FMO DATABASE

FMODB ID: 49G4N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4353985.304489
FMO2-HF: Nuclear repulsion	4234252.88218
FMO2-HF: Total energy	-119732.422309
FMO2-MP2: Total energy	-120082.493746

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.
-7.452	-4.21	1.943	-1.884	-3.301	-0.007

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 : -0.040 / q_NPA : -0.034

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	-0.850	-0.928	2.733	-5.429	-2.934	1.780	-1.601	-2.675	-0.007
4	A	10	PRO	0	0.000	0.011	2.579	-0.308	0.430	0.164	-0.278	-0.624	0.000
5	A	11	ILE	0	-0.032	-0.014	5.571	0.823	0.823	0.000	0.000	0.000	0.000
6	A	12	LEU	0	-0.034	-0.004	9.334	-0.110	-0.110	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.008	0.003	12.130	0.148	0.148	0.000	0.000	0.000	0.000
8	A	14	ALA	0	-0.009	-0.020	15.113	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.832	-0.896	18.637	-0.242	-0.242	0.000	0.000	0.000	0.000
10	A	16	ILE	0	0.014	-0.007	22.064	0.001	0.001	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.020	0.004	24.711	0.017	0.017	0.000	0.000	0.000	0.000
12	A	18	GLY	0	0.026	0.019	28.057	0.015	0.015	0.000	0.000	0.000	0.000
13	A	19	THR	0	0.002	-0.019	29.785	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	20	ASN	0	-0.041	-0.020	26.904	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	21	ALA	0	0.027	0.035	23.269	0.007	0.007	0.000	0.000	0.000	0.000
16	A	22	ARG	1	0.783	0.873	20.041	0.330	0.330	0.000	0.000	0.000	0.000
17	A	23	PHE	0	0.007	-0.002	16.621	0.030	0.030	0.000	0.000	0.000	0.000
18	A	24	ALA	0	-0.001	0.005	14.686	0.010	0.010	0.000	0.000	0.000	0.000
19	A	25	LEU	0	0.005	0.001	9.137	0.008	0.008	0.000	0.000	0.000	0.000
20	A	26	ILE	0	-0.007	0.003	9.568	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	27	THR	0	-0.034	-0.054	5.677	-0.253	-0.253	0.000	0.000	0.000	0.000
22	A	28	ALA	0	0.017	-0.009	5.169	-1.340	-1.331	-0.001	-0.005	-0.002	0.000
23	A	29	PHE	0	-0.028	0.002	7.179	0.150	0.150	0.000	0.000	0.000	0.000
24	A	30	ASP	-1	-0.848	-0.927	8.512	0.509	0.509	0.000	0.000	0.000	0.000
25	A	31	ALA	0	0.010	-0.014	10.824	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	32	ALA	0	-0.056	-0.015	12.696	-0.053	-0.053	0.000	0.000	0.000	0.000
27	A	33	LYS	1	0.880	0.940	14.691	0.180	0.180	0.000	0.000	0.000	0.000
28	A	34	ASN	0	0.009	0.019	14.941	0.012	0.012	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-0.859	-0.934	14.162	-0.268	-0.268	0.000	0.000	0.000	0.000
30	A	36	PHE	0	-0.024	-0.017	11.462	0.006	0.006	0.000	0.000	0.000	0.000
31	A	37	VAL	0	0.009	0.005	9.632	0.068	0.068	0.000	0.000	0.000	0.000
32	A	38	ILE	0	-0.045	-0.024	10.584	-0.265	-0.265	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.864	-0.911	8.703	-2.184	-2.184	0.000	0.000	0.000	0.000
34	A	40	TYR	0	0.026	0.008	9.527	0.178	0.178	0.000	0.000	0.000	0.000
35	A	41	ASN	0	0.044	0.024	14.387	0.064	0.064	0.000	0.000	0.000	0.000
36	A	42	HIS	0	0.028	0.026	17.232	0.030	0.030	0.000	0.000	0.000	0.000
37	A	43	THR	0	-0.017	-0.017	19.851	0.019	0.019	0.000	0.000	0.000	0.000
38	A	44	PHE	0	-0.042	-0.022	21.884	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.082	0.043	25.654	0.006	0.006	0.000	0.000	0.000	0.000
40	A	46	SER	0	0.017	-0.005	27.694	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.035	-0.020	28.702	0.004	0.004	0.000	0.000	0.000	0.000
42	A	48	ASP	-1	-0.890	-0.931	28.113	-0.222	-0.222	0.000	0.000	0.000	0.000
43	A	49	PHE	0	-0.051	-0.027	24.669	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	50	GLY	0	0.025	0.020	28.736	0.008	0.008	0.000	0.000	0.000	0.000
45	A	51	SER	0	-0.008	-0.012	26.846	0.006	0.006	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.098	0.065	21.719	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	53	GLN	0	0.042	0.011	22.098	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	54	ASN	0	-0.031	-0.027	21.973	-0.028	-0.028	0.000	0.000	0.000	0.000
49	A	55	ALA	0	0.043	0.039	22.957	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	56	THR	0	-0.006	-0.008	17.222	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	57	ARG	1	0.923	0.958	18.126	0.188	0.188	0.000	0.000	0.000	0.000
52	A	58	HIS	0	-0.006	0.007	19.078	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	59	TYR	0	0.065	0.018	13.750	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	60	LEU	0	0.024	0.011	12.685	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	61	SER	0	-0.113	-0.058	14.881	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.058	-0.046	17.108	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	63	VAL	0	-0.040	-0.016	12.027	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	64	PRO	0	0.018	0.015	11.714	-0.151	-0.151	0.000	0.000	0.000	0.000
59	A	65	HIS	0	-0.057	-0.032	9.182	0.180	0.180	0.000	0.000	0.000	0.000
60	A	66	ILE	0	-0.010	0.000	5.778	-0.384	-0.384	0.000	0.000	0.000	0.000
61	A	67	LYS	1	0.952	0.978	7.623	0.616	0.616	0.000	0.000	0.000	0.000
62	A	68	PRO	0	0.011	0.021	7.404	0.115	0.115	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.046	0.009	8.020	0.247	0.247	0.000	0.000	0.000	0.000
64	A	70	ARG	1	0.824	0.908	7.618	0.558	0.558	0.000	0.000	0.000	0.000
65	A	71	ALA	0	0.022	0.005	11.024	-0.209	-0.209	0.000	0.000	0.000	0.000
66	A	72	CYS	0	-0.026	0.017	13.728	0.113	0.113	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.040	-0.014	16.645	-0.054	-0.054	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.036	0.027	19.666	0.041	0.041	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.041	-0.034	22.222	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	76	ALA	0	0.043	0.022	25.527	0.018	0.018	0.000	0.000	0.000	0.000
71	A	77	GLY	0	-0.022	-0.030	28.769	0.003	0.003	0.000	0.000	0.000	0.000
72	A	78	PRO	0	-0.068	-0.035	30.093	0.004	0.004	0.000	0.000	0.000	0.000
73	A	79	ILE	0	0.032	0.024	25.781	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.910	0.952	29.786	0.068	0.068	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.018	0.007	30.994	0.000	0.000	0.000	0.000	0.000	0.000
76	A	82	GLY	0	0.032	0.017	27.116	0.000	0.000	0.000	0.000	0.000	0.000
77	A	83	GLN	0	0.028	0.024	28.003	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	84	VAL	0	-0.001	0.003	25.688	0.001	0.001	0.000	0.000	0.000	0.000
79	A	85	HIS	0	-0.017	-0.054	29.036	0.003	0.003	0.000	0.000	0.000	0.000
80	A	86	LEU	0	0.041	0.026	27.299	0.004	0.004	0.000	0.000	0.000	0.000
81	A	87	THR	0	-0.004	-0.017	31.839	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	88	ASN	0	-0.044	-0.016	33.963	0.003	0.003	0.000	0.000	0.000	0.000
83	A	89	LEU	0	0.024	0.016	28.795	0.000	0.000	0.000	0.000	0.000	0.000
84	A	90	GLY	0	-0.020	0.011	32.540	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	91	TRP	0	-0.072	-0.034	25.402	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	92	HIS	0	0.005	0.015	30.194	0.008	0.008	0.000	0.000	0.000	0.000
87	A	93	PHE	0	-0.013	-0.001	23.628	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	94	SER	0	0.045	0.042	27.235	0.006	0.006	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.041	0.008	22.045	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	96	SER	0	-0.028	-0.014	22.477	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	97	GLU	-1	-0.801	-0.918	23.131	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	98	PHE	0	-0.010	-0.012	18.246	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	99	LYS	1	0.947	0.979	17.560	-0.054	-0.054	0.000	0.000	0.000	0.000
94	A	100	GLN	0	-0.015	-0.005	18.451	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	101	ALA	0	-0.060	-0.034	20.046	0.001	0.001	0.000	0.000	0.000	0.000
96	A	102	PHE	0	-0.077	-0.036	15.707	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	103	SER	0	-0.068	-0.025	15.135	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	104	PHE	0	-0.012	0.012	12.699	0.030	0.030	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.013	-0.013	11.161	0.036	0.036	0.000	0.000	0.000	0.000
100	A	106	GLN	0	-0.031	-0.030	12.927	0.019	0.019	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.039	-0.021	14.469	-0.076	-0.076	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.890	-0.924	17.123	0.003	0.003	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.021	-0.023	19.167	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	110	ILE	0	0.032	0.014	20.846	0.030	0.030	0.000	0.000	0.000	0.000
105	A	111	ASN	0	0.017	0.002	23.767	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	112	ASP	-1	-0.831	-0.925	25.334	-0.138	-0.138	0.000	0.000	0.000	0.000
107	A	113	PHE	0	0.022	0.001	26.071	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	114	ALA	0	0.001	0.009	25.623	0.010	0.010	0.000	0.000	0.000	0.000
109	A	115	ALA	0	-0.006	-0.002	21.941	0.007	0.007	0.000	0.000	0.000	0.000
110	A	116	PHE	0	-0.013	-0.007	22.949	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.005	0.000	25.294	0.005	0.005	0.000	0.000	0.000	0.000
112	A	118	TYR	0	0.014	-0.014	20.626	0.019	0.019	0.000	0.000	0.000	0.000
113	A	119	ALA	0	0.012	-0.009	20.647	0.010	0.010	0.000	0.000	0.000	0.000
114	A	120	ALA	0	-0.023	0.008	21.618	0.003	0.003	0.000	0.000	0.000	0.000
115	A	121	PRO	0	-0.028	-0.020	20.547	0.001	0.001	0.000	0.000	0.000	0.000
116	A	122	TYR	0	-0.031	-0.007	16.129	0.011	0.011	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.066	-0.023	19.259	-0.050	-0.050	0.000	0.000	0.000	0.000
118	A	124	ASP	-1	-0.765	-0.888	21.403	-0.175	-0.175	0.000	0.000	0.000	0.000
119	A	125	SER	0	-0.014	-0.003	22.223	0.011	0.011	0.000	0.000	0.000	0.000
120	A	126	ASN	0	-0.074	-0.039	24.250	0.017	0.017	0.000	0.000	0.000	0.000
121	A	127	GLN	0	-0.105	-0.062	22.802	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	128	ASN	0	0.018	0.017	25.383	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	129	VAL	0	0.015	0.016	28.972	0.008	0.008	0.000	0.000	0.000	0.000
124	A	130	VAL	0	-0.002	0.005	32.051	0.003	0.003	0.000	0.000	0.000	0.000
125	A	131	ILE	0	-0.019	-0.006	33.950	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	132	LYS	1	0.762	0.847	36.298	0.011	0.011	0.000	0.000	0.000	0.000
127	A	133	ALA	0	0.037	0.037	35.444	0.001	0.001	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.073	0.001	34.308	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	135	GLN	0	-0.105	-0.046	32.776	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	136	ALA	0	0.052	0.038	29.058	0.001	0.001	0.000	0.000	0.000	0.000
131	A	137	ASP	-1	-0.847	-0.903	30.457	0.079	0.079	0.000	0.000	0.000	0.000
132	A	138	GLU	-1	-0.905	-0.969	22.849	0.091	0.091	0.000	0.000	0.000	0.000
133	A	139	ASN	0	-0.084	-0.039	26.136	0.016	0.016	0.000	0.000	0.000	0.000
134	A	140	SER	0	-0.032	-0.023	28.174	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	141	ASN	0	-0.030	-0.027	28.963	0.006	0.006	0.000	0.000	0.000	0.000
136	A	142	ILE	0	-0.008	0.022	25.783	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	143	ALA	0	-0.006	0.001	29.860	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	144	VAL	0	-0.014	0.001	28.022	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	145	MET	0	0.011	0.016	31.478	0.006	0.006	0.000	0.000	0.000	0.000
140	A	146	GLY	0	0.040	0.005	33.403	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	147	PRO	0	-0.010	0.012	34.379	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	GLY	0	0.008	-0.004	35.727	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	149	THR	0	-0.006	-0.012	36.383	0.005	0.005	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.064	0.037	37.126	0.006	0.006	0.000	0.000	0.000	0.000
145	A	151	PHE	0	-0.057	-0.028	37.550	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	152	GLY	0	0.015	0.017	33.852	0.004	0.004	0.000	0.000	0.000	0.000
147	A	153	ALA	0	-0.002	-0.024	34.064	0.002	0.002	0.000	0.000	0.000	0.000
148	A	154	ALA	0	-0.016	0.016	29.952	0.001	0.001	0.000	0.000	0.000	0.000
149	A	155	CYS	0	-0.007	0.007	30.852	0.004	0.004	0.000	0.000	0.000	0.000
150	A	156	LEU	0	0.014	0.027	23.531	0.001	0.001	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.009	-0.015	27.735	0.007	0.007	0.000	0.000	0.000	0.000
152	A	158	ARG	1	0.908	0.945	23.811	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	159	THR	0	0.024	0.013	27.336	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	ALA	0	0.004	0.002	27.134	0.010	0.010	0.000	0.000	0.000	0.000
155	A	161	GLN	0	-0.046	-0.030	28.076	0.012	0.012	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.030	-0.011	25.021	0.007	0.007	0.000	0.000	0.000	0.000
157	A	163	SER	0	-0.002	0.003	23.082	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	164	ALA	0	0.031	0.015	25.130	0.003	0.003	0.000	0.000	0.000	0.000
159	A	165	VAL	0	0.019	0.023	24.902	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.042	-0.004	27.709	0.000	0.000	0.000	0.000	0.000	0.000
161	A	167	SER	0	0.025	-0.001	29.348	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	168	SER	0	-0.048	-0.044	31.759	0.009	0.009	0.000	0.000	0.000	0.000
163	A	169	GLU	-1	-0.870	-0.942	35.365	-0.059	-0.059	0.000	0.000	0.000	0.000
164	A	170	GLY	0	0.013	0.002	37.548	0.002	0.002	0.000	0.000	0.000	0.000
165	A	171	GLY	0	0.042	0.023	38.660	0.002	0.002	0.000	0.000	0.000	0.000
166	A	172	HIS	1	0.870	0.925	39.465	0.050	0.050	0.000	0.000	0.000	0.000
167	A	173	ILE	0	0.014	0.032	42.406	0.003	0.003	0.000	0.000	0.000	0.000
168	A	174	SER	0	0.013	-0.014	44.962	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	175	LEU	0	-0.015	0.011	46.663	0.001	0.001	0.000	0.000	0.000	0.000
170	A	176	ALA	0	0.006	0.006	48.670	0.001	0.001	0.000	0.000	0.000	0.000
171	A	177	ALA	0	-0.027	-0.021	50.689	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.022	-0.005	49.845	0.002	0.002	0.000	0.000	0.000	0.000
173	A	179	THR	0	-0.003	-0.003	53.187	0.001	0.001	0.000	0.000	0.000	0.000
174	A	180	ASP	-1	-0.828	-0.929	55.649	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	181	LEU	0	-0.072	-0.039	55.089	0.000	0.000	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.678	-0.800	52.302	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.022	-0.006	54.705	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	184	LYS	1	0.905	0.952	57.410	0.023	0.023	0.000	0.000	0.000	0.000
179	A	185	LEU	0	0.030	0.016	53.216	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	186	LEU	0	-0.025	-0.001	51.944	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	187	ILE	0	-0.066	-0.023	55.419	0.000	0.000	0.000	0.000	0.000	0.000
182	A	188	GLU	-1	-0.849	-0.933	57.449	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	189	LEU	0	-0.005	-0.002	51.382	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	190	ARG	1	0.936	0.965	54.609	0.023	0.023	0.000	0.000	0.000	0.000
185	A	191	LYS	1	0.791	0.906	56.100	0.028	0.028	0.000	0.000	0.000	0.000
186	A	192	GLU	-1	-0.936	-0.965	54.461	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	193	HIS	0	-0.059	-0.023	50.092	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	194	PRO	0	0.006	0.005	53.119	0.002	0.002	0.000	0.000	0.000	0.000
189	A	195	HIS	0	-0.075	-0.047	46.829	0.003	0.003	0.000	0.000	0.000	0.000
190	A	196	VAL	0	0.004	0.010	49.994	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	197	SER	0	-0.013	0.000	45.112	0.001	0.001	0.000	0.000	0.000	0.000
192	A	198	LEU	0	0.046	0.005	41.293	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.827	-0.909	40.002	-0.067	-0.067	0.000	0.000	0.000	0.000
194	A	200	THR	0	-0.040	0.008	43.072	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	201	VAL	0	0.028	0.014	45.761	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	202	PHE	0	-0.025	-0.013	41.529	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	203	SER	0	0.025	-0.001	40.392	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	204	GLY	0	0.000	-0.006	40.572	0.002	0.002	0.000	0.000	0.000	0.000
199	A	205	PRO	0	-0.011	-0.019	41.735	0.002	0.002	0.000	0.000	0.000	0.000
200	A	206	GLY	0	0.047	0.028	44.193	0.004	0.004	0.000	0.000	0.000	0.000
201	A	207	ILE	0	0.014	0.011	43.013	0.004	0.004	0.000	0.000	0.000	0.000
202	A	208	ALA	0	0.023	0.008	46.724	0.003	0.003	0.000	0.000	0.000	0.000
203	A	209	HIS	0	-0.080	-0.039	47.094	0.002	0.002	0.000	0.000	0.000	0.000
204	A	210	LEU	0	-0.003	0.001	48.471	0.003	0.003	0.000	0.000	0.000	0.000
205	A	211	TYR	0	0.027	0.014	50.890	0.003	0.003	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.940	0.972	52.773	0.043	0.043	0.000	0.000	0.000	0.000
207	A	213	ALA	0	0.010	0.008	54.211	0.002	0.002	0.000	0.000	0.000	0.000
208	A	214	MET	0	0.018	-0.001	53.441	0.003	0.003	0.000	0.000	0.000	0.000
209	A	215	ALA	0	-0.035	-0.008	56.384	0.002	0.002	0.000	0.000	0.000	0.000
210	A	216	ALA	0	0.017	0.015	58.718	0.002	0.002	0.000	0.000	0.000	0.000
211	A	217	VAL	0	-0.035	-0.021	58.678	0.002	0.002	0.000	0.000	0.000	0.000
212	A	218	ASN	0	-0.089	-0.055	58.905	0.002	0.002	0.000	0.000	0.000	0.000
213	A	219	GLY	0	-0.012	0.016	62.130	0.000	0.000	0.000	0.000	0.000	0.000
214	A	220	ILE	0	-0.032	-0.020	60.780	0.000	0.000	0.000	0.000	0.000	0.000
215	A	221	THR	0	-0.024	-0.010	61.723	0.000	0.000	0.000	0.000	0.000	0.000
216	A	222	ALA	0	-0.007	-0.003	56.895	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	223	LYS	1	0.952	0.983	56.059	0.048	0.048	0.000	0.000	0.000	0.000
218	A	224	HIS	0	0.001	-0.015	51.598	0.002	0.002	0.000	0.000	0.000	0.000
219	A	225	LEU	0	-0.033	-0.007	51.438	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	226	ASP	-1	-0.817	-0.904	46.374	-0.078	-0.078	0.000	0.000	0.000	0.000
221	A	227	ALA	0	0.046	-0.001	43.747	0.001	0.001	0.000	0.000	0.000	0.000
222	A	228	ALA	0	0.017	0.011	43.390	0.000	0.000	0.000	0.000	0.000	0.000
223	A	229	GLN	0	0.003	0.007	45.073	0.003	0.003	0.000	0.000	0.000	0.000
224	A	230	ILE	0	0.003	-0.001	48.242	0.003	0.003	0.000	0.000	0.000	0.000
225	A	231	SER	0	-0.023	-0.025	44.204	0.004	0.004	0.000	0.000	0.000	0.000
226	A	232	ASN	0	-0.019	-0.018	46.261	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	233	LEU	0	0.020	0.000	48.591	0.002	0.002	0.000	0.000	0.000	0.000
228	A	234	ALA	0	-0.055	-0.009	49.616	0.003	0.003	0.000	0.000	0.000	0.000
229	A	235	ASN	0	-0.020	-0.013	45.913	0.004	0.004	0.000	0.000	0.000	0.000
230	A	236	THR	0	-0.093	-0.076	50.376	0.001	0.001	0.000	0.000	0.000	0.000
231	A	237	GLY	0	0.023	0.020	53.277	0.002	0.002	0.000	0.000	0.000	0.000
232	A	238	GLU	-1	-0.907	-0.913	55.126	-0.055	-0.055	0.000	0.000	0.000	0.000
233	A	239	CYS	0	-0.146	-0.059	51.576	0.002	0.002	0.000	0.000	0.000	0.000
234	A	240	GLU	-1	-0.867	-0.927	54.960	-0.038	-0.038	0.000	0.000	0.000	0.000
235	A	241	VAL	0	0.037	0.008	55.739	0.000	0.000	0.000	0.000	0.000	0.000
236	A	243	ASP	-1	-0.795	-0.898	51.123	-0.052	-0.052	0.000	0.000	0.000	0.000
237	A	244	ALA	0	0.013	0.010	51.328	0.000	0.000	0.000	0.000	0.000	0.000
238	A	245	THR	0	-0.042	-0.036	49.511	0.001	0.001	0.000	0.000	0.000	0.000
239	A	246	LEU	0	0.001	-0.001	45.715	0.000	0.000	0.000	0.000	0.000	0.000
240	A	247	ASN	0	0.054	0.032	47.121	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	248	GLN	0	0.022	0.017	48.657	0.002	0.002	0.000	0.000	0.000	0.000
242	A	249	PHE	0	-0.028	-0.019	41.531	0.001	0.001	0.000	0.000	0.000	0.000
243	A	250	CYS	0	-0.030	-0.010	44.124	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	251	ASP	-1	-0.819	-0.916	44.694	-0.034	-0.034	0.000	0.000	0.000	0.000
245	A	252	TRP	0	-0.049	-0.045	46.677	0.002	0.002	0.000	0.000	0.000	0.000
246	A	253	LEU	0	0.019	0.000	39.610	0.002	0.002	0.000	0.000	0.000	0.000
247	A	254	GLY	0	0.050	0.025	42.284	0.000	0.000	0.000	0.000	0.000	0.000
248	A	255	SER	0	-0.024	-0.002	43.123	0.003	0.003	0.000	0.000	0.000	0.000
249	A	256	ALA	0	0.032	0.027	42.941	0.003	0.003	0.000	0.000	0.000	0.000
250	A	257	ALA	0	0.023	0.001	38.701	0.002	0.002	0.000	0.000	0.000	0.000
251	A	258	GLY	0	0.042	0.013	39.471	0.003	0.003	0.000	0.000	0.000	0.000
252	A	259	ASP	-1	-0.855	-0.922	41.549	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	260	LEU	0	-0.031	-0.022	37.748	0.003	0.003	0.000	0.000	0.000	0.000
254	A	261	ALA	0	-0.002	0.006	36.946	0.003	0.003	0.000	0.000	0.000	0.000
255	A	262	LEU	0	-0.030	-0.010	37.905	0.006	0.006	0.000	0.000	0.000	0.000
256	A	263	ALA	0	-0.042	-0.017	39.886	0.004	0.004	0.000	0.000	0.000	0.000
257	A	264	TYR	0	-0.029	-0.031	34.525	0.003	0.003	0.000	0.000	0.000	0.000
258	A	265	GLY	0	0.030	0.022	34.782	0.004	0.004	0.000	0.000	0.000	0.000
259	A	266	ALA	0	-0.042	-0.019	33.462	0.006	0.006	0.000	0.000	0.000	0.000
260	A	267	LEU	0	0.001	-0.013	34.013	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	268	GLY	0	0.025	0.032	29.783	0.004	0.004	0.000	0.000	0.000	0.000
262	A	269	GLY	0	-0.035	-0.024	29.445	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	270	LEU	0	-0.026	-0.012	31.654	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	271	PHE	0	0.015	0.000	26.998	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	272	ILE	0	-0.008	-0.017	31.415	0.000	0.000	0.000	0.000	0.000	0.000
266	A	273	GLY	0	0.038	0.014	30.773	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	274	GLY	0	-0.010	-0.008	30.873	0.008	0.008	0.000	0.000	0.000	0.000
268	A	275	GLY	0	0.026	0.003	32.538	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	276	ILE	0	-0.032	-0.020	33.914	0.000	0.000	0.000	0.000	0.000	0.000
270	A	277	LEU	0	0.070	0.016	36.434	0.001	0.001	0.000	0.000	0.000	0.000
271	A	278	PRO	0	0.046	0.037	32.639	0.005	0.005	0.000	0.000	0.000	0.000
272	A	279	ARG	1	0.885	0.953	34.321	0.135	0.135	0.000	0.000	0.000	0.000
273	A	280	MET	0	-0.045	-0.023	38.021	0.004	0.004	0.000	0.000	0.000	0.000
274	A	281	GLN	0	0.067	0.043	35.697	0.001	0.001	0.000	0.000	0.000	0.000
275	A	282	SER	0	0.022	-0.005	39.245	0.004	0.004	0.000	0.000	0.000	0.000
276	A	283	ARG	1	0.881	0.930	42.356	0.062	0.062	0.000	0.000	0.000	0.000
277	A	284	LEU	0	0.003	-0.009	38.378	0.004	0.004	0.000	0.000	0.000	0.000
278	A	285	LEU	0	-0.045	-0.011	38.113	0.005	0.005	0.000	0.000	0.000	0.000
279	A	286	GLU	-1	-0.933	-0.949	42.210	-0.040	-0.040	0.000	0.000	0.000	0.000
280	A	287	SER	0	-0.086	-0.032	44.340	0.004	0.004	0.000	0.000	0.000	0.000
281	A	288	ARG	1	0.873	0.923	46.505	0.027	0.027	0.000	0.000	0.000	0.000
282	A	289	PHE	0	0.032	0.024	38.963	0.003	0.003	0.000	0.000	0.000	0.000
283	A	290	VAL	0	0.034	-0.001	40.959	0.003	0.003	0.000	0.000	0.000	0.000
284	A	291	GLU	-1	-0.883	-0.930	43.413	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	292	ARG	1	0.815	0.859	46.629	0.029	0.029	0.000	0.000	0.000	0.000
286	A	293	PHE	0	-0.029	0.009	37.917	0.002	0.002	0.000	0.000	0.000	0.000
287	A	294	SER	0	-0.024	-0.025	43.019	0.003	0.003	0.000	0.000	0.000	0.000
288	A	295	GLN	0	-0.015	0.009	44.642	0.003	0.003	0.000	0.000	0.000	0.000
289	A	296	LYS	1	0.785	0.883	44.516	0.012	0.012	0.000	0.000	0.000	0.000
290	A	297	GLY	0	0.051	0.025	48.005	0.002	0.002	0.000	0.000	0.000	0.000
291	A	298	ILE	0	0.015	-0.005	48.448	0.000	0.000	0.000	0.000	0.000	0.000
292	A	299	MET	0	-0.009	0.012	44.391	0.003	0.003	0.000	0.000	0.000	0.000
293	A	300	SER	0	-0.006	-0.011	44.498	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	301	GLN	0	0.019	0.010	43.434	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	302	TYR	0	0.022	0.012	37.731	0.000	0.000	0.000	0.000	0.000	0.000
296	A	303	ASN	0	0.020	-0.001	39.910	0.003	0.003	0.000	0.000	0.000	0.000
297	A	304	GLY	0	-0.006	-0.005	40.087	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	305	GLN	0	-0.038	-0.014	37.530	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	306	VAL	0	0.009	0.018	34.749	0.002	0.002	0.000	0.000	0.000	0.000
300	A	307	PRO	0	-0.038	0.030	31.835	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	308	VAL	0	0.011	-0.001	33.728	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	309	THR	0	0.016	0.007	29.087	0.000	0.000	0.000	0.000	0.000	0.000
303	A	310	LEU	0	-0.028	-0.018	32.320	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	311	VAL	0	-0.019	-0.031	27.139	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	312	THR	0	-0.054	-0.042	28.746	0.002	0.002	0.000	0.000	0.000	0.000
306	A	313	GLN	0	0.106	0.082	21.416	0.016	0.016	0.000	0.000	0.000	0.000
307	A	314	ASP	-1	-0.871	-0.933	24.187	-0.239	-0.239	0.000	0.000	0.000	0.000
308	A	315	ASN	0	-0.033	-0.017	18.411	0.037	0.037	0.000	0.000	0.000	0.000
309	A	316	ILE	0	0.047	0.033	20.532	-0.024	-0.024	0.000	0.000	0.000	0.000
310	A	317	PRO	0	0.011	0.000	21.495	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	318	LEU	0	-0.024	-0.012	16.967	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	319	ILE	0	0.030	0.023	16.796	-0.046	-0.046	0.000	0.000	0.000	0.000
313	A	320	GLY	0	0.032	0.019	17.545	0.017	0.017	0.000	0.000	0.000	0.000
314	A	321	ALA	0	-0.006	-0.028	17.044	0.034	0.034	0.000	0.000	0.000	0.000
315	A	322	ALA	0	-0.019	-0.011	13.366	0.006	0.006	0.000	0.000	0.000	0.000
316	A	323	ALA	0	0.001	0.005	14.539	0.047	0.047	0.000	0.000	0.000	0.000
317	A	324	CYS	0	-0.061	-0.019	16.879	0.057	0.057	0.000	0.000	0.000	0.000
318	A	325	LEU	0	0.014	0.007	11.748	0.044	0.044	0.000	0.000	0.000	0.000
319	A	326	HIS	0	-0.023	-0.018	8.648	-0.082	-0.082	0.000	0.000	0.000	0.000
320	A	327	ASN	0	-0.039	-0.019	13.413	0.147	0.147	0.000	0.000	0.000	0.000
321	A	328	SER	0	-0.071	-0.017	16.028	0.049	0.049	0.000	0.000	0.000	0.000

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