FMO DATABASE

FMODB ID: 5JJMZ

Calculation Name: 2IN5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IN5

Chain ID: A

ChEMBL ID:

UniProt ID: P75884

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptAll
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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2274191.495218
FMO2-HF: Nuclear repulsion	2195085.787803
FMO2-HF: Total energy	-79105.707415
FMO2-MP2: Total energy	-79336.687342

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(A:3:HIS)

Summations of interaction energy for fragment #1(A:3: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.
-4.727	-0.392	0.109	-1.978	-2.464	0.007

Interaction energy analysis for fragmet #1(A:3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.010

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	A	5	GLN	0	-0.035	-0.020	3.219	-3.864	0.466	0.110	-1.977	-2.462	0.007
4	A	6	GLN	0	0.022	0.008	5.704	-0.893	-0.888	-0.001	-0.001	-0.002	0.000
5	A	7	SER	0	-0.013	-0.023	9.541	-0.052	-0.052	0.000	0.000	0.000	0.000
6	A	8	MET	0	0.058	0.019	11.234	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.034	0.022	14.588	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.771	-0.863	12.689	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.002	-0.002	14.261	0.037	0.037	0.000	0.000	0.000	0.000
10	A	12	PHE	0	-0.023	-0.018	16.440	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.776	0.885	15.609	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.002	0.007	17.816	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.028	0.030	19.828	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.007	-0.006	22.202	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	17	PHE	0	-0.040	-0.041	22.570	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.907	-0.956	20.697	0.175	0.175	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.122	-0.058	24.111	0.011	0.011	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.025	-0.022	27.379	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.835	-0.899	29.702	0.039	0.039	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.012	0.004	28.249	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.124	-0.078	32.298	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.062	-0.038	31.786	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.053	0.037	34.784	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.805	-0.917	36.186	0.007	0.007	0.000	0.000	0.000	0.000
25	A	27	GLN	0	0.001	-0.007	37.586	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	28	GLN	0	0.033	0.005	33.239	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	29	ILE	0	-0.002	0.002	32.075	0.000	0.000	0.000	0.000	0.000	0.000
28	A	30	GLN	0	-0.082	-0.052	33.487	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.039	-0.007	34.220	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.009	0.018	27.925	0.007	0.007	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.008	0.010	26.799	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	34	TYR	0	0.050	0.012	23.860	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.018	-0.004	27.297	0.006	0.006	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.001	0.000	27.117	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	37	MET	0	-0.044	-0.018	27.915	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	38	TYR	0	0.006	0.000	29.916	0.004	0.004	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.019	0.008	27.957	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.788	0.864	31.725	0.063	0.063	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.043	0.017	29.154	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	42	ASN	0	-0.015	-0.017	33.761	0.004	0.004	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.889	-0.949	36.942	-0.071	-0.071	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.000	0.014	35.927	0.006	0.006	0.000	0.000	0.000	0.000
43	A	45	GLN	0	0.006	-0.007	33.698	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.916	0.970	33.864	0.013	0.013	0.000	0.000	0.000	0.000
45	A	47	ILE	0	0.003	-0.001	27.385	0.009	0.009	0.000	0.000	0.000	0.000
46	A	48	PHE	0	-0.001	-0.014	27.936	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.001	0.002	24.721	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.004	0.007	22.093	0.008	0.008	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.031	-0.012	23.234	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.012	0.001	19.645	0.022	0.022	0.000	0.000	0.000	0.000
51	A	53	TYR	0	-0.013	-0.017	15.620	0.004	0.004	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.002	-0.006	20.602	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.844	-0.901	17.738	-0.414	-0.414	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.018	-0.007	20.685	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.802	-0.875	25.266	-0.153	-0.153	0.000	0.000	0.000	0.000
56	A	58	GLN	0	0.005	0.021	23.286	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	SER	0	0.000	-0.006	24.154	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.787	0.895	19.905	0.322	0.322	0.000	0.000	0.000	0.000
59	A	61	TRP	0	0.012	-0.010	22.010	0.032	0.032	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.019	0.006	17.376	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.058	0.026	21.362	0.029	0.029	0.000	0.000	0.000	0.000
62	A	64	GLN	0	0.070	0.030	20.855	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.930	-0.968	20.261	-0.129	-0.129	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.045	-0.016	14.342	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.003	0.017	17.907	-0.069	-0.069	0.000	0.000	0.000	0.000
66	A	68	MET	0	-0.035	-0.017	18.162	0.025	0.025	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.011	0.004	21.301	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.010	-0.008	22.124	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	THR	0	0.015	0.003	24.870	0.003	0.003	0.000	0.000	0.000	0.000
70	A	72	HIS	0	-0.007	-0.012	27.763	0.001	0.001	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.013	-0.012	30.501	0.008	0.008	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.057	0.028	32.466	0.005	0.005	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.751	0.846	32.725	0.127	0.127	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.001	-0.016	28.704	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.026	-0.027	27.957	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.874	0.928	21.501	0.365	0.365	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.004	-0.006	24.103	0.023	0.023	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.023	-0.017	18.251	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.910	0.948	15.393	0.428	0.428	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.036	0.041	21.409	0.022	0.022	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.002	-0.001	25.053	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.002	-0.003	27.066	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	85	ASN	0	-0.008	-0.014	24.575	0.006	0.006	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.048	0.044	27.386	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.036	-0.028	24.562	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.941	-0.971	25.959	-0.325	-0.325	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.032	0.017	28.579	0.020	0.020	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.020	0.001	31.351	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	91	ASN	0	0.003	-0.033	33.403	0.007	0.007	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.044	0.024	31.170	0.010	0.010	0.000	0.000	0.000	0.000
91	A	93	GLY	0	-0.036	-0.013	33.613	0.004	0.004	0.000	0.000	0.000	0.000
92	A	94	GLN	0	-0.039	-0.023	34.521	0.006	0.006	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.742	-0.845	35.883	-0.120	-0.120	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.026	0.006	37.882	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.006	0.003	36.797	0.006	0.006	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.782	0.873	31.396	0.161	0.161	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.043	-0.026	36.749	0.006	0.006	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.051	0.022	39.421	0.004	0.004	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.004	0.009	41.256	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.036	-0.008	43.668	0.003	0.003	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.040	0.006	41.541	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.878	0.941	45.657	0.075	0.075	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.770	-0.866	48.844	-0.064	-0.064	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.038	0.030	50.186	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.081	-0.057	45.631	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.944	0.969	45.677	0.087	0.087	0.000	0.000	0.000	0.000
107	A	109	TRP	0	-0.019	0.000	35.051	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	THR	0	0.011	-0.007	41.726	0.003	0.003	0.000	0.000	0.000	0.000
109	A	111	ARG	1	0.774	0.895	36.339	0.128	0.128	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.769	-0.851	35.486	-0.164	-0.164	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.038	-0.008	33.160	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.019	0.010	28.398	0.006	0.006	0.000	0.000	0.000	0.000
113	A	115	TRP	0	-0.021	-0.023	29.691	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.007	-0.003	27.723	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.872	-0.953	29.814	-0.143	-0.143	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.841	-0.913	30.907	-0.155	-0.155	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.064	-0.040	25.300	0.011	0.011	0.000	0.000	0.000	0.000
118	A	120	HIS	0	0.008	0.034	28.812	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	121	PHE	0	0.008	0.002	25.843	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.858	0.932	31.554	0.192	0.192	0.000	0.000	0.000	0.000
121	A	123	SER	0	0.042	0.012	33.343	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.030	-0.006	35.572	0.009	0.009	0.000	0.000	0.000	0.000
123	A	125	THR	0	0.004	-0.006	37.834	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.038	-0.035	37.708	0.008	0.008	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.014	-0.011	41.140	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.043	-0.025	42.016	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.026	-0.030	44.513	0.000	0.000	0.000	0.000	0.000	0.000
128	A	130	PHE	0	-0.009	-0.005	40.250	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	SER	0	-0.045	-0.038	46.360	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	PHE	0	-0.018	-0.012	48.398	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.014	0.007	49.199	0.002	0.002	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.009	0.010	50.439	0.003	0.003	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.040	-0.008	49.308	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.846	-0.917	46.954	-0.041	-0.041	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.087	-0.064	47.304	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.051	0.054	41.761	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.061	-0.053	43.928	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.015	-0.012	37.683	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.010	-0.001	36.915	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.073	0.050	38.987	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.892	0.956	40.231	0.008	0.008	0.000	0.000	0.000	0.000
142	A	144	ASN	0	0.025	0.016	43.177	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.017	-0.009	41.581	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.025	0.031	44.753	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	CYS	0	-0.046	-0.017	43.599	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	ASN	0	0.054	0.019	45.501	0.004	0.004	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.003	-0.002	44.957	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	150	TRP	0	0.007	0.000	43.460	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	GLN	0	0.065	0.054	44.161	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.708	-0.804	40.199	-0.115	-0.115	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.799	-0.877	44.109	-0.076	-0.076	0.000	0.000	0.000	0.000
152	A	154	VAL	0	-0.026	-0.030	41.033	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.018	0.010	44.415	0.004	0.004	0.000	0.000	0.000	0.000
154	A	156	SER	0	0.023	0.006	41.701	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	157	THR	0	0.016	-0.001	43.321	0.006	0.006	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.897	0.968	43.149	0.118	0.118	0.000	0.000	0.000	0.000
157	A	159	PRO	0	0.046	0.020	42.590	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.950	-0.985	44.911	-0.091	-0.091	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.787	0.891	41.812	0.114	0.114	0.000	0.000	0.000	0.000
160	A	162	GLN	0	0.022	0.006	45.653	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	TRP	0	-0.044	-0.021	39.372	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	GLN	0	0.000	-0.006	44.833	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.055	-0.025	39.121	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	THR	0	0.006	-0.016	40.995	0.004	0.004	0.000	0.000	0.000	0.000
165	A	167	PHE	0	-0.026	-0.024	36.432	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	168	TRP	0	0.001	-0.016	40.784	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.028	-0.016	40.347	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.805	-0.896	40.573	-0.038	-0.038	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.051	-0.047	42.310	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.018	-0.005	44.075	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	THR	0	-0.065	-0.050	39.130	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.008	0.007	39.699	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	175	GLN	0	0.006	0.001	33.912	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.018	-0.004	35.915	0.006	0.006	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.875	0.951	35.952	0.037	0.037	0.000	0.000	0.000	0.000
176	A	178	GLN	0	0.020	0.018	37.137	0.005	0.005	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.034	-0.003	35.578	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.966	0.971	37.511	0.072	0.072	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.006	-0.002	34.430	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	182	MET	0	-0.032	0.012	36.590	0.003	0.003	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.022	0.002	29.209	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.054	0.016	32.682	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.005	-0.009	35.215	0.009	0.009	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.023	0.022	38.717	0.006	0.006	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.047	-0.025	36.364	0.008	0.008	0.000	0.000	0.000	0.000
186	A	188	ILE	0	0.036	0.014	32.662	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	189	PRO	0	0.068	0.034	35.256	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.023	-0.019	31.622	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.817	-0.862	34.718	-0.062	-0.062	0.000	0.000	0.000	0.000
190	A	192	MET	0	-0.027	-0.017	30.767	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.020	-0.003	33.872	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	PHE	0	0.008	-0.002	29.965	0.002	0.002	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.001	0.007	32.081	0.003	0.003	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.874	0.938	31.231	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	PRO	0	-0.034	-0.003	34.176	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.033	0.012	35.363	0.004	0.004	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.030	-0.011	35.799	0.002	0.002	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.006	0.004	38.604	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:HIS)