FMO DATABASE

FMODB ID: 3JYVL

Calculation Name: 4ML1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ML1

Chain ID: A

ChEMBL ID:

UniProt ID: A6GV51

Base Structure: X-ray

Registration Date: 2023-09-24

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2064760.816029
FMO2-HF: Nuclear repulsion	1985041.424953
FMO2-HF: Total energy	-79719.391076
FMO2-MP2: Total energy	-79946.13216

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:ALA)

Summations of interaction energy for fragment #1(A:11: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.
-0.286	1.08	-0.019	-0.567	-0.781	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.019

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	13	LYS	1	0.934	0.974	3.790	0.026	1.392	-0.019	-0.567	-0.781	0.003
4	A	14	ILE	0	0.000	-0.009	5.970	0.399	0.399	0.000	0.000	0.000	0.000
5	A	15	GLU	-1	-0.942	-0.986	8.917	-0.556	-0.556	0.000	0.000	0.000	0.000
6	A	16	ASP	-1	-0.877	-0.938	11.842	-0.093	-0.093	0.000	0.000	0.000	0.000
7	A	17	ILE	0	-0.080	-0.039	12.389	0.041	0.041	0.000	0.000	0.000	0.000
8	A	18	VAL	0	-0.001	0.004	15.741	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.961	-0.966	19.375	0.031	0.031	0.000	0.000	0.000	0.000
10	A	20	LEU	0	0.008	-0.005	21.234	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	21	PRO	0	-0.034	-0.007	23.665	0.001	0.001	0.000	0.000	0.000	0.000
12	A	22	ILE	0	-0.036	-0.032	23.932	0.003	0.003	0.000	0.000	0.000	0.000
13	A	23	LYS	1	0.946	0.975	26.205	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	24	GLY	0	0.010	0.006	27.956	0.000	0.000	0.000	0.000	0.000	0.000
15	A	25	VAL	0	-0.005	-0.011	24.414	0.000	0.000	0.000	0.000	0.000	0.000
16	A	26	ARG	1	0.904	0.962	27.707	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	27	ALA	0	0.039	0.029	27.870	0.003	0.003	0.000	0.000	0.000	0.000
18	A	28	VAL	0	-0.032	-0.028	29.315	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	29	GLN	0	0.012	-0.007	31.632	0.002	0.002	0.000	0.000	0.000	0.000
20	A	30	SER	0	-0.042	-0.027	33.577	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	31	ASP	-1	-0.902	-0.940	34.518	0.085	0.085	0.000	0.000	0.000	0.000
22	A	32	GLY	0	0.007	0.003	34.290	0.003	0.003	0.000	0.000	0.000	0.000
23	A	33	GLN	0	-0.041	-0.010	30.034	0.017	0.017	0.000	0.000	0.000	0.000
24	A	34	ILE	0	-0.026	-0.026	27.656	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	35	MET	0	-0.019	0.002	27.361	0.010	0.010	0.000	0.000	0.000	0.000
26	A	36	PHE	0	0.013	0.001	23.914	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	37	LEU	0	0.005	0.013	27.039	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	38	SER	0	0.056	0.023	28.003	0.001	0.001	0.000	0.000	0.000	0.000
29	A	39	GLU	-1	-0.835	-0.931	29.435	0.048	0.048	0.000	0.000	0.000	0.000
30	A	40	ASN	0	-0.009	-0.008	32.152	0.002	0.002	0.000	0.000	0.000	0.000
31	A	41	GLY	0	-0.025	-0.014	32.913	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	42	ARG	1	0.916	0.980	30.484	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	43	PHE	0	0.012	-0.005	26.874	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	44	VAL	0	0.020	0.007	28.258	0.001	0.001	0.000	0.000	0.000	0.000
35	A	45	ILE	0	-0.008	0.000	21.613	0.000	0.000	0.000	0.000	0.000	0.000
36	A	46	SER	0	0.026	0.006	24.746	0.004	0.004	0.000	0.000	0.000	0.000
37	A	47	GLY	0	0.011	-0.006	21.858	0.009	0.009	0.000	0.000	0.000	0.000
38	A	48	GLN	0	-0.022	-0.010	19.266	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	49	ILE	0	0.017	0.024	19.284	0.019	0.019	0.000	0.000	0.000	0.000
40	A	50	TYR	0	0.001	-0.015	14.710	0.021	0.021	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.820	-0.902	17.660	0.211	0.211	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.004	-0.032	12.044	0.022	0.022	0.000	0.000	0.000	0.000
43	A	53	TRP	0	-0.019	0.001	15.580	0.013	0.013	0.000	0.000	0.000	0.000
44	A	54	SER	0	-0.027	-0.006	17.876	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	55	LYS	1	0.890	0.957	14.401	-0.321	-0.321	0.000	0.000	0.000	0.000
46	A	56	LYS	1	0.956	0.976	17.206	-0.192	-0.192	0.000	0.000	0.000	0.000
47	A	57	PRO	0	0.011	0.016	19.015	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	58	LEU	0	-0.047	-0.020	20.353	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	59	ASN	0	0.069	0.023	23.411	0.006	0.006	0.000	0.000	0.000	0.000
50	A	60	THR	0	0.019	0.004	25.874	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	61	MET	0	0.041	0.015	28.854	0.005	0.005	0.000	0.000	0.000	0.000
52	A	62	SER	0	-0.025	-0.001	31.271	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	63	GLN	0	0.060	0.026	24.914	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	64	MET	0	0.008	0.017	24.900	0.002	0.002	0.000	0.000	0.000	0.000
55	A	65	ARG	1	0.915	0.961	28.370	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	66	ASP	-1	-0.861	-0.924	27.958	0.119	0.119	0.000	0.000	0.000	0.000
57	A	67	VAL	0	0.033	0.010	24.145	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	68	ALA	0	-0.068	-0.019	27.290	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-0.976	-0.991	29.971	0.071	0.071	0.000	0.000	0.000	0.000
60	A	70	ARG	1	0.827	0.914	30.444	-0.093	-0.093	0.000	0.000	0.000	0.000
61	A	71	ILE	0	0.023	0.026	26.884	0.006	0.006	0.000	0.000	0.000	0.000
62	A	72	HIS	0	-0.066	-0.051	26.324	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	73	PHE	0	0.054	0.001	25.638	0.010	0.010	0.000	0.000	0.000	0.000
64	A	74	LYS	1	0.986	0.995	24.817	-0.074	-0.074	0.000	0.000	0.000	0.000
65	A	75	SER	0	-0.030	-0.011	23.956	0.008	0.008	0.000	0.000	0.000	0.000
66	A	76	MET	0	-0.028	0.003	20.988	0.016	0.016	0.000	0.000	0.000	0.000
67	A	77	GLY	0	-0.036	-0.015	20.338	0.008	0.008	0.000	0.000	0.000	0.000
68	A	78	MET	0	-0.050	-0.016	21.587	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	79	ASP	-1	-0.830	-0.923	23.879	0.062	0.062	0.000	0.000	0.000	0.000
70	A	80	VAL	0	0.033	0.006	26.787	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	81	ASP	-1	-0.840	-0.887	29.542	0.044	0.044	0.000	0.000	0.000	0.000
72	A	82	THR	0	-0.114	-0.054	25.948	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	83	LEU	0	-0.031	-0.008	26.700	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	84	ASN	0	-0.032	-0.021	30.167	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.029	-0.036	32.494	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	86	VAL	0	-0.023	0.002	35.379	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	87	SER	0	0.018	-0.003	38.330	0.003	0.003	0.000	0.000	0.000	0.000
78	A	88	MET	0	-0.040	-0.004	39.981	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	89	GLY	0	0.027	0.011	42.798	0.002	0.002	0.000	0.000	0.000	0.000
80	A	90	ARG	1	0.880	0.927	40.818	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	91	GLY	0	0.080	0.067	43.724	0.000	0.000	0.000	0.000	0.000	0.000
82	A	92	ASP	-1	-0.886	-0.925	40.918	0.046	0.046	0.000	0.000	0.000	0.000
83	A	93	LYS	1	0.885	0.958	38.728	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	94	GLU	-1	-0.858	-0.927	33.204	0.061	0.061	0.000	0.000	0.000	0.000
85	A	95	VAL	0	-0.016	0.003	36.481	0.003	0.003	0.000	0.000	0.000	0.000
86	A	96	VAL	0	0.008	0.021	32.253	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	97	VAL	0	-0.017	-0.023	35.512	0.000	0.000	0.000	0.000	0.000	0.000
88	A	98	PHE	0	0.021	0.036	30.119	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	99	VAL	0	0.018	-0.023	35.835	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.688	-0.812	38.022	0.016	0.016	0.000	0.000	0.000	0.000
91	A	101	PRO	0	0.023	-0.002	39.360	0.000	0.000	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.914	0.967	42.566	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	103	CYS	0	-0.046	0.004	41.908	0.002	0.002	0.000	0.000	0.000	0.000
94	A	104	ALA	0	0.056	0.030	44.532	0.001	0.001	0.000	0.000	0.000	0.000
95	A	105	VAL	0	0.008	0.007	44.782	0.001	0.001	0.000	0.000	0.000	0.000
96	A	107	HIS	0	0.026	0.000	44.094	0.001	0.001	0.000	0.000	0.000	0.000
97	A	108	GLN	0	-0.023	-0.020	47.045	0.000	0.000	0.000	0.000	0.000	0.000
98	A	109	LEU	0	-0.045	0.001	41.875	0.000	0.000	0.000	0.000	0.000	0.000
99	A	110	MET	0	0.006	0.001	43.352	0.001	0.001	0.000	0.000	0.000	0.000
100	A	111	GLY	0	-0.007	-0.006	45.795	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	ASP	-1	-0.830	-0.892	47.868	0.027	0.027	0.000	0.000	0.000	0.000
102	A	113	ALA	0	0.005	-0.005	44.836	0.001	0.001	0.000	0.000	0.000	0.000
103	A	114	LYS	1	0.960	0.985	46.762	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.092	-0.031	49.178	0.000	0.000	0.000	0.000	0.000	0.000
105	A	116	LEU	0	-0.040	-0.033	46.064	0.001	0.001	0.000	0.000	0.000	0.000
106	A	117	VAL	0	-0.009	-0.008	45.979	0.002	0.002	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.904	-0.940	46.488	0.030	0.030	0.000	0.000	0.000	0.000
108	A	119	ASP	-1	-0.926	-0.945	45.604	0.039	0.039	0.000	0.000	0.000	0.000
109	A	120	TYR	0	-0.123	-0.085	41.067	0.004	0.004	0.000	0.000	0.000	0.000
110	A	121	THR	0	-0.052	-0.037	39.190	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	122	PHE	0	-0.012	-0.017	39.197	0.004	0.004	0.000	0.000	0.000	0.000
112	A	123	LYS	1	0.817	0.878	34.202	-0.054	-0.054	0.000	0.000	0.000	0.000
113	A	124	PHE	0	0.018	-0.006	36.668	0.002	0.002	0.000	0.000	0.000	0.000
114	A	125	ILE	0	0.003	-0.004	31.235	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	126	VAL	0	-0.008	-0.002	35.147	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	127	ILE	0	0.022	-0.003	32.174	0.000	0.000	0.000	0.000	0.000	0.000
117	A	128	PRO	0	-0.050	-0.024	33.968	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	129	ALA	0	0.020	0.001	35.623	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	130	LEU	0	-0.062	-0.026	36.598	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	131	GLY	0	-0.001	0.013	38.533	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	132	ALA	0	0.037	0.002	39.433	0.000	0.000	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.804	-0.878	41.211	0.003	0.003	0.000	0.000	0.000	0.000
123	A	134	SER	0	-0.057	-0.070	39.872	0.000	0.000	0.000	0.000	0.000	0.000
124	A	135	ASN	0	0.030	0.001	35.654	0.001	0.001	0.000	0.000	0.000	0.000
125	A	136	ARG	1	0.848	0.912	38.694	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	137	LEU	0	0.023	0.008	41.359	0.000	0.000	0.000	0.000	0.000	0.000
127	A	138	ALA	0	0.050	0.022	36.828	0.001	0.001	0.000	0.000	0.000	0.000
128	A	139	LYS	1	0.951	0.977	35.565	0.005	0.005	0.000	0.000	0.000	0.000
129	A	140	ASN	0	0.007	0.006	38.231	0.000	0.000	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.043	0.028	38.333	0.000	0.000	0.000	0.000	0.000	0.000
131	A	142	TYR	0	0.012	0.008	30.677	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	143	CYS	0	-0.114	-0.071	35.919	0.001	0.001	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.015	0.016	38.828	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	145	LYS	1	0.953	0.964	40.857	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	146	ASP	-1	-0.862	-0.930	42.168	0.012	0.012	0.000	0.000	0.000	0.000
136	A	147	LYS	1	0.796	0.888	37.869	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	148	THR	0	-0.040	-0.022	42.520	0.002	0.002	0.000	0.000	0.000	0.000
138	A	149	HIS	0	0.062	0.036	45.409	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	ALA	0	-0.042	-0.026	42.054	0.000	0.000	0.000	0.000	0.000	0.000
140	A	151	LEU	0	-0.003	0.003	43.228	0.000	0.000	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.830	-0.922	44.656	0.018	0.018	0.000	0.000	0.000	0.000
142	A	153	ALA	0	-0.020	-0.010	45.950	0.000	0.000	0.000	0.000	0.000	0.000
143	A	154	LEU	0	-0.052	-0.034	40.921	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	155	MET	0	-0.043	-0.036	44.815	0.001	0.001	0.000	0.000	0.000	0.000
145	A	156	ASN	0	-0.029	0.000	47.227	0.001	0.001	0.000	0.000	0.000	0.000
146	A	157	ASN	0	-0.039	-0.005	47.419	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	158	THR	0	0.035	0.007	48.492	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.019	-0.002	42.181	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	160	GLY	0	-0.039	-0.014	45.757	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	161	SER	0	-0.051	-0.011	47.215	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	162	LEU	0	0.002	0.003	43.662	0.000	0.000	0.000	0.000	0.000	0.000
152	A	163	PRO	0	0.009	0.003	45.841	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	164	SER	0	-0.004	0.006	41.975	0.001	0.001	0.000	0.000	0.000	0.000
154	A	165	LYS	1	0.909	0.950	36.003	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	166	GLU	-1	-0.929	-0.959	41.258	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	167	THR	0	-0.022	-0.009	36.239	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	169	ASP	-1	-0.909	-0.944	35.250	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	170	PRO	0	0.000	0.008	32.357	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	171	GLY	0	0.062	0.034	31.263	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	172	GLN	0	-0.049	-0.045	32.260	0.004	0.004	0.000	0.000	0.000	0.000
161	A	173	TYR	0	-0.024	-0.009	28.631	0.002	0.002	0.000	0.000	0.000	0.000
162	A	174	ASP	-1	-0.796	-0.896	29.283	0.018	0.018	0.000	0.000	0.000	0.000
163	A	175	GLN	0	0.074	0.026	25.330	0.008	0.008	0.000	0.000	0.000	0.000
164	A	176	THR	0	0.050	0.047	27.341	0.007	0.007	0.000	0.000	0.000	0.000
165	A	177	LEU	0	-0.025	-0.028	29.236	0.004	0.004	0.000	0.000	0.000	0.000
166	A	178	LEU	0	-0.031	-0.017	24.907	0.003	0.003	0.000	0.000	0.000	0.000
167	A	179	THR	0	-0.008	-0.011	24.098	0.006	0.006	0.000	0.000	0.000	0.000
168	A	180	ALA	0	0.010	-0.001	25.562	0.008	0.008	0.000	0.000	0.000	0.000
169	A	181	HIS	0	-0.015	-0.011	26.421	0.005	0.005	0.000	0.000	0.000	0.000
170	A	182	PHE	0	-0.047	-0.017	17.884	0.004	0.004	0.000	0.000	0.000	0.000
171	A	183	ILE	0	-0.059	-0.039	22.713	0.009	0.009	0.000	0.000	0.000	0.000
172	A	184	GLY	0	0.039	0.029	24.510	0.006	0.006	0.000	0.000	0.000	0.000
173	A	185	ILE	0	-0.053	-0.015	27.379	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	186	GLU	-1	-0.881	-0.918	30.504	0.048	0.048	0.000	0.000	0.000	0.000
175	A	187	GLY	0	-0.043	-0.025	33.305	0.000	0.000	0.000	0.000	0.000	0.000
176	A	188	VAL	0	-0.028	0.013	36.184	0.002	0.002	0.000	0.000	0.000	0.000
177	A	189	PRO	0	-0.002	-0.049	38.685	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	190	PHE	0	-0.002	0.008	32.144	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	VAL	0	-0.033	-0.017	36.325	0.000	0.000	0.000	0.000	0.000	0.000
180	A	192	VAL	0	0.024	0.010	31.787	0.002	0.002	0.000	0.000	0.000	0.000
181	A	193	ALA	0	-0.009	-0.011	35.038	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	194	PRO	0	0.039	0.016	35.060	0.004	0.004	0.000	0.000	0.000	0.000
183	A	195	ASP	-1	-0.825	-0.901	34.640	0.075	0.075	0.000	0.000	0.000	0.000
184	A	196	GLY	0	0.052	0.008	32.075	0.006	0.006	0.000	0.000	0.000	0.000
185	A	197	ARG	1	0.793	0.893	32.621	-0.060	-0.060	0.000	0.000	0.000	0.000
186	A	198	VAL	0	0.050	0.041	31.835	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	199	SER	0	-0.073	-0.057	35.110	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	200	LYS	1	0.855	0.923	34.935	-0.048	-0.048	0.000	0.000	0.000	0.000
189	A	201	GLY	0	0.067	0.029	37.919	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	202	ARG	1	0.840	0.895	41.096	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	203	PRO	0	-0.002	0.012	42.025	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	204	LYS	1	0.950	0.972	44.664	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	205	ASN	0	0.058	0.033	47.816	0.000	0.000	0.000	0.000	0.000	0.000
194	A	206	LEU	0	0.047	0.028	42.933	0.002	0.002	0.000	0.000	0.000	0.000
195	A	207	LYS	1	1.018	1.011	45.308	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	208	SER	0	-0.008	-0.024	46.558	0.002	0.002	0.000	0.000	0.000	0.000
197	A	209	TRP	0	-0.009	-0.002	37.754	0.001	0.001	0.000	0.000	0.000	0.000
198	A	210	LEU	0	0.017	0.009	40.799	0.003	0.003	0.000	0.000	0.000	0.000
199	A	211	GLU	-1	-0.931	-0.937	41.655	0.047	0.047	0.000	0.000	0.000	0.000
200	A	212	SER	0	-0.081	-0.036	40.663	0.003	0.003	0.000	0.000	0.000	0.000

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