FMO DATABASE

FMODB ID: VR9J1

Calculation Name: 3I4H-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I4H

Chain ID: X

ChEMBL ID:

UniProt ID: Q8U1S4

Base Structure: X-ray

Registration Date: 2023-06-19

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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3322122.940726
FMO2-HF: Nuclear repulsion	3224333.736245
FMO2-HF: Total energy	-97789.204481
FMO2-MP2: Total energy	-98078.077475

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(X:3:HIS)

Summations of interaction energy for fragment #1(X: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.
1.884	3.568	-0.021	-0.737	-0.927	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.014

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	X	5	HIS	0	0.014	0.002	3.858	0.674	2.173	-0.020	-0.716	-0.763	0.001
4	X	6	GLY	0	0.026	0.017	6.872	-0.440	-0.440	0.000	0.000	0.000	0.000
5	X	7	SER	0	-0.062	-0.002	9.609	-0.192	-0.192	0.000	0.000	0.000	0.000
6	X	8	ARG	1	0.821	0.881	11.899	-0.321	-0.321	0.000	0.000	0.000	0.000
7	X	9	PHE	0	0.000	-0.008	13.729	-0.023	-0.023	0.000	0.000	0.000	0.000
8	X	10	LEU	0	-0.060	-0.026	18.638	0.034	0.034	0.000	0.000	0.000	0.000
9	X	11	ILE	0	0.010	0.016	19.570	-0.022	-0.022	0.000	0.000	0.000	0.000
10	X	12	ARG	1	0.838	0.898	23.685	0.002	0.002	0.000	0.000	0.000	0.000
11	X	13	LEU	0	0.017	0.018	26.758	-0.014	-0.014	0.000	0.000	0.000	0.000
12	X	14	VAL	0	-0.009	0.004	29.939	0.011	0.011	0.000	0.000	0.000	0.000
13	X	15	PRO	0	-0.009	-0.001	33.508	-0.004	-0.004	0.000	0.000	0.000	0.000
14	X	16	GLU	-1	-0.766	-0.875	35.398	-0.042	-0.042	0.000	0.000	0.000	0.000
15	X	17	ASP	-1	-0.841	-0.897	37.607	-0.014	-0.014	0.000	0.000	0.000	0.000
16	X	18	LYS	1	0.828	0.883	38.291	0.026	0.026	0.000	0.000	0.000	0.000
17	X	19	ASP	-1	-0.898	-0.929	39.616	-0.009	-0.009	0.000	0.000	0.000	0.000
18	X	20	ARG	1	0.911	0.952	41.335	0.003	0.003	0.000	0.000	0.000	0.000
19	X	21	ALA	0	-0.043	-0.011	40.998	0.002	0.002	0.000	0.000	0.000	0.000
20	X	22	PHE	0	0.005	0.000	34.776	-0.001	-0.001	0.000	0.000	0.000	0.000
21	X	23	LYS	1	0.875	0.914	38.872	-0.012	-0.012	0.000	0.000	0.000	0.000
22	X	24	VAL	0	0.018	0.004	33.599	-0.002	-0.002	0.000	0.000	0.000	0.000
23	X	25	PRO	0	0.008	0.006	35.047	0.005	0.005	0.000	0.000	0.000	0.000
24	X	26	TYR	0	-0.041	-0.038	35.201	0.006	0.006	0.000	0.000	0.000	0.000
25	X	27	ASN	0	-0.075	-0.046	33.610	0.014	0.014	0.000	0.000	0.000	0.000
26	X	28	HIS	0	0.041	0.026	29.696	0.004	0.004	0.000	0.000	0.000	0.000
27	X	29	GLN	0	0.026	0.015	28.162	-0.008	-0.008	0.000	0.000	0.000	0.000
28	X	30	TYR	0	0.034	0.017	27.867	-0.002	-0.002	0.000	0.000	0.000	0.000
29	X	31	TYR	0	0.030	0.021	28.685	-0.008	-0.008	0.000	0.000	0.000	0.000
30	X	32	LEU	0	0.004	0.018	24.757	-0.012	-0.012	0.000	0.000	0.000	0.000
31	X	33	GLN	0	0.017	0.013	23.729	-0.005	-0.005	0.000	0.000	0.000	0.000
32	X	34	GLY	0	0.006	-0.002	24.014	-0.010	-0.010	0.000	0.000	0.000	0.000
33	X	35	LEU	0	-0.018	-0.004	23.573	-0.013	-0.013	0.000	0.000	0.000	0.000
34	X	36	ILE	0	0.005	-0.002	19.225	-0.018	-0.018	0.000	0.000	0.000	0.000
35	X	37	TYR	0	-0.015	-0.045	20.340	-0.016	-0.016	0.000	0.000	0.000	0.000
36	X	38	ASN	0	-0.015	-0.019	21.395	-0.018	-0.018	0.000	0.000	0.000	0.000
37	X	39	ALA	0	0.015	0.025	20.721	-0.018	-0.018	0.000	0.000	0.000	0.000
38	X	40	ILE	0	0.016	0.000	15.801	-0.024	-0.024	0.000	0.000	0.000	0.000
39	X	41	LYS	1	0.886	0.936	18.059	0.008	0.008	0.000	0.000	0.000	0.000
40	X	42	SER	0	-0.062	-0.024	20.596	-0.014	-0.014	0.000	0.000	0.000	0.000
41	X	43	SER	0	-0.003	-0.023	17.565	-0.015	-0.015	0.000	0.000	0.000	0.000
42	X	44	ASN	0	-0.028	-0.024	12.821	-0.001	-0.001	0.000	0.000	0.000	0.000
43	X	45	PRO	0	0.073	0.034	17.091	0.032	0.032	0.000	0.000	0.000	0.000
44	X	46	LYS	1	0.970	1.007	12.817	0.321	0.321	0.000	0.000	0.000	0.000
45	X	47	LEU	0	0.023	0.016	11.130	0.066	0.066	0.000	0.000	0.000	0.000
46	X	48	ALA	0	0.007	-0.003	14.444	0.061	0.061	0.000	0.000	0.000	0.000
47	X	49	THR	0	-0.031	-0.023	17.692	0.039	0.039	0.000	0.000	0.000	0.000
48	X	50	TYR	0	-0.002	-0.002	10.942	0.029	0.029	0.000	0.000	0.000	0.000
49	X	51	LEU	0	-0.020	-0.023	12.840	0.063	0.063	0.000	0.000	0.000	0.000
50	X	52	HIS	0	-0.102	-0.050	16.232	0.031	0.031	0.000	0.000	0.000	0.000
51	X	53	GLU	-1	-0.826	-0.905	18.419	0.130	0.130	0.000	0.000	0.000	0.000
52	X	54	VAL	0	-0.005	0.015	13.496	0.027	0.027	0.000	0.000	0.000	0.000
53	X	55	LYS	1	0.826	0.896	16.807	-0.183	-0.183	0.000	0.000	0.000	0.000
54	X	56	GLY	0	0.055	0.026	16.821	0.033	0.033	0.000	0.000	0.000	0.000
55	X	57	PRO	0	-0.012	-0.009	14.696	-0.064	-0.064	0.000	0.000	0.000	0.000
56	X	58	LYS	1	0.861	0.936	14.218	-0.235	-0.235	0.000	0.000	0.000	0.000
57	X	59	LEU	0	0.036	0.025	8.392	-0.085	-0.085	0.000	0.000	0.000	0.000
58	X	60	PHE	0	0.019	0.021	11.980	-0.037	-0.037	0.000	0.000	0.000	0.000
59	X	61	THR	0	-0.028	-0.010	14.725	-0.011	-0.011	0.000	0.000	0.000	0.000
60	X	62	TYR	0	0.021	-0.016	18.216	-0.035	-0.035	0.000	0.000	0.000	0.000
61	X	63	SER	0	-0.069	-0.032	21.032	0.017	0.017	0.000	0.000	0.000	0.000
62	X	64	LEU	0	0.002	-0.003	24.309	-0.011	-0.011	0.000	0.000	0.000	0.000
63	X	65	PHE	0	0.035	0.031	27.499	-0.001	-0.001	0.000	0.000	0.000	0.000
64	X	66	MET	0	-0.107	-0.052	27.659	0.007	0.007	0.000	0.000	0.000	0.000
65	X	67	ALA	0	0.022	0.015	31.364	-0.010	-0.010	0.000	0.000	0.000	0.000
66	X	68	GLU	-1	-0.917	-0.953	33.742	0.026	0.026	0.000	0.000	0.000	0.000
67	X	69	LYS	1	0.892	0.949	35.415	-0.035	-0.035	0.000	0.000	0.000	0.000
68	X	70	ARG	1	0.931	0.963	33.437	-0.079	-0.079	0.000	0.000	0.000	0.000
69	X	71	GLU	-1	-0.839	-0.902	39.475	0.032	0.032	0.000	0.000	0.000	0.000
70	X	72	HIS	0	0.051	0.042	38.599	-0.001	-0.001	0.000	0.000	0.000	0.000
71	X	73	PRO	0	0.059	0.034	43.713	0.001	0.001	0.000	0.000	0.000	0.000
72	X	74	LYS	1	0.904	0.947	45.831	-0.048	-0.048	0.000	0.000	0.000	0.000
73	X	75	GLY	0	0.041	0.024	46.931	-0.002	-0.002	0.000	0.000	0.000	0.000
74	X	76	LEU	0	0.030	0.029	44.548	-0.002	-0.002	0.000	0.000	0.000	0.000
75	X	77	PRO	0	0.000	-0.007	41.121	0.005	0.005	0.000	0.000	0.000	0.000
76	X	78	TYR	0	-0.013	-0.020	39.409	0.002	0.002	0.000	0.000	0.000	0.000
77	X	79	PHE	0	-0.054	-0.002	34.419	0.000	0.000	0.000	0.000	0.000	0.000
78	X	80	LEU	0	0.018	0.004	39.681	-0.003	-0.003	0.000	0.000	0.000	0.000
79	X	81	GLY	0	-0.012	-0.017	37.047	0.005	0.005	0.000	0.000	0.000	0.000
80	X	82	TYR	0	0.010	-0.036	37.722	-0.005	-0.005	0.000	0.000	0.000	0.000
81	X	83	LYS	1	0.993	1.008	37.043	-0.001	-0.001	0.000	0.000	0.000	0.000
82	X	84	LYS	1	0.887	0.929	31.148	0.003	0.003	0.000	0.000	0.000	0.000
83	X	85	GLY	0	0.030	0.028	31.914	0.010	0.010	0.000	0.000	0.000	0.000
84	X	86	PHE	0	-0.062	-0.046	27.293	-0.007	-0.007	0.000	0.000	0.000	0.000
85	X	87	PHE	0	0.026	0.015	21.754	0.011	0.011	0.000	0.000	0.000	0.000
86	X	88	TYR	0	0.005	-0.008	21.296	-0.011	-0.011	0.000	0.000	0.000	0.000
87	X	89	PHE	0	0.056	0.011	14.199	0.010	0.010	0.000	0.000	0.000	0.000
88	X	90	SER	0	-0.058	-0.051	14.766	-0.007	-0.007	0.000	0.000	0.000	0.000
89	X	91	THR	0	0.033	-0.007	10.692	-0.038	-0.038	0.000	0.000	0.000	0.000
90	X	92	CYS	0	-0.004	0.020	7.844	-0.105	-0.105	0.000	0.000	0.000	0.000
91	X	93	VAL	0	0.071	0.032	6.462	-0.126	-0.126	0.000	0.000	0.000	0.000
92	X	94	PRO	0	-0.001	0.004	3.958	0.000	0.185	-0.001	-0.021	-0.164	0.000
93	X	95	GLU	-1	-0.778	-0.888	7.016	-0.269	-0.269	0.000	0.000	0.000	0.000
94	X	96	ILE	0	-0.009	-0.006	9.015	0.104	0.104	0.000	0.000	0.000	0.000
95	X	97	ALA	0	-0.021	-0.014	10.552	0.062	0.062	0.000	0.000	0.000	0.000
96	X	98	GLU	-1	-0.913	-0.961	8.479	-1.077	-1.077	0.000	0.000	0.000	0.000
97	X	99	ALA	0	0.005	0.010	12.516	0.041	0.041	0.000	0.000	0.000	0.000
98	X	100	LEU	0	-0.024	0.010	14.749	0.036	0.036	0.000	0.000	0.000	0.000
99	X	101	VAL	0	-0.023	-0.023	15.016	0.023	0.023	0.000	0.000	0.000	0.000
100	X	102	ASN	0	0.032	0.010	14.742	0.033	0.033	0.000	0.000	0.000	0.000
101	X	103	GLY	0	0.019	0.019	18.168	0.013	0.013	0.000	0.000	0.000	0.000
102	X	104	LEU	0	-0.052	-0.040	20.414	0.020	0.020	0.000	0.000	0.000	0.000
103	X	105	LEU	0	-0.037	-0.017	19.250	0.012	0.012	0.000	0.000	0.000	0.000
104	X	106	MET	0	-0.039	-0.006	21.101	-0.008	-0.008	0.000	0.000	0.000	0.000
105	X	107	ASN	0	-0.059	-0.015	23.967	0.009	0.009	0.000	0.000	0.000	0.000
106	X	108	PRO	0	0.062	0.046	26.275	0.013	0.013	0.000	0.000	0.000	0.000
107	X	109	GLU	-1	-0.856	-0.912	27.627	-0.055	-0.055	0.000	0.000	0.000	0.000
108	X	110	VAL	0	-0.038	-0.018	26.582	0.001	0.001	0.000	0.000	0.000	0.000
109	X	111	ARG	1	0.738	0.818	29.839	0.050	0.050	0.000	0.000	0.000	0.000
110	X	112	LEU	0	-0.030	-0.009	28.435	0.003	0.003	0.000	0.000	0.000	0.000
111	X	113	TRP	0	-0.039	-0.030	31.177	0.005	0.005	0.000	0.000	0.000	0.000
112	X	114	ASP	-1	-0.823	-0.894	35.303	0.013	0.013	0.000	0.000	0.000	0.000
113	X	115	GLU	-1	-0.851	-0.905	35.946	0.004	0.004	0.000	0.000	0.000	0.000
114	X	116	ARG	1	0.838	0.902	34.757	0.009	0.009	0.000	0.000	0.000	0.000
115	X	117	PHE	0	0.001	-0.010	31.527	0.005	0.005	0.000	0.000	0.000	0.000
116	X	118	TYR	0	0.087	0.051	30.429	-0.008	-0.008	0.000	0.000	0.000	0.000
117	X	119	LEU	0	-0.027	-0.018	23.664	0.012	0.012	0.000	0.000	0.000	0.000
118	X	120	HIS	0	-0.022	-0.014	28.038	0.001	0.001	0.000	0.000	0.000	0.000
119	X	121	GLU	-1	-0.814	-0.897	25.688	-0.026	-0.026	0.000	0.000	0.000	0.000
120	X	122	ILE	0	0.049	0.019	19.238	0.018	0.018	0.000	0.000	0.000	0.000
121	X	123	LYS	1	0.927	0.984	21.560	-0.074	-0.074	0.000	0.000	0.000	0.000
122	X	124	VAL	0	0.070	0.026	15.731	0.027	0.027	0.000	0.000	0.000	0.000
123	X	125	LEU	0	-0.088	-0.049	17.556	0.008	0.008	0.000	0.000	0.000	0.000
124	X	126	ARG	1	0.960	0.974	16.500	-0.069	-0.069	0.000	0.000	0.000	0.000
125	X	127	GLH	0	-0.019	-0.035	11.836	0.006	0.006	0.000	0.000	0.000	0.000
126	X	128	PRO	0	-0.044	-0.024	15.781	-0.015	-0.015	0.000	0.000	0.000	0.000
127	X	129	LYS	1	0.954	0.968	15.231	-0.383	-0.383	0.000	0.000	0.000	0.000
128	X	130	LYS	1	0.904	0.971	17.209	-0.339	-0.339	0.000	0.000	0.000	0.000
129	X	131	PHE	0	-0.022	-0.026	15.241	-0.070	-0.070	0.000	0.000	0.000	0.000
130	X	132	ASN	0	0.079	0.050	20.506	-0.087	-0.087	0.000	0.000	0.000	0.000
131	X	133	GLY	0	0.025	0.015	22.968	-0.023	-0.023	0.000	0.000	0.000	0.000
132	X	134	SER	0	-0.101	-0.058	23.368	-0.036	-0.036	0.000	0.000	0.000	0.000
133	X	135	THR	0	0.019	0.005	26.029	0.014	0.014	0.000	0.000	0.000	0.000
134	X	136	PHE	0	0.002	-0.003	21.172	0.010	0.010	0.000	0.000	0.000	0.000
135	X	137	VAL	0	-0.005	-0.011	25.931	-0.021	-0.021	0.000	0.000	0.000	0.000
136	X	138	THR	0	-0.020	0.007	25.472	0.010	0.010	0.000	0.000	0.000	0.000
137	X	139	LEU	0	-0.052	-0.034	22.312	-0.026	-0.026	0.000	0.000	0.000	0.000
138	X	140	SER	0	0.019	-0.008	23.314	-0.016	-0.016	0.000	0.000	0.000	0.000
139	X	141	PRO	0	-0.047	-0.007	25.454	0.018	0.018	0.000	0.000	0.000	0.000
140	X	142	ILE	0	0.063	0.028	24.147	0.002	0.002	0.000	0.000	0.000	0.000
141	X	143	ALA	0	-0.006	0.004	25.539	-0.021	-0.021	0.000	0.000	0.000	0.000
142	X	144	VAL	0	0.004	0.004	25.548	0.025	0.025	0.000	0.000	0.000	0.000
143	X	145	THR	0	-0.102	-0.071	27.555	-0.027	-0.027	0.000	0.000	0.000	0.000
144	X	146	VAL	0	0.045	0.029	28.124	0.020	0.020	0.000	0.000	0.000	0.000
145	X	147	VAL	0	0.025	-0.002	29.251	-0.018	-0.018	0.000	0.000	0.000	0.000
146	X	148	ARG	1	0.956	0.980	28.111	-0.240	-0.240	0.000	0.000	0.000	0.000
147	X	149	LYS	1	0.851	0.899	30.439	-0.202	-0.202	0.000	0.000	0.000	0.000
148	X	150	GLY	0	0.023	0.009	33.623	-0.010	-0.010	0.000	0.000	0.000	0.000
149	X	151	LYS	1	0.914	0.960	35.068	-0.130	-0.130	0.000	0.000	0.000	0.000
150	X	152	SER	0	0.015	0.010	32.212	0.010	0.010	0.000	0.000	0.000	0.000
151	X	153	TYR	0	-0.026	-0.005	33.174	-0.014	-0.014	0.000	0.000	0.000	0.000
152	X	154	ASP	-1	-0.761	-0.879	32.270	0.179	0.179	0.000	0.000	0.000	0.000
153	X	155	VAL	0	0.020	0.011	30.760	-0.006	-0.006	0.000	0.000	0.000	0.000
154	X	156	PRO	0	0.001	0.000	31.966	0.008	0.008	0.000	0.000	0.000	0.000
155	X	157	PRO	0	0.033	0.017	31.365	0.006	0.006	0.000	0.000	0.000	0.000
156	X	158	MET	0	-0.026	-0.002	32.838	0.004	0.004	0.000	0.000	0.000	0.000
157	X	159	GLU	-1	-0.903	-0.947	34.616	0.181	0.181	0.000	0.000	0.000	0.000
158	X	160	LYS	1	0.961	0.961	31.447	-0.243	-0.243	0.000	0.000	0.000	0.000
159	X	161	GLU	-1	-0.727	-0.853	30.489	0.248	0.248	0.000	0.000	0.000	0.000
160	X	162	PHE	0	-0.007	0.000	28.482	0.020	0.020	0.000	0.000	0.000	0.000
161	X	163	TYR	0	-0.055	-0.041	27.088	0.023	0.023	0.000	0.000	0.000	0.000
162	X	164	SER	0	0.041	0.028	25.646	0.023	0.023	0.000	0.000	0.000	0.000
163	X	165	ILE	0	-0.009	0.000	24.609	0.028	0.028	0.000	0.000	0.000	0.000
164	X	166	ILE	0	-0.022	-0.020	22.099	0.028	0.028	0.000	0.000	0.000	0.000
165	X	167	LYS	1	0.828	0.919	21.018	-0.487	-0.487	0.000	0.000	0.000	0.000
166	X	168	ASP	-1	-0.869	-0.945	20.054	0.528	0.528	0.000	0.000	0.000	0.000
167	X	169	ASP	-1	-0.828	-0.903	19.113	0.570	0.570	0.000	0.000	0.000	0.000
168	X	170	LEU	0	-0.059	-0.013	16.564	0.060	0.060	0.000	0.000	0.000	0.000
169	X	171	GLN	0	0.041	0.027	15.236	0.091	0.091	0.000	0.000	0.000	0.000
170	X	172	ASP	-1	-0.862	-0.928	14.905	0.753	0.753	0.000	0.000	0.000	0.000
171	X	173	LYS	1	0.701	0.816	13.114	-0.453	-0.453	0.000	0.000	0.000	0.000
172	X	174	TYR	0	-0.006	-0.009	10.777	0.077	0.077	0.000	0.000	0.000	0.000
173	X	175	VAL	0	-0.020	-0.001	10.090	0.341	0.341	0.000	0.000	0.000	0.000
174	X	176	MET	0	-0.068	-0.034	10.050	0.098	0.098	0.000	0.000	0.000	0.000
175	X	177	ALA	0	-0.033	-0.014	6.625	-0.032	-0.032	0.000	0.000	0.000	0.000
176	X	178	TYR	0	-0.064	-0.075	5.584	1.282	1.282	0.000	0.000	0.000	0.000
177	X	179	GLY	0	0.013	0.010	7.379	-0.113	-0.113	0.000	0.000	0.000	0.000
178	X	180	ASP	-1	-0.855	-0.915	8.412	1.235	1.235	0.000	0.000	0.000	0.000
179	X	181	LYS	1	0.915	0.950	11.961	-1.072	-1.072	0.000	0.000	0.000	0.000
180	X	182	PRO	0	-0.035	-0.003	14.475	0.051	0.051	0.000	0.000	0.000	0.000
181	X	183	PRO	0	-0.028	-0.011	14.650	-0.123	-0.123	0.000	0.000	0.000	0.000
182	X	184	SER	0	0.019	-0.001	17.876	-0.033	-0.033	0.000	0.000	0.000	0.000
183	X	185	GLU	-1	-0.825	-0.900	20.807	0.658	0.658	0.000	0.000	0.000	0.000
184	X	186	PHE	0	-0.002	-0.015	20.798	0.043	0.043	0.000	0.000	0.000	0.000
185	X	187	GLU	-1	-0.921	-0.947	23.543	0.276	0.276	0.000	0.000	0.000	0.000
186	X	188	MET	0	-0.071	-0.036	25.195	0.022	0.022	0.000	0.000	0.000	0.000
187	X	189	GLU	-1	-0.701	-0.803	27.688	0.228	0.228	0.000	0.000	0.000	0.000
188	X	190	VAL	0	-0.021	-0.032	30.046	-0.002	-0.002	0.000	0.000	0.000	0.000
189	X	191	LEU	0	-0.005	0.012	31.987	-0.013	-0.013	0.000	0.000	0.000	0.000
190	X	192	ILE	0	-0.016	-0.018	33.559	-0.017	-0.017	0.000	0.000	0.000	0.000
191	X	193	ALA	0	0.034	0.017	33.203	0.013	0.013	0.000	0.000	0.000	0.000
192	X	194	LYS	1	0.940	0.968	34.002	-0.145	-0.145	0.000	0.000	0.000	0.000
193	X	195	PRO	0	0.051	0.037	34.169	0.007	0.007	0.000	0.000	0.000	0.000
194	X	196	LYS	1	0.863	0.936	32.118	-0.149	-0.149	0.000	0.000	0.000	0.000
195	X	197	ARG	1	0.889	0.944	33.929	-0.093	-0.093	0.000	0.000	0.000	0.000
196	X	198	PHE	0	0.022	0.021	30.944	-0.008	-0.008	0.000	0.000	0.000	0.000
197	X	199	ARG	1	0.982	0.990	33.666	-0.088	-0.088	0.000	0.000	0.000	0.000
198	X	200	ILE	0	0.003	0.013	30.985	-0.003	-0.003	0.000	0.000	0.000	0.000
199	X	201	LYS	1	0.934	0.950	34.013	-0.121	-0.121	0.000	0.000	0.000	0.000
200	X	202	PRO	0	0.030	0.003	37.973	0.001	0.001	0.000	0.000	0.000	0.000
201	X	203	GLY	0	0.039	0.032	41.143	0.000	0.000	0.000	0.000	0.000	0.000
202	X	204	ILE	0	0.014	0.019	39.241	0.001	0.001	0.000	0.000	0.000	0.000
203	X	205	TYR	0	0.066	0.011	36.082	-0.004	-0.004	0.000	0.000	0.000	0.000
204	X	206	GLN	0	-0.050	-0.003	28.771	0.000	0.000	0.000	0.000	0.000	0.000
205	X	207	THR	0	-0.042	-0.044	33.435	-0.012	-0.012	0.000	0.000	0.000	0.000
206	X	208	ALA	0	-0.028	-0.008	28.732	0.012	0.012	0.000	0.000	0.000	0.000
207	X	209	TRP	0	0.049	0.008	29.674	-0.021	-0.021	0.000	0.000	0.000	0.000
208	X	210	HIS	0	-0.057	-0.020	29.309	0.012	0.012	0.000	0.000	0.000	0.000
209	X	211	LEU	0	0.014	0.000	27.864	-0.008	-0.008	0.000	0.000	0.000	0.000
210	X	212	VAL	0	-0.007	0.002	29.504	0.002	0.002	0.000	0.000	0.000	0.000
211	X	213	PHE	0	-0.012	-0.003	23.607	-0.012	-0.012	0.000	0.000	0.000	0.000
212	X	214	ARG	1	0.865	0.919	27.845	-0.235	-0.235	0.000	0.000	0.000	0.000
213	X	215	ALA	0	-0.017	-0.005	23.914	-0.001	-0.001	0.000	0.000	0.000	0.000
214	X	216	TYR	0	0.007	-0.011	25.121	0.005	0.005	0.000	0.000	0.000	0.000
215	X	217	GLY	0	0.022	0.004	22.621	0.002	0.002	0.000	0.000	0.000	0.000
216	X	218	ASN	0	-0.015	-0.024	16.680	0.098	0.098	0.000	0.000	0.000	0.000
217	X	219	ASP	-1	-0.755	-0.891	17.469	0.664	0.664	0.000	0.000	0.000	0.000
218	X	220	ASP	-1	-0.821	-0.898	11.116	2.058	2.058	0.000	0.000	0.000	0.000
219	X	221	LEU	0	0.012	0.014	13.621	0.088	0.088	0.000	0.000	0.000	0.000
220	X	222	LEU	0	-0.027	-0.019	15.748	-0.058	-0.058	0.000	0.000	0.000	0.000
221	X	223	LYS	1	0.798	0.913	9.632	-2.195	-2.195	0.000	0.000	0.000	0.000
222	X	224	VAL	0	0.028	0.017	11.107	-0.053	-0.053	0.000	0.000	0.000	0.000
223	X	225	GLY	0	0.066	0.025	13.427	-0.100	-0.100	0.000	0.000	0.000	0.000
224	X	226	TYR	0	-0.058	-0.046	16.038	-0.128	-0.128	0.000	0.000	0.000	0.000
225	X	227	GLU	-1	-0.778	-0.825	10.218	1.399	1.399	0.000	0.000	0.000	0.000
226	X	228	VAL	0	0.000	0.010	11.553	-0.117	-0.117	0.000	0.000	0.000	0.000
227	X	229	GLY	0	-0.017	0.003	14.765	-0.067	-0.067	0.000	0.000	0.000	0.000
228	X	230	PHE	0	0.037	0.013	18.010	0.055	0.055	0.000	0.000	0.000	0.000
229	X	231	GLY	0	0.039	0.022	20.687	-0.051	-0.051	0.000	0.000	0.000	0.000
230	X	232	GLU	-1	-0.723	-0.833	20.762	0.289	0.289	0.000	0.000	0.000	0.000
231	X	233	LYS	1	0.825	0.891	21.893	-0.248	-0.248	0.000	0.000	0.000	0.000
232	X	234	ASN	0	-0.003	0.008	18.184	-0.003	-0.003	0.000	0.000	0.000	0.000
233	X	235	SER	0	0.099	0.060	18.002	-0.013	-0.013	0.000	0.000	0.000	0.000
234	X	236	LEU	0	-0.074	-0.011	19.802	-0.039	-0.039	0.000	0.000	0.000	0.000
235	X	237	GLY	0	0.019	0.017	22.537	-0.018	-0.018	0.000	0.000	0.000	0.000
236	X	238	PHE	0	-0.072	-0.045	22.555	-0.012	-0.012	0.000	0.000	0.000	0.000
237	X	239	GLY	0	0.066	0.027	21.598	0.026	0.026	0.000	0.000	0.000	0.000
238	X	240	MET	0	-0.035	0.038	18.936	0.032	0.032	0.000	0.000	0.000	0.000
239	X	241	VAL	0	0.029	0.019	20.583	-0.034	-0.034	0.000	0.000	0.000	0.000
240	X	242	LYS	1	0.940	0.974	21.218	-0.174	-0.174	0.000	0.000	0.000	0.000
241	X	243	VAL	0	0.046	0.029	21.620	0.006	0.006	0.000	0.000	0.000	0.000
242	X	244	GLU	-1	-0.918	-0.939	24.249	0.164	0.164	0.000	0.000	0.000	0.000
243	X	245	GLY	0	-0.063	-0.052	27.800	-0.010	-0.010	0.000	0.000	0.000	0.000

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