FMO DATABASE

FMODB ID: LZGL9

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	OptH
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	-2811531.038539
FMO2-HF: Nuclear repulsion	2725048.001915
FMO2-HF: Total energy	-86483.036624
FMO2-MP2: Total energy	-86740.924476

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.
-14.893	-6.328	5.419	-4.5	-9.487	-0.022

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 : -0.010 / q_NPA : -0.010

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	-0.007	-0.016	3.094	-2.277	0.088	0.116	-0.906	-1.576	0.003
4	A	5	SER	0	-0.004	-0.006	5.502	0.137	0.137	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.038	-0.022	7.980	0.028	0.028	0.000	0.000	0.000	0.000
6	A	7	TRP	0	-0.004	0.011	4.868	0.088	0.088	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.026	0.001	9.387	0.071	0.071	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.062	0.010	9.747	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.028	0.010	12.064	0.019	0.019	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.019	-0.002	14.172	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.022	0.005	16.236	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.117	0.077	19.295	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.004	0.007	21.186	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.946	0.988	23.883	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.018	-0.022	24.941	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.014	-0.004	20.130	0.006	0.006	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.005	0.014	18.730	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.037	-0.026	15.776	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.037	-0.012	13.491	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.015	-0.007	13.955	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.121	0.054	10.862	0.041	0.041	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.003	-0.006	12.014	0.057	0.057	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.034	-0.021	13.989	0.040	0.040	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.008	0.007	7.731	0.045	0.045	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.051	-0.054	8.462	0.238	0.238	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.887	0.980	10.908	-0.155	-0.155	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.912	-0.970	10.199	0.932	0.932	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.030	-0.003	11.174	-0.094	-0.094	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.917	0.946	9.583	-0.563	-0.563	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.035	-0.010	12.360	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.841	-0.935	13.392	0.185	0.185	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.041	-0.050	14.203	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	34	PHE	0	0.006	0.006	5.813	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	35	GLN	0	0.000	0.001	8.929	0.100	0.100	0.000	0.000	0.000	0.000
35	A	36	ARG	1	1.014	1.033	4.226	-4.935	-4.543	0.000	-0.107	-0.285	0.000
36	A	37	THR	0	-0.066	-0.053	5.602	-0.342	-0.342	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.034	0.009	6.191	0.259	0.259	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.791	-0.877	6.914	-0.141	-0.141	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.022	0.010	2.888	-0.944	-0.553	0.166	-0.203	-0.354	0.000
40	A	41	ILE	0	-0.039	-0.003	2.125	-0.217	0.282	2.567	-0.678	-2.388	0.000
41	A	42	ARG	1	0.914	0.972	4.697	-0.518	-0.444	-0.001	-0.011	-0.062	0.000
42	A	43	PHE	0	0.022	-0.001	6.194	0.109	0.109	0.000	0.000	0.000	0.000
43	A	44	TRP	0	-0.007	-0.020	10.606	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.055	-0.024	14.402	0.015	0.015	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.056	0.039	17.203	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.059	-0.002	20.819	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.024	-0.007	23.043	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.023	0.000	21.952	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.094	-0.054	22.563	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	HIS	0	0.053	0.019	21.980	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.012	-0.012	20.011	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.992	0.966	22.968	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.002	0.015	25.133	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.011	0.018	23.176	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.828	-0.908	25.174	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.065	-0.026	22.359	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.047	0.009	20.390	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.868	0.916	15.818	0.042	0.042	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.019	0.006	12.766	0.024	0.024	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.858	-0.922	11.436	-0.160	-0.160	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.015	0.016	5.587	0.060	0.060	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.806	0.896	10.093	0.069	0.069	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.710	-0.823	11.252	-0.244	-0.244	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.022	-0.028	11.945	0.045	0.045	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.009	0.010	12.871	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.065	0.035	13.011	0.010	0.010	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.047	-0.029	14.039	0.032	0.032	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.038	0.002	14.895	0.018	0.018	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.875	0.954	15.832	0.015	0.015	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.005	0.002	16.619	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.020	-0.012	14.204	0.023	0.023	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.052	0.021	16.624	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	74	TRP	0	-0.020	-0.019	14.864	0.020	0.020	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.948	0.988	19.877	0.071	0.071	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.084	0.036	20.678	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.003	0.022	21.739	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.838	0.918	21.408	0.089	0.089	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.030	-0.016	18.744	0.004	0.004	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.835	-0.897	18.292	-0.160	-0.160	0.000	0.000	0.000	0.000
80	A	81	ASN	0	-0.032	-0.063	15.375	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	82	TRP	0	0.034	0.012	12.529	0.009	0.009	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.010	0.006	7.830	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.893	-0.956	8.172	-0.461	-0.461	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.020	0.003	6.642	-0.242	-0.242	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.015	-0.004	6.455	0.202	0.202	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.046	-0.017	6.497	-0.143	-0.143	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.825	0.929	8.752	0.175	0.175	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.002	-0.003	11.463	0.008	0.008	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.788	-0.898	11.978	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.016	-0.009	15.560	0.016	0.016	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.006	0.004	17.275	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.028	0.008	19.622	0.008	0.008	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.063	0.022	22.749	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.080	-0.038	24.906	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.852	0.934	22.753	0.046	0.046	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.939	0.975	20.930	0.073	0.073	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.051	-0.006	14.812	0.018	0.018	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.019	0.004	15.766	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.050	0.012	11.958	0.007	0.007	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.046	0.022	11.337	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.081	-0.067	13.158	0.053	0.053	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.037	0.059	14.231	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	104	HIS	0	-0.095	-0.073	16.698	0.021	0.021	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.049	0.031	18.950	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.839	-0.938	21.691	-0.070	-0.070	0.000	0.000	0.000	0.000
106	A	107	GLY	0	-0.002	0.003	22.944	0.008	0.008	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.102	-0.041	25.637	0.006	0.006	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.083	-0.051	27.855	0.009	0.009	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.021	-0.011	28.740	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.011	0.019	30.928	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.080	-0.043	28.347	0.005	0.005	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.033	0.031	24.023	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.001	-0.011	24.147	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.045	-0.022	20.263	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.060	0.036	20.292	0.008	0.008	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.009	-0.015	18.743	0.005	0.005	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.916	0.976	18.020	0.090	0.090	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.028	0.020	13.853	0.014	0.014	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.044	-0.039	16.723	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.034	0.030	16.224	0.004	0.004	0.000	0.000	0.000	0.000
121	A	122	GLN	0	0.033	0.001	18.300	0.010	0.010	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.028	0.023	21.073	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.833	0.913	22.660	0.089	0.089	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.003	-0.002	26.309	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.824	-0.918	25.038	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.027	-0.014	23.320	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.017	0.005	20.298	0.005	0.005	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.846	0.942	21.159	0.086	0.086	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.001	-0.011	16.309	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.060	-0.043	19.400	0.006	0.006	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.051	0.038	20.085	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.073	-0.040	21.220	0.014	0.014	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.074	0.029	22.347	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.813	0.906	24.299	0.092	0.092	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.895	-0.948	26.458	-0.089	-0.089	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.927	0.978	29.024	0.056	0.056	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.008	0.005	27.384	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.815	-0.910	28.408	-0.053	-0.053	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.855	-0.905	29.978	-0.062	-0.062	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.045	0.008	30.299	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.035	-0.019	29.929	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.053	-0.029	25.488	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.951	0.976	27.382	0.079	0.079	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.007	-0.009	25.578	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	146	TYR	0	0.034	0.031	24.377	0.007	0.007	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.030	-0.026	23.506	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.014	0.028	19.129	0.004	0.004	0.000	0.000	0.000	0.000
148	A	149	MET	0	0.011	0.018	19.068	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.810	-0.904	21.528	-0.097	-0.097	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.006	-0.010	22.322	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.039	-0.011	16.465	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.027	0.030	19.697	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.003	-0.010	17.698	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.038	-0.017	15.395	0.009	0.009	0.000	0.000	0.000	0.000
155	A	156	GLN	0	0.000	0.002	15.086	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	PRO	0	-0.038	-0.029	11.710	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.037	-0.018	12.012	0.025	0.025	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.055	0.026	10.952	-0.047	-0.047	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.020	-0.035	10.280	0.044	0.044	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.934	0.977	11.392	0.248	0.248	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.034	-0.017	12.913	0.050	0.050	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.038	0.006	13.875	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.041	-0.006	16.333	0.021	0.021	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.050	0.046	19.306	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	166	ARG	1	1.012	1.003	21.348	0.120	0.120	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.034	-0.035	23.224	0.007	0.007	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.008	-0.011	24.270	0.009	0.009	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.010	0.006	22.659	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.017	-0.006	19.696	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.047	0.021	18.991	0.011	0.011	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.022	-0.020	17.400	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.035	-0.022	16.768	0.014	0.014	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.047	0.002	15.520	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	175	ASN	0	0.011	-0.003	15.309	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.004	0.008	16.734	0.016	0.016	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.061	-0.024	18.438	0.017	0.017	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.014	-0.025	20.268	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.020	0.010	21.796	0.014	0.014	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.942	-0.979	22.373	-0.160	-0.160	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.000	-0.005	24.445	0.008	0.008	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.040	-0.001	25.392	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.044	-0.029	22.806	0.004	0.004	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.785	-0.897	27.257	-0.063	-0.063	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.026	-0.005	29.217	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	GLN	0	-0.033	-0.021	30.679	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.002	-0.030	24.092	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.025	-0.002	25.769	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.071	-0.041	27.039	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	GLN	0	-0.023	0.006	24.937	0.006	0.006	0.000	0.000	0.000	0.000
190	A	191	GLY	0	-0.024	-0.007	22.731	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.018	-0.020	18.970	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.027	-0.002	15.345	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.024	0.018	11.149	0.003	0.003	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.835	0.914	11.772	0.142	0.142	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.046	0.023	8.050	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.025	0.028	9.244	0.034	0.034	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.018	-0.011	10.136	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.026	-0.036	13.439	0.029	0.029	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.015	0.009	16.811	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	201	GLN	0	-0.085	-0.052	19.692	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.822	-0.947	23.009	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.031	-0.018	23.840	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.951	0.998	26.235	0.031	0.031	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.076	0.036	27.697	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	PRO	0	-0.023	-0.007	27.560	0.004	0.004	0.000	0.000	0.000	0.000
206	A	207	SER	0	0.049	0.013	24.284	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	SER	0	-0.007	-0.004	23.728	0.005	0.005	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.845	-0.900	23.365	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.043	0.007	20.217	0.006	0.006	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.049	-0.007	17.037	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.896	0.924	13.505	0.012	0.012	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.001	0.008	10.720	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.006	0.001	6.938	0.087	0.087	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.025	-0.011	3.965	-0.124	0.026	0.000	-0.020	-0.130	0.000
215	A	216	SER	0	0.044	0.011	3.593	-0.805	-0.225	0.015	-0.228	-0.368	-0.001
216	A	217	GLU	-1	-0.881	-0.923	2.693	-2.279	-1.442	0.300	-0.375	-0.762	-0.002
217	A	218	LEU	0	-0.009	-0.010	2.271	-0.931	0.194	1.512	-0.677	-1.961	-0.003
218	A	219	ARG	1	0.816	0.902	2.612	-2.845	-0.727	0.745	-1.293	-1.570	-0.019
219	A	220	VAL	0	0.031	0.018	5.348	0.158	0.192	-0.001	-0.002	-0.031	0.000
220	A	221	SER	0	-0.082	-0.031	8.342	0.035	0.035	0.000	0.000	0.000	0.000
221	A	222	HIS	0	0.046	0.025	11.550	0.028	0.028	0.000	0.000	0.000	0.000
222	A	223	GLN	0	0.018	0.031	13.579	0.058	0.058	0.000	0.000	0.000	0.000

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