FMO DATABASE

FMODB ID: 39V5L

Calculation Name: 3VVL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VVL

Chain ID: A

ChEMBL ID:

UniProt ID: D2Z028

Base Structure: X-ray

Registration Date: 2023-09-19

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	374
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5972241.618689
FMO2-HF: Nuclear repulsion	5829829.345951
FMO2-HF: Total energy	-142412.272739
FMO2-MP2: Total energy	-142824.842452

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:1:MET)

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

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.
-8.184	-2.449	4.145	-3.086	-6.795	-0.016

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.015

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	3	GLU	-1	-0.854	-0.901	3.239	-1.785	0.464	0.013	-0.904	-1.358	0.001
4	A	4	PHE	0	-0.030	-0.029	2.617	-5.478	-2.308	4.132	-2.180	-5.122	-0.017
5	A	5	ILE	0	-0.029	-0.019	4.282	-0.499	-0.348	0.001	0.015	-0.167	0.000
6	A	6	PRO	0	-0.006	0.017	6.756	0.468	0.468	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.025	0.019	8.469	-0.065	-0.065	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.008	0.010	10.241	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.064	-0.037	10.848	-0.099	-0.099	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.906	0.962	13.469	-0.142	-0.142	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.012	-0.022	11.269	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.019	0.010	17.028	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.924	-0.962	18.322	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.061	-0.024	19.517	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.007	-0.004	21.812	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.823	-0.909	22.681	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.048	-0.034	24.186	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.050	-0.020	22.713	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.017	-0.002	24.538	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.031	0.008	20.611	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.781	0.851	25.401	0.060	0.060	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.780	0.873	26.210	0.086	0.086	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.008	0.021	27.956	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.011	-0.008	25.304	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.019	-0.015	24.494	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.030	-0.011	18.491	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.011	-0.009	20.179	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.033	0.022	18.554	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.035	-0.001	16.355	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.957	0.969	9.339	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.019	-0.006	15.796	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.007	0.007	12.828	0.028	0.028	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.028	-0.025	14.809	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.767	-0.854	13.847	0.328	0.328	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.010	0.002	17.915	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.026	-0.025	17.727	0.013	0.013	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.117	0.082	23.304	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.023	-0.010	26.513	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.008	0.010	29.046	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.025	-0.036	30.689	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.022	-0.010	34.339	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.014	-0.006	36.614	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.857	0.929	32.488	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.863	-0.910	34.161	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.008	-0.010	31.919	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.037	0.022	28.760	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.014	-0.005	27.348	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.014	0.026	23.106	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.002	-0.006	21.902	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.007	0.004	21.162	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.035	-0.005	17.268	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.014	0.000	19.361	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.022	-0.004	15.135	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.013	-0.016	13.703	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.042	-0.013	12.511	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.807	-0.908	10.345	0.321	0.321	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.026	-0.007	12.513	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.843	0.924	12.890	-0.297	-0.297	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.020	-0.016	14.886	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.027	-0.014	18.236	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.030	-0.010	17.570	0.022	0.022	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.745	0.830	16.333	-0.217	-0.217	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.004	-0.011	18.325	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.841	-0.902	16.789	0.189	0.189	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.816	-0.917	12.462	0.474	0.474	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.003	0.001	14.920	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.045	-0.019	11.525	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.015	-0.006	14.537	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.043	0.025	15.378	0.034	0.034	0.000	0.000	0.000	0.000
70	A	70	TRP	0	-0.081	-0.052	15.314	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.044	-0.044	17.439	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.769	-0.875	19.982	0.092	0.092	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.011	-0.005	21.656	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.017	0.006	24.372	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.011	0.001	22.889	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.035	0.005	24.054	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.009	-0.001	26.139	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.017	0.015	29.360	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.732	0.886	24.315	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.016	-0.017	29.005	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.020	-0.008	26.944	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.761	-0.880	28.033	0.038	0.038	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.017	-0.014	25.201	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.914	-0.962	28.533	0.044	0.044	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.084	-0.033	31.788	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.044	-0.021	29.336	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.072	-0.033	25.141	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.011	-0.014	23.452	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.004	0.002	21.954	0.013	0.013	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.071	-0.009	18.774	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.071	0.019	17.754	0.020	0.020	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.004	0.001	11.843	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.031	0.020	15.048	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.066	0.031	14.969	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.028	0.007	15.128	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.036	0.001	11.965	-0.078	-0.078	0.000	0.000	0.000	0.000
97	A	97	CYS	0	0.020	0.026	7.054	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.854	0.924	6.636	-0.079	-0.079	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.058	0.021	8.574	0.246	0.246	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.053	-0.040	10.118	0.020	0.020	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.014	0.014	11.773	-0.067	-0.067	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.056	0.026	12.281	0.050	0.050	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.021	-0.012	12.330	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.005	0.012	7.180	0.043	0.043	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.016	-0.025	8.121	-0.081	-0.081	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.036	-0.013	9.468	0.063	0.063	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.777	-0.873	11.565	-0.061	-0.061	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.013	-0.010	15.199	0.025	0.025	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.868	0.940	17.249	0.050	0.050	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.035	-0.051	16.291	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.036	0.001	14.545	0.019	0.019	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.847	-0.915	11.702	0.050	0.050	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.024	-0.015	8.337	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.057	0.034	10.986	0.063	0.063	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.860	0.936	11.718	0.084	0.084	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.029	-0.032	13.698	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.070	-0.035	16.591	0.027	0.027	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.004	0.000	15.977	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.049	0.025	18.032	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.819	-0.879	20.311	-0.116	-0.116	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.024	-0.008	17.482	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.008	-0.009	21.234	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.004	-0.002	22.127	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.814	-0.931	24.123	-0.060	-0.060	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.705	-0.837	22.223	-0.081	-0.081	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.054	-0.017	19.345	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.017	-0.001	21.665	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.735	-0.826	24.936	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.002	0.001	20.582	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.014	0.000	22.143	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.010	-0.005	23.037	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.045	-0.019	23.112	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.002	-0.017	20.830	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.006	-0.002	23.655	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.897	0.934	26.460	0.010	0.010	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.023	0.001	24.829	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.055	-0.019	22.856	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.033	-0.011	27.095	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.002	0.005	27.845	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.009	-0.011	31.359	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.828	0.890	33.933	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.010	0.004	28.147	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.002	0.012	32.203	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	CYS	0	-0.074	-0.027	31.295	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.042	0.036	26.991	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.023	-0.001	26.160	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.029	0.019	25.005	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.010	0.010	23.412	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.025	0.021	22.090	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.004	0.016	17.793	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.046	0.026	22.395	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.037	-0.025	23.170	0.008	0.008	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.027	-0.003	25.333	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.021	-0.004	21.869	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.020	0.003	25.110	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.015	0.014	27.478	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.019	0.009	27.426	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.028	-0.014	26.244	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.004	-0.011	29.201	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.026	-0.008	32.412	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.775	0.852	29.276	0.041	0.041	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.019	-0.009	29.106	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.040	0.019	33.054	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.936	-0.963	35.901	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.017	0.002	28.926	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.001	0.005	31.609	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.876	0.971	33.636	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.000	-0.012	34.860	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	HIS	0	0.007	-0.013	29.412	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.010	0.020	30.272	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.003	-0.016	29.649	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.024	-0.017	27.072	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.000	-0.017	27.589	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	0.016	27.700	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.009	-0.022	29.012	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.033	0.021	30.141	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.001	-0.009	30.323	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.002	0.017	27.918	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.068	0.040	30.028	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.062	0.004	31.047	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.008	0.016	29.732	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.006	-0.006	27.193	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.027	0.022	26.635	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.007	0.002	27.126	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.001	0.002	24.312	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.844	0.901	22.070	0.093	0.093	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.021	-0.001	22.677	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.006	-0.003	24.352	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.070	-0.029	19.706	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.859	0.895	19.476	0.122	0.122	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.831	-0.887	20.237	-0.115	-0.115	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.009	0.014	19.934	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.041	-0.019	14.968	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.843	0.894	17.430	0.134	0.134	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.067	-0.037	19.641	0.016	0.016	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.826	-0.904	16.137	-0.144	-0.144	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.004	-0.012	18.043	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.005	0.008	14.748	0.020	0.020	0.000	0.000	0.000	0.000
199	A	199	TRP	0	-0.030	-0.020	13.847	0.023	0.023	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.036	0.006	14.872	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.004	-0.009	17.238	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.005	0.010	14.698	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.035	-0.035	13.322	-0.045	-0.045	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.087	-0.037	8.374	0.084	0.084	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.876	-0.942	9.381	0.236	0.236	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-1.011	-1.010	4.666	1.899	2.064	-0.001	-0.017	-0.148	0.000
207	A	207	GLY	0	0.000	-0.002	5.112	-0.495	-0.495	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.942	-0.997	6.864	-0.345	-0.345	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.057	0.054	8.940	-0.152	-0.152	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.067	-0.012	10.767	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.837	0.869	9.025	0.421	0.421	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.990	0.983	12.314	0.098	0.098	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.053	0.018	15.991	0.009	0.009	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.010	0.010	10.691	0.046	0.046	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.054	-0.005	13.520	0.015	0.015	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.047	-0.036	16.121	0.031	0.031	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.028	0.025	16.958	0.020	0.020	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.942	0.986	15.664	0.186	0.186	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.834	0.913	17.940	0.162	0.162	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.028	0.016	21.050	0.015	0.015	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.038	0.014	20.828	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	MET	0	-0.044	-0.031	19.805	0.010	0.010	0.000	0.000	0.000	0.000
223	A	223	MET	0	-0.037	-0.021	22.543	0.009	0.009	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.033	-0.019	25.089	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	TYR	0	-0.046	-0.017	19.436	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.763	0.844	24.943	0.048	0.048	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.043	0.028	28.210	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.039	0.019	31.663	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	GLN	0	0.040	0.022	32.905	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.757	-0.857	29.506	-0.036	-0.036	0.000	0.000	0.000	0.000
231	A	231	TRP	0	-0.009	-0.019	24.351	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.916	-0.957	31.455	-0.039	-0.039	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.127	-0.059	34.726	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.881	0.954	25.768	0.046	0.046	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.005	-0.002	26.414	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.032	0.037	32.155	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.913	0.935	34.001	0.032	0.032	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.007	0.007	32.525	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.839	0.908	32.397	0.035	0.035	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.015	0.001	26.382	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.010	0.012	28.804	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.966	-0.979	23.878	-0.063	-0.063	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.942	0.959	28.092	0.031	0.031	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.924	0.949	21.947	0.081	0.081	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.834	0.946	26.361	0.041	0.041	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.031	0.018	23.710	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.799	-0.891	22.322	-0.067	-0.067	0.000	0.000	0.000	0.000
248	A	248	GLN	0	0.024	0.007	22.329	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.029	-0.024	25.903	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.902	0.938	29.442	0.037	0.037	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.000	-0.009	29.498	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.046	0.045	27.222	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.013	0.001	24.297	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.857	-0.929	27.476	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.089	-0.053	29.804	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.790	-0.888	26.231	-0.062	-0.062	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.001	0.009	26.675	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.781	-0.899	25.529	-0.072	-0.072	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.007	-0.018	23.395	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.005	-0.005	22.028	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.023	-0.026	21.155	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.823	-0.907	18.687	-0.171	-0.171	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.030	0.022	17.045	-0.024	-0.024	0.000	0.000	0.000	0.000
264	A	264	HIS	0	-0.009	-0.013	16.222	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.017	0.003	15.460	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	266	GLN	0	0.004	-0.010	13.211	-0.080	-0.080	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.928	0.976	11.293	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.056	-0.027	10.380	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.006	-0.010	9.946	-0.096	-0.096	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.801	-0.861	7.252	-0.893	-0.893	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.859	0.943	5.375	-1.957	-1.957	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.013	-0.010	6.541	0.236	0.236	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.697	-0.846	7.036	-1.218	-1.218	0.000	0.000	0.000	0.000
274	A	274	PRO	0	0.020	-0.013	8.372	0.259	0.259	0.000	0.000	0.000	0.000
275	A	275	ASN	0	0.042	0.010	11.743	0.156	0.156	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.012	-0.013	10.597	0.092	0.092	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.048	-0.028	12.471	0.106	0.106	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.039	-0.023	14.172	0.076	0.076	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.002	-0.021	15.973	0.032	0.032	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.001	0.004	13.977	0.043	0.043	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.007	-0.006	17.820	0.041	0.041	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.063	-0.047	19.862	0.018	0.018	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.041	0.023	21.082	0.019	0.019	0.000	0.000	0.000	0.000
284	A	284	MET	0	-0.075	-0.046	21.311	0.012	0.012	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.794	-0.872	23.927	-0.099	-0.099	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.003	0.013	25.931	0.015	0.015	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.013	0.005	26.598	0.007	0.007	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.787	-0.899	28.429	-0.042	-0.042	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.038	-0.013	32.069	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.055	-0.036	33.349	0.003	0.003	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.861	-0.905	34.010	-0.041	-0.041	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.017	0.018	35.241	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.022	0.001	35.961	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	GLY	0	-0.040	-0.027	38.940	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.046	0.038	39.688	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.027	-0.014	40.578	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.023	-0.001	42.715	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.036	0.032	40.218	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.053	0.017	36.609	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	PRO	0	0.025	0.004	38.151	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.021	0.018	40.883	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	ALA	0	-0.013	-0.006	36.695	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.025	-0.015	35.126	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.028	-0.014	38.389	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.858	0.925	39.576	0.023	0.023	0.000	0.000	0.000	0.000
306	A	306	MET	0	-0.083	-0.013	33.698	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.901	0.933	38.013	0.008	0.008	0.000	0.000	0.000	0.000
308	A	308	VAL	0	-0.045	-0.001	34.941	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.781	-0.882	38.184	0.001	0.001	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.886	0.932	38.980	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.007	-0.011	35.905	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.024	0.012	33.853	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	VAL	0	-0.012	-0.005	33.956	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	MET	0	-0.013	0.007	32.347	0.002	0.002	0.000	0.000	0.000	0.000
315	A	315	GLY	0	0.075	0.038	32.052	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	316	ALA	0	-0.004	0.013	31.334	0.003	0.003	0.000	0.000	0.000	0.000
317	A	317	ARG	1	0.870	0.901	33.266	0.016	0.016	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.044	-0.049	33.273	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.782	-0.864	29.385	-0.053	-0.053	0.000	0.000	0.000	0.000
320	A	320	ILE	0	0.035	0.012	29.843	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.071	-0.021	24.956	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	322	PHE	0	-0.028	-0.022	25.204	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.042	0.035	30.237	0.004	0.004	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.074	0.037	33.800	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	SER	0	0.007	-0.001	35.799	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	GLN	0	-0.001	-0.019	32.196	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	GLN	0	-0.056	-0.041	31.631	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.075	-0.048	35.018	0.002	0.002	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.886	-0.953	36.451	-0.032	-0.032	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.029	-0.003	32.122	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.014	-0.016	36.547	0.002	0.002	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.813	-0.897	38.848	-0.016	-0.016	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.027	-0.016	39.954	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.019	-0.023	35.393	0.001	0.001	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.025	-0.002	39.963	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.034	-0.014	43.161	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.008	-0.015	43.030	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	GLY	0	-0.086	-0.021	44.052	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.026	0.005	40.318	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.868	-0.937	42.422	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	341	VAL	0	-0.042	-0.025	38.718	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	SER	0	0.000	0.011	39.256	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	PHE	0	0.017	-0.008	36.501	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.021	-0.025	37.175	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	PRO	0	-0.027	-0.005	36.570	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	VAL	0	0.013	0.004	33.790	0.002	0.002	0.000	0.000	0.000	0.000
347	A	347	ASP	-1	-0.836	-0.905	36.017	-0.020	-0.020	0.000	0.000	0.000	0.000
348	A	348	THR	0	-0.043	-0.053	32.337	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	PRO	0	0.005	0.021	32.919	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.042	0.009	28.374	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.013	0.016	28.236	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	352	HIS	1	0.777	0.854	23.860	0.063	0.063	0.000	0.000	0.000	0.000
353	A	353	ASP	-1	-0.797	-0.904	22.661	-0.058	-0.058	0.000	0.000	0.000	0.000
354	A	354	ALA	0	-0.035	-0.004	25.167	0.007	0.007	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.009	0.004	22.270	0.003	0.003	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.040	-0.013	20.386	0.007	0.007	0.000	0.000	0.000	0.000
357	A	357	VAL	0	-0.013	-0.019	23.760	0.006	0.006	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.808	-0.853	25.924	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	359	ILE	0	0.044	0.007	25.567	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.920	-0.943	29.483	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	361	ARG	1	0.847	0.907	32.707	0.012	0.012	0.000	0.000	0.000	0.000
362	A	362	PHE	0	-0.009	-0.028	30.139	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	363	GLY	0	0.025	0.003	31.138	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	PRO	0	0.021	0.006	31.909	0.001	0.001	0.000	0.000	0.000	0.000
365	A	365	PRO	0	-0.020	-0.012	34.635	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	VAL	0	0.030	0.014	30.092	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	ALA	0	0.039	0.028	33.528	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	LYS	1	0.926	0.967	34.692	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	PHE	0	-0.015	-0.013	34.907	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	LEU	0	0.034	0.009	30.963	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	ALA	0	0.002	0.010	35.608	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	ILE	0	-0.079	-0.038	38.356	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	VAL	0	-0.071	-0.018	35.826	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.021	0.020	37.206	0.000	0.000	0.000	0.000	0.000	0.000

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