FMO DATABASE

FMODB ID: G5YJ1

Calculation Name: 5GV1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GV1

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-22

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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3860133.5177
FMO2-HF: Nuclear repulsion	3754367.639715
FMO2-HF: Total energy	-105765.877986
FMO2-MP2: Total energy	-106076.169918

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:4:GLN)

Summations of interaction energy for fragment #1(A:4: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.
-2.228	0.347	-0.027	-1.163	-1.385	0.003

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.007

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	6	VAL	0	-0.002	0.010	3.817	1.045	3.443	-0.026	-1.139	-1.233	0.003
4	A	7	LYS	1	0.812	0.895	6.132	-2.051	-2.051	0.000	0.000	0.000	0.000
5	A	8	PRO	0	0.023	0.021	9.563	-0.028	-0.028	0.000	0.000	0.000	0.000
6	A	9	THR	0	-0.017	-0.022	12.362	0.069	0.069	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.801	-0.865	14.950	0.007	0.007	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.887	-0.946	17.726	0.111	0.111	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.814	0.875	19.543	0.009	0.009	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.056	-0.013	16.149	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.010	-0.006	20.578	0.008	0.008	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.777	-0.855	22.058	0.334	0.334	0.000	0.000	0.000	0.000
13	A	16	PRO	0	0.003	-0.012	20.723	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.107	-0.066	23.638	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	18	THR	0	-0.015	-0.027	25.392	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	19	ALA	0	-0.007	0.021	26.950	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.050	-0.044	28.788	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	21	THR	0	0.012	0.005	32.041	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.072	-0.050	34.092	0.007	0.007	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.001	0.022	31.967	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.019	-0.024	36.585	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.023	0.008	39.051	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.032	0.024	38.358	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	27	VAL	0	-0.033	-0.010	37.549	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	28	THR	0	-0.008	-0.009	38.733	0.004	0.004	0.000	0.000	0.000	0.000
26	A	29	TYR	0	-0.011	-0.002	36.373	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	30	ASN	0	0.045	-0.002	40.667	0.007	0.007	0.000	0.000	0.000	0.000
28	A	31	THR	0	0.038	0.029	42.268	0.000	0.000	0.000	0.000	0.000	0.000
29	A	32	THR	0	0.012	0.018	38.963	0.002	0.002	0.000	0.000	0.000	0.000
30	A	33	SER	0	0.001	0.014	35.621	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.012	0.017	38.555	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.015	0.016	34.236	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	36	ASN	0	0.082	0.044	29.913	0.011	0.011	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.818	0.904	32.519	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	38	PRO	0	0.015	0.011	32.553	0.004	0.004	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.002	0.010	30.707	0.005	0.005	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.002	-0.010	33.357	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.034	0.014	33.775	0.005	0.005	0.000	0.000	0.000	0.000
39	A	42	SER	0	0.004	0.004	29.618	0.001	0.001	0.000	0.000	0.000	0.000
40	A	43	PRO	0	-0.025	-0.001	25.414	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	44	TYR	0	-0.067	-0.052	23.089	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.011	0.009	27.689	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	46	TYR	0	0.000	-0.015	29.205	0.009	0.009	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.888	-0.943	31.686	0.022	0.022	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.010	-0.012	33.241	0.007	0.007	0.000	0.000	0.000	0.000
46	A	49	TRP	0	-0.029	-0.006	35.920	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.001	-0.030	37.339	0.006	0.006	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.841	-0.910	40.736	0.034	0.034	0.000	0.000	0.000	0.000
49	A	52	THR	0	0.009	-0.008	42.804	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.038	-0.009	45.981	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	54	GLY	0	-0.035	-0.020	44.991	0.001	0.001	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.012	-0.007	45.734	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.000	-0.003	45.193	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	57	CYS	0	-0.039	-0.019	40.441	0.005	0.005	0.000	0.000	0.000	0.000
55	A	58	SER	0	-0.057	-0.024	40.673	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	59	LEU	0	0.012	0.012	33.054	0.006	0.006	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.018	-0.020	37.033	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	61	TRP	0	-0.018	-0.001	30.821	0.004	0.004	0.000	0.000	0.000	0.000
59	A	62	TYR	0	-0.046	-0.063	33.320	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.036	0.025	33.858	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	64	ALA	0	-0.015	-0.014	31.082	0.006	0.006	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.932	-0.965	30.690	0.031	0.031	0.000	0.000	0.000	0.000
63	A	66	GLN	0	-0.022	-0.019	31.948	0.009	0.009	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.066	0.027	29.776	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.012	0.000	26.136	0.010	0.010	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.008	0.023	26.046	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.009	-0.005	26.008	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.006	0.013	28.079	0.005	0.005	0.000	0.000	0.000	0.000
69	A	72	PHE	0	-0.005	-0.018	28.887	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.899	0.949	32.835	-0.073	-0.073	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.011	-0.013	35.231	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.001	0.002	36.959	0.005	0.005	0.000	0.000	0.000	0.000
73	A	76	TRP	0	-0.015	-0.016	36.077	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	77	THR	0	0.020	-0.019	41.750	0.003	0.003	0.000	0.000	0.000	0.000
75	A	78	ASN	0	-0.086	-0.041	44.881	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.007	0.015	40.385	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	80	HIS	0	0.035	0.018	42.234	0.004	0.004	0.000	0.000	0.000	0.000
78	A	81	ASH	0	-0.104	-0.077	34.967	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.035	0.026	36.107	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.012	0.008	31.041	0.007	0.007	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.014	0.014	33.243	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	85	ARG	1	0.781	0.853	27.930	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.028	-0.007	28.250	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.041	0.023	24.749	0.018	0.018	0.000	0.000	0.000	0.000
85	A	88	TYR	0	0.037	0.019	18.822	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	89	PHE	0	0.006	-0.008	23.653	0.009	0.009	0.000	0.000	0.000	0.000
87	A	90	TRP	0	-0.011	-0.013	17.696	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	91	ASN	0	-0.016	-0.005	24.005	0.001	0.001	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.786	-0.850	21.999	-0.142	-0.142	0.000	0.000	0.000	0.000
90	A	93	ASN	0	-0.079	-0.042	24.059	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.874	0.940	18.909	0.162	0.162	0.000	0.000	0.000	0.000
92	A	95	PRO	0	0.050	0.029	15.870	0.027	0.027	0.000	0.000	0.000	0.000
93	A	96	TYR	0	-0.019	-0.060	10.583	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.022	-0.012	11.334	0.002	0.002	0.000	0.000	0.000	0.000
95	A	98	HIS	0	0.020	0.028	12.053	-0.110	-0.110	0.000	0.000	0.000	0.000
96	A	99	TYR	0	-0.048	-0.055	14.604	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.874	-0.931	10.451	-0.817	-0.817	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.075	-0.042	6.836	0.367	0.367	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.011	-0.003	10.605	0.041	0.041	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.018	0.002	9.264	0.261	0.261	0.000	0.000	0.000	0.000
101	A	104	CYS	0	-0.014	-0.001	15.617	-0.059	-0.059	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.033	0.039	19.092	0.058	0.058	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.008	-0.016	20.809	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	107	ASN	0	0.040	0.002	24.087	0.011	0.011	0.000	0.000	0.000	0.000
105	A	108	TYR	0	-0.012	-0.002	26.673	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	109	THR	0	-0.028	0.001	30.445	0.007	0.007	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.745	0.847	31.696	-0.161	-0.161	0.000	0.000	0.000	0.000
108	A	111	SER	0	0.008	0.019	35.340	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.029	0.004	36.883	0.008	0.008	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.882	0.955	37.764	-0.121	-0.121	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.921	0.959	38.563	-0.091	-0.091	0.000	0.000	0.000	0.000
112	A	115	THR	0	-0.010	-0.007	39.046	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.017	0.018	36.673	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.021	0.027	38.157	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.881	-0.955	38.829	0.089	0.089	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.047	-0.025	34.025	0.006	0.006	0.000	0.000	0.000	0.000
117	A	120	SER	0	0.030	0.009	33.515	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	121	TYR	0	-0.008	-0.009	28.340	0.015	0.015	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.018	0.018	27.447	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.016	0.013	24.117	0.025	0.025	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.037	-0.004	19.553	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	125	TYR	0	0.009	-0.021	22.556	0.005	0.005	0.000	0.000	0.000	0.000
123	A	126	GLY	0	-0.004	-0.004	23.412	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	127	TRP	0	0.061	0.016	24.267	0.003	0.003	0.000	0.000	0.000	0.000
125	A	128	SER	0	-0.032	-0.046	21.298	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.858	0.933	23.351	0.024	0.024	0.000	0.000	0.000	0.000
127	A	130	ASN	0	0.019	0.000	22.701	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.017	-0.001	24.435	0.010	0.010	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.005	0.007	23.676	0.002	0.002	0.000	0.000	0.000	0.000
130	A	133	ALA	0	-0.030	0.001	25.108	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.002	-0.007	26.044	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	ASN	0	0.041	0.029	27.928	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	136	SER	0	0.031	-0.002	29.159	0.001	0.001	0.000	0.000	0.000	0.000
134	A	137	ASN	0	-0.011	-0.022	31.069	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.820	-0.907	25.353	0.052	0.052	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.879	0.945	25.847	0.025	0.025	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.046	0.001	27.156	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.029	-0.011	22.406	0.008	0.008	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.743	-0.825	25.351	0.068	0.068	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.057	-0.068	20.235	0.018	0.018	0.000	0.000	0.000	0.000
141	A	144	TYR	0	-0.017	-0.030	23.009	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	145	ILE	0	-0.058	-0.030	17.384	0.020	0.020	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.003	-0.009	21.444	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.684	-0.814	20.688	0.419	0.419	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.738	-0.834	23.998	0.201	0.201	0.000	0.000	0.000	0.000
146	A	149	TRP	0	-0.014	-0.008	27.736	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	150	PHE	0	0.065	0.016	31.123	0.005	0.005	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.007	0.012	33.947	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	152	ASN	0	0.020	-0.005	35.586	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	153	GLN	0	-0.037	-0.023	39.008	0.001	0.001	0.000	0.000	0.000	0.000
151	A	154	TRP	0	-0.018	-0.002	39.514	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	GLN	0	-0.045	-0.040	32.224	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	156	ALA	0	-0.007	-0.005	35.440	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.784	-0.883	33.458	0.158	0.158	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.037	-0.014	31.608	0.010	0.010	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.044	-0.004	30.513	0.012	0.012	0.000	0.000	0.000	0.000
157	A	160	PRO	0	0.014	0.021	26.790	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	161	MET	0	0.005	0.037	28.485	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.069	0.014	28.622	0.016	0.016	0.000	0.000	0.000	0.000
160	A	163	ILE	0	0.016	0.000	29.460	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	164	ASN	0	-0.049	-0.018	31.600	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	165	THR	0	-0.036	-0.007	32.280	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	166	THR	0	0.002	-0.003	28.326	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.003	0.022	31.552	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.007	-0.004	30.174	0.009	0.009	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.051	-0.033	28.113	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	170	VAL	0	0.018	0.007	24.721	0.008	0.008	0.000	0.000	0.000	0.000
168	A	171	MET	0	-0.022	-0.019	22.018	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.012	0.007	20.187	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.011	-0.002	18.975	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	174	PHE	0	-0.018	-0.021	12.132	0.006	0.006	0.000	0.000	0.000	0.000
172	A	175	THR	0	0.037	0.014	13.998	-0.098	-0.098	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.025	0.026	11.326	0.212	0.212	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.757	-0.846	13.187	0.688	0.688	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.018	0.011	15.013	-0.121	-0.121	0.000	0.000	0.000	0.000
176	A	179	SER	0	-0.021	-0.011	16.975	-0.089	-0.089	0.000	0.000	0.000	0.000
177	A	180	SER	0	-0.019	0.001	17.426	0.047	0.047	0.000	0.000	0.000	0.000
178	A	181	TYR	0	-0.007	-0.033	17.449	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	182	GLN	0	-0.006	-0.004	19.795	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.043	-0.014	17.730	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	184	ILE	0	0.012	0.009	21.688	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.862	0.927	24.108	-0.070	-0.070	0.000	0.000	0.000	0.000
183	A	186	ASN	0	0.001	-0.012	25.735	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	187	THR	0	0.001	0.006	29.019	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.922	0.988	31.401	-0.064	-0.064	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.042	0.001	33.647	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	190	ASN	0	-0.047	-0.024	36.834	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	191	GLN	0	-0.021	0.000	35.459	0.005	0.005	0.000	0.000	0.000	0.000
189	A	192	PRO	0	0.100	0.046	36.519	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.045	-0.034	32.367	0.003	0.003	0.000	0.000	0.000	0.000
191	A	194	ILE	0	-0.015	0.001	28.513	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.887	-0.920	31.013	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.034	0.023	34.566	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.873	-0.919	36.541	0.030	0.030	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.811	0.893	33.298	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	199	THR	0	-0.019	-0.017	33.555	0.006	0.006	0.000	0.000	0.000	0.000
197	A	200	PHE	0	-0.055	-0.009	29.347	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	201	VAL	0	-0.003	0.004	25.457	0.006	0.006	0.000	0.000	0.000	0.000
199	A	202	GLN	0	0.011	-0.011	26.302	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	TYR	0	-0.053	-0.055	20.143	0.007	0.007	0.000	0.000	0.000	0.000
201	A	204	PHE	0	0.057	0.021	23.179	0.001	0.001	0.000	0.000	0.000	0.000
202	A	205	SER	0	-0.029	-0.017	17.830	0.005	0.005	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.013	-0.009	21.036	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.810	0.906	18.263	-0.465	-0.465	0.000	0.000	0.000	0.000
205	A	208	GLN	0	0.014	-0.027	22.274	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	209	SER	0	-0.001	0.003	23.027	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	210	PRO	0	-0.019	-0.008	24.227	0.024	0.024	0.000	0.000	0.000	0.000
208	A	211	ARG	1	0.768	0.874	18.182	-0.460	-0.460	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.874	0.915	26.104	-0.201	-0.201	0.000	0.000	0.000	0.000
210	A	213	SER	0	0.015	0.004	25.049	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	214	GLY	0	-0.034	-0.006	21.090	0.029	0.029	0.000	0.000	0.000	0.000
212	A	215	THR	0	0.041	0.009	15.757	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	216	ILE	0	-0.050	-0.003	16.646	0.074	0.074	0.000	0.000	0.000	0.000
214	A	217	SER	0	0.009	-0.047	11.120	-0.044	-0.044	0.000	0.000	0.000	0.000
215	A	218	ILE	0	-0.012	-0.009	12.976	0.051	0.051	0.000	0.000	0.000	0.000
216	A	219	THR	0	0.036	0.012	9.612	0.044	0.044	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.782	-0.880	7.591	1.258	1.258	0.000	0.000	0.000	0.000
218	A	221	HIS	0	0.003	0.009	10.701	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	222	PHE	0	0.017	0.013	12.788	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.864	0.938	5.432	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	224	LYS	1	0.880	0.953	11.000	-0.484	-0.484	0.000	0.000	0.000	0.000
222	A	225	TRP	0	0.033	-0.007	13.144	-0.056	-0.056	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.806	-0.872	11.628	-0.038	-0.038	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.802	0.899	9.331	-0.264	-0.264	0.000	0.000	0.000	0.000
225	A	228	LEU	0	-0.039	-0.009	14.201	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	229	GLY	0	-0.018	-0.001	17.224	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	230	MET	0	-0.081	-0.022	18.385	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	231	LYS	1	0.966	0.978	18.129	0.031	0.031	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.085	0.045	16.357	0.004	0.004	0.000	0.000	0.000	0.000
230	A	233	GLY	0	-0.024	0.006	19.125	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	234	ASP	-1	-0.912	-0.970	19.012	-0.105	-0.105	0.000	0.000	0.000	0.000
232	A	235	ASN	0	0.007	0.004	20.565	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	236	MET	0	0.027	0.035	17.743	0.022	0.022	0.000	0.000	0.000	0.000
234	A	237	TYR	0	-0.008	-0.002	21.454	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.776	-0.884	23.233	0.033	0.033	0.000	0.000	0.000	0.000
236	A	239	CYS	0	-0.064	-0.004	19.374	0.016	0.016	0.000	0.000	0.000	0.000
237	A	240	LYS	1	0.821	0.930	21.756	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	241	PHE	0	0.054	0.011	23.498	0.017	0.017	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.048	-0.024	25.507	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	243	ILE	0	-0.016	0.002	28.261	0.016	0.016	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.734	-0.841	31.307	0.082	0.082	0.000	0.000	0.000	0.000
242	A	245	ALA	0	-0.010	-0.012	33.085	0.009	0.009	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.029	0.024	36.486	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.013	-0.010	38.424	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	248	GLY	0	-0.025	-0.011	40.743	0.004	0.004	0.000	0.000	0.000	0.000
246	A	249	GLU	-1	-0.860	-0.917	43.016	0.058	0.058	0.000	0.000	0.000	0.000
247	A	250	GLY	0	-0.009	-0.005	40.181	0.004	0.004	0.000	0.000	0.000	0.000
248	A	251	PHE	0	-0.013	-0.011	37.356	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	252	PHE	0	0.019	0.005	29.107	0.009	0.009	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.769	-0.856	34.032	0.087	0.087	0.000	0.000	0.000	0.000
251	A	254	ALA	0	-0.007	-0.004	29.388	0.010	0.010	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.868	0.931	30.502	-0.165	-0.165	0.000	0.000	0.000	0.000
253	A	256	LEU	0	-0.002	-0.008	23.830	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	257	ILE	0	-0.047	-0.016	24.639	0.015	0.015	0.000	0.000	0.000	0.000
255	A	258	GLN	0	-0.037	-0.015	21.864	0.008	0.008	0.000	0.000	0.000	0.000
256	A	259	PHE	0	0.000	-0.009	19.544	0.034	0.034	0.000	0.000	0.000	0.000
257	A	260	TYR	0	0.025	0.001	15.042	0.008	0.008	0.000	0.000	0.000	0.000
258	A	261	ARG	1	0.837	0.907	14.682	0.227	0.227	0.000	0.000	0.000	0.000
259	A	262	ALA	0	0.026	0.017	11.613	0.032	0.032	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.682	-0.825	9.875	-0.909	-0.909	0.000	0.000	0.000	0.000
261	A	264	ASN	0	-0.061	-0.049	4.354	0.205	0.382	-0.001	-0.024	-0.152	0.000
262	A	265	GLU	-1	-0.933	-0.960	5.690	-1.873	-1.873	0.000	0.000	0.000	0.000
263	A	266	GLY	0	-0.021	0.006	7.696	0.379	0.379	0.000	0.000	0.000	0.000
264	A	267	ASN	0	-0.055	-0.042	9.991	0.300	0.300	0.000	0.000	0.000	0.000
265	A	268	ILE	0	-0.024	-0.024	13.218	-0.050	-0.050	0.000	0.000	0.000	0.000
266	A	269	LEU	0	-0.034	-0.005	12.857	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	270	GLN	0	-0.012	-0.011	16.951	0.001	0.001	0.000	0.000	0.000	0.000
268	A	271	ILE	0	0.002	0.004	18.868	0.017	0.017	0.000	0.000	0.000	0.000
269	A	272	THR	0	-0.020	0.017	21.329	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	273	PRO	0	0.063	0.045	24.384	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)