FMO DATABASE

FMODB ID: N1YGQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4462954.450873
FMO2-HF: Nuclear repulsion	4344167.679977
FMO2-HF: Total energy	-118786.770896
FMO2-MP2: Total energy	-119136.984261

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.
-7.605	-2.58	1.598	-2.332	-4.292	-0.011

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 : -0.006 / q_NPA : -0.011

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	0.010	-0.002	2.860	-3.054	-0.253	0.307	-1.430	-1.678	-0.006
4	D	12	GLN	0	-0.041	-0.018	4.914	0.644	0.644	0.000	0.000	0.000	0.000
5	D	13	PHE	0	0.036	0.006	6.804	-0.094	-0.094	0.000	0.000	0.000	0.000
6	D	14	ALA	0	0.013	0.010	10.371	0.103	0.103	0.000	0.000	0.000	0.000
7	D	15	PRO	0	-0.056	-0.040	12.998	0.006	0.006	0.000	0.000	0.000	0.000
8	D	16	LEU	0	0.031	0.026	16.157	-0.014	-0.014	0.000	0.000	0.000	0.000
9	D	17	ASN	0	-0.058	-0.025	19.145	0.040	0.040	0.000	0.000	0.000	0.000
10	D	18	SER	0	-0.038	-0.049	22.253	-0.009	-0.009	0.000	0.000	0.000	0.000
11	D	19	SER	0	-0.027	-0.015	25.888	0.005	0.005	0.000	0.000	0.000	0.000
12	D	20	VAL	0	-0.017	-0.008	29.085	-0.002	-0.002	0.000	0.000	0.000	0.000
13	D	21	ASP	-1	-0.839	-0.905	32.577	-0.054	-0.054	0.000	0.000	0.000	0.000
14	D	22	GLU	-1	-0.884	-0.964	35.459	-0.032	-0.032	0.000	0.000	0.000	0.000
15	D	23	GLY	0	0.061	0.025	38.649	0.004	0.004	0.000	0.000	0.000	0.000
16	D	24	PHE	0	-0.015	0.012	35.820	0.003	0.003	0.000	0.000	0.000	0.000
17	D	25	TRP	0	0.046	0.002	34.324	0.004	0.004	0.000	0.000	0.000	0.000
18	D	26	HIS	0	-0.019	0.022	39.861	0.004	0.004	0.000	0.000	0.000	0.000
19	D	27	SER	0	0.018	-0.009	41.612	0.002	0.002	0.000	0.000	0.000	0.000
20	D	28	PHE	0	0.008	-0.003	40.018	0.002	0.002	0.000	0.000	0.000	0.000
21	D	29	SER	0	-0.027	-0.028	42.172	0.003	0.003	0.000	0.000	0.000	0.000
22	D	30	SER	0	0.003	-0.001	44.812	0.002	0.002	0.000	0.000	0.000	0.000
23	D	31	LEU	0	-0.007	0.005	42.552	0.001	0.001	0.000	0.000	0.000	0.000
24	D	32	LYS	1	0.798	0.880	43.992	0.010	0.010	0.000	0.000	0.000	0.000
25	D	33	LEU	0	-0.055	-0.028	46.136	0.002	0.002	0.000	0.000	0.000	0.000
26	D	34	ASP	-1	-0.925	-0.943	49.586	-0.018	-0.018	0.000	0.000	0.000	0.000
27	D	35	LYS	1	0.903	0.954	45.989	0.026	0.026	0.000	0.000	0.000	0.000
28	D	36	LEU	0	-0.049	-0.020	43.275	0.001	0.001	0.000	0.000	0.000	0.000
29	D	37	GLY	0	0.067	0.039	47.843	0.002	0.002	0.000	0.000	0.000	0.000
30	D	38	ILE	0	-0.025	-0.027	47.955	0.000	0.000	0.000	0.000	0.000	0.000
31	D	39	ASP	-1	-0.825	-0.886	45.553	-0.009	-0.009	0.000	0.000	0.000	0.000
32	D	40	ASP	-1	-0.924	-0.964	42.185	0.000	0.000	0.000	0.000	0.000	0.000
33	D	41	SER	0	-0.047	-0.032	41.159	0.002	0.002	0.000	0.000	0.000	0.000
34	D	42	PRO	0	-0.069	-0.035	36.780	-0.002	-0.002	0.000	0.000	0.000	0.000
35	D	43	ILE	0	0.018	0.016	37.647	-0.001	-0.001	0.000	0.000	0.000	0.000
36	D	44	SER	0	-0.027	-0.009	35.677	-0.001	-0.001	0.000	0.000	0.000	0.000
37	D	45	ILE	0	-0.045	-0.020	32.437	0.001	0.001	0.000	0.000	0.000	0.000
38	D	46	THR	0	0.015	0.013	32.783	-0.003	-0.003	0.000	0.000	0.000	0.000
39	D	47	GLY	0	-0.051	-0.010	29.485	0.004	0.004	0.000	0.000	0.000	0.000
40	D	48	PHE	0	0.012	0.001	29.771	-0.004	-0.004	0.000	0.000	0.000	0.000
41	D	49	TYR	0	-0.002	-0.002	21.956	0.007	0.007	0.000	0.000	0.000	0.000
42	D	50	GLY	0	0.074	0.031	25.101	0.005	0.005	0.000	0.000	0.000	0.000
43	D	51	PRO	0	-0.004	0.016	22.266	-0.005	-0.005	0.000	0.000	0.000	0.000
44	D	52	CYS	0	-0.046	-0.015	20.428	0.024	0.024	0.000	0.000	0.000	0.000
45	D	53	GLY	0	0.060	0.044	22.506	-0.008	-0.008	0.000	0.000	0.000	0.000
46	D	54	HIS	0	-0.006	-0.013	24.240	0.002	0.002	0.000	0.000	0.000	0.000
47	D	55	PRO	0	0.048	0.017	21.312	-0.007	-0.007	0.000	0.000	0.000	0.000
48	D	56	GLN	0	-0.017	-0.026	20.340	-0.010	-0.010	0.000	0.000	0.000	0.000
49	D	57	VAL	0	-0.052	-0.021	21.888	0.011	0.011	0.000	0.000	0.000	0.000
50	D	58	SER	0	-0.015	-0.014	19.255	-0.001	-0.001	0.000	0.000	0.000	0.000
51	D	59	ASN	0	-0.045	-0.019	21.325	0.034	0.034	0.000	0.000	0.000	0.000
52	D	60	HIS	0	-0.016	-0.020	22.295	-0.001	-0.001	0.000	0.000	0.000	0.000
53	D	61	LEU	0	-0.034	-0.011	24.322	-0.002	-0.002	0.000	0.000	0.000	0.000
54	D	62	THR	0	-0.050	-0.025	25.873	0.013	0.013	0.000	0.000	0.000	0.000
55	D	63	LEU	0	-0.001	0.001	29.405	-0.002	-0.002	0.000	0.000	0.000	0.000
56	D	64	LEU	0	0.040	0.010	32.411	0.003	0.003	0.000	0.000	0.000	0.000
57	D	65	SER	0	0.032	-0.003	35.928	0.003	0.003	0.000	0.000	0.000	0.000
58	D	66	GLU	-1	-0.882	-0.946	37.438	-0.064	-0.064	0.000	0.000	0.000	0.000
59	D	67	SER	0	-0.052	-0.025	34.151	-0.001	-0.001	0.000	0.000	0.000	0.000
60	D	68	LEU	0	-0.024	-0.009	36.655	0.002	0.002	0.000	0.000	0.000	0.000
61	D	69	PRO	0	0.003	0.012	39.787	0.000	0.000	0.000	0.000	0.000	0.000
62	D	82	GLY	0	0.071	0.045	35.815	0.003	0.003	0.000	0.000	0.000	0.000
63	D	83	ASN	0	-0.097	-0.069	34.741	-0.004	-0.004	0.000	0.000	0.000	0.000
64	D	84	ARG	1	0.931	0.949	31.595	0.139	0.139	0.000	0.000	0.000	0.000
65	D	85	ASN	0	-0.060	-0.036	30.357	-0.014	-0.014	0.000	0.000	0.000	0.000
66	D	86	LYS	1	0.851	0.915	30.879	0.084	0.084	0.000	0.000	0.000	0.000
67	D	87	CYS	0	-0.004	0.017	27.749	0.001	0.001	0.000	0.000	0.000	0.000
68	D	88	PRO	0	0.032	0.005	29.393	0.001	0.001	0.000	0.000	0.000	0.000
69	D	89	VAL	0	0.006	0.020	26.193	-0.006	-0.006	0.000	0.000	0.000	0.000
70	D	90	PRO	0	0.023	0.020	28.834	0.010	0.010	0.000	0.000	0.000	0.000
71	D	91	GLY	0	0.056	0.012	29.264	-0.004	-0.004	0.000	0.000	0.000	0.000
72	D	92	ILE	0	-0.087	-0.038	30.871	0.004	0.004	0.000	0.000	0.000	0.000
73	D	93	LEU	0	-0.004	-0.001	32.121	0.000	0.000	0.000	0.000	0.000	0.000
74	D	94	TYR	0	0.028	-0.002	32.889	0.004	0.004	0.000	0.000	0.000	0.000
75	D	95	ASN	0	0.050	0.027	35.934	0.001	0.001	0.000	0.000	0.000	0.000
76	D	96	THR	0	-0.010	-0.013	37.813	0.001	0.001	0.000	0.000	0.000	0.000
77	D	97	ASN	0	0.001	-0.009	40.497	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	98	THR	0	0.011	0.015	43.442	0.000	0.000	0.000	0.000	0.000	0.000
79	D	99	VAL	0	0.050	0.024	39.481	0.000	0.000	0.000	0.000	0.000	0.000
80	D	100	GLU	-1	-0.894	-0.967	39.646	0.019	0.019	0.000	0.000	0.000	0.000
81	D	101	SER	0	-0.025	-0.020	39.900	0.003	0.003	0.000	0.000	0.000	0.000
82	D	102	PHE	0	0.005	0.017	32.562	0.003	0.003	0.000	0.000	0.000	0.000
83	D	103	ASN	0	-0.026	-0.028	35.451	0.002	0.002	0.000	0.000	0.000	0.000
84	D	104	LYS	1	0.903	0.948	35.555	-0.029	-0.029	0.000	0.000	0.000	0.000
85	D	105	LEU	0	0.042	0.045	33.810	0.002	0.002	0.000	0.000	0.000	0.000
86	D	106	ASP	-1	-0.825	-0.884	31.365	0.050	0.050	0.000	0.000	0.000	0.000
87	D	107	LYS	1	0.886	0.938	28.014	-0.035	-0.035	0.000	0.000	0.000	0.000
88	D	108	GLN	0	0.045	0.021	25.598	-0.003	-0.003	0.000	0.000	0.000	0.000
89	D	109	SER	0	-0.049	-0.058	27.566	-0.005	-0.005	0.000	0.000	0.000	0.000
90	D	110	LEU	0	0.040	0.026	29.725	-0.005	-0.005	0.000	0.000	0.000	0.000
91	D	111	LEU	0	-0.015	-0.009	22.156	-0.007	-0.007	0.000	0.000	0.000	0.000
92	D	112	LYS	1	0.894	0.935	23.997	-0.092	-0.092	0.000	0.000	0.000	0.000
93	D	113	ALA	0	0.018	0.024	26.655	-0.004	-0.004	0.000	0.000	0.000	0.000
94	D	114	GLU	-1	-0.783	-0.889	27.607	-0.033	-0.033	0.000	0.000	0.000	0.000
95	D	115	ALA	0	0.000	0.002	23.596	-0.010	-0.010	0.000	0.000	0.000	0.000
96	D	116	ASN	0	-0.032	-0.019	25.393	-0.011	-0.011	0.000	0.000	0.000	0.000
97	D	117	LYS	1	0.883	0.931	27.964	0.023	0.023	0.000	0.000	0.000	0.000
98	D	118	ILE	0	0.005	0.010	23.015	-0.004	-0.004	0.000	0.000	0.000	0.000
99	D	119	TRP	0	-0.004	-0.008	21.139	-0.016	-0.016	0.000	0.000	0.000	0.000
100	D	120	GLU	-1	-0.908	-0.955	26.013	-0.033	-0.033	0.000	0.000	0.000	0.000
101	D	121	ASP	-1	-0.844	-0.901	28.415	-0.069	-0.069	0.000	0.000	0.000	0.000
102	D	122	ILE	0	-0.060	-0.028	22.393	-0.010	-0.010	0.000	0.000	0.000	0.000
103	D	123	GLN	0	-0.011	-0.008	24.499	-0.005	-0.005	0.000	0.000	0.000	0.000
104	D	124	SER	0	-0.072	-0.044	28.481	0.000	0.000	0.000	0.000	0.000	0.000
105	D	125	GLY	0	0.024	0.022	29.179	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	126	LYS	1	0.887	0.917	30.246	0.054	0.054	0.000	0.000	0.000	0.000
107	D	127	ALA	0	-0.023	-0.010	25.924	-0.003	-0.003	0.000	0.000	0.000	0.000
108	D	128	LEU	0	-0.051	-0.015	26.843	-0.015	-0.015	0.000	0.000	0.000	0.000
109	D	129	GLU	-1	-0.902	-0.937	28.250	-0.098	-0.098	0.000	0.000	0.000	0.000
110	D	130	ASP	-1	-0.797	-0.870	30.223	-0.120	-0.120	0.000	0.000	0.000	0.000
111	D	131	PRO	0	0.019	0.017	24.902	0.002	0.002	0.000	0.000	0.000	0.000
112	D	132	SER	0	-0.071	-0.061	25.225	-0.009	-0.009	0.000	0.000	0.000	0.000
113	D	133	VAL	0	0.012	-0.012	27.312	0.006	0.006	0.000	0.000	0.000	0.000
114	D	134	LEU	0	-0.014	-0.001	21.399	0.008	0.008	0.000	0.000	0.000	0.000
115	D	135	PRO	0	-0.081	-0.027	21.940	0.002	0.002	0.000	0.000	0.000	0.000
116	D	136	ARG	1	0.960	0.987	23.002	0.070	0.070	0.000	0.000	0.000	0.000
117	D	137	PHE	0	-0.058	-0.031	24.342	0.001	0.001	0.000	0.000	0.000	0.000
118	D	138	LEU	0	-0.049	-0.022	26.323	0.007	0.007	0.000	0.000	0.000	0.000
119	D	139	VAL	0	-0.001	0.008	27.863	0.000	0.000	0.000	0.000	0.000	0.000
120	D	140	ILE	0	-0.009	0.013	30.366	0.004	0.004	0.000	0.000	0.000	0.000
121	D	141	SER	0	-0.012	-0.049	32.637	-0.002	-0.002	0.000	0.000	0.000	0.000
122	D	142	PHE	0	-0.026	-0.008	35.403	0.003	0.003	0.000	0.000	0.000	0.000
123	D	143	ALA	0	0.045	0.024	38.726	-0.001	-0.001	0.000	0.000	0.000	0.000
124	D	144	ASP	-1	-0.857	-0.915	41.025	0.000	0.000	0.000	0.000	0.000	0.000
125	D	145	LEU	0	0.035	0.008	43.808	-0.001	-0.001	0.000	0.000	0.000	0.000
126	D	146	LYS	1	0.889	0.947	46.442	0.001	0.001	0.000	0.000	0.000	0.000
127	D	147	LYS	1	0.904	0.945	45.438	-0.004	-0.004	0.000	0.000	0.000	0.000
128	D	148	TRP	0	0.043	0.021	44.176	0.000	0.000	0.000	0.000	0.000	0.000
129	D	149	SER	0	-0.030	0.001	40.501	-0.001	-0.001	0.000	0.000	0.000	0.000
130	D	150	PHE	0	0.038	0.011	37.647	0.002	0.002	0.000	0.000	0.000	0.000
131	D	151	ARG	1	0.885	0.945	33.994	-0.017	-0.017	0.000	0.000	0.000	0.000
132	D	152	TYR	0	0.033	0.011	29.590	0.002	0.002	0.000	0.000	0.000	0.000
133	D	153	TRP	0	-0.055	-0.051	25.189	0.009	0.009	0.000	0.000	0.000	0.000
134	D	154	PHE	0	0.083	0.043	25.466	0.001	0.001	0.000	0.000	0.000	0.000
135	D	155	ALA	0	0.008	-0.013	23.877	0.008	0.008	0.000	0.000	0.000	0.000
136	D	156	PHE	0	0.023	0.006	20.450	-0.007	-0.007	0.000	0.000	0.000	0.000
137	D	157	PRO	0	-0.019	-0.009	20.156	-0.005	-0.005	0.000	0.000	0.000	0.000
138	D	158	ALA	0	0.053	0.053	16.495	-0.014	-0.014	0.000	0.000	0.000	0.000
139	D	159	PHE	0	0.028	-0.001	17.892	0.035	0.035	0.000	0.000	0.000	0.000
140	D	160	VAL	0	-0.080	-0.048	13.539	-0.047	-0.047	0.000	0.000	0.000	0.000
141	D	161	LEU	0	-0.023	-0.008	12.889	0.021	0.021	0.000	0.000	0.000	0.000
142	D	162	ASP	-1	-0.778	-0.873	13.448	0.182	0.182	0.000	0.000	0.000	0.000
143	D	163	PRO	0	-0.002	0.009	10.694	0.115	0.115	0.000	0.000	0.000	0.000
144	D	164	PRO	0	-0.047	-0.027	7.862	-0.145	-0.145	0.000	0.000	0.000	0.000
145	D	165	VAL	0	0.050	0.024	7.610	0.122	0.122	0.000	0.000	0.000	0.000
146	D	166	SER	0	0.043	0.034	3.311	-0.195	0.163	0.007	-0.106	-0.259	0.000
147	D	167	LEU	0	-0.038	-0.018	2.389	-0.252	0.647	1.258	-0.399	-1.759	-0.002
148	D	168	ILE	0	-0.027	-0.003	3.492	-2.955	-2.132	0.027	-0.390	-0.460	-0.003
149	D	169	GLU	-1	-0.853	-0.933	4.582	-1.400	-1.256	-0.001	-0.007	-0.136	0.000
150	D	170	LEU	0	-0.049	-0.032	6.817	0.097	0.097	0.000	0.000	0.000	0.000
151	D	171	LYS	1	0.844	0.921	9.037	0.883	0.883	0.000	0.000	0.000	0.000
152	D	172	PRO	0	0.052	0.027	12.313	0.013	0.013	0.000	0.000	0.000	0.000
153	D	173	ALA	0	-0.012	-0.016	15.651	-0.003	-0.003	0.000	0.000	0.000	0.000
154	D	174	SER	0	-0.014	-0.032	18.057	0.012	0.012	0.000	0.000	0.000	0.000
155	D	175	GLU	-1	-0.925	-0.942	15.546	-0.404	-0.404	0.000	0.000	0.000	0.000
156	D	176	TYR	0	-0.094	-0.031	14.666	0.015	0.015	0.000	0.000	0.000	0.000
157	D	177	PHE	0	-0.043	-0.017	16.909	0.019	0.019	0.000	0.000	0.000	0.000
158	D	178	SER	0	0.046	0.028	20.584	0.010	0.010	0.000	0.000	0.000	0.000
159	D	179	SER	0	0.018	-0.018	23.518	0.003	0.003	0.000	0.000	0.000	0.000
160	D	180	GLU	-1	-0.935	-0.963	26.208	-0.176	-0.176	0.000	0.000	0.000	0.000
161	D	181	GLU	-1	-0.769	-0.867	22.924	-0.316	-0.316	0.000	0.000	0.000	0.000
162	D	182	ALA	0	-0.025	-0.017	24.404	0.001	0.001	0.000	0.000	0.000	0.000
163	D	183	GLU	-1	-0.903	-0.940	25.657	-0.170	-0.170	0.000	0.000	0.000	0.000
164	D	184	SER	0	0.018	0.013	28.705	0.011	0.011	0.000	0.000	0.000	0.000
165	D	185	VAL	0	0.004	-0.002	23.832	0.007	0.007	0.000	0.000	0.000	0.000
166	D	186	SER	0	0.005	0.001	27.090	0.000	0.000	0.000	0.000	0.000	0.000
167	D	187	ALA	0	-0.015	-0.004	28.298	0.008	0.008	0.000	0.000	0.000	0.000
168	D	188	ALA	0	0.067	0.046	28.863	0.007	0.007	0.000	0.000	0.000	0.000
169	D	189	CYS	0	-0.097	-0.057	25.838	-0.005	-0.005	0.000	0.000	0.000	0.000
170	D	190	ASN	0	-0.006	-0.030	28.478	0.002	0.002	0.000	0.000	0.000	0.000
171	D	191	ASP	-1	-0.886	-0.927	31.521	-0.137	-0.137	0.000	0.000	0.000	0.000
172	D	192	TRP	0	-0.068	-0.033	28.062	0.010	0.010	0.000	0.000	0.000	0.000
173	D	193	ARG	1	0.781	0.876	27.935	0.179	0.179	0.000	0.000	0.000	0.000
174	D	194	ASP	-1	-0.855	-0.928	32.019	-0.124	-0.124	0.000	0.000	0.000	0.000
175	D	195	SER	0	-0.057	-0.010	35.291	0.012	0.012	0.000	0.000	0.000	0.000
176	D	196	ASP	-1	-0.874	-0.954	35.320	-0.099	-0.099	0.000	0.000	0.000	0.000
177	D	197	LEU	0	-0.053	-0.020	36.462	0.000	0.000	0.000	0.000	0.000	0.000
178	D	198	THR	0	-0.040	-0.022	32.139	0.001	0.001	0.000	0.000	0.000	0.000
179	D	199	THR	0	0.002	0.032	31.147	-0.009	-0.009	0.000	0.000	0.000	0.000
180	D	200	ASP	-1	-0.907	-0.963	29.898	-0.128	-0.128	0.000	0.000	0.000	0.000
181	D	201	VAL	0	0.036	0.031	27.813	0.003	0.003	0.000	0.000	0.000	0.000
182	D	202	PRO	0	-0.034	-0.027	23.885	-0.013	-0.013	0.000	0.000	0.000	0.000
183	D	203	PHE	0	-0.016	-0.022	19.656	-0.029	-0.029	0.000	0.000	0.000	0.000
184	D	204	PHE	0	0.011	0.003	23.078	0.013	0.013	0.000	0.000	0.000	0.000
185	D	205	LEU	0	0.038	0.016	22.364	-0.030	-0.030	0.000	0.000	0.000	0.000
186	D	206	VAL	0	-0.002	-0.012	21.867	0.018	0.018	0.000	0.000	0.000	0.000
187	D	207	SER	0	0.001	-0.001	23.241	-0.016	-0.016	0.000	0.000	0.000	0.000
188	D	208	VAL	0	-0.003	-0.010	23.506	0.016	0.016	0.000	0.000	0.000	0.000
189	D	209	SER	0	0.115	0.074	26.203	-0.001	-0.001	0.000	0.000	0.000	0.000
190	D	210	SER	0	-0.017	0.021	26.470	-0.013	-0.013	0.000	0.000	0.000	0.000
191	D	211	ASP	-1	-0.952	-1.012	28.301	-0.146	-0.146	0.000	0.000	0.000	0.000
192	D	212	SER	0	-0.025	-0.029	27.478	-0.001	-0.001	0.000	0.000	0.000	0.000
193	D	213	LYS	1	0.869	0.941	28.541	0.159	0.159	0.000	0.000	0.000	0.000
194	D	214	ALA	0	-0.020	-0.003	26.597	-0.006	-0.006	0.000	0.000	0.000	0.000
195	D	215	SER	0	-0.030	-0.022	28.394	0.015	0.015	0.000	0.000	0.000	0.000
196	D	216	ILE	0	0.002	0.007	25.779	-0.008	-0.008	0.000	0.000	0.000	0.000
197	D	217	ARG	1	0.884	0.954	27.643	0.181	0.181	0.000	0.000	0.000	0.000
198	D	218	HIS	0	0.068	0.028	27.625	-0.019	-0.019	0.000	0.000	0.000	0.000
199	D	219	LEU	0	0.003	-0.009	23.055	-0.006	-0.006	0.000	0.000	0.000	0.000
200	D	220	LYS	1	0.843	0.901	26.984	0.107	0.107	0.000	0.000	0.000	0.000
201	D	221	ASP	-1	-0.873	-0.930	29.744	-0.137	-0.137	0.000	0.000	0.000	0.000
202	D	222	LEU	0	0.020	0.018	23.042	-0.009	-0.009	0.000	0.000	0.000	0.000
203	D	223	GLU	-1	-0.821	-0.911	27.021	-0.140	-0.140	0.000	0.000	0.000	0.000
204	D	224	ALA	0	-0.050	-0.012	28.686	0.011	0.011	0.000	0.000	0.000	0.000
205	D	225	CYS	0	-0.082	-0.040	27.958	-0.003	-0.003	0.000	0.000	0.000	0.000
206	D	226	GLN	0	0.025	0.022	22.780	-0.002	-0.002	0.000	0.000	0.000	0.000
207	D	227	GLY	0	0.018	-0.003	26.497	0.017	0.017	0.000	0.000	0.000	0.000
208	D	228	ASP	-1	-0.946	-0.963	26.419	-0.174	-0.174	0.000	0.000	0.000	0.000
209	D	229	HIS	0	-0.069	-0.043	26.925	-0.005	-0.005	0.000	0.000	0.000	0.000
210	D	230	GLN	0	-0.001	-0.002	25.979	0.010	0.010	0.000	0.000	0.000	0.000
211	D	231	LYS	1	0.838	0.921	19.861	0.353	0.353	0.000	0.000	0.000	0.000
212	D	232	LEU	0	0.036	0.011	21.031	0.018	0.018	0.000	0.000	0.000	0.000
213	D	233	LEU	0	-0.045	-0.014	16.338	-0.050	-0.050	0.000	0.000	0.000	0.000
214	D	234	PHE	0	0.036	0.014	17.563	0.043	0.043	0.000	0.000	0.000	0.000
215	D	235	GLY	0	-0.007	0.013	18.136	-0.052	-0.052	0.000	0.000	0.000	0.000
216	D	236	PHE	0	0.006	-0.006	14.924	0.025	0.025	0.000	0.000	0.000	0.000
217	D	237	TYR	0	-0.036	-0.029	20.033	-0.027	-0.027	0.000	0.000	0.000	0.000
218	D	238	ASP	-1	-0.702	-0.852	15.488	-0.446	-0.446	0.000	0.000	0.000	0.000
219	D	239	PRO	0	-0.006	0.009	18.281	0.008	0.008	0.000	0.000	0.000	0.000
220	D	240	CYS	0	-0.090	-0.030	13.806	0.038	0.038	0.000	0.000	0.000	0.000
221	D	241	HIS	0	0.143	0.057	17.442	-0.026	-0.026	0.000	0.000	0.000	0.000
222	D	242	LEU	0	-0.063	-0.025	12.961	-0.010	-0.010	0.000	0.000	0.000	0.000
223	D	243	PRO	0	0.049	0.031	12.966	-0.044	-0.044	0.000	0.000	0.000	0.000
224	D	244	SER	0	0.024	0.014	8.154	-0.015	-0.015	0.000	0.000	0.000	0.000
225	D	245	ASN	0	-0.065	-0.034	7.423	-0.120	-0.120	0.000	0.000	0.000	0.000
226	D	246	PRO	0	0.085	0.061	8.726	0.105	0.105	0.000	0.000	0.000	0.000
227	D	247	GLY	0	0.008	-0.020	11.737	0.062	0.062	0.000	0.000	0.000	0.000
228	D	248	TRP	0	-0.053	-0.051	13.455	-0.039	-0.039	0.000	0.000	0.000	0.000
229	D	249	PRO	0	0.008	-0.008	15.520	0.005	0.005	0.000	0.000	0.000	0.000
230	D	250	LEU	0	0.026	0.037	11.258	0.015	0.015	0.000	0.000	0.000	0.000
231	D	251	ARG	1	0.844	0.924	11.965	0.162	0.162	0.000	0.000	0.000	0.000
232	D	252	ASN	0	0.014	-0.024	14.742	0.014	0.014	0.000	0.000	0.000	0.000
233	D	253	TYR	0	0.004	0.020	17.136	0.021	0.021	0.000	0.000	0.000	0.000
234	D	254	LEU	0	0.024	-0.001	11.912	0.008	0.008	0.000	0.000	0.000	0.000
235	D	255	ALA	0	-0.026	-0.010	16.370	0.025	0.025	0.000	0.000	0.000	0.000
236	D	256	LEU	0	0.005	0.013	18.600	0.028	0.028	0.000	0.000	0.000	0.000
237	D	257	ILE	0	0.005	-0.004	17.502	0.015	0.015	0.000	0.000	0.000	0.000
238	D	258	ARG	1	0.840	0.923	15.447	0.035	0.035	0.000	0.000	0.000	0.000
239	D	259	SER	0	0.005	0.004	18.584	0.027	0.027	0.000	0.000	0.000	0.000
240	D	260	ARG	1	0.855	0.941	21.918	0.139	0.139	0.000	0.000	0.000	0.000
241	D	261	TRP	0	-0.056	-0.054	21.741	0.001	0.001	0.000	0.000	0.000	0.000
242	D	262	ASN	0	-0.048	-0.002	19.312	0.010	0.010	0.000	0.000	0.000	0.000
243	D	263	LEU	0	0.020	0.021	16.957	0.005	0.005	0.000	0.000	0.000	0.000
244	D	264	GLU	-1	-0.921	-0.957	13.763	-0.168	-0.168	0.000	0.000	0.000	0.000
245	D	265	THR	0	-0.035	-0.021	11.393	-0.073	-0.073	0.000	0.000	0.000	0.000
246	D	266	VAL	0	-0.005	-0.009	12.475	0.082	0.082	0.000	0.000	0.000	0.000
247	D	267	TRP	0	0.057	0.025	12.595	-0.188	-0.188	0.000	0.000	0.000	0.000
248	D	268	PHE	0	-0.012	-0.015	9.409	0.088	0.088	0.000	0.000	0.000	0.000
249	D	269	PHE	0	0.040	-0.008	15.014	-0.040	-0.040	0.000	0.000	0.000	0.000
250	D	270	CYS	0	-0.060	-0.021	14.186	0.014	0.014	0.000	0.000	0.000	0.000
251	D	271	TYR	0	-0.007	-0.011	16.889	0.003	0.003	0.000	0.000	0.000	0.000
252	D	272	ARG	1	0.781	0.865	13.944	0.466	0.466	0.000	0.000	0.000	0.000
253	D	273	GLU	-1	-0.810	-0.879	21.270	-0.190	-0.190	0.000	0.000	0.000	0.000
254	D	274	SER	0	0.012	0.002	24.083	0.005	0.005	0.000	0.000	0.000	0.000
255	D	275	ARG	1	0.884	0.938	26.598	0.147	0.147	0.000	0.000	0.000	0.000
256	D	276	GLY	0	0.027	0.026	29.184	0.008	0.008	0.000	0.000	0.000	0.000
257	D	277	PHE	0	-0.004	0.003	29.115	0.007	0.007	0.000	0.000	0.000	0.000
258	D	278	ALA	0	0.049	0.027	25.786	-0.010	-0.010	0.000	0.000	0.000	0.000
259	D	279	ASP	-1	-0.851	-0.928	23.833	-0.250	-0.250	0.000	0.000	0.000	0.000
260	D	280	LEU	0	0.007	-0.015	21.279	-0.025	-0.025	0.000	0.000	0.000	0.000
261	D	281	ASN	0	-0.012	-0.007	19.921	-0.040	-0.040	0.000	0.000	0.000	0.000
262	D	282	LEU	0	-0.067	-0.015	18.133	-0.023	-0.023	0.000	0.000	0.000	0.000
263	D	283	SER	0	-0.084	-0.048	17.354	-0.040	-0.040	0.000	0.000	0.000	0.000
264	D	284	LEU	0	0.011	0.004	11.573	-0.028	-0.028	0.000	0.000	0.000	0.000
265	D	285	VAL	0	-0.010	0.010	14.384	0.037	0.037	0.000	0.000	0.000	0.000
266	D	286	GLY	0	0.027	0.011	10.728	-0.104	-0.104	0.000	0.000	0.000	0.000
267	D	287	GLN	0	0.005	0.025	9.342	0.260	0.260	0.000	0.000	0.000	0.000
268	D	288	ALA	0	-0.032	-0.026	7.960	-0.500	-0.500	0.000	0.000	0.000	0.000
269	D	289	SER	0	0.019	0.014	7.428	0.176	0.176	0.000	0.000	0.000	0.000
270	D	290	ILE	0	-0.039	-0.020	8.719	0.038	0.038	0.000	0.000	0.000	0.000
271	D	291	THR	0	0.019	0.008	9.773	0.051	0.051	0.000	0.000	0.000	0.000
272	D	292	LEU	0	0.054	0.038	12.159	0.067	0.067	0.000	0.000	0.000	0.000
273	D	293	SER	0	-0.082	-0.077	15.156	0.011	0.011	0.000	0.000	0.000	0.000
274	D	294	SER	0	0.052	0.016	16.970	-0.032	-0.032	0.000	0.000	0.000	0.000
275	D	295	GLY	0	-0.022	0.010	19.616	0.006	0.006	0.000	0.000	0.000	0.000
276	D	296	GLU	-1	-0.905	-0.970	21.087	0.058	0.058	0.000	0.000	0.000	0.000
277	D	297	SER	0	-0.091	-0.034	18.284	0.003	0.003	0.000	0.000	0.000	0.000
278	D	298	ALA	0	-0.025	-0.021	21.156	-0.015	-0.015	0.000	0.000	0.000	0.000
279	D	299	GLU	-1	-0.888	-0.950	23.276	0.003	0.003	0.000	0.000	0.000	0.000
280	D	300	THR	0	-0.068	-0.025	23.419	0.000	0.000	0.000	0.000	0.000	0.000
281	D	301	VAL	0	-0.018	-0.009	23.609	-0.004	-0.004	0.000	0.000	0.000	0.000
282	D	302	PRO	0	0.009	0.023	19.071	0.021	0.021	0.000	0.000	0.000	0.000
283	D	303	ASN	0	0.005	-0.011	19.431	-0.024	-0.024	0.000	0.000	0.000	0.000
284	D	304	SER	0	0.023	0.020	18.922	-0.007	-0.007	0.000	0.000	0.000	0.000
285	D	305	VAL	0	-0.040	-0.038	16.229	0.027	0.027	0.000	0.000	0.000	0.000
286	D	306	GLY	0	0.015	0.021	18.987	-0.023	-0.023	0.000	0.000	0.000	0.000
287	D	307	TRP	0	0.011	0.038	19.834	-0.008	-0.008	0.000	0.000	0.000	0.000
288	D	308	GLU	-1	-0.762	-0.852	21.057	-0.053	-0.053	0.000	0.000	0.000	0.000
289	D	309	LEU	0	-0.007	0.000	17.992	0.017	0.017	0.000	0.000	0.000	0.000
290	D	310	ASN	0	0.003	-0.003	22.402	-0.018	-0.018	0.000	0.000	0.000	0.000
291	D	311	LYS	1	0.997	0.981	23.782	0.019	0.019	0.000	0.000	0.000	0.000
292	D	312	GLY	0	0.034	0.014	20.828	0.009	0.009	0.000	0.000	0.000	0.000
293	D	313	LYS	1	0.905	0.969	21.301	-0.026	-0.026	0.000	0.000	0.000	0.000
294	D	314	ARG	1	0.978	0.989	19.370	-0.121	-0.121	0.000	0.000	0.000	0.000
295	D	315	VAL	0	-0.011	-0.004	24.800	0.006	0.006	0.000	0.000	0.000	0.000
296	D	316	PRO	0	0.016	0.018	27.637	-0.006	-0.006	0.000	0.000	0.000	0.000
297	D	317	ARG	1	0.832	0.926	24.013	0.047	0.047	0.000	0.000	0.000	0.000
298	D	318	SER	0	-0.015	-0.018	31.014	0.003	0.003	0.000	0.000	0.000	0.000
299	D	319	ILE	0	0.022	0.039	34.708	0.001	0.001	0.000	0.000	0.000	0.000
300	D	320	SER	0	-0.024	-0.026	36.639	0.002	0.002	0.000	0.000	0.000	0.000
301	D	321	LEU	0	0.006	0.002	38.946	-0.002	-0.002	0.000	0.000	0.000	0.000
302	D	322	ALA	0	0.019	0.018	42.447	-0.001	-0.001	0.000	0.000	0.000	0.000
303	D	323	ASN	0	-0.012	-0.022	43.827	0.001	0.001	0.000	0.000	0.000	0.000
304	D	324	SER	0	-0.032	0.001	43.049	0.000	0.000	0.000	0.000	0.000	0.000
305	D	325	MET	0	-0.001	0.024	44.771	-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)