FMO DATABASE

FMODB ID: 4JJ7N

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	OptHSide
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2273321.583238
FMO2-HF: Nuclear repulsion	2194216.429687
FMO2-HF: Total energy	-79105.153551
FMO2-MP2: Total energy	-79336.130114

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.
-3.987	-0.197	-0.009	-1.781	-2	0.008

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 : 0.008 / q_NPA : 0.008

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	-0.031	-0.013	3.707	-3.506	0.285	-0.008	-1.780	-2.002	0.008
4	A	6	GLN	0	0.026	0.001	5.951	-0.741	-0.742	-0.001	-0.001	0.002	0.000
5	A	7	SER	0	-0.028	-0.016	9.754	-0.039	-0.039	0.000	0.000	0.000	0.000
6	A	8	MET	0	0.072	0.015	11.782	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.026	0.017	15.034	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.804	-0.884	12.840	0.042	0.042	0.000	0.000	0.000	0.000
9	A	11	THR	0	0.004	0.001	14.362	0.027	0.027	0.000	0.000	0.000	0.000
10	A	12	PHE	0	-0.030	-0.025	16.475	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.813	0.919	16.129	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.003	0.000	17.494	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.068	0.035	19.600	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.042	-0.008	21.843	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	17	PHE	0	-0.057	-0.049	22.279	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.920	-0.941	20.366	0.184	0.184	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.134	-0.070	23.984	0.006	0.006	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.026	-0.022	27.082	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.829	-0.908	29.389	0.051	0.051	0.000	0.000	0.000	0.000
20	A	22	ILE	0	-0.022	-0.009	27.993	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.101	-0.063	32.077	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.076	-0.016	32.657	0.000	0.000	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.056	0.025	35.110	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.843	-0.943	36.620	0.014	0.014	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.023	-0.011	38.733	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	28	GLN	0	0.042	-0.004	33.568	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.012	0.019	32.723	0.002	0.002	0.000	0.000	0.000	0.000
28	A	30	GLN	0	-0.061	-0.032	33.883	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.021	0.003	34.438	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.012	0.015	28.349	0.008	0.008	0.000	0.000	0.000	0.000
31	A	33	PRO	0	0.019	0.011	27.589	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	34	TYR	0	0.017	0.006	24.738	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.018	-0.010	28.253	0.005	0.005	0.000	0.000	0.000	0.000
34	A	36	THR	0	0.006	0.007	27.688	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	37	MET	0	-0.038	-0.017	28.284	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	38	TYR	0	-0.012	-0.002	30.629	0.005	0.005	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.031	0.004	28.283	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.820	0.885	31.990	0.050	0.050	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.023	0.014	29.176	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	42	ASN	0	0.015	0.005	33.368	0.004	0.004	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.908	-0.956	36.479	-0.057	-0.057	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.015	-0.003	35.036	0.006	0.006	0.000	0.000	0.000	0.000
43	A	45	GLN	0	0.016	-0.007	33.410	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.905	0.961	33.177	0.005	0.005	0.000	0.000	0.000	0.000
45	A	47	ILE	0	0.007	0.006	27.109	0.007	0.007	0.000	0.000	0.000	0.000
46	A	48	PHE	0	0.010	-0.002	28.295	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.013	-0.005	25.082	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.028	0.013	22.662	0.008	0.008	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.038	-0.010	23.917	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.009	0.006	20.163	0.019	0.019	0.000	0.000	0.000	0.000
51	A	53	TYR	0	-0.002	-0.013	15.759	0.007	0.007	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.001	-0.008	21.165	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.852	-0.903	17.698	-0.349	-0.349	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.012	-0.006	20.807	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.824	-0.893	25.344	-0.131	-0.131	0.000	0.000	0.000	0.000
56	A	58	GLN	0	0.009	0.016	23.761	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.020	-0.014	24.265	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.823	0.905	19.970	0.285	0.285	0.000	0.000	0.000	0.000
59	A	61	TRP	0	-0.007	-0.024	22.246	0.029	0.029	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.017	0.007	17.760	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	63	SER	0	0.046	0.024	21.722	0.027	0.027	0.000	0.000	0.000	0.000
62	A	64	GLN	0	0.082	0.030	21.494	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.964	-0.982	20.087	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	66	ASN	0	-0.062	-0.032	14.800	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.005	0.027	18.517	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	68	MET	0	-0.027	-0.025	18.340	0.021	0.021	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.005	-0.003	21.550	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.025	-0.010	22.647	0.005	0.005	0.000	0.000	0.000	0.000
69	A	71	THR	0	0.008	-0.004	25.356	0.005	0.005	0.000	0.000	0.000	0.000
70	A	72	HIS	0	-0.012	-0.016	28.218	0.003	0.003	0.000	0.000	0.000	0.000
71	A	73	ASN	0	0.011	0.004	30.907	0.007	0.007	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.046	0.016	32.835	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.770	0.866	33.181	0.111	0.111	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.016	-0.018	28.913	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.015	-0.022	28.106	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.934	0.973	21.574	0.357	0.357	0.000	0.000	0.000	0.000
77	A	79	THR	0	0.018	0.023	24.567	0.017	0.017	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.037	-0.024	18.627	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.954	0.976	15.129	0.470	0.470	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.056	0.045	21.342	0.028	0.028	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.011	-0.007	24.826	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	84	ASN	0	0.044	0.035	26.886	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	85	ASN	0	-0.035	-0.029	24.558	0.003	0.003	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.038	0.037	27.320	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.060	-0.072	24.712	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.944	-0.978	26.262	-0.291	-0.291	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.024	0.018	28.760	0.018	0.018	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.018	0.020	31.058	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	91	ASN	0	0.014	-0.027	33.336	0.008	0.008	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.062	0.032	30.783	0.011	0.011	0.000	0.000	0.000	0.000
91	A	93	GLY	0	-0.023	-0.012	33.978	0.007	0.007	0.000	0.000	0.000	0.000
92	A	94	GLN	0	-0.037	-0.022	35.023	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.740	-0.837	36.220	-0.105	-0.105	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.055	0.019	38.225	0.002	0.002	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.024	-0.002	37.189	0.005	0.005	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.785	0.891	31.526	0.139	0.139	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.046	-0.031	37.137	0.006	0.006	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.048	0.017	39.771	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.003	0.018	41.537	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.084	-0.026	43.870	0.003	0.003	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.031	0.008	41.843	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.924	0.968	45.948	0.066	0.066	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.812	-0.906	48.973	-0.057	-0.057	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.041	0.032	50.103	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.101	-0.058	45.508	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.959	0.985	45.872	0.081	0.081	0.000	0.000	0.000	0.000
107	A	109	TRP	0	-0.031	-0.013	35.339	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	THR	0	0.013	-0.006	41.667	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	ARG	1	0.788	0.909	36.277	0.115	0.115	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.801	-0.884	35.672	-0.150	-0.150	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.043	-0.020	33.254	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.019	0.010	28.508	0.004	0.004	0.000	0.000	0.000	0.000
113	A	115	TRP	0	-0.015	-0.018	29.847	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.030	-0.012	28.061	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.877	-0.955	30.092	-0.133	-0.133	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.865	-0.930	30.385	-0.142	-0.142	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.091	-0.055	24.914	0.009	0.009	0.000	0.000	0.000	0.000
118	A	120	HIS	0	0.025	0.029	28.572	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	121	PHE	0	-0.009	-0.005	26.107	0.004	0.004	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.893	0.960	31.875	0.176	0.176	0.000	0.000	0.000	0.000
121	A	123	SER	0	0.058	0.013	33.549	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.068	-0.021	35.742	0.009	0.009	0.000	0.000	0.000	0.000
123	A	125	THR	0	0.022	-0.004	38.068	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.045	-0.027	37.793	0.008	0.008	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.002	-0.004	41.246	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.040	-0.028	42.259	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	THR	0	0.001	-0.026	44.805	0.000	0.000	0.000	0.000	0.000	0.000
128	A	130	PHE	0	-0.048	-0.027	40.772	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	SER	0	0.012	0.012	46.862	0.002	0.002	0.000	0.000	0.000	0.000
130	A	132	PHE	0	-0.020	-0.019	49.139	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.009	-0.005	49.459	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.000	0.012	51.158	0.003	0.003	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.035	-0.010	50.009	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.842	-0.922	47.536	-0.034	-0.034	0.000	0.000	0.000	0.000
135	A	137	THR	0	-0.053	-0.021	47.953	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.013	0.023	42.410	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.022	-0.037	44.805	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.023	-0.020	38.248	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.038	-0.017	37.705	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.102	0.061	39.781	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.889	0.957	40.894	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	ASN	0	0.007	0.009	44.116	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.022	-0.010	41.999	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.009	0.021	45.166	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	CYS	0	-0.029	-0.043	43.952	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	ASN	0	0.014	0.002	45.686	0.004	0.004	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.013	-0.007	45.498	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	150	TRP	0	-0.006	0.000	44.100	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	151	GLN	0	0.052	0.035	44.788	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.718	-0.793	40.621	-0.101	-0.101	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.780	-0.881	44.725	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	154	VAL	0	-0.021	-0.026	41.208	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.031	0.011	44.578	0.004	0.004	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.005	-0.009	41.951	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	157	THR	0	0.024	0.003	43.480	0.005	0.005	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.873	0.971	43.422	0.110	0.110	0.000	0.000	0.000	0.000
157	A	159	PRO	0	0.053	0.011	42.983	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.943	-0.985	45.167	-0.084	-0.084	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.807	0.913	41.792	0.105	0.105	0.000	0.000	0.000	0.000
160	A	162	GLN	0	0.030	0.011	45.935	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	TRP	0	-0.015	0.004	39.454	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.017	-0.018	45.228	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.050	-0.025	39.538	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	THR	0	0.006	-0.014	41.611	0.003	0.003	0.000	0.000	0.000	0.000
165	A	167	PHE	0	-0.038	-0.023	36.842	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	168	TRP	0	0.002	-0.020	41.027	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.017	-0.013	40.903	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.768	-0.852	41.221	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.067	-0.039	42.964	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.003	0.006	44.730	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	THR	0	-0.053	-0.037	39.673	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.000	-0.005	40.566	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	175	GLN	0	-0.018	-0.011	34.356	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.007	0.001	36.417	0.005	0.005	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.866	0.925	36.467	0.027	0.027	0.000	0.000	0.000	0.000
176	A	178	GLN	0	0.015	0.007	37.698	0.006	0.006	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.032	-0.001	35.872	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.965	0.979	37.734	0.060	0.060	0.000	0.000	0.000	0.000
179	A	181	GLN	0	0.007	-0.007	34.864	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	182	MET	0	-0.029	0.020	37.135	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.020	0.001	29.579	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.051	0.017	33.167	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.012	-0.009	35.384	0.008	0.008	0.000	0.000	0.000	0.000
184	A	186	GLY	0	-0.011	-0.010	38.880	0.004	0.004	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.028	-0.020	36.521	0.007	0.007	0.000	0.000	0.000	0.000
186	A	188	ILE	0	0.024	0.002	32.921	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	189	PRO	0	0.056	0.035	35.544	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.018	-0.015	32.191	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.805	-0.869	35.166	-0.048	-0.048	0.000	0.000	0.000	0.000
190	A	192	MET	0	-0.039	-0.023	31.423	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.011	0.004	34.538	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	PHE	0	-0.004	-0.004	30.697	0.002	0.002	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.020	0.019	32.568	0.003	0.003	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.854	0.936	31.581	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	197	PRO	0	-0.049	-0.015	34.478	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.027	0.009	35.446	0.005	0.005	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.018	-0.006	36.468	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.023	0.013	39.297	-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)