FMO DATABASE

FMODB ID: 762RK

Calculation Name: 3JV1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JV1

Chain ID: A

ChEMBL ID:

UniProt ID: Q584R4

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	182
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1789546.255873
FMO2-HF: Nuclear repulsion	1717532.119686
FMO2-HF: Total energy	-72014.136187
FMO2-MP2: Total energy	-72225.023153

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:46:ALA)

Summations of interaction energy for fragment #1(A:46:ALA)

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.
-15.784	-13.148	8.811	-5.648	-5.8	-0.046

Interaction energy analysis for fragmet #1(A:46:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.006

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	48	SER	0	-0.061	-0.053	2.300	-0.638	2.001	0.429	-1.444	-1.625	0.001
4	A	49	ASP	-1	-0.827	-0.892	1.940	-15.339	-15.757	8.382	-4.029	-3.935	-0.047
5	A	50	GLN	0	-0.040	-0.030	3.902	1.177	1.592	0.000	-0.175	-0.240	0.000
6	A	51	ARG	1	0.948	0.970	5.882	0.778	0.778	0.000	0.000	0.000	0.000
7	A	52	LEU	0	0.010	0.021	7.553	0.312	0.312	0.000	0.000	0.000	0.000
8	A	53	SER	0	-0.006	0.013	8.184	0.350	0.350	0.000	0.000	0.000	0.000
9	A	54	GLU	-1	-0.858	-0.933	9.834	-0.397	-0.397	0.000	0.000	0.000	0.000
10	A	55	ALA	0	-0.045	-0.022	11.748	0.126	0.126	0.000	0.000	0.000	0.000
11	A	56	THR	0	-0.014	-0.031	12.247	0.082	0.082	0.000	0.000	0.000	0.000
12	A	57	LEU	0	-0.026	0.003	14.048	0.059	0.059	0.000	0.000	0.000	0.000
13	A	58	ARG	1	0.877	0.916	15.826	0.277	0.277	0.000	0.000	0.000	0.000
14	A	59	GLU	-1	-0.775	-0.822	17.451	-0.204	-0.204	0.000	0.000	0.000	0.000
15	A	60	LEU	0	-0.007	0.002	18.804	0.033	0.033	0.000	0.000	0.000	0.000
16	A	61	GLU	-1	-0.954	-0.993	18.900	-0.251	-0.251	0.000	0.000	0.000	0.000
17	A	62	ASP	-1	-0.861	-0.909	21.733	-0.172	-0.172	0.000	0.000	0.000	0.000
18	A	63	GLU	-1	-0.789	-0.881	23.174	-0.170	-0.170	0.000	0.000	0.000	0.000
19	A	64	ARG	1	0.796	0.874	23.839	0.243	0.243	0.000	0.000	0.000	0.000
20	A	65	GLN	0	-0.117	-0.065	25.114	0.026	0.026	0.000	0.000	0.000	0.000
21	A	66	ARG	1	0.717	0.833	22.608	0.213	0.213	0.000	0.000	0.000	0.000
22	A	67	ALA	0	-0.025	-0.018	29.791	0.000	0.000	0.000	0.000	0.000	0.000
23	A	68	GLY	0	0.007	-0.010	33.029	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	69	LEU	0	-0.022	0.007	28.888	0.001	0.001	0.000	0.000	0.000	0.000
25	A	70	PRO	0	0.000	0.006	32.298	0.007	0.007	0.000	0.000	0.000	0.000
26	A	71	GLU	-1	-0.934	-0.963	34.518	-0.095	-0.095	0.000	0.000	0.000	0.000
27	A	72	LYS	1	0.884	0.952	36.060	0.112	0.112	0.000	0.000	0.000	0.000
28	A	73	PRO	0	0.001	0.003	37.616	0.004	0.004	0.000	0.000	0.000	0.000
29	A	74	GLU	-1	-0.959	-0.981	40.891	-0.076	-0.076	0.000	0.000	0.000	0.000
30	A	75	ILE	0	-0.047	-0.022	42.608	0.000	0.000	0.000	0.000	0.000	0.000
31	A	76	PRO	0	-0.005	-0.002	44.440	0.003	0.003	0.000	0.000	0.000	0.000
32	A	77	GLU	-1	-0.868	-0.937	47.915	-0.062	-0.062	0.000	0.000	0.000	0.000
33	A	78	GLY	0	-0.056	-0.033	50.665	0.001	0.001	0.000	0.000	0.000	0.000
34	A	79	TRP	0	-0.038	-0.014	46.127	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	80	THR	0	-0.039	-0.019	43.901	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	81	ILE	0	-0.004	-0.009	38.561	0.001	0.001	0.000	0.000	0.000	0.000
37	A	82	ASP	-1	-0.875	-0.913	37.323	-0.115	-0.115	0.000	0.000	0.000	0.000
38	A	83	ARG	1	0.900	0.956	29.116	0.165	0.165	0.000	0.000	0.000	0.000
39	A	84	LYS	1	0.833	0.902	30.461	0.136	0.136	0.000	0.000	0.000	0.000
40	A	85	PRO	0	0.015	-0.004	26.821	0.001	0.001	0.000	0.000	0.000	0.000
41	A	86	GLY	0	0.003	0.007	25.816	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	87	VAL	0	-0.113	-0.051	26.461	0.002	0.002	0.000	0.000	0.000	0.000
43	A	88	THR	0	0.051	0.028	29.659	0.009	0.009	0.000	0.000	0.000	0.000
44	A	89	HIS	0	-0.033	-0.033	31.410	0.006	0.006	0.000	0.000	0.000	0.000
45	A	90	PHE	0	-0.027	-0.015	34.327	0.001	0.001	0.000	0.000	0.000	0.000
46	A	91	THR	0	0.011	0.000	36.296	0.007	0.007	0.000	0.000	0.000	0.000
47	A	92	MET	0	-0.020	-0.012	39.936	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	93	ARG	1	0.829	0.926	40.642	0.092	0.092	0.000	0.000	0.000	0.000
49	A	94	LYS	1	0.903	0.952	46.316	0.057	0.057	0.000	0.000	0.000	0.000
50	A	95	SER	0	-0.001	0.013	49.831	0.000	0.000	0.000	0.000	0.000	0.000
51	A	96	HIS	0	0.018	0.003	53.259	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	97	GLY	0	-0.006	0.007	56.258	0.002	0.002	0.000	0.000	0.000	0.000
53	A	98	ASP	-1	-0.950	-0.989	57.341	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	99	GLU	-1	-0.846	-0.887	55.505	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	100	GLU	-1	-0.908	-0.961	48.127	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	101	ILE	0	-0.027	-0.019	49.943	0.001	0.001	0.000	0.000	0.000	0.000
57	A	102	ILE	0	-0.040	-0.028	44.715	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	103	LEU	0	0.027	0.023	43.568	0.002	0.002	0.000	0.000	0.000	0.000
59	A	104	GLN	0	-0.009	-0.024	40.747	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	105	LEU	0	0.033	0.034	36.851	0.004	0.004	0.000	0.000	0.000	0.000
61	A	106	THR	0	-0.037	-0.024	37.535	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	107	GLY	0	0.003	0.011	34.854	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	108	GLU	-1	-0.845	-0.888	32.944	-0.123	-0.123	0.000	0.000	0.000	0.000
64	A	109	ASP	-1	-0.799	-0.871	34.963	-0.079	-0.079	0.000	0.000	0.000	0.000
65	A	110	ARG	1	0.782	0.844	37.396	0.073	0.073	0.000	0.000	0.000	0.000
66	A	111	SER	0	-0.038	-0.006	35.540	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	112	ASN	0	-0.072	-0.042	36.201	0.003	0.003	0.000	0.000	0.000	0.000
68	A	113	GLU	-1	-0.921	-0.957	36.577	-0.072	-0.072	0.000	0.000	0.000	0.000
69	A	114	GLU	-1	-0.946	-0.966	38.537	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	115	ILE	0	-0.013	-0.019	33.700	0.000	0.000	0.000	0.000	0.000	0.000
71	A	116	THR	0	0.046	0.039	37.403	0.000	0.000	0.000	0.000	0.000	0.000
72	A	117	ARG	1	0.842	0.910	34.162	0.106	0.106	0.000	0.000	0.000	0.000
73	A	118	THR	0	0.000	-0.020	38.781	0.005	0.005	0.000	0.000	0.000	0.000
74	A	119	LEU	0	-0.042	-0.032	39.712	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	120	ASP	-1	-0.886	-0.924	42.150	-0.072	-0.072	0.000	0.000	0.000	0.000
76	A	121	VAL	0	-0.018	-0.023	44.716	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	122	LEU	0	-0.037	-0.012	45.435	0.004	0.004	0.000	0.000	0.000	0.000
78	A	123	VAL	0	0.008	0.002	49.464	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	124	VAL	0	-0.013	-0.006	50.135	0.002	0.002	0.000	0.000	0.000	0.000
80	A	125	ASN	0	0.074	0.023	53.493	0.000	0.000	0.000	0.000	0.000	0.000
81	A	126	GLY	0	-0.004	0.003	56.904	0.000	0.000	0.000	0.000	0.000	0.000
82	A	127	GLY	0	-0.038	-0.018	55.833	0.001	0.001	0.000	0.000	0.000	0.000
83	A	128	LYS	1	0.770	0.879	55.430	0.043	0.043	0.000	0.000	0.000	0.000
84	A	129	ALA	0	0.056	0.019	51.748	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	130	LEU	0	-0.020	0.007	53.829	0.001	0.001	0.000	0.000	0.000	0.000
86	A	131	VAL	0	-0.025	-0.022	48.057	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	132	PHE	0	0.035	0.014	50.269	0.002	0.002	0.000	0.000	0.000	0.000
88	A	133	GLY	0	0.036	0.032	46.574	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	134	MET	0	-0.060	-0.039	45.681	0.005	0.005	0.000	0.000	0.000	0.000
90	A	135	SER	0	-0.012	-0.035	43.325	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	136	VAL	0	-0.038	-0.005	42.460	0.003	0.003	0.000	0.000	0.000	0.000
92	A	137	GLU	-1	-0.781	-0.877	42.642	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	138	ASP	-1	-0.952	-0.973	44.203	-0.060	-0.060	0.000	0.000	0.000	0.000
94	A	139	GLY	0	-0.044	-0.011	44.620	0.002	0.002	0.000	0.000	0.000	0.000
95	A	140	GLU	-1	-0.943	-0.964	45.899	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	141	PHE	0	-0.062	-0.050	45.490	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	142	VAL	0	0.000	0.021	47.460	0.004	0.004	0.000	0.000	0.000	0.000
98	A	143	ILE	0	-0.032	-0.037	48.324	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	144	ASN	0	0.008	0.005	45.962	0.004	0.004	0.000	0.000	0.000	0.000
100	A	145	ASN	0	-0.033	-0.023	48.379	0.000	0.000	0.000	0.000	0.000	0.000
101	A	146	VAL	0	-0.001	0.003	50.918	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	147	CYS	0	-0.021	0.017	50.732	0.002	0.002	0.000	0.000	0.000	0.000
103	A	148	PHE	0	0.013	-0.005	53.183	0.000	0.000	0.000	0.000	0.000	0.000
104	A	149	ARG	1	0.827	0.898	49.473	0.055	0.055	0.000	0.000	0.000	0.000
105	A	150	HIS	0	0.071	0.025	53.896	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	151	ASP	-1	-0.838	-0.906	52.026	-0.054	-0.054	0.000	0.000	0.000	0.000
107	A	152	GLY	0	0.055	0.017	52.136	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	153	LYS	1	0.910	0.959	49.074	0.053	0.053	0.000	0.000	0.000	0.000
109	A	154	LEU	0	0.014	0.011	46.912	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	155	ALA	0	-0.038	-0.019	47.105	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	156	LEU	0	0.003	0.001	46.434	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	157	ASP	-1	-0.878	-0.905	42.780	-0.084	-0.084	0.000	0.000	0.000	0.000
113	A	158	THR	0	0.062	0.029	38.927	0.002	0.002	0.000	0.000	0.000	0.000
114	A	159	SER	0	-0.071	-0.042	38.577	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	160	ALA	0	0.035	0.001	36.464	0.003	0.003	0.000	0.000	0.000	0.000
116	A	161	GLU	-1	-0.864	-0.914	38.599	-0.065	-0.065	0.000	0.000	0.000	0.000
117	A	162	ALA	0	0.019	0.017	41.793	0.004	0.004	0.000	0.000	0.000	0.000
118	A	163	GLN	0	0.038	-0.015	38.851	0.007	0.007	0.000	0.000	0.000	0.000
119	A	164	PHE	0	-0.035	0.001	41.767	0.004	0.004	0.000	0.000	0.000	0.000
120	A	165	GLN	0	-0.037	-0.033	43.406	0.005	0.005	0.000	0.000	0.000	0.000
121	A	166	LYS	1	0.829	0.909	43.978	0.078	0.078	0.000	0.000	0.000	0.000
122	A	167	SER	0	-0.037	-0.024	44.412	0.002	0.002	0.000	0.000	0.000	0.000
123	A	168	GLN	0	-0.058	-0.021	46.565	0.002	0.002	0.000	0.000	0.000	0.000
124	A	169	LEU	0	-0.056	-0.020	49.455	0.003	0.003	0.000	0.000	0.000	0.000
125	A	170	TYR	0	0.001	-0.009	51.183	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	171	MET	0	0.035	0.011	47.253	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	172	GLY	0	0.052	0.040	51.871	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	173	PRO	0	-0.088	-0.046	54.991	0.000	0.000	0.000	0.000	0.000	0.000
129	A	174	ASP	-1	-0.815	-0.898	53.752	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	175	LEU	0	-0.014	-0.017	53.165	0.001	0.001	0.000	0.000	0.000	0.000
131	A	176	ALA	0	-0.030	-0.012	55.790	0.001	0.001	0.000	0.000	0.000	0.000
132	A	177	ASP	-1	-0.981	-0.986	57.591	-0.034	-0.034	0.000	0.000	0.000	0.000
133	A	178	LEU	0	-0.106	-0.059	58.244	0.001	0.001	0.000	0.000	0.000	0.000
134	A	179	GLU	-1	-0.879	-0.929	61.291	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	180	ASP	-1	-0.843	-0.926	61.771	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	181	HIS	0	-0.068	-0.041	62.560	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	182	LEU	0	-0.036	-0.002	60.959	0.000	0.000	0.000	0.000	0.000	0.000
138	A	183	VAL	0	0.037	0.021	56.887	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	184	ASP	-1	-0.836	-0.923	58.504	-0.040	-0.040	0.000	0.000	0.000	0.000
140	A	185	SER	0	-0.086	-0.046	60.584	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	186	PHE	0	-0.018	-0.019	56.355	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	187	THR	0	0.064	0.031	55.493	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	188	SER	0	-0.040	-0.027	56.731	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	189	TYR	0	-0.108	-0.058	56.096	0.000	0.000	0.000	0.000	0.000	0.000
145	A	190	LEU	0	0.040	0.028	51.846	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	191	SER	0	0.059	0.034	54.543	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	192	ALA	0	-0.048	-0.025	55.852	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	193	ARG	1	0.723	0.827	54.023	0.049	0.049	0.000	0.000	0.000	0.000
149	A	194	GLY	0	-0.016	-0.001	52.716	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	195	VAL	0	-0.024	-0.007	49.081	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	196	ASN	0	0.013	-0.006	50.967	0.000	0.000	0.000	0.000	0.000	0.000
152	A	197	ASP	-1	-0.744	-0.891	49.551	-0.058	-0.058	0.000	0.000	0.000	0.000
153	A	198	THR	0	-0.058	-0.020	48.474	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	199	LEU	0	-0.033	-0.006	45.821	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	200	ALA	0	0.039	0.030	45.109	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	201	ASN	0	0.058	0.028	43.749	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	202	PHE	0	-0.004	-0.011	41.134	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	203	ILE	0	0.018	0.002	40.132	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	204	ASP	-1	-0.793	-0.865	39.166	-0.095	-0.095	0.000	0.000	0.000	0.000
160	A	205	GLN	0	-0.066	-0.040	38.049	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	206	PHE	0	-0.029	-0.030	36.213	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	207	SER	0	-0.031	-0.025	35.164	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	208	LEU	0	0.045	0.036	33.515	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	209	TRP	0	-0.018	-0.006	32.568	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	210	SER	0	-0.099	-0.068	31.531	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	211	GLU	-1	-0.866	-0.936	29.307	-0.155	-0.155	0.000	0.000	0.000	0.000
167	A	212	GLN	0	-0.018	-0.023	27.171	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	213	ALA	0	-0.007	-0.013	26.962	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	214	ASP	-1	-0.780	-0.894	25.448	-0.221	-0.221	0.000	0.000	0.000	0.000
170	A	215	TYR	0	-0.059	-0.034	21.154	-0.040	-0.040	0.000	0.000	0.000	0.000
171	A	216	GLU	-1	-0.799	-0.894	21.883	-0.244	-0.244	0.000	0.000	0.000	0.000
172	A	217	GLU	-1	-0.925	-0.948	21.248	-0.376	-0.376	0.000	0.000	0.000	0.000
173	A	218	TRP	0	0.019	0.013	17.706	-0.054	-0.054	0.000	0.000	0.000	0.000
174	A	219	LEU	0	0.004	0.009	17.380	-0.067	-0.067	0.000	0.000	0.000	0.000
175	A	220	SER	0	0.009	0.010	16.253	-0.082	-0.082	0.000	0.000	0.000	0.000
176	A	221	SER	0	-0.068	-0.065	16.243	-0.073	-0.073	0.000	0.000	0.000	0.000
177	A	222	ILE	0	-0.004	0.002	12.605	-0.088	-0.088	0.000	0.000	0.000	0.000
178	A	223	ASN	0	-0.007	-0.002	12.066	-0.086	-0.086	0.000	0.000	0.000	0.000
179	A	224	LYS	1	0.831	0.920	11.374	0.365	0.365	0.000	0.000	0.000	0.000
180	A	225	PHE	0	-0.046	-0.009	11.445	-0.044	-0.044	0.000	0.000	0.000	0.000
181	A	226	VAL	0	-0.054	-0.016	6.429	-0.149	-0.149	0.000	0.000	0.000	0.000
182	A	227	SER	0	-0.053	-0.029	7.253	-0.279	-0.279	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:ALA)