FMO DATABASE

FMODB ID: J2369

Calculation Name: 2IWG-B-Xray372

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 2IWG

Chain ID: B

ChEMBL ID:

UniProt ID: P01857

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2040529.154725
FMO2-HF: Nuclear repulsion	1968153.356064
FMO2-HF: Total energy	-72375.798661
FMO2-MP2: Total energy	-72586.914618

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:2:HIS)

Summations of interaction energy for fragment #1(B:2:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.895	3.04	3.723	-2.824	-7.834	0.018

Interaction energy analysis for fragmet #1(B:2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : -0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	4	VAL	0	-0.049	-0.032	3.851	-0.120	0.895	0.002	-0.393	-0.624	0.002
4	B	5	HIS	0	0.024	0.010	6.580	-0.098	-0.098	0.000	0.000	0.000	0.000
5	B	6	ILE	0	-0.036	-0.015	9.290	-0.055	-0.055	0.000	0.000	0.000	0.000
6	B	7	THR	0	0.032	0.028	12.492	0.017	0.017	0.000	0.000	0.000	0.000
7	B	8	LEU	0	-0.021	-0.020	16.261	-0.010	-0.010	0.000	0.000	0.000	0.000
8	B	9	ASP	-1	-0.869	-0.954	18.719	0.272	0.272	0.000	0.000	0.000	0.000
9	B	10	PRO	0	-0.017	-0.007	20.662	-0.023	-0.023	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.870	-0.925	24.096	0.180	0.180	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.033	-0.028	21.405	-0.018	-0.018	0.000	0.000	0.000	0.000
12	B	13	ALA	0	0.002	0.002	24.114	-0.016	-0.016	0.000	0.000	0.000	0.000
13	B	14	ASN	0	0.025	0.026	25.351	-0.006	-0.006	0.000	0.000	0.000	0.000
14	B	15	PRO	0	0.057	0.018	28.279	0.007	0.007	0.000	0.000	0.000	0.000
15	B	16	TRP	0	-0.034	0.007	30.909	0.000	0.000	0.000	0.000	0.000	0.000
16	B	17	LEU	0	-0.081	-0.034	24.572	0.001	0.001	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.042	-0.024	27.993	0.003	0.003	0.000	0.000	0.000	0.000
18	B	19	LEU	0	0.000	-0.010	22.842	0.004	0.004	0.000	0.000	0.000	0.000
19	B	20	SER	0	-0.022	-0.025	22.100	-0.012	-0.012	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.885	-0.950	24.018	0.230	0.230	0.000	0.000	0.000	0.000
21	B	22	ASP	-1	-0.868	-0.912	19.923	0.365	0.365	0.000	0.000	0.000	0.000
22	B	23	ARG	1	0.880	0.933	19.738	-0.229	-0.229	0.000	0.000	0.000	0.000
23	B	24	ARG	1	0.892	0.960	11.958	-0.662	-0.662	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.021	0.025	18.463	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	26	VAL	0	-0.015	-0.014	20.653	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	27	ARG	1	1.023	1.020	23.244	-0.143	-0.143	0.000	0.000	0.000	0.000
27	B	28	LEU	0	-0.009	0.013	26.423	0.003	0.003	0.000	0.000	0.000	0.000
28	B	29	GLY	0	-0.081	-0.056	29.147	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	30	ASP	-1	-0.904	-0.969	32.291	0.081	0.081	0.000	0.000	0.000	0.000
30	B	31	THR	0	0.013	0.032	35.629	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	32	GLN	0	-0.049	-0.021	34.781	0.006	0.006	0.000	0.000	0.000	0.000
32	B	33	GLN	0	0.042	0.011	31.870	-0.010	-0.010	0.000	0.000	0.000	0.000
33	B	34	SER	0	-0.037	-0.014	34.799	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	35	ILE	0	-0.007	-0.017	30.543	0.007	0.007	0.000	0.000	0.000	0.000
35	B	36	PRO	0	0.026	0.018	31.663	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	37	GLY	0	0.002	0.008	32.587	0.002	0.002	0.000	0.000	0.000	0.000
37	B	38	ASN	0	-0.047	-0.034	27.934	-0.013	-0.013	0.000	0.000	0.000	0.000
38	B	39	GLU	-1	-0.864	-0.943	29.411	0.099	0.099	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.921	-0.965	24.697	0.144	0.144	0.000	0.000	0.000	0.000
40	B	41	ARG	1	0.871	0.950	25.348	-0.143	-0.143	0.000	0.000	0.000	0.000
41	B	42	PHE	0	-0.046	-0.035	22.153	-0.014	-0.014	0.000	0.000	0.000	0.000
42	B	43	ASP	-1	-0.805	-0.906	27.640	0.071	0.071	0.000	0.000	0.000	0.000
43	B	44	SER	0	-0.019	-0.001	30.404	-0.004	-0.004	0.000	0.000	0.000	0.000
44	B	45	TYR	0	0.002	0.006	27.242	-0.008	-0.008	0.000	0.000	0.000	0.000
45	B	46	PRO	0	0.049	0.047	26.890	0.009	0.009	0.000	0.000	0.000	0.000
46	B	47	MET	0	-0.015	0.003	22.909	0.004	0.004	0.000	0.000	0.000	0.000
47	B	48	VAL	0	-0.005	-0.012	20.147	0.005	0.005	0.000	0.000	0.000	0.000
48	B	49	LEU	0	-0.006	-0.005	18.076	-0.009	-0.009	0.000	0.000	0.000	0.000
49	B	50	GLY	0	0.031	0.026	15.047	0.015	0.015	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.016	-0.020	15.983	-0.011	-0.011	0.000	0.000	0.000	0.000
51	B	52	GLN	0	0.002	0.003	10.956	-0.072	-0.072	0.000	0.000	0.000	0.000
52	B	53	HIS	0	0.019	0.016	13.637	-0.103	-0.103	0.000	0.000	0.000	0.000
53	B	54	PHE	0	-0.039	-0.030	8.553	0.101	0.101	0.000	0.000	0.000	0.000
54	B	55	HIS	0	0.018	-0.008	11.781	-0.070	-0.070	0.000	0.000	0.000	0.000
55	B	56	SER	0	0.042	0.027	10.344	-0.032	-0.032	0.000	0.000	0.000	0.000
56	B	57	GLY	0	0.008	0.027	6.274	0.260	0.260	0.000	0.000	0.000	0.000
57	B	58	LYS	1	0.892	0.952	2.599	0.058	2.557	3.231	-1.433	-4.297	0.017
58	B	59	HIS	1	0.809	0.881	3.231	-0.989	0.228	0.107	-0.332	-0.992	-0.002
59	B	60	TYR	0	-0.029	-0.033	3.205	-1.350	-0.244	0.087	-0.261	-0.933	-0.001
60	B	61	TRP	0	-0.013	0.001	4.581	0.383	0.374	-0.001	-0.013	0.024	0.000
61	B	62	GLU	-1	-0.803	-0.891	8.090	0.231	0.231	0.000	0.000	0.000	0.000
62	B	63	VAL	0	-0.040	-0.029	11.230	0.076	0.076	0.000	0.000	0.000	0.000
63	B	64	ASP	-1	-0.853	-0.917	14.764	0.140	0.140	0.000	0.000	0.000	0.000
64	B	65	VAL	0	-0.024	-0.021	17.897	0.004	0.004	0.000	0.000	0.000	0.000
65	B	66	THR	0	-0.007	-0.025	20.758	-0.030	-0.030	0.000	0.000	0.000	0.000
66	B	67	GLY	0	-0.056	-0.032	23.153	0.008	0.008	0.000	0.000	0.000	0.000
67	B	68	LYS	1	0.776	0.922	23.247	-0.105	-0.105	0.000	0.000	0.000	0.000
68	B	69	GLU	-1	-0.935	-0.985	26.274	0.019	0.019	0.000	0.000	0.000	0.000
69	B	70	ALA	0	-0.002	-0.017	26.171	-0.011	-0.011	0.000	0.000	0.000	0.000
70	B	71	TRP	0	-0.037	-0.020	18.952	0.014	0.014	0.000	0.000	0.000	0.000
71	B	72	ASP	-1	-0.863	-0.932	20.949	0.016	0.016	0.000	0.000	0.000	0.000
72	B	73	LEU	0	-0.019	-0.017	15.400	0.028	0.028	0.000	0.000	0.000	0.000
73	B	74	GLY	0	0.030	-0.003	14.667	-0.039	-0.039	0.000	0.000	0.000	0.000
74	B	75	VAL	0	-0.003	0.037	10.895	0.038	0.038	0.000	0.000	0.000	0.000
75	B	76	CYS	0	-0.051	-0.034	14.099	-0.029	-0.029	0.000	0.000	0.000	0.000
76	B	77	ARG	1	0.981	1.013	16.343	0.022	0.022	0.000	0.000	0.000	0.000
77	B	78	ASP	-1	-0.820	-0.925	18.315	0.182	0.182	0.000	0.000	0.000	0.000
78	B	79	SER	0	-0.004	0.015	19.667	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	80	VAL	0	-0.079	-0.019	21.204	-0.013	-0.013	0.000	0.000	0.000	0.000
80	B	81	ARG	1	0.884	0.940	23.649	-0.026	-0.026	0.000	0.000	0.000	0.000
81	B	82	ARG	1	0.847	0.909	21.940	-0.141	-0.141	0.000	0.000	0.000	0.000
82	B	83	LYS	1	0.915	0.957	27.485	-0.092	-0.092	0.000	0.000	0.000	0.000
83	B	84	GLY	0	-0.034	-0.019	31.205	-0.007	-0.007	0.000	0.000	0.000	0.000
84	B	85	HIS	0	0.031	0.027	30.828	0.004	0.004	0.000	0.000	0.000	0.000
85	B	86	PHE	0	-0.082	-0.053	24.780	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	87	LEU	0	0.032	0.019	27.784	0.001	0.001	0.000	0.000	0.000	0.000
87	B	88	LEU	0	0.053	0.033	22.167	0.003	0.003	0.000	0.000	0.000	0.000
88	B	89	SER	0	0.030	0.015	23.748	-0.016	-0.016	0.000	0.000	0.000	0.000
89	B	90	SER	0	0.098	0.044	20.343	0.014	0.014	0.000	0.000	0.000	0.000
90	B	91	LYS	1	0.893	0.951	21.668	0.073	0.073	0.000	0.000	0.000	0.000
91	B	92	SER	0	-0.061	-0.042	23.829	0.006	0.006	0.000	0.000	0.000	0.000
92	B	93	GLY	0	-0.094	-0.048	20.662	0.014	0.014	0.000	0.000	0.000	0.000
93	B	94	PHE	0	0.067	0.031	19.076	0.020	0.020	0.000	0.000	0.000	0.000
94	B	95	TRP	0	0.024	0.005	15.206	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	96	THR	0	0.035	0.012	15.608	0.006	0.006	0.000	0.000	0.000	0.000
96	B	97	ILE	0	-0.035	-0.009	16.793	-0.020	-0.020	0.000	0.000	0.000	0.000
97	B	98	TRP	0	-0.002	0.021	19.415	0.020	0.020	0.000	0.000	0.000	0.000
98	B	99	LEU	0	-0.017	0.011	21.896	-0.017	-0.017	0.000	0.000	0.000	0.000
99	B	100	TRP	0	-0.044	-0.039	24.536	0.018	0.018	0.000	0.000	0.000	0.000
100	B	101	ASN	0	-0.011	-0.012	28.120	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	102	LYS	1	1.011	1.033	29.132	-0.018	-0.018	0.000	0.000	0.000	0.000
102	B	103	GLN	0	-0.043	-0.036	27.926	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	104	LYS	1	0.933	0.972	28.303	0.025	0.025	0.000	0.000	0.000	0.000
104	B	105	TYR	0	0.053	0.020	21.928	0.006	0.006	0.000	0.000	0.000	0.000
105	B	106	GLU	-1	-0.883	-0.936	23.628	-0.058	-0.058	0.000	0.000	0.000	0.000
106	B	107	ALA	0	0.058	0.012	20.402	0.003	0.003	0.000	0.000	0.000	0.000
107	B	108	GLY	0	0.029	0.009	20.760	0.006	0.006	0.000	0.000	0.000	0.000
108	B	109	THR	0	-0.042	0.003	22.144	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	110	TYR	0	-0.049	-0.016	23.763	0.014	0.014	0.000	0.000	0.000	0.000
110	B	111	PRO	0	-0.011	-0.035	27.263	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	112	GLN	0	0.020	0.031	26.217	-0.005	-0.005	0.000	0.000	0.000	0.000
112	B	113	THR	0	-0.006	-0.031	23.789	-0.006	-0.006	0.000	0.000	0.000	0.000
113	B	114	PRO	0	-0.008	0.006	24.776	0.001	0.001	0.000	0.000	0.000	0.000
114	B	115	LEU	0	0.002	0.005	20.276	-0.017	-0.017	0.000	0.000	0.000	0.000
115	B	116	HIS	0	-0.042	-0.023	24.178	0.020	0.020	0.000	0.000	0.000	0.000
116	B	117	LEU	0	0.005	0.006	19.923	-0.015	-0.015	0.000	0.000	0.000	0.000
117	B	118	GLN	0	-0.006	-0.011	23.776	0.024	0.024	0.000	0.000	0.000	0.000
118	B	119	VAL	0	0.033	0.024	21.902	0.014	0.014	0.000	0.000	0.000	0.000
119	B	120	PRO	0	-0.029	-0.011	21.949	-0.012	-0.012	0.000	0.000	0.000	0.000
120	B	121	PRO	0	0.007	0.016	18.180	0.009	0.009	0.000	0.000	0.000	0.000
121	B	122	CYS	0	-0.046	-0.025	19.689	0.010	0.010	0.000	0.000	0.000	0.000
122	B	123	GLN	0	0.067	0.024	14.767	-0.009	-0.009	0.000	0.000	0.000	0.000
123	B	124	VAL	0	-0.020	-0.002	13.656	-0.044	-0.044	0.000	0.000	0.000	0.000
124	B	125	GLY	0	0.040	0.030	9.941	0.081	0.081	0.000	0.000	0.000	0.000
125	B	126	ILE	0	-0.055	-0.019	9.402	-0.078	-0.078	0.000	0.000	0.000	0.000
126	B	127	PHE	0	-0.007	-0.029	2.866	-1.266	-0.159	0.297	-0.392	-1.012	0.002
127	B	128	LEU	0	-0.005	0.000	5.791	0.044	0.044	0.000	0.000	0.000	0.000
128	B	129	ASP	-1	-0.862	-0.946	5.755	-0.594	-0.594	0.000	0.000	0.000	0.000
129	B	130	TYR	0	-0.030	-0.036	7.852	-0.157	-0.157	0.000	0.000	0.000	0.000
130	B	131	GLU	-1	-0.798	-0.929	8.482	-0.069	-0.069	0.000	0.000	0.000	0.000
131	B	132	ALA	0	-0.039	0.006	9.786	-0.037	-0.037	0.000	0.000	0.000	0.000
132	B	133	GLY	0	-0.017	0.013	11.634	0.006	0.006	0.000	0.000	0.000	0.000
133	B	134	MET	0	-0.017	-0.023	10.847	-0.035	-0.035	0.000	0.000	0.000	0.000
134	B	135	VAL	0	-0.008	-0.001	10.397	0.062	0.062	0.000	0.000	0.000	0.000
135	B	136	SER	0	-0.008	0.010	10.090	0.001	0.001	0.000	0.000	0.000	0.000
136	B	137	PHE	0	0.015	0.010	10.722	0.020	0.020	0.000	0.000	0.000	0.000
137	B	138	TYR	0	-0.015	-0.004	8.809	-0.081	-0.081	0.000	0.000	0.000	0.000
138	B	139	ASN	0	0.033	-0.015	12.805	0.092	0.092	0.000	0.000	0.000	0.000
139	B	140	ILE	0	0.011	-0.005	11.092	-0.028	-0.028	0.000	0.000	0.000	0.000
140	B	141	THR	0	0.011	0.011	14.702	0.015	0.015	0.000	0.000	0.000	0.000
141	B	142	ASP	-1	-0.870	-0.902	17.714	-0.155	-0.155	0.000	0.000	0.000	0.000
142	B	143	HIS	0	0.009	-0.001	16.237	-0.031	-0.031	0.000	0.000	0.000	0.000
143	B	144	GLY	0	0.015	0.025	12.832	-0.047	-0.047	0.000	0.000	0.000	0.000
144	B	145	SER	0	-0.069	-0.050	13.123	-0.105	-0.105	0.000	0.000	0.000	0.000
145	B	146	LEU	0	-0.044	-0.025	12.509	0.016	0.016	0.000	0.000	0.000	0.000
146	B	147	ILE	0	-0.057	-0.023	14.993	0.042	0.042	0.000	0.000	0.000	0.000
147	B	148	TYR	0	0.021	-0.025	15.661	0.017	0.017	0.000	0.000	0.000	0.000
148	B	149	SER	0	-0.007	-0.006	12.865	-0.017	-0.017	0.000	0.000	0.000	0.000
149	B	150	PHE	0	-0.027	0.007	14.948	0.026	0.026	0.000	0.000	0.000	0.000
150	B	151	SER	0	0.007	-0.028	14.724	-0.044	-0.044	0.000	0.000	0.000	0.000
151	B	152	GLU	-1	-0.902	-0.955	16.328	-0.204	-0.204	0.000	0.000	0.000	0.000
152	B	153	CYS	0	-0.052	-0.004	15.490	0.037	0.037	0.000	0.000	0.000	0.000
153	B	154	ALA	0	-0.050	-0.007	17.529	0.042	0.042	0.000	0.000	0.000	0.000
154	B	155	PHE	0	-0.043	-0.033	12.241	0.007	0.007	0.000	0.000	0.000	0.000
155	B	156	THR	0	-0.006	-0.001	16.882	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	157	GLY	0	0.023	0.013	18.609	0.014	0.014	0.000	0.000	0.000	0.000
157	B	158	PRO	0	0.020	0.018	15.623	0.007	0.007	0.000	0.000	0.000	0.000
158	B	159	LEU	0	-0.041	-0.003	11.785	-0.035	-0.035	0.000	0.000	0.000	0.000
159	B	160	ARG	1	0.868	0.942	13.628	-0.209	-0.209	0.000	0.000	0.000	0.000
160	B	161	PRO	0	-0.019	0.007	11.768	-0.049	-0.049	0.000	0.000	0.000	0.000
161	B	162	PHE	0	-0.002	-0.015	13.725	0.009	0.009	0.000	0.000	0.000	0.000
162	B	163	PHE	0	0.041	-0.004	13.632	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	164	SER	0	0.001	-0.012	18.778	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	165	PRO	0	-0.024	-0.016	22.211	-0.011	-0.011	0.000	0.000	0.000	0.000
165	B	166	GLY	0	0.098	0.061	23.993	-0.006	-0.006	0.000	0.000	0.000	0.000
166	B	167	PHE	0	0.071	0.038	26.541	0.009	0.009	0.000	0.000	0.000	0.000
167	B	168	ASN	0	0.008	0.012	30.112	0.000	0.000	0.000	0.000	0.000	0.000
168	B	169	ASP	-1	-0.876	-0.939	32.523	0.032	0.032	0.000	0.000	0.000	0.000
169	B	170	GLY	0	-0.010	-0.006	33.903	0.000	0.000	0.000	0.000	0.000	0.000
170	B	171	GLY	0	-0.031	-0.020	35.577	0.000	0.000	0.000	0.000	0.000	0.000
171	B	172	LYS	1	0.907	0.946	33.137	-0.034	-0.034	0.000	0.000	0.000	0.000
172	B	173	ASN	0	-0.004	-0.020	27.279	0.001	0.001	0.000	0.000	0.000	0.000
173	B	174	THR	0	-0.011	-0.005	29.188	0.006	0.006	0.000	0.000	0.000	0.000
174	B	175	ALA	0	0.013	0.023	26.255	0.010	0.010	0.000	0.000	0.000	0.000
175	B	176	PRO	0	-0.029	-0.028	23.650	-0.008	-0.008	0.000	0.000	0.000	0.000
176	B	177	LEU	0	-0.004	0.021	19.043	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	178	THR	0	0.019	-0.011	18.092	0.004	0.004	0.000	0.000	0.000	0.000
178	B	179	LEU	0	-0.033	-0.009	12.855	-0.013	-0.013	0.000	0.000	0.000	0.000
179	B	180	CYS	0	-0.018	0.004	12.468	0.003	0.003	0.000	0.000	0.000	0.000
180	B	181	PRO	0	0.000	-0.023	12.174	0.091	0.091	0.000	0.000	0.000	0.000
181	B	182	LEU	0	-0.005	0.016	6.651	0.323	0.323	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:HIS)