FMO DATABASE

FMODB ID: ZVJGN

Calculation Name: 2VH1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VH1

Chain ID: A

ChEMBL ID:

UniProt ID: P06136

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

Apendix: None

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2143913.448877
FMO2-HF: Nuclear repulsion	2062137.540426
FMO2-HF: Total energy	-81775.90845
FMO2-MP2: Total energy	-82014.382864

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:58:SER)

Summations of interaction energy for fragment #1(A:58:SER)

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.
-13.061	-4.511	9.344	-8.5	-9.393	-0.029

Interaction energy analysis for fragmet #1(A:58:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.009

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	60	LEU	0	0.019	0.007	3.876	-0.749	1.200	-0.019	-1.073	-0.858	0.004
4	A	61	VAL	0	-0.045	-0.028	7.045	0.026	0.026	0.000	0.000	0.000	0.000
5	A	62	LEU	0	0.007	0.011	9.856	0.067	0.067	0.000	0.000	0.000	0.000
6	A	63	THR	0	-0.044	-0.045	13.076	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	64	GLY	0	0.056	0.031	16.074	0.009	0.009	0.000	0.000	0.000	0.000
8	A	65	GLU	-1	-0.912	-0.940	19.783	0.004	0.004	0.000	0.000	0.000	0.000
9	A	66	ARG	1	0.864	0.930	16.729	0.042	0.042	0.000	0.000	0.000	0.000
10	A	67	HIS	0	-0.009	-0.007	23.070	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	68	TYR	0	-0.046	-0.037	25.346	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	69	THR	0	-0.014	-0.020	18.887	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	70	ARG	1	0.800	0.880	20.156	0.010	0.010	0.000	0.000	0.000	0.000
14	A	71	ASN	0	0.036	-0.001	15.112	0.023	0.023	0.000	0.000	0.000	0.000
15	A	72	ASP	-1	-0.816	-0.910	14.994	-0.098	-0.098	0.000	0.000	0.000	0.000
16	A	73	ASP	-1	-0.728	-0.810	16.403	0.009	0.009	0.000	0.000	0.000	0.000
17	A	74	ILE	0	0.044	0.027	12.157	0.022	0.022	0.000	0.000	0.000	0.000
18	A	75	ARG	1	0.928	0.977	10.890	0.325	0.325	0.000	0.000	0.000	0.000
19	A	76	GLN	0	-0.004	-0.034	12.839	0.056	0.056	0.000	0.000	0.000	0.000
20	A	77	SER	0	-0.052	-0.032	14.927	0.022	0.022	0.000	0.000	0.000	0.000
21	A	78	ILE	0	-0.021	-0.011	8.548	0.035	0.035	0.000	0.000	0.000	0.000
22	A	79	LEU	0	0.007	-0.011	10.570	0.045	0.045	0.000	0.000	0.000	0.000
23	A	80	ALA	0	-0.041	0.000	13.045	0.008	0.008	0.000	0.000	0.000	0.000
24	A	81	LEU	0	-0.032	-0.009	12.756	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	82	GLY	0	-0.006	0.000	12.832	0.046	0.046	0.000	0.000	0.000	0.000
26	A	83	GLU	-1	-0.874	-0.928	11.608	0.128	0.128	0.000	0.000	0.000	0.000
27	A	84	PRO	0	0.005	0.017	8.527	0.167	0.167	0.000	0.000	0.000	0.000
28	A	85	GLY	0	-0.015	-0.006	5.107	-0.113	-0.113	0.000	0.000	0.000	0.000
29	A	86	THR	0	-0.006	-0.026	5.067	1.262	1.333	-0.001	0.000	-0.069	0.000
30	A	87	PHE	0	0.017	0.014	2.532	-0.091	0.611	1.642	-0.655	-1.689	-0.007
31	A	88	MET	0	-0.001	0.017	2.143	-3.486	-1.763	2.565	-1.756	-2.532	0.007
32	A	89	THR	0	-0.036	-0.039	4.921	-1.109	-1.042	-0.001	-0.004	-0.062	0.000
33	A	90	GLN	0	0.004	0.008	7.897	-0.364	-0.364	0.000	0.000	0.000	0.000
34	A	91	ASP	-1	-0.778	-0.880	10.422	0.488	0.488	0.000	0.000	0.000	0.000
35	A	92	VAL	0	-0.008	-0.004	11.888	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	93	ASN	0	0.005	-0.009	13.609	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	94	ILE	0	0.020	0.023	15.580	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	95	ILE	0	0.005	-0.005	9.966	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	96	GLN	0	-0.060	-0.050	14.211	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	97	THR	0	0.032	0.000	16.899	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	98	GLN	0	-0.017	-0.001	16.222	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	99	ILE	0	-0.040	-0.027	14.047	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	100	GLU	-1	-0.859	-0.933	18.360	0.121	0.121	0.000	0.000	0.000	0.000
44	A	101	GLN	0	-0.055	-0.026	21.451	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	102	ARG	1	0.873	0.949	18.536	-0.083	-0.083	0.000	0.000	0.000	0.000
46	A	103	LEU	0	-0.062	-0.019	18.512	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	104	PRO	0	0.064	0.031	22.913	0.002	0.002	0.000	0.000	0.000	0.000
48	A	105	TRP	0	-0.008	-0.021	22.237	0.000	0.000	0.000	0.000	0.000	0.000
49	A	106	ILE	0	-0.063	-0.036	20.751	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	107	LYS	1	0.789	0.870	24.085	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	108	GLN	0	-0.018	-0.013	22.318	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	109	VAL	0	-0.005	-0.010	17.890	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	110	SER	0	-0.055	-0.009	17.501	0.004	0.004	0.000	0.000	0.000	0.000
54	A	111	VAL	0	0.007	0.015	11.867	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	112	ARG	1	0.910	0.938	11.952	-0.261	-0.261	0.000	0.000	0.000	0.000
56	A	113	LYS	1	0.871	0.926	7.885	-1.358	-1.358	0.000	0.000	0.000	0.000
57	A	114	GLN	0	0.005	0.011	7.562	-0.190	-0.190	0.000	0.000	0.000	0.000
58	A	115	TRP	0	0.070	0.059	7.010	0.191	0.191	0.000	0.000	0.000	0.000
59	A	116	PRO	0	-0.023	-0.006	6.208	-0.088	-0.088	0.000	0.000	0.000	0.000
60	A	117	ASP	-1	-0.832	-0.944	2.169	-6.147	-3.649	3.178	-3.114	-2.563	-0.012
61	A	118	GLU	-1	-0.817	-0.900	2.489	-1.243	0.230	1.981	-1.897	-1.556	-0.021
62	A	119	LEU	0	0.023	0.008	5.125	0.062	0.129	-0.001	-0.001	-0.064	0.000
63	A	120	LYS	1	0.787	0.899	7.052	-0.499	-0.499	0.000	0.000	0.000	0.000
64	A	121	ILE	0	0.009	0.002	10.055	0.042	0.042	0.000	0.000	0.000	0.000
65	A	122	HIS	0	0.028	0.042	12.938	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	123	LEU	0	0.015	-0.008	16.359	0.012	0.012	0.000	0.000	0.000	0.000
67	A	124	VAL	0	0.003	-0.003	19.454	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	125	GLU	-1	-0.693	-0.802	23.248	0.019	0.019	0.000	0.000	0.000	0.000
69	A	126	TYR	0	0.006	0.010	25.513	0.000	0.000	0.000	0.000	0.000	0.000
70	A	127	VAL	0	0.004	-0.001	29.167	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	128	PRO	0	-0.052	-0.022	31.617	0.001	0.001	0.000	0.000	0.000	0.000
72	A	129	ILE	0	-0.028	-0.021	34.560	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	130	ALA	0	-0.010	-0.004	38.052	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	131	ARG	1	0.865	0.933	36.115	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	132	TRP	0	0.020	0.005	38.169	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	133	ASN	0	0.026	0.003	39.445	0.000	0.000	0.000	0.000	0.000	0.000
77	A	134	ASP	-1	-0.829	-0.913	40.521	0.016	0.016	0.000	0.000	0.000	0.000
78	A	135	GLN	0	-0.092	-0.027	36.096	0.000	0.000	0.000	0.000	0.000	0.000
79	A	136	HIS	0	0.016	0.018	34.777	0.002	0.002	0.000	0.000	0.000	0.000
80	A	137	MET	0	-0.069	-0.019	33.472	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	138	VAL	0	0.022	0.022	35.650	0.003	0.003	0.000	0.000	0.000	0.000
82	A	139	ASP	-1	-0.739	-0.845	32.733	0.039	0.039	0.000	0.000	0.000	0.000
83	A	140	ALA	0	0.024	0.014	35.411	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	141	GLU	-1	-0.805	-0.892	33.327	0.042	0.042	0.000	0.000	0.000	0.000
85	A	142	GLY	0	0.007	0.005	37.356	0.001	0.001	0.000	0.000	0.000	0.000
86	A	143	ASN	0	-0.072	-0.038	32.841	0.003	0.003	0.000	0.000	0.000	0.000
87	A	144	THR	0	-0.036	-0.032	34.550	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	145	PHE	0	0.022	0.010	29.796	0.003	0.003	0.000	0.000	0.000	0.000
89	A	146	SER	0	0.032	0.009	30.354	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	147	VAL	0	0.015	-0.005	27.559	0.002	0.002	0.000	0.000	0.000	0.000
91	A	148	PRO	0	0.001	0.014	26.736	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	149	PRO	0	0.069	0.028	30.020	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	150	GLU	-1	-0.848	-0.946	29.041	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	151	ARG	1	0.732	0.834	22.618	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	152	THR	0	0.031	0.007	29.888	0.001	0.001	0.000	0.000	0.000	0.000
96	A	153	SER	0	-0.054	-0.021	33.061	0.000	0.000	0.000	0.000	0.000	0.000
97	A	154	LYS	1	0.925	0.964	35.241	0.010	0.010	0.000	0.000	0.000	0.000
98	A	155	GLN	0	0.042	0.057	32.687	0.001	0.001	0.000	0.000	0.000	0.000
99	A	156	VAL	0	0.021	0.006	37.048	0.001	0.001	0.000	0.000	0.000	0.000
100	A	157	LEU	0	-0.001	0.000	36.109	0.001	0.001	0.000	0.000	0.000	0.000
101	A	158	PRO	0	0.013	0.026	40.796	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	159	MET	0	-0.003	0.008	41.953	0.001	0.001	0.000	0.000	0.000	0.000
103	A	160	LEU	0	-0.011	-0.008	42.591	0.000	0.000	0.000	0.000	0.000	0.000
104	A	161	TYR	0	-0.071	-0.071	43.563	0.001	0.001	0.000	0.000	0.000	0.000
105	A	162	GLY	0	0.018	0.005	45.363	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	163	PRO	0	-0.055	-0.013	45.578	0.000	0.000	0.000	0.000	0.000	0.000
107	A	164	GLU	-1	-0.806	-0.894	40.216	0.037	0.037	0.000	0.000	0.000	0.000
108	A	165	GLY	0	-0.015	0.002	41.284	0.000	0.000	0.000	0.000	0.000	0.000
109	A	166	SER	0	-0.087	-0.071	42.309	0.000	0.000	0.000	0.000	0.000	0.000
110	A	167	ALA	0	0.060	0.036	39.972	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	168	ASN	0	0.060	0.004	39.887	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	169	GLU	-1	-0.817	-0.859	42.441	0.024	0.024	0.000	0.000	0.000	0.000
113	A	170	VAL	0	-0.002	-0.018	44.858	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	171	LEU	0	0.009	0.018	40.128	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	172	GLN	0	0.024	0.012	42.991	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	173	GLY	0	0.016	0.017	46.664	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	174	TYR	0	-0.032	-0.031	44.851	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	175	ARG	1	0.812	0.892	40.330	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	176	GLU	-1	-0.902	-0.949	47.424	0.017	0.017	0.000	0.000	0.000	0.000
120	A	177	MET	0	-0.013	-0.015	51.004	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	178	GLY	0	0.017	0.010	49.480	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	179	GLN	0	-0.045	-0.033	47.452	0.000	0.000	0.000	0.000	0.000	0.000
123	A	180	MET	0	-0.051	-0.004	51.211	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	181	LEU	0	-0.012	-0.013	53.361	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	182	ALA	0	-0.017	-0.019	51.043	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	183	LYS	1	0.872	0.956	53.133	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	184	ASP	-1	-0.830	-0.929	55.926	0.008	0.008	0.000	0.000	0.000	0.000
128	A	185	ARG	1	0.883	0.955	55.341	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	186	PHE	0	-0.048	-0.023	54.705	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	187	THR	0	0.034	0.012	48.739	0.000	0.000	0.000	0.000	0.000	0.000
131	A	188	LEU	0	-0.015	-0.005	49.179	0.000	0.000	0.000	0.000	0.000	0.000
132	A	189	LYS	1	0.816	0.920	47.275	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	190	GLU	-1	-0.753	-0.864	46.730	0.009	0.009	0.000	0.000	0.000	0.000
134	A	191	ALA	0	-0.004	-0.006	47.601	0.000	0.000	0.000	0.000	0.000	0.000
135	A	192	ALA	0	0.014	0.012	47.777	0.001	0.001	0.000	0.000	0.000	0.000
136	A	193	MET	0	-0.008	0.025	48.557	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	194	THR	0	-0.023	-0.032	50.056	0.000	0.000	0.000	0.000	0.000	0.000
138	A	195	ALA	0	0.066	0.023	51.087	0.001	0.001	0.000	0.000	0.000	0.000
139	A	196	ARG	1	0.934	0.975	52.026	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	197	ARG	1	0.865	0.901	48.842	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	198	SER	0	-0.043	-0.047	54.537	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	199	TRP	0	0.031	0.013	48.807	0.000	0.000	0.000	0.000	0.000	0.000
143	A	200	GLN	0	-0.006	-0.008	53.664	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	201	LEU	0	0.000	0.006	51.688	0.001	0.001	0.000	0.000	0.000	0.000
145	A	202	THR	0	-0.074	-0.047	51.422	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	203	LEU	0	0.017	0.025	51.689	0.000	0.000	0.000	0.000	0.000	0.000
147	A	204	ASN	0	0.053	0.023	51.833	0.000	0.000	0.000	0.000	0.000	0.000
148	A	205	ASN	0	0.023	0.010	52.428	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	206	ASP	-1	-0.848	-0.915	53.707	0.007	0.007	0.000	0.000	0.000	0.000
150	A	207	ILE	0	-0.015	-0.004	55.405	0.000	0.000	0.000	0.000	0.000	0.000
151	A	208	LYS	1	0.816	0.897	52.457	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	209	LEU	0	0.008	0.009	56.510	0.000	0.000	0.000	0.000	0.000	0.000
153	A	210	ASN	0	0.017	0.000	57.134	0.001	0.001	0.000	0.000	0.000	0.000
154	A	211	LEU	0	0.021	0.009	56.225	0.000	0.000	0.000	0.000	0.000	0.000
155	A	212	GLY	0	0.027	0.020	58.915	0.000	0.000	0.000	0.000	0.000	0.000
156	A	213	ARG	1	0.913	0.954	57.857	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	214	GLY	0	0.023	0.018	59.471	0.000	0.000	0.000	0.000	0.000	0.000
158	A	215	ASP	-1	-0.808	-0.893	59.500	0.014	0.014	0.000	0.000	0.000	0.000
159	A	216	THR	0	-0.023	-0.022	55.797	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	217	MET	0	0.067	0.041	53.280	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	218	LYS	1	0.908	0.941	58.675	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	219	ARG	1	0.769	0.877	61.292	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	220	LEU	0	0.020	0.010	55.455	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	221	ALA	0	0.059	0.024	59.979	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	222	ARG	1	0.867	0.913	61.922	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	223	PHE	0	0.000	-0.007	59.086	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	224	VAL	0	-0.028	-0.019	59.174	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	225	GLU	-1	-0.950	-0.964	62.125	0.008	0.008	0.000	0.000	0.000	0.000
169	A	226	LEU	0	-0.006	-0.002	65.794	0.000	0.000	0.000	0.000	0.000	0.000
170	A	227	TYR	0	-0.037	-0.033	61.857	0.000	0.000	0.000	0.000	0.000	0.000
171	A	228	PRO	0	0.006	-0.006	64.487	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	229	VAL	0	0.042	0.021	66.397	0.000	0.000	0.000	0.000	0.000	0.000
173	A	230	LEU	0	0.007	0.010	66.509	0.000	0.000	0.000	0.000	0.000	0.000
174	A	231	GLN	0	-0.010	0.009	62.866	0.000	0.000	0.000	0.000	0.000	0.000
175	A	232	GLN	0	0.025	0.009	66.440	0.000	0.000	0.000	0.000	0.000	0.000
176	A	233	GLN	0	-0.041	-0.016	69.464	0.000	0.000	0.000	0.000	0.000	0.000
177	A	234	ALA	0	0.014	0.000	67.150	0.000	0.000	0.000	0.000	0.000	0.000
178	A	235	GLN	0	-0.052	-0.032	65.862	0.000	0.000	0.000	0.000	0.000	0.000
179	A	236	THR	0	-0.031	-0.017	68.608	0.000	0.000	0.000	0.000	0.000	0.000
180	A	237	ASP	-1	-0.845	-0.894	71.863	0.003	0.003	0.000	0.000	0.000	0.000
181	A	238	GLY	0	-0.003	0.016	69.477	0.000	0.000	0.000	0.000	0.000	0.000
182	A	239	LYS	1	0.752	0.857	67.117	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	240	ARG	1	0.889	0.950	58.744	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	241	ILE	0	0.034	0.015	62.519	0.000	0.000	0.000	0.000	0.000	0.000
185	A	242	SER	0	-0.054	-0.030	60.330	0.000	0.000	0.000	0.000	0.000	0.000
186	A	243	TYR	0	-0.038	-0.032	59.706	0.001	0.001	0.000	0.000	0.000	0.000
187	A	244	VAL	0	0.023	0.009	61.210	0.000	0.000	0.000	0.000	0.000	0.000
188	A	245	ASP	-1	-0.777	-0.837	61.514	0.011	0.011	0.000	0.000	0.000	0.000
189	A	246	LEU	0	0.029	0.006	61.797	0.000	0.000	0.000	0.000	0.000	0.000
190	A	247	ARG	1	0.826	0.894	61.297	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	248	TYR	0	-0.035	-0.019	63.084	0.001	0.001	0.000	0.000	0.000	0.000
192	A	249	ASP	-1	-0.739	-0.843	66.495	0.011	0.011	0.000	0.000	0.000	0.000
193	A	250	SER	0	-0.070	-0.040	69.074	0.000	0.000	0.000	0.000	0.000	0.000
194	A	251	GLY	0	0.038	0.019	70.676	0.000	0.000	0.000	0.000	0.000	0.000
195	A	252	ALA	0	-0.025	-0.004	67.528	0.000	0.000	0.000	0.000	0.000	0.000
196	A	253	ALA	0	-0.008	0.002	66.952	0.000	0.000	0.000	0.000	0.000	0.000
197	A	254	VAL	0	0.010	-0.006	65.998	0.000	0.000	0.000	0.000	0.000	0.000
198	A	255	GLY	0	0.011	0.016	65.268	0.000	0.000	0.000	0.000	0.000	0.000
199	A	256	TRP	0	0.046	0.016	64.756	0.000	0.000	0.000	0.000	0.000	0.000
200	A	257	ALA	0	-0.031	-0.012	62.909	0.000	0.000	0.000	0.000	0.000	0.000
201	A	258	PRO	0	0.061	0.015	64.623	0.000	0.000	0.000	0.000	0.000	0.000
202	A	259	LEU	0	-0.027	0.000	62.657	0.000	0.000	0.000	0.000	0.000	0.000
203	A	260	PRO	0	0.028	0.017	58.659	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:58:SER)