FMO DATABASE

FMODB ID: G6VY1

Calculation Name: 4U3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U3V

Chain ID: A

ChEMBL ID:

UniProt ID: O31784

Base Structure: X-ray

Registration Date: 2023-06-22

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3324577.312987
FMO2-HF: Nuclear repulsion	3226603.516695
FMO2-HF: Total energy	-97973.796292
FMO2-MP2: Total energy	-98262.866542

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1: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.
-10.413	-5.999	4.409	-3.953	-4.868	0.016

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.022

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	VAL	0	0.015	0.009	3.454	-1.230	1.339	0.049	-1.323	-1.295	0.004
4	A	4	ILE	0	0.043	0.029	5.555	-0.211	-0.211	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.042	-0.046	7.495	0.121	0.121	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.763	-0.825	10.712	-0.267	-0.267	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.043	-0.031	13.877	0.027	0.027	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.008	0.011	17.188	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.000	-0.009	20.742	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.027	0.018	23.803	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.815	-0.925	27.467	-0.075	-0.075	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.824	-0.858	22.103	-0.156	-0.156	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.030	-0.002	26.245	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.022	-0.037	21.651	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.015	-0.002	24.197	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.063	-0.040	26.769	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.032	-0.009	29.230	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.016	-0.016	28.786	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.022	0.026	30.669	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.025	-0.007	32.704	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.016	-0.009	34.572	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.007	-0.010	36.820	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.836	-0.912	32.306	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.883	0.932	29.273	0.065	0.065	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.000	0.014	27.853	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.002	0.010	20.437	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.027	0.026	23.908	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.059	0.018	23.564	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.024	-0.015	22.749	0.015	0.015	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.008	0.003	18.236	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.008	0.009	18.089	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.043	0.020	17.028	0.044	0.044	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.013	-0.015	16.462	0.032	0.032	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.000	-0.004	13.088	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.022	-0.013	12.203	0.114	0.114	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.002	0.000	12.263	0.133	0.133	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.781	-0.874	9.726	-0.304	-0.304	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.027	-0.008	7.849	0.126	0.126	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.011	-0.006	7.509	0.619	0.619	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.042	-0.001	7.714	0.121	0.121	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.061	-0.019	2.098	-8.743	-8.724	4.251	-1.792	-2.478	0.019
42	A	42	LEU	0	-0.041	-0.014	3.014	-1.053	0.563	0.109	-0.809	-0.916	-0.007
43	A	43	PHE	0	-0.027	-0.020	5.716	-0.155	-0.138	-0.001	0.000	-0.015	0.000
44	A	44	PRO	0	0.013	0.024	3.621	-0.377	-0.184	0.001	-0.029	-0.164	0.000
45	A	45	GLU	-1	-0.963	-1.000	6.450	-0.478	-0.478	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.902	-0.932	9.636	0.267	0.267	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.088	-0.049	11.198	-0.084	-0.084	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.012	-0.025	13.909	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.036	0.036	14.280	0.029	0.029	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.848	0.919	15.253	-0.160	-0.160	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.032	0.000	14.299	0.070	0.070	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.009	-0.015	17.736	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.848	0.907	20.004	-0.203	-0.203	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.003	0.029	18.473	0.014	0.014	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.021	-0.011	21.400	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.003	-0.022	21.947	0.016	0.016	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.035	-0.015	22.780	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.018	0.001	24.533	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.036	-0.003	24.756	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.029	0.002	20.798	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.027	0.002	25.304	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.037	-0.009	23.599	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.871	0.930	27.463	0.028	0.028	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.049	-0.003	29.206	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.031	-0.018	29.550	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.855	-0.910	25.798	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.034	-0.031	20.192	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.019	0.006	20.112	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.814	-0.881	15.504	-0.237	-0.237	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.006	-0.020	15.501	0.039	0.039	0.000	0.000	0.000	0.000
71	A	71	GLN	0	0.005	-0.008	10.740	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.011	0.007	10.358	0.014	0.014	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.882	0.949	9.282	0.199	0.199	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.038	0.018	7.311	-0.187	-0.187	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.019	0.003	10.601	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.023	0.012	12.963	0.151	0.151	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.788	0.874	15.333	-0.396	-0.396	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.888	-0.931	18.812	0.322	0.322	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.039	-0.027	18.038	0.044	0.044	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.039	-0.038	17.454	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.051	0.045	11.142	0.010	0.010	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.853	-0.911	14.396	0.275	0.275	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.036	-0.026	10.921	0.120	0.120	0.000	0.000	0.000	0.000
84	A	84	GLN	0	0.020	-0.008	13.793	-0.150	-0.150	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.005	0.009	13.937	0.023	0.023	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.032	0.008	14.962	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.028	0.001	16.155	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.849	0.914	15.802	0.184	0.184	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.792	-0.866	19.757	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.049	0.018	23.526	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.033	-0.014	25.001	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.027	-0.033	25.538	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.015	0.014	22.583	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.036	-0.020	21.112	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.051	-0.032	14.442	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.841	0.915	19.286	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.041	0.011	19.349	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.002	0.002	19.389	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.007	-0.012	19.066	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.000	0.015	18.344	0.030	0.030	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.055	0.027	17.664	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.000	0.018	16.298	0.030	0.030	0.000	0.000	0.000	0.000
103	A	103	CYS	0	-0.026	0.009	12.219	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.039	0.017	14.958	0.060	0.060	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.047	0.027	12.711	-0.037	-0.037	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.024	-0.015	15.374	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.023	-0.014	17.697	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.001	-0.001	19.690	0.015	0.015	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.836	-0.887	21.341	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.031	-0.021	24.496	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.820	0.905	26.683	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.985	0.979	30.199	0.021	0.021	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.017	-0.002	32.286	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.008	0.031	34.750	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.083	0.040	33.619	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.770	-0.872	37.646	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.074	-0.035	40.980	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.037	0.010	37.438	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.813	0.881	40.490	0.037	0.037	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.041	-0.003	41.943	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.074	-0.033	43.491	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.045	-0.005	40.084	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.024	0.014	44.569	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.871	0.935	42.793	0.033	0.033	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.003	0.009	41.594	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.016	-0.029	44.202	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.003	-0.005	45.383	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.010	-0.004	38.662	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.894	-0.925	40.349	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	137	GLY	0	-0.018	-0.023	38.439	0.001	0.001	0.000	0.000	0.000	0.000
131	A	138	PRO	0	-0.035	-0.022	33.696	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	139	GLU	-1	-0.934	-0.945	35.653	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	140	TRP	0	-0.007	-0.014	29.404	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.017	0.007	32.375	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.847	-0.962	32.658	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.069	-0.017	25.295	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	144	PHE	0	-0.001	-0.005	25.657	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	145	LYS	1	0.815	0.930	30.109	0.055	0.055	0.000	0.000	0.000	0.000
139	A	146	THR	0	0.007	0.017	28.356	0.000	0.000	0.000	0.000	0.000	0.000
140	A	147	ILE	0	-0.005	0.002	31.799	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	148	THR	0	0.011	-0.005	34.363	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	149	HIS	0	-0.076	-0.040	36.725	0.002	0.002	0.000	0.000	0.000	0.000
143	A	150	LEU	0	0.073	0.041	36.497	0.000	0.000	0.000	0.000	0.000	0.000
144	A	151	TYR	0	-0.009	-0.012	39.255	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.839	0.906	40.127	0.011	0.011	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.702	-0.819	42.067	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	154	HIS	0	0.086	0.036	42.844	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	155	LYS	1	0.804	0.882	41.080	0.000	0.000	0.000	0.000	0.000	0.000
149	A	156	SER	0	-0.040	-0.040	38.178	0.003	0.003	0.000	0.000	0.000	0.000
150	A	157	ILE	0	-0.017	-0.006	35.770	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	158	LEU	0	-0.027	0.003	34.965	0.001	0.001	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.013	-0.002	33.278	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	160	LYS	1	0.742	0.863	33.497	0.066	0.066	0.000	0.000	0.000	0.000
154	A	161	ILE	0	0.017	-0.007	27.402	0.002	0.002	0.000	0.000	0.000	0.000
155	A	162	ARG	1	0.907	0.931	30.372	0.097	0.097	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.001	-0.002	23.861	0.000	0.000	0.000	0.000	0.000	0.000
157	A	164	PRO	0	-0.015	-0.001	25.266	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	165	GLN	0	0.005	-0.025	24.439	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.043	-0.030	24.536	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	167	GLY	0	0.039	0.025	25.253	0.012	0.012	0.000	0.000	0.000	0.000
161	A	168	LEU	0	0.016	0.018	24.806	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	169	ALA	0	0.027	0.012	21.766	0.011	0.011	0.000	0.000	0.000	0.000
163	A	170	ASN	0	-0.051	-0.043	20.917	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	171	GLY	0	0.019	0.009	17.935	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	172	HIS	1	0.766	0.863	16.495	0.191	0.191	0.000	0.000	0.000	0.000
166	A	173	HIS	0	-0.010	0.002	14.067	0.032	0.032	0.000	0.000	0.000	0.000
167	A	174	TYR	0	-0.025	-0.055	14.007	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	175	THR	0	-0.078	-0.054	12.097	-0.048	-0.048	0.000	0.000	0.000	0.000
169	A	176	VAL	0	0.027	0.008	14.775	0.015	0.015	0.000	0.000	0.000	0.000
170	A	177	SER	0	0.029	0.029	17.524	0.020	0.020	0.000	0.000	0.000	0.000
171	A	178	PRO	0	0.097	0.053	18.892	0.017	0.017	0.000	0.000	0.000	0.000
172	A	179	LEU	0	-0.005	-0.021	21.493	0.012	0.012	0.000	0.000	0.000	0.000
173	A	180	MET	0	-0.004	0.028	22.402	0.010	0.010	0.000	0.000	0.000	0.000
174	A	181	THR	0	-0.013	-0.025	22.169	0.010	0.010	0.000	0.000	0.000	0.000
175	A	182	ASN	0	0.028	0.005	24.464	0.014	0.014	0.000	0.000	0.000	0.000
176	A	183	SER	0	0.007	0.003	26.988	0.001	0.001	0.000	0.000	0.000	0.000
177	A	184	ALA	0	-0.014	-0.007	27.689	0.003	0.003	0.000	0.000	0.000	0.000
178	A	185	TYR	0	0.021	0.007	28.961	0.006	0.006	0.000	0.000	0.000	0.000
179	A	186	LEU	0	0.029	0.019	30.768	0.002	0.002	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.017	0.005	32.641	0.001	0.001	0.000	0.000	0.000	0.000
181	A	188	ILE	0	-0.016	-0.011	31.193	0.002	0.002	0.000	0.000	0.000	0.000
182	A	189	LEU	0	-0.004	0.002	34.760	0.002	0.002	0.000	0.000	0.000	0.000
183	A	190	SER	0	0.009	0.001	37.079	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	191	PHE	0	-0.068	-0.029	37.785	0.001	0.001	0.000	0.000	0.000	0.000
185	A	192	LEU	0	-0.017	-0.026	37.278	0.001	0.001	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.826	-0.873	40.868	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	194	GLN	0	-0.090	-0.036	42.485	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	195	PHE	0	-0.080	-0.037	41.934	0.001	0.001	0.000	0.000	0.000	0.000
189	A	196	ASP	-1	-0.885	-0.933	46.340	0.000	0.000	0.000	0.000	0.000	0.000
190	A	197	MET	0	-0.084	-0.042	42.673	0.003	0.003	0.000	0.000	0.000	0.000
191	A	198	THR	0	-0.004	0.009	44.780	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	199	GLY	0	0.015	-0.009	43.303	0.002	0.002	0.000	0.000	0.000	0.000
193	A	200	GLY	0	-0.036	-0.006	39.200	0.000	0.000	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.053	0.013	35.832	0.003	0.003	0.000	0.000	0.000	0.000
195	A	202	LEU	0	0.006	-0.005	31.002	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	203	PRO	0	-0.029	-0.001	28.000	0.007	0.007	0.000	0.000	0.000	0.000
197	A	204	PHE	0	-0.002	0.000	28.806	0.001	0.001	0.000	0.000	0.000	0.000
198	A	205	GLY	0	0.034	0.011	24.959	0.012	0.012	0.000	0.000	0.000	0.000
199	A	206	ILE	0	-0.067	-0.029	22.830	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	207	ASN	0	-0.080	-0.047	23.494	0.027	0.027	0.000	0.000	0.000	0.000
201	A	208	ASP	-1	-0.838	-0.915	22.171	0.159	0.159	0.000	0.000	0.000	0.000
202	A	209	ILE	0	0.000	0.006	19.153	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	210	GLN	0	-0.014	0.001	19.558	0.010	0.010	0.000	0.000	0.000	0.000
204	A	211	PHE	0	0.038	0.005	12.958	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	212	THR	0	0.040	0.006	16.160	0.003	0.003	0.000	0.000	0.000	0.000
206	A	213	LYS	1	0.889	0.947	9.690	0.594	0.594	0.000	0.000	0.000	0.000
207	A	214	GLN	0	-0.042	-0.008	14.435	-0.067	-0.067	0.000	0.000	0.000	0.000
208	A	215	THR	0	0.019	0.016	16.627	0.016	0.016	0.000	0.000	0.000	0.000
209	A	216	ILE	0	-0.027	-0.003	18.524	0.009	0.009	0.000	0.000	0.000	0.000
210	A	217	LYS	1	0.956	0.966	21.990	0.176	0.176	0.000	0.000	0.000	0.000
211	A	218	GLY	0	-0.048	-0.016	24.105	0.005	0.005	0.000	0.000	0.000	0.000
212	A	219	ASP	-1	-0.769	-0.859	27.855	-0.079	-0.079	0.000	0.000	0.000	0.000
213	A	220	CYS	0	-0.060	-0.018	27.518	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	221	TRP	0	0.015	-0.009	29.815	0.006	0.006	0.000	0.000	0.000	0.000
215	A	222	LEU	0	0.003	0.008	27.813	0.000	0.000	0.000	0.000	0.000	0.000
216	A	223	LEU	0	-0.003	0.003	31.056	0.000	0.000	0.000	0.000	0.000	0.000
217	A	224	ILE	0	-0.019	-0.007	31.500	0.005	0.005	0.000	0.000	0.000	0.000
218	A	225	THR	0	0.002	-0.003	33.623	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	226	LEU	0	-0.018	0.004	34.723	0.005	0.005	0.000	0.000	0.000	0.000
220	A	227	VAL	0	-0.031	-0.015	33.167	0.000	0.000	0.000	0.000	0.000	0.000
221	A	228	LYS	1	0.916	0.955	32.211	-0.066	-0.066	0.000	0.000	0.000	0.000
222	A	229	ASN	0	0.060	0.032	37.353	0.000	0.000	0.000	0.000	0.000	0.000
223	A	230	THR	0	0.008	0.004	38.050	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	GLY	0	-0.012	-0.004	38.455	0.002	0.002	0.000	0.000	0.000	0.000
225	A	232	ASP	-1	-0.907	-0.945	38.601	0.033	0.033	0.000	0.000	0.000	0.000
226	A	233	MET	0	-0.084	-0.029	32.409	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	234	LEU	0	0.017	0.008	35.461	0.000	0.000	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.044	-0.028	31.173	0.003	0.003	0.000	0.000	0.000	0.000
229	A	236	PHE	0	0.029	-0.001	31.815	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	237	ASP	-1	-0.849	-0.917	29.973	0.054	0.054	0.000	0.000	0.000	0.000
231	A	238	VAL	0	-0.022	-0.021	27.689	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	239	ASP	-1	-0.810	-0.886	27.533	0.009	0.009	0.000	0.000	0.000	0.000
233	A	240	VAL	0	0.014	0.003	24.822	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	241	ILE	0	-0.045	-0.023	27.087	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	242	ASN	0	0.035	0.004	27.093	0.003	0.003	0.000	0.000	0.000	0.000
236	A	243	GLU	-1	-0.807	-0.904	29.055	-0.063	-0.063	0.000	0.000	0.000	0.000
237	A	244	SER	0	-0.050	-0.030	30.244	0.000	0.000	0.000	0.000	0.000	0.000
238	A	245	SER	0	-0.045	-0.043	32.490	0.003	0.003	0.000	0.000	0.000	0.000
239	A	246	GLU	-1	-0.817	-0.882	27.635	-0.065	-0.065	0.000	0.000	0.000	0.000
240	A	247	THR	0	-0.039	-0.006	26.740	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	248	VAL	0	0.008	-0.015	23.011	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	249	LEU	0	-0.011	0.003	20.058	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	250	HIS	1	0.781	0.887	22.662	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	251	TYR	0	0.047	0.025	22.195	0.013	0.013	0.000	0.000	0.000	0.000
245	A	252	SER	0	-0.001	0.009	25.195	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	253	GLY	0	0.044	0.006	26.752	0.012	0.012	0.000	0.000	0.000	0.000
247	A	254	TYR	0	0.007	-0.006	26.104	0.013	0.013	0.000	0.000	0.000	0.000
248	A	255	SER	0	-0.033	-0.021	28.473	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	256	LEU	0	0.016	0.008	30.080	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	257	LYS	1	0.983	0.992	32.910	-0.044	-0.044	0.000	0.000	0.000	0.000

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