#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cr4 n SER 2 N 0.00 0.82 -4.36 1.61 7.64 -1.26 -5.04 113.62 113.04 2cr4 n SER 2 Ca 0.00 0.65 -0.18 0.00 1.01 0.00 0.00 58.87 60.35 2cr4 n SER 2 Cb 0.00 -1.46 -0.10 0.00 -1.01 0.00 0.00 64.21 61.64 2cr4 n SER 2 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 2cr4 s SER 3 N -1.80 1.70 0.00 6.43 0.01 -1.26 -5.15 113.70 113.64 2cr4 s SER 3 Ca 0.74 -1.33 0.00 0.00 1.31 0.00 0.00 55.95 56.67 2cr4 s SER 3 Cb -0.33 0.05 0.00 0.00 0.21 0.00 0.00 66.02 65.95 2cr4 s SER 3 CO 0.50 -0.63 0.00 0.61 0.41 0.00 0.00 173.24 174.12 2cr4 n GLY 4 N -0.51 -0.78 3.70 3.44 0.00 -1.26 -5.13 105.19 104.65 2cr4 n GLY 4 Ca -0.02 -1.02 -0.43 0.00 0.00 0.00 0.00 46.02 44.56 2cr4 n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2cr4 n SER 5 N 0.69 2.86 -3.52 1.61 7.64 -1.26 -4.99 113.62 116.65 2cr4 n SER 5 Ca 0.00 1.19 -0.09 0.00 1.01 0.00 0.00 58.87 60.98 2cr4 n SER 5 Cb 0.00 -1.49 -0.03 0.00 -1.01 0.00 0.00 64.21 61.68 2cr4 n SER 5 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 2cr4 s SER 6 N -0.16 -0.38 -0.20 6.43 0.15 -1.26 -5.16 113.70 113.12 2cr4 s SER 6 Ca 0.58 0.13 -0.07 0.00 0.70 0.00 0.00 55.95 57.28 2cr4 s SER 6 Cb -0.57 0.38 -0.04 0.00 -1.71 0.00 0.00 66.02 64.07 2cr4 s SER 6 CO 0.60 -0.56 0.07 -0.83 1.20 0.00 0.00 173.24 173.71 2cr4 s GLY 7 N -2.10 1.88 -0.79 9.45 0.00 -1.26 -5.04 107.32 109.45 2cr4 s GLY 7 Ca 0.03 -0.83 0.02 0.00 0.00 0.00 0.00 44.72 43.94 2cr4 s GLY 7 CO -0.06 0.16 0.64 1.18 0.00 0.00 0.00 173.10 175.03 2cr4 n GLU 8 N 3.85 2.23 -0.47 2.90 4.71 -1.26 -4.83 120.64 127.76 2cr4 n GLU 8 Ca -0.16 -4.50 0.08 0.00 -0.01 0.00 0.00 57.16 52.56 2cr4 n GLU 8 Cb 0.52 -2.34 0.25 0.00 -1.01 0.00 0.00 31.44 28.86 2cr4 n GLU 8 CO 0.00 0.00 0.00 -0.25 0.09 0.00 0.00 177.13 176.97 2cr4 n ASP 9 N 2.04 3.77 -3.74 1.62 9.92 -1.26 -4.97 116.55 123.94 2cr4 n ASP 9 Ca 0.21 -3.08 -0.21 0.00 -0.53 0.00 0.00 54.79 51.18 2cr4 n ASP 9 Cb 0.36 -0.55 -0.07 0.00 -0.64 0.00 0.00 41.12 40.22 2cr4 n ASP 9 CO 0.00 0.00 0.00 -1.22 0.13 0.00 0.00 177.20 176.11 2cr4 n TYR 10 N -0.57 -0.86 0.02 1.24 4.02 -1.26 -4.77 117.16 114.98 2cr4 n TYR 10 Ca 0.22 0.42 -0.02 0.00 -0.01 0.00 0.00 57.90 58.51 2cr4 n TYR 10 Cb 0.91 -1.91 -0.10 0.00 -0.02 0.00 0.00 39.34 38.23 2cr4 n TYR 10 CO 0.00 0.00 0.00 1.05 -1.01 0.00 0.00 176.86 176.90 2cr4 h GLU 11 N -0.90 0.00 -1.67 -0.72 9.09 -1.95 -3.35 114.58 115.08 2cr4 h GLU 11 Ca -0.45 0.00 -0.14 0.00 0.05 0.00 0.00 59.36 58.82 2cr4 h GLU 11 Cb 0.95 0.00 -0.06 0.00 -1.65 0.00 0.00 28.75 27.99 2cr4 h GLU 11 CO 0.49 0.36 0.18 1.63 0.05 0.00 0.00 179.01 181.71 2cr4 n LYS 12 N -2.95 1.34 -3.94 1.06 5.02 -1.26 -4.88 118.16 112.54 2cr4 n LYS 12 Ca -0.11 -0.68 -0.31 0.00 -2.02 0.00 0.00 58.31 55.19 2cr4 n LYS 12 Cb 0.90 -1.27 -0.05 0.00 -0.02 0.00 0.00 35.03 34.59 2cr4 n LYS 12 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 2cr4 s VAL 13 N -0.96 5.26 -0.02 -0.18 -7.23 -1.26 -5.04 120.40 110.96 2cr4 s VAL 13 Ca 0.13 -0.42 -0.24 0.00 -1.81 0.00 0.00 61.98 59.64 2cr4 s VAL 13 Cb 0.11 -3.54 -0.18 0.00 0.56 0.00 0.00 36.38 33.32 2cr4 s VAL 13 CO 0.00 0.17 1.16 1.55 -0.31 0.00 0.00 175.10 177.67 2cr4 h PRO 14 N 3.23 -0.15 -4.03 4.82 0.13 -1.95 -3.41 132.00 130.63 2cr4 h PRO 14 Ca -0.46 0.01 -0.62 0.00 -0.87 0.00 0.00 66.00 64.06 2cr4 h PRO 14 Cb 1.16 0.03 -0.40 0.00 0.13 0.00 0.00 31.00 31.93 2cr4 h PRO 14 CO 0.73 0.28 -0.73 -0.51 -0.23 0.00 0.00 178.00 177.54 2cr4 s LEU 15 N -9.24 3.52 0.79 1.56 2.01 -1.26 -4.82 118.68 111.24 2cr4 s LEU 15 Ca -0.15 -2.00 -0.11 0.00 0.01 0.00 0.00 54.13 51.89 2cr4 s LEU 15 Cb 0.01 -1.26 0.07 0.00 0.01 0.00 0.00 46.19 45.02 2cr4 s LEU 15 CO 0.59 -0.38 1.09 -2.16 1.01 0.00 0.00 176.35 176.50 2cr4 s PRO 16 N 1.13 2.11 -0.10 1.29 0.04 -1.26 -4.91 135.00 133.29 2cr4 s PRO 16 Ca 0.11 1.12 0.01 0.00 0.04 0.00 0.00 61.00 62.28 2cr4 s PRO 16 Cb -0.19 -1.88 0.14 0.00 0.04 0.00 0.00 34.50 32.61 2cr4 s PRO 16 CO -0.15 -1.73 1.29 0.09 0.04 0.00 0.00 177.00 176.54 2cr4 n ASN 17 N -3.58 3.46 -0.07 6.66 3.02 -1.26 -3.69 115.26 119.81 2cr4 n ASN 17 Ca 0.09 -2.39 -0.10 0.00 -0.03 0.00 0.00 54.58 52.15 2cr4 n ASN 17 Cb 0.53 -0.63 -0.06 0.00 -0.61 0.00 0.00 39.78 39.01 2cr4 n ASN 17 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 2cr4 n SER 18 N 0.23 2.65 -0.16 6.41 7.64 -1.26 -4.66 113.62 124.48 2cr4 n SER 18 Ca 0.13 -0.03 -0.08 0.00 1.01 0.00 0.00 58.87 59.90 2cr4 n SER 18 Cb 0.73 -0.24 0.00 0.00 -1.01 0.00 0.00 64.21 63.70 2cr4 n SER 18 CO 0.00 0.00 0.00 -0.37 -3.01 0.00 0.00 175.04 171.66 2cr4 h VAL 19 N -0.08 1.20 -2.31 0.44 -1.51 -1.59 -3.41 116.25 108.98 2cr4 h VAL 19 Ca -0.30 -0.58 -0.56 0.00 -1.23 0.00 0.00 66.70 64.03 2cr4 h VAL 19 Cb 1.43 0.73 0.00 0.00 -2.13 0.00 0.00 31.29 31.32 2cr4 h VAL 19 CO -0.07 0.22 1.31 -0.36 -1.23 0.00 0.00 177.57 177.43 2cr4 s PHE 20 N -5.63 1.41 0.02 5.19 0.40 -1.25 -2.47 117.98 115.64 2cr4 s PHE 20 Ca -0.13 0.11 0.08 0.00 -0.60 0.00 0.00 56.93 56.40 2cr4 s PHE 20 Cb 0.11 -4.07 -0.02 0.00 0.51 0.00 0.00 43.02 39.54 2cr4 s PHE 20 CO 0.76 -4.49 -0.25 0.54 0.70 0.00 0.00 175.22 172.48 2cr4 s VAL 21 N 6.03 2.03 -0.35 -0.44 0.11 -0.27 -4.99 120.40 122.52 2cr4 s VAL 21 Ca 0.89 -1.23 0.02 0.00 -2.93 0.00 0.00 61.98 58.73 2cr4 s VAL 21 Cb -0.35 -1.72 0.24 0.00 -1.53 0.00 0.00 36.38 33.02 2cr4 s VAL 21 CO 0.37 0.44 1.18 -3.20 -3.33 0.00 0.00 175.10 170.56 2cr4 n ASN 22 N 2.09 3.04 -4.62 3.54 2.85 -1.26 -3.83 115.26 117.06 2cr4 n ASN 22 Ca -0.16 -2.47 -0.38 0.00 -0.11 0.00 0.00 54.58 51.46 2cr4 n ASN 22 Cb 0.52 -0.60 -0.10 0.00 1.24 0.00 0.00 39.78 40.84 2cr4 n ASN 22 CO 0.00 0.00 0.00 0.28 -2.11 0.00 0.00 177.26 175.43 2cr4 s THR 23 N -1.28 5.28 -0.42 -0.44 -1.32 -1.26 -4.96 115.64 111.24 2cr4 s THR 23 Ca 0.19 0.33 0.05 0.00 -1.21 0.00 0.00 61.69 61.05 2cr4 s THR 23 Cb 0.16 -3.58 0.64 0.00 -1.51 0.00 0.00 72.50 68.20 2cr4 s THR 23 CO 0.04 0.26 1.83 0.35 -2.21 0.00 0.00 174.62 174.89 2cr4 n THR 24 N 4.77 3.08 -3.85 5.08 -2.24 -1.26 -3.62 114.28 116.24 2cr4 n THR 24 Ca -0.12 -2.07 -0.30 0.00 -2.27 0.00 0.00 64.05 59.28 2cr4 n THR 24 Cb 0.52 -0.44 -0.15 0.00 -2.10 0.00 0.00 70.33 68.15 2cr4 n THR 24 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 2cr4 s GLU 25 N -3.29 1.14 0.49 -0.78 0.41 -1.26 -4.96 118.70 110.45 2cr4 s GLU 25 Ca 0.55 -1.13 0.30 0.00 -0.41 0.00 0.00 54.97 54.28 2cr4 s GLU 25 Cb 0.47 -2.42 1.40 0.00 -1.78 0.00 0.00 34.13 31.79 2cr4 s GLU 25 CO 0.09 -0.82 1.78 0.66 -0.49 0.00 0.00 175.26 176.48 2cr4 h SER 26 N 7.97 0.16 -0.52 -0.19 4.64 -1.93 0.36 113.55 124.04 2cr4 h SER 26 Ca -0.13 0.04 -0.05 0.00 -0.47 0.00 0.00 61.79 61.17 2cr4 h SER 26 Cb 1.05 0.01 -0.02 0.00 -0.31 0.00 0.00 62.40 63.13 2cr4 h SER 26 CO 0.45 0.02 0.13 0.00 -0.87 0.00 0.00 176.83 176.56 2cr4 h GLU 28 N 0.73 -0.54 -0.69 0.00 4.57 -0.71 -2.65 114.58 115.29 2cr4 h GLU 28 Ca 0.17 0.04 0.13 0.00 -1.18 0.00 0.00 59.36 58.51 2cr4 h GLU 28 Cb 0.33 0.12 -0.13 0.00 -0.16 0.00 0.00 28.75 28.91 2cr4 h GLU 28 CO 0.00 -0.34 -0.28 0.28 -1.18 0.00 0.00 179.01 177.48 2cr4 h VAL 29 N -0.58 0.18 -1.00 0.32 2.07 -1.46 0.43 116.25 116.21 2cr4 h VAL 29 Ca -0.06 0.00 0.11 0.00 0.82 0.00 0.00 66.70 67.58 2cr4 h VAL 29 Cb 0.44 0.18 -0.08 0.00 -1.52 0.00 0.00 31.29 30.32 2cr4 h VAL 29 CO 0.09 0.00 0.63 -0.08 0.02 0.00 0.00 177.57 178.24 2cr4 h GLU 30 N -0.08 0.97 -0.05 1.57 4.81 -1.40 -1.60 114.58 118.80 2cr4 h GLU 30 Ca 0.29 -0.06 -0.01 0.00 -0.13 0.00 0.00 59.36 59.45 2cr4 h GLU 30 Cb 0.56 -0.22 -0.00 0.00 0.63 0.00 0.00 28.75 29.71 2cr4 h GLU 30 CO -0.75 0.64 -0.03 -0.09 -0.73 0.00 0.00 179.01 178.06 2cr4 h ARG 31 N 1.00 0.11 -0.48 1.92 2.43 0.04 -3.21 114.38 116.20 2cr4 h ARG 31 Ca 0.49 -0.05 0.09 0.00 -0.81 0.00 0.00 59.98 59.70 2cr4 h ARG 31 Cb 0.46 -0.00 -0.08 0.00 -0.42 0.00 0.00 29.97 29.93 2cr4 h ARG 31 CO -0.25 0.50 -0.04 -0.07 -1.51 0.00 0.00 179.97 178.60 2cr4 h LEU 32 N -0.29 -0.29 -0.18 3.80 3.38 -0.03 0.80 115.31 122.50 2cr4 h LEU 32 Ca 0.01 0.12 0.02 0.00 0.09 0.00 0.00 57.88 58.13 2cr4 h LEU 32 Cb 0.47 0.24 -0.04 0.00 0.09 0.00 0.00 40.66 41.41 2cr4 h LEU 32 CO 0.01 -0.10 -0.27 -0.26 0.09 0.00 0.00 178.44 177.91 2cr4 h PHE 33 N 0.07 -0.82 -0.19 1.13 -1.00 -1.33 0.67 116.94 115.47 2cr4 h PHE 33 Ca 0.24 0.04 0.04 0.00 2.81 0.00 0.00 57.97 61.10 2cr4 h PHE 33 Cb 0.36 0.38 -0.01 0.00 3.61 0.00 0.00 35.95 40.29 2cr4 h PHE 33 CO -0.34 -0.24 0.13 0.87 -1.61 0.00 0.00 178.31 177.12 2cr4 h LYS 34 N -0.20 0.09 -0.17 1.51 1.57 -1.49 -0.93 116.57 116.93 2cr4 h LYS 34 Ca 0.03 -0.01 -0.12 0.00 -1.87 0.00 0.00 60.65 58.69 2cr4 h LYS 34 Cb 0.29 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.57 2cr4 h LYS 34 CO -0.28 0.06 -0.41 0.00 -0.57 0.00 0.00 179.45 178.25 2cr4 h ALA 35 N 1.90 0.98 -0.38 3.86 0.00 0.15 -2.74 119.26 123.03 2cr4 h ALA 35 Ca 0.09 -0.43 -0.07 0.00 0.00 0.00 0.00 54.91 54.50 2cr4 h ALA 35 Cb 0.24 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 17.88 2cr4 h ALA 35 CO -0.01 0.62 0.09 -2.37 0.00 0.00 0.00 179.25 177.58 2cr4 n THR 36 N -4.02 1.72 -4.57 0.00 5.66 0.21 -4.88 114.28 108.40 2cr4 n THR 36 Ca -0.02 -0.85 -0.33 0.00 -3.05 0.00 0.00 64.05 59.80 2cr4 n THR 36 Cb 0.50 -0.46 -0.11 0.00 -1.55 0.00 0.00 70.33 68.71 2cr4 n THR 36 CO 0.00 0.00 0.00 -0.44 -3.05 0.00 0.00 175.07 171.58 2cr4 s SER 37 N -0.39 4.54 0.32 1.09 0.01 -1.03 -5.01 113.70 113.22 2cr4 s SER 37 Ca 0.31 -0.12 0.11 0.00 1.31 0.00 0.00 55.95 57.56 2cr4 s SER 37 Cb 0.24 -1.07 0.52 0.00 0.21 0.00 0.00 66.02 65.92 2cr4 s SER 37 CO 0.08 0.32 1.71 1.55 0.41 0.00 0.00 173.24 177.31 2cr4 h PRO 38 N 4.87 0.05 -0.59 12.44 0.13 -1.87 -3.07 132.00 143.96 2cr4 h PRO 38 Ca -0.48 -0.02 -0.36 0.00 -0.87 0.00 0.00 66.00 64.27 2cr4 h PRO 38 Cb 1.17 0.00 -0.21 0.00 0.13 0.00 0.00 31.00 32.09 2cr4 h PRO 38 CO 0.53 0.52 0.01 0.54 -0.23 0.00 0.00 178.00 179.37 2cr4 n ARG 39 N -3.96 2.30 -1.90 0.86 1.74 -1.26 -4.91 116.66 109.52 2cr4 n ARG 39 Ca -0.02 -3.36 -0.14 0.00 -0.77 0.00 0.00 57.85 53.56 2cr4 n ARG 39 Cb 0.51 -2.01 -0.04 0.00 -1.02 0.00 0.00 32.46 29.91 2cr4 n ARG 39 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2cr4 n GLY 40 N -1.03 0.47 3.25 -0.13 0.00 -1.16 -4.92 105.19 101.67 2cr4 n GLY 40 Ca 0.43 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.33 2cr4 n GLY 40 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2cr4 s GLU 41 N -4.08 0.39 0.68 1.61 -1.05 -1.25 -4.84 118.70 110.15 2cr4 s GLU 41 Ca 0.00 0.69 -0.14 0.00 -0.15 0.00 0.00 54.97 55.37 2cr4 s GLU 41 Cb 0.00 0.03 0.01 0.00 -0.44 0.00 0.00 34.13 33.73 2cr4 s GLU 41 CO 0.00 -0.13 1.11 -1.25 0.95 0.00 0.00 175.26 175.94 2cr4 s PRO 42 N 1.05 2.71 -0.06 -4.83 0.04 -1.26 -4.64 135.00 128.01 2cr4 s PRO 42 Ca -0.07 1.35 -0.19 0.00 0.04 0.00 0.00 61.00 62.13 2cr4 s PRO 42 Cb -0.07 -1.94 -0.05 0.00 0.04 0.00 0.00 34.50 32.48 2cr4 s PRO 42 CO -0.09 -1.31 0.52 -0.65 0.04 0.00 0.00 177.00 175.51 2cr4 s GLN 43 N -4.24 4.27 -0.14 4.56 -0.21 -1.26 -4.99 119.66 117.65 2cr4 s GLN 43 Ca 0.66 0.56 -0.41 0.00 0.02 0.00 0.00 55.36 56.19 2cr4 s GLN 43 Cb -0.20 -3.37 -0.18 0.00 1.00 0.00 0.00 33.01 30.26 2cr4 s GLN 43 CO 0.44 0.31 1.39 -3.47 -2.12 0.00 0.00 175.29 171.83 2cr4 n ASP 44 N 3.08 1.17 0.00 5.90 -0.08 -1.26 -0.73 116.55 124.62 2cr4 n ASP 44 Ca -0.08 1.14 0.00 0.00 -1.51 0.00 0.00 54.79 54.34 2cr4 n ASP 44 Cb 0.51 -1.03 0.00 0.00 2.34 0.00 0.00 41.12 42.95 2cr4 n ASP 44 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 2cr4 n GLY 45 N 2.83 0.82 3.49 0.27 0.00 -1.25 -4.62 105.19 106.72 2cr4 n GLY 45 Ca 0.23 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.80 2cr4 n GLY 45 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 2cr4 n LEU 46 N 0.00 1.88 -4.59 0.99 7.94 0.09 -3.48 117.00 119.83 2cr4 n LEU 46 Ca 0.00 0.12 -0.24 0.00 -1.11 0.00 0.00 56.01 54.78 2cr4 n LEU 46 Cb 0.00 -1.29 -0.08 0.00 0.53 0.00 0.00 43.42 42.57 2cr4 n LEU 46 CO 0.00 -0.95 -0.36 -0.72 -1.11 0.00 0.00 177.39 174.25 2cr4 s TYR 47 N 8.95 2.53 0.20 1.96 1.13 -0.83 0.50 117.35 131.78 2cr4 s TYR 47 Ca 1.11 -0.32 -0.08 0.00 -1.41 0.00 0.00 57.07 56.38 2cr4 s TYR 47 Cb -0.74 -1.23 0.03 0.00 -1.10 0.00 0.00 41.96 38.93 2cr4 s TYR 47 CO 0.43 0.61 0.41 0.00 -2.51 0.00 0.00 175.55 174.48 2cr4 s ILE 49 N -2.53 0.17 0.30 0.00 1.01 -1.03 -1.61 121.20 117.50 2cr4 s ILE 49 Ca 0.08 -0.18 0.11 0.00 0.00 0.00 0.00 60.65 60.66 2cr4 s ILE 49 Cb -0.02 -0.66 -0.06 0.00 0.01 0.00 0.00 42.46 41.73 2cr4 s ILE 49 CO 0.06 -0.13 -0.16 0.00 0.00 0.00 0.00 174.94 174.71 2cr4 s ARG 50 N 2.03 1.71 0.60 2.79 1.70 -1.26 -1.12 118.95 125.42 2cr4 s ARG 50 Ca 0.02 -1.82 -0.14 0.00 -0.47 0.00 0.00 55.73 53.31 2cr4 s ARG 50 Cb -0.15 -1.72 -0.04 0.00 -0.57 0.00 0.00 34.95 32.47 2cr4 s ARG 50 CO -0.07 0.26 1.04 -0.80 -1.08 0.00 0.00 175.30 174.64 2cr4 s ASN 51 N -3.54 5.94 -0.00 -2.89 0.01 -1.24 -2.16 114.94 111.07 2cr4 s ASN 51 Ca 0.31 1.66 -0.04 0.00 -0.71 0.00 0.00 52.86 54.07 2cr4 s ASN 51 Cb -0.02 -2.51 -0.02 0.00 0.41 0.00 0.00 41.25 39.11 2cr4 s ASN 51 CO 0.15 -1.06 -0.09 -0.24 -1.51 0.00 0.00 177.10 174.35 2cr4 n SER 52 N -2.29 1.08 0.05 -1.22 2.88 -1.26 -4.56 113.62 108.29 2cr4 n SER 52 Ca 0.08 0.16 0.00 0.00 -1.33 0.00 0.00 58.87 57.77 2cr4 n SER 52 Cb 0.53 -0.37 0.00 0.00 -0.75 0.00 0.00 64.21 63.62 2cr4 n SER 52 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 2cr4 n SER 53 N -3.62 0.61 -3.71 -3.46 2.88 -1.26 -5.02 113.62 100.04 2cr4 n SER 53 Ca -0.07 0.14 -0.08 0.00 -1.33 0.00 0.00 58.87 57.53 2cr4 n SER 53 Cb 0.27 -0.14 -0.02 0.00 -0.75 0.00 0.00 64.21 63.57 2cr4 n SER 53 CO 0.00 0.00 0.00 -0.89 -1.23 0.00 0.00 175.04 172.92 2cr4 s THR 54 N -2.00 0.00 1.04 2.46 2.01 -1.26 -5.15 115.64 112.73 2cr4 s THR 54 Ca 0.00 -1.08 -0.23 0.00 0.31 0.00 0.00 61.69 60.68 2cr4 s THR 54 Cb 0.00 -2.20 -0.08 0.00 0.01 0.00 0.00 72.50 70.23 2cr4 s THR 54 CO 0.00 0.00 -0.90 1.17 -0.69 0.00 0.00 174.62 174.20 2cr4 n LYS 55 N -0.46 -0.56 -3.36 4.92 4.81 -1.26 -3.75 118.16 118.50 2cr4 n LYS 55 Ca -0.04 -0.16 -0.18 0.00 -0.87 0.00 0.00 58.31 57.06 2cr4 n LYS 55 Cb 0.60 -1.27 0.08 0.00 0.02 0.00 0.00 35.03 34.45 2cr4 n LYS 55 CO 0.00 0.00 0.00 0.43 1.17 0.00 0.00 177.40 179.00 2cr4 n SER 56 N 1.56 -3.88 0.00 3.14 7.64 -1.26 -4.98 113.62 115.85 2cr4 n SER 56 Ca -0.01 -0.51 0.00 0.00 1.01 0.00 0.00 58.87 59.36 2cr4 n SER 56 Cb 0.69 -4.55 0.00 0.00 -1.01 0.00 0.00 64.21 59.34 2cr4 n SER 56 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2cr4 n GLY 57 N -1.46 2.17 3.11 0.23 0.00 -1.25 -5.05 105.19 102.94 2cr4 n GLY 57 Ca -0.13 0.22 -0.09 0.00 0.00 0.00 0.00 46.02 46.02 2cr4 n GLY 57 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2cr4 s LYS 58 N 0.00 0.65 -0.35 1.61 -0.14 -1.26 -4.27 119.74 115.98 2cr4 s LYS 58 Ca 0.00 -1.18 0.03 0.00 -1.36 0.00 0.00 55.97 53.46 2cr4 s LYS 58 Cb 0.00 0.04 0.10 0.00 -1.68 0.00 0.00 37.83 36.29 2cr4 s LYS 58 CO 0.00 -0.07 0.09 0.08 -0.76 0.00 0.00 175.35 174.70 2cr4 s VAL 59 N -3.46 1.90 -0.35 3.17 1.01 -0.92 0.60 120.40 122.34 2cr4 s VAL 59 Ca 0.06 -2.20 -0.38 0.00 0.00 0.00 0.00 61.98 59.45 2cr4 s VAL 59 Cb 0.05 -2.40 -0.14 0.00 0.00 0.00 0.00 36.38 33.89 2cr4 s VAL 59 CO -0.07 -0.65 2.04 -0.11 0.00 0.00 0.00 175.10 176.30 2cr4 n LEU 60 N 4.26 2.00 -4.38 3.92 7.94 0.21 -4.03 117.00 126.92 2cr4 n LEU 60 Ca 0.03 0.68 -0.39 0.00 -1.11 0.00 0.00 56.01 55.21 2cr4 n LEU 60 Cb 0.41 -1.16 -0.12 0.00 0.53 0.00 0.00 43.42 43.08 2cr4 n LEU 60 CO 0.20 -0.63 -0.19 -0.69 -1.11 0.00 0.00 177.39 174.97 2cr4 s VAL 61 N 5.86 4.44 -0.02 1.96 1.01 -0.64 -0.32 120.40 132.70 2cr4 s VAL 61 Ca 1.08 -0.76 0.01 0.00 0.00 0.00 0.00 61.98 62.31 2cr4 s VAL 61 Cb -1.03 -3.41 -0.04 0.00 0.00 0.00 0.00 36.38 31.91 2cr4 s VAL 61 CO 0.57 -0.12 0.01 -0.69 0.00 0.00 0.00 175.10 174.87 2cr4 s VAL 62 N 1.55 4.24 0.25 2.92 1.01 -1.26 -0.86 120.40 128.25 2cr4 s VAL 62 Ca 0.02 -0.51 -0.19 0.00 0.00 0.00 0.00 61.98 61.30 2cr4 s VAL 62 Cb -0.18 -2.87 -0.08 0.00 0.00 0.00 0.00 36.38 33.24 2cr4 s VAL 62 CO 0.06 0.42 0.74 0.86 0.00 0.00 0.00 175.10 177.18 2cr4 s TRP 63 N -1.05 3.59 -0.33 5.22 -0.11 0.18 -1.77 118.94 124.67 2cr4 s TRP 63 Ca 0.19 1.37 0.00 0.00 1.22 0.00 0.00 56.10 58.88 2cr4 s TRP 63 Cb -0.12 -2.62 0.08 0.00 -1.50 0.00 0.00 33.47 29.32 2cr4 s TRP 63 CO 0.09 0.28 0.05 -0.51 -4.62 0.00 0.00 176.95 172.24 2cr4 s ASP 64 N -1.77 4.90 0.17 5.86 1.01 0.23 -3.87 116.67 123.20 2cr4 s ASP 64 Ca 0.46 -1.72 -0.02 0.00 0.71 0.00 0.00 52.55 51.98 2cr4 s ASP 64 Cb -0.15 -1.70 0.05 0.00 1.01 0.00 0.00 42.92 42.13 2cr4 s ASP 64 CO 0.20 -0.36 1.43 -0.08 0.21 0.00 0.00 175.17 176.57 2cr4 h GLU 65 N 7.89 0.42 -0.00 8.23 4.22 -1.91 1.95 114.58 135.37 2cr4 h GLU 65 Ca -0.14 -0.34 -0.14 0.00 0.08 0.00 0.00 59.36 58.81 2cr4 h GLU 65 Cb 1.04 0.07 -0.02 0.00 0.50 0.00 0.00 28.75 30.35 2cr4 h GLU 65 CO 0.57 0.98 -0.67 1.79 -2.18 0.00 0.00 179.01 179.50 2cr4 h THR 66 N 0.29 1.48 0.00 0.32 1.35 -1.93 -3.23 112.91 111.19 2cr4 h THR 66 Ca -0.03 -2.28 0.00 0.00 -0.55 0.00 0.00 66.41 63.55 2cr4 h THR 66 Cb 1.30 2.23 0.00 0.00 -1.73 0.00 0.00 68.15 69.95 2cr4 h THR 66 CO 0.13 0.65 -1.63 -1.20 -0.25 0.00 0.00 175.52 173.22 2cr4 n SER 67 N -3.75 0.84 -3.05 5.36 7.64 -1.19 -5.01 113.62 114.46 2cr4 n SER 67 Ca -0.01 -0.19 -0.16 0.00 1.01 0.00 0.00 58.87 59.52 2cr4 n SER 67 Cb 0.66 1.66 0.07 0.00 -1.01 0.00 0.00 64.21 65.59 2cr4 n SER 67 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 2cr4 n ASN 68 N -1.99 -3.44 -3.12 6.43 2.85 0.66 -5.01 115.26 111.65 2cr4 n ASN 68 Ca -0.02 -0.49 -0.11 0.00 -0.11 0.00 0.00 54.58 53.85 2cr4 n ASN 68 Cb 0.43 -4.33 -0.00 0.00 1.24 0.00 0.00 39.78 37.12 2cr4 n ASN 68 CO 0.00 0.00 0.00 -1.59 -2.11 0.00 0.00 177.26 173.56 2cr4 s LYS 69 N -5.51 2.08 -0.04 1.20 -2.85 -0.74 -4.97 119.74 108.91 2cr4 s LYS 69 Ca 0.19 -1.53 0.06 0.00 -1.00 0.00 0.00 55.97 53.69 2cr4 s LYS 69 Cb -0.08 0.56 -0.02 0.00 -2.06 0.00 0.00 37.83 36.22 2cr4 s LYS 69 CO 0.61 -0.93 -0.20 0.14 0.10 0.00 0.00 175.35 175.07 2cr4 s VAL 70 N -2.71 2.56 0.49 1.79 -7.23 -1.26 0.78 120.40 114.82 2cr4 s VAL 70 Ca 0.21 -0.91 0.07 0.00 -1.81 0.00 0.00 61.98 59.54 2cr4 s VAL 70 Cb -0.03 -1.95 0.08 0.00 0.56 0.00 0.00 36.38 35.04 2cr4 s VAL 70 CO 0.14 0.58 0.68 0.54 -0.31 0.00 0.00 175.10 176.73 2cr4 n ARG 71 N 2.44 0.59 -3.59 4.82 5.12 -0.73 -4.99 116.66 120.32 2cr4 n ARG 71 Ca -0.17 -2.52 -0.27 0.00 -1.93 0.00 0.00 57.85 52.97 2cr4 n ARG 71 Cb 0.52 -0.24 -0.16 0.00 -1.16 0.00 0.00 32.46 31.41 2cr4 n ARG 71 CO 0.00 0.00 0.00 -0.80 -1.93 0.00 0.00 177.63 174.90 2cr4 s ASN 72 N -3.99 2.83 -0.61 0.55 0.01 -1.26 -4.08 114.94 108.38 2cr4 s ASN 72 Ca 0.50 -0.89 -0.07 0.00 -0.71 0.00 0.00 52.86 51.70 2cr4 s ASN 72 Cb -0.04 -0.30 0.16 0.00 0.41 0.00 0.00 41.25 41.48 2cr4 s ASN 72 CO 0.32 -0.38 0.47 -0.31 -1.51 0.00 0.00 177.10 175.69 2cr4 s TYR 73 N 2.11 3.50 0.22 2.20 2.02 0.57 -4.96 117.35 123.01 2cr4 s TYR 73 Ca 0.05 -2.31 -0.32 0.00 -0.37 0.00 0.00 57.07 54.12 2cr4 s TYR 73 Cb -0.16 -3.42 -0.13 0.00 -0.40 0.00 0.00 41.96 37.85 2cr4 s TYR 73 CO -0.20 -0.93 1.54 -2.13 -1.57 0.00 0.00 175.55 172.26 2cr4 n ARG 74 N 4.06 2.28 -3.38 -0.62 0.63 -1.26 0.67 116.66 119.04 2cr4 n ARG 74 Ca 0.04 0.82 -0.46 0.00 -0.92 0.00 0.00 57.85 57.33 2cr4 n ARG 74 Cb 0.41 -2.56 -0.03 0.00 0.45 0.00 0.00 32.46 30.73 2cr4 n ARG 74 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 2cr4 s ILE 75 N 0.42 5.40 1.05 5.15 1.01 0.20 -4.30 121.20 130.13 2cr4 s ILE 75 Ca 0.72 -2.58 -0.16 0.00 0.00 0.00 0.00 60.65 58.63 2cr4 s ILE 75 Cb -0.61 -4.35 0.21 0.00 0.01 0.00 0.00 42.46 37.72 2cr4 s ILE 75 CO 0.43 -1.02 1.16 -0.36 0.00 0.00 0.00 174.94 175.15 2cr4 s PHE 76 N 0.06 1.51 -0.36 3.97 0.08 -0.45 -4.21 117.98 118.59 2cr4 s PHE 76 Ca 0.18 0.63 0.00 0.00 0.12 0.00 0.00 56.93 57.87 2cr4 s PHE 76 Cb -0.11 -3.54 0.11 0.00 -0.57 0.00 0.00 43.02 38.92 2cr4 s PHE 76 CO -0.08 -3.08 0.15 -2.00 -0.10 0.00 0.00 175.22 170.11 2cr4 s GLU 77 N -5.40 0.90 0.02 0.44 2.12 -1.26 -2.93 118.70 112.59 2cr4 s GLU 77 Ca 0.69 -1.42 0.06 0.00 0.36 0.00 0.00 54.97 54.66 2cr4 s GLU 77 Cb -0.11 -2.07 -0.02 0.00 0.26 0.00 0.00 34.13 32.18 2cr4 s GLU 77 CO 0.55 -1.06 -0.19 0.21 -0.54 0.00 0.00 175.26 174.22 2cr4 s LYS 78 N 1.14 1.42 -0.99 4.30 2.20 -0.82 -4.71 119.74 122.28 2cr4 s LYS 78 Ca 0.13 -0.80 0.00 0.00 -0.36 0.00 0.00 55.97 54.94 2cr4 s LYS 78 Cb -0.20 -1.45 0.00 0.00 -1.51 0.00 0.00 37.83 34.67 2cr4 s LYS 78 CO -0.14 0.38 0.00 -3.47 -0.36 0.00 0.00 175.35 171.76 2cr4 n ASP 79 N 2.21 -3.39 -1.80 1.43 2.03 -1.26 0.65 116.55 116.43 2cr4 n ASP 79 Ca -0.16 0.24 -0.14 0.00 0.52 0.00 0.00 54.79 55.25 2cr4 n ASP 79 Cb 0.53 -2.98 0.01 0.00 -0.72 0.00 0.00 41.12 37.96 2cr4 n ASP 79 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 2cr4 n SER 80 N -1.38 -4.38 -3.84 1.67 2.88 -1.26 -5.01 113.62 102.29 2cr4 n SER 80 Ca -0.12 -0.10 -0.13 0.00 -1.33 0.00 0.00 58.87 57.19 2cr4 n SER 80 Cb 0.54 -3.41 -0.14 0.00 -0.75 0.00 0.00 64.21 60.44 2cr4 n SER 80 CO 0.00 0.00 0.00 -0.54 -1.23 0.00 0.00 175.04 173.27 2cr4 s LYS 81 N -4.97 0.02 -0.16 -1.46 1.02 0.21 -4.55 119.74 109.85 2cr4 s LYS 81 Ca 0.09 0.09 -0.29 0.00 0.02 0.00 0.00 55.97 55.88 2cr4 s LYS 81 Cb -0.04 -0.04 -0.01 0.00 -0.52 0.00 0.00 37.83 37.22 2cr4 s LYS 81 CO 0.12 -0.04 1.16 -0.06 -0.92 0.00 0.00 175.35 175.60 2cr4 s PHE 82 N 0.26 3.13 0.20 3.18 0.08 0.90 -1.95 117.98 123.77 2cr4 s PHE 82 Ca -0.02 1.25 0.04 0.00 0.12 0.00 0.00 56.93 58.32 2cr4 s PHE 82 Cb -0.03 -3.38 -0.05 0.00 -0.57 0.00 0.00 43.02 38.99 2cr4 s PHE 82 CO -0.01 -1.11 -0.06 1.52 -0.10 0.00 0.00 175.22 175.47 2cr4 s TYR 83 N 3.03 1.49 0.00 0.36 -0.85 -1.15 -0.99 117.35 119.24 2cr4 s TYR 83 Ca 0.51 -0.82 0.00 0.00 -0.52 0.00 0.00 57.07 56.24 2cr4 s TYR 83 Cb -0.20 -0.81 0.00 0.00 0.38 0.00 0.00 41.96 41.33 2cr4 s TYR 83 CO 0.14 0.06 0.00 1.28 -1.52 0.00 0.00 175.55 175.51 2cr4 n LEU 84 N -0.34 0.63 -0.10 -3.49 4.77 -1.25 -1.33 117.00 115.88 2cr4 n LEU 84 Ca -0.07 0.00 -0.22 0.00 -0.03 0.00 0.00 56.01 55.69 2cr4 n LEU 84 Cb 0.62 0.00 -0.12 0.00 -2.33 0.00 0.00 43.42 41.59 2cr4 n LEU 84 CO 0.35 0.11 -1.16 -1.84 -1.33 0.00 0.00 177.39 173.52 2cr4 n GLU 85 N -2.01 0.65 0.00 3.23 0.28 -1.26 -4.86 120.64 116.67 2cr4 n GLU 85 Ca 0.00 0.25 0.00 0.00 -0.16 0.00 0.00 57.16 57.25 2cr4 n GLU 85 Cb 0.46 -1.58 0.00 0.00 1.43 0.00 0.00 31.44 31.75 2cr4 n GLU 85 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 2cr4 n GLY 86 N 1.86 3.91 0.08 -1.84 0.00 -1.26 -4.91 105.19 103.03 2cr4 n GLY 86 Ca -0.43 -0.72 -0.07 0.00 0.00 0.00 0.00 46.02 44.80 2cr4 n GLY 86 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2cr4 h GLU 87 N 0.00 0.00 -4.16 1.61 4.81 -2.00 -3.42 114.58 111.41 2cr4 h GLU 87 Ca 0.00 0.00 -0.75 0.00 -0.13 0.00 0.00 59.36 58.48 2cr4 h GLU 87 Cb 0.00 0.00 -0.23 0.00 0.63 0.00 0.00 28.75 29.15 2cr4 h GLU 87 CO 0.00 0.64 -0.17 0.08 -0.73 0.00 0.00 179.01 178.83 2cr4 s VAL 88 N -2.68 5.17 0.52 0.32 1.01 -1.26 -5.04 120.40 118.43 2cr4 s VAL 88 Ca -0.02 -1.46 0.04 0.00 0.00 0.00 0.00 61.98 60.54 2cr4 s VAL 88 Cb 0.09 -4.36 0.01 0.00 0.00 0.00 0.00 36.38 32.11 2cr4 s VAL 88 CO 0.82 -0.91 0.23 -0.76 0.00 0.00 0.00 175.10 174.48 2cr4 s LEU 89 N 1.71 2.59 -0.17 3.92 1.02 -1.26 -3.93 118.68 122.57 2cr4 s LEU 89 Ca 0.05 -1.38 -0.07 0.00 0.02 0.00 0.00 54.13 52.75 2cr4 s LEU 89 Cb -0.29 -1.05 0.07 0.00 0.02 0.00 0.00 46.19 44.95 2cr4 s LEU 89 CO 0.03 -0.95 0.36 -0.36 0.02 0.00 0.00 176.35 175.46 2cr4 s PHE 90 N -2.79 -0.63 0.61 0.29 0.40 -0.16 -4.90 117.98 110.80 2cr4 s PHE 90 Ca 0.24 1.28 0.27 0.00 -0.60 0.00 0.00 56.93 58.12 2cr4 s PHE 90 Cb -0.00 0.18 1.13 0.00 0.51 0.00 0.00 43.02 44.84 2cr4 s PHE 90 CO 0.14 -0.41 1.54 -0.24 0.70 0.00 0.00 175.22 176.96 2cr4 h VAL 91 N 6.08 0.13 -2.54 -0.44 3.04 -1.87 0.26 116.25 120.90 2cr4 h VAL 91 Ca -0.20 0.00 -0.09 0.00 -1.01 0.00 0.00 66.70 65.39 2cr4 h VAL 91 Cb 1.13 0.26 -0.20 0.00 -2.01 0.00 0.00 31.29 30.47 2cr4 h VAL 91 CO 0.17 0.00 -0.06 -0.94 -1.01 0.00 0.00 177.57 175.73 2cr4 s SER 92 N -4.13 -0.43 0.30 3.17 1.04 -1.26 -4.68 113.70 107.71 2cr4 s SER 92 Ca -0.03 0.45 0.04 0.00 0.48 0.00 0.00 55.95 56.90 2cr4 s SER 92 Cb 0.14 0.49 0.68 0.00 0.10 0.00 0.00 66.02 67.43 2cr4 s SER 92 CO 0.47 -0.49 1.79 0.58 0.98 0.00 0.00 173.24 176.57 2cr4 h VAL 93 N 3.55 0.76 0.07 5.02 2.07 -1.93 -2.47 116.25 123.33 2cr4 h VAL 93 Ca -0.28 -0.28 0.02 0.00 0.82 0.00 0.00 66.70 66.97 2cr4 h VAL 93 Cb 1.16 -0.13 -0.05 0.00 -1.52 0.00 0.00 31.29 30.75 2cr4 h VAL 93 CO 0.37 0.15 -0.52 1.23 0.02 0.00 0.00 177.57 178.82 2cr4 h GLY 94 N 0.82 -1.11 0.14 2.17 0.00 -1.95 -1.64 103.07 101.49 2cr4 h GLY 94 Ca 0.55 0.64 0.14 0.00 0.00 0.00 0.00 47.33 48.66 2cr4 h GLY 94 CO -0.35 -0.25 0.25 1.76 0.00 0.00 0.00 176.54 177.94 2cr4 h SER 95 N -0.72 0.19 -0.27 0.19 0.02 -1.84 -1.49 113.55 109.63 2cr4 h SER 95 Ca 0.01 0.11 0.06 0.00 -0.84 0.00 0.00 61.79 61.13 2cr4 h SER 95 Cb 0.74 0.11 -0.07 0.00 0.14 0.00 0.00 62.40 63.33 2cr4 h SER 95 CO -0.31 0.07 -0.18 -0.03 -1.14 0.00 0.00 176.83 175.23 2cr4 h MET 96 N 0.38 -0.16 -0.39 3.45 4.05 -1.15 -0.20 114.93 120.91 2cr4 h MET 96 Ca 0.39 0.01 0.07 0.00 -0.28 0.00 0.00 59.70 59.89 2cr4 h MET 96 Cb 0.59 0.04 -0.06 0.00 -0.80 0.00 0.00 31.60 31.36 2cr4 h MET 96 CO -0.41 -0.10 -0.01 0.28 0.23 0.00 0.00 176.91 176.90 2cr4 h VAL 97 N -0.16 0.69 -0.46 -5.77 2.07 -0.38 0.43 116.25 112.67 2cr4 h VAL 97 Ca 0.15 -0.03 0.00 0.00 0.82 0.00 0.00 66.70 67.64 2cr4 h VAL 97 Cb 0.39 0.59 -0.02 0.00 -1.52 0.00 0.00 31.29 30.72 2cr4 h VAL 97 CO -0.37 0.02 0.30 -0.33 0.02 0.00 0.00 177.57 177.20 2cr4 h GLU 98 N 0.09 0.60 -0.11 1.57 5.08 -0.91 -0.76 114.58 120.14 2cr4 h GLU 98 Ca 0.19 -0.04 -0.04 0.00 -1.00 0.00 0.00 59.36 58.47 2cr4 h GLU 98 Cb 0.28 -0.13 -0.00 0.00 0.50 0.00 0.00 28.75 29.39 2cr4 h GLU 98 CO -0.33 0.40 -0.10 1.25 -1.00 0.00 0.00 179.01 179.23 2cr4 h HIS 99 N 0.62 0.32 -0.40 4.33 2.76 0.54 -3.15 115.15 120.16 2cr4 h HIS 99 Ca 0.17 -0.09 -0.04 0.00 -2.20 0.00 0.00 60.37 58.20 2cr4 h HIS 99 Cb -0.07 -0.07 -0.02 0.00 1.55 0.00 0.00 27.41 28.81 2cr4 h HIS 99 CO 0.00 0.66 0.08 1.88 -1.30 0.00 0.00 177.93 179.26 2cr4 h TYR 100 N -0.12 0.61 -1.36 5.26 0.05 -0.59 -2.52 116.97 118.30 2cr4 h TYR 100 Ca 0.02 -0.05 0.39 0.00 0.05 0.00 0.00 58.73 59.15 2cr4 h TYR 100 Cb 0.60 -0.18 -0.05 0.00 1.01 0.00 0.00 36.73 38.10 2cr4 h TYR 100 CO 0.08 0.54 1.28 0.45 -1.05 0.00 0.00 178.16 179.46 2cr4 h HIS 101 N 0.59 0.00 0.00 4.88 3.86 -1.10 0.59 115.15 123.97 2cr4 h HIS 101 Ca 0.13 0.00 -0.11 0.00 -1.16 0.00 0.00 60.37 59.24 2cr4 h HIS 101 Cb 0.25 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 28.70 2cr4 h HIS 101 CO 0.01 0.00 -1.51 0.25 0.86 0.00 0.00 177.93 177.54 2cr4 n THR 102 N -3.51 0.40 -3.76 2.45 -2.24 -1.00 -4.84 114.28 101.78 2cr4 n THR 102 Ca 0.31 -0.30 -0.38 0.00 -2.27 0.00 0.00 64.05 61.41 2cr4 n THR 102 Cb 1.69 -0.48 -0.12 0.00 -2.10 0.00 0.00 70.33 69.32 2cr4 n THR 102 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 2cr4 s HIS 103 N -2.31 3.29 0.63 4.78 4.02 0.21 -5.08 115.29 120.82 2cr4 s HIS 103 Ca -0.04 -1.58 -0.17 0.00 1.02 0.00 0.00 55.06 54.29 2cr4 s HIS 103 Cb 0.03 -2.41 -0.06 0.00 -1.02 0.00 0.00 32.58 29.12 2cr4 s HIS 103 CO 0.34 -0.77 0.64 0.28 1.02 0.00 0.00 174.74 176.25 2cr4 n VAL 104 N 4.78 2.52 -1.96 -0.90 0.31 -1.25 -4.31 118.33 117.52 2cr4 n VAL 104 Ca -0.11 -0.47 -0.32 0.00 -0.01 0.00 0.00 64.34 63.42 2cr4 n VAL 104 Cb 0.44 -0.82 0.02 0.00 -0.91 0.00 0.00 33.84 32.57 2cr4 n VAL 104 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 2cr4 s LEU 105 N -0.33 3.43 0.71 7.52 1.43 -1.08 -5.03 118.68 125.33 2cr4 s LEU 105 Ca 0.70 1.78 -0.13 0.00 -1.03 0.00 0.00 54.13 55.45 2cr4 s LEU 105 Cb -0.41 -4.53 0.02 0.00 0.03 0.00 0.00 46.19 41.31 2cr4 s LEU 105 CO 0.53 -1.22 1.10 -2.16 0.23 0.00 0.00 176.35 174.83 2cr4 s PRO 106 N -4.25 2.56 -0.51 1.29 0.04 -1.26 -3.72 135.00 129.15 2cr4 s PRO 106 Ca 0.63 1.29 0.00 0.00 0.04 0.00 0.00 61.00 62.96 2cr4 s PRO 106 Cb -0.16 -1.93 0.00 0.00 0.04 0.00 0.00 34.50 32.46 2cr4 s PRO 106 CO 0.40 -1.42 0.00 0.43 0.04 0.00 0.00 177.00 176.45 2cr4 n SER 107 N -2.91 -2.95 -2.16 6.66 7.64 -1.26 -4.99 113.62 113.66 2cr4 n SER 107 Ca 0.10 0.06 -0.05 0.00 1.01 0.00 0.00 58.87 59.99 2cr4 n SER 107 Cb 0.52 -1.62 0.02 0.00 -1.01 0.00 0.00 64.21 62.12 2cr4 n SER 107 CO 0.00 0.00 0.00 1.57 -3.01 0.00 0.00 175.04 173.60 2cr4 n HIS 108 N -3.43 -1.69 0.00 1.43 -0.00 -1.24 -5.09 115.22 105.20 2cr4 n HIS 108 Ca -0.06 -1.07 0.00 0.00 -0.00 0.00 0.00 57.72 56.59 2cr4 n HIS 108 Cb 0.36 0.53 0.00 0.00 -0.00 0.00 0.00 29.99 30.89 2cr4 n HIS 108 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 2cr4 n GLN 109 N -0.35 0.00 -2.56 1.57 10.64 -1.26 -4.90 117.38 120.52 2cr4 n GLN 109 Ca -0.05 0.00 -0.24 0.00 -1.83 0.00 0.00 57.00 54.88 2cr4 n GLN 109 Cb 0.36 -0.44 0.00 0.00 -0.86 0.00 0.00 30.24 29.30 2cr4 n GLN 109 CO 0.00 0.00 0.00 0.43 -1.83 0.00 0.00 177.06 175.66 2cr4 n SER 110 N -2.45 4.09 -3.84 2.61 7.64 -1.26 -4.94 113.62 115.47 2cr4 n SER 110 Ca 0.00 -3.54 -0.30 0.00 1.01 0.00 0.00 58.87 56.04 2cr4 n SER 110 Cb 0.24 -0.48 -0.13 0.00 -1.01 0.00 0.00 64.21 62.83 2cr4 n SER 110 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 2cr4 s LEU 111 N -3.45 3.67 0.00 -3.43 2.96 -1.26 -4.85 118.68 112.33 2cr4 s LEU 111 Ca 0.45 -2.94 0.06 0.00 -0.22 0.00 0.00 54.13 51.47 2cr4 s LEU 111 Cb 0.40 -1.38 0.06 0.00 0.50 0.00 0.00 46.19 45.77 2cr4 s LEU 111 CO -0.15 -0.23 0.49 0.18 -1.32 0.00 0.00 176.35 175.32 2cr4 n LEU 112 N 3.17 0.00 -4.27 -0.68 4.77 -1.26 -2.65 117.00 116.08 2cr4 n LEU 112 Ca 0.08 -2.70 -0.42 0.00 -0.03 0.00 0.00 56.01 52.93 2cr4 n LEU 112 Cb 0.34 -0.13 -0.08 0.00 -2.33 0.00 0.00 43.42 41.22 2cr4 n LEU 112 CO 0.29 -0.61 0.01 -0.76 -1.33 0.00 0.00 177.39 174.99 2cr4 s LEU 113 N 0.00 5.70 -0.12 2.23 1.43 -1.26 -4.33 118.68 122.33 2cr4 s LEU 113 Ca 0.37 -1.72 -0.10 0.00 -1.03 0.00 0.00 54.13 51.65 2cr4 s LEU 113 Cb -0.03 -2.08 -0.03 0.00 0.03 0.00 0.00 46.19 44.08 2cr4 s LEU 113 CO 0.24 -0.70 -0.19 0.54 0.23 0.00 0.00 176.35 176.47 2cr4 n ARG 114 N 5.03 0.36 -4.50 1.70 1.74 -1.23 -4.65 116.66 115.12 2cr4 n ARG 114 Ca -0.10 0.32 -0.21 0.00 -0.77 0.00 0.00 57.85 57.09 2cr4 n ARG 114 Cb 0.41 -1.34 -0.15 0.00 -1.02 0.00 0.00 32.46 30.37 2cr4 n ARG 114 CO 0.00 0.00 0.00 -1.01 -1.52 0.00 0.00 177.63 175.10 2cr4 s HIS 115 N -2.14 1.07 1.21 -1.55 3.76 -1.25 -5.03 115.29 111.35 2cr4 s HIS 115 Ca -0.16 -0.23 -0.19 0.00 -0.15 0.00 0.00 55.06 54.33 2cr4 s HIS 115 Cb 0.02 -0.72 0.29 0.00 1.11 0.00 0.00 32.58 33.29 2cr4 s HIS 115 CO 0.23 -0.06 1.11 -1.25 -0.85 0.00 0.00 174.74 173.92 2cr4 s PRO 116 N -0.09 -1.28 0.21 8.40 0.04 -1.26 -1.96 135.00 139.06 2cr4 s PRO 116 Ca 0.01 -0.08 -0.07 0.00 0.04 0.00 0.00 61.00 60.90 2cr4 s PRO 116 Cb -0.06 -1.59 -0.06 0.00 0.04 0.00 0.00 34.50 32.82 2cr4 s PRO 116 CO 0.00 -3.75 0.49 -0.47 0.04 0.00 0.00 177.00 173.31 2cr4 s TYR 117 N -3.00 3.45 0.00 0.56 5.04 0.58 -4.31 117.35 119.67 2cr4 s TYR 117 Ca 0.71 0.73 0.00 0.00 -2.44 0.00 0.00 57.07 56.07 2cr4 s TYR 117 Cb -0.10 -2.15 0.00 0.00 0.35 0.00 0.00 41.96 40.07 2cr4 s TYR 117 CO 0.56 0.32 0.00 0.41 -1.34 0.00 0.00 175.55 175.50 2cr4 n GLY 118 N -0.15 1.15 3.62 8.97 0.00 -1.26 -2.72 105.19 114.79 2cr4 n GLY 118 Ca -0.01 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.62 2cr4 n GLY 118 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 2cr4 n TYR 119 N 0.00 0.94 -3.78 1.61 4.19 -1.26 -4.97 117.16 113.88 2cr4 n TYR 119 Ca 0.00 0.47 -0.37 0.00 3.31 0.00 0.00 57.90 61.30 2cr4 n TYR 119 Cb 0.00 -2.17 -0.13 0.00 0.49 0.00 0.00 39.34 37.53 2cr4 n TYR 119 CO 0.00 0.00 0.00 -0.08 0.91 0.00 0.00 176.86 177.69 2cr4 s THR 120 N -1.45 3.74 -0.43 2.97 -1.32 -1.26 -4.96 115.64 112.92 2cr4 s THR 120 Ca 0.71 -0.92 0.02 0.00 -1.21 0.00 0.00 61.69 60.30 2cr4 s THR 120 Cb -0.45 -3.00 0.12 0.00 -1.51 0.00 0.00 72.50 67.65 2cr4 s THR 120 CO 0.50 -0.01 0.18 -0.55 -2.21 0.00 0.00 174.62 172.53 2cr4 s SER 121 N 1.43 4.77 0.00 8.08 0.15 -1.26 -5.04 113.70 121.83 2cr4 s SER 121 Ca 0.00 -2.46 0.00 0.00 0.70 0.00 0.00 55.95 54.20 2cr4 s SER 121 Cb -0.18 -1.69 0.00 0.00 -1.71 0.00 0.00 66.02 62.44 2cr4 s SER 121 CO 0.02 -0.36 0.00 0.61 1.20 0.00 0.00 173.24 174.70 2cr4 n GLY 122 N 3.90 -0.17 3.75 9.45 0.00 -1.26 -5.12 105.19 115.73 2cr4 n GLY 122 Ca 0.04 -1.46 -0.41 0.00 0.00 0.00 0.00 46.02 44.18 2cr4 n GLY 122 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2cr4 s PRO 123 N -1.78 4.43 -0.04 1.61 0.04 -1.26 -4.98 135.00 133.02 2cr4 s PRO 123 Ca 0.00 2.05 -0.12 0.00 0.04 0.00 0.00 61.00 62.97 2cr4 s PRO 123 Cb 0.00 -3.16 -0.07 0.00 0.04 0.00 0.00 34.50 31.31 2cr4 s PRO 123 CO 0.00 -0.15 0.53 0.77 0.04 0.00 0.00 177.00 178.19 2cr4 h SER 124 N 4.53 -0.36 -3.43 6.66 0.02 -2.00 -3.44 113.55 115.53 2cr4 h SER 124 Ca -0.46 0.01 -0.56 0.00 -0.84 0.00 0.00 61.79 59.94 2cr4 h SER 124 Cb 1.22 0.09 -0.39 0.00 0.14 0.00 0.00 62.40 63.46 2cr4 h SER 124 CO 0.72 0.03 -0.78 -0.44 -1.14 0.00 0.00 176.83 175.22 2cr4 s SER 125 N -4.75 3.22 0.00 3.07 0.01 -1.26 -5.27 113.70 108.71 2cr4 s SER 125 Ca -0.06 -0.90 0.00 0.00 1.31 0.00 0.00 55.95 56.30 2cr4 s SER 125 Cb 0.01 -0.91 0.00 0.00 0.21 0.00 0.00 66.02 65.33 2cr4 s SER 125 CO 0.19 -0.24 0.00 0.61 0.41 0.00 0.00 173.24 174.20