FMO DATABASE

FMODB ID: G6RQ1

Calculation Name: 1VE2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VE2

Chain ID: A

ChEMBL ID:

UniProt ID: Q53WA2

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	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2401360.650451
FMO2-HF: Nuclear repulsion	2319582.610054
FMO2-HF: Total energy	-81778.040397
FMO2-MP2: Total energy	-82022.50022

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:MET)

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

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.
-10.702	-1.967	6.673	-5.248	-10.161	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.003

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	GLY	0	0.035	0.024	2.112	-1.691	1.456	1.032	-1.777	-2.403	0.003
4	A	4	LYS	1	0.780	0.877	3.277	0.208	1.220	0.111	-0.497	-0.626	-0.005
5	A	5	VAL	0	0.015	0.016	5.917	-0.147	-0.147	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.001	0.002	9.085	-0.191	-0.191	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.018	-0.004	12.360	0.038	0.038	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.010	-0.023	15.263	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.009	0.025	18.172	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.010	-0.030	21.851	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.001	0.017	24.301	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.006	-0.019	27.243	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.022	0.001	30.496	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.026	0.027	30.204	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.027	-0.015	28.175	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.897	-0.928	28.550	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.060	-0.035	29.808	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.060	-0.002	23.545	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.017	0.006	22.343	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.091	0.020	23.499	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.846	0.923	14.982	0.184	0.184	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.008	0.001	18.709	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.045	0.026	19.812	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.994	1.007	13.886	0.366	0.366	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.071	-0.047	14.251	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.004	-0.001	16.280	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.830	-0.883	18.889	-0.156	-0.156	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.057	-0.041	13.796	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.073	-0.026	13.074	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.734	-0.854	9.966	-0.248	-0.248	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.002	0.001	13.013	0.032	0.032	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.016	0.002	14.240	0.029	0.029	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.001	0.012	14.262	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.015	-0.009	17.647	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.771	-0.874	20.883	0.155	0.155	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.927	0.959	23.671	-0.144	-0.144	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.025	-0.012	26.798	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.003	0.017	23.715	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.078	0.042	27.159	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.051	0.005	28.384	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.012	0.008	29.086	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.005	-0.001	24.411	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.012	-0.014	23.831	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.025	-0.008	24.516	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.025	-0.013	24.543	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.054	-0.020	20.228	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.829	0.900	20.125	0.133	0.133	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.021	0.030	17.292	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.993	-1.000	17.234	0.180	0.180	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.017	-0.007	18.215	0.033	0.033	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.003	-0.004	17.846	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.008	0.005	20.332	0.014	0.014	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.057	-0.060	18.925	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	61	LYS	1	1.008	1.003	26.104	-0.122	-0.122	0.000	0.000	0.000	0.000
55	A	62	THR	0	-0.036	-0.013	21.207	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	63	PRO	0	0.041	0.031	21.660	0.000	0.000	0.000	0.000	0.000	0.000
57	A	64	GLN	0	0.012	-0.011	16.688	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.863	-0.946	17.245	0.286	0.286	0.000	0.000	0.000	0.000
59	A	66	ALA	0	-0.009	-0.002	16.230	0.056	0.056	0.000	0.000	0.000	0.000
60	A	67	ILE	0	-0.003	0.004	15.914	0.058	0.058	0.000	0.000	0.000	0.000
61	A	68	THR	0	0.024	-0.006	12.294	0.068	0.068	0.000	0.000	0.000	0.000
62	A	69	ALA	0	0.009	0.016	11.666	0.151	0.151	0.000	0.000	0.000	0.000
63	A	70	ARG	1	0.875	0.930	11.415	-0.453	-0.453	0.000	0.000	0.000	0.000
64	A	71	LEU	0	0.012	0.009	10.361	0.110	0.110	0.000	0.000	0.000	0.000
65	A	72	ILE	0	-0.008	-0.010	6.327	0.363	0.363	0.000	0.000	0.000	0.000
66	A	73	ALA	0	-0.033	-0.022	6.675	0.722	0.722	0.000	0.000	0.000	0.000
67	A	74	LEU	0	0.013	0.006	8.024	0.201	0.201	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.020	0.015	4.243	-0.330	-0.113	0.015	-0.069	-0.163	0.000
69	A	76	ARG	1	0.906	0.937	3.665	-2.582	-0.873	0.346	-0.749	-1.306	-0.004
70	A	77	GLU	-1	-0.852	-0.898	4.710	-0.224	-0.252	0.000	0.069	-0.041	0.000
71	A	78	GLY	0	-0.037	-0.012	3.717	-0.709	-0.575	0.001	-0.042	-0.094	0.000
72	A	79	ARG	1	0.893	0.945	4.780	-0.906	-0.893	-0.001	-0.003	-0.008	0.000
73	A	80	VAL	0	-0.036	-0.017	6.514	0.340	0.340	0.000	0.000	0.000	0.000
74	A	81	VAL	0	0.004	-0.006	8.718	0.006	0.006	0.000	0.000	0.000	0.000
75	A	82	ALA	0	0.007	-0.007	11.143	0.002	0.002	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.766	0.888	13.926	-0.222	-0.222	0.000	0.000	0.000	0.000
77	A	84	LEU	0	-0.018	-0.009	15.850	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	85	LYS	1	0.784	0.883	18.416	-0.179	-0.179	0.000	0.000	0.000	0.000
79	A	86	GLY	0	0.013	0.024	21.925	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	87	GLY	0	-0.032	-0.010	25.077	0.007	0.007	0.000	0.000	0.000	0.000
81	A	88	ASP	-1	-0.783	-0.912	23.143	0.033	0.033	0.000	0.000	0.000	0.000
82	A	89	PRO	0	-0.005	0.000	18.716	0.013	0.013	0.000	0.000	0.000	0.000
83	A	90	MET	0	-0.016	-0.019	17.269	0.039	0.039	0.000	0.000	0.000	0.000
84	A	91	VAL	0	-0.030	-0.001	21.402	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	92	PHE	0	0.030	0.011	25.023	0.002	0.002	0.000	0.000	0.000	0.000
86	A	93	GLY	0	0.062	0.020	23.333	0.007	0.007	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.904	0.956	19.829	-0.156	-0.156	0.000	0.000	0.000	0.000
88	A	95	GLY	0	0.077	0.031	18.129	0.028	0.028	0.000	0.000	0.000	0.000
89	A	96	GLY	0	-0.015	-0.007	16.812	0.025	0.025	0.000	0.000	0.000	0.000
90	A	97	GLU	-1	-0.871	-0.944	16.584	0.208	0.208	0.000	0.000	0.000	0.000
91	A	98	GLU	-1	-0.751	-0.855	14.130	0.328	0.328	0.000	0.000	0.000	0.000
92	A	99	ALA	0	0.028	0.010	12.294	0.080	0.080	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.026	-0.014	11.706	0.027	0.027	0.000	0.000	0.000	0.000
94	A	101	ALA	0	-0.006	-0.001	11.605	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	102	LEU	0	0.021	0.010	7.883	0.056	0.056	0.000	0.000	0.000	0.000
96	A	103	ARG	1	0.933	0.970	6.890	-0.144	-0.144	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.949	0.965	8.095	-0.291	-0.291	0.000	0.000	0.000	0.000
98	A	105	ALA	0	-0.016	0.020	6.351	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	106	GLY	0	0.005	0.008	4.402	-0.294	-0.169	-0.001	-0.032	-0.091	0.000
100	A	107	ILE	0	-0.031	-0.016	2.432	-3.555	-1.552	1.922	-1.200	-2.725	-0.009
101	A	108	PRO	0	0.009	0.003	2.339	-1.889	-1.486	3.248	-0.948	-2.704	0.001
102	A	109	PHE	0	-0.019	-0.020	5.492	0.294	0.294	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.819	-0.886	8.847	-0.640	-0.640	0.000	0.000	0.000	0.000
104	A	111	VAL	0	0.015	0.007	12.007	0.069	0.069	0.000	0.000	0.000	0.000
105	A	112	VAL	0	-0.061	-0.037	15.549	-0.055	-0.055	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.021	0.002	18.000	0.020	0.020	0.000	0.000	0.000	0.000
107	A	114	GLY	0	0.013	0.015	21.613	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	115	VAL	0	0.014	0.028	24.392	0.005	0.005	0.000	0.000	0.000	0.000
109	A	116	THR	0	0.023	-0.007	27.581	0.007	0.007	0.000	0.000	0.000	0.000
110	A	117	SER	0	0.066	0.008	28.892	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.020	0.022	30.999	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	119	VAL	0	0.032	0.002	32.685	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	120	GLY	0	0.010	0.012	32.047	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	121	ALA	0	0.034	0.025	33.014	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	122	LEU	0	0.015	-0.003	35.387	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	123	SER	0	0.004	-0.007	35.696	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	124	ALA	0	-0.013	0.017	35.596	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	125	LEU	0	-0.045	-0.036	37.568	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.011	0.018	40.331	0.000	0.000	0.000	0.000	0.000	0.000
120	A	127	LEU	0	-0.038	-0.016	41.176	0.001	0.001	0.000	0.000	0.000	0.000
121	A	128	PRO	0	-0.011	0.011	40.741	0.000	0.000	0.000	0.000	0.000	0.000
122	A	129	LEU	0	0.047	0.016	37.204	0.003	0.003	0.000	0.000	0.000	0.000
123	A	130	THR	0	-0.033	-0.010	40.898	0.001	0.001	0.000	0.000	0.000	0.000
124	A	131	HIS	0	0.067	0.020	43.274	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	132	ARG	1	0.987	0.998	46.519	0.011	0.011	0.000	0.000	0.000	0.000
126	A	133	GLY	0	-0.002	-0.008	49.196	0.000	0.000	0.000	0.000	0.000	0.000
127	A	134	LEU	0	-0.057	-0.009	48.685	0.001	0.001	0.000	0.000	0.000	0.000
128	A	135	ALA	0	0.013	0.001	44.318	0.002	0.002	0.000	0.000	0.000	0.000
129	A	136	ARG	1	0.917	0.958	43.919	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	137	SER	0	-0.037	-0.036	40.114	0.000	0.000	0.000	0.000	0.000	0.000
131	A	138	PHE	0	0.025	-0.001	34.368	0.000	0.000	0.000	0.000	0.000	0.000
132	A	139	ALA	0	0.008	0.013	35.946	0.001	0.001	0.000	0.000	0.000	0.000
133	A	140	VAL	0	-0.007	-0.011	32.464	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	141	ALA	0	0.000	0.005	33.040	0.003	0.003	0.000	0.000	0.000	0.000
135	A	142	THR	0	-0.002	0.000	30.476	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	143	GLY	0	0.056	0.029	33.872	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	144	HIS	0	-0.044	-0.030	32.404	0.001	0.001	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.904	-0.936	32.653	0.081	0.081	0.000	0.000	0.000	0.000
139	A	146	PRO	0	0.004	-0.011	35.810	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	147	ALA	0	-0.021	-0.005	38.855	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	148	LEU	0	-0.020	-0.005	34.464	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	149	PRO	0	-0.018	-0.013	38.620	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	150	LEU	0	0.046	0.040	38.267	0.002	0.002	0.000	0.000	0.000	0.000
144	A	151	PRO	0	0.029	0.021	36.250	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.943	0.962	38.758	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	153	ALA	0	0.008	0.010	39.643	0.000	0.000	0.000	0.000	0.000	0.000
147	A	154	ASP	-1	-0.848	-0.895	41.786	0.009	0.009	0.000	0.000	0.000	0.000
148	A	155	THR	0	-0.016	-0.020	41.348	0.000	0.000	0.000	0.000	0.000	0.000
149	A	156	LEU	0	-0.022	-0.001	38.414	0.001	0.001	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.008	-0.001	36.260	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	158	LEU	0	-0.006	-0.010	36.486	0.003	0.003	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.022	-0.018	30.656	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	160	MET	0	-0.066	-0.041	32.490	0.006	0.006	0.000	0.000	0.000	0.000
154	A	161	PRO	0	0.011	0.021	36.032	0.003	0.003	0.000	0.000	0.000	0.000
155	A	162	LEU	0	0.023	-0.007	38.674	0.001	0.001	0.000	0.000	0.000	0.000
156	A	163	HIS	0	-0.024	0.004	39.907	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	164	THR	0	-0.006	-0.024	43.685	0.000	0.000	0.000	0.000	0.000	0.000
158	A	165	LEU	0	-0.004	-0.003	46.396	0.000	0.000	0.000	0.000	0.000	0.000
159	A	166	GLY	0	0.015	0.010	46.025	0.001	0.001	0.000	0.000	0.000	0.000
160	A	167	GLY	0	-0.003	-0.011	45.866	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	168	LEU	0	-0.013	-0.007	41.950	0.000	0.000	0.000	0.000	0.000	0.000
162	A	169	LYS	1	0.883	0.927	44.933	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	170	GLU	-1	-0.825	-0.903	47.832	0.027	0.027	0.000	0.000	0.000	0.000
164	A	171	ARG	1	0.907	0.937	42.729	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	172	LEU	0	-0.035	-0.008	42.910	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.069	0.042	46.023	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	174	GLU	-1	-0.908	-0.923	45.946	0.032	0.032	0.000	0.000	0.000	0.000
168	A	175	ARG	1	0.658	0.807	41.753	-0.031	-0.031	0.000	0.000	0.000	0.000
169	A	176	PHE	0	-0.040	-0.027	43.652	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	177	PRO	0	0.032	0.036	49.025	0.001	0.001	0.000	0.000	0.000	0.000
171	A	178	PRO	0	0.070	0.030	51.937	0.000	0.000	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.800	-0.901	53.741	0.013	0.013	0.000	0.000	0.000	0.000
173	A	180	THR	0	-0.118	-0.050	48.669	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	181	PRO	0	-0.005	-0.002	49.775	0.001	0.001	0.000	0.000	0.000	0.000
175	A	182	LEU	0	0.029	-0.005	45.640	0.001	0.001	0.000	0.000	0.000	0.000
176	A	183	ALA	0	0.011	0.010	44.474	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	184	LEU	0	-0.028	-0.012	43.037	0.003	0.003	0.000	0.000	0.000	0.000
178	A	185	LEU	0	0.025	0.004	40.010	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	186	ALA	0	0.013	0.000	39.053	0.004	0.004	0.000	0.000	0.000	0.000
180	A	187	ARG	1	0.845	0.927	35.966	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	188	VAL	0	0.062	0.033	36.793	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	189	GLY	0	-0.006	-0.002	35.760	0.002	0.002	0.000	0.000	0.000	0.000
183	A	190	TRP	0	-0.119	-0.049	30.550	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	191	PRO	0	0.051	0.021	37.016	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	192	GLY	0	0.029	0.000	39.618	0.004	0.004	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.871	-0.910	40.251	0.008	0.008	0.000	0.000	0.000	0.000
187	A	194	ALA	0	-0.015	-0.014	41.605	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	195	VAL	0	0.004	0.001	43.001	0.002	0.002	0.000	0.000	0.000	0.000
189	A	196	ARG	1	0.838	0.924	45.313	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	197	LEU	0	-0.011	-0.011	47.134	0.001	0.001	0.000	0.000	0.000	0.000
191	A	198	GLY	0	0.050	0.022	49.719	0.000	0.000	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.861	0.935	51.348	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	200	VAL	0	-0.019	-0.013	48.055	0.001	0.001	0.000	0.000	0.000	0.000
194	A	201	GLU	-1	-0.902	-0.973	50.355	0.016	0.016	0.000	0.000	0.000	0.000
195	A	202	ASP	-1	-0.840	-0.904	52.144	0.015	0.015	0.000	0.000	0.000	0.000
196	A	203	LEU	0	-0.100	-0.022	46.729	0.001	0.001	0.000	0.000	0.000	0.000
197	A	204	PRO	0	0.037	-0.010	48.452	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	205	GLY	0	0.047	0.030	49.428	0.001	0.001	0.000	0.000	0.000	0.000
199	A	206	LEU	0	0.002	0.000	49.020	0.000	0.000	0.000	0.000	0.000	0.000
200	A	207	GLY	0	-0.016	-0.010	46.709	0.000	0.000	0.000	0.000	0.000	0.000
201	A	208	GLU	-1	-0.822	-0.903	47.087	0.031	0.031	0.000	0.000	0.000	0.000
202	A	209	GLY	0	0.022	0.009	46.597	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	210	LEU	0	-0.074	-0.029	43.308	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	211	PRO	0	0.005	0.003	40.856	0.003	0.003	0.000	0.000	0.000	0.000
205	A	212	SER	0	-0.016	0.013	37.258	0.002	0.002	0.000	0.000	0.000	0.000
206	A	213	PRO	0	-0.007	-0.023	32.840	0.000	0.000	0.000	0.000	0.000	0.000
207	A	214	ALA	0	0.023	-0.008	35.945	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	215	LEU	0	-0.048	-0.018	34.463	0.005	0.005	0.000	0.000	0.000	0.000
209	A	216	LEU	0	0.025	0.025	38.209	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	217	VAL	0	0.004	0.000	39.856	0.001	0.001	0.000	0.000	0.000	0.000
211	A	218	VAL	0	0.009	0.015	42.081	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	219	GLY	0	0.096	0.034	44.264	0.000	0.000	0.000	0.000	0.000	0.000
213	A	220	LYS	1	0.964	0.970	46.837	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	221	VAL	0	-0.012	0.000	44.129	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	222	VAL	0	0.001	0.005	45.070	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	223	GLY	0	-0.025	-0.009	47.625	0.000	0.000	0.000	0.000	0.000	0.000
217	A	224	LEU	0	0.005	-0.002	48.323	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	225	TYR	0	-0.018	-0.041	43.004	0.000	0.000	0.000	0.000	0.000	0.000
219	A	226	GLY	0	0.009	0.015	48.438	0.000	0.000	0.000	0.000	0.000	0.000
220	A	227	GLU	-1	-0.965	-0.983	51.525	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	228	LEU	0	-0.046	-0.029	46.390	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	229	LEU	0	-0.031	0.000	45.032	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	230	PRO	0	-0.022	-0.012	46.381	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.886	0.952	41.055	0.007	0.007	0.000	0.000	0.000	0.000
225	A	232	ASP	-1	-0.881	-0.943	46.197	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	233	HIS	0	-0.009	-0.011	47.372	0.000	0.000	0.000	0.000	0.000	0.000
227	A	234	GLY	0	-0.013	0.002	49.413	0.000	0.000	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.068	-0.021	50.035	-0.001	-0.001	0.000	0.000	0.000	0.000

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