 -1.42 0.00 0.00 -1.62 0.00 0.00 43.42 40.91 1nr3 n LEU 120 CO -0.05 1.75 -0.46 -3.20 -1.22 0.00 0.00 177.39 174.20 1nr3 n ASN 121 N 2.45 -8.68 0.00 -1.43 2.85 -1.26 -4.84 115.26 104.36 1nr3 n ASN 121 Ca 0.48 1.36 0.00 0.00 -0.11 0.00 0.00 54.58 56.31 1nr3 n ASN 121 Cb 0.80 -4.92 0.00 0.00 1.24 0.00 0.00 39.78 36.90 1nr3 n ASN 121 CO 0.00 0.00 0.00 -1.54 -2.11 0.00 0.00 177.26 173.61