FMO DATABASE

FMODB ID: YVYY2

Calculation Name: 5HAW-A-Xray372

Preferred Name: Cell division protein ftsZ

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5HAW

Chain ID: A

ChEMBL ID: CHEMBL3999

UniProt ID: P0A9A6

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	OptH
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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2156819.376629
FMO2-HF: Nuclear repulsion	2079726.810599
FMO2-HF: Total energy	-77092.56603
FMO2-MP2: Total energy	-77319.382066

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:7:ILE)

Summations of interaction energy for fragment #1(A:7:ILE)

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.
-12.288	-7.734	3.727	-3.278	-5.004	0.01

Interaction energy analysis for fragmet #1(A:7:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / 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	9	ARG	1	1.010	1.014	3.652	-3.549	-1.233	-0.005	-1.017	-1.294	0.003
4	A	10	ARG	1	0.948	0.965	2.100	-3.070	-2.662	3.618	-1.664	-2.363	0.011
5	A	11	GLU	-1	-0.910	-0.965	2.986	-5.127	-3.488	0.114	-0.569	-1.184	-0.004
6	A	12	GLU	-1	-0.882	-0.937	4.283	0.538	0.729	0.000	-0.028	-0.163	0.000
7	A	13	ILE	0	-0.046	-0.018	6.894	-0.213	-0.213	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.029	-0.013	5.721	-0.138	-0.138	0.000	0.000	0.000	0.000
9	A	15	GLN	0	0.049	0.022	8.262	-0.121	-0.121	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.028	0.022	10.227	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.050	-0.032	11.665	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	18	ALA	0	-0.002	-0.014	12.510	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.847	-0.919	14.249	0.030	0.030	0.000	0.000	0.000	0.000
14	A	20	MET	0	-0.050	-0.015	16.222	0.019	0.019	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.062	-0.032	15.991	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.869	-0.930	18.661	-0.102	-0.102	0.000	0.000	0.000	0.000
17	A	23	SER	0	0.011	0.025	20.392	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	24	ASN	0	0.046	-0.003	22.695	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.938	-0.971	20.763	0.133	0.133	0.000	0.000	0.000	0.000
20	A	26	GLY	0	-0.004	0.012	21.522	0.012	0.012	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.046	-0.010	22.358	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	28	SER	0	-0.083	-0.047	24.498	0.001	0.001	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.956	0.985	22.605	-0.158	-0.158	0.000	0.000	0.000	0.000
24	A	30	ILE	0	0.075	0.046	17.195	0.006	0.006	0.000	0.000	0.000	0.000
25	A	31	THR	0	-0.059	-0.040	19.252	0.025	0.025	0.000	0.000	0.000	0.000
26	A	32	THR	0	0.024	-0.029	16.966	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	33	ALA	0	0.020	0.019	18.035	0.030	0.030	0.000	0.000	0.000	0.000
28	A	34	LYS	1	0.932	0.962	20.109	-0.144	-0.144	0.000	0.000	0.000	0.000
29	A	35	LEU	0	0.066	0.035	12.673	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	36	ALA	0	-0.014	-0.009	15.204	0.031	0.031	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.952	0.973	16.263	-0.182	-0.182	0.000	0.000	0.000	0.000
32	A	38	GLN	0	-0.038	-0.007	15.224	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.026	-0.013	11.213	0.010	0.010	0.000	0.000	0.000	0.000
34	A	40	GLY	0	-0.001	0.022	13.902	0.017	0.017	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.071	-0.039	12.713	0.047	0.047	0.000	0.000	0.000	0.000
36	A	42	SER	0	0.018	0.007	15.876	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.779	-0.901	15.904	0.416	0.416	0.000	0.000	0.000	0.000
38	A	44	ALA	0	-0.011	-0.005	15.959	0.061	0.061	0.000	0.000	0.000	0.000
39	A	45	ALA	0	-0.015	-0.006	12.806	0.071	0.071	0.000	0.000	0.000	0.000
40	A	46	LEU	0	0.024	0.008	11.328	0.254	0.254	0.000	0.000	0.000	0.000
41	A	47	TYR	0	-0.009	-0.016	10.997	0.172	0.172	0.000	0.000	0.000	0.000
42	A	48	ARG	1	0.907	0.979	9.898	-1.033	-1.033	0.000	0.000	0.000	0.000
43	A	49	HIS	0	-0.047	-0.034	6.021	0.484	0.484	0.000	0.000	0.000	0.000
44	A	50	PHE	0	-0.011	-0.002	6.226	0.104	0.104	0.000	0.000	0.000	0.000
45	A	51	PRO	0	0.019	0.012	10.285	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	52	SER	0	0.022	-0.004	13.279	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.917	0.937	13.454	-0.213	-0.213	0.000	0.000	0.000	0.000
48	A	54	THR	0	0.044	0.011	14.438	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.974	0.982	11.371	-0.417	-0.417	0.000	0.000	0.000	0.000
50	A	56	MET	0	-0.031	0.018	10.019	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	57	PHE	0	0.048	0.011	11.054	-0.076	-0.076	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.830	-0.905	12.931	0.129	0.129	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.004	0.020	9.019	-0.058	-0.058	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.005	-0.006	9.823	-0.129	-0.129	0.000	0.000	0.000	0.000
55	A	61	ILE	0	-0.008	-0.015	11.961	-0.054	-0.054	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.944	-0.970	10.562	-0.100	-0.100	0.000	0.000	0.000	0.000
57	A	63	PHE	0	0.009	0.016	10.667	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	64	ILE	0	-0.002	-0.006	12.468	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.861	-0.928	15.995	-0.096	-0.096	0.000	0.000	0.000	0.000
60	A	66	GLU	-1	-0.906	-0.944	13.373	-0.341	-0.341	0.000	0.000	0.000	0.000
61	A	67	SER	0	-0.058	-0.025	14.321	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	68	LEU	0	0.011	0.004	16.516	0.010	0.010	0.000	0.000	0.000	0.000
63	A	69	MET	0	-0.003	-0.003	19.665	0.012	0.012	0.000	0.000	0.000	0.000
64	A	70	SER	0	-0.038	-0.008	17.530	0.009	0.009	0.000	0.000	0.000	0.000
65	A	71	ARG	1	0.865	0.923	16.101	0.358	0.358	0.000	0.000	0.000	0.000
66	A	72	ILE	0	0.043	0.017	22.025	0.013	0.013	0.000	0.000	0.000	0.000
67	A	73	ASN	0	0.006	-0.001	22.546	0.023	0.023	0.000	0.000	0.000	0.000
68	A	74	ARG	1	0.965	1.005	19.362	0.281	0.281	0.000	0.000	0.000	0.000
69	A	75	ILE	0	-0.012	-0.001	25.271	0.009	0.009	0.000	0.000	0.000	0.000
70	A	76	PHE	0	-0.052	-0.022	27.986	0.010	0.010	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.872	-0.936	27.436	-0.137	-0.137	0.000	0.000	0.000	0.000
72	A	78	GLU	-1	-0.990	-1.000	26.192	-0.194	-0.194	0.000	0.000	0.000	0.000
73	A	79	GLU	-1	-0.932	-0.963	30.290	-0.121	-0.121	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.849	0.915	32.573	0.127	0.127	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.816	-0.910	36.055	-0.074	-0.074	0.000	0.000	0.000	0.000
76	A	82	THR	0	-0.006	-0.039	36.302	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	83	LEU	0	-0.024	-0.019	36.536	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	84	ASN	0	-0.056	-0.031	34.173	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	85	ARG	1	0.835	0.914	32.368	0.094	0.094	0.000	0.000	0.000	0.000
80	A	86	ILE	0	0.000	0.002	31.707	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	87	ARG	1	0.960	0.988	32.495	0.103	0.103	0.000	0.000	0.000	0.000
82	A	88	LEU	0	0.010	0.003	29.020	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.024	0.019	27.612	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	90	MET	0	-0.042	-0.016	27.835	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	91	GLN	0	-0.003	-0.005	27.670	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	92	LEU	0	0.008	0.010	21.835	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.017	-0.008	24.142	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.020	-0.005	24.887	0.001	0.001	0.000	0.000	0.000	0.000
89	A	95	ALA	0	0.034	0.008	25.151	0.003	0.003	0.000	0.000	0.000	0.000
90	A	96	PHE	0	-0.037	-0.009	16.863	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.032	0.010	21.115	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.837	-0.902	22.798	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.892	0.956	17.760	0.239	0.239	0.000	0.000	0.000	0.000
94	A	100	ASN	0	-0.070	-0.044	16.836	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	101	PRO	0	0.084	0.049	19.392	0.014	0.014	0.000	0.000	0.000	0.000
96	A	102	GLY	0	0.038	0.008	18.349	0.015	0.015	0.000	0.000	0.000	0.000
97	A	103	LEU	0	0.008	-0.006	13.902	0.023	0.023	0.000	0.000	0.000	0.000
98	A	104	THR	0	0.023	0.017	17.943	0.006	0.006	0.000	0.000	0.000	0.000
99	A	105	ARG	1	0.848	0.917	20.974	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	106	ILE	0	-0.042	-0.016	16.040	0.018	0.018	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.005	0.002	20.179	0.006	0.006	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.019	0.013	22.112	0.008	0.008	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.026	0.019	23.520	0.005	0.005	0.000	0.000	0.000	0.000
104	A	110	HIS	0	-0.037	-0.049	24.635	0.015	0.015	0.000	0.000	0.000	0.000
105	A	111	ALA	0	0.016	0.003	20.268	0.012	0.012	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.012	-0.012	18.462	0.022	0.022	0.000	0.000	0.000	0.000
107	A	113	MET	0	-0.020	0.010	21.959	0.009	0.009	0.000	0.000	0.000	0.000
108	A	114	PHE	0	-0.055	-0.024	22.379	0.009	0.009	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-0.877	-0.922	18.709	0.240	0.240	0.000	0.000	0.000	0.000
110	A	116	ASN	0	0.002	-0.017	20.903	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.894	-0.956	22.064	0.063	0.063	0.000	0.000	0.000	0.000
112	A	118	ARG	1	0.863	0.928	16.458	-0.176	-0.176	0.000	0.000	0.000	0.000
113	A	119	LEU	0	-0.074	-0.035	16.986	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	120	ARG	1	0.963	0.975	20.354	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.855	-0.913	23.386	0.028	0.028	0.000	0.000	0.000	0.000
116	A	122	ARG	1	0.820	0.898	14.699	0.018	0.018	0.000	0.000	0.000	0.000
117	A	123	ILE	0	-0.009	0.002	19.168	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	124	ASN	0	0.028	0.005	22.228	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	125	GLN	0	-0.030	-0.014	22.785	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	126	LEU	0	-0.023	0.000	19.752	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	127	PHE	0	0.056	0.012	23.126	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.787	-0.880	26.354	-0.047	-0.047	0.000	0.000	0.000	0.000
123	A	129	ARG	1	0.926	0.963	19.788	0.123	0.123	0.000	0.000	0.000	0.000
124	A	130	ILE	0	0.014	0.004	23.670	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.853	-0.940	27.295	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	132	THR	0	-0.064	-0.044	29.501	0.003	0.003	0.000	0.000	0.000	0.000
127	A	133	SER	0	0.000	-0.003	27.879	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	134	LEU	0	0.003	0.004	30.338	0.000	0.000	0.000	0.000	0.000	0.000
129	A	135	ARG	1	0.831	0.922	32.866	0.050	0.050	0.000	0.000	0.000	0.000
130	A	136	GLN	0	-0.050	-0.024	31.516	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	137	ILE	0	0.010	0.012	31.023	0.001	0.001	0.000	0.000	0.000	0.000
132	A	138	LEU	0	-0.021	-0.005	35.144	0.002	0.002	0.000	0.000	0.000	0.000
133	A	139	ARG	1	0.931	0.954	36.917	0.052	0.052	0.000	0.000	0.000	0.000
134	A	140	GLU	-1	-0.822	-0.888	35.885	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	141	ARG	1	0.919	0.979	39.730	0.059	0.059	0.000	0.000	0.000	0.000
136	A	142	LYS	1	0.890	0.946	42.132	0.047	0.047	0.000	0.000	0.000	0.000
137	A	142	LEU	0	-0.022	-0.012	41.202	0.002	0.002	0.000	0.000	0.000	0.000
138	A	142	ARG	1	0.836	0.913	36.024	0.088	0.088	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.805	-0.883	40.996	-0.070	-0.070	0.000	0.000	0.000	0.000
140	A	142	GLY	0	-0.005	0.005	45.237	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.913	0.970	46.926	0.053	0.053	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.011	-0.015	46.410	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	149	PHE	0	0.007	0.007	40.840	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	150	PRO	0	-0.090	-0.037	45.799	0.002	0.002	0.000	0.000	0.000	0.000
145	A	151	VAL	0	0.017	-0.009	43.583	0.002	0.002	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.809	-0.901	42.874	-0.037	-0.037	0.000	0.000	0.000	0.000
147	A	153	GLU	-1	-0.846	-0.935	39.782	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	154	ASN	0	-0.007	-0.024	38.395	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	155	ILE	0	-0.007	0.012	38.533	0.000	0.000	0.000	0.000	0.000	0.000
150	A	156	LEU	0	-0.009	-0.006	39.169	0.000	0.000	0.000	0.000	0.000	0.000
151	A	157	ALA	0	0.004	-0.003	34.794	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	158	ALA	0	0.067	0.040	34.830	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	159	GLN	0	-0.060	-0.028	35.826	0.003	0.003	0.000	0.000	0.000	0.000
154	A	160	LEU	0	-0.046	-0.025	34.467	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	161	LEU	0	0.033	0.015	28.432	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	162	GLY	0	0.075	0.045	31.752	0.001	0.001	0.000	0.000	0.000	0.000
157	A	163	GLN	0	-0.028	-0.010	33.986	0.006	0.006	0.000	0.000	0.000	0.000
158	A	164	VAL	0	-0.009	-0.015	28.105	0.000	0.000	0.000	0.000	0.000	0.000
159	A	165	GLU	-1	-0.881	-0.948	28.707	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	166	GLY	0	-0.004	0.003	30.326	0.005	0.005	0.000	0.000	0.000	0.000
161	A	167	SER	0	-0.067	-0.041	31.001	0.004	0.004	0.000	0.000	0.000	0.000
162	A	168	LEU	0	0.005	0.008	24.946	0.000	0.000	0.000	0.000	0.000	0.000
163	A	169	ASN	0	0.025	0.001	28.094	0.004	0.004	0.000	0.000	0.000	0.000
164	A	170	ARG	1	0.865	0.936	30.022	0.035	0.035	0.000	0.000	0.000	0.000
165	A	171	PHE	0	0.032	0.039	24.190	0.006	0.006	0.000	0.000	0.000	0.000
166	A	172	VAL	0	0.004	0.005	25.041	0.003	0.003	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.939	0.966	27.693	0.017	0.017	0.000	0.000	0.000	0.000
168	A	174	SER	0	-0.107	-0.037	30.967	0.002	0.002	0.000	0.000	0.000	0.000
169	A	175	ASP	-1	-0.879	-0.940	28.426	0.007	0.007	0.000	0.000	0.000	0.000
170	A	176	PHE	0	-0.040	-0.030	23.159	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	177	LYS	1	0.965	0.992	28.245	0.028	0.028	0.000	0.000	0.000	0.000
172	A	178	TYR	0	-0.141	-0.097	31.759	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	179	LEU	0	0.027	0.018	28.591	0.001	0.001	0.000	0.000	0.000	0.000
174	A	180	PRO	0	-0.003	-0.003	26.937	0.003	0.003	0.000	0.000	0.000	0.000
175	A	181	THR	0	-0.044	-0.055	28.395	0.001	0.001	0.000	0.000	0.000	0.000
176	A	182	ALA	0	-0.039	-0.002	31.190	0.001	0.001	0.000	0.000	0.000	0.000
177	A	183	ASN	0	0.031	0.021	34.296	0.001	0.001	0.000	0.000	0.000	0.000
178	A	184	PHE	0	-0.012	-0.009	33.305	0.001	0.001	0.000	0.000	0.000	0.000
179	A	185	ASP	-1	-0.893	-0.947	35.380	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	186	GLU	-1	-0.819	-0.918	37.533	-0.056	-0.056	0.000	0.000	0.000	0.000
181	A	187	TYR	0	-0.044	-0.023	36.749	0.002	0.002	0.000	0.000	0.000	0.000
182	A	188	TRP	0	0.020	-0.008	36.883	0.001	0.001	0.000	0.000	0.000	0.000
183	A	189	ALA	0	0.003	0.020	39.006	0.001	0.001	0.000	0.000	0.000	0.000
184	A	190	LEU	0	-0.031	-0.016	42.204	0.002	0.002	0.000	0.000	0.000	0.000
185	A	191	LEU	0	-0.003	0.007	39.045	0.002	0.002	0.000	0.000	0.000	0.000
186	A	192	SER	0	-0.052	-0.046	40.728	0.002	0.002	0.000	0.000	0.000	0.000
187	A	193	ALA	0	0.002	0.007	42.651	0.001	0.001	0.000	0.000	0.000	0.000
188	A	194	GLN	0	-0.024	-0.017	45.565	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	ILE	0	-0.069	-0.024	40.362	0.002	0.002	0.000	0.000	0.000	0.000
190	A	196	LYS	1	0.953	0.981	44.285	0.038	0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ILE)