FMO DATABASE

FMODB ID: 2NV1R

Calculation Name: 1SGV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SGV

Chain ID: A

ChEMBL ID:

UniProt ID: P9WHP7

Base Structure: X-ray

Registration Date: 2023-09-24

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	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3012138.478888
FMO2-HF: Nuclear repulsion	2913912.513741
FMO2-HF: Total energy	-98225.965147
FMO2-MP2: Total energy	-98512.157792

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:3:ALA)

Summations of interaction energy for fragment #1(A:3:ALA)

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.
-1.573	0.65	0.017	-0.998	-1.241	0.002

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.006

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	5	GLY	0	-0.009	0.014	2.864	-2.647	-0.593	0.019	-0.983	-1.090	0.002
4	A	6	PRO	0	-0.037	-0.035	4.762	0.810	0.844	-0.001	-0.005	-0.028	0.000
5	A	7	GLY	0	0.058	0.015	7.669	-0.129	-0.129	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.016	-0.007	10.262	0.084	0.084	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.017	-0.004	11.621	0.012	0.012	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.009	0.007	13.600	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.012	-0.005	14.159	0.012	0.012	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.752	-0.841	18.013	0.128	0.128	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.728	0.865	21.102	-0.145	-0.145	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.048	0.015	21.129	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.069	0.021	24.194	0.003	0.003	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.028	0.021	27.322	0.002	0.002	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.071	-0.015	20.833	0.012	0.012	0.000	0.000	0.000	0.000
16	A	18	THR	0	0.054	-0.001	23.643	0.003	0.003	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.076	0.014	21.466	0.020	0.020	0.000	0.000	0.000	0.000
18	A	20	HIS	0	-0.064	-0.032	19.708	0.032	0.032	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.787	-0.877	18.931	0.208	0.208	0.000	0.000	0.000	0.000
20	A	22	VAL	0	0.024	0.025	16.609	0.030	0.030	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.017	0.012	14.696	0.065	0.065	0.000	0.000	0.000	0.000
22	A	24	GLY	0	-0.010	-0.005	14.017	0.068	0.068	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.929	0.956	14.149	-0.233	-0.233	0.000	0.000	0.000	0.000
24	A	26	CYS	0	0.010	0.008	11.341	0.052	0.052	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.845	0.929	9.593	-0.121	-0.121	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.931	0.964	9.062	-0.196	-0.196	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.003	0.013	8.358	0.011	0.011	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.005	-0.005	5.621	-0.080	-0.080	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.024	0.002	4.411	0.847	0.982	-0.001	-0.010	-0.123	0.000
30	A	32	THR	0	0.009	-0.024	5.447	-0.520	-0.520	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.978	0.979	7.287	-0.129	-0.129	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.843	0.949	9.120	-0.216	-0.216	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.033	0.025	9.579	0.107	0.107	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.001	-0.003	11.906	-0.090	-0.090	0.000	0.000	0.000	0.000
35	A	37	HIS	0	0.046	0.019	15.081	0.041	0.041	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.015	0.014	17.841	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.055	0.033	20.242	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.037	-0.021	23.200	0.014	0.014	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.023	0.004	24.224	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.775	-0.878	26.036	0.104	0.104	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.026	0.003	27.278	0.006	0.006	0.000	0.000	0.000	0.000
42	A	44	MET	0	0.012	0.019	28.352	0.007	0.007	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.002	0.013	28.748	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.054	-0.019	26.245	0.009	0.009	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.031	0.019	24.848	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.005	0.002	21.864	0.021	0.021	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.007	0.005	19.275	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.022	0.019	17.148	0.029	0.029	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.002	-0.010	12.456	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.015	0.012	12.632	0.008	0.008	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.023	0.002	6.300	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.738	-0.881	5.307	0.154	0.154	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.911	0.956	8.556	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.058	0.047	10.649	-0.053	-0.053	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.042	-0.052	12.243	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.792	0.886	14.311	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.048	0.026	15.569	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.022	0.011	15.327	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.014	0.004	18.754	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.047	-0.027	21.270	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.008	-0.006	18.192	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.036	-0.021	22.509	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.027	-0.013	24.541	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.009	0.016	25.615	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.051	0.035	27.590	0.004	0.004	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.775	0.868	26.816	-0.090	-0.090	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.043	0.011	29.790	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	70	TYR	0	-0.032	-0.035	29.581	0.013	0.013	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.058	0.049	32.541	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.027	-0.030	33.957	0.006	0.006	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.017	-0.008	36.598	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	ILE	0	0.000	-0.004	39.322	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.845	0.923	42.246	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.012	-0.009	44.914	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.032	-0.005	48.328	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.002	-0.009	47.553	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	THR	0	0.054	0.049	46.700	0.002	0.002	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.003	-0.020	42.207	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.009	-0.007	42.683	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	THR	0	-0.036	-0.038	38.700	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.847	-0.907	39.587	0.056	0.056	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.783	-0.870	36.350	0.075	0.075	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.025	0.009	38.197	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.963	-0.958	34.605	0.080	0.080	0.000	0.000	0.000	0.000
85	A	87	GLY	0	-0.057	-0.009	38.531	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	GLN	0	-0.013	-0.012	41.672	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.016	-0.008	45.275	0.000	0.000	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.056	-0.020	47.287	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.054	-0.024	49.994	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.026	-0.004	51.064	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.023	0.010	53.247	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.037	-0.028	54.162	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.079	0.032	52.311	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.831	0.912	54.306	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	97	HIS	0	0.054	0.025	56.135	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.011	0.013	52.497	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.014	0.003	55.171	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.044	0.001	49.933	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.907	-0.946	51.959	0.025	0.025	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.028	-0.011	53.769	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.015	-0.015	48.279	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.877	-0.945	48.008	0.036	0.036	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.003	0.010	49.258	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.037	-0.019	50.357	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	MET	0	-0.033	-0.017	43.642	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.834	-0.902	46.166	0.036	0.036	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.869	0.934	47.689	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.012	-0.004	44.935	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	ARG	1	0.824	0.928	42.863	-0.036	-0.036	0.000	0.000	0.000	0.000
110	A	112	GLY	0	-0.021	-0.008	42.893	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-1.021	-1.021	41.837	0.039	0.039	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.025	0.010	41.015	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	143	DLE	0	-0.003	-0.003	34.919	0.001	0.001	0.000	0.000	0.000	0.000
114	A	144	GLU	-1	-0.961	-0.988	37.825	0.038	0.038	0.000	0.000	0.000	0.000
115	A	145	ALA	0	-0.034	-0.013	38.283	0.003	0.003	0.000	0.000	0.000	0.000
116	A	146	ARG	1	0.903	0.953	31.801	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	147	PRO	0	0.062	0.024	37.868	0.001	0.001	0.000	0.000	0.000	0.000
118	A	148	ILE	0	-0.082	-0.030	35.078	0.004	0.004	0.000	0.000	0.000	0.000
119	A	149	ARG	1	0.893	0.937	37.137	-0.044	-0.044	0.000	0.000	0.000	0.000
120	A	150	ILE	0	-0.001	0.009	37.392	0.005	0.005	0.000	0.000	0.000	0.000
121	A	151	ASP	-1	-0.850	-0.925	37.084	0.047	0.047	0.000	0.000	0.000	0.000
122	A	152	ARG	1	0.699	0.791	36.909	-0.056	-0.056	0.000	0.000	0.000	0.000
123	A	153	PHE	0	0.027	-0.002	39.448	0.004	0.004	0.000	0.000	0.000	0.000
124	A	154	GLU	-1	-0.808	-0.866	40.949	0.041	0.041	0.000	0.000	0.000	0.000
125	A	155	LEU	0	0.030	0.004	41.832	0.003	0.003	0.000	0.000	0.000	0.000
126	A	156	LEU	0	-0.037	-0.011	38.128	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	157	ALA	0	-0.016	-0.013	42.738	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	158	ALA	0	0.041	0.016	44.583	0.001	0.001	0.000	0.000	0.000	0.000
129	A	159	ARG	1	0.758	0.864	41.610	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	160	ARG	1	0.940	0.970	47.870	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	161	ARG	1	0.853	0.920	45.755	-0.039	-0.039	0.000	0.000	0.000	0.000
132	A	162	ASP	-1	-0.805	-0.896	49.994	0.031	0.031	0.000	0.000	0.000	0.000
133	A	163	GLN	0	-0.014	-0.008	53.553	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	164	LEU	0	0.005	0.020	48.711	0.000	0.000	0.000	0.000	0.000	0.000
135	A	165	ILE	0	-0.017	-0.006	48.384	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	166	ASP	-1	-0.802	-0.859	43.760	0.049	0.049	0.000	0.000	0.000	0.000
137	A	167	ILE	0	0.004	-0.013	43.616	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	168	ASP	-1	-0.811	-0.870	39.541	0.056	0.056	0.000	0.000	0.000	0.000
139	A	169	VAL	0	0.034	0.003	39.032	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	170	GLU	-1	-0.831	-0.906	35.672	0.064	0.064	0.000	0.000	0.000	0.000
141	A	171	ILE	0	-0.043	-0.018	36.075	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	172	ASP	-1	-0.796	-0.850	34.509	0.068	0.068	0.000	0.000	0.000	0.000
143	A	173	CYS	0	-0.021	-0.009	33.790	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	174	SER	0	0.070	0.037	32.780	0.005	0.005	0.000	0.000	0.000	0.000
145	A	175	SER	0	-0.026	-0.029	30.675	0.007	0.007	0.000	0.000	0.000	0.000
146	A	176	GLY	0	0.122	0.047	31.034	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	177	THR	0	-0.111	-0.060	31.943	0.002	0.002	0.000	0.000	0.000	0.000
148	A	178	TYR	0	0.039	0.013	33.184	0.000	0.000	0.000	0.000	0.000	0.000
149	A	179	ILE	0	0.047	0.041	33.525	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	180	ARG	1	0.763	0.849	33.337	-0.082	-0.082	0.000	0.000	0.000	0.000
151	A	181	ALA	0	0.028	0.015	38.888	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	182	LEU	0	0.032	0.032	39.609	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	183	ALA	0	-0.007	-0.011	40.951	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	184	ARG	1	0.789	0.871	42.740	-0.049	-0.049	0.000	0.000	0.000	0.000
155	A	185	ASP	-1	-0.824	-0.900	44.740	0.041	0.041	0.000	0.000	0.000	0.000
156	A	186	LEU	0	-0.018	-0.005	45.206	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	187	GLY	0	-0.005	-0.013	46.980	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	188	ASP	-1	-0.916	-0.968	48.869	0.036	0.036	0.000	0.000	0.000	0.000
159	A	189	ALA	0	-0.065	-0.024	50.229	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	190	LEU	0	-0.057	-0.029	49.708	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	191	GLY	0	-0.012	0.006	53.262	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	192	VAL	0	-0.097	-0.055	50.991	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	193	GLY	0	0.042	0.033	49.763	0.001	0.001	0.000	0.000	0.000	0.000
164	A	194	GLY	0	0.035	-0.008	46.278	0.000	0.000	0.000	0.000	0.000	0.000
165	A	195	HIS	0	-0.094	-0.039	41.633	0.002	0.002	0.000	0.000	0.000	0.000
166	A	196	VAL	0	0.013	0.010	36.500	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	197	THR	0	-0.013	-0.025	38.762	0.002	0.002	0.000	0.000	0.000	0.000
168	A	198	ALA	0	0.012	0.013	34.791	0.003	0.003	0.000	0.000	0.000	0.000
169	A	199	LEU	0	0.005	0.007	31.849	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	200	ARG	1	0.848	0.883	25.411	-0.117	-0.117	0.000	0.000	0.000	0.000
171	A	201	ARG	1	0.787	0.897	23.670	-0.149	-0.149	0.000	0.000	0.000	0.000
172	A	202	THR	0	0.049	-0.001	26.995	0.012	0.012	0.000	0.000	0.000	0.000
173	A	203	ARG	1	0.887	0.939	26.548	-0.076	-0.076	0.000	0.000	0.000	0.000
174	A	204	VAL	0	-0.041	-0.018	23.332	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	205	GLY	0	0.018	0.004	24.160	0.007	0.007	0.000	0.000	0.000	0.000
176	A	206	ARG	1	0.878	0.946	23.241	-0.065	-0.065	0.000	0.000	0.000	0.000
177	A	207	PHE	0	-0.032	-0.006	19.260	0.003	0.003	0.000	0.000	0.000	0.000
178	A	208	GLU	-1	-0.787	-0.895	23.044	0.081	0.081	0.000	0.000	0.000	0.000
179	A	209	LEU	0	-0.006	-0.022	22.963	0.014	0.014	0.000	0.000	0.000	0.000
180	A	210	ASP	-1	-0.865	-0.904	22.914	0.112	0.112	0.000	0.000	0.000	0.000
181	A	211	GLN	0	-0.049	-0.033	19.444	0.009	0.009	0.000	0.000	0.000	0.000
182	A	212	ALA	0	-0.082	-0.041	18.274	0.033	0.033	0.000	0.000	0.000	0.000
183	A	213	ARG	1	0.883	0.939	11.647	-0.385	-0.385	0.000	0.000	0.000	0.000
184	A	214	SER	0	0.022	-0.011	17.716	0.019	0.019	0.000	0.000	0.000	0.000
185	A	215	LEU	0	-0.013	-0.039	14.863	0.032	0.032	0.000	0.000	0.000	0.000
186	A	216	ASP	-1	-0.859	-0.908	14.893	0.254	0.254	0.000	0.000	0.000	0.000
187	A	217	ASP	-1	-0.790	-0.878	15.414	0.245	0.245	0.000	0.000	0.000	0.000
188	A	218	LEU	0	-0.043	-0.028	10.700	0.025	0.025	0.000	0.000	0.000	0.000
189	A	219	ALA	0	-0.060	-0.043	10.566	0.105	0.105	0.000	0.000	0.000	0.000
190	A	220	GLU	-1	-0.969	-0.962	11.171	0.176	0.176	0.000	0.000	0.000	0.000
191	A	221	ARG	1	0.827	0.903	9.792	-0.224	-0.224	0.000	0.000	0.000	0.000
192	A	222	PRO	0	-0.011	0.006	5.718	0.049	0.049	0.000	0.000	0.000	0.000
193	A	223	ALA	0	0.037	0.012	6.535	0.003	0.003	0.000	0.000	0.000	0.000
194	A	224	LEU	0	-0.038	-0.004	7.070	0.044	0.044	0.000	0.000	0.000	0.000
195	A	225	SER	0	-0.020	0.003	10.014	-0.092	-0.092	0.000	0.000	0.000	0.000
196	A	226	LEU	0	0.030	0.019	13.149	-0.063	-0.063	0.000	0.000	0.000	0.000
197	A	227	SER	0	0.016	-0.021	10.567	0.088	0.088	0.000	0.000	0.000	0.000
198	A	228	LEU	0	-0.036	-0.035	10.891	0.008	0.008	0.000	0.000	0.000	0.000
199	A	229	ASP	-1	-0.811	-0.908	12.793	-0.112	-0.112	0.000	0.000	0.000	0.000
200	A	230	GLU	-1	-0.789	-0.862	13.749	0.022	0.022	0.000	0.000	0.000	0.000
201	A	231	ALA	0	-0.019	-0.006	15.410	0.003	0.003	0.000	0.000	0.000	0.000
202	A	232	CYS	0	-0.064	-0.043	16.374	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	233	LEU	0	0.012	-0.004	18.902	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	234	LEU	0	-0.014	0.021	20.129	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	235	MET	0	-0.089	-0.047	20.355	0.006	0.006	0.000	0.000	0.000	0.000
206	A	236	PHE	0	-0.037	-0.020	20.210	0.001	0.001	0.000	0.000	0.000	0.000
207	A	237	ALA	0	0.086	0.058	24.789	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	238	ARG	1	0.868	0.891	22.119	0.037	0.037	0.000	0.000	0.000	0.000
209	A	239	ARG	1	0.821	0.901	25.772	0.013	0.013	0.000	0.000	0.000	0.000
210	A	240	ASP	-1	-0.826	-0.878	25.537	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	241	LEU	0	-0.061	-0.023	24.629	0.004	0.004	0.000	0.000	0.000	0.000
212	A	242	THR	0	0.019	-0.018	26.912	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	243	ALA	0	0.049	0.005	26.364	0.000	0.000	0.000	0.000	0.000	0.000
214	A	244	ALA	0	0.014	0.009	26.957	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	245	GLU	-1	-0.772	-0.861	28.489	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	246	ALA	0	0.040	0.011	23.292	0.003	0.003	0.000	0.000	0.000	0.000
217	A	247	SER	0	-0.047	-0.021	23.524	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	248	ALA	0	0.004	0.002	25.053	0.001	0.001	0.000	0.000	0.000	0.000
219	A	249	ALA	0	0.043	0.020	23.736	0.005	0.005	0.000	0.000	0.000	0.000
220	A	250	ALA	0	0.002	0.002	20.573	0.006	0.006	0.000	0.000	0.000	0.000
221	A	251	ASN	0	-0.097	-0.061	21.392	0.001	0.001	0.000	0.000	0.000	0.000
222	A	252	GLY	0	-0.035	-0.010	24.142	0.005	0.005	0.000	0.000	0.000	0.000
223	A	253	ARG	1	0.913	0.962	25.208	0.029	0.029	0.000	0.000	0.000	0.000
224	A	254	SER	0	0.018	0.023	28.390	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	255	LEU	0	-0.006	-0.005	27.502	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	256	PRO	0	0.027	0.000	31.871	0.003	0.003	0.000	0.000	0.000	0.000
227	A	257	ALA	0	-0.023	0.002	33.422	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	258	VAL	0	-0.033	-0.038	32.563	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	259	GLY	0	-0.011	0.009	35.375	0.000	0.000	0.000	0.000	0.000	0.000
230	A	260	ILE	0	-0.052	-0.023	29.696	0.001	0.001	0.000	0.000	0.000	0.000
231	A	261	ASP	-1	-0.896	-0.938	33.244	0.023	0.023	0.000	0.000	0.000	0.000
232	A	262	GLY	0	-0.011	-0.011	30.587	0.002	0.002	0.000	0.000	0.000	0.000
233	A	263	VAL	0	-0.099	-0.062	24.262	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	264	TYR	0	-0.029	-0.040	25.658	0.000	0.000	0.000	0.000	0.000	0.000
235	A	265	ALA	0	-0.001	-0.007	21.240	0.001	0.001	0.000	0.000	0.000	0.000
236	A	266	ALA	0	-0.002	-0.004	22.578	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	267	CYS	0	-0.001	-0.002	20.310	0.000	0.000	0.000	0.000	0.000	0.000
238	A	268	ASP	-1	-0.810	-0.921	19.308	-0.103	-0.103	0.000	0.000	0.000	0.000
239	A	269	ALA	0	0.013	-0.008	22.538	0.003	0.003	0.000	0.000	0.000	0.000
240	A	270	ASP	-1	-0.933	-0.947	18.611	-0.134	-0.134	0.000	0.000	0.000	0.000
241	A	271	GLY	0	-0.066	-0.028	19.138	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	272	ARG	1	0.877	0.950	11.843	0.257	0.257	0.000	0.000	0.000	0.000
243	A	273	VAL	0	0.005	-0.010	16.688	0.013	0.013	0.000	0.000	0.000	0.000
244	A	274	ILE	0	-0.047	-0.010	16.823	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	275	ALA	0	-0.022	-0.024	18.737	0.005	0.005	0.000	0.000	0.000	0.000
246	A	276	LEU	0	0.012	0.028	19.551	0.000	0.000	0.000	0.000	0.000	0.000
247	A	277	LEU	0	-0.022	-0.008	22.449	0.000	0.000	0.000	0.000	0.000	0.000
248	A	278	ARG	1	1.044	1.015	26.158	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	279	ASP	-1	-0.713	-0.827	29.556	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	280	GLU	-1	-0.860	-0.920	32.871	0.022	0.022	0.000	0.000	0.000	0.000
251	A	281	GLY	0	0.033	0.024	35.560	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	282	SER	0	0.040	0.008	38.119	0.000	0.000	0.000	0.000	0.000	0.000
253	A	283	ARG	1	0.846	0.930	33.987	0.006	0.006	0.000	0.000	0.000	0.000
254	A	284	THR	0	0.026	0.036	29.298	0.002	0.002	0.000	0.000	0.000	0.000
255	A	285	ARG	1	0.861	0.908	29.522	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	286	SER	0	-0.025	-0.021	23.964	0.003	0.003	0.000	0.000	0.000	0.000
257	A	287	VAL	0	-0.023	-0.006	23.559	0.003	0.003	0.000	0.000	0.000	0.000
258	A	288	ALA	0	0.015	-0.003	19.253	0.009	0.009	0.000	0.000	0.000	0.000
259	A	289	VAL	0	0.005	0.021	18.602	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	290	LEU	0	-0.012	-0.014	15.100	0.012	0.012	0.000	0.000	0.000	0.000
261	A	291	ARG	1	0.903	0.959	13.254	0.151	0.151	0.000	0.000	0.000	0.000
262	A	292	PRO	0	-0.002	0.016	14.828	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)