FMO DATABASE

FMODB ID: 6YVGZ

Calculation Name: 2BOE-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BOE

Chain ID: X

ChEMBL ID:

UniProt ID: P26222

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	283
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3798733.329947
FMO2-HF: Nuclear repulsion	3691204.386606
FMO2-HF: Total energy	-107528.943341
FMO2-MP2: Total energy	-107838.931149

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:2:ASP)

Summations of interaction energy for fragment #1(X:2: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.
6.2989999999999	10.016	0.022	-1.987	-1.751	0.016

Interaction energy analysis for fragmet #1(X:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.905 / q_NPA : -0.956

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	4	PRO	0	-0.023	0.000	3.685	-6.663	-3.531	0.025	-1.868	-1.289	0.015
4	X	5	PHE	0	0.023	0.007	6.141	-5.043	-5.043	0.000	0.000	0.000	0.000
5	X	6	TYR	0	0.010	0.000	6.632	3.931	3.931	0.000	0.000	0.000	0.000
6	X	7	VAL	0	0.016	0.010	6.062	-0.069	-0.069	0.000	0.000	0.000	0.000
7	X	8	ASN	0	0.053	0.016	8.881	-2.278	-2.278	0.000	0.000	0.000	0.000
8	X	9	PRO	0	0.022	0.005	12.516	-0.220	-0.220	0.000	0.000	0.000	0.000
9	X	10	ASN	0	-0.032	-0.027	13.918	-1.423	-1.423	0.000	0.000	0.000	0.000
10	X	11	MET	0	-0.027	0.029	10.430	-1.214	-1.214	0.000	0.000	0.000	0.000
11	X	12	SER	0	0.061	0.000	16.357	-0.148	-0.148	0.000	0.000	0.000	0.000
12	X	13	SER	0	0.019	0.012	13.919	-0.337	-0.337	0.000	0.000	0.000	0.000
13	X	14	ALA	0	0.009	0.001	13.214	-0.065	-0.065	0.000	0.000	0.000	0.000
14	X	15	GLU	-1	-0.913	-0.958	14.962	13.602	13.602	0.000	0.000	0.000	0.000
15	X	16	TRP	0	0.018	0.008	18.257	-0.441	-0.441	0.000	0.000	0.000	0.000
16	X	17	VAL	0	0.011	-0.005	14.562	-0.551	-0.551	0.000	0.000	0.000	0.000
17	X	18	ARG	1	0.808	0.899	15.748	-18.080	-18.080	0.000	0.000	0.000	0.000
18	X	19	ASN	0	-0.046	-0.022	19.012	-0.559	-0.559	0.000	0.000	0.000	0.000
19	X	20	ASN	0	-0.084	-0.031	21.023	-1.299	-1.299	0.000	0.000	0.000	0.000
20	X	21	PRO	0	0.024	0.019	20.007	0.456	0.456	0.000	0.000	0.000	0.000
21	X	22	ASN	0	-0.012	-0.020	20.842	0.588	0.588	0.000	0.000	0.000	0.000
22	X	23	ASP	-1	-0.767	-0.834	21.956	13.469	13.469	0.000	0.000	0.000	0.000
23	X	24	PRO	0	0.028	-0.001	21.544	0.643	0.643	0.000	0.000	0.000	0.000
24	X	25	ARG	1	0.797	0.859	20.150	-13.027	-13.027	0.000	0.000	0.000	0.000
25	X	26	THR	0	-0.017	-0.014	17.121	1.299	1.299	0.000	0.000	0.000	0.000
26	X	27	PRO	0	-0.031	-0.020	15.359	1.378	1.378	0.000	0.000	0.000	0.000
27	X	28	VAL	0	0.048	0.032	13.782	1.600	1.600	0.000	0.000	0.000	0.000
28	X	29	ILE	0	0.022	0.012	13.466	1.853	1.853	0.000	0.000	0.000	0.000
29	X	30	ARG	1	0.853	0.919	11.428	-20.494	-20.494	0.000	0.000	0.000	0.000
30	X	31	ASP	-1	-0.862	-0.924	9.462	28.112	28.112	0.000	0.000	0.000	0.000
31	X	32	ARG	1	0.850	0.923	8.661	-23.692	-23.692	0.000	0.000	0.000	0.000
32	X	33	ILE	0	0.029	0.007	9.730	1.051	1.051	0.000	0.000	0.000	0.000
33	X	34	ALA	0	-0.025	-0.014	9.976	1.549	1.549	0.000	0.000	0.000	0.000
34	X	35	SER	0	-0.042	-0.012	6.289	-0.148	-0.148	0.000	0.000	0.000	0.000
35	X	36	VAL	0	0.007	0.018	5.391	7.971	7.971	0.000	0.000	0.000	0.000
36	X	37	PRO	0	-0.031	-0.014	4.667	-6.543	-6.401	-0.001	-0.011	-0.130	0.000
37	X	38	GLN	0	0.029	0.002	7.519	-2.130	-2.130	0.000	0.000	0.000	0.000
38	X	39	GLY	0	-0.003	0.008	10.904	-0.587	-0.587	0.000	0.000	0.000	0.000
39	X	40	THR	0	-0.047	-0.012	14.218	-0.274	-0.274	0.000	0.000	0.000	0.000
40	X	41	TRP	0	-0.013	-0.032	16.865	-0.961	-0.961	0.000	0.000	0.000	0.000
41	X	42	PHE	0	-0.021	-0.010	19.538	-0.312	-0.312	0.000	0.000	0.000	0.000
42	X	43	ALA	0	0.023	-0.006	23.533	-0.186	-0.186	0.000	0.000	0.000	0.000
43	X	44	HIS	0	0.009	0.016	26.118	-0.652	-0.652	0.000	0.000	0.000	0.000
44	X	45	HIS	0	0.047	0.033	29.088	0.320	0.320	0.000	0.000	0.000	0.000
45	X	46	ASN	0	-0.014	-0.015	27.666	-0.261	-0.261	0.000	0.000	0.000	0.000
46	X	47	PRO	0	0.046	0.029	31.338	0.239	0.239	0.000	0.000	0.000	0.000
47	X	48	GLY	0	-0.032	-0.018	33.334	-0.201	-0.201	0.000	0.000	0.000	0.000
48	X	49	GLN	0	-0.062	-0.048	29.687	0.111	0.111	0.000	0.000	0.000	0.000
49	X	50	ILE	0	-0.025	0.014	25.376	0.454	0.454	0.000	0.000	0.000	0.000
50	X	51	THR	0	0.021	-0.005	26.331	0.360	0.360	0.000	0.000	0.000	0.000
51	X	52	GLY	0	0.016	0.004	26.167	0.372	0.372	0.000	0.000	0.000	0.000
52	X	53	GLN	0	0.000	-0.002	23.680	0.427	0.427	0.000	0.000	0.000	0.000
53	X	54	VAL	0	0.033	0.024	21.753	0.769	0.769	0.000	0.000	0.000	0.000
54	X	55	ASP	-1	-0.785	-0.877	21.231	13.239	13.239	0.000	0.000	0.000	0.000
55	X	56	ALA	0	-0.025	0.008	21.560	0.492	0.492	0.000	0.000	0.000	0.000
56	X	57	LEU	0	-0.008	-0.003	15.427	0.690	0.690	0.000	0.000	0.000	0.000
57	X	58	MET	0	-0.014	-0.006	16.795	1.370	1.370	0.000	0.000	0.000	0.000
58	X	59	SER	0	-0.036	-0.029	17.647	0.347	0.347	0.000	0.000	0.000	0.000
59	X	60	ALA	0	-0.021	-0.001	15.803	0.267	0.267	0.000	0.000	0.000	0.000
60	X	61	ALA	0	-0.002	-0.003	12.994	0.975	0.975	0.000	0.000	0.000	0.000
61	X	62	GLN	0	0.009	-0.002	13.047	0.708	0.708	0.000	0.000	0.000	0.000
62	X	63	ALA	0	-0.041	-0.021	14.581	0.126	0.126	0.000	0.000	0.000	0.000
63	X	64	ALA	0	-0.043	-0.020	10.360	0.142	0.142	0.000	0.000	0.000	0.000
64	X	65	GLY	0	-0.015	0.010	9.740	1.760	1.760	0.000	0.000	0.000	0.000
65	X	66	LYS	1	0.820	0.908	4.168	-47.437	-47.212	0.000	-0.099	-0.126	0.001
66	X	67	ILE	0	0.020	0.012	10.096	-2.600	-2.600	0.000	0.000	0.000	0.000
67	X	68	PRO	0	-0.018	-0.011	11.016	2.640	2.640	0.000	0.000	0.000	0.000
68	X	69	ILE	0	0.026	0.024	9.493	-1.054	-1.054	0.000	0.000	0.000	0.000
69	X	70	LEU	0	-0.034	-0.020	13.742	-0.405	-0.405	0.000	0.000	0.000	0.000
70	X	71	VAL	0	0.010	0.012	17.218	-0.074	-0.074	0.000	0.000	0.000	0.000
71	X	72	VAL	0	-0.001	0.013	19.748	-0.346	-0.346	0.000	0.000	0.000	0.000
72	X	73	SER	0	-0.024	-0.033	23.515	0.015	0.015	0.000	0.000	0.000	0.000
73	X	74	ASN	0	-0.011	-0.028	25.724	-0.299	-0.299	0.000	0.000	0.000	0.000
74	X	75	ALA	0	0.006	0.017	29.218	-0.412	-0.412	0.000	0.000	0.000	0.000
75	X	76	PRO	0	0.017	0.013	31.430	0.110	0.110	0.000	0.000	0.000	0.000
76	X	77	GLY	0	0.042	-0.005	34.190	0.064	0.064	0.000	0.000	0.000	0.000
77	X	78	ARG	1	0.795	0.886	26.506	-11.542	-11.542	0.000	0.000	0.000	0.000
78	X	79	ASP	-1	-0.792	-0.869	33.468	8.907	8.907	0.000	0.000	0.000	0.000
79	X	80	CYS	0	-0.154	-0.060	36.685	-0.477	-0.477	0.000	0.000	0.000	0.000
80	X	81	GLY	0	-0.002	-0.005	38.233	-0.229	-0.229	0.000	0.000	0.000	0.000
81	X	82	ASN	0	0.035	0.039	36.814	-0.039	-0.039	0.000	0.000	0.000	0.000
82	X	83	HIS	0	-0.019	-0.023	38.515	-0.180	-0.180	0.000	0.000	0.000	0.000
83	X	84	SER	0	-0.085	-0.046	40.472	-0.130	-0.130	0.000	0.000	0.000	0.000
84	X	85	SER	0	-0.040	-0.020	35.897	0.208	0.208	0.000	0.000	0.000	0.000
85	X	86	GLY	0	0.001	0.017	33.755	-0.124	-0.124	0.000	0.000	0.000	0.000
86	X	87	GLY	0	-0.027	-0.016	31.860	-0.014	-0.014	0.000	0.000	0.000	0.000
87	X	88	ALA	0	-0.008	-0.024	32.895	-0.229	-0.229	0.000	0.000	0.000	0.000
88	X	89	PRO	0	-0.011	-0.009	34.702	-0.105	-0.105	0.000	0.000	0.000	0.000
89	X	90	SER	0	0.009	0.005	37.545	-0.179	-0.179	0.000	0.000	0.000	0.000
90	X	91	HIS	0	0.124	0.082	34.800	0.402	0.402	0.000	0.000	0.000	0.000
91	X	92	SER	0	0.007	0.008	36.248	0.209	0.209	0.000	0.000	0.000	0.000
92	X	93	ALA	0	-0.003	0.000	37.241	0.113	0.113	0.000	0.000	0.000	0.000
93	X	94	TYR	0	-0.031	-0.038	27.804	0.162	0.162	0.000	0.000	0.000	0.000
94	X	95	ARG	1	0.794	0.888	32.396	-8.416	-8.416	0.000	0.000	0.000	0.000
95	X	96	SER	0	0.055	0.032	33.451	0.061	0.061	0.000	0.000	0.000	0.000
96	X	97	TRP	0	-0.012	-0.008	26.251	0.202	0.202	0.000	0.000	0.000	0.000
97	X	98	ILE	0	0.004	0.000	26.041	0.361	0.361	0.000	0.000	0.000	0.000
98	X	99	ASP	-1	-0.786	-0.873	28.873	9.999	9.999	0.000	0.000	0.000	0.000
99	X	100	GLU	-1	-0.876	-0.936	30.522	9.828	9.828	0.000	0.000	0.000	0.000
100	X	101	PHE	0	-0.007	-0.005	21.484	0.325	0.325	0.000	0.000	0.000	0.000
101	X	102	ALA	0	-0.005	-0.008	25.960	0.472	0.472	0.000	0.000	0.000	0.000
102	X	103	ALA	0	-0.006	0.006	26.762	0.233	0.233	0.000	0.000	0.000	0.000
103	X	104	GLY	0	-0.012	-0.002	25.346	-0.072	-0.072	0.000	0.000	0.000	0.000
104	X	105	LEU	0	-0.014	-0.016	21.205	0.542	0.542	0.000	0.000	0.000	0.000
105	X	106	LYS	1	0.851	0.928	22.583	-11.440	-11.440	0.000	0.000	0.000	0.000
106	X	107	ASN	0	0.010	0.008	23.688	0.303	0.303	0.000	0.000	0.000	0.000
107	X	108	ARG	1	0.821	0.923	18.669	-14.046	-14.046	0.000	0.000	0.000	0.000
108	X	109	PRO	0	0.026	0.031	15.344	-0.379	-0.379	0.000	0.000	0.000	0.000
109	X	110	ALA	0	0.038	-0.005	15.646	0.499	0.499	0.000	0.000	0.000	0.000
110	X	111	TYR	0	-0.014	0.008	13.907	-0.487	-0.487	0.000	0.000	0.000	0.000
111	X	112	ILE	0	-0.002	-0.002	15.994	0.399	0.399	0.000	0.000	0.000	0.000
112	X	113	ILE	0	0.015	0.005	16.043	-0.473	-0.473	0.000	0.000	0.000	0.000
113	X	114	VAL	0	0.009	-0.013	19.795	-0.343	-0.343	0.000	0.000	0.000	0.000
114	X	115	GLU	-1	-0.662	-0.815	23.571	11.389	11.389	0.000	0.000	0.000	0.000
115	X	116	PRO	0	0.018	0.006	21.463	-0.296	-0.296	0.000	0.000	0.000	0.000
116	X	117	ASP	-1	-0.862	-0.941	24.006	12.398	12.398	0.000	0.000	0.000	0.000
117	X	118	LEU	0	-0.023	0.000	26.818	-0.475	-0.475	0.000	0.000	0.000	0.000
118	X	119	ILE	0	0.043	0.004	28.587	-0.423	-0.423	0.000	0.000	0.000	0.000
119	X	120	SER	0	0.001	-0.008	27.574	-0.335	-0.335	0.000	0.000	0.000	0.000
120	X	121	LEU	0	0.013	0.020	29.767	-0.293	-0.293	0.000	0.000	0.000	0.000
121	X	122	MET	0	-0.036	0.012	32.657	-0.333	-0.333	0.000	0.000	0.000	0.000
122	X	123	SER	0	0.008	-0.006	34.165	-0.253	-0.253	0.000	0.000	0.000	0.000
123	X	124	SER	0	-0.032	-0.011	36.251	-0.247	-0.247	0.000	0.000	0.000	0.000
124	X	126	MET	0	0.027	0.001	40.389	-0.118	-0.118	0.000	0.000	0.000	0.000
125	X	127	GLN	0	0.034	0.001	41.763	0.197	0.197	0.000	0.000	0.000	0.000
126	X	128	HIS	0	-0.047	-0.030	41.983	0.034	0.034	0.000	0.000	0.000	0.000
127	X	129	VAL	0	0.023	0.015	37.996	0.110	0.110	0.000	0.000	0.000	0.000
128	X	130	GLN	0	0.009	-0.021	37.483	0.358	0.358	0.000	0.000	0.000	0.000
129	X	131	GLN	0	0.020	0.005	37.336	0.116	0.116	0.000	0.000	0.000	0.000
130	X	132	GLU	-1	-0.818	-0.905	38.282	8.073	8.073	0.000	0.000	0.000	0.000
131	X	133	VAL	0	-0.011	-0.002	32.706	0.230	0.230	0.000	0.000	0.000	0.000
132	X	134	LEU	0	-0.010	-0.008	32.852	0.343	0.343	0.000	0.000	0.000	0.000
133	X	135	GLU	-1	-0.864	-0.925	33.960	8.282	8.282	0.000	0.000	0.000	0.000
134	X	136	THR	0	-0.045	-0.042	31.795	0.047	0.047	0.000	0.000	0.000	0.000
135	X	137	MET	0	-0.036	0.001	26.457	0.270	0.270	0.000	0.000	0.000	0.000
136	X	138	ALA	0	0.019	0.011	29.895	0.296	0.296	0.000	0.000	0.000	0.000
137	X	139	TYR	0	-0.107	-0.080	31.590	0.036	0.036	0.000	0.000	0.000	0.000
138	X	140	ALA	0	0.030	0.010	27.994	0.131	0.131	0.000	0.000	0.000	0.000
139	X	141	GLY	0	0.025	0.008	26.707	0.347	0.347	0.000	0.000	0.000	0.000
140	X	142	LYS	1	0.791	0.862	27.556	-9.424	-9.424	0.000	0.000	0.000	0.000
141	X	143	ALA	0	0.020	0.026	29.758	0.049	0.049	0.000	0.000	0.000	0.000
142	X	144	LEU	0	-0.003	-0.014	23.688	0.210	0.210	0.000	0.000	0.000	0.000
143	X	145	LYS	1	0.830	0.912	25.530	-11.144	-11.144	0.000	0.000	0.000	0.000
144	X	146	ALA	0	-0.027	-0.001	26.625	0.030	0.030	0.000	0.000	0.000	0.000
145	X	147	GLY	0	0.006	0.021	26.959	-0.130	-0.130	0.000	0.000	0.000	0.000
146	X	148	SER	0	-0.082	-0.082	21.619	0.122	0.122	0.000	0.000	0.000	0.000
147	X	149	SER	0	0.023	0.008	24.250	0.282	0.282	0.000	0.000	0.000	0.000
148	X	150	GLN	0	-0.060	-0.035	18.557	0.763	0.763	0.000	0.000	0.000	0.000
149	X	151	ALA	0	-0.049	-0.007	19.466	0.986	0.986	0.000	0.000	0.000	0.000
150	X	152	ARG	1	0.915	0.962	17.123	-16.984	-16.984	0.000	0.000	0.000	0.000
151	X	153	ILE	0	0.011	0.005	19.035	0.549	0.549	0.000	0.000	0.000	0.000
152	X	154	TYR	0	-0.058	-0.064	16.765	-0.029	-0.029	0.000	0.000	0.000	0.000
153	X	155	PHE	0	0.020	-0.006	21.223	0.014	0.014	0.000	0.000	0.000	0.000
154	X	156	ASP	-1	-0.825	-0.878	21.873	14.431	14.431	0.000	0.000	0.000	0.000
155	X	157	ALA	0	0.031	0.005	23.438	-0.664	-0.664	0.000	0.000	0.000	0.000
156	X	158	GLY	0	0.016	0.026	24.760	-0.367	-0.367	0.000	0.000	0.000	0.000
157	X	159	HIS	1	0.858	0.914	23.205	-11.662	-11.662	0.000	0.000	0.000	0.000
158	X	160	SER	0	-0.030	-0.029	24.063	-0.712	-0.712	0.000	0.000	0.000	0.000
159	X	161	ALA	0	-0.048	-0.032	26.258	-0.053	-0.053	0.000	0.000	0.000	0.000
160	X	162	TRP	0	-0.050	-0.028	26.952	-0.107	-0.107	0.000	0.000	0.000	0.000
161	X	163	HIS	0	0.058	0.033	30.113	-0.033	-0.033	0.000	0.000	0.000	0.000
162	X	164	SER	0	-0.015	-0.003	31.301	0.301	0.301	0.000	0.000	0.000	0.000
163	X	165	PRO	0	0.083	0.016	29.419	-0.018	-0.018	0.000	0.000	0.000	0.000
164	X	166	ALA	0	0.010	0.014	31.006	0.062	0.062	0.000	0.000	0.000	0.000
165	X	167	GLN	0	-0.017	0.000	34.199	-0.283	-0.283	0.000	0.000	0.000	0.000
166	X	168	MET	0	0.023	0.022	28.108	-0.094	-0.094	0.000	0.000	0.000	0.000
167	X	169	ALA	0	0.012	-0.001	30.848	0.079	0.079	0.000	0.000	0.000	0.000
168	X	170	SER	0	-0.016	-0.005	31.758	-0.072	-0.072	0.000	0.000	0.000	0.000
169	X	171	TRP	0	0.032	0.012	32.203	-0.018	-0.018	0.000	0.000	0.000	0.000
170	X	172	LEU	0	0.026	0.008	27.427	0.013	0.013	0.000	0.000	0.000	0.000
171	X	173	GLN	0	-0.006	-0.010	31.177	0.111	0.111	0.000	0.000	0.000	0.000
172	X	174	GLN	0	-0.052	-0.018	33.765	-0.267	-0.267	0.000	0.000	0.000	0.000
173	X	175	ALA	0	-0.034	0.003	31.373	-0.135	-0.135	0.000	0.000	0.000	0.000
174	X	176	ASP	-1	-0.767	-0.869	31.956	9.672	9.672	0.000	0.000	0.000	0.000
175	X	177	ILE	0	0.018	0.022	25.838	0.181	0.181	0.000	0.000	0.000	0.000
176	X	178	SER	0	-0.001	-0.003	28.618	0.420	0.420	0.000	0.000	0.000	0.000
177	X	179	ASN	0	-0.058	-0.031	30.088	0.171	0.171	0.000	0.000	0.000	0.000
178	X	180	SER	0	-0.084	-0.043	29.249	-0.153	-0.153	0.000	0.000	0.000	0.000
179	X	181	ALA	0	-0.007	0.007	24.611	0.264	0.264	0.000	0.000	0.000	0.000
180	X	182	HIS	0	-0.004	0.004	21.278	-0.040	-0.040	0.000	0.000	0.000	0.000
181	X	183	GLY	0	0.033	0.009	21.903	0.244	0.244	0.000	0.000	0.000	0.000
182	X	184	ILE	0	-0.041	0.000	21.639	-0.383	-0.383	0.000	0.000	0.000	0.000
183	X	185	ALA	0	0.025	0.013	18.785	0.899	0.899	0.000	0.000	0.000	0.000
184	X	186	THR	0	-0.040	-0.040	19.005	-0.676	-0.676	0.000	0.000	0.000	0.000
185	X	187	ASN	0	-0.007	-0.033	17.638	0.014	0.014	0.000	0.000	0.000	0.000
186	X	188	THR	0	0.008	-0.011	18.475	0.861	0.861	0.000	0.000	0.000	0.000
187	X	189	SER	0	-0.003	-0.007	18.438	-0.490	-0.490	0.000	0.000	0.000	0.000
188	X	190	ASN	0	-0.048	-0.005	19.877	-0.762	-0.762	0.000	0.000	0.000	0.000
189	X	191	TYR	0	0.004	-0.015	19.349	0.946	0.946	0.000	0.000	0.000	0.000
190	X	192	ARG	1	0.881	0.957	20.889	-12.427	-12.427	0.000	0.000	0.000	0.000
191	X	193	TRP	0	0.089	0.049	19.776	1.187	1.187	0.000	0.000	0.000	0.000
192	X	194	THR	0	0.052	0.017	15.230	-0.617	-0.617	0.000	0.000	0.000	0.000
193	X	195	ALA	0	-0.008	0.005	18.206	-0.186	-0.186	0.000	0.000	0.000	0.000
194	X	196	ASP	-1	-0.850	-0.932	20.975	12.740	12.740	0.000	0.000	0.000	0.000
195	X	197	GLU	-1	-0.733	-0.839	19.328	13.834	13.834	0.000	0.000	0.000	0.000
196	X	198	VAL	0	0.018	0.010	18.140	-0.225	-0.225	0.000	0.000	0.000	0.000
197	X	199	ALA	0	-0.035	-0.011	20.695	-0.445	-0.445	0.000	0.000	0.000	0.000
198	X	200	TYR	0	-0.029	-0.032	23.740	-0.628	-0.628	0.000	0.000	0.000	0.000
199	X	201	ALA	0	0.047	0.019	21.280	-0.424	-0.424	0.000	0.000	0.000	0.000
200	X	202	LYS	1	0.860	0.907	22.093	-14.649	-14.649	0.000	0.000	0.000	0.000
201	X	203	ALA	0	-0.027	-0.001	24.663	-0.486	-0.486	0.000	0.000	0.000	0.000
202	X	204	VAL	0	-0.002	-0.003	26.064	-0.483	-0.483	0.000	0.000	0.000	0.000
203	X	205	LEU	0	-0.012	-0.011	22.209	-0.383	-0.383	0.000	0.000	0.000	0.000
204	X	206	SER	0	-0.028	-0.015	26.896	-0.335	-0.335	0.000	0.000	0.000	0.000
205	X	207	ALA	0	-0.062	-0.028	29.620	-0.359	-0.359	0.000	0.000	0.000	0.000
206	X	208	ILE	0	-0.048	-0.013	27.800	-0.318	-0.318	0.000	0.000	0.000	0.000
207	X	209	GLY	0	0.018	0.017	30.637	-0.315	-0.315	0.000	0.000	0.000	0.000
208	X	210	ASN	0	0.009	0.014	28.957	-0.008	-0.008	0.000	0.000	0.000	0.000
209	X	211	PRO	0	0.016	-0.003	27.665	0.433	0.433	0.000	0.000	0.000	0.000
210	X	212	SER	0	-0.065	-0.037	25.296	0.529	0.529	0.000	0.000	0.000	0.000
211	X	213	LEU	0	-0.006	0.014	23.687	0.536	0.536	0.000	0.000	0.000	0.000
212	X	214	ARG	1	0.853	0.934	18.846	-14.842	-14.842	0.000	0.000	0.000	0.000
213	X	215	ALA	0	0.007	0.000	19.232	-0.453	-0.453	0.000	0.000	0.000	0.000
214	X	216	VAL	0	-0.023	0.002	14.579	1.027	1.027	0.000	0.000	0.000	0.000
215	X	217	ILE	0	-0.003	-0.004	14.737	-1.176	-1.176	0.000	0.000	0.000	0.000
216	X	218	ASP	-1	-0.683	-0.828	13.898	22.620	22.620	0.000	0.000	0.000	0.000
217	X	219	THR	0	-0.042	-0.030	10.627	-1.584	-1.584	0.000	0.000	0.000	0.000
218	X	220	SER	0	0.004	-0.016	12.372	0.518	0.518	0.000	0.000	0.000	0.000
219	X	221	ARG	1	0.805	0.873	13.392	-15.689	-15.689	0.000	0.000	0.000	0.000
220	X	222	ASN	0	-0.013	-0.023	15.421	0.048	0.048	0.000	0.000	0.000	0.000
221	X	223	GLY	0	0.023	0.021	16.215	-0.348	-0.348	0.000	0.000	0.000	0.000
222	X	224	ASN	0	-0.067	-0.035	16.768	0.000	0.000	0.000	0.000	0.000	0.000
223	X	225	GLY	0	0.013	0.013	19.867	-0.860	-0.860	0.000	0.000	0.000	0.000
224	X	226	PRO	0	-0.029	-0.005	21.741	0.134	0.134	0.000	0.000	0.000	0.000
225	X	227	ALA	0	0.016	0.010	24.384	-0.233	-0.233	0.000	0.000	0.000	0.000
226	X	228	GLY	0	0.027	0.013	27.459	-0.271	-0.271	0.000	0.000	0.000	0.000
227	X	229	ASN	0	-0.051	-0.046	28.487	0.637	0.637	0.000	0.000	0.000	0.000
228	X	230	GLU	-1	-0.920	-0.951	28.393	10.147	10.147	0.000	0.000	0.000	0.000
229	X	231	TRP	0	-0.004	-0.012	25.576	0.607	0.607	0.000	0.000	0.000	0.000
230	X	232	CYS	0	-0.069	-0.027	25.192	-0.039	-0.039	0.000	0.000	0.000	0.000
231	X	233	ASP	-1	-0.743	-0.865	24.256	12.601	12.601	0.000	0.000	0.000	0.000
232	X	234	PRO	0	0.000	0.021	24.025	-0.296	-0.296	0.000	0.000	0.000	0.000
233	X	235	SER	0	0.038	0.013	24.317	0.599	0.599	0.000	0.000	0.000	0.000
234	X	236	GLY	0	0.010	-0.008	24.287	-0.069	-0.069	0.000	0.000	0.000	0.000
235	X	237	ARG	1	0.819	0.915	20.056	-13.505	-13.505	0.000	0.000	0.000	0.000
236	X	238	ALA	0	0.046	0.018	17.028	-0.039	-0.039	0.000	0.000	0.000	0.000
237	X	239	ILE	0	-0.034	-0.009	10.912	-0.017	-0.017	0.000	0.000	0.000	0.000
238	X	240	GLY	0	0.044	0.018	12.988	-0.652	-0.652	0.000	0.000	0.000	0.000
239	X	241	THR	0	-0.044	-0.033	8.323	1.205	1.205	0.000	0.000	0.000	0.000
240	X	242	PRO	0	0.025	0.021	5.024	-1.670	-1.629	-0.001	0.000	-0.040	0.000
241	X	243	SER	0	-0.005	-0.011	5.884	-0.352	-0.352	0.000	0.000	0.000	0.000
242	X	244	THR	0	0.005	0.015	4.609	9.516	9.693	-0.001	-0.009	-0.166	0.000
243	X	245	THR	0	0.073	0.031	6.658	-3.586	-3.586	0.000	0.000	0.000	0.000
244	X	246	ASN	0	-0.071	-0.026	7.171	-5.930	-5.930	0.000	0.000	0.000	0.000
245	X	247	THR	0	0.003	-0.002	10.360	0.284	0.284	0.000	0.000	0.000	0.000
246	X	248	GLY	0	-0.018	-0.004	13.160	-1.156	-1.156	0.000	0.000	0.000	0.000
247	X	249	ASP	-1	-0.804	-0.900	15.892	14.044	14.044	0.000	0.000	0.000	0.000
248	X	250	PRO	0	0.000	0.002	17.469	0.604	0.604	0.000	0.000	0.000	0.000
249	X	251	MET	0	-0.039	-0.021	19.550	-0.208	-0.208	0.000	0.000	0.000	0.000
250	X	252	ILE	0	-0.053	-0.025	15.129	-0.301	-0.301	0.000	0.000	0.000	0.000
251	X	253	ASP	-1	-0.801	-0.871	14.715	19.358	19.358	0.000	0.000	0.000	0.000
252	X	254	ALA	0	-0.028	-0.033	10.486	1.804	1.804	0.000	0.000	0.000	0.000
253	X	255	PHE	0	-0.026	0.001	9.998	-2.680	-2.680	0.000	0.000	0.000	0.000
254	X	256	LEU	0	0.012	-0.001	9.318	3.733	3.733	0.000	0.000	0.000	0.000
255	X	257	TRP	0	-0.012	0.013	9.680	-1.493	-1.493	0.000	0.000	0.000	0.000
256	X	258	ILE	0	-0.003	0.002	11.333	0.214	0.214	0.000	0.000	0.000	0.000
257	X	259	LYS	1	0.834	0.912	14.502	-16.088	-16.088	0.000	0.000	0.000	0.000
258	X	260	LEU	0	0.002	0.008	14.157	1.627	1.627	0.000	0.000	0.000	0.000
259	X	261	PRO	0	-0.019	-0.015	12.635	-1.679	-1.679	0.000	0.000	0.000	0.000
260	X	262	GLY	0	0.014	-0.009	15.547	0.425	0.425	0.000	0.000	0.000	0.000
261	X	263	GLU	-1	-0.881	-0.915	18.062	15.964	15.964	0.000	0.000	0.000	0.000
262	X	264	ALA	0	-0.018	0.009	20.170	0.118	0.118	0.000	0.000	0.000	0.000
263	X	265	ASP	-1	-0.800	-0.906	22.516	14.633	14.633	0.000	0.000	0.000	0.000
264	X	266	GLY	0	-0.042	-0.017	24.795	-0.284	-0.284	0.000	0.000	0.000	0.000
265	X	268	ILE	0	-0.033	-0.010	24.282	-0.315	-0.315	0.000	0.000	0.000	0.000
266	X	269	ALA	0	-0.028	-0.018	26.544	-0.115	-0.115	0.000	0.000	0.000	0.000
267	X	270	GLY	0	0.025	0.019	28.337	-0.032	-0.032	0.000	0.000	0.000	0.000
268	X	271	ALA	0	0.022	-0.007	25.554	0.404	0.404	0.000	0.000	0.000	0.000
269	X	272	GLY	0	0.003	0.006	22.004	-0.194	-0.194	0.000	0.000	0.000	0.000
270	X	273	GLN	0	-0.031	-0.004	22.117	0.469	0.469	0.000	0.000	0.000	0.000
271	X	274	PHE	0	0.009	0.005	16.780	0.317	0.317	0.000	0.000	0.000	0.000
272	X	275	VAL	0	0.004	0.010	21.511	-0.644	-0.644	0.000	0.000	0.000	0.000
273	X	276	PRO	0	0.002	0.002	20.470	0.467	0.467	0.000	0.000	0.000	0.000
274	X	277	GLN	0	-0.014	-0.024	20.844	0.635	0.635	0.000	0.000	0.000	0.000
275	X	278	ALA	0	0.056	0.029	22.072	0.230	0.230	0.000	0.000	0.000	0.000
276	X	279	ALA	0	0.022	0.005	16.981	0.548	0.548	0.000	0.000	0.000	0.000
277	X	280	TYR	0	-0.025	-0.017	17.275	0.832	0.832	0.000	0.000	0.000	0.000
278	X	281	GLU	-1	-0.858	-0.923	18.601	13.669	13.669	0.000	0.000	0.000	0.000
279	X	282	MET	0	-0.019	0.001	17.064	0.178	0.178	0.000	0.000	0.000	0.000
280	X	283	ALA	0	0.009	0.000	14.313	1.070	1.070	0.000	0.000	0.000	0.000
281	X	284	ILE	0	-0.067	-0.039	15.101	1.050	1.050	0.000	0.000	0.000	0.000
282	X	285	ALA	0	-0.030	0.004	17.559	-0.382	-0.382	0.000	0.000	0.000	0.000
283	X	286	ALA	0	-0.029	0.007	13.655	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:2:ASP)