FMO DATABASE

FMODB ID: LNLM9

Calculation Name: 3AUF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AUF

Chain ID: A

ChEMBL ID:

UniProt ID: E5RXD0

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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2378336.02636
FMO2-HF: Nuclear repulsion	2297510.90741
FMO2-HF: Total energy	-80825.11895
FMO2-MP2: Total energy	-81061.476811

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:-11:SER)

Summations of interaction energy for fragment #1(A:-11:SER)

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.
1.991	3.69	-0.031	-0.822	-0.847	0

Interaction energy analysis for fragmet #1(A:-11:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.014

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].
3	A	-9	GLY	0	0.028	0.017	3.803	0.399	2.098	-0.031	-0.822	-0.847
4	A	-8	GLU	-1	-0.826	-0.916	4.807	2.595	2.595	0.000	0.000	0.000
5	A	-7	ASN	0	-0.034	-0.030	5.263	-0.415	-0.415	0.000	0.000	0.000
6	A	-6	LEU	0	-0.017	-0.003	7.907	0.068	0.068	0.000	0.000	0.000
7	A	-5	TYR	0	-0.018	-0.014	11.514	-0.007	-0.007	0.000	0.000	0.000
8	A	-4	PHE	0	-0.047	-0.007	9.651	-0.067	-0.067	0.000	0.000	0.000
9	A	-3	GLN	0	0.056	0.021	9.559	0.067	0.067	0.000	0.000	0.000
10	A	-2	GLY	0	-0.014	-0.013	9.435	-0.232	-0.232	0.000	0.000	0.000
11	A	-1	HIS	0	-0.036	-0.007	7.010	-0.727	-0.727	0.000	0.000	0.000
12	A	1	MET	0	-0.054	0.002	10.719	-0.236	-0.236	0.000	0.000	0.000
13	A	2	ILE	0	-0.014	0.000	13.686	-0.084	-0.084	0.000	0.000	0.000
14	A	3	ARG	1	0.795	0.880	16.757	-0.490	-0.490	0.000	0.000	0.000
15	A	4	ILE	0	0.037	0.007	19.212	-0.017	-0.017	0.000	0.000	0.000
16	A	5	GLY	0	0.042	0.026	22.327	-0.025	-0.025	0.000	0.000	0.000
17	A	6	VAL	0	-0.042	-0.021	25.770	0.002	0.002	0.000	0.000	0.000
18	A	7	LEU	0	0.026	0.026	27.908	-0.016	-0.016	0.000	0.000	0.000
19	A	8	ILE	0	-0.028	-0.011	31.172	0.001	0.001	0.000	0.000	0.000
20	A	9	SER	0	0.029	-0.011	33.822	-0.005	-0.005	0.000	0.000	0.000
21	A	10	GLY	0	-0.005	-0.020	36.660	-0.010	-0.010	0.000	0.000	0.000
22	A	11	SER	0	0.030	0.015	37.285	0.007	0.007	0.000	0.000	0.000
23	A	12	GLY	0	0.068	0.046	33.344	0.003	0.003	0.000	0.000	0.000
24	A	13	THR	0	-0.017	-0.014	32.538	0.005	0.005	0.000	0.000	0.000
25	A	14	ASN	0	0.084	0.013	28.179	0.017	0.017	0.000	0.000	0.000
26	A	15	LEU	0	-0.003	0.020	27.619	0.017	0.017	0.000	0.000	0.000
27	A	16	GLN	0	0.012	0.017	27.707	0.000	0.000	0.000	0.000	0.000
28	A	17	ALA	0	0.054	0.038	25.453	0.008	0.008	0.000	0.000	0.000
29	A	18	ILE	0	-0.020	-0.002	22.553	0.025	0.025	0.000	0.000	0.000
30	A	19	LEU	0	-0.011	-0.010	23.169	0.028	0.028	0.000	0.000	0.000
31	A	20	ASP	-1	-0.819	-0.912	24.478	0.249	0.249	0.000	0.000	0.000
32	A	21	GLY	0	-0.015	-0.004	21.306	0.010	0.010	0.000	0.000	0.000
33	A	22	CYS	0	-0.047	-0.010	19.580	0.048	0.048	0.000	0.000	0.000
34	A	23	ARG	1	0.838	0.920	20.299	-0.235	-0.235	0.000	0.000	0.000
35	A	24	GLU	-1	-0.891	-0.935	21.652	0.264	0.264	0.000	0.000	0.000
36	A	25	GLY	0	0.020	0.021	17.674	-0.004	-0.004	0.000	0.000	0.000
37	A	26	ARG	1	0.821	0.888	15.912	-0.278	-0.278	0.000	0.000	0.000
38	A	27	ILE	0	-0.052	-0.017	15.643	0.053	0.053	0.000	0.000	0.000
39	A	28	PRO	0	0.031	0.020	12.162	-0.069	-0.069	0.000	0.000	0.000
40	A	29	GLY	0	0.083	0.018	14.337	0.058	0.058	0.000	0.000	0.000
41	A	30	ARG	1	0.931	0.973	17.192	-0.454	-0.454	0.000	0.000	0.000
42	A	31	VAL	0	0.017	0.009	20.947	0.006	0.006	0.000	0.000	0.000
43	A	32	ALA	0	-0.065	-0.027	24.053	-0.016	-0.016	0.000	0.000	0.000
44	A	33	VAL	0	0.012	0.009	25.582	-0.022	-0.022	0.000	0.000	0.000
45	A	34	VAL	0	0.009	0.012	28.307	0.013	0.013	0.000	0.000	0.000
46	A	35	ILE	0	0.002	0.001	30.784	-0.013	-0.013	0.000	0.000	0.000
47	A	36	SER	0	-0.010	-0.025	33.547	0.004	0.004	0.000	0.000	0.000
48	A	37	ASP	-1	-0.843	-0.908	36.411	0.132	0.132	0.000	0.000	0.000
49	A	38	ARG	1	0.908	0.941	39.042	-0.128	-0.128	0.000	0.000	0.000
50	A	39	ALA	0	0.025	0.022	40.461	0.006	0.006	0.000	0.000	0.000
51	A	40	ASP	-1	-0.921	-0.961	42.231	0.108	0.108	0.000	0.000	0.000
52	A	41	ALA	0	-0.020	0.020	38.155	-0.001	-0.001	0.000	0.000	0.000
53	A	42	TYR	0	0.034	0.001	37.218	0.003	0.003	0.000	0.000	0.000
54	A	43	GLY	0	0.008	-0.008	34.934	0.005	0.005	0.000	0.000	0.000
55	A	44	LEU	0	0.033	0.002	34.244	0.011	0.011	0.000	0.000	0.000
56	A	45	GLU	-1	-0.833	-0.915	35.838	0.140	0.140	0.000	0.000	0.000
57	A	46	ARG	1	0.777	0.879	32.535	-0.166	-0.166	0.000	0.000	0.000
58	A	47	ALA	0	0.010	0.001	31.273	0.008	0.008	0.000	0.000	0.000
59	A	48	ARG	1	0.970	0.993	32.033	-0.135	-0.135	0.000	0.000	0.000
60	A	49	ARG	1	0.847	0.927	34.200	-0.137	-0.137	0.000	0.000	0.000
61	A	50	ALA	0	-0.049	-0.011	28.669	0.001	0.001	0.000	0.000	0.000
62	A	51	GLY	0	-0.016	-0.006	29.290	0.014	0.014	0.000	0.000	0.000
63	A	52	VAL	0	-0.051	-0.021	27.459	0.009	0.009	0.000	0.000	0.000
64	A	53	ASP	-1	-0.830	-0.879	30.101	0.182	0.182	0.000	0.000	0.000
65	A	54	ALA	0	-0.020	-0.015	31.748	0.009	0.009	0.000	0.000	0.000
66	A	55	LEU	0	-0.023	-0.023	33.862	-0.013	-0.013	0.000	0.000	0.000
67	A	56	HIS	0	-0.008	-0.004	36.227	-0.002	-0.002	0.000	0.000	0.000
68	A	57	MET	0	-0.052	-0.017	36.413	0.000	0.000	0.000	0.000	0.000
69	A	58	ASP	-1	-0.803	-0.910	39.545	0.105	0.105	0.000	0.000	0.000
70	A	59	PRO	0	-0.040	-0.040	40.698	-0.002	-0.002	0.000	0.000	0.000
71	A	60	ALA	0	-0.023	-0.002	42.976	-0.003	-0.003	0.000	0.000	0.000
72	A	61	ALA	0	-0.022	0.006	44.645	-0.004	-0.004	0.000	0.000	0.000
73	A	62	TYR	0	-0.023	-0.022	40.746	0.002	0.002	0.000	0.000	0.000
74	A	63	PRO	0	0.020	0.015	44.951	-0.002	-0.002	0.000	0.000	0.000
75	A	64	SER	0	0.030	0.006	43.958	-0.001	-0.001	0.000	0.000	0.000
76	A	65	ARG	1	0.966	0.970	40.991	-0.096	-0.096	0.000	0.000	0.000
77	A	66	THR	0	0.013	0.001	38.806	0.007	0.007	0.000	0.000	0.000
78	A	67	ALA	0	0.017	0.021	38.918	0.006	0.006	0.000	0.000	0.000
79	A	68	PHE	0	0.013	0.018	37.590	0.004	0.004	0.000	0.000	0.000
80	A	69	ASP	-1	-0.788	-0.925	34.161	0.169	0.169	0.000	0.000	0.000
81	A	70	ALA	0	-0.007	-0.003	34.680	0.011	0.011	0.000	0.000	0.000
82	A	71	ALA	0	0.040	0.029	35.288	0.006	0.006	0.000	0.000	0.000
83	A	72	LEU	0	-0.038	-0.022	33.228	0.007	0.007	0.000	0.000	0.000
84	A	73	ALA	0	0.043	-0.005	30.853	0.013	0.013	0.000	0.000	0.000
85	A	74	GLU	-1	-0.957	-0.963	30.706	0.156	0.156	0.000	0.000	0.000
86	A	75	ARG	1	0.933	0.963	32.052	-0.152	-0.152	0.000	0.000	0.000
87	A	76	LEU	0	-0.002	-0.014	27.807	0.011	0.011	0.000	0.000	0.000
88	A	77	GLN	0	0.018	0.002	27.373	0.009	0.009	0.000	0.000	0.000
89	A	78	ALA	0	-0.013	0.024	27.895	0.011	0.011	0.000	0.000	0.000
90	A	79	TYR	0	-0.105	-0.085	27.152	-0.002	-0.002	0.000	0.000	0.000
91	A	80	GLY	0	-0.069	-0.040	24.419	0.025	0.025	0.000	0.000	0.000
92	A	81	VAL	0	-0.069	-0.027	22.665	0.037	0.037	0.000	0.000	0.000
93	A	82	ASP	-1	-0.795	-0.870	18.318	0.532	0.532	0.000	0.000	0.000
94	A	83	LEU	0	-0.026	-0.011	18.438	0.007	0.007	0.000	0.000	0.000
95	A	84	VAL	0	0.035	0.025	21.181	-0.016	-0.016	0.000	0.000	0.000
96	A	85	CYS	0	-0.028	-0.004	22.649	0.013	0.013	0.000	0.000	0.000
97	A	86	LEU	0	0.001	0.002	25.359	-0.019	-0.019	0.000	0.000	0.000
98	A	87	ALA	0	0.039	0.007	28.557	0.004	0.004	0.000	0.000	0.000
99	A	88	GLY	0	-0.002	-0.011	30.277	-0.009	-0.009	0.000	0.000	0.000
100	A	89	TYR	0	0.017	0.000	32.662	-0.014	-0.014	0.000	0.000	0.000
101	A	90	MET	0	-0.027	-0.012	34.401	-0.003	-0.003	0.000	0.000	0.000
102	A	91	ARG	1	0.897	0.958	36.134	-0.138	-0.138	0.000	0.000	0.000
103	A	92	LEU	0	-0.006	-0.003	35.372	0.007	0.007	0.000	0.000	0.000
104	A	93	VAL	0	0.051	0.036	30.401	-0.003	-0.003	0.000	0.000	0.000
105	A	94	ARG	1	0.891	0.943	33.684	-0.128	-0.128	0.000	0.000	0.000
106	A	95	GLY	0	0.053	0.023	33.349	0.009	0.009	0.000	0.000	0.000
107	A	96	PRO	0	0.010	0.010	32.798	0.007	0.007	0.000	0.000	0.000
108	A	97	MET	0	0.040	0.045	29.255	0.010	0.010	0.000	0.000	0.000
109	A	98	LEU	0	-0.023	-0.013	28.762	0.015	0.015	0.000	0.000	0.000
110	A	99	THR	0	-0.060	-0.041	28.099	0.007	0.007	0.000	0.000	0.000
111	A	100	ALA	0	-0.028	-0.005	28.145	0.007	0.007	0.000	0.000	0.000
112	A	101	PHE	0	-0.029	-0.017	23.889	0.017	0.017	0.000	0.000	0.000
113	A	102	PRO	0	0.039	0.038	23.330	0.005	0.005	0.000	0.000	0.000
114	A	103	ASN	0	-0.039	-0.039	20.812	0.012	0.012	0.000	0.000	0.000
115	A	104	ARG	1	0.924	0.960	16.698	-0.472	-0.472	0.000	0.000	0.000
116	A	105	ILE	0	0.009	0.016	21.843	0.001	0.001	0.000	0.000	0.000
117	A	106	LEU	0	-0.007	-0.003	19.768	-0.009	-0.009	0.000	0.000	0.000
118	A	107	ASN	0	0.001	-0.015	24.241	-0.014	-0.014	0.000	0.000	0.000
119	A	108	ILE	0	-0.015	0.026	26.283	0.010	0.010	0.000	0.000	0.000
120	A	109	HIS	1	0.824	0.911	28.088	-0.156	-0.156	0.000	0.000	0.000
121	A	110	PRO	0	0.000	0.002	30.890	0.003	0.003	0.000	0.000	0.000
122	A	111	SER	0	0.019	-0.013	32.313	-0.008	-0.008	0.000	0.000	0.000
123	A	112	LEU	0	0.005	0.028	30.245	0.011	0.011	0.000	0.000	0.000
124	A	113	LEU	0	-0.005	0.013	29.583	-0.008	-0.008	0.000	0.000	0.000
125	A	114	PRO	0	0.009	-0.020	31.007	0.003	0.003	0.000	0.000	0.000
126	A	115	ALA	0	0.004	0.018	33.566	-0.005	-0.005	0.000	0.000	0.000
127	A	116	PHE	0	0.009	0.006	35.536	0.008	0.008	0.000	0.000	0.000
128	A	117	PRO	0	0.060	0.046	35.455	0.007	0.007	0.000	0.000	0.000
129	A	118	GLY	0	0.010	0.004	36.171	-0.007	-0.007	0.000	0.000	0.000
130	A	119	LEU	0	-0.021	-0.032	37.621	0.005	0.005	0.000	0.000	0.000
131	A	120	GLU	-1	-0.870	-0.935	39.805	0.084	0.084	0.000	0.000	0.000
132	A	121	ALA	0	0.034	0.027	36.783	-0.005	-0.005	0.000	0.000	0.000
133	A	122	GLN	0	0.046	0.015	36.738	-0.007	-0.007	0.000	0.000	0.000
134	A	123	ARG	1	0.843	0.911	39.691	-0.084	-0.084	0.000	0.000	0.000
135	A	124	GLN	0	-0.052	-0.027	39.817	-0.007	-0.007	0.000	0.000	0.000
136	A	125	ALA	0	-0.004	0.008	39.210	-0.004	-0.004	0.000	0.000	0.000
137	A	126	LEU	0	-0.010	-0.018	41.322	-0.004	-0.004	0.000	0.000	0.000
138	A	127	GLU	-1	-0.884	-0.942	44.251	0.068	0.068	0.000	0.000	0.000
139	A	128	HIS	0	-0.042	-0.012	43.256	-0.002	-0.002	0.000	0.000	0.000
140	A	129	GLY	0	0.019	0.019	44.991	-0.004	-0.004	0.000	0.000	0.000
141	A	130	VAL	0	-0.083	-0.032	39.463	-0.002	-0.002	0.000	0.000	0.000
142	A	131	LYS	1	0.903	0.928	41.222	-0.059	-0.059	0.000	0.000	0.000
143	A	132	VAL	0	-0.022	-0.005	34.692	0.001	0.001	0.000	0.000	0.000
144	A	133	ALA	0	0.011	0.008	35.763	-0.001	-0.001	0.000	0.000	0.000
145	A	134	GLY	0	0.032	0.001	31.909	0.001	0.001	0.000	0.000	0.000
146	A	135	CYS	0	-0.064	0.002	28.831	0.000	0.000	0.000	0.000	0.000
147	A	136	THR	0	0.012	-0.014	26.542	0.000	0.000	0.000	0.000	0.000
148	A	137	VAL	0	0.024	0.029	22.305	-0.003	-0.003	0.000	0.000	0.000
149	A	138	HIS	0	-0.027	-0.024	23.917	-0.005	-0.005	0.000	0.000	0.000
150	A	139	PHE	0	0.071	0.027	17.919	0.002	0.002	0.000	0.000	0.000
151	A	140	VAL	0	-0.043	-0.014	24.002	-0.026	-0.026	0.000	0.000	0.000
152	A	141	THR	0	0.006	0.000	27.161	0.007	0.007	0.000	0.000	0.000
153	A	142	ALA	0	0.000	-0.024	29.360	-0.003	-0.003	0.000	0.000	0.000
154	A	143	GLY	0	-0.012	0.020	32.743	-0.006	-0.006	0.000	0.000	0.000
155	A	144	VAL	0	-0.012	-0.025	32.867	0.010	0.010	0.000	0.000	0.000
156	A	145	ASP	-1	-0.851	-0.916	31.423	0.146	0.146	0.000	0.000	0.000
157	A	146	GLU	-1	-0.880	-0.945	31.474	0.118	0.118	0.000	0.000	0.000
158	A	147	GLY	0	-0.040	-0.011	27.451	-0.003	-0.003	0.000	0.000	0.000
159	A	148	PRO	0	-0.017	-0.015	22.989	-0.006	-0.006	0.000	0.000	0.000
160	A	149	ILE	0	-0.004	0.004	23.897	0.019	0.019	0.000	0.000	0.000
161	A	150	ILE	0	-0.024	-0.006	18.424	0.004	0.004	0.000	0.000	0.000
162	A	151	LEU	0	0.017	0.003	18.533	0.002	0.002	0.000	0.000	0.000
163	A	152	GLN	0	-0.054	-0.037	22.317	-0.014	-0.014	0.000	0.000	0.000
164	A	153	ALA	0	-0.011	0.007	25.336	0.003	0.003	0.000	0.000	0.000
165	A	154	ALA	0	0.008	0.003	27.662	-0.004	-0.004	0.000	0.000	0.000
166	A	155	VAL	0	-0.025	-0.013	31.196	0.001	0.001	0.000	0.000	0.000
167	A	156	PRO	0	0.008	0.006	34.111	-0.003	-0.003	0.000	0.000	0.000
168	A	157	VAL	0	-0.009	0.000	37.661	0.005	0.005	0.000	0.000	0.000
169	A	158	LEU	0	-0.043	-0.029	40.626	-0.004	-0.004	0.000	0.000	0.000
170	A	159	GLU	-1	-0.832	-0.916	43.461	0.057	0.057	0.000	0.000	0.000
171	A	160	GLY	0	-0.008	-0.008	47.142	-0.001	-0.001	0.000	0.000	0.000
172	A	161	ASP	-1	-0.742	-0.833	41.922	0.085	0.085	0.000	0.000	0.000
173	A	162	THR	0	-0.020	0.015	44.927	-0.001	-0.001	0.000	0.000	0.000
174	A	163	VAL	0	0.055	-0.012	42.471	0.004	0.004	0.000	0.000	0.000
175	A	164	GLU	-1	-0.883	-0.939	41.212	0.112	0.112	0.000	0.000	0.000
176	A	165	ASP	-1	-0.845	-0.914	40.997	0.086	0.086	0.000	0.000	0.000
177	A	166	LEU	0	-0.011	-0.001	37.943	0.005	0.005	0.000	0.000	0.000
178	A	167	ARG	1	0.843	0.899	37.526	-0.101	-0.101	0.000	0.000	0.000
179	A	168	ARG	1	0.930	0.959	36.219	-0.102	-0.102	0.000	0.000	0.000
180	A	169	ARG	1	0.800	0.883	35.283	-0.085	-0.085	0.000	0.000	0.000
181	A	170	ILE	0	0.000	0.003	32.494	0.006	0.006	0.000	0.000	0.000
182	A	171	LEU	0	-0.010	0.003	31.556	0.012	0.012	0.000	0.000	0.000
183	A	172	ALA	0	-0.038	-0.017	30.734	0.014	0.014	0.000	0.000	0.000
184	A	173	GLU	-1	-0.799	-0.895	28.152	0.178	0.178	0.000	0.000	0.000
185	A	174	GLU	-1	-0.891	-0.961	26.789	0.197	0.197	0.000	0.000	0.000
186	A	175	HIS	0	-0.017	-0.033	26.201	0.021	0.021	0.000	0.000	0.000
187	A	176	ARG	1	0.876	0.944	22.905	-0.194	-0.194	0.000	0.000	0.000
188	A	177	ILE	0	0.027	-0.009	22.040	0.032	0.032	0.000	0.000	0.000
189	A	178	TYR	0	-0.022	-0.014	21.571	0.034	0.034	0.000	0.000	0.000
190	A	179	PRO	0	0.000	-0.020	20.671	0.038	0.038	0.000	0.000	0.000
191	A	180	GLU	-1	-0.926	-0.956	17.091	0.430	0.430	0.000	0.000	0.000
192	A	181	ALA	0	0.022	0.006	16.576	0.069	0.069	0.000	0.000	0.000
193	A	182	ILE	0	-0.007	-0.008	17.039	0.048	0.048	0.000	0.000	0.000
194	A	183	ARG	1	0.906	0.966	11.884	-0.703	-0.703	0.000	0.000	0.000
195	A	184	LEU	0	-0.006	0.000	12.443	0.166	0.166	0.000	0.000	0.000
196	A	185	PHE	0	-0.030	-0.023	12.345	0.107	0.107	0.000	0.000	0.000
197	A	186	ALA	0	-0.003	-0.006	12.905	0.061	0.061	0.000	0.000	0.000
198	A	187	GLU	-1	-0.870	-0.945	8.198	1.480	1.480	0.000	0.000	0.000
199	A	188	GLY	0	-0.014	0.005	7.897	0.371	0.371	0.000	0.000	0.000
200	A	189	ARG	1	0.828	0.902	8.498	-0.976	-0.976	0.000	0.000	0.000
201	A	190	LEU	0	-0.033	0.005	10.812	-0.185	-0.185	0.000	0.000	0.000
202	A	191	VAL	0	0.015	0.006	13.374	0.012	0.012	0.000	0.000	0.000
203	A	192	ILE	0	-0.010	0.003	15.952	-0.048	-0.048	0.000	0.000	0.000
204	A	193	GLU	-1	-0.859	-0.931	19.263	0.137	0.137	0.000	0.000	0.000
205	A	194	GLY	0	0.002	0.006	21.894	-0.015	-0.015	0.000	0.000	0.000
206	A	195	ARG	1	0.887	0.931	25.019	-0.135	-0.135	0.000	0.000	0.000
207	A	196	ARG	1	0.927	0.950	23.084	-0.110	-0.110	0.000	0.000	0.000
208	A	197	VAL	0	0.046	0.020	17.929	0.010	0.010	0.000	0.000	0.000
209	A	198	ARG	1	0.862	0.942	13.720	-0.232	-0.232	0.000	0.000	0.000
210	A	199	ILE	0	0.003	-0.003	13.783	0.062	0.062	0.000	0.000	0.000
211	A	200	LEU	0	-0.037	-0.014	8.937	-0.085	-0.085	0.000	0.000	0.000
212	A	201	ASP	-1	-0.905	-0.938	7.852	0.336	0.336	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-11:SER)