FMO DATABASE

FMODB ID: 3J9RL

Calculation Name: 3E9M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E9M

Chain ID: A

ChEMBL ID:

UniProt ID: Q837L0

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:

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4878269.989905
FMO2-HF: Nuclear repulsion	4753088.739961
FMO2-HF: Total energy	-125181.249944
FMO2-MP2: Total energy	-125547.95502

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:1:LEU)

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

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.
-1.891	2.387	-0.064	-2.141	-2.073	-0.006

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.041

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	3	LYS	1	0.910	0.963	3.746	-1.048	3.046	-0.063	-2.125	-1.906	-0.006
4	A	4	ILE	0	0.016	0.063	6.685	-0.086	-0.086	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.879	0.938	9.909	0.442	0.442	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.014	-0.012	12.356	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.002	-0.002	15.789	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.045	-0.013	19.108	0.027	0.027	0.000	0.000	0.000	0.000
9	A	9	MET	0	0.011	0.006	22.118	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.001	-0.018	25.400	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.029	0.035	26.024	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.018	-0.002	27.446	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.103	0.015	27.880	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.002	-0.001	25.332	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.014	0.014	22.696	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.028	0.015	22.465	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.975	0.978	22.061	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.020	0.026	18.179	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.015	-0.005	17.550	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.026	-0.011	17.330	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.043	0.016	17.394	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.003	0.012	12.960	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.820	0.909	12.914	0.144	0.144	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.856	-0.929	12.686	0.126	0.126	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.090	-0.064	11.911	0.075	0.075	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.007	-0.009	8.363	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.031	-0.037	4.570	-0.305	-0.121	-0.001	-0.016	-0.167	0.000
28	A	28	ALA	0	0.011	0.032	7.762	-0.217	-0.217	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.908	-0.966	8.360	-0.883	-0.883	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.041	-0.022	11.248	0.027	0.027	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.953	0.980	12.581	0.327	0.327	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.056	0.029	15.342	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.021	0.001	18.927	0.020	0.020	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.001	0.009	22.397	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.059	-0.029	25.640	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.914	0.970	29.279	0.027	0.027	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.981	0.985	31.910	0.033	0.033	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.114	0.044	27.668	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.837	-0.908	29.083	-0.066	-0.066	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.092	-0.046	30.661	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.028	0.009	26.476	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	GLN	0	0.039	0.003	25.856	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.927	0.982	26.550	0.034	0.034	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.016	0.000	24.882	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.017	0.009	22.777	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.904	0.960	22.269	0.073	0.073	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.966	-0.982	23.964	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.020	-0.005	20.714	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.019	0.021	18.190	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.029	-0.010	17.468	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.034	-0.015	14.800	0.012	0.012	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.018	-0.002	17.776	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.012	-0.002	20.320	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.037	-0.044	20.721	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.006	-0.016	25.777	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.051	-0.043	28.392	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.003	-0.018	27.241	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.821	-0.930	26.600	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.887	-0.929	25.778	-0.090	-0.090	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.003	0.003	20.670	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.087	-0.014	21.952	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.931	0.970	23.228	0.068	0.068	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.801	-0.848	18.299	-0.220	-0.220	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.899	-0.954	15.480	-0.285	-0.285	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.046	-0.033	13.686	-0.049	-0.049	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.066	-0.035	14.015	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.787	-0.888	12.055	-0.265	-0.265	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.030	-0.020	15.311	0.049	0.049	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.020	-0.013	17.724	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.056	-0.088	20.358	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.015	-0.031	21.992	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.003	0.001	24.670	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.070	-0.026	27.566	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.023	-0.021	30.548	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.043	0.025	34.007	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.083	0.053	35.453	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.035	0.001	34.485	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.848	0.932	30.683	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.062	0.007	31.418	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.029	-0.005	32.806	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.051	-0.022	29.477	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.066	0.021	27.876	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.901	0.973	28.375	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.030	-0.011	28.563	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.058	-0.006	24.432	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.017	0.002	24.694	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.069	-0.037	26.342	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.071	-0.041	25.400	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.055	0.032	23.554	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.774	0.885	18.708	0.103	0.103	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.039	0.009	17.918	0.010	0.010	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.006	-0.014	20.786	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.017	0.022	19.469	0.014	0.014	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.025	-0.016	22.695	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.802	-0.837	26.289	0.058	0.058	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.885	0.961	27.980	-0.048	-0.048	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.005	-0.037	31.178	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.019	0.017	27.918	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.036	-0.025	32.041	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.011	0.007	35.194	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.033	0.012	38.358	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.071	0.016	38.290	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.057	0.029	37.976	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.883	-0.938	36.542	0.013	0.013	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.011	-0.013	33.865	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.961	-0.991	33.378	0.037	0.037	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.809	-0.871	34.116	0.011	0.011	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.030	-0.016	30.130	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.022	-0.005	27.205	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.041	-0.006	30.032	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.031	0.009	28.746	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.006	-0.003	25.844	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.019	0.014	25.904	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-1.022	-1.003	27.755	0.011	0.011	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.080	-0.040	25.005	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.041	0.002	23.791	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.049	-0.007	20.805	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.013	-0.028	19.392	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.011	0.003	21.369	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.060	-0.018	21.758	0.021	0.021	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.819	-0.930	24.613	0.052	0.052	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.019	-0.023	24.092	0.012	0.012	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.019	-0.029	24.488	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.965	0.978	23.848	-0.058	-0.058	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.039	-0.009	25.139	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.006	-0.003	25.524	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.005	-0.005	21.741	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.028	0.012	22.921	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.036	0.023	22.788	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.012	0.017	24.846	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.017	-0.003	27.621	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.028	-0.019	24.404	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.946	1.001	27.853	-0.129	-0.129	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.012	0.031	30.263	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.896	0.970	29.063	-0.133	-0.133	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.021	-0.014	29.934	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.020	-0.031	31.952	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.023	-0.010	35.134	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.073	-0.032	32.813	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.974	-0.969	33.749	0.109	0.109	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.006	-0.003	36.786	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.015	0.008	38.405	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.044	-0.022	39.436	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.064	-0.029	41.865	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.937	-0.959	42.748	0.057	0.057	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.006	-0.018	40.540	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.032	0.017	43.979	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	TRP	0	-0.027	-0.016	46.033	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.048	0.039	40.424	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.007	-0.003	42.420	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.019	-0.007	39.016	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.038	0.034	41.308	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.024	-0.028	38.482	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.030	-0.010	40.981	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.029	-0.006	36.380	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.006	0.012	42.096	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ASN	0	0.014	0.003	43.494	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.017	0.007	41.854	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.929	-0.977	43.309	0.009	0.009	0.000	0.000	0.000	0.000
160	A	160	HIS	0	0.025	0.020	37.255	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.091	-0.046	37.797	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.003	-0.002	40.258	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	TRP	0	-0.012	0.032	36.505	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	PHE	0	0.008	0.009	41.141	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.035	0.028	43.154	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.030	-0.002	44.132	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.911	0.953	44.024	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.885	-0.950	44.095	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.071	-0.039	41.053	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.039	-0.048	38.733	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.081	-0.010	39.395	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.026	0.005	42.024	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.030	-0.020	41.429	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.016	-0.010	40.822	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	HIS	0	0.023	0.054	38.939	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.049	-0.021	37.040	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.076	-0.065	35.830	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.092	0.037	37.019	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.020	0.002	33.327	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.032	0.000	28.127	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.003	0.015	33.595	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.071	0.039	36.406	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.031	-0.014	31.679	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.000	-0.012	30.660	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.008	-0.029	33.051	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.001	-0.002	35.102	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.032	-0.005	26.424	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.049	-0.039	32.052	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.019	-0.005	33.558	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.039	0.013	34.647	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.878	0.957	35.617	-0.071	-0.071	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.913	-0.953	37.564	0.065	0.065	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.035	-0.022	38.956	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.037	-0.031	41.224	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.941	-0.982	44.354	0.034	0.034	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.017	-0.006	44.317	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	THR	0	0.039	0.031	46.895	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.051	0.013	48.666	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.044	0.005	49.990	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.043	0.007	48.991	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.023	-0.011	50.297	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.020	0.009	50.464	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.017	0.006	52.245	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	GLN	0	0.022	-0.016	53.280	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.011	0.008	52.522	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.027	-0.020	49.917	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.060	-0.003	44.740	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.751	-0.886	45.440	0.024	0.024	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.019	-0.020	46.162	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	GLN	0	-0.012	-0.017	46.932	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	CYS	0	0.002	0.005	44.245	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.057	-0.014	46.421	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.030	0.012	43.005	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.021	0.018	46.772	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.016	-0.006	42.283	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.933	0.974	45.936	-0.040	-0.040	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.009	0.007	39.302	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.002	0.004	42.077	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.930	-1.000	42.422	0.062	0.062	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.035	-0.005	45.409	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.032	0.009	42.810	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.019	-0.012	45.593	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.037	-0.020	44.363	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.035	-0.019	44.781	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.023	0.001	39.970	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.030	-0.016	43.444	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.028	0.025	40.069	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.016	-0.038	43.380	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.010	0.022	43.648	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.018	0.024	45.860	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.077	-0.026	47.071	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.990	0.977	45.719	-0.025	-0.025	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.082	-0.035	44.685	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.036	0.017	41.830	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.005	0.004	38.217	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.955	-0.975	38.739	0.051	0.051	0.000	0.000	0.000	0.000
237	A	237	MET	0	-0.008	0.008	35.763	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.067	-0.030	39.313	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.022	0.029	37.710	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	CYS	0	-0.015	-0.033	41.391	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.051	0.022	44.425	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.044	-0.024	45.245	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.930	0.962	45.061	-0.063	-0.063	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.067	0.053	44.356	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.012	-0.023	42.534	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	ILE	0	0.027	0.009	36.352	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.023	0.028	39.657	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.012	-0.020	33.725	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.041	0.028	34.887	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.009	-0.027	33.755	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	PHE	0	0.054	0.021	32.250	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	TRP	0	0.009	-0.003	30.255	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.897	0.939	28.181	-0.051	-0.051	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.041	0.002	29.228	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.832	-0.911	28.033	0.093	0.093	0.000	0.000	0.000	0.000
256	A	256	CYS	0	-0.064	-0.038	29.235	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.028	0.002	32.440	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	TYR	0	-0.009	-0.003	35.012	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	TYR	0	0.016	0.030	37.549	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.030	-0.009	39.380	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.803	-0.915	42.448	0.061	0.061	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.020	0.001	43.810	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.126	-0.051	46.490	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.040	0.017	47.103	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.074	-0.020	43.923	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.020	-0.013	42.554	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.003	-0.004	37.401	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.933	0.959	34.786	-0.067	-0.067	0.000	0.000	0.000	0.000
269	A	269	TRP	0	-0.040	-0.029	32.146	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.024	-0.040	30.024	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.924	-0.948	25.484	0.167	0.167	0.000	0.000	0.000	0.000
272	A	272	GLN	0	0.018	-0.005	24.837	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.064	-0.022	21.757	0.019	0.019	0.000	0.000	0.000	0.000
274	A	274	THR	0	0.002	0.008	19.445	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.010	-0.006	19.574	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.907	-0.949	21.345	0.095	0.095	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.013	-0.029	19.705	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	THR	0	0.035	0.030	15.492	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.020	0.014	16.941	0.031	0.031	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.824	-0.911	18.670	0.130	0.130	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.011	0.003	14.142	0.013	0.013	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.021	-0.028	13.057	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	HIS	0	0.042	0.051	14.281	0.092	0.092	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.027	0.002	16.384	0.013	0.013	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.010	-0.007	11.358	-0.069	-0.069	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.019	-0.019	12.886	0.087	0.087	0.000	0.000	0.000	0.000
287	A	287	CYS	0	-0.045	-0.007	13.827	-0.024	-0.024	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.008	0.009	13.260	-0.028	-0.028	0.000	0.000	0.000	0.000
289	A	289	GLN	0	-0.011	-0.008	6.980	-0.280	-0.280	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.945	-0.966	11.898	0.509	0.509	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.863	0.926	13.853	-0.234	-0.234	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.896	0.965	16.361	-0.278	-0.278	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.052	0.020	19.379	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	THR	0	0.009	0.005	22.111	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.011	0.015	22.136	0.027	0.027	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.007	-0.021	22.058	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.020	0.016	24.245	-0.009	-0.009	0.000	0.000	0.000	0.000
298	A	298	MET	0	-0.033	0.000	25.380	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	299	THR	0	0.017	0.012	26.554	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	LYS	1	1.019	1.021	28.531	-0.062	-0.062	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.921	-0.972	30.359	0.075	0.075	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.041	0.030	30.557	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	THR	0	0.035	0.064	30.244	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	ILE	0	-0.013	-0.008	32.685	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.001	0.000	35.338	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	306	THR	0	-0.036	-0.070	34.930	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.017	-0.006	35.163	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.934	0.964	37.888	-0.042	-0.042	0.000	0.000	0.000	0.000
309	A	309	ILE	0	0.000	0.007	40.234	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	VAL	0	-0.039	-0.018	38.351	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.766	-0.907	40.674	0.023	0.023	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.084	-0.029	43.321	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	PHE	0	0.038	0.011	44.500	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.038	-0.030	42.464	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.074	-0.041	47.133	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.927	-0.954	49.384	0.023	0.023	0.000	0.000	0.000	0.000
317	A	317	TRP	0	-0.061	-0.027	45.821	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.057	-0.017	49.272	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.812	-0.922	50.376	0.013	0.013	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.103	-0.034	53.032	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-1.001	-0.989	54.128	0.010	0.010	0.000	0.000	0.000	0.000

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