FMO DATABASE

FMODB ID: YZ7L2

Calculation Name: 3VPZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VPZ

Chain ID: A

ChEMBL ID:

UniProt ID: H7CHS4

Base Structure: X-ray

Registration Date: 2023-06-26

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4356896.32604
FMO2-HF: Nuclear repulsion	4237162.194206
FMO2-HF: Total energy	-119734.131834
FMO2-MP2: Total energy	-120083.947848

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:7:GLN)

Summations of interaction energy for fragment #1(A:7:GLN)

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.
-19.541	-16.861	6.47	-4.225	-4.925	-0.045

Interaction energy analysis for fragmet #1(A:7:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.065 / q_NPA : -0.051

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	9	ASP	-1	-0.827	-0.915	1.954	-23.221	-21.085	6.401	-4.113	-4.424	-0.045
4	A	10	PRO	0	0.010	0.005	2.895	2.426	2.970	0.069	-0.112	-0.501	0.000
5	A	11	ILE	0	-0.030	-0.020	5.644	0.672	0.672	0.000	0.000	0.000	0.000
6	A	12	LEU	0	-0.023	0.010	9.398	0.217	0.217	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.014	-0.002	12.408	0.062	0.062	0.000	0.000	0.000	0.000
8	A	14	ALA	0	0.000	-0.011	15.218	0.073	0.073	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.809	-0.888	18.889	-0.489	-0.489	0.000	0.000	0.000	0.000
10	A	16	ILE	0	0.016	0.008	22.271	0.041	0.041	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.029	0.009	25.242	0.003	0.003	0.000	0.000	0.000	0.000
12	A	18	GLY	0	0.029	0.020	28.841	0.026	0.026	0.000	0.000	0.000	0.000
13	A	19	THR	0	0.001	-0.012	30.452	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	20	ASN	0	-0.034	0.000	27.733	0.020	0.020	0.000	0.000	0.000	0.000
15	A	21	ALA	0	0.001	0.018	24.344	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	22	ARG	1	0.764	0.864	20.769	0.484	0.484	0.000	0.000	0.000	0.000
17	A	23	PHE	0	-0.017	-0.017	17.149	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	24	ALA	0	-0.005	0.000	15.068	0.080	0.080	0.000	0.000	0.000	0.000
19	A	25	LEU	0	0.020	0.020	9.502	-0.092	-0.092	0.000	0.000	0.000	0.000
20	A	26	ILE	0	0.000	0.004	9.261	0.158	0.158	0.000	0.000	0.000	0.000
21	A	27	THR	0	-0.046	-0.064	6.466	-0.709	-0.709	0.000	0.000	0.000	0.000
22	A	28	ALA	0	0.011	-0.006	5.405	-1.431	-1.431	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.023	-0.008	7.277	0.197	0.197	0.000	0.000	0.000	0.000
24	A	30	ASP	-1	-0.832	-0.898	9.157	0.075	0.075	0.000	0.000	0.000	0.000
25	A	31	ALA	0	0.004	-0.018	11.194	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	32	ALA	0	-0.055	-0.017	13.003	0.029	0.029	0.000	0.000	0.000	0.000
27	A	33	LYS	1	0.793	0.870	15.277	0.332	0.332	0.000	0.000	0.000	0.000
28	A	34	ASN	0	-0.026	0.004	15.554	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-0.785	-0.879	14.693	-0.455	-0.455	0.000	0.000	0.000	0.000
30	A	36	PHE	0	-0.015	-0.013	11.523	-0.076	-0.076	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.001	0.006	9.795	0.169	0.169	0.000	0.000	0.000	0.000
32	A	38	ILE	0	-0.023	-0.021	11.021	-0.335	-0.335	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.804	-0.870	9.837	-1.030	-1.030	0.000	0.000	0.000	0.000
34	A	40	TYR	0	-0.035	-0.049	10.784	0.060	0.060	0.000	0.000	0.000	0.000
35	A	41	ASN	0	0.004	0.015	15.512	0.034	0.034	0.000	0.000	0.000	0.000
36	A	42	HIS	0	0.054	0.038	17.964	0.073	0.073	0.000	0.000	0.000	0.000
37	A	43	THR	0	-0.031	-0.039	20.581	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	44	PHE	0	-0.019	0.006	22.254	0.029	0.029	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.059	0.029	26.697	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	46	SER	0	-0.011	-0.036	28.281	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.029	-0.018	29.324	0.000	0.000	0.000	0.000	0.000	0.000
42	A	48	ASP	-1	-0.886	-0.930	28.632	-0.225	-0.225	0.000	0.000	0.000	0.000
43	A	49	PHE	0	-0.035	-0.021	25.477	0.002	0.002	0.000	0.000	0.000	0.000
44	A	50	GLY	0	0.015	0.017	29.252	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	51	SER	0	-0.012	-0.018	27.239	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.080	0.064	22.203	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	53	GLN	0	0.038	0.018	22.280	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	54	ASN	0	-0.010	-0.006	22.300	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	55	ALA	0	0.045	0.037	23.404	0.000	0.000	0.000	0.000	0.000	0.000
50	A	56	THR	0	0.004	-0.011	17.730	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	57	ARG	1	0.895	0.936	18.472	0.284	0.284	0.000	0.000	0.000	0.000
52	A	58	HIS	0	-0.003	0.014	19.520	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	59	TYR	0	0.052	0.023	14.659	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	60	LEU	0	0.021	0.015	13.084	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	61	SER	0	-0.113	-0.066	15.536	0.039	0.039	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.064	-0.052	17.899	0.055	0.055	0.000	0.000	0.000	0.000
57	A	63	VAL	0	-0.020	-0.003	12.875	0.025	0.025	0.000	0.000	0.000	0.000
58	A	64	PRO	0	0.013	0.008	12.269	-0.111	-0.111	0.000	0.000	0.000	0.000
59	A	65	HIS	0	-0.049	-0.017	11.032	0.099	0.099	0.000	0.000	0.000	0.000
60	A	66	ILE	0	-0.016	-0.010	6.606	0.033	0.033	0.000	0.000	0.000	0.000
61	A	67	LYS	1	0.981	0.997	8.370	0.537	0.537	0.000	0.000	0.000	0.000
62	A	68	PRO	0	-0.006	0.014	7.085	-0.191	-0.191	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.001	-0.007	7.007	0.671	0.671	0.000	0.000	0.000	0.000
64	A	70	ARG	1	0.834	0.914	7.061	3.879	3.879	0.000	0.000	0.000	0.000
65	A	71	ALA	0	0.010	0.001	10.698	-0.076	-0.076	0.000	0.000	0.000	0.000
66	A	72	CYS	0	-0.065	-0.011	13.635	0.138	0.138	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.021	-0.008	16.365	0.014	0.014	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.050	0.037	19.803	0.040	0.040	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.057	-0.043	22.162	0.021	0.021	0.000	0.000	0.000	0.000
70	A	76	ALA	0	0.034	0.024	25.624	0.017	0.017	0.000	0.000	0.000	0.000
71	A	77	GLY	0	-0.014	-0.023	28.984	0.025	0.025	0.000	0.000	0.000	0.000
72	A	78	PRO	0	-0.061	-0.022	29.996	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	79	ILE	0	0.059	0.036	25.613	0.002	0.002	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.898	0.928	29.569	0.262	0.262	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.010	0.006	31.148	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	82	GLY	0	0.049	0.038	27.079	0.006	0.006	0.000	0.000	0.000	0.000
77	A	83	GLN	0	0.010	0.023	27.433	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	84	VAL	0	0.010	0.003	25.795	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	85	HIS	0	-0.009	-0.024	29.186	0.008	0.008	0.000	0.000	0.000	0.000
80	A	86	LEU	0	0.040	0.032	27.118	0.013	0.013	0.000	0.000	0.000	0.000
81	A	87	THR	0	-0.020	-0.026	31.696	0.004	0.004	0.000	0.000	0.000	0.000
82	A	88	ASN	0	-0.015	-0.006	33.943	0.020	0.020	0.000	0.000	0.000	0.000
83	A	89	LEU	0	0.007	0.014	29.024	0.007	0.007	0.000	0.000	0.000	0.000
84	A	90	GLY	0	-0.020	0.002	32.550	0.001	0.001	0.000	0.000	0.000	0.000
85	A	91	TRP	0	-0.037	-0.032	25.458	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	92	HIS	0	0.007	0.008	30.003	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	93	PHE	0	-0.036	-0.017	23.543	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	94	SER	0	-0.002	0.005	26.822	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.033	-0.002	21.865	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	96	SER	0	0.024	0.008	22.146	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	97	GLU	-1	-0.850	-0.938	22.555	-0.340	-0.340	0.000	0.000	0.000	0.000
92	A	98	PHE	0	0.026	0.000	18.388	0.004	0.004	0.000	0.000	0.000	0.000
93	A	99	LYS	1	0.885	0.953	16.549	0.717	0.717	0.000	0.000	0.000	0.000
94	A	100	GLN	0	-0.016	-0.009	17.846	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	101	ALA	0	-0.056	-0.031	19.511	0.010	0.010	0.000	0.000	0.000	0.000
96	A	102	PHE	0	-0.053	-0.025	15.363	0.042	0.042	0.000	0.000	0.000	0.000
97	A	103	SER	0	-0.079	-0.032	14.680	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	104	PHE	0	-0.003	0.017	12.294	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	105	LEU	0	0.037	0.012	10.022	0.160	0.160	0.000	0.000	0.000	0.000
100	A	106	GLN	0	-0.040	-0.019	12.701	0.204	0.204	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.030	-0.017	13.883	-0.124	-0.124	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.838	-0.889	16.631	-0.723	-0.723	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.029	-0.034	18.597	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	110	ILE	0	0.025	0.016	20.334	0.049	0.049	0.000	0.000	0.000	0.000
105	A	111	ASN	0	0.033	0.004	23.607	0.005	0.005	0.000	0.000	0.000	0.000
106	A	112	ASP	-1	-0.829	-0.919	25.147	-0.381	-0.381	0.000	0.000	0.000	0.000
107	A	113	PHE	0	0.025	0.011	25.832	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	114	ALA	0	-0.003	0.000	25.613	0.002	0.002	0.000	0.000	0.000	0.000
109	A	115	ALA	0	-0.007	-0.002	21.646	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	116	PHE	0	-0.013	-0.016	22.643	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	117	ALA	0	-0.006	-0.006	24.958	0.004	0.004	0.000	0.000	0.000	0.000
112	A	118	TYR	0	0.035	-0.004	20.242	0.016	0.016	0.000	0.000	0.000	0.000
113	A	119	ALA	0	0.002	-0.011	20.473	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	120	ALA	0	-0.008	0.007	21.546	0.003	0.003	0.000	0.000	0.000	0.000
115	A	121	PRO	0	-0.004	-0.003	20.638	0.026	0.026	0.000	0.000	0.000	0.000
116	A	122	TYR	0	-0.035	-0.006	16.407	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.048	-0.014	19.471	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	124	ASP	-1	-0.758	-0.870	21.287	-0.255	-0.255	0.000	0.000	0.000	0.000
119	A	125	SER	0	-0.020	-0.022	22.495	0.022	0.022	0.000	0.000	0.000	0.000
120	A	126	ASN	0	-0.103	-0.048	23.602	0.042	0.042	0.000	0.000	0.000	0.000
121	A	127	GLN	0	-0.077	-0.044	22.377	0.003	0.003	0.000	0.000	0.000	0.000
122	A	128	ASN	0	-0.009	-0.027	25.288	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	129	VAL	0	0.015	0.012	29.183	0.016	0.016	0.000	0.000	0.000	0.000
124	A	130	VAL	0	0.000	-0.001	32.105	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	131	ILE	0	-0.028	-0.008	34.079	0.009	0.009	0.000	0.000	0.000	0.000
126	A	132	LYS	1	0.781	0.877	36.527	0.140	0.140	0.000	0.000	0.000	0.000
127	A	133	ALA	0	0.036	0.025	35.902	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.066	-0.001	34.423	0.002	0.002	0.000	0.000	0.000	0.000
129	A	135	GLN	0	-0.086	-0.020	32.944	0.000	0.000	0.000	0.000	0.000	0.000
130	A	136	ALA	0	0.031	0.018	29.559	0.002	0.002	0.000	0.000	0.000	0.000
131	A	137	ASP	-1	-0.826	-0.885	30.670	-0.157	-0.157	0.000	0.000	0.000	0.000
132	A	138	GLU	-1	-0.818	-0.896	23.319	-0.304	-0.304	0.000	0.000	0.000	0.000
133	A	139	ASN	0	-0.121	-0.066	26.608	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	140	SER	0	-0.025	-0.027	28.599	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	141	ASN	0	-0.038	-0.027	29.124	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	142	ILE	0	-0.012	0.018	25.766	0.014	0.014	0.000	0.000	0.000	0.000
137	A	143	ALA	0	0.012	0.007	29.803	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	144	VAL	0	-0.011	0.000	27.654	0.001	0.001	0.000	0.000	0.000	0.000
139	A	145	MET	0	0.001	0.009	31.124	0.010	0.010	0.000	0.000	0.000	0.000
140	A	146	GLY	0	0.041	0.003	33.065	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	147	PRO	0	-0.005	0.017	34.366	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	148	GLY	0	0.010	-0.009	35.920	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	149	THR	0	-0.010	-0.019	36.601	0.011	0.011	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.040	0.025	37.524	0.010	0.010	0.000	0.000	0.000	0.000
145	A	151	PHE	0	-0.059	-0.041	37.480	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	152	GLY	0	0.035	0.028	33.592	0.001	0.001	0.000	0.000	0.000	0.000
147	A	153	ALA	0	0.001	-0.023	33.689	0.007	0.007	0.000	0.000	0.000	0.000
148	A	154	ALA	0	-0.020	0.011	29.723	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	155	CYS	0	-0.020	0.000	30.520	0.011	0.011	0.000	0.000	0.000	0.000
150	A	156	LEU	0	0.007	0.025	23.834	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	157	VAL	0	0.001	-0.007	27.649	0.023	0.023	0.000	0.000	0.000	0.000
152	A	158	ARG	1	0.798	0.856	23.929	0.267	0.267	0.000	0.000	0.000	0.000
153	A	159	THR	0	0.008	0.001	27.815	0.025	0.025	0.000	0.000	0.000	0.000
154	A	160	ALA	0	0.020	0.014	27.592	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	161	GLN	0	-0.034	-0.029	28.339	0.010	0.010	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.045	-0.014	25.592	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	163	SER	0	0.049	0.028	23.544	0.017	0.017	0.000	0.000	0.000	0.000
158	A	164	ALA	0	-0.025	-0.003	25.240	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	165	VAL	0	0.022	0.015	24.369	0.015	0.015	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.033	0.002	27.256	0.005	0.005	0.000	0.000	0.000	0.000
161	A	167	SER	0	0.025	0.000	28.890	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	168	SER	0	-0.039	-0.039	31.147	0.020	0.020	0.000	0.000	0.000	0.000
163	A	169	GLU	-1	-0.831	-0.908	34.849	-0.218	-0.218	0.000	0.000	0.000	0.000
164	A	170	GLY	0	0.019	0.014	37.074	0.013	0.013	0.000	0.000	0.000	0.000
165	A	171	GLY	0	0.030	0.016	38.288	0.011	0.011	0.000	0.000	0.000	0.000
166	A	172	HIS	1	0.767	0.845	39.253	0.197	0.197	0.000	0.000	0.000	0.000
167	A	173	ILE	0	0.034	0.034	42.012	0.008	0.008	0.000	0.000	0.000	0.000
168	A	174	SER	0	-0.001	-0.019	44.554	0.000	0.000	0.000	0.000	0.000	0.000
169	A	175	LEU	0	-0.035	-0.008	46.496	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	176	ALA	0	0.026	0.017	48.312	0.006	0.006	0.000	0.000	0.000	0.000
171	A	177	ALA	0	-0.037	-0.018	50.104	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.029	-0.019	49.714	0.000	0.000	0.000	0.000	0.000	0.000
173	A	179	THR	0	-0.014	-0.024	52.867	0.006	0.006	0.000	0.000	0.000	0.000
174	A	180	ASP	-1	-0.818	-0.920	55.389	-0.072	-0.072	0.000	0.000	0.000	0.000
175	A	181	LEU	0	-0.001	0.009	54.766	0.002	0.002	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.694	-0.801	52.128	-0.101	-0.101	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.009	-0.001	54.451	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	184	LYS	1	0.845	0.913	57.250	0.074	0.074	0.000	0.000	0.000	0.000
179	A	185	LEU	0	0.028	0.013	53.198	0.000	0.000	0.000	0.000	0.000	0.000
180	A	186	LEU	0	-0.038	-0.013	51.718	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	187	ILE	0	-0.064	-0.023	55.376	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	188	GLU	-1	-0.800	-0.883	57.393	-0.078	-0.078	0.000	0.000	0.000	0.000
183	A	189	LEU	0	0.017	-0.002	51.203	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	190	ARG	1	0.917	0.966	54.233	0.096	0.096	0.000	0.000	0.000	0.000
185	A	191	LYS	1	0.740	0.861	56.046	0.078	0.078	0.000	0.000	0.000	0.000
186	A	192	GLU	-1	-0.844	-0.897	53.992	-0.091	-0.091	0.000	0.000	0.000	0.000
187	A	193	HIS	0	-0.030	-0.018	49.331	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	194	PRO	0	0.009	-0.003	52.977	0.000	0.000	0.000	0.000	0.000	0.000
189	A	195	HIS	0	-0.076	-0.040	46.435	0.007	0.007	0.000	0.000	0.000	0.000
190	A	196	VAL	0	0.014	0.015	49.654	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	197	SER	0	0.007	0.002	45.063	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	198	LEU	0	0.041	0.008	41.257	0.003	0.003	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.768	-0.858	39.755	-0.187	-0.187	0.000	0.000	0.000	0.000
194	A	200	THR	0	-0.048	0.016	42.836	0.000	0.000	0.000	0.000	0.000	0.000
195	A	201	VAL	0	0.032	0.023	45.483	0.006	0.006	0.000	0.000	0.000	0.000
196	A	202	PHE	0	-0.023	-0.009	41.250	0.000	0.000	0.000	0.000	0.000	0.000
197	A	203	SER	0	0.012	-0.012	40.522	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	204	GLY	0	0.015	0.003	40.901	0.008	0.008	0.000	0.000	0.000	0.000
199	A	205	PRO	0	-0.005	-0.018	42.383	0.008	0.008	0.000	0.000	0.000	0.000
200	A	206	GLY	0	0.017	0.021	44.507	0.007	0.007	0.000	0.000	0.000	0.000
201	A	207	ILE	0	0.020	0.012	43.073	0.007	0.007	0.000	0.000	0.000	0.000
202	A	208	ALA	0	0.026	0.012	46.951	0.007	0.007	0.000	0.000	0.000	0.000
203	A	209	HIS	0	-0.076	-0.038	47.135	0.007	0.007	0.000	0.000	0.000	0.000
204	A	210	LEU	0	0.009	0.005	48.541	0.005	0.005	0.000	0.000	0.000	0.000
205	A	211	TYR	0	0.039	0.020	51.040	0.006	0.006	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.817	0.895	52.928	0.096	0.096	0.000	0.000	0.000	0.000
207	A	213	ALA	0	0.004	0.005	54.182	0.004	0.004	0.000	0.000	0.000	0.000
208	A	214	MET	0	0.026	0.002	53.391	0.004	0.004	0.000	0.000	0.000	0.000
209	A	215	ALA	0	-0.027	-0.003	56.376	0.004	0.004	0.000	0.000	0.000	0.000
210	A	216	ALA	0	0.013	0.017	58.782	0.003	0.003	0.000	0.000	0.000	0.000
211	A	217	VAL	0	-0.037	-0.028	58.490	0.003	0.003	0.000	0.000	0.000	0.000
212	A	218	ASN	0	-0.073	-0.044	58.913	0.004	0.004	0.000	0.000	0.000	0.000
213	A	219	GLY	0	-0.017	0.007	62.284	0.002	0.002	0.000	0.000	0.000	0.000
214	A	220	ILE	0	-0.044	-0.026	60.675	0.002	0.002	0.000	0.000	0.000	0.000
215	A	221	THR	0	-0.027	-0.023	61.665	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	222	ALA	0	-0.005	0.001	56.996	0.000	0.000	0.000	0.000	0.000	0.000
217	A	223	LYS	1	0.967	0.996	56.518	0.078	0.078	0.000	0.000	0.000	0.000
218	A	224	HIS	0	0.003	-0.009	51.614	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	225	LEU	0	-0.016	0.000	51.495	0.001	0.001	0.000	0.000	0.000	0.000
220	A	226	ASP	-1	-0.791	-0.881	46.379	-0.124	-0.124	0.000	0.000	0.000	0.000
221	A	227	ALA	0	0.033	-0.004	43.897	0.003	0.003	0.000	0.000	0.000	0.000
222	A	228	ALA	0	-0.004	0.009	43.667	0.001	0.001	0.000	0.000	0.000	0.000
223	A	229	GLN	0	-0.053	-0.048	45.443	0.009	0.009	0.000	0.000	0.000	0.000
224	A	230	ILE	0	0.011	0.001	48.525	0.005	0.005	0.000	0.000	0.000	0.000
225	A	231	SER	0	-0.006	-0.008	44.750	0.005	0.005	0.000	0.000	0.000	0.000
226	A	232	ASN	0	-0.027	-0.021	46.802	0.002	0.002	0.000	0.000	0.000	0.000
227	A	233	LEU	0	0.034	0.005	49.321	0.004	0.004	0.000	0.000	0.000	0.000
228	A	234	ALA	0	-0.068	-0.012	50.139	0.004	0.004	0.000	0.000	0.000	0.000
229	A	235	ASN	0	-0.003	-0.012	46.608	0.004	0.004	0.000	0.000	0.000	0.000
230	A	236	THR	0	-0.054	-0.054	50.946	0.002	0.002	0.000	0.000	0.000	0.000
231	A	237	GLY	0	0.001	0.011	53.940	0.004	0.004	0.000	0.000	0.000	0.000
232	A	238	GLU	-1	-0.912	-0.923	55.500	-0.075	-0.075	0.000	0.000	0.000	0.000
233	A	239	CYS	0	-0.128	-0.046	51.844	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	240	GLU	-1	-0.859	-0.916	55.231	-0.071	-0.071	0.000	0.000	0.000	0.000
235	A	241	VAL	0	0.032	0.006	55.831	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	243	ASP	-1	-0.770	-0.861	51.280	-0.096	-0.096	0.000	0.000	0.000	0.000
237	A	244	ALA	0	0.024	0.008	51.271	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	245	THR	0	-0.040	-0.037	49.597	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	246	LEU	0	0.004	-0.002	45.842	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	247	ASN	0	0.024	0.024	47.018	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	248	GLN	0	0.027	-0.003	48.371	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	249	PHE	0	-0.026	-0.020	41.410	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	250	CYS	0	-0.032	-0.006	43.917	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	251	ASP	-1	-0.770	-0.890	44.737	-0.104	-0.104	0.000	0.000	0.000	0.000
245	A	252	TRP	0	-0.035	-0.042	46.934	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	253	LEU	0	0.017	0.003	39.631	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	254	GLY	0	0.038	0.019	42.419	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	255	SER	0	-0.026	-0.005	43.579	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	256	ALA	0	0.040	0.026	42.942	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	257	ALA	0	0.015	-0.001	39.026	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	258	GLY	0	0.062	0.023	39.804	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	259	ASP	-1	-0.865	-0.920	41.982	-0.127	-0.127	0.000	0.000	0.000	0.000
253	A	260	LEU	0	-0.020	-0.015	37.664	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	261	ALA	0	0.000	0.000	37.270	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	262	LEU	0	-0.027	-0.008	38.110	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	263	ALA	0	-0.040	-0.020	39.872	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	264	TYR	0	-0.035	-0.026	34.538	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	265	GLY	0	0.039	0.026	35.061	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	266	ALA	0	-0.024	0.000	33.621	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	267	LEU	0	0.002	-0.014	34.039	0.002	0.002	0.000	0.000	0.000	0.000
261	A	268	GLY	0	0.031	0.038	29.723	0.009	0.009	0.000	0.000	0.000	0.000
262	A	269	GLY	0	-0.029	-0.019	29.560	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	270	LEU	0	-0.040	-0.022	31.867	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	271	PHE	0	0.031	0.011	27.207	0.008	0.008	0.000	0.000	0.000	0.000
265	A	272	ILE	0	-0.019	-0.020	31.550	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	273	GLY	0	0.051	0.028	30.845	0.000	0.000	0.000	0.000	0.000	0.000
267	A	274	GLY	0	0.001	0.005	31.043	0.015	0.015	0.000	0.000	0.000	0.000
268	A	275	GLY	0	0.001	-0.005	32.775	0.002	0.002	0.000	0.000	0.000	0.000
269	A	276	ILE	0	-0.029	-0.008	34.140	0.009	0.009	0.000	0.000	0.000	0.000
270	A	277	LEU	0	0.055	0.020	36.337	0.007	0.007	0.000	0.000	0.000	0.000
271	A	278	PRO	0	0.084	0.041	32.971	0.012	0.012	0.000	0.000	0.000	0.000
272	A	279	ARG	1	0.857	0.928	33.909	0.205	0.205	0.000	0.000	0.000	0.000
273	A	280	MET	0	-0.033	-0.013	38.672	0.008	0.008	0.000	0.000	0.000	0.000
274	A	281	GLN	0	0.029	0.030	35.828	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	282	SER	0	0.030	-0.001	39.436	0.001	0.001	0.000	0.000	0.000	0.000
276	A	283	ARG	1	0.833	0.891	42.593	0.106	0.106	0.000	0.000	0.000	0.000
277	A	284	LEU	0	-0.001	-0.008	38.824	0.003	0.003	0.000	0.000	0.000	0.000
278	A	285	LEU	0	-0.032	-0.004	38.758	0.002	0.002	0.000	0.000	0.000	0.000
279	A	286	GLU	-1	-0.928	-0.950	42.754	-0.086	-0.086	0.000	0.000	0.000	0.000
280	A	287	SER	0	-0.084	-0.032	44.838	0.003	0.003	0.000	0.000	0.000	0.000
281	A	288	ARG	1	0.867	0.901	46.472	0.083	0.083	0.000	0.000	0.000	0.000
282	A	289	PHE	0	0.020	0.023	39.199	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	290	VAL	0	0.057	0.014	41.179	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	291	GLU	-1	-0.879	-0.907	43.540	-0.086	-0.086	0.000	0.000	0.000	0.000
285	A	292	ARG	1	0.781	0.851	46.925	0.104	0.104	0.000	0.000	0.000	0.000
286	A	293	PHE	0	0.003	0.019	38.132	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	294	SER	0	-0.003	-0.026	43.798	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	295	GLN	0	-0.053	-0.013	45.054	0.003	0.003	0.000	0.000	0.000	0.000
289	A	296	LYS	1	0.782	0.888	44.775	0.122	0.122	0.000	0.000	0.000	0.000
290	A	297	GLY	0	0.043	0.023	48.225	0.000	0.000	0.000	0.000	0.000	0.000
291	A	298	ILE	0	0.010	-0.001	48.903	0.000	0.000	0.000	0.000	0.000	0.000
292	A	299	MET	0	0.000	0.016	44.625	0.000	0.000	0.000	0.000	0.000	0.000
293	A	300	SER	0	-0.010	-0.028	44.698	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	301	GLN	0	-0.035	-0.018	42.936	0.002	0.002	0.000	0.000	0.000	0.000
295	A	302	TYR	0	0.020	0.018	38.263	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	303	ASN	0	-0.001	-0.023	40.023	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	304	GLY	0	0.021	0.002	40.364	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	305	GLN	0	-0.024	0.002	37.946	0.004	0.004	0.000	0.000	0.000	0.000
299	A	306	VAL	0	0.018	0.014	35.160	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	307	PRO	0	-0.030	0.014	32.131	0.005	0.005	0.000	0.000	0.000	0.000
301	A	308	VAL	0	-0.008	-0.014	34.213	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	309	THR	0	0.007	0.002	29.579	0.017	0.017	0.000	0.000	0.000	0.000
303	A	310	LEU	0	-0.003	0.010	32.398	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	311	VAL	0	-0.004	-0.010	27.428	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	312	THR	0	-0.076	-0.054	28.634	0.018	0.018	0.000	0.000	0.000	0.000
306	A	313	GLN	0	0.079	0.060	21.444	0.025	0.025	0.000	0.000	0.000	0.000
307	A	314	ASP	-1	-0.888	-0.941	24.793	-0.328	-0.328	0.000	0.000	0.000	0.000
308	A	315	ASN	0	0.007	0.001	19.172	0.024	0.024	0.000	0.000	0.000	0.000
309	A	316	ILE	0	0.043	0.032	20.679	-0.067	-0.067	0.000	0.000	0.000	0.000
310	A	317	PRO	0	0.033	0.013	21.397	-0.046	-0.046	0.000	0.000	0.000	0.000
311	A	318	LEU	0	-0.011	-0.004	17.044	-0.045	-0.045	0.000	0.000	0.000	0.000
312	A	319	ILE	0	0.022	0.020	16.611	-0.135	-0.135	0.000	0.000	0.000	0.000
313	A	320	GLY	0	0.040	0.020	17.455	-0.054	-0.054	0.000	0.000	0.000	0.000
314	A	321	ALA	0	-0.022	-0.034	17.029	-0.018	-0.018	0.000	0.000	0.000	0.000
315	A	322	ALA	0	-0.003	-0.003	13.121	-0.091	-0.091	0.000	0.000	0.000	0.000
316	A	323	ALA	0	0.002	0.006	14.338	-0.096	-0.096	0.000	0.000	0.000	0.000
317	A	324	CYS	0	-0.028	0.005	16.764	0.082	0.082	0.000	0.000	0.000	0.000
318	A	325	LEU	0	-0.025	-0.002	11.518	-0.025	-0.025	0.000	0.000	0.000	0.000
319	A	326	HIS	0	-0.012	-0.019	8.742	-0.464	-0.464	0.000	0.000	0.000	0.000
320	A	327	ASN	0	-0.060	-0.031	12.983	0.010	0.010	0.000	0.000	0.000	0.000
321	A	328	SER	0	-0.086	-0.046	15.848	0.063	0.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLN)