FMO DATABASE

FMODB ID: 85Z2Y

Calculation Name: 2VID-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VID

Chain ID: A

ChEMBL ID:

UniProt ID: Q2FXC3

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2357151.649638
FMO2-HF: Nuclear repulsion	2280065.293964
FMO2-HF: Total energy	-77086.355673
FMO2-MP2: Total energy	-77317.016228

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:GLU)

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

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.
-285.473	-314.529	101.625	-40.966	-31.608	0.184

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.756 / q_NPA : -0.826

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	ASN	0	-0.004	-0.010	2.551	-14.579	-10.227	1.853	-2.686	-3.520	0.015
4	A	4	VAL	0	-0.002	0.016	3.715	0.015	0.160	0.004	0.040	-0.190	0.000
5	A	5	THR	0	0.011	-0.004	7.072	-3.908	-3.908	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.919	0.958	9.926	-17.244	-17.244	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.008	0.002	13.181	0.826	0.826	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.845	0.916	11.250	-26.116	-26.116	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.766	-0.897	16.792	13.426	13.426	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.076	-0.039	18.187	0.838	0.838	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.076	-0.059	19.912	-0.613	-0.613	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.056	0.047	17.985	-0.572	-0.572	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.022	0.024	18.134	0.518	0.518	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.016	-0.002	14.187	0.262	0.262	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.021	-0.051	12.100	-1.097	-1.097	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.001	-0.021	18.047	-0.344	-0.344	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.029	0.029	20.231	-0.814	-0.814	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.035	-0.013	16.607	-0.084	-0.084	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.025	-0.024	19.961	-0.754	-0.754	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.013	0.002	21.285	0.636	0.636	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.042	0.014	22.824	-0.702	-0.702	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.853	0.910	23.950	-11.031	-11.031	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.024	0.000	22.431	0.083	0.083	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.000	0.017	19.720	0.547	0.547	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.012	0.007	16.620	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.044	0.025	19.543	-0.499	-0.499	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.021	-0.008	18.367	0.566	0.566	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.024	0.010	21.287	-0.525	-0.525	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.011	-0.013	23.016	0.537	0.537	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.027	0.007	25.168	-0.149	-0.149	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.909	0.951	28.672	-8.829	-8.829	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.044	-0.026	31.861	0.087	0.087	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.001	-0.011	28.294	-0.215	-0.215	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.011	-0.010	24.741	0.428	0.428	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.018	-0.001	21.018	-0.420	-0.420	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.017	-0.012	21.136	0.497	0.497	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.030	-0.029	18.006	0.150	0.150	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.857	0.940	21.737	-11.621	-11.621	0.000	0.000	0.000	0.000
39	A	39	HIS	1	0.759	0.853	17.976	-14.534	-14.534	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.016	-0.005	20.888	-0.093	-0.093	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.002	-0.030	23.853	-0.395	-0.395	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.909	0.954	25.521	-10.981	-10.981	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.040	-0.004	26.402	-0.357	-0.357	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.033	-0.012	25.696	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.890	0.933	31.178	-8.701	-8.701	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.027	0.005	34.311	0.174	0.174	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.012	0.020	36.418	-0.196	-0.196	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.836	-0.894	32.417	9.024	9.024	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.902	0.941	31.973	-8.659	-8.659	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.003	0.022	26.823	0.242	0.242	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.012	-0.009	26.171	-0.426	-0.426	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.013	0.013	25.116	0.615	0.615	0.000	0.000	0.000	0.000
53	A	53	HIS	1	0.877	0.946	21.354	-13.381	-13.381	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.013	0.000	22.508	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.056	0.007	21.558	0.354	0.354	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.004	-0.005	20.182	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.879	-0.925	22.653	12.062	12.062	0.000	0.000	0.000	0.000
58	A	58	LYS	1	1.001	0.979	26.410	-9.997	-9.997	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.000	0.028	27.140	-0.275	-0.275	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.003	-0.009	25.872	0.372	0.372	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.026	0.015	26.791	-0.269	-0.269	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.049	0.025	28.201	-0.235	-0.235	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.036	-0.014	29.392	0.483	0.483	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.001	-0.011	29.791	-0.446	-0.446	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.032	0.014	32.258	0.144	0.144	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.026	-0.017	29.824	0.042	0.042	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.841	0.909	33.505	-8.899	-8.899	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.937	0.982	34.202	-9.088	-9.088	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.018	0.012	29.938	0.333	0.333	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.026	-0.015	30.606	-0.336	-0.336	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.043	0.031	28.178	0.684	0.684	0.000	0.000	0.000	0.000
72	A	72	TYR	0	0.030	0.018	25.895	-0.276	-0.276	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.002	0.001	28.275	0.093	0.093	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.038	0.025	27.576	-0.082	-0.082	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.924	0.966	21.967	-12.623	-12.623	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.774	-0.865	21.650	12.404	12.404	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.725	-0.846	19.847	12.677	12.677	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.004	-0.008	21.034	0.530	0.530	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.014	-0.012	23.216	-0.684	-0.684	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.027	0.023	25.431	0.471	0.471	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.034	-0.021	26.865	-0.385	-0.385	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.007	0.000	29.306	0.032	0.032	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.013	-0.006	30.411	-0.090	-0.090	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.832	-0.940	33.123	8.155	8.155	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.814	-0.859	34.804	8.984	8.984	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.896	0.959	35.839	-7.677	-7.677	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.002	-0.005	34.283	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.051	-0.033	35.441	-0.307	-0.307	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.925	-0.962	34.402	8.799	8.799	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.857	0.925	33.923	-8.340	-8.340	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.075	0.053	31.461	0.151	0.151	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.014	-0.023	29.402	-0.363	-0.363	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.857	0.912	30.671	-10.306	-10.306	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.013	0.017	33.670	-0.273	-0.273	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.005	-0.019	34.819	0.183	0.183	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.016	0.024	34.848	0.290	0.290	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.072	0.027	27.659	0.249	0.249	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.021	-0.042	30.365	0.622	0.622	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.857	-0.896	30.669	9.496	9.496	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.056	-0.034	29.247	0.181	0.181	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.020	0.003	25.426	0.491	0.491	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.028	0.019	22.086	-0.188	-0.188	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.016	-0.005	22.785	0.662	0.662	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.001	0.013	16.913	0.213	0.213	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.876	0.944	20.510	-15.889	-15.889	0.000	0.000	0.000	0.000
106	A	106	TYR	0	0.004	-0.011	20.099	0.688	0.688	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.000	0.002	17.275	-0.301	-0.301	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.026	-0.021	19.421	-0.645	-0.645	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.006	0.001	19.310	-0.753	-0.753	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.052	-0.023	14.151	0.898	0.898	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.811	0.889	14.231	-23.338	-23.338	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.032	0.013	11.984	1.877	1.877	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.005	0.008	9.694	-1.444	-1.444	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.817	-0.886	8.796	27.683	27.683	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.818	0.865	1.672	-138.233	-151.866	34.025	-12.393	-8.000	0.142
116	A	116	ILE	0	-0.040	-0.013	6.242	-6.324	-6.324	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.839	0.909	6.035	-20.943	-20.943	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.006	0.007	7.898	-4.532	-4.532	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.015	0.000	9.839	0.927	0.927	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.033	-0.008	12.460	-1.425	-1.425	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.062	-0.032	14.730	0.545	0.545	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.044	0.039	11.944	-1.206	-1.206	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.040	0.018	12.719	-0.556	-0.556	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.007	-0.022	17.190	-0.274	-0.274	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.048	0.014	17.307	-0.760	-0.760	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.769	0.912	18.918	-15.467	-15.467	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.021	0.013	24.073	-0.528	-0.528	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.875	0.947	23.866	-11.749	-11.749	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.028	0.025	21.735	0.383	0.383	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.013	-0.007	16.797	0.105	0.105	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.003	0.022	15.292	0.421	0.421	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.006	-0.011	11.223	-0.658	-0.658	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.783	-0.873	8.074	29.453	29.453	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.038	-0.016	5.973	2.705	2.705	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.040	-0.036	1.567	-23.981	-35.912	22.793	-7.720	-3.142	0.066
136	A	136	GLY	0	0.070	0.030	2.538	0.199	3.018	5.440	-4.351	-3.908	0.015
137	A	137	PRO	0	-0.023	0.004	2.854	-10.899	-10.922	0.445	1.306	-1.729	0.008
138	A	138	VAL	0	-0.008	-0.012	5.778	-3.158	-3.158	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.035	-0.013	6.862	0.302	0.302	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.029	0.005	9.549	-1.938	-1.938	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.047	-0.035	12.919	0.724	0.724	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.851	-0.912	15.693	13.502	13.502	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.010	-0.003	18.840	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.091	-0.078	20.712	0.236	0.236	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.035	-0.005	15.304	0.080	0.080	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.027	-0.014	12.047	0.027	0.027	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.026	0.015	9.350	-0.121	-0.121	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.049	0.016	6.499	0.624	0.624	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.057	0.031	1.819	-10.056	-14.487	13.111	-5.835	-2.845	0.019
150	A	150	ALA	0	0.022	0.005	1.917	8.428	4.223	12.181	-4.015	-3.961	-0.040
151	A	151	HIS	0	-0.018	-0.001	3.622	-3.376	-2.987	0.001	-0.073	-0.317	0.000
152	A	152	THR	0	-0.027	-0.018	5.578	1.370	1.370	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.764	-0.859	9.193	18.523	18.523	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.040	0.016	12.562	0.056	0.056	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.026	0.035	16.003	-0.440	-0.440	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.014	-0.015	11.908	0.061	0.061	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.000	0.006	14.693	0.163	0.163	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.050	0.024	17.118	-0.502	-0.502	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.023	-0.038	13.597	-0.055	-0.055	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.027	0.008	15.043	-0.060	-0.060	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.001	-0.001	10.244	1.466	1.466	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.036	-0.015	11.572	-1.994	-1.994	0.000	0.000	0.000	0.000
163	A	163	ASN	0	0.062	0.014	10.755	3.332	3.332	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.043	0.012	10.509	-0.366	-0.366	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.057	-0.020	11.460	-0.462	-0.462	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.007	-0.017	13.263	-0.121	-0.121	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.780	-0.860	14.591	16.228	16.228	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.018	-0.010	15.462	1.465	1.465	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.000	-0.008	12.902	-1.111	-1.111	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.021	-0.005	15.507	-0.729	-0.729	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.049	-0.001	15.930	0.366	0.366	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.003	-0.003	10.510	-0.927	-0.927	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.053	-0.022	14.139	-1.167	-1.167	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.009	0.013	13.758	-0.923	-0.923	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.010	-0.002	9.247	0.822	0.822	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.764	-0.837	9.149	18.403	18.403	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.005	-0.011	10.477	0.418	0.418	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.809	0.902	9.250	-18.909	-18.909	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.035	0.007	8.605	-0.204	-0.204	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.883	-0.923	6.283	20.444	20.444	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.807	-0.904	4.051	23.853	24.590	-0.001	-0.303	-0.434	-0.001
182	A	182	ASN	0	-0.012	-0.020	1.831	-7.764	-11.151	11.769	-5.008	-3.374	-0.040
183	A	183	ARG	1	0.806	0.921	3.453	-21.949	-21.868	0.005	0.074	-0.160	0.000
184	A	184	ASN	0	-0.036	-0.021	4.999	3.735	3.766	-0.001	-0.002	-0.028	0.000
185	A	185	ALA	0	-0.001	-0.002	6.989	-1.902	-1.902	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.025	-0.039	8.367	1.045	1.045	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.010	-0.021	11.707	-0.204	-0.204	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.028	-0.003	14.063	-0.371	-0.371	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.023	0.011	16.656	0.800	0.800	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.001	-0.003	18.248	-1.054	-1.054	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.064	0.025	21.361	-0.213	-0.213	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.037	0.002	24.107	-0.073	-0.073	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.839	-0.901	27.546	9.751	9.751	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.003	0.004	22.653	-0.205	-0.205	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.892	0.949	22.292	-14.233	-14.233	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.899	0.965	26.736	-9.794	-9.794	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.034	0.017	28.046	-0.196	-0.196	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.005	-0.015	24.283	-0.158	-0.158	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.001	0.005	28.678	-0.199	-0.199	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.892	-0.947	31.247	9.020	9.020	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.042	-0.035	31.340	-0.526	-0.526	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.011	0.012	28.128	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.811	-0.875	31.990	8.450	8.450	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.781	0.881	34.461	-9.179	-9.179	0.000	0.000	0.000	0.000

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