FMO DATABASE

FMODB ID: 947Y2

Calculation Name: 1VAV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VAV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I4H0

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2812779.071109
FMO2-HF: Nuclear repulsion	2726294.907514
FMO2-HF: Total energy	-86484.163596
FMO2-MP2: Total energy	-86741.868297

3D Structure Molmil

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-18.888	-9.206	5.267	-4.845	-10.104	-0.02

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / 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	4	LEU	0	-0.024	-0.023	3.100	-2.126	0.101	0.065	-0.827	-1.465	0.003
4	A	5	SER	0	-0.004	-0.020	5.608	0.068	0.068	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.034	-0.018	8.041	0.000	0.000	0.000	0.000	0.000	0.000
6	A	7	TRP	0	0.032	0.028	5.321	0.032	0.032	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.045	0.013	9.456	0.089	0.089	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.044	0.012	9.891	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.036	-0.001	12.138	0.011	0.011	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.002	0.003	14.269	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.020	0.007	16.297	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.096	0.064	19.344	0.003	0.003	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.009	0.012	21.258	0.003	0.003	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.954	1.000	23.957	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.030	-0.017	24.940	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.018	-0.006	20.210	0.007	0.007	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.006	0.012	18.595	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.002	-0.008	15.833	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.049	-0.008	13.593	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.026	-0.020	14.052	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.083	0.014	11.032	0.031	0.031	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.012	0.007	12.133	0.062	0.062	0.000	0.000	0.000	0.000
23	A	24	GLN	0	0.003	0.015	14.116	0.037	0.037	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.009	0.005	7.749	0.044	0.044	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.027	-0.037	8.883	0.279	0.279	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.869	0.967	11.036	-0.187	-0.187	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.892	-0.966	9.662	1.283	1.283	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.031	0.012	11.461	-0.112	-0.112	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.882	0.924	9.333	-0.707	-0.707	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.026	-0.022	12.510	-0.071	-0.071	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.858	-0.937	13.500	0.216	0.216	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.046	-0.049	14.277	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.024	0.017	5.900	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.004	0.007	9.018	0.094	0.094	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.957	1.008	3.100	-8.646	-7.309	0.104	-0.561	-0.879	0.005
36	A	37	THR	0	-0.062	-0.052	5.696	-0.416	-0.416	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.044	0.017	6.307	0.298	0.298	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.801	-0.873	6.983	-0.116	-0.116	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.032	0.011	3.002	-0.983	-0.603	0.128	-0.178	-0.330	0.000
40	A	41	ILE	0	-0.047	-0.002	2.113	-0.117	0.474	2.333	-0.643	-2.282	0.000
41	A	42	ARG	1	0.899	0.951	4.719	-0.605	-0.538	-0.001	-0.008	-0.059	0.000
42	A	43	PHE	0	0.021	0.002	5.960	0.137	0.137	0.000	0.000	0.000	0.000
43	A	44	TRP	0	-0.013	-0.024	10.703	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.047	-0.015	14.498	0.019	0.019	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.061	0.043	17.297	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.053	-0.007	20.913	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.015	0.001	23.122	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.011	0.002	22.035	0.007	0.007	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.112	-0.075	22.669	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	HIS	0	0.057	0.021	22.019	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.019	-0.012	20.036	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.986	0.965	23.012	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.013	0.017	25.190	0.004	0.004	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.040	-0.021	23.249	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.843	-0.915	25.192	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.025	-0.012	22.438	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.054	0.011	20.401	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.825	0.890	16.091	0.033	0.033	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.025	0.003	12.637	0.027	0.027	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.845	-0.895	11.466	-0.162	-0.162	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.024	0.023	5.615	0.062	0.062	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.812	0.884	10.127	0.039	0.039	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.714	-0.824	11.285	-0.231	-0.231	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.051	-0.040	11.991	0.028	0.028	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.029	0.018	12.901	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.070	0.039	13.099	0.014	0.014	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.045	-0.029	14.121	0.035	0.035	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.008	-0.016	14.908	0.017	0.017	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.920	0.968	15.924	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.013	0.005	16.662	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.031	-0.012	14.224	0.021	0.021	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.012	-0.004	16.647	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	74	TRP	0	-0.025	-0.027	14.765	0.018	0.018	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.919	0.984	19.875	0.068	0.068	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.092	0.038	20.663	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.001	0.022	21.713	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.852	0.918	21.410	0.085	0.085	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.039	-0.012	18.675	0.004	0.004	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.806	-0.894	18.561	-0.166	-0.166	0.000	0.000	0.000	0.000
80	A	81	ASN	0	-0.019	-0.028	15.335	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	82	TRP	0	0.034	0.005	12.602	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.009	0.010	7.799	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.823	-0.894	8.117	-0.464	-0.464	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.023	0.003	6.571	-0.276	-0.276	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.020	0.001	6.320	0.261	0.261	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.041	-0.012	6.386	-0.204	-0.204	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.801	0.907	8.669	0.207	0.207	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.000	-0.002	11.439	0.010	0.010	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.765	-0.871	11.994	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.014	-0.007	15.565	0.020	0.020	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.001	0.005	17.298	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.021	0.009	19.752	0.009	0.009	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.053	0.004	22.785	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.119	-0.096	25.049	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.862	0.944	22.731	0.053	0.053	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.911	0.951	20.873	0.079	0.079	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.068	-0.007	14.707	0.021	0.021	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.028	-0.007	15.918	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.045	0.017	11.965	0.010	0.010	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.062	0.036	11.320	-0.078	-0.078	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.080	-0.058	13.136	0.059	0.059	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.046	0.058	14.245	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	104	HIS	0	-0.086	-0.071	16.706	0.022	0.022	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.073	0.043	18.974	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.796	-0.896	21.651	-0.065	-0.065	0.000	0.000	0.000	0.000
106	A	107	GLY	0	-0.008	-0.002	22.975	0.008	0.008	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.086	-0.055	25.654	0.006	0.006	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.076	-0.043	27.881	0.007	0.007	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.006	0.012	28.590	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.006	0.010	30.950	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.084	-0.050	28.239	0.006	0.006	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.018	0.019	24.118	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.002	-0.010	24.193	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.041	-0.020	20.053	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.037	0.027	20.631	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.034	-0.002	18.457	0.004	0.004	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.873	0.955	18.037	0.097	0.097	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.020	0.018	13.837	0.015	0.015	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.051	-0.037	16.692	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.037	0.027	16.183	0.004	0.004	0.000	0.000	0.000	0.000
121	A	122	GLN	0	0.035	0.000	18.260	0.013	0.013	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.019	0.017	20.960	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.823	0.897	22.625	0.102	0.102	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.006	-0.005	26.267	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.834	-0.918	24.996	-0.059	-0.059	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.009	-0.011	23.244	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.015	0.005	20.238	0.007	0.007	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.850	0.950	21.080	0.097	0.097	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.001	-0.014	16.204	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.068	-0.051	19.325	0.010	0.010	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.050	0.038	20.025	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.062	-0.035	21.151	0.016	0.016	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.062	0.021	22.192	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.838	0.920	24.296	0.095	0.095	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.800	-0.876	26.456	-0.096	-0.096	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.911	0.958	29.017	0.060	0.060	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.014	0.008	27.312	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.812	-0.904	28.419	-0.054	-0.054	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.821	-0.879	30.090	-0.065	-0.065	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.044	0.022	30.321	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.029	-0.017	29.949	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.046	-0.024	25.033	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.844	0.905	27.403	0.088	0.088	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.019	-0.012	25.509	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	146	TYR	0	0.044	0.031	24.356	0.007	0.007	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.022	-0.021	23.424	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.017	0.029	19.192	0.004	0.004	0.000	0.000	0.000	0.000
148	A	149	MET	0	0.012	0.018	19.136	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.798	-0.903	21.434	-0.110	-0.110	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.009	0.004	22.217	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.027	-0.002	16.344	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.037	0.034	19.628	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.002	-0.010	17.660	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.039	-0.017	15.355	0.011	0.011	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.037	-0.020	15.021	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	PRO	0	-0.014	-0.017	11.564	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.035	-0.016	11.902	0.034	0.034	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.054	0.021	10.915	-0.055	-0.055	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.025	-0.042	10.165	0.050	0.050	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.866	0.930	11.339	0.283	0.283	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.033	-0.018	12.870	0.056	0.056	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.033	0.007	13.837	-0.041	-0.041	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.044	-0.010	16.292	0.022	0.022	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.049	0.047	19.262	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.963	0.978	21.296	0.124	0.124	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.019	-0.027	23.176	0.009	0.009	0.000	0.000	0.000	0.000
167	A	168	GLY	0	-0.004	-0.020	24.227	0.009	0.009	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.027	0.005	22.976	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.010	-0.007	19.868	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.020	-0.014	18.794	0.011	0.011	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.039	-0.027	17.351	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.036	-0.017	16.546	0.015	0.015	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.042	-0.003	15.540	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	175	ASN	0	0.002	-0.003	15.233	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.016	0.015	16.649	0.018	0.018	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.061	-0.021	18.338	0.021	0.021	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.015	-0.020	20.190	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.019	0.006	21.753	0.016	0.016	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.878	-0.929	22.331	-0.187	-0.187	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.020	-0.023	24.399	0.010	0.010	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.039	-0.001	25.355	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.046	-0.023	22.755	0.004	0.004	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.810	-0.908	27.231	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.047	-0.002	29.200	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	GLN	0	-0.027	-0.020	30.665	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.012	-0.038	24.116	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.029	-0.001	25.760	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.063	-0.039	27.026	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	GLN	0	-0.028	-0.012	24.924	0.008	0.008	0.000	0.000	0.000	0.000
190	A	191	GLY	0	-0.023	-0.003	22.737	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.024	-0.022	18.992	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.028	-0.005	15.182	0.006	0.006	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.030	0.019	11.190	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.819	0.893	11.825	0.143	0.143	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.041	0.020	8.115	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.031	0.028	9.296	0.050	0.050	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.013	-0.012	10.187	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	199	TYR	0	0.035	0.015	13.489	0.041	0.041	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.017	0.015	16.862	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	201	GLN	0	-0.045	-0.037	19.739	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.789	-0.886	23.043	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.039	-0.030	23.902	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.927	0.985	26.304	0.033	0.033	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.074	0.038	27.760	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	206	PRO	0	-0.026	-0.007	27.762	0.005	0.005	0.000	0.000	0.000	0.000
206	A	207	SER	0	0.039	0.011	24.301	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.007	-0.005	23.798	0.006	0.006	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.834	-0.889	23.436	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.049	0.008	20.292	0.008	0.008	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.048	-0.009	17.083	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.903	0.936	13.852	0.016	0.016	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.006	0.009	10.696	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.001	-0.010	6.963	0.101	0.101	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.027	-0.013	3.979	-0.109	0.038	0.000	-0.020	-0.126	0.000
215	A	216	SER	0	0.036	0.009	3.573	-0.952	-0.332	0.015	-0.252	-0.383	-0.002
216	A	217	GLU	-1	-0.882	-0.921	2.596	-2.607	-1.696	0.449	-0.487	-0.873	-0.002
217	A	218	LEU	0	-0.008	-0.011	2.411	-1.014	0.255	1.241	-0.521	-1.989	-0.003
218	A	219	ARG	1	0.789	0.869	2.555	-2.785	-0.687	0.934	-1.346	-1.686	-0.021
219	A	220	VAL	0	0.026	0.017	5.280	0.154	0.189	-0.001	-0.002	-0.032	0.000
220	A	221	SER	0	-0.088	-0.032	8.302	0.039	0.039	0.000	0.000	0.000	0.000
221	A	222	HIS	0	0.051	0.014	11.497	0.025	0.025	0.000	0.000	0.000	0.000
222	A	223	GLN	0	0.008	0.027	13.549	0.054	0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)