FMO DATABASE

FMODB ID: J39R9

Calculation Name: 4LJL-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LJL

Chain ID: B

ChEMBL ID:

UniProt ID: O25100

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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2696801.189574
FMO2-HF: Nuclear repulsion	2611669.651022
FMO2-HF: Total energy	-85131.538552
FMO2-MP2: Total energy	-85380.940858

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:5:MET)

Summations of interaction energy for fragment #1(B:5:MET)

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.
-14.632	-5.816	10.455	-5.962	-13.305	-0.011

Interaction energy analysis for fragmet #1(B:5:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.011

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	7	SER	0	-0.051	-0.055	2.723	-4.392	-1.823	0.702	-1.512	-1.758	-0.009
4	B	8	HIS	0	-0.036	-0.025	4.530	0.682	0.921	-0.001	-0.011	-0.227	0.000
5	B	9	PHE	0	0.006	0.004	7.452	0.217	0.217	0.000	0.000	0.000	0.000
6	B	10	GLN	0	0.008	0.015	9.695	-0.022	-0.022	0.000	0.000	0.000	0.000
7	B	11	TYR	0	-0.077	-0.060	10.930	0.020	0.020	0.000	0.000	0.000	0.000
8	B	12	SER	0	0.027	0.011	14.635	0.005	0.005	0.000	0.000	0.000	0.000
9	B	13	THR	0	0.010	-0.008	17.621	-0.004	-0.004	0.000	0.000	0.000	0.000
10	B	14	LEU	0	-0.035	-0.023	20.218	-0.001	-0.001	0.000	0.000	0.000	0.000
11	B	15	GLU	-1	-0.953	-0.971	21.868	-0.024	-0.024	0.000	0.000	0.000	0.000
12	B	16	ASN	0	0.011	0.003	25.563	0.005	0.005	0.000	0.000	0.000	0.000
13	B	17	ILE	0	-0.001	0.000	24.695	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	18	PRO	0	0.027	0.006	24.346	0.002	0.002	0.000	0.000	0.000	0.000
15	B	19	LYS	1	1.045	1.020	27.520	-0.006	-0.006	0.000	0.000	0.000	0.000
16	B	20	ALA	0	-0.032	0.000	27.670	0.001	0.001	0.000	0.000	0.000	0.000
17	B	21	PHE	0	-0.018	-0.028	22.534	0.003	0.003	0.000	0.000	0.000	0.000
18	B	22	ASP	-1	-0.864	-0.936	28.137	0.010	0.010	0.000	0.000	0.000	0.000
19	B	23	ILE	0	-0.027	-0.004	29.986	0.001	0.001	0.000	0.000	0.000	0.000
20	B	24	LEU	0	-0.081	-0.033	25.680	0.002	0.002	0.000	0.000	0.000	0.000
21	B	25	LYS	1	0.852	0.909	29.739	-0.030	-0.030	0.000	0.000	0.000	0.000
22	B	26	ASP	-1	-0.863	-0.917	26.529	0.027	0.027	0.000	0.000	0.000	0.000
23	B	27	PRO	0	0.076	0.050	26.014	0.001	0.001	0.000	0.000	0.000	0.000
24	B	28	PRO	0	-0.011	0.001	22.471	0.001	0.001	0.000	0.000	0.000	0.000
25	B	29	LYS	1	0.923	0.945	24.280	-0.017	-0.017	0.000	0.000	0.000	0.000
26	B	30	LYS	1	0.877	0.953	20.615	0.031	0.031	0.000	0.000	0.000	0.000
27	B	31	LEU	0	-0.001	0.005	19.846	0.003	0.003	0.000	0.000	0.000	0.000
28	B	32	TYR	0	0.004	0.009	15.784	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	33	CYS	0	-0.023	-0.016	16.182	0.013	0.013	0.000	0.000	0.000	0.000
30	B	34	VAL	0	0.043	0.017	11.320	-0.026	-0.026	0.000	0.000	0.000	0.000
31	B	35	GLY	0	0.084	0.049	14.823	0.030	0.030	0.000	0.000	0.000	0.000
32	B	36	ASP	-1	-0.819	-0.894	16.807	-0.018	-0.018	0.000	0.000	0.000	0.000
33	B	37	THR	0	0.046	0.002	20.543	0.009	0.009	0.000	0.000	0.000	0.000
34	B	38	LYS	1	0.901	0.936	22.159	0.014	0.014	0.000	0.000	0.000	0.000
35	B	39	LEU	0	-0.040	-0.009	20.053	0.004	0.004	0.000	0.000	0.000	0.000
36	B	40	LEU	0	-0.009	-0.011	21.639	0.005	0.005	0.000	0.000	0.000	0.000
37	B	41	ASP	-1	-0.881	-0.933	25.092	0.001	0.001	0.000	0.000	0.000	0.000
38	B	42	THR	0	-0.108	-0.058	26.211	0.001	0.001	0.000	0.000	0.000	0.000
39	B	43	PRO	0	0.023	0.013	29.019	0.001	0.001	0.000	0.000	0.000	0.000
40	B	44	LEU	0	0.033	0.028	29.819	0.000	0.000	0.000	0.000	0.000	0.000
41	B	45	LYS	1	0.770	0.893	25.074	-0.018	-0.018	0.000	0.000	0.000	0.000
42	B	46	VAL	0	0.029	0.001	25.665	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	47	ALA	0	-0.009	0.010	23.143	0.008	0.008	0.000	0.000	0.000	0.000
44	B	48	ILE	0	-0.014	0.002	21.713	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	49	ILE	0	-0.002	0.010	19.322	0.015	0.015	0.000	0.000	0.000	0.000
46	B	50	GLY	0	0.003	-0.024	19.882	-0.013	-0.013	0.000	0.000	0.000	0.000
47	B	51	THR	0	-0.046	-0.034	19.584	0.016	0.016	0.000	0.000	0.000	0.000
48	B	52	ARG	1	0.946	0.959	13.653	-0.145	-0.145	0.000	0.000	0.000	0.000
49	B	53	ARG	1	0.909	0.951	17.151	-0.061	-0.061	0.000	0.000	0.000	0.000
50	B	54	PRO	0	0.011	0.025	18.799	-0.010	-0.010	0.000	0.000	0.000	0.000
51	B	55	THR	0	0.044	0.024	21.825	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	56	PRO	0	0.037	-0.002	23.599	0.005	0.005	0.000	0.000	0.000	0.000
53	B	57	TYR	0	-0.025	-0.008	24.610	0.001	0.001	0.000	0.000	0.000	0.000
54	B	58	SER	0	0.063	0.005	24.393	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	59	LYS	1	0.831	0.932	16.777	-0.113	-0.113	0.000	0.000	0.000	0.000
56	B	60	GLN	0	0.020	0.008	22.572	0.003	0.003	0.000	0.000	0.000	0.000
57	B	61	HIS	0	0.046	0.018	25.423	0.000	0.000	0.000	0.000	0.000	0.000
58	B	62	THR	0	-0.034	-0.029	21.042	0.000	0.000	0.000	0.000	0.000	0.000
59	B	63	ILE	0	-0.032	-0.017	20.958	0.003	0.003	0.000	0.000	0.000	0.000
60	B	64	THR	0	-0.050	-0.021	23.044	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	65	LEU	0	-0.005	-0.007	26.230	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	66	ALA	0	0.015	0.009	21.896	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	67	ARG	1	0.896	0.932	23.761	-0.041	-0.041	0.000	0.000	0.000	0.000
64	B	68	GLU	-1	-0.808	-0.885	24.798	0.022	0.022	0.000	0.000	0.000	0.000
65	B	69	LEU	0	-0.009	-0.003	26.769	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	70	ALA	0	0.009	0.010	23.861	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	71	LYS	1	0.755	0.864	25.893	-0.028	-0.028	0.000	0.000	0.000	0.000
68	B	72	ASN	0	-0.036	-0.030	28.335	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	73	GLY	0	-0.003	0.011	29.107	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	74	ALA	0	-0.008	0.015	27.847	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	75	VAL	0	-0.033	-0.023	22.452	0.002	0.002	0.000	0.000	0.000	0.000
72	B	76	ILE	0	-0.017	0.002	20.090	0.000	0.000	0.000	0.000	0.000	0.000
73	B	77	VAL	0	0.008	0.024	20.266	0.012	0.012	0.000	0.000	0.000	0.000
74	B	78	SER	0	0.000	-0.028	16.977	0.011	0.011	0.000	0.000	0.000	0.000
75	B	79	GLY	0	0.037	0.021	15.517	-0.014	-0.014	0.000	0.000	0.000	0.000
76	B	80	GLY	0	0.084	0.050	12.480	0.009	0.009	0.000	0.000	0.000	0.000
77	B	81	ALA	0	-0.031	-0.023	11.402	0.123	0.123	0.000	0.000	0.000	0.000
78	B	82	LEU	0	0.008	-0.011	10.073	0.015	0.015	0.000	0.000	0.000	0.000
79	B	83	GLY	0	0.008	0.009	13.410	-0.041	-0.041	0.000	0.000	0.000	0.000
80	B	84	VAL	0	0.010	0.000	16.597	0.015	0.015	0.000	0.000	0.000	0.000
81	B	85	ASP	-1	-0.813	-0.913	15.683	0.148	0.148	0.000	0.000	0.000	0.000
82	B	86	ILE	0	-0.029	-0.007	11.050	-0.008	-0.008	0.000	0.000	0.000	0.000
83	B	87	ILE	0	-0.024	0.001	14.431	-0.014	-0.014	0.000	0.000	0.000	0.000
84	B	88	ALA	0	0.042	0.023	17.295	-0.018	-0.018	0.000	0.000	0.000	0.000
85	B	89	GLN	0	-0.002	-0.031	14.801	0.017	0.017	0.000	0.000	0.000	0.000
86	B	90	GLU	-1	-0.827	-0.909	14.723	0.145	0.145	0.000	0.000	0.000	0.000
87	B	91	ASN	0	-0.108	-0.069	16.111	-0.036	-0.036	0.000	0.000	0.000	0.000
88	B	92	ALA	0	0.034	0.013	19.135	-0.017	-0.017	0.000	0.000	0.000	0.000
89	B	93	LEU	0	-0.011	0.022	14.320	-0.011	-0.011	0.000	0.000	0.000	0.000
90	B	94	PRO	0	0.008	-0.004	18.924	-0.010	-0.010	0.000	0.000	0.000	0.000
91	B	95	LYS	1	0.940	0.981	20.125	-0.023	-0.023	0.000	0.000	0.000	0.000
92	B	96	THR	0	-0.003	-0.012	16.834	0.013	0.013	0.000	0.000	0.000	0.000
93	B	97	ILE	0	0.032	0.009	17.856	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	98	MET	0	-0.038	0.004	9.532	0.021	0.021	0.000	0.000	0.000	0.000
95	B	99	LEU	0	0.001	-0.006	15.463	-0.034	-0.034	0.000	0.000	0.000	0.000
96	B	100	SER	0	0.041	0.000	10.748	0.042	0.042	0.000	0.000	0.000	0.000
97	B	101	PRO	0	-0.053	-0.021	10.059	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	102	CYS	0	-0.026	-0.007	7.993	0.005	0.005	0.000	0.000	0.000	0.000
99	B	103	SER	0	-0.003	0.006	9.523	0.070	0.070	0.000	0.000	0.000	0.000
100	B	104	LEU	0	0.035	0.018	8.987	-0.162	-0.162	0.000	0.000	0.000	0.000
101	B	105	ASP	-1	-0.714	-0.791	8.263	-0.447	-0.447	0.000	0.000	0.000	0.000
102	B	106	PHE	0	-0.038	-0.011	3.348	-1.137	-0.492	0.009	-0.177	-0.477	0.000
103	B	107	ILE	0	-0.009	0.006	2.486	-1.004	0.957	2.830	-1.137	-3.654	0.000
104	B	108	TYR	0	-0.016	-0.001	3.167	-1.503	-0.199	0.090	-0.691	-0.702	-0.006
105	B	109	PRO	0	-0.011	-0.009	5.879	-0.072	-0.072	0.000	0.000	0.000	0.000
106	B	110	THR	0	0.080	0.007	2.439	-1.975	-1.853	3.936	-1.023	-3.035	0.007
107	B	111	ASN	0	0.001	-0.005	3.775	-0.497	0.178	0.056	-0.173	-0.558	-0.002
108	B	112	ASN	0	-0.016	-0.007	6.103	-0.317	-0.317	0.000	0.000	0.000	0.000
109	B	113	HIS	0	-0.015	-0.004	2.885	-3.313	-2.331	2.834	-1.152	-2.663	-0.001
110	B	114	LYS	1	0.927	0.979	4.885	-0.289	-0.168	0.001	-0.068	-0.054	0.000
111	B	115	VAL	0	0.138	0.070	7.766	-0.033	-0.033	0.000	0.000	0.000	0.000
112	B	116	ILE	0	-0.007	-0.006	6.530	-0.099	-0.099	0.000	0.000	0.000	0.000
113	B	117	GLN	0	-0.016	-0.024	5.864	0.083	0.183	-0.001	-0.003	-0.095	0.000
114	B	118	GLU	-1	-0.907	-0.948	8.817	0.043	0.043	0.000	0.000	0.000	0.000
115	B	119	ILE	0	-0.009	-0.014	11.804	-0.076	-0.076	0.000	0.000	0.000	0.000
116	B	120	ALA	0	-0.039	-0.014	10.399	-0.058	-0.058	0.000	0.000	0.000	0.000
117	B	121	GLN	0	-0.052	-0.018	11.245	-0.071	-0.071	0.000	0.000	0.000	0.000
118	B	122	ASN	0	-0.058	-0.035	14.705	-0.039	-0.039	0.000	0.000	0.000	0.000
119	B	123	GLY	0	0.011	0.017	16.241	-0.004	-0.004	0.000	0.000	0.000	0.000
120	B	124	LEU	0	-0.058	-0.017	16.518	-0.022	-0.022	0.000	0.000	0.000	0.000
121	B	125	ILE	0	-0.028	-0.004	10.259	0.027	0.027	0.000	0.000	0.000	0.000
122	B	126	LEU	0	0.024	0.013	14.340	-0.033	-0.033	0.000	0.000	0.000	0.000
123	B	127	SER	0	-0.004	-0.027	13.000	0.020	0.020	0.000	0.000	0.000	0.000
124	B	128	GLU	-1	-0.781	-0.859	15.730	0.014	0.014	0.000	0.000	0.000	0.000
125	B	129	TYR	0	-0.037	-0.030	13.137	0.022	0.022	0.000	0.000	0.000	0.000
126	B	130	GLU	-1	-0.813	-0.901	14.069	-0.075	-0.075	0.000	0.000	0.000	0.000
127	B	131	LYS	1	0.879	0.936	11.614	-0.042	-0.042	0.000	0.000	0.000	0.000
128	B	132	ASP	-1	-0.890	-0.957	10.028	0.162	0.162	0.000	0.000	0.000	0.000
129	B	133	PHE	0	-0.055	-0.019	10.331	0.102	0.102	0.000	0.000	0.000	0.000
130	B	134	MET	0	0.036	0.009	4.288	-0.236	-0.138	-0.001	-0.015	-0.082	0.000
131	B	135	PRO	0	-0.027	0.006	7.210	0.015	0.015	0.000	0.000	0.000	0.000
132	B	136	ILE	0	0.044	0.013	10.161	0.047	0.047	0.000	0.000	0.000	0.000
133	B	137	LYS	1	0.944	0.962	13.405	-0.086	-0.086	0.000	0.000	0.000	0.000
134	B	138	GLY	0	0.026	0.009	16.635	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	139	SER	0	0.058	0.022	12.797	0.007	0.007	0.000	0.000	0.000	0.000
136	B	140	PHE	0	-0.033	-0.019	10.776	-0.006	-0.006	0.000	0.000	0.000	0.000
137	B	141	LEU	0	-0.017	-0.010	15.784	0.001	0.001	0.000	0.000	0.000	0.000
138	B	142	ALA	0	0.024	0.017	18.456	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	143	ARG	1	0.865	0.927	13.314	-0.117	-0.117	0.000	0.000	0.000	0.000
140	B	144	ASN	0	-0.028	-0.017	18.282	0.008	0.008	0.000	0.000	0.000	0.000
141	B	145	ARG	1	0.738	0.822	20.280	-0.023	-0.023	0.000	0.000	0.000	0.000
142	B	146	LEU	0	-0.012	0.009	19.047	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	147	VAL	0	0.018	0.008	18.770	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	148	ILE	0	-0.033	-0.006	21.580	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	149	ALA	0	0.003	0.003	25.070	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	150	LEU	0	-0.010	-0.006	21.794	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	151	SER	0	0.004	-0.007	24.317	0.000	0.000	0.000	0.000	0.000	0.000
148	B	152	ASP	-1	-0.784	-0.861	26.841	0.023	0.023	0.000	0.000	0.000	0.000
149	B	153	VAL	0	-0.002	-0.003	29.192	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	154	VAL	0	-0.030	-0.023	25.733	0.005	0.005	0.000	0.000	0.000	0.000
151	B	155	ILE	0	0.026	0.016	26.102	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	156	ILE	0	-0.025	-0.025	24.626	0.008	0.008	0.000	0.000	0.000	0.000
153	B	157	PRO	0	0.004	0.000	23.828	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	158	GLN	0	0.085	0.054	24.478	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	159	ALA	0	-0.004	-0.007	24.165	0.010	0.010	0.000	0.000	0.000	0.000
156	B	160	ASP	-1	-0.812	-0.868	23.851	0.066	0.066	0.000	0.000	0.000	0.000
157	B	161	LEU	0	0.089	0.046	26.653	0.002	0.002	0.000	0.000	0.000	0.000
158	B	162	LYS	1	0.898	0.937	27.084	-0.048	-0.048	0.000	0.000	0.000	0.000
159	B	163	SER	0	0.011	0.009	22.735	0.004	0.004	0.000	0.000	0.000	0.000
160	B	164	GLY	0	0.040	0.006	20.810	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	165	SER	0	0.064	0.051	21.821	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	166	MET	0	0.052	0.055	23.500	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	167	SER	0	-0.091	-0.051	23.678	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	168	SER	0	-0.022	-0.031	22.810	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	169	ALA	0	0.088	0.043	25.195	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	170	ARG	1	0.952	0.986	27.840	-0.049	-0.049	0.000	0.000	0.000	0.000
167	B	171	LEU	0	-0.043	-0.019	24.918	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	172	ALA	0	0.038	0.013	28.280	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	173	GLN	0	-0.005	-0.001	29.831	-0.004	-0.004	0.000	0.000	0.000	0.000
170	B	174	LYS	1	0.888	0.955	30.868	-0.031	-0.031	0.000	0.000	0.000	0.000
171	B	175	TYR	0	-0.033	-0.024	28.046	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	176	GLN	0	-0.015	-0.013	32.589	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	177	LYS	1	0.830	0.924	29.190	-0.030	-0.030	0.000	0.000	0.000	0.000
174	B	178	PRO	0	0.010	0.002	32.298	0.002	0.002	0.000	0.000	0.000	0.000
175	B	179	LEU	0	0.001	0.014	28.968	0.003	0.003	0.000	0.000	0.000	0.000
176	B	180	PHE	0	0.003	-0.003	30.551	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	181	VAL	0	-0.003	0.003	29.589	0.005	0.005	0.000	0.000	0.000	0.000
178	B	182	LEU	0	-0.012	0.008	27.319	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	183	PRO	0	0.030	0.021	31.218	0.000	0.000	0.000	0.000	0.000	0.000
180	B	184	GLN	0	-0.043	-0.023	28.017	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	185	ARG	1	0.884	0.935	32.601	-0.030	-0.030	0.000	0.000	0.000	0.000
182	B	186	LEU	0	0.060	0.028	33.782	0.002	0.002	0.000	0.000	0.000	0.000
183	B	187	ASN	0	-0.061	-0.048	33.001	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	188	GLU	-1	-0.858	-0.902	29.564	0.036	0.036	0.000	0.000	0.000	0.000
185	B	189	SER	0	-0.022	-0.047	28.370	0.008	0.008	0.000	0.000	0.000	0.000
186	B	190	ASP	-1	-0.741	-0.865	29.657	0.036	0.036	0.000	0.000	0.000	0.000
187	B	191	GLY	0	-0.029	-0.017	28.919	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	192	THR	0	0.032	0.019	28.256	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	193	ASN	0	-0.021	-0.024	30.894	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	194	GLU	-1	-0.840	-0.913	33.282	0.035	0.035	0.000	0.000	0.000	0.000
191	B	195	LEU	0	-0.043	-0.030	29.675	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	196	LEU	0	-0.023	-0.006	34.197	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	197	GLU	-1	-0.942	-0.971	36.873	0.027	0.027	0.000	0.000	0.000	0.000
194	B	198	LYS	1	0.793	0.892	36.051	-0.034	-0.034	0.000	0.000	0.000	0.000
195	B	199	GLY	0	0.012	0.016	39.175	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	200	GLN	0	-0.035	-0.006	34.552	0.002	0.002	0.000	0.000	0.000	0.000
197	B	201	ALA	0	-0.028	-0.021	32.692	0.002	0.002	0.000	0.000	0.000	0.000
198	B	202	GLN	0	0.011	0.014	34.659	-0.003	-0.003	0.000	0.000	0.000	0.000
199	B	203	GLY	0	0.034	0.017	34.335	0.003	0.003	0.000	0.000	0.000	0.000
200	B	204	ILE	0	-0.026	-0.018	30.313	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	205	PHE	0	0.003	-0.023	34.473	0.001	0.001	0.000	0.000	0.000	0.000
202	B	206	ASN	0	-0.007	0.006	36.709	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	207	ILE	0	0.044	0.020	30.650	0.000	0.000	0.000	0.000	0.000	0.000
204	B	208	GLN	0	0.059	0.032	33.688	0.001	0.001	0.000	0.000	0.000	0.000
205	B	209	ASN	0	0.013	-0.005	35.473	0.000	0.000	0.000	0.000	0.000	0.000
206	B	210	PHE	0	0.016	0.026	30.282	0.000	0.000	0.000	0.000	0.000	0.000
207	B	211	ILE	0	0.015	0.012	30.506	0.000	0.000	0.000	0.000	0.000	0.000
208	B	212	ASN	0	0.015	-0.033	33.750	0.001	0.001	0.000	0.000	0.000	0.000
209	B	213	THR	0	-0.068	-0.020	37.107	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	214	LEU	0	0.037	0.023	31.125	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	215	LEU	0	-0.040	-0.034	31.897	0.000	0.000	0.000	0.000	0.000	0.000
212	B	216	LYS	1	0.832	0.895	35.620	-0.016	-0.016	0.000	0.000	0.000	0.000
213	B	217	ASP	-1	-0.912	-0.948	37.423	0.018	0.018	0.000	0.000	0.000	0.000
214	B	218	TYR	0	-0.103	-0.068	33.803	0.000	0.000	0.000	0.000	0.000	0.000
215	B	219	HIS	0	-0.050	-0.019	36.832	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	220	LEU	0	-0.020	0.001	32.016	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	221	LYS	1	0.931	0.958	36.603	-0.008	-0.008	0.000	0.000	0.000	0.000
218	B	222	GLU	-1	-0.764	-0.856	36.008	0.015	0.015	0.000	0.000	0.000	0.000
219	B	223	MET	0	-0.052	0.007	32.943	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:MET)