FMO DATABASE

FMODB ID: MVZRZ

Calculation Name: 2A22-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A22

Chain ID: A

ChEMBL ID:

UniProt ID: Q5CYJ7

Base Structure: X-ray

Registration Date: 2023-06-26

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2183768.282319
FMO2-HF: Nuclear repulsion	2108172.281207
FMO2-HF: Total energy	-75596.001111
FMO2-MP2: Total energy	-75815.221858

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
40.34	42.983	0.004	-1.451	-1.196	0.007

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.862 / q_NPA : -0.926

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	6	GLY	0	-0.018	-0.017	3.905	-6.110	-3.416	0.005	-1.441	-1.258	0.007
4	A	7	ASP	-1	-0.840	-0.894	5.027	28.988	28.937	-0.001	-0.010	0.062	0.000
5	A	8	LEU	0	-0.055	-0.041	7.725	-0.742	-0.742	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.018	0.007	10.506	-0.471	-0.471	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.003	0.013	13.393	-0.632	-0.632	0.000	0.000	0.000	0.000
8	A	11	LEU	0	-0.004	-0.005	16.403	-0.396	-0.396	0.000	0.000	0.000	0.000
9	A	12	ILE	0	0.040	0.000	19.663	-0.290	-0.290	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.088	0.034	22.515	0.040	0.040	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.720	-0.870	25.808	9.568	9.568	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.011	0.026	25.376	-0.150	-0.150	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.856	0.915	29.626	-9.075	-9.075	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.005	0.052	29.578	-0.290	-0.290	0.000	0.000	0.000	0.000
15	A	18	PRO	0	-0.004	-0.025	33.240	0.070	0.070	0.000	0.000	0.000	0.000
16	A	19	TYR	0	-0.072	-0.054	35.987	-0.194	-0.194	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.007	0.007	36.333	-0.227	-0.227	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.019	-0.003	33.273	0.052	0.052	0.000	0.000	0.000	0.000
19	A	22	LYS	1	0.819	0.866	34.533	-8.774	-8.774	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.781	-0.853	30.142	9.126	9.126	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.026	0.011	24.119	-0.054	-0.054	0.000	0.000	0.000	0.000
22	A	25	PRO	0	0.009	0.007	27.306	-0.098	-0.098	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.038	0.017	26.687	0.432	0.432	0.000	0.000	0.000	0.000
24	A	27	ASN	0	-0.023	-0.013	26.374	0.328	0.328	0.000	0.000	0.000	0.000
25	A	28	PHE	0	0.006	-0.008	23.175	0.312	0.312	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.894	0.946	21.941	-11.826	-11.826	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.827	-0.919	19.514	13.567	13.567	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.064	-0.022	17.981	0.893	0.893	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.008	-0.013	17.213	0.851	0.851	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.009	0.003	17.216	0.070	0.070	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.044	-0.001	12.815	1.239	1.239	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.861	-0.949	10.370	23.139	23.139	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.892	0.943	7.546	-32.573	-32.573	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.001	0.020	8.561	1.184	1.184	0.000	0.000	0.000	0.000
35	A	38	ASN	0	0.005	-0.001	5.557	-1.862	-1.862	0.000	0.000	0.000	0.000
36	A	39	TYR	0	0.002	-0.002	8.412	-1.415	-1.415	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.004	0.007	11.914	-0.111	-0.111	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.018	-0.005	15.703	-0.347	-0.347	0.000	0.000	0.000	0.000
39	A	42	CYS	0	-0.040	-0.009	18.468	-0.473	-0.473	0.000	0.000	0.000	0.000
40	A	43	THR	0	0.032	0.000	21.745	-0.129	-0.129	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.083	0.047	24.939	-0.427	-0.427	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.136	-0.094	27.120	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.015	0.003	25.483	0.027	0.027	0.000	0.000	0.000	0.000
44	A	47	CYS	0	-0.087	-0.033	28.525	-0.075	-0.075	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.029	0.027	30.554	-0.242	-0.242	0.000	0.000	0.000	0.000
46	A	49	GLN	0	0.041	-0.003	27.920	0.210	0.210	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.909	-0.946	27.804	10.099	10.099	0.000	0.000	0.000	0.000
48	A	51	TYR	0	0.012	-0.019	26.064	0.525	0.525	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.002	0.010	24.499	0.513	0.513	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.872	-0.929	23.155	11.018	11.018	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.029	0.005	21.128	0.535	0.535	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.019	-0.008	20.297	0.698	0.698	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.755	0.852	18.599	-12.640	-12.640	0.000	0.000	0.000	0.000
54	A	57	ASN	0	-0.068	-0.040	18.073	0.668	0.668	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.031	0.005	14.652	0.562	0.562	0.000	0.000	0.000	0.000
56	A	59	THR	0	-0.015	-0.019	10.590	1.260	1.260	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.920	0.970	10.816	-21.115	-21.115	0.000	0.000	0.000	0.000
58	A	61	ASN	0	-0.056	-0.031	9.009	-1.636	-1.636	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.035	0.027	13.132	0.107	0.107	0.000	0.000	0.000	0.000
60	A	63	TYR	0	0.001	-0.002	14.317	-0.376	-0.376	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.005	-0.009	19.065	0.105	0.105	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.046	0.001	22.615	-0.122	-0.122	0.000	0.000	0.000	0.000
63	A	66	SER	0	0.003	0.000	25.681	-0.056	-0.056	0.000	0.000	0.000	0.000
64	A	67	GLY	0	-0.011	-0.037	29.325	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.874	-0.933	31.327	8.265	8.265	0.000	0.000	0.000	0.000
66	A	69	LEU	0	0.023	0.004	34.089	-0.251	-0.251	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.754	-0.859	29.745	9.770	9.770	0.000	0.000	0.000	0.000
68	A	71	SER	0	-0.036	-0.024	32.965	-0.118	-0.118	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.029	-0.009	34.278	-0.206	-0.206	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.045	-0.009	28.432	0.130	0.130	0.000	0.000	0.000	0.000
71	A	74	PHE	0	-0.017	0.003	28.775	-0.229	-0.229	0.000	0.000	0.000	0.000
72	A	75	ASN	0	-0.010	-0.020	23.744	0.556	0.556	0.000	0.000	0.000	0.000
73	A	76	PRO	0	-0.010	-0.008	22.893	-0.185	-0.185	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.806	-0.878	20.908	13.078	13.078	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.004	0.008	22.712	-0.407	-0.407	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.888	-0.957	24.818	10.510	10.510	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.078	-0.039	25.675	-0.420	-0.420	0.000	0.000	0.000	0.000
78	A	81	ASN	0	-0.082	-0.046	27.541	-0.493	-0.493	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.063	0.034	28.940	-0.315	-0.315	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.049	-0.016	29.763	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	84	PHE	0	0.049	0.017	24.015	0.405	0.405	0.000	0.000	0.000	0.000
82	A	85	PRO	0	-0.013	0.004	24.220	-0.357	-0.357	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.839	-0.914	27.404	8.937	8.937	0.000	0.000	0.000	0.000
84	A	87	TYR	0	-0.033	-0.042	25.545	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.003	-0.001	19.647	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.028	-0.021	20.147	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	90	VAL	0	-0.023	-0.005	14.291	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	91	GLN	0	-0.054	-0.021	12.831	-0.955	-0.955	0.000	0.000	0.000	0.000
89	A	92	ILE	0	-0.022	-0.015	10.335	0.669	0.669	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.058	0.036	9.322	-0.437	-0.437	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.944	-0.979	10.213	20.928	20.928	0.000	0.000	0.000	0.000
92	A	95	PHE	0	-0.049	-0.013	13.518	-1.396	-1.396	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.904	0.968	15.153	-11.815	-11.815	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.009	-0.007	15.228	-0.760	-0.760	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.020	0.003	18.525	-0.106	-0.106	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.015	-0.003	20.225	0.103	0.103	0.000	0.000	0.000	0.000
97	A	100	MET	0	0.015	-0.002	22.907	-0.223	-0.223	0.000	0.000	0.000	0.000
98	A	101	HIS	0	-0.011	0.019	26.489	-0.242	-0.242	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.056	0.016	28.870	0.071	0.071	0.000	0.000	0.000	0.000
100	A	103	ASN	0	-0.022	-0.019	31.064	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	104	GLN	0	0.031	-0.005	31.620	-0.132	-0.132	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.056	0.000	31.401	-0.075	-0.075	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.019	0.001	34.496	-0.165	-0.165	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.042	0.001	38.231	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	108	TRP	0	0.046	0.018	35.610	0.142	0.142	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.765	-0.854	31.708	9.348	9.348	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.834	-0.900	33.943	8.236	8.236	0.000	0.000	0.000	0.000
108	A	111	PRO	0	0.001	-0.012	33.097	0.183	0.183	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.014	0.022	33.353	0.191	0.191	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.004	-0.018	34.829	0.171	0.171	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.015	-0.002	29.092	0.143	0.143	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.737	-0.859	30.162	9.334	9.334	0.000	0.000	0.000	0.000
113	A	116	GLN	0	-0.045	-0.031	30.932	0.137	0.137	0.000	0.000	0.000	0.000
114	A	117	TRP	0	0.023	0.000	29.496	0.093	0.093	0.000	0.000	0.000	0.000
115	A	118	GLN	0	0.009	-0.011	25.712	-0.141	-0.141	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.810	0.899	26.822	-8.891	-8.891	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.873	0.948	29.025	-8.675	-8.675	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.016	-0.015	24.835	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.911	-0.950	24.409	11.825	11.825	0.000	0.000	0.000	0.000
120	A	123	CYS	0	-0.047	0.001	21.563	0.205	0.205	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.798	-0.905	19.187	13.342	13.342	0.000	0.000	0.000	0.000
122	A	125	ILE	0	0.003	-0.002	17.352	-0.179	-0.179	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.011	0.000	21.346	0.011	0.011	0.000	0.000	0.000	0.000
124	A	127	VAL	0	-0.024	-0.006	20.167	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	128	THR	0	-0.001	-0.008	23.628	-0.239	-0.239	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.052	0.020	26.919	0.175	0.175	0.000	0.000	0.000	0.000
127	A	130	HIS	1	0.776	0.908	28.751	-8.827	-8.827	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.061	-0.083	32.288	-0.173	-0.173	0.000	0.000	0.000	0.000
129	A	132	HIS	0	0.016	0.041	31.470	-0.233	-0.233	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.951	0.980	32.346	-8.469	-8.469	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.008	0.006	26.287	0.160	0.160	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.769	0.874	28.032	-9.826	-9.826	0.000	0.000	0.000	0.000
133	A	136	VAL	0	0.050	0.021	24.437	0.366	0.366	0.000	0.000	0.000	0.000
134	A	137	PHE	0	-0.066	-0.028	26.888	-0.396	-0.396	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.836	-0.917	25.974	11.291	11.291	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.823	0.904	27.726	-9.498	-9.498	0.000	0.000	0.000	0.000
137	A	140	ASN	0	-0.053	-0.022	28.937	-0.058	-0.058	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.000	0.010	26.195	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.797	0.906	23.090	-11.604	-11.604	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.003	0.007	20.432	-0.298	-0.298	0.000	0.000	0.000	0.000
141	A	144	PHE	0	-0.032	-0.019	24.118	0.062	0.062	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.008	-0.010	20.731	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	146	ASN	0	0.033	0.006	24.900	0.042	0.042	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.034	0.015	23.221	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.036	0.034	25.272	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	149	THR	0	-0.015	-0.017	28.927	-0.088	-0.088	0.000	0.000	0.000	0.000
147	A	150	ALA	0	0.012	0.005	25.554	0.019	0.019	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.054	-0.057	27.160	0.164	0.164	0.000	0.000	0.000	0.000
149	A	152	GLY	0	-0.009	0.008	30.419	-0.173	-0.173	0.000	0.000	0.000	0.000
150	A	153	ALA	0	0.003	0.027	32.928	-0.314	-0.314	0.000	0.000	0.000	0.000
151	A	154	PHE	0	0.009	-0.009	34.939	0.035	0.035	0.000	0.000	0.000	0.000
152	A	155	SER	0	0.033	0.002	36.398	-0.059	-0.059	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.002	-0.005	38.324	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.080	-0.026	36.915	-0.100	-0.100	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.053	-0.042	34.895	0.049	0.049	0.000	0.000	0.000	0.000
156	A	159	PRO	0	-0.030	-0.001	37.324	0.132	0.132	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.911	-0.969	38.531	7.615	7.615	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.026	0.001	33.438	0.121	0.121	0.000	0.000	0.000	0.000
159	A	162	PRO	0	-0.018	-0.004	31.401	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	163	PRO	0	-0.003	0.000	29.381	0.168	0.168	0.000	0.000	0.000	0.000
161	A	164	SER	0	-0.057	-0.055	26.638	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	165	PHE	0	-0.028	-0.008	19.246	0.036	0.036	0.000	0.000	0.000	0.000
163	A	166	MET	0	-0.040	-0.016	20.239	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.007	0.020	14.508	0.281	0.281	0.000	0.000	0.000	0.000
165	A	168	MET	0	0.001	0.003	14.811	-0.339	-0.339	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.018	0.021	11.313	0.960	0.960	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.026	-0.011	10.669	-1.796	-1.796	0.000	0.000	0.000	0.000
168	A	171	GLN	0	-0.014	-0.022	7.151	-0.434	-0.434	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.054	0.040	9.867	-1.276	-1.276	0.000	0.000	0.000	0.000
170	A	173	ASN	0	-0.009	-0.022	11.625	-1.875	-1.875	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.808	0.892	13.705	-18.823	-18.823	0.000	0.000	0.000	0.000
172	A	175	VAL	0	0.055	0.033	13.990	1.189	1.189	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.013	-0.014	14.647	-1.001	-1.001	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.008	0.002	15.840	0.752	0.752	0.000	0.000	0.000	0.000
175	A	178	TYR	0	0.003	-0.006	15.507	-0.823	-0.823	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.041	0.016	19.623	0.141	0.141	0.000	0.000	0.000	0.000
177	A	180	TYR	0	0.008	-0.004	17.919	-0.090	-0.090	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.780	-0.870	24.128	10.054	10.054	0.000	0.000	0.000	0.000
179	A	182	LEU	0	0.004	0.008	27.685	0.229	0.229	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.878	0.915	30.006	-9.890	-9.890	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.896	-0.951	33.468	8.727	8.727	0.000	0.000	0.000	0.000
182	A	185	GLY	0	-0.020	0.001	34.340	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.849	0.913	28.931	-10.496	-10.496	0.000	0.000	0.000	0.000
184	A	187	THR	0	0.035	0.013	24.488	-0.226	-0.226	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.119	-0.065	27.155	-0.048	-0.048	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.040	0.010	21.044	0.263	0.263	0.000	0.000	0.000	0.000
187	A	190	ALA	0	-0.024	-0.001	23.974	-0.354	-0.354	0.000	0.000	0.000	0.000
188	A	191	MET	0	-0.014	0.013	19.640	0.386	0.386	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.052	-0.035	21.061	-0.947	-0.947	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.843	-0.906	18.562	17.031	17.031	0.000	0.000	0.000	0.000
191	A	194	PHE	0	0.012	0.002	19.581	-0.907	-0.907	0.000	0.000	0.000	0.000
192	A	195	SER	0	-0.003	-0.012	18.846	0.957	0.957	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.950	0.995	18.806	-13.708	-13.708	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)