FMO DATABASE

FMODB ID: 6G6ZZ

Calculation Name: 3BG1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BG1

Chain ID: A

ChEMBL ID:

UniProt ID: P49687

Base Structure: X-ray

Registration Date: 2023-09-26

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	291
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4098460.644253
FMO2-HF: Nuclear repulsion	3983947.348559
FMO2-HF: Total energy	-114513.295693
FMO2-MP2: Total energy	-114844.731111

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:14:ASP)

Summations of interaction energy for fragment #1(A:14:ASP)

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.
52.333	58.052	0.146	-2.728	-3.135	0.02

Interaction energy analysis for fragmet #1(A:14:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.953 / q_NPA : -0.976

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	16	ILE	0	-0.041	-0.031	3.814	2.538	4.883	-0.020	-1.075	-1.249	0.004
4	A	17	HIS	0	-0.009	0.002	6.413	2.072	2.072	0.000	0.000	0.000	0.000
5	A	18	ASP	-1	-0.854	-0.935	9.179	18.509	18.509	0.000	0.000	0.000	0.000
6	A	19	ALA	0	-0.020	-0.016	11.500	1.592	1.592	0.000	0.000	0.000	0.000
7	A	20	GLN	0	0.039	0.037	13.419	-1.027	-1.027	0.000	0.000	0.000	0.000
8	A	21	MET	0	-0.019	-0.017	17.113	0.104	0.104	0.000	0.000	0.000	0.000
9	A	22	ASP	-1	-0.857	-0.910	19.411	13.145	13.145	0.000	0.000	0.000	0.000
10	A	23	TYR	0	0.043	-0.001	21.919	-0.335	-0.335	0.000	0.000	0.000	0.000
11	A	24	TYR	0	-0.056	-0.045	25.336	0.018	0.018	0.000	0.000	0.000	0.000
12	A	25	GLY	0	-0.012	0.008	23.491	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	26	THR	0	-0.042	-0.012	23.457	-0.234	-0.234	0.000	0.000	0.000	0.000
14	A	27	ARG	1	0.830	0.887	19.139	-13.117	-13.117	0.000	0.000	0.000	0.000
15	A	28	LEU	0	-0.005	-0.017	14.594	-0.370	-0.370	0.000	0.000	0.000	0.000
16	A	29	ALA	0	0.009	0.022	14.679	1.110	1.110	0.000	0.000	0.000	0.000
17	A	30	THR	0	-0.028	-0.024	8.516	0.519	0.519	0.000	0.000	0.000	0.000
18	A	31	CYS	0	-0.061	-0.008	8.954	-0.520	-0.520	0.000	0.000	0.000	0.000
19	A	32	SER	0	0.082	0.016	3.904	-1.268	-1.119	0.000	-0.027	-0.121	0.000
20	A	33	SER	0	0.030	-0.004	2.811	-14.264	-11.910	0.155	-1.325	-1.183	0.014
21	A	34	ASP	-1	-0.778	-0.840	3.505	45.139	45.986	0.012	-0.299	-0.561	0.002
22	A	35	ARG	1	0.858	0.923	5.215	-35.771	-35.747	-0.001	-0.002	-0.021	0.000
23	A	36	SER	0	-0.074	-0.038	7.191	-5.664	-5.664	0.000	0.000	0.000	0.000
24	A	37	VAL	0	0.012	0.008	8.720	2.121	2.121	0.000	0.000	0.000	0.000
25	A	38	LYS	1	0.822	0.933	5.273	-45.878	-45.878	0.000	0.000	0.000	0.000
26	A	39	ILE	0	0.030	0.013	11.650	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	40	PHE	0	-0.011	-0.006	9.420	-0.601	-0.601	0.000	0.000	0.000	0.000
28	A	41	ASP	-1	-0.810	-0.912	15.456	13.122	13.122	0.000	0.000	0.000	0.000
29	A	42	VAL	0	0.001	-0.003	17.476	0.308	0.308	0.000	0.000	0.000	0.000
30	A	43	ARG	1	0.934	0.977	20.075	-12.859	-12.859	0.000	0.000	0.000	0.000
31	A	44	ASN	0	-0.058	-0.047	23.542	-0.247	-0.247	0.000	0.000	0.000	0.000
32	A	45	GLY	0	0.022	0.015	21.354	-0.201	-0.201	0.000	0.000	0.000	0.000
33	A	46	GLY	0	-0.035	-0.010	19.230	0.599	0.599	0.000	0.000	0.000	0.000
34	A	47	GLN	0	-0.007	-0.006	12.682	0.337	0.337	0.000	0.000	0.000	0.000
35	A	48	ILE	0	-0.021	-0.015	16.336	0.043	0.043	0.000	0.000	0.000	0.000
36	A	49	LEU	0	-0.043	-0.013	11.464	-0.307	-0.307	0.000	0.000	0.000	0.000
37	A	50	ILE	0	0.001	0.004	14.907	-1.047	-1.047	0.000	0.000	0.000	0.000
38	A	51	ALA	0	0.023	0.013	15.436	-0.763	-0.763	0.000	0.000	0.000	0.000
39	A	52	ASP	-1	-0.883	-0.960	9.901	29.968	29.968	0.000	0.000	0.000	0.000
40	A	53	LEU	0	0.022	0.019	13.162	-0.422	-0.422	0.000	0.000	0.000	0.000
41	A	54	ARG	1	0.916	0.955	8.482	-29.425	-29.425	0.000	0.000	0.000	0.000
42	A	55	GLY	0	0.006	-0.013	13.525	-1.602	-1.602	0.000	0.000	0.000	0.000
43	A	56	HIS	1	0.801	0.910	12.596	-21.935	-21.935	0.000	0.000	0.000	0.000
44	A	57	GLU	-1	-0.859	-0.935	12.608	18.995	18.995	0.000	0.000	0.000	0.000
45	A	58	GLY	0	-0.024	-0.020	11.403	0.588	0.588	0.000	0.000	0.000	0.000
46	A	59	PRO	0	-0.009	0.017	7.642	0.060	0.060	0.000	0.000	0.000	0.000
47	A	60	VAL	0	-0.015	-0.007	9.367	-3.613	-3.613	0.000	0.000	0.000	0.000
48	A	61	TRP	0	-0.018	-0.003	9.289	2.600	2.600	0.000	0.000	0.000	0.000
49	A	62	GLN	0	0.075	0.034	12.380	0.297	0.297	0.000	0.000	0.000	0.000
50	A	63	VAL	0	-0.030	-0.042	13.492	0.098	0.098	0.000	0.000	0.000	0.000
51	A	64	ALA	0	-0.003	0.012	16.372	-0.377	-0.377	0.000	0.000	0.000	0.000
52	A	65	TRP	0	0.013	0.011	18.250	-0.225	-0.225	0.000	0.000	0.000	0.000
53	A	66	ALA	0	-0.031	-0.002	21.873	-0.409	-0.409	0.000	0.000	0.000	0.000
54	A	67	HIS	0	0.072	0.021	25.402	0.148	0.148	0.000	0.000	0.000	0.000
55	A	68	PRO	0	0.063	0.018	27.276	-0.204	-0.204	0.000	0.000	0.000	0.000
56	A	69	MET	0	-0.061	-0.003	29.324	-0.335	-0.335	0.000	0.000	0.000	0.000
57	A	70	TYR	0	-0.070	-0.044	29.728	-0.375	-0.375	0.000	0.000	0.000	0.000
58	A	71	GLY	0	-0.024	-0.004	29.775	0.184	0.184	0.000	0.000	0.000	0.000
59	A	72	ASN	0	-0.045	-0.036	24.651	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	73	ILE	0	-0.008	-0.008	23.894	0.198	0.198	0.000	0.000	0.000	0.000
61	A	74	LEU	0	0.022	0.024	16.385	0.157	0.157	0.000	0.000	0.000	0.000
62	A	75	ALA	0	0.009	0.008	20.023	0.015	0.015	0.000	0.000	0.000	0.000
63	A	76	SER	0	0.021	0.019	14.813	1.013	1.013	0.000	0.000	0.000	0.000
64	A	77	CYS	0	-0.019	0.008	16.564	-0.501	-0.501	0.000	0.000	0.000	0.000
65	A	78	SER	0	0.026	-0.009	12.774	1.291	1.291	0.000	0.000	0.000	0.000
66	A	79	TYR	0	0.016	0.007	12.731	-1.605	-1.605	0.000	0.000	0.000	0.000
67	A	80	ASP	-1	-0.812	-0.901	14.567	19.042	19.042	0.000	0.000	0.000	0.000
68	A	81	ARG	1	0.870	0.945	16.420	-17.278	-17.278	0.000	0.000	0.000	0.000
69	A	82	LYS	1	0.846	0.937	18.477	-17.343	-17.343	0.000	0.000	0.000	0.000
70	A	83	VAL	0	-0.024	-0.015	18.459	1.094	1.094	0.000	0.000	0.000	0.000
71	A	84	ILE	0	-0.056	-0.031	17.179	-0.740	-0.740	0.000	0.000	0.000	0.000
72	A	85	ILE	0	0.019	0.015	19.979	0.411	0.411	0.000	0.000	0.000	0.000
73	A	86	TRP	0	0.011	-0.024	15.833	-0.595	-0.595	0.000	0.000	0.000	0.000
74	A	87	ARG	1	0.908	0.972	21.672	-10.750	-10.750	0.000	0.000	0.000	0.000
75	A	88	GLU	-1	-0.700	-0.838	23.491	13.247	13.247	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.949	-0.968	25.523	10.070	10.070	0.000	0.000	0.000	0.000
77	A	90	ASN	0	-0.055	-0.028	28.671	-0.109	-0.109	0.000	0.000	0.000	0.000
78	A	91	GLY	0	0.031	0.027	24.708	-0.077	-0.077	0.000	0.000	0.000	0.000
79	A	92	THR	0	-0.032	-0.031	23.768	0.622	0.622	0.000	0.000	0.000	0.000
80	A	93	TRP	0	-0.036	-0.020	20.168	0.153	0.153	0.000	0.000	0.000	0.000
81	A	94	GLU	-1	-0.931	-0.948	21.128	12.744	12.744	0.000	0.000	0.000	0.000
82	A	95	LYS	1	0.798	0.883	21.045	-14.834	-14.834	0.000	0.000	0.000	0.000
83	A	96	SER	0	0.009	0.006	23.057	-0.297	-0.297	0.000	0.000	0.000	0.000
84	A	97	HIS	0	-0.025	-0.013	25.063	-0.526	-0.526	0.000	0.000	0.000	0.000
85	A	98	GLU	-1	-0.836	-0.909	20.991	15.759	15.759	0.000	0.000	0.000	0.000
86	A	99	HIS	0	0.001	-0.001	23.330	-0.567	-0.567	0.000	0.000	0.000	0.000
87	A	100	ALA	0	0.033	0.009	23.352	0.633	0.633	0.000	0.000	0.000	0.000
88	A	101	GLY	0	-0.002	0.009	24.270	-0.325	-0.325	0.000	0.000	0.000	0.000
89	A	102	HIS	0	-0.048	-0.014	23.191	-0.190	-0.190	0.000	0.000	0.000	0.000
90	A	103	ASP	-1	-0.861	-0.926	23.813	12.319	12.319	0.000	0.000	0.000	0.000
91	A	104	SER	0	-0.062	-0.052	20.801	0.518	0.518	0.000	0.000	0.000	0.000
92	A	105	SER	0	-0.039	-0.008	16.226	-0.079	-0.079	0.000	0.000	0.000	0.000
93	A	106	VAL	0	-0.002	-0.013	17.442	-0.829	-0.829	0.000	0.000	0.000	0.000
94	A	107	ASN	0	-0.018	-0.007	16.300	1.305	1.305	0.000	0.000	0.000	0.000
95	A	108	SER	0	0.019	0.006	16.858	0.392	0.392	0.000	0.000	0.000	0.000
96	A	109	VAL	0	0.022	-0.010	19.056	-0.618	-0.618	0.000	0.000	0.000	0.000
97	A	110	CYS	0	-0.012	0.011	21.255	0.032	0.032	0.000	0.000	0.000	0.000
98	A	111	TRP	0	0.011	-0.010	22.511	-0.529	-0.529	0.000	0.000	0.000	0.000
99	A	112	ALA	0	-0.018	-0.002	26.465	-0.082	-0.082	0.000	0.000	0.000	0.000
100	A	113	PRO	0	-0.006	-0.016	30.110	0.029	0.029	0.000	0.000	0.000	0.000
101	A	114	HIS	0	0.010	-0.010	31.587	-0.052	-0.052	0.000	0.000	0.000	0.000
102	A	115	ASP	-1	-0.879	-0.921	32.767	8.639	8.639	0.000	0.000	0.000	0.000
103	A	116	TYR	0	-0.075	-0.048	34.080	-0.329	-0.329	0.000	0.000	0.000	0.000
104	A	117	GLY	0	-0.016	0.007	34.724	-0.191	-0.191	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.046	-0.008	28.108	0.210	0.210	0.000	0.000	0.000	0.000
106	A	119	ILE	0	-0.008	-0.016	30.574	0.104	0.104	0.000	0.000	0.000	0.000
107	A	120	LEU	0	-0.009	0.000	23.087	0.256	0.256	0.000	0.000	0.000	0.000
108	A	121	ALA	0	-0.012	-0.001	26.237	-0.240	-0.240	0.000	0.000	0.000	0.000
109	A	122	CYS	0	-0.005	-0.007	22.462	0.758	0.758	0.000	0.000	0.000	0.000
110	A	123	GLY	0	0.053	0.031	22.406	-0.668	-0.668	0.000	0.000	0.000	0.000
111	A	124	SER	0	-0.051	-0.041	21.181	0.808	0.808	0.000	0.000	0.000	0.000
112	A	125	SER	0	0.010	-0.006	19.186	0.040	0.040	0.000	0.000	0.000	0.000
113	A	126	ASP	-1	-0.806	-0.897	21.328	12.938	12.938	0.000	0.000	0.000	0.000
114	A	127	GLY	0	0.021	0.027	24.464	-0.500	-0.500	0.000	0.000	0.000	0.000
115	A	128	ALA	0	-0.044	-0.010	25.754	-0.613	-0.613	0.000	0.000	0.000	0.000
116	A	129	ILE	0	0.048	-0.003	26.115	0.419	0.419	0.000	0.000	0.000	0.000
117	A	130	SER	0	-0.055	-0.006	25.932	-0.443	-0.443	0.000	0.000	0.000	0.000
118	A	131	LEU	0	0.033	0.000	27.643	0.265	0.265	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.022	0.001	25.500	-0.382	-0.382	0.000	0.000	0.000	0.000
120	A	133	THR	0	-0.007	0.009	29.739	0.042	0.042	0.000	0.000	0.000	0.000
121	A	134	TYR	0	0.010	0.014	31.298	0.186	0.186	0.000	0.000	0.000	0.000
122	A	135	THR	0	-0.009	-0.012	33.054	-0.188	-0.188	0.000	0.000	0.000	0.000
123	A	136	GLY	0	-0.028	-0.011	35.663	0.081	0.081	0.000	0.000	0.000	0.000
124	A	137	GLU	-1	-0.882	-0.946	35.882	8.810	8.810	0.000	0.000	0.000	0.000
125	A	138	GLY	0	-0.006	0.017	32.248	0.246	0.246	0.000	0.000	0.000	0.000
126	A	139	GLN	0	-0.079	-0.058	32.687	0.099	0.099	0.000	0.000	0.000	0.000
127	A	140	TRP	0	0.054	0.003	28.126	0.148	0.148	0.000	0.000	0.000	0.000
128	A	141	GLU	-1	-0.927	-0.940	32.544	8.759	8.759	0.000	0.000	0.000	0.000
129	A	142	VAL	0	-0.048	-0.044	29.303	0.299	0.299	0.000	0.000	0.000	0.000
130	A	143	LYS	1	0.890	0.963	32.525	-8.963	-8.963	0.000	0.000	0.000	0.000
131	A	144	LYS	1	0.869	0.933	28.246	-11.074	-11.074	0.000	0.000	0.000	0.000
132	A	145	ILE	0	0.001	0.005	30.821	-0.378	-0.378	0.000	0.000	0.000	0.000
133	A	146	ASN	0	-0.015	-0.024	30.447	0.671	0.671	0.000	0.000	0.000	0.000
134	A	147	ASN	0	-0.011	-0.012	30.465	-0.319	-0.319	0.000	0.000	0.000	0.000
135	A	148	ALA	0	0.049	0.046	28.796	-0.277	-0.277	0.000	0.000	0.000	0.000
136	A	149	HIS	1	0.769	0.875	26.808	-11.756	-11.756	0.000	0.000	0.000	0.000
137	A	150	THR	0	-0.039	-0.033	28.741	0.037	0.037	0.000	0.000	0.000	0.000
138	A	151	ILE	0	-0.011	-0.018	23.568	-0.073	-0.073	0.000	0.000	0.000	0.000
139	A	152	GLY	0	0.054	0.053	22.975	0.501	0.501	0.000	0.000	0.000	0.000
140	A	153	CYS	0	-0.141	-0.083	22.583	-0.484	-0.484	0.000	0.000	0.000	0.000
141	A	154	ASN	0	-0.047	-0.026	19.075	1.348	1.348	0.000	0.000	0.000	0.000
142	A	155	ALA	0	0.012	0.027	19.585	0.606	0.606	0.000	0.000	0.000	0.000
143	A	156	VAL	0	0.019	-0.004	22.037	-0.686	-0.686	0.000	0.000	0.000	0.000
144	A	157	SER	0	0.010	0.030	23.868	0.163	0.163	0.000	0.000	0.000	0.000
145	A	158	TRP	0	0.031	-0.004	26.261	-0.694	-0.694	0.000	0.000	0.000	0.000
146	A	159	ALA	0	-0.005	0.008	29.381	0.058	0.058	0.000	0.000	0.000	0.000
147	A	160	PRO	0	-0.027	-0.018	32.496	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	161	ALA	0	0.028	0.010	33.948	-0.219	-0.219	0.000	0.000	0.000	0.000
149	A	162	VAL	0	-0.012	0.002	36.145	-0.119	-0.119	0.000	0.000	0.000	0.000
150	A	163	VAL	0	0.006	0.002	39.662	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	164	PRO	0	-0.022	0.015	42.791	-0.073	-0.073	0.000	0.000	0.000	0.000
152	A	165	GLY	0	0.014	-0.010	45.731	-0.180	-0.180	0.000	0.000	0.000	0.000
153	A	166	SER	0	-0.034	-0.019	47.313	0.023	0.023	0.000	0.000	0.000	0.000
154	A	167	LEU	0	-0.001	-0.013	48.554	-0.171	-0.171	0.000	0.000	0.000	0.000
155	A	168	ILE	0	-0.020	-0.008	46.787	-0.113	-0.113	0.000	0.000	0.000	0.000
156	A	169	ASP	-1	-0.875	-0.942	46.614	6.974	6.974	0.000	0.000	0.000	0.000
157	A	170	HIS	0	-0.029	-0.021	48.985	-0.173	-0.173	0.000	0.000	0.000	0.000
158	A	171	PRO	0	-0.022	0.009	52.020	0.044	0.044	0.000	0.000	0.000	0.000
159	A	172	SER	0	-0.043	-0.027	52.834	-0.053	-0.053	0.000	0.000	0.000	0.000
160	A	173	GLY	0	0.024	0.014	51.853	0.066	0.066	0.000	0.000	0.000	0.000
161	A	174	GLN	0	-0.047	-0.037	48.551	0.132	0.132	0.000	0.000	0.000	0.000
162	A	175	LYS	1	0.972	1.004	39.830	-8.029	-8.029	0.000	0.000	0.000	0.000
163	A	176	PRO	0	0.037	0.006	43.414	0.028	0.028	0.000	0.000	0.000	0.000
164	A	177	ASN	0	-0.009	0.012	43.127	0.294	0.294	0.000	0.000	0.000	0.000
165	A	178	TYR	0	0.034	0.002	39.272	-0.095	-0.095	0.000	0.000	0.000	0.000
166	A	179	ILE	0	0.026	0.007	39.616	0.013	0.013	0.000	0.000	0.000	0.000
167	A	180	LYS	1	0.869	0.927	36.353	-8.366	-8.366	0.000	0.000	0.000	0.000
168	A	181	ARG	1	0.930	0.958	35.165	-8.215	-8.215	0.000	0.000	0.000	0.000
169	A	182	PHE	0	-0.017	-0.018	28.740	0.135	0.135	0.000	0.000	0.000	0.000
170	A	183	ALA	0	-0.004	0.023	29.234	-0.107	-0.107	0.000	0.000	0.000	0.000
171	A	184	SER	0	0.051	0.018	26.345	0.272	0.272	0.000	0.000	0.000	0.000
172	A	185	GLY	0	0.065	0.026	25.250	-0.410	-0.410	0.000	0.000	0.000	0.000
173	A	186	GLY	0	0.041	0.008	23.559	0.362	0.362	0.000	0.000	0.000	0.000
174	A	187	CYS	0	-0.014	-0.002	21.717	0.085	0.085	0.000	0.000	0.000	0.000
175	A	188	ASP	-1	-0.788	-0.872	24.270	11.121	11.121	0.000	0.000	0.000	0.000
176	A	189	ASN	0	-0.017	0.004	26.840	-0.049	-0.049	0.000	0.000	0.000	0.000
177	A	190	LEU	0	-0.034	-0.010	28.091	-0.245	-0.245	0.000	0.000	0.000	0.000
178	A	191	ILE	0	-0.009	-0.021	27.490	0.463	0.463	0.000	0.000	0.000	0.000
179	A	192	LYS	1	0.742	0.858	29.680	-10.170	-10.170	0.000	0.000	0.000	0.000
180	A	193	LEU	0	0.020	0.010	30.948	0.362	0.362	0.000	0.000	0.000	0.000
181	A	194	TRP	0	-0.029	-0.016	30.201	-0.289	-0.289	0.000	0.000	0.000	0.000
182	A	195	LYS	1	0.837	0.888	34.517	-7.685	-7.685	0.000	0.000	0.000	0.000
183	A	196	GLU	-1	-0.829	-0.905	37.061	8.700	8.700	0.000	0.000	0.000	0.000
184	A	197	GLU	-1	-0.878	-0.925	38.425	7.414	7.414	0.000	0.000	0.000	0.000
185	A	198	GLU	-1	-0.848	-0.929	41.831	7.425	7.425	0.000	0.000	0.000	0.000
186	A	199	ASP	-1	-0.913	-0.954	43.218	7.520	7.520	0.000	0.000	0.000	0.000
187	A	200	GLY	0	0.020	0.011	41.161	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	201	GLN	0	-0.081	-0.031	38.021	0.183	0.183	0.000	0.000	0.000	0.000
189	A	202	TRP	0	0.046	0.010	34.489	-0.113	-0.113	0.000	0.000	0.000	0.000
190	A	203	LYS	1	0.820	0.923	36.931	-7.794	-7.794	0.000	0.000	0.000	0.000
191	A	204	GLU	-1	-0.795	-0.900	34.838	9.351	9.351	0.000	0.000	0.000	0.000
192	A	205	GLU	-1	-0.877	-0.923	36.519	8.191	8.191	0.000	0.000	0.000	0.000
193	A	206	GLN	0	-0.028	-0.019	36.671	-0.190	-0.190	0.000	0.000	0.000	0.000
194	A	207	LYS	1	0.942	0.983	34.335	-8.528	-8.528	0.000	0.000	0.000	0.000
195	A	208	LEU	0	0.024	0.006	32.435	-0.223	-0.223	0.000	0.000	0.000	0.000
196	A	209	GLU	-1	-0.934	-0.964	32.010	9.213	9.213	0.000	0.000	0.000	0.000
197	A	210	ALA	0	0.029	0.015	31.873	-0.244	-0.244	0.000	0.000	0.000	0.000
198	A	211	HIS	0	-0.053	0.011	26.879	0.008	0.008	0.000	0.000	0.000	0.000
199	A	212	SER	0	-0.006	-0.015	28.395	-0.224	-0.224	0.000	0.000	0.000	0.000
200	A	213	ASP	-1	-0.893	-0.940	23.810	13.166	13.166	0.000	0.000	0.000	0.000
201	A	214	TRP	0	0.001	-0.019	18.333	0.379	0.379	0.000	0.000	0.000	0.000
202	A	215	VAL	0	-0.038	-0.004	23.166	0.136	0.136	0.000	0.000	0.000	0.000
203	A	216	ARG	1	0.812	0.894	16.469	-17.706	-17.706	0.000	0.000	0.000	0.000
204	A	217	ASP	-1	-0.759	-0.886	19.471	16.177	16.177	0.000	0.000	0.000	0.000
205	A	218	VAL	0	-0.037	-0.046	21.341	-0.689	-0.689	0.000	0.000	0.000	0.000
206	A	219	ALA	0	-0.011	0.004	23.993	0.063	0.063	0.000	0.000	0.000	0.000
207	A	220	TRP	0	0.043	0.001	25.874	-0.468	-0.468	0.000	0.000	0.000	0.000
208	A	221	ALA	0	0.004	0.013	29.320	0.035	0.035	0.000	0.000	0.000	0.000
209	A	222	PRO	0	0.004	0.007	29.505	-0.236	-0.236	0.000	0.000	0.000	0.000
210	A	223	SER	0	0.060	0.030	32.327	-0.100	-0.100	0.000	0.000	0.000	0.000
211	A	224	ILE	0	0.013	0.038	35.127	-0.079	-0.079	0.000	0.000	0.000	0.000
212	A	225	GLY	0	-0.067	-0.039	37.381	-0.232	-0.232	0.000	0.000	0.000	0.000
213	A	226	LEU	0	-0.043	-0.055	39.499	-0.191	-0.191	0.000	0.000	0.000	0.000
214	A	227	PRO	0	0.041	0.008	39.816	0.201	0.201	0.000	0.000	0.000	0.000
215	A	228	THR	0	0.003	0.025	39.797	0.023	0.023	0.000	0.000	0.000	0.000
216	A	229	SER	0	-0.036	-0.014	36.213	0.169	0.169	0.000	0.000	0.000	0.000
217	A	230	THR	0	-0.005	-0.008	33.072	-0.042	-0.042	0.000	0.000	0.000	0.000
218	A	231	ILE	0	-0.022	-0.011	29.167	0.207	0.207	0.000	0.000	0.000	0.000
219	A	232	ALA	0	-0.029	0.005	26.998	-0.202	-0.202	0.000	0.000	0.000	0.000
220	A	233	SER	0	0.009	-0.013	25.300	0.169	0.169	0.000	0.000	0.000	0.000
221	A	234	CYS	0	-0.005	0.025	20.675	-0.253	-0.253	0.000	0.000	0.000	0.000
222	A	235	SER	0	0.035	0.010	22.375	0.474	0.474	0.000	0.000	0.000	0.000
223	A	236	GLN	0	0.079	0.047	18.452	0.852	0.852	0.000	0.000	0.000	0.000
224	A	237	ASP	-1	-0.795	-0.880	21.988	11.582	11.582	0.000	0.000	0.000	0.000
225	A	238	GLY	0	0.040	0.021	23.304	-0.262	-0.262	0.000	0.000	0.000	0.000
226	A	239	ARG	1	0.815	0.917	24.237	-10.919	-10.919	0.000	0.000	0.000	0.000
227	A	240	VAL	0	0.028	0.003	24.460	0.390	0.390	0.000	0.000	0.000	0.000
228	A	241	PHE	0	-0.004	-0.002	27.162	-0.505	-0.505	0.000	0.000	0.000	0.000
229	A	242	ILE	0	0.020	0.005	29.492	0.336	0.336	0.000	0.000	0.000	0.000
230	A	243	TRP	0	-0.024	-0.023	29.903	-0.544	-0.544	0.000	0.000	0.000	0.000
231	A	244	THR	0	-0.013	-0.023	33.920	0.149	0.149	0.000	0.000	0.000	0.000
232	A	245	CYS	0	-0.010	0.005	37.021	-0.115	-0.115	0.000	0.000	0.000	0.000
233	A	246	ASP	-1	-0.934	-0.972	39.784	7.574	7.574	0.000	0.000	0.000	0.000
234	A	247	ASP	-1	-0.885	-0.932	43.085	6.798	6.798	0.000	0.000	0.000	0.000
235	A	248	ALA	0	-0.007	-0.002	43.224	0.176	0.176	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.111	-0.070	43.698	-0.220	-0.220	0.000	0.000	0.000	0.000
237	A	250	SER	0	0.057	0.045	44.262	-0.152	-0.152	0.000	0.000	0.000	0.000
238	A	251	ASN	0	-0.026	-0.006	41.966	0.209	0.209	0.000	0.000	0.000	0.000
239	A	252	THR	0	-0.012	-0.024	42.043	-0.053	-0.053	0.000	0.000	0.000	0.000
240	A	253	TRP	0	0.031	0.021	35.338	0.121	0.121	0.000	0.000	0.000	0.000
241	A	254	SER	0	0.006	0.002	38.173	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	255	PRO	0	-0.035	-0.006	34.192	0.085	0.085	0.000	0.000	0.000	0.000
243	A	256	LYS	1	0.874	0.928	34.375	-8.762	-8.762	0.000	0.000	0.000	0.000
244	A	257	LEU	0	-0.068	-0.043	30.357	0.286	0.286	0.000	0.000	0.000	0.000
245	A	258	LEU	0	-0.026	0.012	27.192	-0.204	-0.204	0.000	0.000	0.000	0.000
246	A	259	HIS	0	-0.010	-0.020	26.920	-0.513	-0.513	0.000	0.000	0.000	0.000
247	A	260	LYS	1	0.914	0.945	27.240	-11.017	-11.017	0.000	0.000	0.000	0.000
248	A	261	PHE	0	-0.011	0.009	23.387	-0.273	-0.273	0.000	0.000	0.000	0.000
249	A	262	ASN	0	-0.072	-0.045	23.052	-0.200	-0.200	0.000	0.000	0.000	0.000
250	A	263	ASP	-1	-0.887	-0.927	18.819	16.599	16.599	0.000	0.000	0.000	0.000
251	A	264	VAL	0	-0.018	-0.011	17.902	-0.528	-0.528	0.000	0.000	0.000	0.000
252	A	265	VAL	0	-0.022	-0.021	19.012	0.363	0.363	0.000	0.000	0.000	0.000
253	A	266	TRP	0	0.016	-0.025	14.785	0.141	0.141	0.000	0.000	0.000	0.000
254	A	267	HIS	0	-0.015	-0.024	14.517	1.320	1.320	0.000	0.000	0.000	0.000
255	A	268	VAL	0	-0.017	-0.007	18.366	-0.509	-0.509	0.000	0.000	0.000	0.000
256	A	269	SER	0	0.007	0.016	21.265	-0.242	-0.242	0.000	0.000	0.000	0.000
257	A	270	TRP	0	0.011	0.009	23.196	-0.379	-0.379	0.000	0.000	0.000	0.000
258	A	271	SER	0	-0.051	-0.020	26.381	0.017	0.017	0.000	0.000	0.000	0.000
259	A	272	ILE	0	0.046	-0.009	27.124	-0.349	-0.349	0.000	0.000	0.000	0.000
260	A	273	THR	0	-0.005	0.016	30.186	-0.163	-0.163	0.000	0.000	0.000	0.000
261	A	274	ALA	0	-0.042	-0.035	31.978	-0.265	-0.265	0.000	0.000	0.000	0.000
262	A	275	ASN	0	0.026	0.028	31.135	-0.053	-0.053	0.000	0.000	0.000	0.000
263	A	276	ILE	0	-0.041	-0.030	27.111	-0.080	-0.080	0.000	0.000	0.000	0.000
264	A	277	LEU	0	0.038	0.019	25.454	0.335	0.335	0.000	0.000	0.000	0.000
265	A	278	ALA	0	-0.001	-0.004	21.642	-0.093	-0.093	0.000	0.000	0.000	0.000
266	A	279	VAL	0	-0.019	-0.033	22.172	0.338	0.338	0.000	0.000	0.000	0.000
267	A	280	SER	0	0.023	0.007	16.630	0.186	0.186	0.000	0.000	0.000	0.000
268	A	281	GLY	0	-0.015	-0.022	16.964	0.366	0.366	0.000	0.000	0.000	0.000
269	A	282	GLY	0	0.006	0.028	18.004	-0.623	-0.623	0.000	0.000	0.000	0.000
270	A	283	ASP	-1	-0.865	-0.942	17.689	15.443	15.443	0.000	0.000	0.000	0.000
271	A	284	ASN	0	-0.087	-0.049	11.887	0.242	0.242	0.000	0.000	0.000	0.000
272	A	285	LYS	1	0.862	0.943	15.149	-13.363	-13.363	0.000	0.000	0.000	0.000
273	A	286	VAL	0	0.008	-0.001	16.919	0.156	0.156	0.000	0.000	0.000	0.000
274	A	287	THR	0	0.017	0.008	19.704	-0.742	-0.742	0.000	0.000	0.000	0.000
275	A	288	LEU	0	-0.017	0.016	23.429	0.157	0.157	0.000	0.000	0.000	0.000
276	A	289	TRP	0	0.013	-0.010	25.483	-0.639	-0.639	0.000	0.000	0.000	0.000
277	A	290	LYS	1	0.981	0.991	29.252	-8.958	-8.958	0.000	0.000	0.000	0.000
278	A	291	GLU	-1	-0.813	-0.889	32.479	8.728	8.728	0.000	0.000	0.000	0.000
279	A	292	SER	0	-0.044	-0.030	35.405	-0.223	-0.223	0.000	0.000	0.000	0.000
280	A	293	VAL	0	-0.053	-0.036	38.378	-0.042	-0.042	0.000	0.000	0.000	0.000
281	A	294	ASP	-1	-0.905	-0.970	41.089	7.453	7.453	0.000	0.000	0.000	0.000
282	A	295	GLY	0	0.001	0.024	39.751	-0.102	-0.102	0.000	0.000	0.000	0.000
283	A	296	GLN	0	0.034	0.026	36.589	0.381	0.381	0.000	0.000	0.000	0.000
284	A	297	TRP	0	-0.002	0.000	31.251	0.199	0.199	0.000	0.000	0.000	0.000
285	A	298	VAL	0	-0.028	-0.014	32.987	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	299	CYS	0	0.004	0.015	27.309	0.284	0.284	0.000	0.000	0.000	0.000
287	A	300	ILE	0	-0.059	-0.040	28.527	-0.290	-0.290	0.000	0.000	0.000	0.000
288	A	301	SER	0	0.014	-0.006	25.706	-0.262	-0.262	0.000	0.000	0.000	0.000
289	A	302	ASP	-1	-0.843	-0.908	22.279	13.787	13.787	0.000	0.000	0.000	0.000
290	A	303	VAL	0	-0.030	-0.001	18.778	-0.247	-0.247	0.000	0.000	0.000	0.000
291	A	304	ASN	0	-0.010	-0.005	15.486	-0.083	-0.083	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ASP)