FMO DATABASE

FMODB ID: JL9Z9

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	OptH
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	-5971759.210221
FMO2-HF: Nuclear repulsion	5829348.069693
FMO2-HF: Total energy	-142411.140528
FMO2-MP2: Total energy	-142823.726963

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.
-6.941	-0.818	3.529	-3.12	-6.531	-0.017

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 : -0.015 / q_NPA : -0.014

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	-0.874	-0.921	3.099	-1.723	0.493	0.020	-0.906	-1.329	0.001
4	A	4	PHE	0	-0.029	-0.031	2.760	-4.942	-1.292	3.508	-2.257	-4.900	-0.018
5	A	5	ILE	0	-0.014	-0.012	4.504	-0.750	-0.624	0.002	0.054	-0.183	0.000
6	A	6	PRO	0	-0.007	0.021	6.629	0.363	0.363	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.023	0.023	8.056	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.004	0.018	9.722	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.066	-0.046	10.668	-0.080	-0.080	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.907	0.965	13.309	-0.107	-0.107	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.002	-0.026	11.081	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.022	0.011	16.978	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.930	-0.971	18.362	0.047	0.047	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.072	-0.035	19.357	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.001	-0.006	21.729	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.829	-0.911	22.653	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.045	-0.035	24.098	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.058	-0.021	22.634	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.015	-0.005	24.428	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.014	0.016	20.751	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.923	0.949	25.463	0.063	0.063	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.773	0.872	26.431	0.090	0.090	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.012	0.024	28.052	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.011	-0.008	25.186	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.019	-0.013	24.358	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.029	-0.010	18.346	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.018	-0.008	20.094	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.046	0.032	18.500	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.033	0.000	16.273	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.966	0.971	9.831	-0.101	-0.101	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.019	-0.001	15.697	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.000	0.002	12.847	0.028	0.028	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.020	-0.025	14.826	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.764	-0.849	13.554	0.251	0.251	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.000	-0.006	17.798	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.031	-0.022	17.741	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.104	0.075	23.238	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.022	-0.013	26.419	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.013	0.009	28.947	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.026	-0.033	30.568	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.019	-0.014	34.201	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.011	-0.006	36.471	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.860	0.931	32.428	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.863	-0.906	34.020	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.007	-0.001	31.863	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.032	0.018	28.545	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.014	-0.003	27.273	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.013	0.025	23.278	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.002	-0.005	21.846	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.004	0.003	21.371	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.047	-0.001	17.577	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.030	-0.007	19.494	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.019	-0.003	14.976	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.026	-0.027	13.761	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.046	-0.010	12.609	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.813	-0.898	10.617	0.188	0.188	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.021	-0.017	12.694	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	HIS	1	0.805	0.900	12.928	-0.184	-0.184	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.021	-0.021	14.863	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.016	-0.010	18.239	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.032	-0.020	17.253	0.022	0.022	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.802	0.876	15.832	-0.153	-0.153	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.005	-0.012	17.958	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.895	-0.948	16.235	0.139	0.139	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.839	-0.947	12.232	0.313	0.313	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.005	0.000	14.537	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.030	0.008	11.545	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.031	-0.006	14.323	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.064	0.024	15.219	0.020	0.020	0.000	0.000	0.000	0.000
70	A	70	TRP	0	-0.078	-0.048	15.413	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.033	-0.037	17.514	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.760	-0.850	19.796	0.036	0.036	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.049	-0.031	21.705	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.011	0.005	24.430	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.011	0.001	22.895	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.023	0.004	24.067	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.007	-0.009	25.851	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.041	0.024	29.094	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.787	0.917	24.440	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.020	-0.020	29.008	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.011	-0.002	26.744	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.754	-0.878	28.026	0.012	0.012	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.018	-0.016	25.166	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.946	-0.966	28.498	0.019	0.019	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.096	-0.044	31.701	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	TRP	0	-0.043	-0.028	29.217	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.075	-0.025	24.998	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.020	-0.010	23.252	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.001	0.001	21.889	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.056	-0.001	18.670	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.063	0.016	17.846	0.021	0.021	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.007	0.006	12.038	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.034	0.017	15.301	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.070	0.040	15.221	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.027	0.006	15.363	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.029	0.008	11.991	-0.088	-0.088	0.000	0.000	0.000	0.000
97	A	97	CYS	0	0.011	0.022	7.202	-0.072	-0.072	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.854	0.921	6.883	0.103	0.103	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.059	0.021	8.829	0.224	0.224	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.054	-0.049	10.252	0.024	0.024	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.006	0.023	11.919	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.062	0.029	12.144	0.036	0.036	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.015	-0.005	12.416	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.023	-0.001	7.231	0.046	0.046	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.016	-0.010	8.084	-0.065	-0.065	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.027	-0.008	9.450	0.055	0.055	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.848	-0.923	11.543	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.013	-0.008	15.177	0.031	0.031	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.890	0.946	17.228	0.015	0.015	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.003	-0.013	15.928	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.009	0.013	14.530	0.021	0.021	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.962	-0.987	11.681	0.154	0.154	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.042	-0.027	8.434	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.071	0.043	10.967	0.046	0.046	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.944	0.997	11.127	0.021	0.021	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.024	-0.035	13.680	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.075	-0.040	16.469	0.025	0.025	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.001	0.002	15.967	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.042	0.027	18.010	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.831	-0.912	20.519	-0.119	-0.119	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.019	-0.006	17.730	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.027	-0.014	21.439	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.013	0.008	22.469	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.864	-0.968	24.335	-0.064	-0.064	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.704	-0.838	22.433	-0.079	-0.079	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.052	-0.020	19.562	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.020	-0.002	21.918	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.745	-0.847	25.195	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.000	0.002	20.756	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.014	-0.005	22.473	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.011	-0.004	23.320	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.021	-0.005	23.173	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.001	-0.009	21.108	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.012	-0.004	23.721	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.915	0.946	26.526	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.021	0.003	24.744	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.053	-0.018	22.784	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.033	-0.014	26.902	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.001	0.008	27.707	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.016	-0.017	31.285	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.908	0.949	34.036	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.010	0.003	28.188	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.002	0.013	32.193	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	CYS	0	-0.060	-0.013	31.462	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.047	0.046	27.276	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.042	0.007	26.249	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.019	0.013	25.193	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.014	0.015	23.489	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.035	0.030	22.221	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	150	MET	0	0.003	0.011	18.183	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.046	0.025	22.550	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.041	-0.027	23.349	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.033	-0.001	25.489	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.001	-0.009	22.970	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.016	-0.003	25.324	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.019	0.016	27.697	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.016	0.011	27.656	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.020	-0.013	26.660	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.017	-0.016	29.452	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.022	-0.005	32.658	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.764	0.858	29.498	0.043	0.043	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.026	-0.013	29.351	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.033	0.017	33.329	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.989	-0.997	36.166	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.019	-0.001	29.127	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.005	0.009	31.890	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.896	0.978	33.892	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.020	-0.033	34.941	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.013	-0.032	29.457	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.010	0.025	30.343	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.014	-0.003	29.829	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.014	-0.011	27.135	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.004	-0.014	27.585	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.030	0.015	27.810	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.010	-0.019	29.146	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.047	0.025	30.299	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.007	0.007	30.468	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.008	0.016	28.008	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.058	0.036	30.135	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.063	0.010	31.111	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.013	0.016	29.767	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.003	-0.014	27.188	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.025	0.024	26.672	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.010	-0.003	27.158	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.005	0.001	24.247	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.870	0.907	22.256	0.118	0.118	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.057	-0.015	22.687	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.031	0.003	24.337	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.077	-0.037	19.708	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.857	0.905	19.464	0.139	0.139	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.923	-0.955	20.116	-0.134	-0.134	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.011	-0.005	19.789	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.053	-0.023	14.902	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.929	0.956	17.297	0.157	0.157	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.060	-0.004	19.503	0.021	0.021	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.812	-0.902	16.154	-0.184	-0.184	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.005	-0.011	17.902	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.008	0.004	14.610	0.027	0.027	0.000	0.000	0.000	0.000
199	A	199	TRP	0	-0.029	-0.020	13.696	0.024	0.024	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.048	0.010	14.560	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.007	-0.009	17.144	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.003	0.012	14.555	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.041	-0.044	13.311	-0.038	-0.038	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.093	-0.035	8.413	0.100	0.100	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.878	-0.945	9.427	0.293	0.293	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-1.020	-1.013	4.816	2.151	2.282	-0.001	-0.011	-0.119	0.000
207	A	207	GLY	0	0.007	0.001	4.988	-0.434	-0.434	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.959	-1.001	6.760	-0.376	-0.376	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.053	0.052	8.840	-0.183	-0.183	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.055	-0.007	10.630	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.878	0.904	9.242	0.588	0.588	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.992	0.984	12.221	0.130	0.130	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.050	0.015	15.918	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.010	0.012	10.677	0.058	0.058	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.048	0.003	13.713	0.019	0.019	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.038	-0.023	16.067	0.035	0.035	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.035	0.028	16.857	0.024	0.024	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.943	0.988	15.736	0.277	0.277	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.919	0.962	17.853	0.220	0.220	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.033	0.023	20.985	0.018	0.018	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.032	0.008	20.790	0.014	0.014	0.000	0.000	0.000	0.000
222	A	222	MET	0	-0.045	-0.036	19.834	0.010	0.010	0.000	0.000	0.000	0.000
223	A	223	MET	0	-0.039	-0.021	22.475	0.011	0.011	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.039	-0.014	24.886	0.010	0.010	0.000	0.000	0.000	0.000
225	A	225	TYR	0	-0.026	-0.004	19.707	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.794	0.895	25.078	0.091	0.091	0.000	0.000	0.000	0.000
227	A	227	SER	0	0.061	0.038	28.176	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.040	0.018	31.595	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	GLN	0	0.037	0.019	32.832	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.766	-0.911	29.675	-0.069	-0.069	0.000	0.000	0.000	0.000
231	A	231	TRP	0	-0.040	-0.030	24.509	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.912	-0.960	31.413	-0.064	-0.064	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.124	-0.039	34.759	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.903	0.970	25.616	0.088	0.088	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.011	-0.004	26.446	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.031	0.034	32.185	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.915	0.939	34.181	0.050	0.050	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.012	0.014	32.314	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.937	0.969	32.482	0.053	0.053	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.003	0.008	26.325	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.011	0.012	28.886	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.972	-0.979	24.187	-0.099	-0.099	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.945	0.962	28.227	0.051	0.051	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.930	0.951	21.789	0.120	0.120	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.838	0.953	26.353	0.056	0.056	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.028	0.011	24.015	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.808	-0.894	22.612	-0.087	-0.087	0.000	0.000	0.000	0.000
248	A	248	GLN	0	0.001	-0.012	22.472	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.001	-0.004	25.847	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.912	0.937	29.340	0.050	0.050	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.004	-0.002	29.443	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.041	0.042	27.180	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.017	0.002	24.468	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.960	-0.988	27.455	-0.059	-0.059	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.085	-0.047	29.806	0.007	0.007	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.808	-0.916	26.244	-0.105	-0.105	0.000	0.000	0.000	0.000
257	A	257	VAL	0	0.001	0.010	26.785	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.800	-0.920	25.546	-0.106	-0.106	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.005	-0.002	23.452	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	260	TYR	0	0.015	0.009	22.125	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.021	-0.028	21.326	-0.017	-0.017	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.919	-0.976	18.674	-0.246	-0.246	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.039	0.031	17.249	-0.038	-0.038	0.000	0.000	0.000	0.000
264	A	264	HIS	0	-0.043	-0.035	16.276	-0.041	-0.041	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.012	0.002	15.565	-0.029	-0.029	0.000	0.000	0.000	0.000
266	A	266	GLN	0	0.019	-0.014	13.181	-0.101	-0.101	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.946	0.995	11.479	0.093	0.093	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.075	-0.035	10.504	-0.040	-0.040	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.006	-0.011	9.845	-0.118	-0.118	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.827	-0.882	7.268	-1.066	-1.066	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.875	0.952	5.372	-1.339	-1.339	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.016	-0.011	6.455	0.350	0.350	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.723	-0.860	7.242	-1.338	-1.338	0.000	0.000	0.000	0.000
274	A	274	PRO	0	0.016	-0.017	8.409	0.299	0.299	0.000	0.000	0.000	0.000
275	A	275	ASN	0	0.046	0.009	11.734	0.161	0.161	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.012	-0.010	10.763	0.100	0.100	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.029	-0.015	12.541	0.115	0.115	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.045	-0.026	14.245	0.081	0.081	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.011	-0.027	16.119	0.032	0.032	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.010	0.001	14.145	0.044	0.044	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.003	-0.009	17.965	0.045	0.045	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.035	-0.016	19.956	0.017	0.017	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.038	0.022	21.271	0.020	0.020	0.000	0.000	0.000	0.000
284	A	284	MET	0	-0.078	-0.045	21.479	0.011	0.011	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.798	-0.876	24.061	-0.120	-0.120	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.019	0.007	26.067	0.017	0.017	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.004	0.007	26.793	0.008	0.008	0.000	0.000	0.000	0.000
288	A	288	ASP	-1	-0.771	-0.902	28.599	-0.053	-0.053	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.057	-0.025	32.249	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.056	-0.034	33.543	0.004	0.004	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.869	-0.924	34.252	-0.047	-0.047	0.000	0.000	0.000	0.000
292	A	292	GLY	0	-0.068	-0.026	35.470	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.007	-0.009	36.186	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	GLY	0	-0.038	-0.027	39.178	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.047	0.039	39.898	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	GLY	0	-0.039	-0.018	40.789	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.016	-0.009	42.923	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.041	0.034	40.402	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ALA	0	0.067	0.024	36.720	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	PRO	0	0.011	-0.002	38.333	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.031	0.023	41.064	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	ALA	0	-0.015	-0.006	36.885	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.030	-0.017	35.400	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.027	-0.011	38.594	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.886	0.942	39.289	0.028	0.028	0.000	0.000	0.000	0.000
306	A	306	MET	0	-0.083	-0.014	34.111	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.968	0.975	38.261	0.013	0.013	0.000	0.000	0.000	0.000
308	A	308	VAL	0	-0.045	0.002	35.233	0.002	0.002	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.864	-0.947	38.417	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.948	0.980	39.194	0.011	0.011	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.019	-0.006	36.123	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.025	0.014	33.906	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	VAL	0	-0.004	0.000	34.118	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	MET	0	-0.014	0.003	32.514	0.002	0.002	0.000	0.000	0.000	0.000
315	A	315	GLY	0	0.059	0.027	32.143	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.008	0.024	31.447	0.003	0.003	0.000	0.000	0.000	0.000
317	A	317	ARG	1	0.949	0.956	33.318	0.034	0.034	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.033	-0.039	33.186	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.782	-0.873	29.523	-0.084	-0.084	0.000	0.000	0.000	0.000
320	A	320	ILE	0	0.024	0.008	29.661	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.081	-0.029	24.902	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	PHE	0	-0.035	-0.027	25.320	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.038	0.037	30.312	0.004	0.004	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.082	0.028	33.864	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	SER	0	-0.008	-0.009	35.877	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	GLN	0	0.005	-0.015	32.107	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	GLN	0	-0.040	-0.027	31.793	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	GLN	0	-0.016	-0.012	35.141	0.003	0.003	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.906	-0.949	37.105	-0.043	-0.043	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.034	-0.009	32.273	0.002	0.002	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.013	-0.016	36.707	0.002	0.002	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.859	-0.933	39.007	-0.027	-0.027	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.030	-0.023	40.147	0.002	0.002	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.024	-0.025	35.679	0.002	0.002	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.009	0.002	40.157	0.002	0.002	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.043	-0.013	43.347	0.002	0.002	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.016	-0.018	43.243	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	GLY	0	-0.090	-0.023	44.263	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.034	0.000	40.534	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.932	-0.974	42.630	-0.015	-0.015	0.000	0.000	0.000	0.000
341	A	341	VAL	0	-0.031	-0.022	38.966	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.028	-0.001	39.359	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	PHE	0	0.048	0.008	36.958	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.020	-0.024	37.283	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	PRO	0	-0.046	-0.017	36.667	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	346	VAL	0	0.014	0.003	33.830	0.002	0.002	0.000	0.000	0.000	0.000
347	A	347	ASP	-1	-0.993	-0.992	36.059	-0.040	-0.040	0.000	0.000	0.000	0.000
348	A	348	THR	0	0.023	-0.007	32.354	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	PRO	0	0.004	0.020	32.807	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.034	0.007	28.319	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.024	0.019	28.233	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	352	HIS	1	0.775	0.862	23.724	0.097	0.097	0.000	0.000	0.000	0.000
353	A	353	ASP	-1	-0.817	-0.926	22.614	-0.116	-0.116	0.000	0.000	0.000	0.000
354	A	354	ALA	0	-0.038	-0.004	25.186	0.005	0.005	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.022	-0.002	22.177	0.003	0.003	0.000	0.000	0.000	0.000
356	A	356	LEU	0	-0.046	-0.020	20.476	0.006	0.006	0.000	0.000	0.000	0.000
357	A	357	VAL	0	-0.019	-0.026	23.903	0.005	0.005	0.000	0.000	0.000	0.000
358	A	358	ASP	-1	-0.819	-0.894	26.015	-0.039	-0.039	0.000	0.000	0.000	0.000
359	A	359	ILE	0	0.035	0.005	25.775	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	GLU	-1	-0.920	-0.947	29.579	-0.027	-0.027	0.000	0.000	0.000	0.000
361	A	361	ARG	1	0.867	0.931	32.828	0.040	0.040	0.000	0.000	0.000	0.000
362	A	362	PHE	0	-0.011	-0.028	30.215	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	GLY	0	0.021	0.002	31.191	0.002	0.002	0.000	0.000	0.000	0.000
364	A	364	PRO	0	0.020	0.007	31.969	0.002	0.002	0.000	0.000	0.000	0.000
365	A	365	PRO	0	-0.024	-0.014	34.587	0.002	0.002	0.000	0.000	0.000	0.000
366	A	366	VAL	0	0.031	0.016	30.203	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	ALA	0	0.047	0.027	33.546	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	LYS	1	0.928	0.971	34.710	0.016	0.016	0.000	0.000	0.000	0.000
369	A	369	PHE	0	-0.016	-0.013	34.825	0.001	0.001	0.000	0.000	0.000	0.000
370	A	370	LEU	0	0.032	0.005	30.936	0.001	0.001	0.000	0.000	0.000	0.000
371	A	371	ALA	0	0.003	0.012	35.583	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	ILE	0	-0.092	-0.044	38.338	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	VAL	0	-0.081	-0.024	35.808	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.004	0.014	37.250	0.001	0.001	0.000	0.000	0.000	0.000

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