FMO DATABASE

FMODB ID: 53KVZ

Calculation Name: 5BVL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BVL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2196861.947109
FMO2-HF: Nuclear repulsion	2121870.929762
FMO2-HF: Total energy	-74991.017347
FMO2-MP2: Total energy	-75213.888644

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:ASP)

Summations of interaction energy for fragment #1(A:1: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.
158.321	167.144	1.024	-4.566	-5.28	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.878 / q_NPA : -0.935

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	ASP	-1	-0.939	-0.980	2.534	27.751	34.853	0.953	-4.056	-3.998	-0.003
4	A	4	GLU	-1	-0.948	-0.975	2.823	23.120	24.199	0.068	-0.398	-0.749	0.001
5	A	5	ALA	0	0.017	0.007	4.434	-4.321	-4.142	-0.001	-0.028	-0.151	0.000
6	A	6	TRP	0	-0.035	-0.022	6.661	-3.634	-3.634	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.818	0.903	7.594	-22.340	-22.340	0.000	0.000	0.000	0.000
8	A	8	CYS	0	0.001	0.002	8.535	-2.807	-2.807	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.076	0.034	11.147	-1.881	-1.881	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.846	-0.882	12.484	16.696	16.696	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.028	-0.018	13.580	-2.145	-2.145	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.022	-0.003	14.999	-1.074	-1.074	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.849	0.944	16.942	-15.819	-15.819	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.761	0.872	17.902	-15.010	-15.010	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.842	-0.900	19.240	12.339	12.339	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.008	0.011	21.507	-0.467	-0.467	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.030	-0.021	20.179	0.053	0.053	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.025	-0.003	21.645	-0.349	-0.349	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.039	-0.018	22.201	-0.458	-0.458	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.026	-0.005	15.825	0.314	0.314	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.003	0.000	16.337	-0.273	-0.273	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.089	-0.061	6.707	0.887	0.887	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.900	0.947	10.896	-24.444	-24.444	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.035	-0.053	7.925	3.589	3.589	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.860	-0.924	8.069	27.765	27.765	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.774	-0.870	8.697	25.196	25.196	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.049	0.012	10.354	-0.849	-0.849	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.887	0.936	12.424	-20.077	-20.077	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.770	-0.836	7.443	37.425	37.425	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.051	0.036	10.522	-1.045	-1.045	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.849	0.915	12.857	-16.951	-16.951	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.865	-0.941	12.473	17.722	17.722	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.056	0.034	11.737	-0.831	-0.831	0.000	0.000	0.000	0.000
34	A	34	TRP	0	0.031	0.053	13.788	-1.017	-1.017	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.874	0.925	17.197	-17.477	-17.477	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.689	0.804	13.885	-20.634	-20.634	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.108	-0.058	17.403	-0.449	-0.449	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.057	0.049	14.595	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.803	-0.906	16.754	14.537	14.537	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.043	-0.018	18.448	-0.422	-0.422	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.010	0.000	15.161	1.271	1.271	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.037	-0.018	14.175	-1.142	-1.142	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.035	0.018	13.438	1.835	1.835	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.803	-0.886	11.733	23.805	23.805	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.030	-0.006	13.689	-0.249	-0.249	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.011	-0.007	12.476	0.729	0.729	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.876	-0.921	15.349	16.327	16.327	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.810	0.884	18.308	-13.764	-13.764	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.862	-0.907	20.543	13.702	13.702	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.890	-0.951	15.631	17.875	17.875	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.029	0.013	16.921	0.107	0.107	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.024	-0.034	17.837	-0.435	-0.435	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.898	0.940	19.867	-14.989	-14.989	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.034	-0.029	13.129	-0.152	-0.152	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.012	0.006	18.204	-0.209	-0.209	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.864	-0.922	20.503	11.999	11.999	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.030	-0.008	19.390	-0.973	-0.973	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.004	-0.015	16.305	-0.338	-0.338	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.996	0.993	20.615	-11.735	-11.735	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.749	0.864	23.292	-13.469	-13.469	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.872	-0.930	20.464	14.495	14.495	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.019	0.006	23.471	-0.119	-0.119	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.037	-0.021	20.340	-0.122	-0.122	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.018	-0.021	22.272	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.000	0.007	21.905	-0.281	-0.281	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.015	0.006	19.301	0.992	0.992	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.006	-0.002	18.376	-0.720	-0.720	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.005	-0.009	17.997	0.802	0.802	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.771	0.855	13.702	-22.235	-22.235	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.011	-0.019	18.770	0.679	0.679	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.859	-0.917	20.768	14.357	14.357	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.787	-0.851	22.883	11.052	11.052	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.041	-0.007	25.457	0.117	0.117	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.781	0.862	27.818	-11.198	-11.198	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.779	-0.881	23.162	13.478	13.478	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.016	0.002	22.418	0.144	0.144	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.875	0.921	25.183	-9.681	-9.681	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.839	-0.915	26.229	10.907	10.907	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.015	0.012	22.571	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.029	-0.004	24.453	-0.076	-0.076	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.793	0.883	27.061	-10.522	-10.522	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.818	0.923	24.914	-12.244	-12.244	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.057	-0.044	25.491	0.242	0.242	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.012	0.020	22.558	0.174	0.174	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.850	-0.931	23.852	12.081	12.081	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.037	-0.026	22.241	-0.333	-0.333	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.049	-0.026	22.378	0.691	0.691	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.007	-0.014	18.319	-0.324	-0.324	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.030	0.019	21.699	0.421	0.421	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.821	-0.904	17.767	18.115	18.115	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.017	-0.004	21.381	-0.314	-0.314	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.003	-0.003	20.019	0.322	0.322	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.859	-0.935	23.239	10.667	10.667	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.805	0.882	26.752	-10.947	-10.947	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.871	-0.955	28.984	9.311	9.311	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.860	-0.913	28.817	9.930	9.930	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.038	0.031	26.530	0.114	0.114	0.000	0.000	0.000	0.000
98	A	98	TRP	0	-0.033	-0.029	28.127	-0.129	-0.129	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.910	0.951	31.194	-9.740	-9.740	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.021	-0.002	26.643	-0.154	-0.154	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.011	0.010	28.600	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.856	-0.916	30.577	8.810	8.810	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.029	-0.014	32.114	-0.363	-0.363	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.019	-0.003	27.181	-0.217	-0.217	0.000	0.000	0.000	0.000
105	A	105	ARG	1	1.003	1.013	31.898	-9.066	-9.066	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.746	0.873	34.438	-9.231	-9.231	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.855	-0.901	33.217	9.001	9.001	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.014	-0.007	35.260	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.040	-0.023	29.838	0.055	0.055	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.015	-0.013	30.296	-0.062	-0.062	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.025	0.013	27.099	0.011	0.011	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.010	0.021	26.515	0.540	0.540	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.015	0.004	23.124	-0.159	-0.159	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.034	-0.008	24.491	-0.088	-0.088	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.764	0.859	15.158	-19.026	-19.026	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.023	-0.006	21.904	-0.380	-0.380	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.856	-0.917	21.121	13.638	13.638	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.716	-0.812	22.587	10.343	10.343	0.000	0.000	0.000	0.000
119	A	119	TRP	0	0.029	-0.002	26.369	-0.244	-0.244	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.796	0.861	28.197	-10.435	-10.435	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.765	-0.859	27.770	10.793	10.793	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.003	0.006	24.158	-0.210	-0.210	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.830	0.895	28.456	-8.943	-8.943	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.849	-0.903	32.004	8.600	8.600	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.032	0.005	29.294	-0.209	-0.209	0.000	0.000	0.000	0.000
126	A	126	TRP	0	-0.031	-0.004	31.121	-0.168	-0.168	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.751	0.858	32.263	-8.928	-8.928	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.791	0.898	33.534	-9.304	-9.304	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.062	-0.036	33.752	-0.091	-0.091	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.026	0.006	28.297	0.150	0.150	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.879	-0.950	29.381	9.854	9.854	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.075	-0.035	23.326	0.149	0.149	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.038	-0.017	25.588	0.215	0.215	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.014	-0.023	18.799	0.240	0.240	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.004	0.005	21.019	-0.046	-0.046	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.796	-0.888	16.142	20.134	20.134	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.009	0.017	16.694	-0.622	-0.622	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.028	-0.023	13.609	1.233	1.233	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.934	-0.961	15.764	14.927	14.927	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.828	0.879	12.300	-21.491	-21.491	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.928	-0.952	17.608	12.260	12.260	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.793	-0.876	20.609	11.358	11.358	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.063	0.028	20.075	-0.479	-0.479	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.034	-0.023	19.777	-0.599	-0.599	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.842	0.911	23.867	-11.548	-11.548	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.046	-0.024	23.408	-0.511	-0.511	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.015	0.012	23.235	-0.228	-0.228	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.834	-0.911	26.279	10.229	10.229	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.049	-0.023	29.467	-0.649	-0.649	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.023	0.011	26.714	-0.365	-0.365	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.874	0.939	28.982	-10.711	-10.711	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.855	0.934	31.600	-8.821	-8.821	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.875	-0.925	33.581	8.481	8.481	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.007	0.013	34.404	-0.230	-0.230	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.029	-0.004	30.331	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.018	-0.025	31.451	0.144	0.144	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.006	0.008	26.943	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.004	0.018	24.389	0.188	0.188	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.003	-0.005	20.476	0.158	0.158	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.052	0.005	17.271	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.782	0.882	10.963	-23.491	-23.491	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.018	0.001	13.537	-0.140	-0.140	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.853	-0.904	8.495	24.625	24.625	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.820	-0.906	9.599	19.276	19.276	0.000	0.000	0.000	0.000
165	A	165	TRP	0	0.020	-0.004	11.708	-1.672	-1.672	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.866	0.925	12.787	-18.501	-18.501	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.773	-0.902	15.747	16.255	16.255	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.033	-0.013	13.530	-0.861	-0.861	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.858	0.916	17.553	-13.679	-13.679	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.832	-0.906	19.868	11.260	11.260	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.026	0.017	20.636	-0.653	-0.653	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.016	-0.001	21.681	-0.593	-0.593	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.786	0.878	23.297	-12.146	-12.146	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.766	0.886	25.375	-11.772	-11.772	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.003	-0.003	26.431	-0.356	-0.356	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.034	-0.003	22.512	-0.114	-0.114	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.863	-0.949	24.559	11.224	11.224	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.032	-0.012	19.868	0.248	0.248	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.017	-0.008	17.666	0.134	0.134	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.012	-0.017	13.862	0.611	0.611	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.025	-0.018	10.912	-0.230	-0.230	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.801	-0.886	9.718	30.243	30.243	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.017	-0.001	5.548	-1.657	-1.657	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.013	0.027	3.852	9.674	10.137	0.004	-0.084	-0.382	0.000

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