FMO DATABASE

FMODB ID: 5J82Z

Calculation Name: 3A3T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A3T

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K189

Base Structure: X-ray

Registration Date: 2023-09-23

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2150006.268059
FMO2-HF: Nuclear repulsion	2073608.302539
FMO2-HF: Total energy	-76397.965519
FMO2-MP2: Total energy	-76619.131147

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.
26.165	23.969	13.684	-6.253	-5.233	0.081

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 : -0.914 / q_NPA : -0.969

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	-2	ASP	-1	-0.881	-0.940	3.853	35.446	36.621	0.001	-0.446	-0.729	0.003
4	A	-1	LYS	1	0.888	0.938	6.016	-28.711	-28.711	0.000	0.000	0.000	0.000
5	A	24	ALA	0	-0.007	-0.014	8.806	-0.590	-0.590	0.000	0.000	0.000	0.000
6	A	25	GLY	0	-0.019	-0.014	11.835	0.227	0.227	0.000	0.000	0.000	0.000
7	A	26	LEU	0	-0.060	-0.035	6.896	0.358	0.358	0.000	0.000	0.000	0.000
8	A	27	VAL	0	0.052	0.033	7.858	1.870	1.870	0.000	0.000	0.000	0.000
9	A	28	GLU	-1	-0.803	-0.901	8.573	29.580	29.580	0.000	0.000	0.000	0.000
10	A	29	GLY	0	-0.020	-0.011	10.336	-1.536	-1.536	0.000	0.000	0.000	0.000
11	A	30	GLN	0	-0.115	-0.058	13.344	-2.288	-2.288	0.000	0.000	0.000	0.000
12	A	31	ASN	0	-0.044	-0.020	11.872	-0.162	-0.162	0.000	0.000	0.000	0.000
13	A	32	TYR	0	-0.001	0.000	6.074	0.974	0.974	0.000	0.000	0.000	0.000
14	A	33	THR	0	0.005	-0.015	11.998	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	34	VAL	0	-0.038	-0.018	7.678	0.158	0.158	0.000	0.000	0.000	0.000
16	A	35	LEU	0	-0.030	-0.009	10.616	-2.402	-2.402	0.000	0.000	0.000	0.000
17	A	36	ALA	0	-0.019	-0.014	12.515	1.426	1.426	0.000	0.000	0.000	0.000
18	A	37	ASN	0	-0.024	-0.018	14.490	0.346	0.346	0.000	0.000	0.000	0.000
19	A	38	PRO	0	-0.001	-0.001	12.228	-0.494	-0.494	0.000	0.000	0.000	0.000
20	A	39	ILE	0	0.007	0.014	14.733	-1.358	-1.358	0.000	0.000	0.000	0.000
21	A	40	PRO	0	-0.043	-0.027	17.058	0.597	0.597	0.000	0.000	0.000	0.000
22	A	41	GLN	0	0.001	-0.003	15.581	0.281	0.281	0.000	0.000	0.000	0.000
23	A	42	GLN	0	-0.004	-0.014	19.460	-0.395	-0.395	0.000	0.000	0.000	0.000
24	A	43	GLN	0	-0.008	0.004	21.201	-0.778	-0.778	0.000	0.000	0.000	0.000
25	A	44	ALA	0	0.020	0.007	19.229	0.751	0.751	0.000	0.000	0.000	0.000
26	A	45	GLY	0	-0.028	-0.006	17.859	0.975	0.975	0.000	0.000	0.000	0.000
27	A	46	LYS	1	0.868	0.941	17.909	-14.357	-14.357	0.000	0.000	0.000	0.000
28	A	47	VAL	0	0.010	0.034	13.400	0.991	0.991	0.000	0.000	0.000	0.000
29	A	48	GLU	-1	-0.736	-0.828	15.774	14.991	14.991	0.000	0.000	0.000	0.000
30	A	49	VAL	0	0.001	0.003	16.145	1.347	1.347	0.000	0.000	0.000	0.000
31	A	50	LEU	0	0.017	-0.004	18.296	-1.087	-1.087	0.000	0.000	0.000	0.000
32	A	51	GLU	-1	-0.866	-0.944	19.969	12.921	12.921	0.000	0.000	0.000	0.000
33	A	52	PHE	0	0.026	0.014	20.309	-0.646	-0.646	0.000	0.000	0.000	0.000
34	A	53	PHE	0	0.030	-0.009	24.132	-0.065	-0.065	0.000	0.000	0.000	0.000
35	A	54	GLY	0	0.083	0.020	27.448	-0.071	-0.071	0.000	0.000	0.000	0.000
36	A	55	TYR	0	-0.028	-0.048	31.148	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	56	PHE	0	0.014	-0.001	31.272	-0.276	-0.276	0.000	0.000	0.000	0.000
38	A	57	CYS	0	-0.002	0.035	27.965	0.220	0.220	0.000	0.000	0.000	0.000
39	A	58	PRO	0	0.013	-0.011	32.279	0.073	0.073	0.000	0.000	0.000	0.000
40	A	59	HIS	0	0.022	0.007	27.657	-0.147	-0.147	0.000	0.000	0.000	0.000
41	A	61	ALA	0	-0.011	0.011	28.984	0.074	0.074	0.000	0.000	0.000	0.000
42	A	62	HIS	0	-0.033	-0.015	30.576	-0.131	-0.131	0.000	0.000	0.000	0.000
43	A	63	LEU	0	0.008	0.023	23.263	0.087	0.087	0.000	0.000	0.000	0.000
44	A	64	GLU	-1	-0.772	-0.879	27.200	10.761	10.761	0.000	0.000	0.000	0.000
45	A	65	PRO	0	-0.029	-0.020	28.539	0.082	0.082	0.000	0.000	0.000	0.000
46	A	66	VAL	0	-0.018	0.004	25.352	-0.187	-0.187	0.000	0.000	0.000	0.000
47	A	67	LEU	0	0.041	0.011	21.544	0.251	0.251	0.000	0.000	0.000	0.000
48	A	68	SER	0	-0.012	-0.042	24.974	0.279	0.279	0.000	0.000	0.000	0.000
49	A	69	LYS	1	0.831	0.900	27.644	-10.112	-10.112	0.000	0.000	0.000	0.000
50	A	70	HIS	1	0.833	0.913	19.332	-14.977	-14.977	0.000	0.000	0.000	0.000
51	A	71	ALA	0	0.068	0.042	23.467	0.270	0.270	0.000	0.000	0.000	0.000
52	A	72	LYS	1	0.786	0.886	24.497	-10.385	-10.385	0.000	0.000	0.000	0.000
53	A	73	SER	0	-0.095	-0.056	24.284	-0.272	-0.272	0.000	0.000	0.000	0.000
54	A	74	PHE	0	0.012	0.011	20.410	0.539	0.539	0.000	0.000	0.000	0.000
55	A	75	LYS	1	0.860	0.923	15.617	-19.499	-19.499	0.000	0.000	0.000	0.000
56	A	76	ASP	-1	-0.856	-0.931	21.249	13.144	13.144	0.000	0.000	0.000	0.000
57	A	77	ASP	-1	-0.894	-0.935	16.718	18.364	18.364	0.000	0.000	0.000	0.000
58	A	78	MET	0	-0.028	0.014	16.572	1.280	1.280	0.000	0.000	0.000	0.000
59	A	79	TYR	0	-0.042	-0.061	19.414	-0.938	-0.938	0.000	0.000	0.000	0.000
60	A	80	LEU	0	0.018	0.009	20.523	0.622	0.622	0.000	0.000	0.000	0.000
61	A	81	ARG	1	0.698	0.834	20.845	-15.073	-15.073	0.000	0.000	0.000	0.000
62	A	82	THR	0	0.009	0.002	23.297	0.232	0.232	0.000	0.000	0.000	0.000
63	A	83	GLU	-1	-0.797	-0.883	24.136	12.046	12.046	0.000	0.000	0.000	0.000
64	A	84	HIS	0	-0.031	-0.024	26.719	-0.099	-0.099	0.000	0.000	0.000	0.000
65	A	85	VAL	0	0.022	0.006	26.304	-0.112	-0.112	0.000	0.000	0.000	0.000
66	A	86	VAL	0	-0.031	-0.034	28.892	-0.503	-0.503	0.000	0.000	0.000	0.000
67	A	87	TRP	0	0.017	-0.013	27.224	-0.255	-0.255	0.000	0.000	0.000	0.000
68	A	88	GLN	0	-0.064	-0.045	32.290	-0.105	-0.105	0.000	0.000	0.000	0.000
69	A	89	LYS	1	0.940	0.954	35.979	-7.638	-7.638	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.836	-0.908	38.634	7.940	7.940	0.000	0.000	0.000	0.000
71	A	91	MET	0	-0.047	0.012	33.210	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	92	LEU	0	0.064	0.043	34.761	0.107	0.107	0.000	0.000	0.000	0.000
73	A	93	THR	0	-0.068	-0.019	36.689	0.038	0.038	0.000	0.000	0.000	0.000
74	A	94	LEU	0	-0.002	-0.003	35.716	-0.081	-0.081	0.000	0.000	0.000	0.000
75	A	95	ALA	0	0.062	0.039	32.684	0.098	0.098	0.000	0.000	0.000	0.000
76	A	96	ARG	1	0.823	0.916	34.040	-7.803	-7.803	0.000	0.000	0.000	0.000
77	A	97	LEU	0	-0.039	-0.025	36.922	-0.110	-0.110	0.000	0.000	0.000	0.000
78	A	98	ALA	0	0.031	0.018	32.022	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	99	ALA	0	0.004	0.009	33.363	0.032	0.032	0.000	0.000	0.000	0.000
80	A	100	ALA	0	-0.004	-0.004	34.286	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	101	VAL	0	0.005	0.004	34.519	-0.186	-0.186	0.000	0.000	0.000	0.000
82	A	102	ASP	-1	-0.837	-0.905	30.908	10.492	10.492	0.000	0.000	0.000	0.000
83	A	103	MET	0	-0.085	-0.023	33.646	0.097	0.097	0.000	0.000	0.000	0.000
84	A	104	ALA	0	-0.042	-0.015	36.706	-0.147	-0.147	0.000	0.000	0.000	0.000
85	A	105	ALA	0	-0.015	-0.019	37.444	-0.212	-0.212	0.000	0.000	0.000	0.000
86	A	106	ALA	0	0.079	0.055	32.878	0.070	0.070	0.000	0.000	0.000	0.000
87	A	107	ASP	-1	-0.917	-0.957	33.545	9.089	9.089	0.000	0.000	0.000	0.000
88	A	108	SER	0	-0.105	-0.060	35.588	-0.154	-0.154	0.000	0.000	0.000	0.000
89	A	109	LYS	1	0.833	0.908	29.144	-10.973	-10.973	0.000	0.000	0.000	0.000
90	A	110	ASP	-1	-0.772	-0.845	31.673	10.079	10.079	0.000	0.000	0.000	0.000
91	A	111	VAL	0	-0.011	-0.007	33.971	-0.083	-0.083	0.000	0.000	0.000	0.000
92	A	112	ALA	0	0.009	0.014	36.665	-0.157	-0.157	0.000	0.000	0.000	0.000
93	A	113	ASN	0	0.030	0.002	31.207	-0.427	-0.427	0.000	0.000	0.000	0.000
94	A	114	SER	0	0.011	0.018	35.221	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	115	HIS	0	-0.066	-0.044	36.508	-0.291	-0.291	0.000	0.000	0.000	0.000
96	A	116	ILE	0	-0.021	-0.008	36.964	-0.190	-0.190	0.000	0.000	0.000	0.000
97	A	117	PHE	0	0.029	0.006	30.473	-0.111	-0.111	0.000	0.000	0.000	0.000
98	A	118	ASP	-1	-0.889	-0.912	36.687	7.615	7.615	0.000	0.000	0.000	0.000
99	A	119	ALA	0	0.012	0.001	39.803	-0.165	-0.165	0.000	0.000	0.000	0.000
100	A	120	MET	0	-0.062	-0.013	38.161	-0.097	-0.097	0.000	0.000	0.000	0.000
101	A	121	VAL	0	-0.005	0.005	35.363	-0.122	-0.122	0.000	0.000	0.000	0.000
102	A	122	ASN	0	-0.048	-0.029	38.662	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	123	GLN	0	-0.045	-0.028	41.825	-0.219	-0.219	0.000	0.000	0.000	0.000
104	A	124	LYS	1	0.823	0.909	41.281	-7.913	-7.913	0.000	0.000	0.000	0.000
105	A	125	ILE	0	0.012	0.014	43.894	-0.119	-0.119	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.972	0.990	42.907	-6.877	-6.877	0.000	0.000	0.000	0.000
107	A	127	LEU	0	0.029	-0.002	40.542	-0.103	-0.103	0.000	0.000	0.000	0.000
108	A	128	GLN	0	0.067	0.029	39.748	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	129	ASN	0	-0.051	-0.027	41.432	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	130	PRO	0	0.063	0.018	43.940	-0.049	-0.049	0.000	0.000	0.000	0.000
111	A	131	GLU	-1	-0.953	-0.959	45.673	6.195	6.195	0.000	0.000	0.000	0.000
112	A	132	VAL	0	-0.017	-0.018	46.474	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	133	LEU	0	0.021	0.020	41.345	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	134	LYS	1	0.880	0.918	45.325	-6.760	-6.760	0.000	0.000	0.000	0.000
115	A	135	LYS	1	0.793	0.884	47.585	-6.284	-6.284	0.000	0.000	0.000	0.000
116	A	136	TRP	0	0.063	0.024	41.299	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	137	LEU	0	0.001	0.000	42.054	0.013	0.013	0.000	0.000	0.000	0.000
118	A	138	GLY	0	-0.005	0.002	46.164	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	139	GLU	-1	-0.856	-0.918	49.398	6.182	6.182	0.000	0.000	0.000	0.000
120	A	140	GLN	0	-0.080	-0.023	44.114	0.043	0.043	0.000	0.000	0.000	0.000
121	A	141	THR	0	-0.020	-0.033	47.282	-0.129	-0.129	0.000	0.000	0.000	0.000
122	A	142	ALA	0	-0.019	0.010	43.858	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	143	PHE	0	0.033	0.014	41.156	0.168	0.168	0.000	0.000	0.000	0.000
124	A	144	ASP	-1	-0.814	-0.906	42.884	6.985	6.985	0.000	0.000	0.000	0.000
125	A	145	GLY	0	0.020	0.000	43.551	0.126	0.126	0.000	0.000	0.000	0.000
126	A	146	LYS	1	0.906	0.957	44.709	-6.505	-6.505	0.000	0.000	0.000	0.000
127	A	147	LYS	1	0.920	0.964	41.033	-7.851	-7.851	0.000	0.000	0.000	0.000
128	A	148	VAL	0	0.012	0.000	39.733	0.095	0.095	0.000	0.000	0.000	0.000
129	A	149	LEU	0	-0.015	-0.001	42.103	0.098	0.098	0.000	0.000	0.000	0.000
130	A	150	ALA	0	0.019	0.008	44.850	0.008	0.008	0.000	0.000	0.000	0.000
131	A	151	ALA	0	0.016	0.016	39.739	0.016	0.016	0.000	0.000	0.000	0.000
132	A	152	TYR	0	0.015	0.014	40.272	0.001	0.001	0.000	0.000	0.000	0.000
133	A	153	GLU	-1	-0.879	-0.935	41.769	6.720	6.720	0.000	0.000	0.000	0.000
134	A	154	SER	0	-0.077	-0.041	41.305	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	155	PRO	0	0.031	-0.013	41.823	0.112	0.112	0.000	0.000	0.000	0.000
136	A	156	GLU	-1	-0.817	-0.888	35.867	9.145	9.145	0.000	0.000	0.000	0.000
137	A	157	SER	0	0.026	0.003	36.542	0.286	0.286	0.000	0.000	0.000	0.000
138	A	158	GLN	0	-0.062	-0.037	36.387	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	159	ALA	0	0.040	0.024	35.694	0.202	0.202	0.000	0.000	0.000	0.000
140	A	160	ARG	1	0.795	0.879	32.294	-9.303	-9.303	0.000	0.000	0.000	0.000
141	A	161	ALA	0	0.037	0.019	31.656	0.351	0.351	0.000	0.000	0.000	0.000
142	A	162	ASP	-1	-0.827	-0.915	32.467	9.162	9.162	0.000	0.000	0.000	0.000
143	A	163	LYS	1	0.776	0.875	25.220	-12.316	-12.316	0.000	0.000	0.000	0.000
144	A	164	MET	0	-0.005	0.015	28.017	0.329	0.329	0.000	0.000	0.000	0.000
145	A	165	GLN	0	-0.039	-0.018	28.103	0.124	0.124	0.000	0.000	0.000	0.000
146	A	166	GLU	-1	-0.794	-0.870	26.142	12.746	12.746	0.000	0.000	0.000	0.000
147	A	167	LEU	0	-0.002	0.001	22.805	0.522	0.522	0.000	0.000	0.000	0.000
148	A	168	THR	0	-0.027	-0.033	23.868	0.527	0.527	0.000	0.000	0.000	0.000
149	A	169	GLU	-1	-0.904	-0.941	25.203	10.810	10.810	0.000	0.000	0.000	0.000
150	A	170	THR	0	-0.078	-0.047	22.343	0.203	0.203	0.000	0.000	0.000	0.000
151	A	171	PHE	0	-0.050	-0.036	18.548	0.472	0.472	0.000	0.000	0.000	0.000
152	A	172	GLN	0	-0.060	-0.023	20.761	1.045	1.045	0.000	0.000	0.000	0.000
153	A	173	ILE	0	0.012	0.020	20.388	0.122	0.122	0.000	0.000	0.000	0.000
154	A	174	ASP	-1	-0.880	-0.933	23.417	12.912	12.912	0.000	0.000	0.000	0.000
155	A	175	GLY	0	0.004	0.002	24.559	-0.605	-0.605	0.000	0.000	0.000	0.000
156	A	176	THR	0	-0.064	-0.009	24.616	0.327	0.327	0.000	0.000	0.000	0.000
157	A	177	PRO	0	-0.005	-0.029	23.988	-0.509	-0.509	0.000	0.000	0.000	0.000
158	A	178	THR	0	-0.035	-0.033	19.505	0.448	0.448	0.000	0.000	0.000	0.000
159	A	179	VAL	0	0.000	0.003	17.582	-0.120	-0.120	0.000	0.000	0.000	0.000
160	A	180	ILE	0	-0.005	0.008	14.737	0.828	0.828	0.000	0.000	0.000	0.000
161	A	181	VAL	0	0.010	-0.002	12.557	-1.083	-1.083	0.000	0.000	0.000	0.000
162	A	182	GLY	0	0.038	0.012	12.017	1.995	1.995	0.000	0.000	0.000	0.000
163	A	183	GLY	0	-0.024	0.004	12.671	0.925	0.925	0.000	0.000	0.000	0.000
164	A	184	LYS	1	0.857	0.917	6.278	-46.768	-46.768	0.000	0.000	0.000	0.000
165	A	185	TYR	0	-0.032	-0.056	5.159	0.676	0.717	-0.001	-0.001	-0.039	0.000
166	A	186	LYS	1	0.894	0.940	11.386	-18.876	-18.876	0.000	0.000	0.000	0.000
167	A	187	VAL	0	0.013	-0.003	13.688	1.355	1.355	0.000	0.000	0.000	0.000
168	A	188	GLU	-1	-0.846	-0.877	15.105	17.395	17.395	0.000	0.000	0.000	0.000
169	A	189	PHE	0	-0.034	-0.030	17.377	-0.065	-0.065	0.000	0.000	0.000	0.000
170	A	190	ALA	0	0.011	0.027	19.926	-0.522	-0.522	0.000	0.000	0.000	0.000
171	A	191	ASP	-1	-0.821	-0.879	21.777	12.535	12.535	0.000	0.000	0.000	0.000
172	A	192	TRP	0	0.038	0.004	22.120	0.764	0.764	0.000	0.000	0.000	0.000
173	A	193	GLU	-1	-0.875	-0.945	22.417	12.331	12.331	0.000	0.000	0.000	0.000
174	A	194	SER	0	-0.068	-0.079	19.448	0.802	0.802	0.000	0.000	0.000	0.000
175	A	195	GLY	0	0.054	0.027	18.146	1.113	1.113	0.000	0.000	0.000	0.000
176	A	196	MET	0	-0.046	-0.017	17.935	0.981	0.981	0.000	0.000	0.000	0.000
177	A	197	ASN	0	-0.014	-0.008	17.178	0.452	0.452	0.000	0.000	0.000	0.000
178	A	198	THR	0	-0.026	-0.017	13.147	1.292	1.292	0.000	0.000	0.000	0.000
179	A	199	ILE	0	-0.004	-0.005	13.297	1.789	1.789	0.000	0.000	0.000	0.000
180	A	200	ASP	-1	-0.825	-0.900	14.232	18.110	18.110	0.000	0.000	0.000	0.000
181	A	201	LEU	0	-0.045	-0.018	10.650	1.172	1.172	0.000	0.000	0.000	0.000
182	A	202	LEU	0	0.039	0.018	8.855	3.077	3.077	0.000	0.000	0.000	0.000
183	A	203	ALA	0	-0.004	-0.008	9.735	2.420	2.420	0.000	0.000	0.000	0.000
184	A	204	ASP	-1	-0.797	-0.875	11.260	21.537	21.537	0.000	0.000	0.000	0.000
185	A	205	LYS	1	0.842	0.919	1.763	-114.398	-118.003	13.685	-5.800	-4.280	0.078
186	A	206	VAL	0	-0.008	-0.005	7.053	3.589	3.589	0.000	0.000	0.000	0.000
187	A	207	ARG	1	0.801	0.842	9.062	-21.365	-21.365	0.000	0.000	0.000	0.000
188	A	208	GLU	-1	-0.865	-0.912	7.040	26.395	26.395	0.000	0.000	0.000	0.000
189	A	209	GLU	-1	-0.755	-0.819	4.655	59.457	59.650	-0.001	-0.006	-0.185	0.000
190	A	210	GLN	0	-0.065	-0.047	7.593	-2.377	-2.377	0.000	0.000	0.000	0.000
191	A	211	LYS	1	0.735	0.864	10.646	-28.481	-28.481	0.000	0.000	0.000	0.000
192	A	212	ALA	0	-0.041	-0.006	8.501	-1.469	-1.469	0.000	0.000	0.000	0.000

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