FMO DATABASE

FMODB ID: 17N8Z

Calculation Name: 1VDH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VDH

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHL6

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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3291949.627788
FMO2-HF: Nuclear repulsion	3192392.11555
FMO2-HF: Total energy	-99557.512238
FMO2-MP2: Total energy	-99851.587429

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:ARG)

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

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.
-60.734	-57.523	1.642	-1.543	-3.309	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.988 / q_NPA : 0.994

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	VAL	0	-0.039	-0.023	2.632	-12.775	-9.750	1.643	-1.527	-3.141	0.004
4	A	6	PRO	0	-0.001	0.012	4.643	5.228	5.414	-0.001	-0.016	-0.168	0.000
5	A	7	GLU	-1	-0.843	-0.918	7.423	-29.518	-29.518	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.002	-0.008	9.899	1.931	1.931	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.015	-0.017	12.761	0.191	0.191	0.000	0.000	0.000	0.000
8	A	10	HIS	0	-0.014	0.005	14.701	0.408	0.408	0.000	0.000	0.000	0.000
9	A	11	THR	0	-0.030	-0.046	18.036	0.181	0.181	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.028	-0.001	21.296	0.005	0.005	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.824	-0.901	23.076	-13.164	-13.164	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.026	-0.015	26.779	0.216	0.216	0.000	0.000	0.000	0.000
13	A	15	TRP	0	-0.063	-0.033	30.546	0.019	0.019	0.000	0.000	0.000	0.000
14	A	16	HIS	0	0.033	0.038	30.205	-0.109	-0.109	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.022	-0.033	33.039	0.362	0.362	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.031	0.025	34.582	-0.176	-0.176	0.000	0.000	0.000	0.000
17	A	19	HIS	1	0.776	0.878	35.275	9.045	9.045	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.736	-0.853	38.821	-7.446	-7.446	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.016	0.008	38.704	0.177	0.177	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.858	0.888	43.444	6.962	6.962	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.009	0.011	46.735	0.011	0.011	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.011	-0.013	49.586	0.028	0.028	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.850	-0.922	53.183	-5.588	-5.588	0.000	0.000	0.000	0.000
24	A	26	PHE	0	0.001	-0.024	54.133	0.137	0.137	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.013	0.010	58.380	0.092	0.092	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.896	0.954	57.031	5.630	5.630	0.000	0.000	0.000	0.000
27	A	29	TRP	0	-0.015	-0.013	58.372	0.054	0.054	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.038	-0.031	59.130	0.074	0.074	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.068	-0.033	63.279	0.116	0.116	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.043	-0.001	62.970	0.075	0.075	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.012	-0.018	65.047	0.036	0.036	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.041	0.010	66.295	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.919	-0.954	66.707	-4.647	-4.647	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.026	0.016	63.721	-0.058	-0.058	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.853	0.939	62.032	4.995	4.995	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.850	-0.947	61.863	-5.090	-5.090	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.894	-0.936	62.802	-5.029	-5.029	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.086	-0.050	58.274	-0.097	-0.097	0.000	0.000	0.000	0.000
39	A	41	TRP	0	0.000	-0.005	56.283	-0.174	-0.174	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.811	-0.900	58.481	-5.285	-5.285	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.861	-0.914	55.895	-5.804	-5.804	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.033	-0.017	52.031	-0.130	-0.130	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.844	0.905	53.920	5.173	5.173	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.021	-0.005	55.010	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.001	0.007	48.732	-0.078	-0.078	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.010	-0.017	50.219	-0.134	-0.134	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.885	0.949	50.781	5.658	5.658	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.770	-0.840	49.603	-6.303	-6.303	0.000	0.000	0.000	0.000
49	A	51	TRP	0	-0.034	-0.025	46.413	-0.169	-0.169	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.891	0.955	47.062	5.942	5.942	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.839	-0.922	49.047	-6.063	-6.063	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.016	0.001	42.736	-0.080	-0.080	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.829	-0.870	44.578	-7.193	-7.193	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.958	-0.978	45.632	-6.244	-6.244	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.035	-0.005	46.454	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.062	-0.031	43.203	-0.115	-0.115	0.000	0.000	0.000	0.000
57	A	59	GLN	0	-0.070	-0.048	41.122	-0.369	-0.369	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.042	-0.005	39.875	-0.113	-0.113	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.074	-0.054	40.717	0.098	0.098	0.000	0.000	0.000	0.000
60	A	62	TYR	0	0.026	0.000	41.855	-0.117	-0.117	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.028	0.021	43.853	0.082	0.082	0.000	0.000	0.000	0.000
62	A	64	ILE	0	0.001	0.007	45.215	-0.107	-0.107	0.000	0.000	0.000	0.000
63	A	65	TYR	0	0.011	0.000	43.800	0.018	0.018	0.000	0.000	0.000	0.000
64	A	66	GLN	0	0.061	0.044	48.029	0.013	0.013	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.092	-0.063	44.997	-0.079	-0.079	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.006	0.012	47.054	0.120	0.120	0.000	0.000	0.000	0.000
67	A	69	GLY	0	-0.024	-0.026	47.115	-0.158	-0.158	0.000	0.000	0.000	0.000
68	A	70	HIS	0	0.053	0.013	44.614	0.065	0.065	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.844	0.930	40.583	7.544	7.544	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.018	0.007	44.449	-0.139	-0.139	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.798	-0.870	46.524	-6.239	-6.239	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.031	-0.013	48.319	0.069	0.069	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.050	-0.007	41.139	-0.140	-0.140	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.001	-0.012	44.259	0.130	0.130	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.002	0.002	38.310	-0.170	-0.170	0.000	0.000	0.000	0.000
76	A	78	ASN	0	0.012	-0.004	40.184	0.231	0.231	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.012	0.020	35.867	-0.238	-0.238	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.862	0.933	36.762	7.858	7.858	0.000	0.000	0.000	0.000
79	A	81	PRO	0	0.011	-0.001	35.217	-0.299	-0.299	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.026	0.019	33.570	-0.246	-0.246	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.051	0.027	32.493	0.195	0.195	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.879	-0.937	35.072	-8.422	-8.422	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.000	-0.017	37.704	0.200	0.200	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.029	-0.005	35.448	0.202	0.202	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.039	0.022	36.570	0.183	0.183	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.922	-0.952	40.177	-6.705	-6.705	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.010	-0.001	42.686	0.194	0.194	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.787	-0.882	39.873	-7.846	-7.846	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.033	-0.017	43.510	0.169	0.169	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.729	0.822	45.541	6.587	6.587	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.033	0.029	46.184	0.162	0.162	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.057	-0.029	45.776	0.121	0.121	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.902	0.964	47.497	6.628	6.628	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.005	0.000	51.363	0.163	0.163	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.027	-0.052	53.600	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	98	PHE	0	0.051	0.018	52.392	0.009	0.009	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.023	0.016	50.662	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.880	0.960	52.386	5.717	5.717	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.060	-0.030	54.975	0.078	0.078	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.019	0.002	49.947	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.016	0.024	49.123	0.011	0.011	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.744	0.845	40.633	7.609	7.609	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.032	-0.031	44.013	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.009	-0.014	34.172	-0.124	-0.124	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.009	-0.003	37.070	0.240	0.240	0.000	0.000	0.000	0.000
106	A	108	PHE	0	-0.025	-0.008	29.573	-0.123	-0.123	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.023	-0.015	30.531	0.186	0.186	0.000	0.000	0.000	0.000
108	A	110	SER	0	0.006	-0.014	29.838	-0.214	-0.214	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.012	0.008	27.720	0.382	0.382	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.065	-0.021	28.397	-0.337	-0.337	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.781	-0.874	23.390	-13.609	-13.609	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.062	-0.019	25.845	0.220	0.220	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.064	0.026	22.250	-0.420	-0.420	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.079	-0.067	20.714	0.396	0.396	0.000	0.000	0.000	0.000
115	A	117	GLN	0	0.016	0.015	17.520	-1.589	-1.589	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.840	-0.915	15.828	-19.446	-19.446	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.932	0.959	17.076	14.994	14.994	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.038	0.034	17.923	0.593	0.593	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.000	0.013	20.476	0.443	0.443	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.832	-0.920	24.126	-10.902	-10.902	0.000	0.000	0.000	0.000
121	A	123	PRO	0	-0.008	-0.015	25.508	0.317	0.317	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.813	-0.892	28.196	-9.162	-9.162	0.000	0.000	0.000	0.000
123	A	125	SER	0	0.015	0.023	30.375	0.490	0.490	0.000	0.000	0.000	0.000
124	A	126	PRO	0	0.017	0.004	32.055	0.003	0.003	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.048	-0.035	32.974	0.242	0.242	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.040	-0.019	27.844	-0.159	-0.159	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.900	0.925	31.074	9.450	9.450	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.006	-0.006	32.628	0.044	0.044	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.913	0.960	31.696	9.668	9.668	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.035	0.034	28.318	-0.079	-0.079	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.046	-0.012	32.178	0.024	0.024	0.000	0.000	0.000	0.000
132	A	134	PRO	0	0.008	0.017	34.338	0.309	0.309	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.932	0.946	37.332	7.906	7.906	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.017	-0.006	40.601	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	137	PRO	0	-0.022	-0.011	41.967	0.169	0.169	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.809	0.878	44.951	6.945	6.945	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.032	-0.030	47.911	0.171	0.171	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.014	0.037	47.632	-0.145	-0.145	0.000	0.000	0.000	0.000
139	A	141	TYR	0	-0.050	-0.047	46.263	0.145	0.145	0.000	0.000	0.000	0.000
140	A	142	VAL	0	0.030	0.021	40.757	-0.115	-0.115	0.000	0.000	0.000	0.000
141	A	143	CYS	0	-0.036	-0.019	38.270	0.097	0.097	0.000	0.000	0.000	0.000
142	A	144	PHE	0	0.014	0.017	34.053	-0.132	-0.132	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.009	-0.020	31.595	0.254	0.254	0.000	0.000	0.000	0.000
144	A	146	PRO	0	0.035	0.049	31.134	-0.184	-0.184	0.000	0.000	0.000	0.000
145	A	147	MET	0	-0.062	-0.047	26.575	0.214	0.214	0.000	0.000	0.000	0.000
146	A	148	ASN	0	0.041	0.026	23.551	-0.178	-0.178	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.870	0.953	20.436	13.830	13.830	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.866	0.933	20.717	11.781	11.781	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.882	0.929	16.527	14.590	14.590	0.000	0.000	0.000	0.000
150	A	152	GLN	0	0.005	0.004	18.004	0.006	0.006	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.015	0.008	17.026	0.172	0.172	0.000	0.000	0.000	0.000
152	A	154	GLN	0	-0.001	-0.015	14.704	-1.104	-1.104	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.810	-0.870	16.672	-13.761	-13.761	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.018	-0.023	13.714	0.114	0.114	0.000	0.000	0.000	0.000
155	A	157	TRP	0	0.100	0.023	14.954	-0.898	-0.898	0.000	0.000	0.000	0.000
156	A	158	TYR	0	-0.044	-0.059	14.248	-1.069	-1.069	0.000	0.000	0.000	0.000
157	A	159	MET	0	-0.075	-0.018	7.253	-1.828	-1.828	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.037	0.008	10.564	-1.816	-1.816	0.000	0.000	0.000	0.000
159	A	161	PRO	0	0.036	0.017	10.843	-0.920	-0.920	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.018	-0.005	12.537	2.013	2.013	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.850	0.916	14.387	19.709	19.709	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.863	-0.939	15.685	-14.877	-14.877	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.841	0.923	12.391	23.596	23.596	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.013	-0.019	18.666	1.070	1.070	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.016	-0.005	20.420	0.681	0.681	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.026	-0.007	19.390	0.865	0.865	0.000	0.000	0.000	0.000
167	A	169	MET	0	-0.004	-0.006	22.223	0.546	0.546	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.887	0.965	24.700	12.010	12.010	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.026	0.013	26.539	0.514	0.514	0.000	0.000	0.000	0.000
170	A	172	HIS	0	-0.008	0.000	27.462	0.168	0.168	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.020	0.000	28.719	0.414	0.414	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.993	-1.015	30.449	-10.196	-10.196	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.039	-0.032	32.106	0.494	0.494	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.059	0.017	33.507	0.359	0.359	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.930	0.978	32.590	9.681	9.681	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.750	0.858	36.543	8.842	8.842	0.000	0.000	0.000	0.000
177	A	179	TYR	0	-0.011	-0.043	38.126	0.288	0.288	0.000	0.000	0.000	0.000
178	A	180	GLN	0	-0.020	-0.008	36.568	-0.031	-0.031	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.041	-0.011	39.622	0.057	0.057	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.896	-0.943	42.693	-6.749	-6.749	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.068	-0.017	38.725	0.054	0.054	0.000	0.000	0.000	0.000
182	A	184	MET	0	-0.023	0.006	38.662	-0.125	-0.125	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.007	-0.022	32.253	-0.085	-0.085	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.023	-0.008	33.470	-0.098	-0.098	0.000	0.000	0.000	0.000
185	A	187	ILE	0	0.010	0.014	27.405	0.075	0.075	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.025	0.001	29.081	0.041	0.041	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.066	0.041	25.537	-0.038	-0.038	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.020	-0.017	26.237	0.304	0.304	0.000	0.000	0.000	0.000
189	A	191	GLN	0	-0.037	-0.013	20.973	0.319	0.319	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.013	-0.001	23.359	-0.097	-0.097	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.125	-0.067	23.984	0.270	0.270	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.801	-0.889	27.498	-9.317	-9.317	0.000	0.000	0.000	0.000
193	A	195	ASP	-1	-0.925	-0.967	27.535	-10.451	-10.451	0.000	0.000	0.000	0.000
194	A	196	TRP	0	-0.109	-0.045	27.292	-0.135	-0.135	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.727	-0.853	21.577	-14.687	-14.687	0.000	0.000	0.000	0.000
196	A	198	TRP	0	-0.065	-0.046	20.888	-0.293	-0.293	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.024	0.013	27.563	0.285	0.285	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.072	-0.040	30.603	-0.178	-0.178	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.800	-0.877	33.031	-8.513	-8.513	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.041	-0.021	35.347	-0.113	-0.113	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.030	-0.008	37.962	0.179	0.179	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.016	-0.013	41.695	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.767	-0.868	44.543	-6.499	-6.499	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.800	-0.902	47.070	-6.556	-6.556	0.000	0.000	0.000	0.000
205	A	207	PRO	0	-0.002	0.007	45.642	-0.173	-0.173	0.000	0.000	0.000	0.000
206	A	208	VAL	0	-0.046	-0.032	44.796	-0.192	-0.192	0.000	0.000	0.000	0.000
207	A	209	GLN	0	-0.011	-0.016	43.388	-0.284	-0.284	0.000	0.000	0.000	0.000
208	A	210	PHE	0	0.001	0.005	40.762	-0.220	-0.220	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.939	0.972	39.858	7.084	7.084	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.906	0.948	40.233	7.099	7.099	0.000	0.000	0.000	0.000
211	A	213	ILE	0	0.068	0.043	36.287	-0.138	-0.138	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.006	0.006	34.904	-0.286	-0.286	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.075	-0.039	34.969	-0.224	-0.224	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.792	-0.866	35.519	-8.499	-8.499	0.000	0.000	0.000	0.000
215	A	217	MET	0	0.042	0.031	31.926	-0.189	-0.189	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.871	0.958	30.877	8.984	8.984	0.000	0.000	0.000	0.000
217	A	219	PHE	0	-0.027	-0.017	30.441	-0.144	-0.144	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.790	-0.864	28.225	-10.396	-10.396	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.853	-0.928	21.623	-13.254	-13.254	0.000	0.000	0.000	0.000
220	A	222	VAL	0	0.002	-0.006	22.758	-0.290	-0.290	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.046	-0.024	24.407	-0.310	-0.310	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.026	-0.006	26.707	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.782	0.864	17.844	14.331	14.331	0.000	0.000	0.000	0.000
224	A	226	TYR	0	-0.004	-0.018	17.735	-0.578	-0.578	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.010	0.033	22.807	-0.246	-0.246	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.934	-0.947	23.877	-12.221	-12.221	0.000	0.000	0.000	0.000
227	A	229	PHE	0	-0.008	-0.030	26.974	-0.049	-0.049	0.000	0.000	0.000	0.000
228	A	230	GLY	0	0.083	0.061	30.543	0.084	0.084	0.000	0.000	0.000	0.000
229	A	231	PRO	0	-0.064	-0.037	32.805	0.207	0.207	0.000	0.000	0.000	0.000
230	A	232	PHE	0	0.026	0.007	34.079	-0.114	-0.114	0.000	0.000	0.000	0.000
231	A	233	PHE	0	-0.030	-0.013	38.367	0.278	0.278	0.000	0.000	0.000	0.000
232	A	234	VAL	0	0.021	0.001	41.640	-0.098	-0.098	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.047	0.021	44.304	0.136	0.136	0.000	0.000	0.000	0.000
234	A	236	LYS	1	0.909	0.958	46.550	6.081	6.081	0.000	0.000	0.000	0.000
235	A	237	TYR	0	0.012	-0.001	46.733	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.038	-0.017	49.101	0.139	0.139	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.859	-0.928	51.675	-5.859	-5.859	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.874	-0.963	53.797	-5.654	-5.654	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.773	-0.856	56.183	-5.162	-5.162	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.039	-0.008	55.105	0.055	0.055	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.011	-0.006	52.721	0.012	0.012	0.000	0.000	0.000	0.000
242	A	244	ARG	1	0.841	0.889	55.830	5.153	5.153	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.017	-0.010	59.393	0.066	0.066	0.000	0.000	0.000	0.000
244	A	246	PHE	0	-0.030	-0.010	53.858	0.040	0.040	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.016	0.001	55.615	0.013	0.013	0.000	0.000	0.000	0.000
246	A	248	GLY	0	-0.002	-0.003	59.282	0.076	0.076	0.000	0.000	0.000	0.000
247	A	249	LEU	0	-0.062	-0.017	61.178	0.105	0.105	0.000	0.000	0.000	0.000

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