FMO DATABASE

FMODB ID: LJY89

Calculation Name: 3L8I-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L8I

Chain ID: D

ChEMBL ID:

UniProt ID: Q9BUL8

Base Structure: X-ray

Registration Date: 2023-06-19

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2247170.22983
FMO2-HF: Nuclear repulsion	2164448.281828
FMO2-HF: Total energy	-82721.948002
FMO2-MP2: Total energy	-82963.357192

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(D:8:MET)

Summations of interaction energy for fragment #1(D:8:MET)

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.
-16.599	-6.897	2.073	-5.107	-6.668	-0.022

Interaction energy analysis for fragmet #1(D:8:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.013

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	D	10	ASN	0	0.006	-0.005	2.191	-6.061	-1.412	1.328	-2.489	-3.489	0.005
4	D	11	GLU	-1	-0.863	-0.950	2.648	-12.920	-8.054	0.746	-2.597	-3.015	-0.027
5	D	12	ALA	0	-0.025	0.002	4.662	0.782	0.969	-0.001	-0.021	-0.164	0.000
6	D	13	GLU	-1	-1.016	-0.995	6.331	1.425	1.425	0.000	0.000	0.000	0.000
7	D	14	THR	0	-0.062	-0.009	6.903	0.256	0.256	0.000	0.000	0.000	0.000
8	D	15	THR	0	0.009	0.003	9.385	-0.217	-0.217	0.000	0.000	0.000	0.000
9	D	16	SER	0	0.065	0.030	10.621	0.085	0.085	0.000	0.000	0.000	0.000
10	D	17	MET	0	0.012	-0.004	12.563	0.097	0.097	0.000	0.000	0.000	0.000
11	D	18	VAL	0	0.001	0.003	13.932	0.083	0.083	0.000	0.000	0.000	0.000
12	D	19	SER	0	0.037	-0.008	14.505	0.004	0.004	0.000	0.000	0.000	0.000
13	D	20	MET	0	-0.076	-0.033	16.670	0.058	0.058	0.000	0.000	0.000	0.000
14	D	21	PRO	0	0.049	0.014	19.533	0.039	0.039	0.000	0.000	0.000	0.000
15	D	22	LEU	0	0.026	0.026	18.282	0.039	0.039	0.000	0.000	0.000	0.000
16	D	23	TYR	0	-0.008	-0.018	17.045	0.021	0.021	0.000	0.000	0.000	0.000
17	D	24	ALA	0	-0.024	-0.011	22.473	0.026	0.026	0.000	0.000	0.000	0.000
18	D	25	VAL	0	-0.019	-0.009	24.724	0.019	0.019	0.000	0.000	0.000	0.000
19	D	26	MET	0	0.003	0.012	24.061	0.017	0.017	0.000	0.000	0.000	0.000
20	D	27	TYR	0	-0.002	-0.013	20.503	0.024	0.024	0.000	0.000	0.000	0.000
21	D	28	PRO	0	-0.024	-0.005	26.097	0.017	0.017	0.000	0.000	0.000	0.000
22	D	29	VAL	0	0.067	0.046	29.146	0.013	0.013	0.000	0.000	0.000	0.000
23	D	30	PHE	0	-0.009	-0.020	24.572	0.010	0.010	0.000	0.000	0.000	0.000
24	D	31	ASN	0	0.029	0.001	28.166	0.010	0.010	0.000	0.000	0.000	0.000
25	D	32	GLU	-1	-1.036	-1.005	31.177	-0.079	-0.079	0.000	0.000	0.000	0.000
26	D	33	LEU	0	-0.037	-0.005	31.812	0.007	0.007	0.000	0.000	0.000	0.000
27	D	34	GLU	-1	-0.873	-0.929	30.476	-0.072	-0.072	0.000	0.000	0.000	0.000
28	D	35	ARG	1	0.891	0.944	34.101	0.069	0.069	0.000	0.000	0.000	0.000
29	D	36	VAL	0	0.000	-0.001	37.670	0.004	0.004	0.000	0.000	0.000	0.000
30	D	37	ASN	0	0.004	-0.003	36.183	0.005	0.005	0.000	0.000	0.000	0.000
31	D	38	LEU	0	0.067	0.032	33.432	-0.006	-0.006	0.000	0.000	0.000	0.000
32	D	39	SER	0	0.028	0.019	32.560	-0.005	-0.005	0.000	0.000	0.000	0.000
33	D	40	ALA	0	-0.005	0.001	31.767	-0.006	-0.006	0.000	0.000	0.000	0.000
34	D	41	ALA	0	0.053	0.017	30.385	-0.010	-0.010	0.000	0.000	0.000	0.000
35	D	42	GLN	0	-0.002	0.009	28.044	-0.012	-0.012	0.000	0.000	0.000	0.000
36	D	43	THR	0	-0.007	-0.011	26.688	-0.010	-0.010	0.000	0.000	0.000	0.000
37	D	44	LEU	0	-0.008	-0.003	26.280	-0.014	-0.014	0.000	0.000	0.000	0.000
38	D	45	ARG	1	0.863	0.932	23.495	0.095	0.095	0.000	0.000	0.000	0.000
39	D	46	ALA	0	0.008	-0.001	22.305	-0.026	-0.026	0.000	0.000	0.000	0.000
40	D	47	ALA	0	-0.020	-0.006	21.202	-0.025	-0.025	0.000	0.000	0.000	0.000
41	D	48	PHE	0	0.026	-0.002	21.125	-0.021	-0.021	0.000	0.000	0.000	0.000
42	D	49	ILE	0	-0.038	-0.007	17.353	-0.043	-0.043	0.000	0.000	0.000	0.000
43	D	50	LYS	1	0.907	0.949	16.650	0.176	0.176	0.000	0.000	0.000	0.000
44	D	51	ALA	0	0.042	0.019	15.964	-0.056	-0.056	0.000	0.000	0.000	0.000
45	D	52	GLU	-1	-0.729	-0.813	15.141	-0.570	-0.570	0.000	0.000	0.000	0.000
46	D	53	LYS	1	0.934	0.964	10.986	0.439	0.439	0.000	0.000	0.000	0.000
47	D	54	GLU	-1	-1.001	-0.992	11.115	-0.557	-0.557	0.000	0.000	0.000	0.000
48	D	55	ASN	0	-0.048	-0.022	11.454	-0.162	-0.162	0.000	0.000	0.000	0.000
49	D	56	PRO	0	0.010	0.007	10.044	0.101	0.101	0.000	0.000	0.000	0.000
50	D	57	GLY	0	0.015	-0.002	13.264	-0.002	-0.002	0.000	0.000	0.000	0.000
51	D	58	LEU	0	0.026	0.027	16.467	0.072	0.072	0.000	0.000	0.000	0.000
52	D	59	THR	0	-0.044	-0.068	18.545	0.067	0.067	0.000	0.000	0.000	0.000
53	D	60	GLN	0	0.042	0.012	19.768	0.043	0.043	0.000	0.000	0.000	0.000
54	D	61	ASP	-1	-0.907	-0.945	19.741	-0.320	-0.320	0.000	0.000	0.000	0.000
55	D	62	ILE	0	-0.044	-0.030	22.516	0.034	0.034	0.000	0.000	0.000	0.000
56	D	63	ILE	0	-0.008	-0.011	24.430	0.026	0.026	0.000	0.000	0.000	0.000
57	D	64	MET	0	0.001	-0.006	24.772	0.024	0.024	0.000	0.000	0.000	0.000
58	D	65	LYS	1	0.948	0.986	25.769	0.210	0.210	0.000	0.000	0.000	0.000
59	D	66	ILE	0	-0.019	-0.008	28.505	0.014	0.014	0.000	0.000	0.000	0.000
60	D	67	LEU	0	-0.050	-0.032	29.226	0.013	0.013	0.000	0.000	0.000	0.000
61	D	68	GLU	-1	-0.949	-0.958	30.987	-0.136	-0.136	0.000	0.000	0.000	0.000
62	D	69	LYS	1	0.938	0.970	33.055	0.120	0.120	0.000	0.000	0.000	0.000
63	D	70	LYS	1	0.997	1.006	35.476	0.110	0.110	0.000	0.000	0.000	0.000
64	D	71	SER	0	-0.026	-0.022	37.092	0.004	0.004	0.000	0.000	0.000	0.000
65	D	72	VAL	0	0.053	0.028	38.812	0.005	0.005	0.000	0.000	0.000	0.000
66	D	73	GLU	-1	-0.891	-0.953	36.553	-0.087	-0.087	0.000	0.000	0.000	0.000
67	D	74	VAL	0	-0.090	-0.029	39.589	0.004	0.004	0.000	0.000	0.000	0.000
68	D	75	ASN	0	0.050	0.010	42.089	0.004	0.004	0.000	0.000	0.000	0.000
69	D	76	PHE	0	0.015	0.008	41.817	0.004	0.004	0.000	0.000	0.000	0.000
70	D	77	THR	0	-0.017	-0.018	41.462	0.003	0.003	0.000	0.000	0.000	0.000
71	D	78	GLU	-1	-0.903	-0.956	44.072	-0.054	-0.054	0.000	0.000	0.000	0.000
72	D	79	SER	0	-0.030	-0.017	46.689	0.004	0.004	0.000	0.000	0.000	0.000
73	D	80	LEU	0	-0.004	-0.002	43.758	0.002	0.002	0.000	0.000	0.000	0.000
74	D	81	LEU	0	-0.055	-0.011	47.507	0.002	0.002	0.000	0.000	0.000	0.000
75	D	82	ARG	1	0.817	0.878	49.788	0.049	0.049	0.000	0.000	0.000	0.000
76	D	83	MET	0	0.016	0.012	50.300	0.002	0.002	0.000	0.000	0.000	0.000
77	D	84	ALA	0	-0.019	0.002	51.139	0.001	0.001	0.000	0.000	0.000	0.000
78	D	85	ALA	0	-0.064	-0.030	52.686	0.002	0.002	0.000	0.000	0.000	0.000
79	D	86	ASP	-1	-0.871	-0.932	54.794	-0.038	-0.038	0.000	0.000	0.000	0.000
80	D	87	ASP	-1	-0.952	-0.960	51.965	-0.042	-0.042	0.000	0.000	0.000	0.000
81	D	88	VAL	0	-0.074	-0.046	54.788	0.000	0.000	0.000	0.000	0.000	0.000
82	D	89	GLU	-1	-0.938	-1.002	57.521	-0.027	-0.027	0.000	0.000	0.000	0.000
83	D	90	GLU	-1	-0.848	-0.892	53.099	-0.033	-0.033	0.000	0.000	0.000	0.000
84	D	91	TYR	0	-0.140	-0.108	49.018	-0.001	-0.001	0.000	0.000	0.000	0.000
85	D	92	MET	0	-0.020	0.000	55.259	0.001	0.001	0.000	0.000	0.000	0.000
86	D	93	ILE	0	-0.010	-0.009	58.188	0.001	0.001	0.000	0.000	0.000	0.000
87	D	94	GLU	-1	-0.928	-0.953	58.948	-0.024	-0.024	0.000	0.000	0.000	0.000
88	D	95	ARG	1	0.790	0.883	61.808	0.019	0.019	0.000	0.000	0.000	0.000
89	D	96	PRO	0	-0.010	0.006	64.736	-0.001	-0.001	0.000	0.000	0.000	0.000
90	D	97	GLU	-1	-0.848	-0.927	67.601	-0.017	-0.017	0.000	0.000	0.000	0.000
91	D	98	PRO	0	0.017	-0.002	68.249	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	99	GLU	-1	-0.856	-0.938	66.755	-0.017	-0.017	0.000	0.000	0.000	0.000
93	D	100	PHE	0	-0.004	-0.018	61.636	-0.001	-0.001	0.000	0.000	0.000	0.000
94	D	101	GLN	0	0.062	0.028	63.659	-0.002	-0.002	0.000	0.000	0.000	0.000
95	D	102	ASP	-1	-0.926	-0.948	65.530	-0.022	-0.022	0.000	0.000	0.000	0.000
96	D	103	LEU	0	-0.060	-0.028	58.768	-0.001	-0.001	0.000	0.000	0.000	0.000
97	D	104	ASN	0	0.033	0.014	60.405	-0.002	-0.002	0.000	0.000	0.000	0.000
98	D	105	GLU	-1	-0.807	-0.879	61.086	-0.027	-0.027	0.000	0.000	0.000	0.000
99	D	106	LYS	1	0.916	0.942	61.773	0.022	0.022	0.000	0.000	0.000	0.000
100	D	107	ALA	0	-0.053	-0.019	56.859	-0.001	-0.001	0.000	0.000	0.000	0.000
101	D	108	ARG	1	0.922	0.974	57.617	0.026	0.026	0.000	0.000	0.000	0.000
102	D	109	ALA	0	-0.009	-0.009	59.388	-0.001	-0.001	0.000	0.000	0.000	0.000
103	D	110	LEU	0	-0.044	-0.031	54.472	-0.001	-0.001	0.000	0.000	0.000	0.000
104	D	111	LYS	1	0.864	0.922	53.195	0.035	0.035	0.000	0.000	0.000	0.000
105	D	112	GLN	0	0.063	0.039	55.729	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	113	ILE	0	-0.037	-0.012	57.631	-0.001	-0.001	0.000	0.000	0.000	0.000
107	D	114	LEU	0	-0.025	-0.023	51.953	-0.001	-0.001	0.000	0.000	0.000	0.000
108	D	115	SER	0	-0.008	-0.007	53.518	-0.002	-0.002	0.000	0.000	0.000	0.000
109	D	116	LYS	1	0.978	0.991	54.588	0.034	0.034	0.000	0.000	0.000	0.000
110	D	117	ILE	0	-0.045	-0.018	51.844	0.000	0.000	0.000	0.000	0.000	0.000
111	D	118	PRO	0	-0.027	-0.030	51.259	0.000	0.000	0.000	0.000	0.000	0.000
112	D	119	ASP	-1	-0.871	-0.908	53.408	-0.042	-0.042	0.000	0.000	0.000	0.000
113	D	120	GLU	-1	-0.876	-0.920	57.030	-0.035	-0.035	0.000	0.000	0.000	0.000
114	D	121	ILE	0	-0.075	-0.035	50.951	0.000	0.000	0.000	0.000	0.000	0.000
115	D	122	ASN	0	-0.053	-0.037	53.071	-0.001	-0.001	0.000	0.000	0.000	0.000
116	D	123	ASP	-1	-0.819	-0.904	56.400	-0.034	-0.034	0.000	0.000	0.000	0.000
117	D	124	ARG	1	0.921	0.963	55.261	0.041	0.041	0.000	0.000	0.000	0.000
118	D	125	VAL	0	0.034	0.001	59.594	0.000	0.000	0.000	0.000	0.000	0.000
119	D	126	ARG	1	0.928	0.945	61.841	0.034	0.034	0.000	0.000	0.000	0.000
120	D	127	PHE	0	0.032	0.034	53.024	0.000	0.000	0.000	0.000	0.000	0.000
121	D	128	LEU	0	-0.060	-0.038	58.543	0.000	0.000	0.000	0.000	0.000	0.000
122	D	129	GLN	0	-0.064	-0.022	60.258	0.001	0.001	0.000	0.000	0.000	0.000
123	D	130	THR	0	0.064	0.035	57.519	0.000	0.000	0.000	0.000	0.000	0.000
124	D	131	ILE	0	-0.030	-0.027	54.422	0.000	0.000	0.000	0.000	0.000	0.000
125	D	132	LYS	1	0.892	0.947	57.980	0.031	0.031	0.000	0.000	0.000	0.000
126	D	133	ASP	-1	-0.822	-0.907	61.035	-0.029	-0.029	0.000	0.000	0.000	0.000
127	D	134	ILE	0	0.014	0.019	54.735	0.000	0.000	0.000	0.000	0.000	0.000
128	D	135	ALA	0	-0.024	-0.016	57.825	0.000	0.000	0.000	0.000	0.000	0.000
129	D	136	SER	0	-0.050	-0.031	58.675	0.001	0.001	0.000	0.000	0.000	0.000
130	D	137	ALA	0	0.068	0.043	59.253	0.001	0.001	0.000	0.000	0.000	0.000
131	D	138	ILE	0	-0.046	-0.021	54.638	0.000	0.000	0.000	0.000	0.000	0.000
132	D	139	LYS	1	0.902	0.948	58.195	0.026	0.026	0.000	0.000	0.000	0.000
133	D	140	GLU	-1	-0.891	-0.942	61.099	-0.025	-0.025	0.000	0.000	0.000	0.000
134	D	141	LEU	0	0.033	0.061	55.918	0.001	0.001	0.000	0.000	0.000	0.000
135	D	142	LEU	0	-0.049	-0.033	56.172	0.001	0.001	0.000	0.000	0.000	0.000
136	D	143	ASP	-1	-0.934	-0.975	59.419	-0.019	-0.019	0.000	0.000	0.000	0.000
137	D	144	THR	0	0.006	-0.026	62.226	0.001	0.001	0.000	0.000	0.000	0.000
138	D	145	VAL	0	-0.002	0.007	57.106	0.001	0.001	0.000	0.000	0.000	0.000
139	D	146	ASN	0	-0.037	-0.044	59.758	0.001	0.001	0.000	0.000	0.000	0.000
140	D	147	ASN	0	0.001	-0.002	61.919	0.002	0.002	0.000	0.000	0.000	0.000
141	D	148	VAL	0	0.037	0.029	62.179	0.001	0.001	0.000	0.000	0.000	0.000
142	D	149	PHE	0	-0.043	-0.029	57.541	0.001	0.001	0.000	0.000	0.000	0.000
143	D	150	LYS	1	0.913	0.941	61.487	0.019	0.019	0.000	0.000	0.000	0.000
144	D	151	LYS	1	0.923	0.979	65.190	0.015	0.015	0.000	0.000	0.000	0.000
145	D	152	TYR	0	-0.036	-0.004	64.334	0.000	0.000	0.000	0.000	0.000	0.000
146	D	153	GLN	0	-0.033	-0.006	61.590	0.000	0.000	0.000	0.000	0.000	0.000
147	D	154	TYR	0	-0.021	-0.030	58.938	0.001	0.001	0.000	0.000	0.000	0.000
148	D	155	GLN	0	0.044	0.025	58.641	0.000	0.000	0.000	0.000	0.000	0.000
149	D	156	ASN	0	-0.030	-0.002	53.938	0.000	0.000	0.000	0.000	0.000	0.000
150	D	157	ARG	1	1.033	1.010	47.796	0.020	0.020	0.000	0.000	0.000	0.000
151	D	158	ARG	1	0.908	0.944	53.148	0.015	0.015	0.000	0.000	0.000	0.000
152	D	159	ALA	0	0.019	0.013	50.845	-0.001	-0.001	0.000	0.000	0.000	0.000
153	D	160	LEU	0	0.104	0.056	51.345	-0.002	-0.002	0.000	0.000	0.000	0.000
154	D	161	GLU	-1	-0.939	-0.972	53.826	-0.022	-0.022	0.000	0.000	0.000	0.000
155	D	162	HIS	0	-0.050	-0.033	44.872	0.001	0.001	0.000	0.000	0.000	0.000
156	D	163	GLN	0	0.050	0.022	47.465	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	164	LYS	1	0.973	1.002	50.389	0.024	0.024	0.000	0.000	0.000	0.000
158	D	165	LYS	1	0.872	0.931	49.405	0.023	0.023	0.000	0.000	0.000	0.000
159	D	166	GLU	-1	-0.899	-0.953	44.047	-0.045	-0.045	0.000	0.000	0.000	0.000
160	D	167	PHE	0	0.056	0.031	47.955	-0.002	-0.002	0.000	0.000	0.000	0.000
161	D	168	VAL	0	-0.010	-0.011	50.558	-0.001	-0.001	0.000	0.000	0.000	0.000
162	D	169	LYS	1	0.903	0.970	42.650	0.044	0.044	0.000	0.000	0.000	0.000
163	D	170	TYR	0	0.016	-0.017	41.837	-0.004	-0.004	0.000	0.000	0.000	0.000
164	D	171	SER	0	0.020	0.033	47.576	-0.002	-0.002	0.000	0.000	0.000	0.000
165	D	172	LYS	1	0.930	0.957	48.134	0.039	0.039	0.000	0.000	0.000	0.000
166	D	173	SER	0	-0.031	-0.014	44.771	-0.002	-0.002	0.000	0.000	0.000	0.000
167	D	174	PHE	0	0.069	0.030	47.108	-0.002	-0.002	0.000	0.000	0.000	0.000
168	D	175	SER	0	-0.024	-0.020	49.217	0.000	0.000	0.000	0.000	0.000	0.000
169	D	176	ASP	-1	-0.925	-0.965	47.142	-0.045	-0.045	0.000	0.000	0.000	0.000
170	D	177	THR	0	-0.021	0.003	45.675	-0.003	-0.003	0.000	0.000	0.000	0.000
171	D	178	LEU	0	0.008	0.011	47.411	-0.001	-0.001	0.000	0.000	0.000	0.000
172	D	179	LYS	1	0.888	0.940	50.925	0.038	0.038	0.000	0.000	0.000	0.000
173	D	180	THR	0	-0.046	-0.019	44.527	0.000	0.000	0.000	0.000	0.000	0.000
174	D	181	TYR	0	0.043	0.035	47.704	-0.002	-0.002	0.000	0.000	0.000	0.000
175	D	182	PHE	0	-0.071	-0.053	48.950	0.000	0.000	0.000	0.000	0.000	0.000
176	D	183	LYS	1	0.897	0.956	48.359	0.048	0.048	0.000	0.000	0.000	0.000
177	D	184	ASP	-1	-0.845	-0.922	44.696	-0.065	-0.065	0.000	0.000	0.000	0.000
178	D	185	GLY	0	0.006	0.018	46.898	-0.002	-0.002	0.000	0.000	0.000	0.000
179	D	186	LYS	1	0.900	0.929	42.146	0.074	0.074	0.000	0.000	0.000	0.000
180	D	187	ALA	0	0.035	0.023	45.709	0.000	0.000	0.000	0.000	0.000	0.000
181	D	188	ILE	0	0.020	0.015	41.443	0.001	0.001	0.000	0.000	0.000	0.000
182	D	189	ASN	0	0.016	-0.008	40.856	-0.002	-0.002	0.000	0.000	0.000	0.000
183	D	190	VAL	0	0.042	0.020	44.001	0.001	0.001	0.000	0.000	0.000	0.000
184	D	191	PHE	0	0.042	0.027	45.716	0.002	0.002	0.000	0.000	0.000	0.000
185	D	192	VAL	0	0.007	0.004	40.813	0.001	0.001	0.000	0.000	0.000	0.000
186	D	193	SER	0	-0.028	-0.006	44.007	0.002	0.002	0.000	0.000	0.000	0.000
187	D	194	ALA	0	0.067	0.024	45.833	0.002	0.002	0.000	0.000	0.000	0.000
188	D	195	ASN	0	0.061	0.030	44.734	0.005	0.005	0.000	0.000	0.000	0.000
189	D	196	ARG	1	0.892	0.947	38.981	0.074	0.074	0.000	0.000	0.000	0.000
190	D	197	LEU	0	-0.010	0.002	45.564	0.002	0.002	0.000	0.000	0.000	0.000
191	D	198	ILE	0	0.053	0.011	49.103	0.002	0.002	0.000	0.000	0.000	0.000
192	D	199	HIS	0	0.005	0.009	43.816	0.002	0.002	0.000	0.000	0.000	0.000
193	D	200	GLN	0	-0.008	-0.018	44.765	0.004	0.004	0.000	0.000	0.000	0.000
194	D	201	THR	0	-0.037	-0.012	48.758	0.002	0.002	0.000	0.000	0.000	0.000
195	D	202	ASN	0	0.121	0.082	49.241	0.004	0.004	0.000	0.000	0.000	0.000
196	D	203	LEU	0	0.033	0.022	45.912	0.002	0.002	0.000	0.000	0.000	0.000
197	D	204	ILE	0	-0.076	0.003	49.888	0.002	0.002	0.000	0.000	0.000	0.000
198	D	205	LEU	0	0.018	0.011	53.208	0.002	0.002	0.000	0.000	0.000	0.000
199	D	206	GLN	0	0.029	0.008	48.240	0.001	0.001	0.000	0.000	0.000	0.000
200	D	207	THR	0	-0.085	-0.080	51.555	0.001	0.001	0.000	0.000	0.000	0.000
201	D	208	PHE	0	-0.028	-0.036	53.016	0.002	0.002	0.000	0.000	0.000	0.000
202	D	209	LYS	1	0.979	1.036	54.533	0.028	0.028	0.000	0.000	0.000	0.000
203	D	210	THR	0	-0.016	-0.001	51.795	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:8:MET)