FMO DATABASE

FMODB ID: J3599

Calculation Name: 3VX8-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VX8

Chain ID: D

ChEMBL ID:

UniProt ID: Q0WWQ1

Base Structure: X-ray

Registration Date: 2023-06-20

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	305
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4475933.772921
FMO2-HF: Nuclear repulsion	4357145.81594
FMO2-HF: Total energy	-118787.956981
FMO2-MP2: Total energy	-119138.226535

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(D:9:ILE)

Summations of interaction energy for fragment #1(D:9:ILE)

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.
-8.816	-2.748	1.748	-2.819	-4.997	-0.013

Interaction energy analysis for fragmet #1(D:9:ILE)

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 : -0.002

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	D	11	LEU	0	0.026	0.005	2.749	-3.620	-0.881	0.468	-1.491	-1.716	-0.008
4	D	12	GLN	0	-0.041	-0.022	4.685	0.480	0.635	-0.001	-0.005	-0.149	0.000
5	D	13	PHE	0	0.048	0.021	6.643	-0.056	-0.056	0.000	0.000	0.000	0.000
6	D	14	ALA	0	0.027	0.013	10.097	0.115	0.115	0.000	0.000	0.000	0.000
7	D	15	PRO	0	-0.063	-0.045	12.692	0.007	0.007	0.000	0.000	0.000	0.000
8	D	16	LEU	0	0.047	0.031	15.859	-0.011	-0.011	0.000	0.000	0.000	0.000
9	D	17	ASN	0	-0.073	-0.024	18.972	0.040	0.040	0.000	0.000	0.000	0.000
10	D	18	SER	0	-0.029	-0.040	22.148	-0.009	-0.009	0.000	0.000	0.000	0.000
11	D	19	SER	0	-0.020	-0.012	25.882	0.004	0.004	0.000	0.000	0.000	0.000
12	D	20	VAL	0	-0.015	-0.009	28.907	-0.002	-0.002	0.000	0.000	0.000	0.000
13	D	21	ASP	-1	-0.817	-0.898	32.483	-0.052	-0.052	0.000	0.000	0.000	0.000
14	D	22	GLU	-1	-0.910	-0.970	35.550	-0.032	-0.032	0.000	0.000	0.000	0.000
15	D	23	GLY	0	0.080	0.037	38.835	0.004	0.004	0.000	0.000	0.000	0.000
16	D	24	PHE	0	0.000	0.023	35.618	0.003	0.003	0.000	0.000	0.000	0.000
17	D	25	TRP	0	0.043	0.008	34.367	0.004	0.004	0.000	0.000	0.000	0.000
18	D	26	HIS	0	-0.018	0.019	39.713	0.003	0.003	0.000	0.000	0.000	0.000
19	D	27	SER	0	0.013	0.000	41.218	0.002	0.002	0.000	0.000	0.000	0.000
20	D	28	PHE	0	0.009	-0.007	39.560	0.002	0.002	0.000	0.000	0.000	0.000
21	D	29	SER	0	-0.039	-0.040	41.710	0.004	0.004	0.000	0.000	0.000	0.000
22	D	30	SER	0	0.019	0.004	44.338	0.002	0.002	0.000	0.000	0.000	0.000
23	D	31	LEU	0	-0.004	0.007	42.111	0.001	0.001	0.000	0.000	0.000	0.000
24	D	32	LYS	1	0.777	0.851	43.742	0.009	0.009	0.000	0.000	0.000	0.000
25	D	33	LEU	0	-0.052	-0.034	45.746	0.002	0.002	0.000	0.000	0.000	0.000
26	D	34	ASP	-1	-0.912	-0.952	49.268	-0.018	-0.018	0.000	0.000	0.000	0.000
27	D	35	LYS	1	0.883	0.946	45.956	0.024	0.024	0.000	0.000	0.000	0.000
28	D	36	LEU	0	-0.045	-0.009	43.066	0.001	0.001	0.000	0.000	0.000	0.000
29	D	37	GLY	0	0.058	0.039	47.692	0.002	0.002	0.000	0.000	0.000	0.000
30	D	38	ILE	0	-0.022	-0.014	48.176	0.000	0.000	0.000	0.000	0.000	0.000
31	D	39	ASP	-1	-0.816	-0.880	45.223	-0.007	-0.007	0.000	0.000	0.000	0.000
32	D	40	ASP	-1	-0.854	-0.932	41.778	0.001	0.001	0.000	0.000	0.000	0.000
33	D	41	SER	0	-0.037	-0.032	40.908	0.002	0.002	0.000	0.000	0.000	0.000
34	D	42	PRO	0	-0.091	-0.041	36.549	-0.002	-0.002	0.000	0.000	0.000	0.000
35	D	43	ILE	0	0.008	0.003	37.625	-0.001	-0.001	0.000	0.000	0.000	0.000
36	D	44	SER	0	-0.018	-0.012	35.436	-0.001	-0.001	0.000	0.000	0.000	0.000
37	D	45	ILE	0	-0.047	-0.024	32.339	0.001	0.001	0.000	0.000	0.000	0.000
38	D	46	THR	0	0.004	0.009	32.818	-0.003	-0.003	0.000	0.000	0.000	0.000
39	D	47	GLY	0	-0.022	-0.004	29.494	0.003	0.003	0.000	0.000	0.000	0.000
40	D	48	PHE	0	0.007	-0.004	29.728	-0.003	-0.003	0.000	0.000	0.000	0.000
41	D	49	TYR	0	-0.039	-0.021	21.537	0.009	0.009	0.000	0.000	0.000	0.000
42	D	50	GLY	0	0.068	0.041	25.091	0.007	0.007	0.000	0.000	0.000	0.000
43	D	51	PRO	0	0.024	0.024	22.017	-0.008	-0.008	0.000	0.000	0.000	0.000
44	D	52	CYS	0	-0.067	-0.013	20.011	0.029	0.029	0.000	0.000	0.000	0.000
45	D	53	GLY	0	0.052	0.040	22.093	-0.009	-0.009	0.000	0.000	0.000	0.000
46	D	54	HIS	0	0.001	-0.012	23.575	0.005	0.005	0.000	0.000	0.000	0.000
47	D	55	PRO	0	0.051	0.023	20.758	-0.011	-0.011	0.000	0.000	0.000	0.000
48	D	56	GLN	0	-0.047	-0.037	19.976	-0.008	-0.008	0.000	0.000	0.000	0.000
49	D	57	VAL	0	-0.041	-0.022	21.918	0.013	0.013	0.000	0.000	0.000	0.000
50	D	58	SER	0	-0.015	-0.021	19.155	-0.002	-0.002	0.000	0.000	0.000	0.000
51	D	59	ASN	0	-0.023	-0.002	21.195	0.034	0.034	0.000	0.000	0.000	0.000
52	D	60	HIS	0	-0.038	-0.035	21.881	-0.003	-0.003	0.000	0.000	0.000	0.000
53	D	61	LEU	0	-0.018	0.007	23.856	-0.002	-0.002	0.000	0.000	0.000	0.000
54	D	62	THR	0	-0.071	-0.057	25.458	0.013	0.013	0.000	0.000	0.000	0.000
55	D	63	LEU	0	-0.005	-0.010	29.099	-0.001	-0.001	0.000	0.000	0.000	0.000
56	D	64	LEU	0	0.037	0.014	32.477	0.002	0.002	0.000	0.000	0.000	0.000
57	D	65	SER	0	0.023	-0.003	36.043	0.002	0.002	0.000	0.000	0.000	0.000
58	D	66	GLU	-1	-0.857	-0.943	37.530	-0.063	-0.063	0.000	0.000	0.000	0.000
59	D	67	SER	0	-0.032	-0.009	33.894	-0.002	-0.002	0.000	0.000	0.000	0.000
60	D	68	LEU	0	-0.036	-0.010	36.286	0.003	0.003	0.000	0.000	0.000	0.000
61	D	69	PRO	0	-0.009	0.005	39.361	0.000	0.000	0.000	0.000	0.000	0.000
62	D	82	GLY	0	0.056	0.033	35.423	0.003	0.003	0.000	0.000	0.000	0.000
63	D	83	ASN	0	-0.118	-0.092	34.215	-0.001	-0.001	0.000	0.000	0.000	0.000
64	D	84	ARG	1	0.862	0.914	31.007	0.142	0.142	0.000	0.000	0.000	0.000
65	D	85	ASN	0	-0.031	-0.013	29.921	-0.015	-0.015	0.000	0.000	0.000	0.000
66	D	86	LYS	1	0.815	0.912	30.285	0.083	0.083	0.000	0.000	0.000	0.000
67	D	87	CYS	0	0.022	0.021	27.474	0.004	0.004	0.000	0.000	0.000	0.000
68	D	88	PRO	0	0.017	-0.002	28.992	0.000	0.000	0.000	0.000	0.000	0.000
69	D	89	VAL	0	0.008	0.016	25.914	-0.008	-0.008	0.000	0.000	0.000	0.000
70	D	90	PRO	0	-0.005	0.015	28.473	0.010	0.010	0.000	0.000	0.000	0.000
71	D	91	GLY	0	0.051	0.005	29.002	-0.004	-0.004	0.000	0.000	0.000	0.000
72	D	92	ILE	0	-0.087	-0.040	30.540	0.005	0.005	0.000	0.000	0.000	0.000
73	D	93	LEU	0	0.013	0.014	31.881	0.000	0.000	0.000	0.000	0.000	0.000
74	D	94	TYR	0	-0.005	-0.016	32.610	0.004	0.004	0.000	0.000	0.000	0.000
75	D	95	ASN	0	0.034	0.020	35.747	0.001	0.001	0.000	0.000	0.000	0.000
76	D	96	THR	0	-0.009	-0.008	37.995	0.000	0.000	0.000	0.000	0.000	0.000
77	D	97	ASN	0	0.003	-0.006	40.473	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	98	THR	0	-0.067	-0.043	42.730	0.000	0.000	0.000	0.000	0.000	0.000
79	D	99	VAL	0	0.056	0.033	39.312	0.000	0.000	0.000	0.000	0.000	0.000
80	D	100	GLU	-1	-0.848	-0.916	39.299	0.019	0.019	0.000	0.000	0.000	0.000
81	D	101	SER	0	-0.016	-0.015	39.910	0.004	0.004	0.000	0.000	0.000	0.000
82	D	102	PHE	0	0.018	0.026	32.471	0.003	0.003	0.000	0.000	0.000	0.000
83	D	103	ASN	0	-0.023	-0.012	35.283	0.002	0.002	0.000	0.000	0.000	0.000
84	D	104	LYS	1	0.934	0.955	35.064	-0.029	-0.029	0.000	0.000	0.000	0.000
85	D	105	LEU	0	0.031	0.046	33.958	0.003	0.003	0.000	0.000	0.000	0.000
86	D	106	ASP	-1	-0.760	-0.843	31.153	0.053	0.053	0.000	0.000	0.000	0.000
87	D	107	LYS	1	0.837	0.905	28.065	-0.037	-0.037	0.000	0.000	0.000	0.000
88	D	108	GLN	0	0.004	0.009	25.678	0.002	0.002	0.000	0.000	0.000	0.000
89	D	109	SER	0	-0.020	-0.047	27.506	-0.006	-0.006	0.000	0.000	0.000	0.000
90	D	110	LEU	0	0.041	0.023	29.957	-0.005	-0.005	0.000	0.000	0.000	0.000
91	D	111	LEU	0	-0.009	-0.003	22.083	-0.008	-0.008	0.000	0.000	0.000	0.000
92	D	112	LYS	1	0.893	0.940	23.820	-0.101	-0.101	0.000	0.000	0.000	0.000
93	D	113	ALA	0	0.032	0.022	26.598	-0.005	-0.005	0.000	0.000	0.000	0.000
94	D	114	GLU	-1	-0.769	-0.872	27.507	-0.028	-0.028	0.000	0.000	0.000	0.000
95	D	115	ALA	0	0.029	0.017	23.387	-0.011	-0.011	0.000	0.000	0.000	0.000
96	D	116	ASN	0	-0.042	-0.022	25.204	-0.010	-0.010	0.000	0.000	0.000	0.000
97	D	117	LYS	1	0.883	0.934	27.604	0.016	0.016	0.000	0.000	0.000	0.000
98	D	118	ILE	0	0.033	0.028	22.942	-0.004	-0.004	0.000	0.000	0.000	0.000
99	D	119	TRP	0	-0.021	-0.022	20.810	-0.015	-0.015	0.000	0.000	0.000	0.000
100	D	120	GLU	-1	-0.867	-0.930	25.771	-0.034	-0.034	0.000	0.000	0.000	0.000
101	D	121	ASP	-1	-0.846	-0.900	28.059	-0.063	-0.063	0.000	0.000	0.000	0.000
102	D	122	ILE	0	-0.056	-0.017	21.977	-0.011	-0.011	0.000	0.000	0.000	0.000
103	D	123	GLN	0	0.012	0.007	23.814	-0.009	-0.009	0.000	0.000	0.000	0.000
104	D	124	SER	0	-0.065	-0.050	27.883	-0.002	-0.002	0.000	0.000	0.000	0.000
105	D	125	GLY	0	0.029	0.020	28.763	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	126	LYS	1	0.850	0.908	29.813	0.042	0.042	0.000	0.000	0.000	0.000
107	D	127	ALA	0	-0.027	-0.023	25.586	-0.004	-0.004	0.000	0.000	0.000	0.000
108	D	128	LEU	0	-0.077	-0.025	26.355	-0.017	-0.017	0.000	0.000	0.000	0.000
109	D	129	GLU	-1	-0.877	-0.933	28.023	-0.095	-0.095	0.000	0.000	0.000	0.000
110	D	130	ASP	-1	-0.783	-0.870	29.812	-0.117	-0.117	0.000	0.000	0.000	0.000
111	D	131	PRO	0	-0.007	0.015	24.479	0.004	0.004	0.000	0.000	0.000	0.000
112	D	132	SER	0	-0.063	-0.068	25.086	-0.008	-0.008	0.000	0.000	0.000	0.000
113	D	133	VAL	0	-0.002	-0.013	26.686	0.003	0.003	0.000	0.000	0.000	0.000
114	D	134	LEU	0	-0.011	0.006	21.178	0.007	0.007	0.000	0.000	0.000	0.000
115	D	135	PRO	0	-0.072	-0.033	21.511	0.002	0.002	0.000	0.000	0.000	0.000
116	D	136	ARG	1	0.896	0.945	22.486	0.064	0.064	0.000	0.000	0.000	0.000
117	D	137	PHE	0	-0.055	-0.023	23.895	0.001	0.001	0.000	0.000	0.000	0.000
118	D	138	LEU	0	-0.034	-0.007	26.094	0.006	0.006	0.000	0.000	0.000	0.000
119	D	139	VAL	0	-0.010	0.002	27.784	-0.001	-0.001	0.000	0.000	0.000	0.000
120	D	140	ILE	0	-0.005	0.014	30.173	0.004	0.004	0.000	0.000	0.000	0.000
121	D	141	SER	0	-0.024	-0.065	32.526	-0.002	-0.002	0.000	0.000	0.000	0.000
122	D	142	PHE	0	-0.014	0.004	35.270	0.003	0.003	0.000	0.000	0.000	0.000
123	D	143	ALA	0	0.062	0.026	38.486	-0.002	-0.002	0.000	0.000	0.000	0.000
124	D	144	ASP	-1	-0.804	-0.880	41.062	0.000	0.000	0.000	0.000	0.000	0.000
125	D	145	LEU	0	0.018	-0.007	43.949	-0.001	-0.001	0.000	0.000	0.000	0.000
126	D	146	LYS	1	0.897	0.948	46.454	0.001	0.001	0.000	0.000	0.000	0.000
127	D	147	LYS	1	0.824	0.904	45.212	-0.002	-0.002	0.000	0.000	0.000	0.000
128	D	148	TRP	0	0.051	0.032	44.506	0.000	0.000	0.000	0.000	0.000	0.000
129	D	149	SER	0	-0.019	0.002	40.810	-0.001	-0.001	0.000	0.000	0.000	0.000
130	D	150	PHE	0	0.030	0.020	37.648	0.002	0.002	0.000	0.000	0.000	0.000
131	D	151	ARG	1	0.866	0.920	33.968	-0.016	-0.016	0.000	0.000	0.000	0.000
132	D	152	TYR	0	0.045	0.012	29.453	0.003	0.003	0.000	0.000	0.000	0.000
133	D	153	TRP	0	-0.060	-0.051	24.908	0.008	0.008	0.000	0.000	0.000	0.000
134	D	154	PHE	0	0.097	0.051	25.398	0.002	0.002	0.000	0.000	0.000	0.000
135	D	155	ALA	0	-0.011	-0.016	23.591	0.010	0.010	0.000	0.000	0.000	0.000
136	D	156	PHE	0	0.041	0.015	20.271	-0.006	-0.006	0.000	0.000	0.000	0.000
137	D	157	PRO	0	-0.047	-0.020	20.135	-0.004	-0.004	0.000	0.000	0.000	0.000
138	D	158	ALA	0	0.057	0.040	16.762	-0.013	-0.013	0.000	0.000	0.000	0.000
139	D	159	PHE	0	0.025	0.002	17.622	0.033	0.033	0.000	0.000	0.000	0.000
140	D	160	VAL	0	-0.072	-0.028	13.527	-0.045	-0.045	0.000	0.000	0.000	0.000
141	D	161	LEU	0	-0.023	-0.012	12.881	0.024	0.024	0.000	0.000	0.000	0.000
142	D	162	ASP	-1	-0.761	-0.854	13.492	0.231	0.231	0.000	0.000	0.000	0.000
143	D	163	PRO	0	0.008	0.013	11.011	0.117	0.117	0.000	0.000	0.000	0.000
144	D	164	PRO	0	-0.059	-0.032	8.034	-0.140	-0.140	0.000	0.000	0.000	0.000
145	D	165	VAL	0	0.035	0.024	7.832	0.211	0.211	0.000	0.000	0.000	0.000
146	D	166	SER	0	0.017	0.016	2.944	-0.141	0.437	0.042	-0.194	-0.426	0.000
147	D	167	LEU	0	-0.045	-0.024	2.580	-0.445	0.766	1.187	-0.484	-1.914	-0.001
148	D	168	ILE	0	-0.039	-0.011	3.412	-3.557	-2.301	0.053	-0.642	-0.668	-0.004
149	D	169	GLU	-1	-0.843	-0.929	4.843	-1.140	-1.011	-0.001	-0.003	-0.124	0.000
150	D	170	LEU	0	-0.051	-0.029	6.775	0.064	0.064	0.000	0.000	0.000	0.000
151	D	171	LYS	1	0.833	0.930	8.931	0.843	0.843	0.000	0.000	0.000	0.000
152	D	172	PRO	0	0.045	0.023	12.189	0.011	0.011	0.000	0.000	0.000	0.000
153	D	173	ALA	0	0.008	0.004	15.477	-0.018	-0.018	0.000	0.000	0.000	0.000
154	D	174	SER	0	-0.019	-0.048	17.878	0.008	0.008	0.000	0.000	0.000	0.000
155	D	175	GLU	-1	-0.927	-0.927	15.138	-0.408	-0.408	0.000	0.000	0.000	0.000
156	D	176	TYR	0	-0.066	-0.036	14.559	-0.026	-0.026	0.000	0.000	0.000	0.000
157	D	177	PHE	0	-0.037	-0.016	17.007	0.016	0.016	0.000	0.000	0.000	0.000
158	D	178	SER	0	0.036	0.019	20.695	0.010	0.010	0.000	0.000	0.000	0.000
159	D	179	SER	0	0.019	-0.015	23.563	0.002	0.002	0.000	0.000	0.000	0.000
160	D	180	GLU	-1	-0.868	-0.923	26.158	-0.178	-0.178	0.000	0.000	0.000	0.000
161	D	181	GLU	-1	-0.756	-0.862	22.616	-0.326	-0.326	0.000	0.000	0.000	0.000
162	D	182	ALA	0	-0.026	-0.007	23.845	0.000	0.000	0.000	0.000	0.000	0.000
163	D	183	GLU	-1	-0.907	-0.944	25.169	-0.173	-0.173	0.000	0.000	0.000	0.000
164	D	184	SER	0	0.012	0.014	28.408	0.009	0.009	0.000	0.000	0.000	0.000
165	D	185	VAL	0	0.003	-0.013	23.398	0.008	0.008	0.000	0.000	0.000	0.000
166	D	186	SER	0	-0.007	-0.009	26.569	-0.002	-0.002	0.000	0.000	0.000	0.000
167	D	187	ALA	0	-0.040	-0.013	27.796	0.009	0.009	0.000	0.000	0.000	0.000
168	D	188	ALA	0	0.065	0.038	28.380	0.005	0.005	0.000	0.000	0.000	0.000
169	D	189	CYS	0	-0.098	-0.048	25.402	-0.006	-0.006	0.000	0.000	0.000	0.000
170	D	190	ASN	0	0.021	-0.006	28.049	0.004	0.004	0.000	0.000	0.000	0.000
171	D	191	ASP	-1	-0.872	-0.935	31.010	-0.142	-0.142	0.000	0.000	0.000	0.000
172	D	192	TRP	0	-0.049	-0.025	27.950	0.010	0.010	0.000	0.000	0.000	0.000
173	D	193	ARG	1	0.734	0.842	27.306	0.181	0.181	0.000	0.000	0.000	0.000
174	D	194	ASP	-1	-0.827	-0.898	31.369	-0.128	-0.128	0.000	0.000	0.000	0.000
175	D	195	SER	0	-0.033	-0.011	34.666	0.013	0.013	0.000	0.000	0.000	0.000
176	D	196	ASP	-1	-0.849	-0.923	34.835	-0.100	-0.100	0.000	0.000	0.000	0.000
177	D	197	LEU	0	-0.056	-0.030	35.625	-0.002	-0.002	0.000	0.000	0.000	0.000
178	D	198	THR	0	-0.028	-0.019	31.429	0.001	0.001	0.000	0.000	0.000	0.000
179	D	199	THR	0	-0.017	0.006	30.671	-0.010	-0.010	0.000	0.000	0.000	0.000
180	D	200	ASP	-1	-0.883	-0.949	29.540	-0.126	-0.126	0.000	0.000	0.000	0.000
181	D	201	VAL	0	0.033	0.035	27.728	0.002	0.002	0.000	0.000	0.000	0.000
182	D	202	PRO	0	-0.021	-0.014	23.859	-0.013	-0.013	0.000	0.000	0.000	0.000
183	D	203	PHE	0	-0.018	-0.036	19.249	-0.029	-0.029	0.000	0.000	0.000	0.000
184	D	204	PHE	0	0.014	0.016	22.804	0.015	0.015	0.000	0.000	0.000	0.000
185	D	205	LEU	0	0.017	0.010	21.788	-0.032	-0.032	0.000	0.000	0.000	0.000
186	D	206	VAL	0	-0.002	-0.006	21.693	0.020	0.020	0.000	0.000	0.000	0.000
187	D	207	SER	0	-0.017	-0.012	22.977	-0.012	-0.012	0.000	0.000	0.000	0.000
188	D	208	VAL	0	0.012	-0.013	23.627	0.014	0.014	0.000	0.000	0.000	0.000
189	D	209	SER	0	0.052	0.039	25.960	-0.005	-0.005	0.000	0.000	0.000	0.000
190	D	210	SER	0	-0.019	-0.051	26.850	-0.015	-0.015	0.000	0.000	0.000	0.000
191	D	211	ASP	-1	-0.923	-0.951	28.013	-0.149	-0.149	0.000	0.000	0.000	0.000
192	D	212	SER	0	-0.025	-0.016	27.165	0.001	0.001	0.000	0.000	0.000	0.000
193	D	213	LYS	1	0.842	0.922	27.948	0.152	0.152	0.000	0.000	0.000	0.000
194	D	214	ALA	0	-0.006	-0.010	26.452	-0.003	-0.003	0.000	0.000	0.000	0.000
195	D	215	SER	0	-0.022	-0.005	27.953	0.019	0.019	0.000	0.000	0.000	0.000
196	D	216	ILE	0	-0.001	0.009	25.515	-0.015	-0.015	0.000	0.000	0.000	0.000
197	D	217	ARG	1	0.887	0.944	27.200	0.184	0.184	0.000	0.000	0.000	0.000
198	D	218	HIS	0	0.066	0.027	27.181	-0.019	-0.019	0.000	0.000	0.000	0.000
199	D	219	LEU	0	0.003	-0.014	22.605	-0.004	-0.004	0.000	0.000	0.000	0.000
200	D	220	LYS	1	0.816	0.897	26.516	0.107	0.107	0.000	0.000	0.000	0.000
201	D	221	ASP	-1	-0.817	-0.906	29.117	-0.137	-0.137	0.000	0.000	0.000	0.000
202	D	222	LEU	0	0.004	0.023	22.774	-0.006	-0.006	0.000	0.000	0.000	0.000
203	D	223	GLU	-1	-0.768	-0.883	26.716	-0.134	-0.134	0.000	0.000	0.000	0.000
204	D	224	ALA	0	-0.051	-0.015	28.663	0.010	0.010	0.000	0.000	0.000	0.000
205	D	225	CYS	0	-0.112	-0.051	27.389	-0.004	-0.004	0.000	0.000	0.000	0.000
206	D	226	GLN	0	0.010	0.013	22.268	-0.004	-0.004	0.000	0.000	0.000	0.000
207	D	227	GLY	0	0.017	0.001	25.962	0.019	0.019	0.000	0.000	0.000	0.000
208	D	228	ASP	-1	-0.920	-0.958	26.114	-0.167	-0.167	0.000	0.000	0.000	0.000
209	D	229	HIS	0	-0.020	-0.010	26.888	-0.006	-0.006	0.000	0.000	0.000	0.000
210	D	230	GLN	0	-0.056	-0.002	25.888	0.008	0.008	0.000	0.000	0.000	0.000
211	D	231	LYS	1	0.845	0.924	19.460	0.369	0.369	0.000	0.000	0.000	0.000
212	D	232	LEU	0	0.002	-0.005	20.692	0.019	0.019	0.000	0.000	0.000	0.000
213	D	233	LEU	0	-0.033	-0.011	16.011	-0.050	-0.050	0.000	0.000	0.000	0.000
214	D	234	PHE	0	0.032	0.019	17.167	0.042	0.042	0.000	0.000	0.000	0.000
215	D	235	GLY	0	-0.004	0.006	17.645	-0.059	-0.059	0.000	0.000	0.000	0.000
216	D	236	PHE	0	0.013	-0.011	14.788	0.026	0.026	0.000	0.000	0.000	0.000
217	D	237	TYR	0	0.016	0.014	19.758	-0.031	-0.031	0.000	0.000	0.000	0.000
218	D	238	ASP	-1	-0.682	-0.818	15.058	-0.454	-0.454	0.000	0.000	0.000	0.000
219	D	239	PRO	0	0.007	0.006	17.747	0.008	0.008	0.000	0.000	0.000	0.000
220	D	240	CYS	0	-0.080	-0.020	13.786	0.038	0.038	0.000	0.000	0.000	0.000
221	D	241	HIS	0	0.131	0.046	17.273	-0.026	-0.026	0.000	0.000	0.000	0.000
222	D	242	LEU	0	-0.055	-0.029	12.644	-0.006	-0.006	0.000	0.000	0.000	0.000
223	D	243	PRO	0	0.049	0.025	12.828	-0.050	-0.050	0.000	0.000	0.000	0.000
224	D	244	SER	0	0.001	-0.004	7.923	-0.026	-0.026	0.000	0.000	0.000	0.000
225	D	245	ASN	0	-0.064	-0.032	7.623	-0.164	-0.164	0.000	0.000	0.000	0.000
226	D	246	PRO	0	0.074	0.057	8.686	0.102	0.102	0.000	0.000	0.000	0.000
227	D	247	GLY	0	-0.003	-0.020	11.678	0.056	0.056	0.000	0.000	0.000	0.000
228	D	248	TRP	0	-0.062	-0.052	13.221	-0.029	-0.029	0.000	0.000	0.000	0.000
229	D	249	PRO	0	0.019	0.000	15.260	0.002	0.002	0.000	0.000	0.000	0.000
230	D	250	LEU	0	0.030	0.037	11.205	0.021	0.021	0.000	0.000	0.000	0.000
231	D	251	ARG	1	0.827	0.917	11.899	0.132	0.132	0.000	0.000	0.000	0.000
232	D	252	ASN	0	0.025	-0.014	14.700	0.019	0.019	0.000	0.000	0.000	0.000
233	D	253	TYR	0	-0.011	0.009	16.873	0.021	0.021	0.000	0.000	0.000	0.000
234	D	254	LEU	0	0.036	0.012	11.636	0.007	0.007	0.000	0.000	0.000	0.000
235	D	255	ALA	0	-0.027	-0.006	16.091	0.034	0.034	0.000	0.000	0.000	0.000
236	D	256	LEU	0	0.016	0.014	18.411	0.024	0.024	0.000	0.000	0.000	0.000
237	D	257	ILE	0	-0.009	-0.004	17.245	0.016	0.016	0.000	0.000	0.000	0.000
238	D	258	ARG	1	0.785	0.864	15.301	-0.021	-0.021	0.000	0.000	0.000	0.000
239	D	259	SER	0	0.025	-0.003	18.329	0.020	0.020	0.000	0.000	0.000	0.000
240	D	260	ARG	1	0.811	0.907	21.921	0.132	0.132	0.000	0.000	0.000	0.000
241	D	261	TRP	0	-0.063	-0.064	21.234	-0.005	-0.005	0.000	0.000	0.000	0.000
242	D	262	ASN	0	-0.034	-0.001	19.207	0.012	0.012	0.000	0.000	0.000	0.000
243	D	263	LEU	0	0.020	0.024	16.214	0.004	0.004	0.000	0.000	0.000	0.000
244	D	264	GLU	-1	-0.894	-0.928	13.300	-0.095	-0.095	0.000	0.000	0.000	0.000
245	D	265	THR	0	-0.041	-0.027	10.932	-0.062	-0.062	0.000	0.000	0.000	0.000
246	D	266	VAL	0	-0.002	-0.009	12.002	0.080	0.080	0.000	0.000	0.000	0.000
247	D	267	TRP	0	0.056	0.028	12.206	-0.195	-0.195	0.000	0.000	0.000	0.000
248	D	268	PHE	0	-0.035	-0.027	9.173	0.099	0.099	0.000	0.000	0.000	0.000
249	D	269	PHE	0	0.040	-0.003	14.491	-0.049	-0.049	0.000	0.000	0.000	0.000
250	D	270	CYS	0	-0.050	-0.011	13.791	0.020	0.020	0.000	0.000	0.000	0.000
251	D	271	TYR	0	-0.017	-0.007	16.454	0.002	0.002	0.000	0.000	0.000	0.000
252	D	272	ARG	1	0.762	0.857	13.738	0.475	0.475	0.000	0.000	0.000	0.000
253	D	273	GLU	-1	-0.764	-0.854	21.160	-0.193	-0.193	0.000	0.000	0.000	0.000
254	D	274	SER	0	-0.009	-0.005	24.133	0.007	0.007	0.000	0.000	0.000	0.000
255	D	275	ARG	1	0.878	0.925	26.415	0.152	0.152	0.000	0.000	0.000	0.000
256	D	276	GLY	0	0.035	0.032	29.074	0.010	0.010	0.000	0.000	0.000	0.000
257	D	277	PHE	0	0.004	0.015	28.990	0.006	0.006	0.000	0.000	0.000	0.000
258	D	278	ALA	0	0.062	0.033	25.375	-0.010	-0.010	0.000	0.000	0.000	0.000
259	D	279	ASP	-1	-0.869	-0.945	22.960	-0.258	-0.258	0.000	0.000	0.000	0.000
260	D	280	LEU	0	0.004	-0.009	21.075	-0.029	-0.029	0.000	0.000	0.000	0.000
261	D	281	ASN	0	0.001	0.003	19.461	-0.047	-0.047	0.000	0.000	0.000	0.000
262	D	282	LEU	0	-0.053	-0.013	18.241	-0.022	-0.022	0.000	0.000	0.000	0.000
263	D	283	SER	0	-0.085	-0.055	17.233	-0.033	-0.033	0.000	0.000	0.000	0.000
264	D	284	LEU	0	-0.007	-0.008	11.322	-0.020	-0.020	0.000	0.000	0.000	0.000
265	D	285	VAL	0	-0.013	-0.005	13.982	0.047	0.047	0.000	0.000	0.000	0.000
266	D	286	GLY	0	0.029	0.008	10.284	-0.104	-0.104	0.000	0.000	0.000	0.000
267	D	287	GLN	0	-0.007	0.015	8.822	0.300	0.300	0.000	0.000	0.000	0.000
268	D	288	ALA	0	-0.008	-0.012	7.529	-0.581	-0.581	0.000	0.000	0.000	0.000
269	D	289	SER	0	0.023	0.017	7.013	0.186	0.186	0.000	0.000	0.000	0.000
270	D	290	ILE	0	-0.048	-0.031	8.409	0.034	0.034	0.000	0.000	0.000	0.000
271	D	291	THR	0	-0.003	-0.016	9.829	0.050	0.050	0.000	0.000	0.000	0.000
272	D	292	LEU	0	0.042	0.020	11.978	0.047	0.047	0.000	0.000	0.000	0.000
273	D	293	SER	0	-0.045	-0.039	15.058	0.040	0.040	0.000	0.000	0.000	0.000
274	D	294	SER	0	0.015	-0.002	16.954	-0.032	-0.032	0.000	0.000	0.000	0.000
275	D	295	GLY	0	-0.024	0.015	19.344	0.003	0.003	0.000	0.000	0.000	0.000
276	D	296	GLU	-1	-0.906	-0.971	20.958	0.082	0.082	0.000	0.000	0.000	0.000
277	D	297	SER	0	-0.085	-0.029	18.551	-0.005	-0.005	0.000	0.000	0.000	0.000
278	D	298	ALA	0	0.019	0.007	20.797	-0.015	-0.015	0.000	0.000	0.000	0.000
279	D	299	GLU	-1	-0.889	-0.944	23.121	0.016	0.016	0.000	0.000	0.000	0.000
280	D	300	THR	0	-0.063	-0.028	22.974	-0.001	-0.001	0.000	0.000	0.000	0.000
281	D	301	VAL	0	-0.009	-0.004	23.192	-0.001	-0.001	0.000	0.000	0.000	0.000
282	D	302	PRO	0	0.009	0.025	18.741	0.021	0.021	0.000	0.000	0.000	0.000
283	D	303	ASN	0	0.000	-0.013	19.291	-0.028	-0.028	0.000	0.000	0.000	0.000
284	D	304	SER	0	0.026	0.015	18.756	-0.001	-0.001	0.000	0.000	0.000	0.000
285	D	305	VAL	0	-0.051	-0.037	16.437	0.024	0.024	0.000	0.000	0.000	0.000
286	D	306	GLY	0	0.057	0.020	18.707	-0.026	-0.026	0.000	0.000	0.000	0.000
287	D	307	TRP	0	-0.053	-0.010	19.845	-0.012	-0.012	0.000	0.000	0.000	0.000
288	D	308	GLU	-1	-0.750	-0.841	21.133	-0.050	-0.050	0.000	0.000	0.000	0.000
289	D	309	LEU	0	-0.012	0.002	18.012	0.020	0.020	0.000	0.000	0.000	0.000
290	D	310	ASN	0	0.005	-0.002	22.441	-0.017	-0.017	0.000	0.000	0.000	0.000
291	D	311	LYS	1	0.992	0.975	23.936	0.021	0.021	0.000	0.000	0.000	0.000
292	D	312	GLY	0	0.054	0.030	20.747	0.009	0.009	0.000	0.000	0.000	0.000
293	D	313	LYS	1	0.853	0.940	21.193	-0.021	-0.021	0.000	0.000	0.000	0.000
294	D	314	ARG	1	0.986	0.991	19.756	-0.116	-0.116	0.000	0.000	0.000	0.000
295	D	315	VAL	0	0.004	0.000	24.581	0.006	0.006	0.000	0.000	0.000	0.000
296	D	316	PRO	0	-0.002	0.008	27.559	-0.006	-0.006	0.000	0.000	0.000	0.000
297	D	317	ARG	1	0.840	0.943	23.622	0.051	0.051	0.000	0.000	0.000	0.000
298	D	318	SER	0	-0.021	-0.025	30.621	0.004	0.004	0.000	0.000	0.000	0.000
299	D	319	ILE	0	0.008	0.020	34.359	0.000	0.000	0.000	0.000	0.000	0.000
300	D	320	SER	0	-0.021	-0.023	36.803	0.002	0.002	0.000	0.000	0.000	0.000
301	D	321	LEU	0	0.041	0.022	38.917	-0.002	-0.002	0.000	0.000	0.000	0.000
302	D	322	ALA	0	0.003	0.012	42.554	-0.001	-0.001	0.000	0.000	0.000	0.000
303	D	323	ASN	0	-0.036	-0.024	43.239	0.002	0.002	0.000	0.000	0.000	0.000
304	D	324	SER	0	-0.035	-0.001	42.701	0.000	0.000	0.000	0.000	0.000	0.000
305	D	325	MET	0	-0.008	0.012	44.795	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:9:ILE)