FMO DATABASE

FMODB ID: 6YMRZ

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2140147.996696
FMO2-HF: Nuclear repulsion	2058372.795633
FMO2-HF: Total energy	-81775.201064
FMO2-MP2: Total energy	-82013.694921

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.
-7.075	-0.84	7.426	-5.835	-7.825	-0.018

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 : -0.010 / 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	0.022	0.011	3.794	-0.532	1.637	-0.031	-1.147	-0.991	0.004
4	A	61	VAL	0	-0.040	-0.022	6.860	-0.034	-0.034	0.000	0.000	0.000	0.000
5	A	62	LEU	0	0.008	0.008	9.659	0.084	0.084	0.000	0.000	0.000	0.000
6	A	63	THR	0	-0.040	-0.043	12.947	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	64	GLY	0	0.038	0.019	16.082	0.014	0.014	0.000	0.000	0.000	0.000
8	A	65	GLU	-1	-0.903	-0.941	19.686	0.008	0.008	0.000	0.000	0.000	0.000
9	A	66	ARG	1	0.873	0.949	16.263	0.042	0.042	0.000	0.000	0.000	0.000
10	A	67	HIS	0	-0.027	-0.018	22.508	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	68	TYR	0	-0.034	-0.041	24.839	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	69	THR	0	-0.045	-0.039	18.317	0.001	0.001	0.000	0.000	0.000	0.000
13	A	70	ARG	1	0.825	0.896	19.759	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	71	ASN	0	0.036	-0.011	14.907	0.029	0.029	0.000	0.000	0.000	0.000
15	A	72	ASP	-1	-0.823	-0.911	15.001	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	73	ASP	-1	-0.715	-0.790	16.047	0.042	0.042	0.000	0.000	0.000	0.000
17	A	74	ILE	0	0.029	0.007	11.789	0.030	0.030	0.000	0.000	0.000	0.000
18	A	75	ARG	1	0.914	0.966	9.770	0.354	0.354	0.000	0.000	0.000	0.000
19	A	76	GLN	0	-0.014	-0.045	12.443	0.078	0.078	0.000	0.000	0.000	0.000
20	A	77	SER	0	-0.063	-0.027	14.354	0.025	0.025	0.000	0.000	0.000	0.000
21	A	78	ILE	0	0.006	-0.007	8.020	0.043	0.043	0.000	0.000	0.000	0.000
22	A	79	LEU	0	-0.005	-0.005	10.202	0.064	0.064	0.000	0.000	0.000	0.000
23	A	80	ALA	0	-0.020	0.011	12.511	0.004	0.004	0.000	0.000	0.000	0.000
24	A	81	LEU	0	-0.055	-0.025	12.415	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	82	GLY	0	-0.008	0.003	12.582	0.049	0.049	0.000	0.000	0.000	0.000
26	A	83	GLU	-1	-0.879	-0.927	11.413	0.209	0.209	0.000	0.000	0.000	0.000
27	A	84	PRO	0	-0.009	0.004	8.046	0.265	0.265	0.000	0.000	0.000	0.000
28	A	85	GLY	0	-0.008	-0.014	5.151	-0.212	-0.212	0.000	0.000	0.000	0.000
29	A	86	THR	0	0.010	0.005	5.496	0.797	0.856	-0.001	0.000	-0.058	0.000
30	A	87	PHE	0	0.018	0.010	2.503	-0.065	0.181	2.680	-0.806	-2.120	-0.009
31	A	88	MET	0	0.006	0.018	2.075	-3.044	-1.968	3.285	-1.904	-2.456	0.002
32	A	89	THR	0	-0.082	-0.057	4.990	-1.201	-1.152	-0.001	-0.002	-0.045	0.000
33	A	90	GLN	0	0.028	0.026	8.056	-0.447	-0.447	0.000	0.000	0.000	0.000
34	A	91	ASP	-1	-0.783	-0.884	10.491	0.559	0.559	0.000	0.000	0.000	0.000
35	A	92	VAL	0	0.002	-0.012	11.326	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	93	ASN	0	-0.015	-0.015	13.467	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	94	ILE	0	0.025	0.024	15.525	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	95	ILE	0	-0.011	-0.014	10.045	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	96	GLN	0	-0.093	-0.054	14.326	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	97	THR	0	0.032	0.017	17.036	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	98	GLN	0	-0.011	-0.009	16.133	-0.056	-0.056	0.000	0.000	0.000	0.000
42	A	99	ILE	0	-0.033	-0.033	13.708	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	100	GLU	-1	-0.874	-0.923	18.048	0.162	0.162	0.000	0.000	0.000	0.000
44	A	101	GLN	0	-0.037	-0.024	21.317	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	102	ARG	1	0.874	0.952	17.942	-0.147	-0.147	0.000	0.000	0.000	0.000
46	A	103	LEU	0	-0.061	-0.029	18.035	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	104	PRO	0	0.082	0.050	22.423	0.003	0.003	0.000	0.000	0.000	0.000
48	A	105	TRP	0	-0.020	-0.026	21.656	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	106	ILE	0	-0.073	-0.045	20.414	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	107	LYS	1	0.820	0.900	23.619	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	108	GLN	0	-0.003	-0.004	22.082	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	109	VAL	0	0.015	0.006	17.131	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	110	SER	0	-0.068	-0.017	17.276	0.016	0.016	0.000	0.000	0.000	0.000
54	A	111	VAL	0	0.038	0.006	11.913	0.002	0.002	0.000	0.000	0.000	0.000
55	A	112	ARG	1	0.919	0.949	11.907	-0.319	-0.319	0.000	0.000	0.000	0.000
56	A	113	LYS	1	0.873	0.926	7.941	-1.477	-1.477	0.000	0.000	0.000	0.000
57	A	114	GLN	0	0.022	0.007	7.724	-0.200	-0.200	0.000	0.000	0.000	0.000
58	A	115	TRP	0	0.025	0.055	7.266	0.239	0.239	0.000	0.000	0.000	0.000
59	A	116	PRO	0	-0.018	-0.017	6.664	-0.108	-0.108	0.000	0.000	0.000	0.000
60	A	117	ASP	-1	-0.849	-0.960	2.472	-1.089	-0.139	1.004	-0.775	-1.180	-0.003
61	A	118	GLU	-1	-0.844	-0.920	2.844	-0.283	1.335	0.491	-1.201	-0.908	-0.012
62	A	119	LEU	0	0.018	0.009	5.119	0.045	0.113	-0.001	0.000	-0.067	0.000
63	A	120	LYS	1	0.811	0.918	6.928	-0.590	-0.590	0.000	0.000	0.000	0.000
64	A	121	ILE	0	0.026	0.014	10.234	0.048	0.048	0.000	0.000	0.000	0.000
65	A	122	HIS	0	0.000	0.020	12.889	-0.050	-0.050	0.000	0.000	0.000	0.000
66	A	123	LEU	0	0.004	-0.004	16.255	0.015	0.015	0.000	0.000	0.000	0.000
67	A	124	VAL	0	0.022	0.000	19.208	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	125	GLU	-1	-0.684	-0.796	22.815	0.038	0.038	0.000	0.000	0.000	0.000
69	A	126	TYR	0	0.014	0.014	25.048	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	127	VAL	0	0.007	0.001	28.618	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	128	PRO	0	-0.048	-0.014	31.040	0.001	0.001	0.000	0.000	0.000	0.000
72	A	129	ILE	0	-0.044	-0.034	33.978	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	130	ALA	0	-0.021	-0.015	37.478	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	131	ARG	1	0.890	0.952	36.046	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	132	TRP	0	0.013	-0.007	37.670	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	133	ASN	0	0.032	0.017	38.944	0.000	0.000	0.000	0.000	0.000	0.000
77	A	134	ASP	-1	-0.864	-0.929	39.945	0.024	0.024	0.000	0.000	0.000	0.000
78	A	135	GLN	0	-0.063	-0.029	35.754	0.000	0.000	0.000	0.000	0.000	0.000
79	A	136	HIS	0	0.007	0.022	34.408	0.003	0.003	0.000	0.000	0.000	0.000
80	A	137	MET	0	-0.064	-0.012	33.079	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	138	VAL	0	0.014	0.005	35.023	0.004	0.004	0.000	0.000	0.000	0.000
82	A	139	ASP	-1	-0.704	-0.827	32.431	0.053	0.053	0.000	0.000	0.000	0.000
83	A	140	ALA	0	0.009	0.002	35.046	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	141	GLU	-1	-0.859	-0.927	33.115	0.055	0.055	0.000	0.000	0.000	0.000
85	A	142	GLY	0	-0.029	-0.010	36.945	0.001	0.001	0.000	0.000	0.000	0.000
86	A	143	ASN	0	-0.075	-0.038	32.557	0.004	0.004	0.000	0.000	0.000	0.000
87	A	144	THR	0	0.003	-0.003	34.315	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	145	PHE	0	0.025	0.005	29.246	0.005	0.005	0.000	0.000	0.000	0.000
89	A	146	SER	0	0.021	0.012	29.809	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	147	VAL	0	0.032	-0.002	27.243	0.004	0.004	0.000	0.000	0.000	0.000
91	A	148	PRO	0	0.007	0.021	26.214	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	149	PRO	0	0.083	0.038	29.481	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	150	GLU	-1	-0.901	-0.972	28.575	0.010	0.010	0.000	0.000	0.000	0.000
94	A	151	ARG	1	0.695	0.820	22.140	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	152	THR	0	0.029	-0.005	29.452	0.000	0.000	0.000	0.000	0.000	0.000
96	A	153	SER	0	-0.014	-0.003	32.490	0.000	0.000	0.000	0.000	0.000	0.000
97	A	154	LYS	1	0.933	0.969	34.881	0.010	0.010	0.000	0.000	0.000	0.000
98	A	155	GLN	0	0.062	0.071	32.565	0.000	0.000	0.000	0.000	0.000	0.000
99	A	156	VAL	0	0.017	-0.001	36.839	0.001	0.001	0.000	0.000	0.000	0.000
100	A	157	LEU	0	-0.013	-0.001	35.641	0.001	0.001	0.000	0.000	0.000	0.000
101	A	158	PRO	0	0.020	0.029	40.347	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	159	MET	0	0.013	0.007	41.564	0.002	0.002	0.000	0.000	0.000	0.000
103	A	160	LEU	0	-0.027	-0.007	42.090	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	161	TYR	0	-0.051	-0.060	42.980	0.001	0.001	0.000	0.000	0.000	0.000
105	A	162	GLY	0	0.010	-0.006	44.766	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	163	PRO	0	-0.064	-0.013	44.742	0.001	0.001	0.000	0.000	0.000	0.000
107	A	164	GLU	-1	-0.857	-0.929	39.721	0.052	0.052	0.000	0.000	0.000	0.000
108	A	165	GLY	0	0.051	0.042	40.960	0.000	0.000	0.000	0.000	0.000	0.000
109	A	166	SER	0	-0.070	-0.065	41.990	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	167	ALA	0	0.036	0.025	39.455	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	168	ASN	0	0.055	0.001	39.576	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	169	GLU	-1	-0.828	-0.864	42.232	0.032	0.032	0.000	0.000	0.000	0.000
113	A	170	VAL	0	0.010	-0.015	44.433	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	171	LEU	0	0.004	0.022	39.931	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	172	GLN	0	0.047	0.018	42.752	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	173	GLY	0	0.018	0.027	46.351	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	174	TYR	0	-0.008	-0.017	44.165	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	175	ARG	1	0.811	0.888	40.185	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	176	GLU	-1	-0.914	-0.954	47.095	0.022	0.022	0.000	0.000	0.000	0.000
120	A	177	MET	0	-0.019	-0.022	50.748	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	178	GLY	0	0.022	0.005	49.134	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	179	GLN	0	-0.042	-0.023	47.431	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	180	MET	0	-0.053	-0.009	51.284	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	181	LEU	0	-0.004	-0.002	52.855	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	182	ALA	0	0.017	-0.005	50.914	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	183	LYS	1	0.879	0.957	53.027	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	184	ASP	-1	-0.875	-0.928	55.694	0.010	0.010	0.000	0.000	0.000	0.000
128	A	185	ARG	1	0.928	0.953	55.126	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	186	PHE	0	-0.088	-0.031	54.452	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	187	THR	0	0.024	0.010	48.501	0.000	0.000	0.000	0.000	0.000	0.000
131	A	188	LEU	0	-0.037	-0.015	48.542	0.000	0.000	0.000	0.000	0.000	0.000
132	A	189	LYS	1	0.834	0.922	47.050	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	190	GLU	-1	-0.832	-0.898	46.317	0.015	0.015	0.000	0.000	0.000	0.000
134	A	191	ALA	0	-0.002	-0.010	47.190	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	192	ALA	0	0.011	0.017	47.324	0.001	0.001	0.000	0.000	0.000	0.000
136	A	193	MET	0	-0.004	0.026	48.029	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	194	THR	0	-0.090	-0.061	49.330	0.000	0.000	0.000	0.000	0.000	0.000
138	A	195	ALA	0	0.094	0.036	50.776	0.001	0.001	0.000	0.000	0.000	0.000
139	A	196	ARG	1	0.954	0.977	51.694	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	197	ARG	1	0.855	0.881	48.652	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	198	SER	0	-0.046	-0.027	54.213	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	199	TRP	0	0.051	0.024	48.643	0.001	0.001	0.000	0.000	0.000	0.000
143	A	200	GLN	0	-0.032	-0.023	53.038	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	201	LEU	0	0.015	0.012	51.373	0.001	0.001	0.000	0.000	0.000	0.000
145	A	202	THR	0	-0.042	-0.029	50.559	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	203	LEU	0	0.012	0.005	51.158	0.000	0.000	0.000	0.000	0.000	0.000
147	A	204	ASN	0	0.090	0.041	51.675	0.000	0.000	0.000	0.000	0.000	0.000
148	A	205	ASN	0	0.032	0.016	52.200	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	206	ASP	-1	-0.867	-0.933	53.161	0.010	0.010	0.000	0.000	0.000	0.000
150	A	207	ILE	0	-0.054	-0.030	54.771	0.000	0.000	0.000	0.000	0.000	0.000
151	A	208	LYS	1	0.869	0.940	52.721	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	209	LEU	0	0.002	0.004	56.088	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	210	ASN	0	-0.014	-0.018	56.825	0.002	0.002	0.000	0.000	0.000	0.000
154	A	211	LEU	0	0.028	0.013	55.871	0.000	0.000	0.000	0.000	0.000	0.000
155	A	212	GLY	0	0.027	0.018	58.330	0.000	0.000	0.000	0.000	0.000	0.000
156	A	213	ARG	1	0.923	0.950	57.599	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	214	GLY	0	-0.022	0.001	59.049	0.001	0.001	0.000	0.000	0.000	0.000
158	A	215	ASP	-1	-0.793	-0.884	59.524	0.019	0.019	0.000	0.000	0.000	0.000
159	A	216	THR	0	0.016	-0.006	55.648	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	217	MET	0	0.040	0.030	53.208	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	218	LYS	1	0.919	0.946	58.587	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	219	ARG	1	0.788	0.887	61.045	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	220	LEU	0	0.016	0.006	55.159	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	221	ALA	0	0.052	0.025	59.619	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	222	ARG	1	0.906	0.943	61.655	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	223	PHE	0	-0.013	-0.015	58.567	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	224	VAL	0	0.001	-0.005	58.927	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	225	GLU	-1	-0.960	-0.965	61.938	0.010	0.010	0.000	0.000	0.000	0.000
169	A	226	LEU	0	-0.032	-0.020	65.554	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	227	TYR	0	-0.028	-0.017	61.382	0.000	0.000	0.000	0.000	0.000	0.000
171	A	228	PRO	0	-0.011	-0.011	64.022	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	229	VAL	0	0.042	0.009	65.942	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	230	LEU	0	0.014	0.013	66.403	0.000	0.000	0.000	0.000	0.000	0.000
174	A	231	GLN	0	0.003	0.014	62.743	0.000	0.000	0.000	0.000	0.000	0.000
175	A	232	GLN	0	0.006	-0.005	66.086	0.000	0.000	0.000	0.000	0.000	0.000
176	A	233	GLN	0	-0.038	-0.004	69.130	0.000	0.000	0.000	0.000	0.000	0.000
177	A	234	ALA	0	0.004	0.000	66.539	0.000	0.000	0.000	0.000	0.000	0.000
178	A	235	GLN	0	-0.038	-0.016	65.332	0.000	0.000	0.000	0.000	0.000	0.000
179	A	236	THR	0	-0.034	-0.023	68.245	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	237	ASP	-1	-0.859	-0.910	71.304	0.004	0.004	0.000	0.000	0.000	0.000
181	A	238	GLY	0	-0.036	-0.020	68.706	0.000	0.000	0.000	0.000	0.000	0.000
182	A	239	LYS	1	0.842	0.926	66.632	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	240	ARG	1	0.922	0.958	58.190	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	241	ILE	0	0.026	0.004	62.430	0.000	0.000	0.000	0.000	0.000	0.000
185	A	242	SER	0	-0.029	-0.019	60.078	0.000	0.000	0.000	0.000	0.000	0.000
186	A	243	TYR	0	-0.025	-0.034	59.258	0.001	0.001	0.000	0.000	0.000	0.000
187	A	244	VAL	0	0.024	0.009	60.758	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	245	ASP	-1	-0.763	-0.832	61.218	0.015	0.015	0.000	0.000	0.000	0.000
189	A	246	LEU	0	-0.002	0.007	61.627	0.000	0.000	0.000	0.000	0.000	0.000
190	A	247	ARG	1	0.856	0.900	60.897	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	248	TYR	0	-0.024	-0.021	63.066	0.001	0.001	0.000	0.000	0.000	0.000
192	A	249	ASP	-1	-0.790	-0.872	66.291	0.015	0.015	0.000	0.000	0.000	0.000
193	A	250	SER	0	-0.065	-0.044	68.597	0.000	0.000	0.000	0.000	0.000	0.000
194	A	251	GLY	0	0.024	0.013	69.792	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	252	ALA	0	-0.014	0.003	67.413	0.001	0.001	0.000	0.000	0.000	0.000
196	A	253	ALA	0	-0.007	0.013	66.811	0.000	0.000	0.000	0.000	0.000	0.000
197	A	254	VAL	0	0.009	-0.007	65.695	0.000	0.000	0.000	0.000	0.000	0.000
198	A	255	GLY	0	0.013	0.021	64.923	0.000	0.000	0.000	0.000	0.000	0.000
199	A	256	TRP	0	0.008	0.005	64.427	0.000	0.000	0.000	0.000	0.000	0.000
200	A	257	ALA	0	-0.018	-0.013	62.455	0.000	0.000	0.000	0.000	0.000	0.000
201	A	258	PRO	0	0.046	0.014	63.989	0.000	0.000	0.000	0.000	0.000	0.000
202	A	259	LEU	0	-0.012	-0.001	62.646	0.000	0.000	0.000	0.000	0.000	0.000
203	A	260	PRO	0	0.020	0.023	58.548	-0.001	-0.001	0.000	0.000	0.000	0.000

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