FMO DATABASE

FMODB ID: YVVJ2

Calculation Name: 5LM2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LM2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H3S7

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	OptHSide
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	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3712524.347721
FMO2-HF: Nuclear repulsion	3582480.091104
FMO2-HF: Total energy	-130044.256617
FMO2-MP2: Total energy	-130419.480075

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:LEU)

Summations of interaction energy for fragment #1(A:11: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.
-7.767	-3.339	2.102	-1.947	-4.582	0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.010

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	SER	0	0.038	-0.007	3.219	-4.115	-1.141	0.087	-1.261	-1.800	0.004
4	A	14	GLU	-1	-0.822	-0.884	3.257	-2.027	-1.446	0.006	-0.125	-0.462	0.000
5	A	15	GLU	-1	-0.918	-0.958	4.954	-0.198	0.033	-0.001	-0.014	-0.216	0.000
6	A	16	LYS	1	0.796	0.900	7.059	-0.996	-0.996	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.011	0.007	7.624	0.018	0.018	0.000	0.000	0.000	0.000
8	A	18	LYS	1	0.851	0.912	9.040	0.214	0.214	0.000	0.000	0.000	0.000
9	A	19	LEU	0	-0.024	-0.010	11.021	0.050	0.050	0.000	0.000	0.000	0.000
10	A	20	LEU	0	0.006	-0.010	12.404	0.014	0.014	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.871	0.928	9.301	0.490	0.490	0.000	0.000	0.000	0.000
12	A	22	GLU	-1	-0.821	-0.890	14.876	-0.149	-0.149	0.000	0.000	0.000	0.000
13	A	23	MET	0	-0.081	-0.041	16.992	0.012	0.012	0.000	0.000	0.000	0.000
14	A	24	MET	0	-0.035	-0.002	17.267	0.017	0.017	0.000	0.000	0.000	0.000
15	A	25	ALA	0	0.058	0.037	19.061	0.004	0.004	0.000	0.000	0.000	0.000
16	A	26	LYS	1	0.819	0.883	20.979	0.026	0.026	0.000	0.000	0.000	0.000
17	A	27	ILE	0	-0.026	-0.021	21.116	0.006	0.006	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.942	-0.975	20.980	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	29	ASP	-1	-0.887	-0.932	24.869	-0.054	-0.054	0.000	0.000	0.000	0.000
20	A	30	LYS	1	0.757	0.863	27.058	0.017	0.017	0.000	0.000	0.000	0.000
21	A	31	ASN	0	0.056	0.018	26.512	0.007	0.007	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.830	-0.873	28.986	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	33	VAL	0	0.037	0.014	30.722	0.003	0.003	0.000	0.000	0.000	0.000
24	A	34	LEU	0	-0.083	-0.045	32.397	0.003	0.003	0.000	0.000	0.000	0.000
25	A	35	ASP	-1	-0.818	-0.908	31.991	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	36	GLN	0	-0.048	-0.025	34.436	0.002	0.002	0.000	0.000	0.000	0.000
27	A	37	PHE	0	-0.056	-0.022	36.971	0.002	0.002	0.000	0.000	0.000	0.000
28	A	38	MET	0	-0.063	-0.037	37.184	0.002	0.002	0.000	0.000	0.000	0.000
29	A	39	ASP	-1	-0.849	-0.923	37.761	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	40	SER	0	-0.081	-0.051	40.376	0.000	0.000	0.000	0.000	0.000	0.000
31	A	41	MET	0	-0.104	-0.048	41.547	0.001	0.001	0.000	0.000	0.000	0.000
32	A	42	GLN	0	-0.052	-0.030	43.889	0.002	0.002	0.000	0.000	0.000	0.000
33	A	43	LEU	0	-0.060	-0.020	43.254	0.001	0.001	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.763	-0.899	40.315	0.001	0.001	0.000	0.000	0.000	0.000
35	A	45	PRO	0	-0.092	-0.053	38.719	0.001	0.001	0.000	0.000	0.000	0.000
36	A	46	GLU	-1	-1.041	-0.997	42.055	0.004	0.004	0.000	0.000	0.000	0.000
37	A	47	THR	0	-0.065	-0.043	44.409	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	48	VAL	0	0.050	0.024	47.065	0.001	0.001	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.832	-0.894	49.943	0.003	0.003	0.000	0.000	0.000	0.000
40	A	50	ASN	0	0.000	-0.015	51.959	0.000	0.000	0.000	0.000	0.000	0.000
41	A	51	LEU	0	0.006	0.012	53.756	0.001	0.001	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.940	-0.991	54.285	0.007	0.007	0.000	0.000	0.000	0.000
43	A	53	ALA	0	0.003	-0.001	55.443	0.000	0.000	0.000	0.000	0.000	0.000
44	A	54	TYR	0	-0.052	-0.052	56.943	0.000	0.000	0.000	0.000	0.000	0.000
45	A	55	SER	0	-0.022	-0.010	60.543	0.000	0.000	0.000	0.000	0.000	0.000
46	A	56	HIS	0	-0.064	-0.023	57.116	0.000	0.000	0.000	0.000	0.000	0.000
47	A	57	ILE	0	0.010	-0.001	61.509	0.000	0.000	0.000	0.000	0.000	0.000
48	A	58	PRO	0	0.032	0.012	60.539	0.000	0.000	0.000	0.000	0.000	0.000
49	A	59	PRO	0	0.035	0.006	58.414	0.000	0.000	0.000	0.000	0.000	0.000
50	A	60	GLN	0	0.102	0.051	61.291	0.000	0.000	0.000	0.000	0.000	0.000
51	A	61	LEU	0	0.000	0.010	62.985	0.000	0.000	0.000	0.000	0.000	0.000
52	A	62	MET	0	-0.003	-0.004	63.003	0.000	0.000	0.000	0.000	0.000	0.000
53	A	63	GLU	-1	-0.934	-0.959	64.052	0.003	0.003	0.000	0.000	0.000	0.000
54	A	64	LYS	1	0.814	0.911	65.597	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	65	CYS	0	-0.029	-0.011	69.246	0.000	0.000	0.000	0.000	0.000	0.000
56	A	66	ALA	0	0.010	0.004	69.700	0.000	0.000	0.000	0.000	0.000	0.000
57	A	67	ALA	0	-0.008	-0.009	70.518	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	LEU	0	-0.044	-0.027	72.397	0.000	0.000	0.000	0.000	0.000	0.000
59	A	69	SER	0	-0.055	-0.026	74.732	0.000	0.000	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.037	-0.005	74.693	0.000	0.000	0.000	0.000	0.000	0.000
61	A	71	ARG	1	0.822	0.914	75.374	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	72	PRO	0	0.052	0.026	79.686	0.000	0.000	0.000	0.000	0.000	0.000
63	A	73	ASP	-1	-0.868	-0.922	81.455	0.002	0.002	0.000	0.000	0.000	0.000
64	A	74	THR	0	0.011	0.006	78.142	0.000	0.000	0.000	0.000	0.000	0.000
65	A	75	VAL	0	0.032	0.005	80.153	0.000	0.000	0.000	0.000	0.000	0.000
66	A	76	ARG	1	0.854	0.917	82.568	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	77	ASN	0	0.039	0.018	85.045	0.000	0.000	0.000	0.000	0.000	0.000
68	A	78	LEU	0	-0.004	0.010	81.069	0.000	0.000	0.000	0.000	0.000	0.000
69	A	79	VAL	0	0.001	-0.013	84.911	0.000	0.000	0.000	0.000	0.000	0.000
70	A	80	GLN	0	-0.003	0.001	87.172	0.000	0.000	0.000	0.000	0.000	0.000
71	A	81	SER	0	0.013	0.017	87.428	0.000	0.000	0.000	0.000	0.000	0.000
72	A	82	MET	0	0.047	0.009	86.296	0.000	0.000	0.000	0.000	0.000	0.000
73	A	83	GLN	0	-0.020	0.013	89.464	0.000	0.000	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.027	-0.019	92.716	0.000	0.000	0.000	0.000	0.000	0.000
75	A	85	LEU	0	-0.004	0.005	89.352	0.000	0.000	0.000	0.000	0.000	0.000
76	A	86	SER	0	-0.016	-0.021	92.042	0.000	0.000	0.000	0.000	0.000	0.000
77	A	87	GLY	0	-0.017	0.001	94.320	0.000	0.000	0.000	0.000	0.000	0.000
78	A	88	VAL	0	0.036	0.007	96.499	0.000	0.000	0.000	0.000	0.000	0.000
79	A	89	PHE	0	-0.036	-0.005	93.382	0.000	0.000	0.000	0.000	0.000	0.000
80	A	90	THR	0	0.001	-0.011	96.967	0.000	0.000	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.933	-0.957	99.608	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	92	VAL	0	0.011	0.008	99.155	0.000	0.000	0.000	0.000	0.000	0.000
83	A	93	GLU	-1	-0.902	-0.953	98.033	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.012	-0.005	101.988	0.000	0.000	0.000	0.000	0.000	0.000
85	A	95	SER	0	0.059	0.031	105.000	0.000	0.000	0.000	0.000	0.000	0.000
86	A	96	LEU	0	-0.029	-0.020	101.443	0.000	0.000	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.795	0.881	105.866	0.002	0.002	0.000	0.000	0.000	0.000
88	A	98	ASP	-1	-0.857	-0.925	107.596	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	99	ILE	0	-0.059	-0.033	107.469	0.000	0.000	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.743	0.860	108.708	0.002	0.002	0.000	0.000	0.000	0.000
91	A	101	ASP	-1	-0.763	-0.865	110.765	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	102	LEU	0	0.029	0.016	113.537	0.000	0.000	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.042	-0.027	111.507	0.000	0.000	0.000	0.000	0.000	0.000
94	A	104	GLU	-1	-0.871	-0.916	112.341	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.945	-0.967	116.240	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.770	-0.885	118.635	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.831	-0.884	117.897	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	108	LEU	0	-0.018	-0.008	120.000	0.000	0.000	0.000	0.000	0.000	0.000
99	A	109	LEU	0	-0.037	-0.021	122.183	0.000	0.000	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.814	-0.882	122.874	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	111	GLN	0	-0.076	-0.055	120.435	0.000	0.000	0.000	0.000	0.000	0.000
102	A	112	LYS	1	0.929	0.964	125.467	0.002	0.002	0.000	0.000	0.000	0.000
103	A	113	PHE	0	-0.004	-0.005	128.013	0.000	0.000	0.000	0.000	0.000	0.000
104	A	114	GLN	0	-0.054	-0.037	126.671	0.000	0.000	0.000	0.000	0.000	0.000
105	A	115	GLU	-1	-0.956	-0.961	129.492	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	116	ALA	0	-0.094	-0.042	131.153	0.000	0.000	0.000	0.000	0.000	0.000
107	A	117	VAL	0	-0.051	-0.009	131.895	0.000	0.000	0.000	0.000	0.000	0.000
108	A	128	LYS	1	0.901	0.944	119.803	0.002	0.002	0.000	0.000	0.000	0.000
109	A	129	ALA	0	-0.063	-0.024	117.431	0.000	0.000	0.000	0.000	0.000	0.000
110	A	130	GLU	-1	-0.713	-0.865	115.884	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	131	LEU	0	0.030	0.019	115.055	0.000	0.000	0.000	0.000	0.000	0.000
112	A	132	ALA	0	-0.023	-0.008	114.028	0.000	0.000	0.000	0.000	0.000	0.000
113	A	133	GLU	-1	-0.850	-0.907	110.609	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	134	VAL	0	0.050	0.028	110.200	0.000	0.000	0.000	0.000	0.000	0.000
115	A	135	ARG	1	0.867	0.916	109.878	0.002	0.002	0.000	0.000	0.000	0.000
116	A	136	ARG	1	0.911	0.963	104.627	0.003	0.003	0.000	0.000	0.000	0.000
117	A	137	GLU	-1	-0.814	-0.914	105.777	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	138	TRP	0	0.025	0.011	104.987	0.000	0.000	0.000	0.000	0.000	0.000
119	A	139	ALA	0	-0.007	-0.010	104.527	0.000	0.000	0.000	0.000	0.000	0.000
120	A	140	LYS	1	0.816	0.923	101.236	0.002	0.002	0.000	0.000	0.000	0.000
121	A	141	TYR	0	0.035	-0.013	100.337	0.000	0.000	0.000	0.000	0.000	0.000
122	A	142	MET	0	0.030	0.033	100.043	0.000	0.000	0.000	0.000	0.000	0.000
123	A	143	GLU	-1	-0.929	-0.951	96.817	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	144	VAL	0	-0.115	-0.068	95.585	0.000	0.000	0.000	0.000	0.000	0.000
125	A	145	HIS	0	0.040	0.026	95.049	0.000	0.000	0.000	0.000	0.000	0.000
126	A	146	GLU	-1	-0.894	-0.930	94.734	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	147	LYS	1	0.877	0.933	91.471	0.003	0.003	0.000	0.000	0.000	0.000
128	A	148	ALA	0	-0.025	-0.013	90.532	0.000	0.000	0.000	0.000	0.000	0.000
129	A	149	SER	0	0.044	0.009	90.313	0.000	0.000	0.000	0.000	0.000	0.000
130	A	150	PHE	0	-0.028	0.002	82.811	0.000	0.000	0.000	0.000	0.000	0.000
131	A	151	THR	0	0.032	0.003	85.292	0.000	0.000	0.000	0.000	0.000	0.000
132	A	152	ASN	0	0.007	0.011	86.008	0.000	0.000	0.000	0.000	0.000	0.000
133	A	153	SER	0	0.030	0.012	86.798	0.000	0.000	0.000	0.000	0.000	0.000
134	A	154	GLU	-1	-0.963	-0.980	80.839	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	155	LEU	0	-0.032	-0.011	82.472	0.000	0.000	0.000	0.000	0.000	0.000
136	A	156	HIS	0	0.009	-0.001	83.475	0.000	0.000	0.000	0.000	0.000	0.000
137	A	157	ARG	1	0.957	0.988	76.200	0.003	0.003	0.000	0.000	0.000	0.000
138	A	158	ALA	0	-0.004	-0.012	78.998	0.000	0.000	0.000	0.000	0.000	0.000
139	A	159	MET	0	0.001	0.001	79.375	0.000	0.000	0.000	0.000	0.000	0.000
140	A	160	ASN	0	-0.048	-0.027	80.598	0.000	0.000	0.000	0.000	0.000	0.000
141	A	161	LEU	0	-0.084	-0.022	74.474	0.000	0.000	0.000	0.000	0.000	0.000
142	A	162	HIS	0	0.100	0.058	73.233	0.000	0.000	0.000	0.000	0.000	0.000
143	A	163	VAL	0	0.009	0.010	77.027	0.000	0.000	0.000	0.000	0.000	0.000
144	A	164	GLY	0	-0.017	-0.010	78.580	0.000	0.000	0.000	0.000	0.000	0.000
145	A	165	ASN	0	0.051	0.009	73.017	0.000	0.000	0.000	0.000	0.000	0.000
146	A	166	LEU	0	-0.015	-0.004	74.888	0.000	0.000	0.000	0.000	0.000	0.000
147	A	167	ARG	1	0.919	0.969	76.575	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	168	LEU	0	-0.019	0.001	72.325	0.000	0.000	0.000	0.000	0.000	0.000
149	A	169	LEU	0	-0.019	-0.018	70.232	0.000	0.000	0.000	0.000	0.000	0.000
150	A	170	SER	0	-0.001	-0.012	73.771	0.000	0.000	0.000	0.000	0.000	0.000
151	A	171	GLY	0	-0.025	0.004	76.304	0.000	0.000	0.000	0.000	0.000	0.000
152	A	172	PRO	0	-0.007	-0.006	75.461	0.000	0.000	0.000	0.000	0.000	0.000
153	A	173	LEU	0	0.088	0.029	69.037	0.000	0.000	0.000	0.000	0.000	0.000
154	A	174	ASP	-1	-0.934	-0.959	71.041	0.004	0.004	0.000	0.000	0.000	0.000
155	A	175	GLN	0	-0.009	-0.019	72.019	0.000	0.000	0.000	0.000	0.000	0.000
156	A	176	VAL	0	0.023	0.010	68.592	0.000	0.000	0.000	0.000	0.000	0.000
157	A	177	ARG	1	0.934	0.959	65.986	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	178	ALA	0	-0.039	-0.011	68.284	0.000	0.000	0.000	0.000	0.000	0.000
159	A	179	ALA	0	-0.026	-0.006	70.480	0.000	0.000	0.000	0.000	0.000	0.000
160	A	180	LEU	0	-0.043	-0.006	64.031	0.000	0.000	0.000	0.000	0.000	0.000
161	A	181	PRO	0	-0.053	-0.010	64.091	0.000	0.000	0.000	0.000	0.000	0.000
162	A	182	THR	0	0.057	0.011	63.682	0.000	0.000	0.000	0.000	0.000	0.000
163	A	183	PRO	0	0.020	0.009	60.359	0.000	0.000	0.000	0.000	0.000	0.000
164	A	184	ALA	0	-0.039	-0.021	62.986	0.000	0.000	0.000	0.000	0.000	0.000
165	A	185	LEU	0	-0.003	0.016	58.272	0.000	0.000	0.000	0.000	0.000	0.000
166	A	186	SER	0	0.006	-0.021	62.306	0.001	0.001	0.000	0.000	0.000	0.000
167	A	187	PRO	0	-0.007	-0.032	61.307	0.000	0.000	0.000	0.000	0.000	0.000
168	A	188	GLU	-1	-0.872	-0.925	59.000	0.004	0.004	0.000	0.000	0.000	0.000
169	A	189	ASP	-1	-0.794	-0.873	57.903	0.002	0.002	0.000	0.000	0.000	0.000
170	A	190	LYS	1	0.862	0.923	56.410	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	191	ALA	0	0.001	0.001	55.237	0.001	0.001	0.000	0.000	0.000	0.000
172	A	192	VAL	0	0.029	0.020	53.130	0.001	0.001	0.000	0.000	0.000	0.000
173	A	193	LEU	0	0.025	0.019	51.802	0.000	0.000	0.000	0.000	0.000	0.000
174	A	194	GLN	0	-0.013	-0.009	50.499	0.001	0.001	0.000	0.000	0.000	0.000
175	A	195	ASN	0	0.032	0.017	48.741	0.002	0.002	0.000	0.000	0.000	0.000
176	A	196	LEU	0	0.050	0.032	46.990	0.001	0.001	0.000	0.000	0.000	0.000
177	A	197	LYS	1	0.971	0.977	45.806	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	198	ARG	1	0.850	0.931	44.876	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	199	ILE	0	-0.050	-0.028	42.206	0.001	0.001	0.000	0.000	0.000	0.000
180	A	200	LEU	0	0.061	0.027	41.247	0.000	0.000	0.000	0.000	0.000	0.000
181	A	201	ALA	0	0.006	0.013	40.240	0.001	0.001	0.000	0.000	0.000	0.000
182	A	202	LYS	1	0.771	0.870	38.353	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	203	VAL	0	0.012	0.000	36.193	0.001	0.001	0.000	0.000	0.000	0.000
184	A	204	GLN	0	0.014	-0.002	34.528	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	205	GLU	-1	-0.828	-0.894	34.666	0.024	0.024	0.000	0.000	0.000	0.000
186	A	206	MET	0	-0.059	-0.019	32.059	0.003	0.003	0.000	0.000	0.000	0.000
187	A	207	ARG	1	0.935	0.954	30.876	0.001	0.001	0.000	0.000	0.000	0.000
188	A	208	ASP	-1	-0.824	-0.904	29.746	0.025	0.025	0.000	0.000	0.000	0.000
189	A	209	GLN	0	-0.073	-0.051	29.266	0.007	0.007	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.825	0.903	25.972	0.003	0.003	0.000	0.000	0.000	0.000
191	A	211	VAL	0	0.063	0.029	25.099	0.004	0.004	0.000	0.000	0.000	0.000
192	A	212	SER	0	-0.022	-0.001	24.488	0.011	0.011	0.000	0.000	0.000	0.000
193	A	213	LEU	0	-0.031	-0.028	23.605	0.012	0.012	0.000	0.000	0.000	0.000
194	A	214	GLU	-1	-0.792	-0.875	20.125	0.026	0.026	0.000	0.000	0.000	0.000
195	A	215	GLN	0	0.024	0.004	19.667	0.008	0.008	0.000	0.000	0.000	0.000
196	A	216	GLN	0	-0.022	-0.015	19.987	0.026	0.026	0.000	0.000	0.000	0.000
197	A	217	LEU	0	-0.022	-0.004	15.849	0.030	0.030	0.000	0.000	0.000	0.000
198	A	218	ARG	1	0.834	0.890	15.353	0.014	0.014	0.000	0.000	0.000	0.000
199	A	219	GLU	-1	-0.868	-0.911	15.212	0.217	0.217	0.000	0.000	0.000	0.000
200	A	220	LEU	0	-0.039	-0.029	15.040	0.043	0.043	0.000	0.000	0.000	0.000
201	A	221	ILE	0	0.016	0.005	10.372	0.073	0.073	0.000	0.000	0.000	0.000
202	A	222	GLN	0	-0.057	-0.018	11.131	0.107	0.107	0.000	0.000	0.000	0.000
203	A	223	LYS	1	0.861	0.922	11.802	-0.160	-0.160	0.000	0.000	0.000	0.000
204	A	224	ASP	-1	-0.775	-0.826	9.985	0.690	0.690	0.000	0.000	0.000	0.000
205	A	225	ASP	-1	-0.885	-0.927	7.879	1.360	1.360	0.000	0.000	0.000	0.000
206	A	226	ILE	0	-0.073	-0.041	4.547	-0.279	-0.189	-0.001	-0.004	-0.085	0.000
207	A	227	THR	0	-0.029	-0.016	6.703	0.028	0.028	0.000	0.000	0.000	0.000
208	A	238	MET	0	0.091	0.056	9.838	0.029	0.029	0.000	0.000	0.000	0.000
209	A	239	LYS	1	0.840	0.901	2.978	-2.298	-1.741	0.063	-0.149	-0.471	0.001
210	A	240	LYS	1	0.922	0.943	7.585	-0.117	-0.117	0.000	0.000	0.000	0.000
211	A	241	LEU	0	0.004	0.014	6.768	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	242	PHE	0	0.084	0.026	2.308	-0.299	-0.304	1.948	-0.394	-1.548	0.002
213	A	243	GLU	-1	-0.775	-0.879	8.083	0.205	0.205	0.000	0.000	0.000	0.000
214	A	244	GLU	-1	-0.863	-0.908	11.316	0.171	0.171	0.000	0.000	0.000	0.000
215	A	245	GLN	0	-0.005	0.005	8.794	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	246	LEU	0	0.030	0.010	8.756	0.003	0.003	0.000	0.000	0.000	0.000
217	A	247	LYS	1	0.863	0.909	11.608	-0.235	-0.235	0.000	0.000	0.000	0.000
218	A	248	LYS	1	0.747	0.882	11.201	-0.537	-0.537	0.000	0.000	0.000	0.000
219	A	249	TYR	0	-0.006	-0.035	11.013	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	250	ASP	-1	-0.841	-0.913	16.549	0.086	0.086	0.000	0.000	0.000	0.000
221	A	251	GLN	0	-0.019	-0.003	19.050	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	252	LEU	0	0.067	0.027	18.673	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	253	LYS	1	0.885	0.932	16.510	-0.079	-0.079	0.000	0.000	0.000	0.000
224	A	254	VAL	0	-0.018	0.000	21.269	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	255	TYR	0	-0.011	-0.011	24.511	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	256	LEU	0	0.041	0.020	20.784	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	257	GLU	-1	-0.804	-0.885	23.677	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	258	GLN	0	-0.045	-0.026	26.135	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	259	ASN	0	-0.057	-0.020	27.551	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	260	LEU	0	0.019	0.005	24.222	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	261	ALA	0	-0.023	-0.012	28.831	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	262	ALA	0	-0.046	-0.014	31.274	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	263	GLN	0	0.060	0.022	31.874	0.002	0.002	0.000	0.000	0.000	0.000
234	A	264	ASP	-1	-0.794	-0.889	34.229	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	265	ARG	1	0.959	0.982	36.562	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	266	VAL	0	0.008	0.005	36.793	0.000	0.000	0.000	0.000	0.000	0.000
237	A	267	LEU	0	0.050	0.031	35.999	0.000	0.000	0.000	0.000	0.000	0.000
238	A	268	CYS	0	-0.045	-0.012	39.852	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	269	ALA	0	0.012	0.010	42.598	0.000	0.000	0.000	0.000	0.000	0.000
240	A	270	LEU	0	-0.008	-0.003	41.012	0.000	0.000	0.000	0.000	0.000	0.000
241	A	271	THR	0	0.012	-0.019	42.886	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	272	GLU	-1	-0.968	-0.973	45.379	0.001	0.001	0.000	0.000	0.000	0.000
243	A	273	ALA	0	-0.029	-0.020	47.354	0.000	0.000	0.000	0.000	0.000	0.000
244	A	274	ASN	0	0.085	0.024	46.826	0.000	0.000	0.000	0.000	0.000	0.000
245	A	275	VAL	0	-0.024	-0.004	48.879	0.000	0.000	0.000	0.000	0.000	0.000
246	A	276	GLN	0	-0.079	-0.042	51.393	0.000	0.000	0.000	0.000	0.000	0.000
247	A	277	TYR	0	-0.032	-0.029	49.639	0.000	0.000	0.000	0.000	0.000	0.000
248	A	278	ALA	0	0.002	0.015	52.932	0.000	0.000	0.000	0.000	0.000	0.000
249	A	279	ALA	0	-0.004	-0.004	53.881	0.000	0.000	0.000	0.000	0.000	0.000
250	A	280	VAL	0	0.035	0.005	55.341	0.000	0.000	0.000	0.000	0.000	0.000
251	A	281	ARG	1	0.896	0.960	47.471	0.003	0.003	0.000	0.000	0.000	0.000
252	A	282	ARG	1	0.816	0.872	54.643	0.004	0.004	0.000	0.000	0.000	0.000
253	A	283	VAL	0	-0.027	-0.014	57.566	0.000	0.000	0.000	0.000	0.000	0.000
254	A	284	LEU	0	0.018	-0.005	54.947	0.000	0.000	0.000	0.000	0.000	0.000
255	A	285	SER	0	0.035	0.046	55.447	0.000	0.000	0.000	0.000	0.000	0.000
256	A	286	ASP	-1	-0.827	-0.890	57.015	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	287	LEU	0	-0.068	-0.032	60.020	0.000	0.000	0.000	0.000	0.000	0.000
258	A	288	ASP	-1	-0.781	-0.862	55.210	0.001	0.001	0.000	0.000	0.000	0.000
259	A	289	GLN	0	-0.005	-0.003	58.474	0.000	0.000	0.000	0.000	0.000	0.000
260	A	290	LYS	1	0.938	0.980	60.406	0.000	0.000	0.000	0.000	0.000	0.000
261	A	291	TRP	0	-0.002	0.009	59.160	0.000	0.000	0.000	0.000	0.000	0.000
262	A	292	ASN	0	-0.006	-0.008	57.627	0.000	0.000	0.000	0.000	0.000	0.000
263	A	293	SER	0	-0.011	-0.011	61.405	0.000	0.000	0.000	0.000	0.000	0.000
264	A	294	THR	0	-0.027	-0.019	64.565	0.000	0.000	0.000	0.000	0.000	0.000
265	A	295	LEU	0	0.030	0.024	60.985	0.000	0.000	0.000	0.000	0.000	0.000
266	A	296	GLN	0	-0.003	-0.002	62.175	0.000	0.000	0.000	0.000	0.000	0.000
267	A	297	THR	0	-0.061	-0.040	65.087	0.000	0.000	0.000	0.000	0.000	0.000
268	A	298	LEU	0	0.003	0.002	67.979	0.000	0.000	0.000	0.000	0.000	0.000
269	A	299	VAL	0	-0.026	-0.013	64.284	0.000	0.000	0.000	0.000	0.000	0.000
270	A	300	ALA	0	0.016	0.013	67.656	0.000	0.000	0.000	0.000	0.000	0.000
271	A	301	SER	0	0.003	-0.027	69.451	0.000	0.000	0.000	0.000	0.000	0.000
272	A	302	TYR	0	-0.039	-0.020	70.074	0.000	0.000	0.000	0.000	0.000	0.000
273	A	303	GLU	-1	-0.888	-0.959	66.403	0.000	0.000	0.000	0.000	0.000	0.000
274	A	304	ALA	0	-0.005	0.016	70.982	0.000	0.000	0.000	0.000	0.000	0.000
275	A	305	TYR	0	-0.032	-0.008	74.091	0.000	0.000	0.000	0.000	0.000	0.000
276	A	306	GLU	-1	-0.750	-0.879	75.157	0.000	0.000	0.000	0.000	0.000	0.000
277	A	307	ASP	-1	-0.793	-0.882	76.102	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	308	LEU	0	0.029	0.013	77.908	0.000	0.000	0.000	0.000	0.000	0.000
279	A	309	MET	0	-0.039	-0.012	80.241	0.000	0.000	0.000	0.000	0.000	0.000
280	A	310	LYS	1	0.848	0.920	78.039	0.000	0.000	0.000	0.000	0.000	0.000
281	A	311	LYS	1	0.919	0.951	78.336	0.002	0.002	0.000	0.000	0.000	0.000
282	A	312	SER	0	-0.046	-0.023	83.631	0.000	0.000	0.000	0.000	0.000	0.000
283	A	313	GLN	0	-0.119	-0.077	85.713	0.000	0.000	0.000	0.000	0.000	0.000
284	A	314	GLU	-1	-0.886	-0.944	83.416	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	315	GLY	0	-0.005	-0.002	87.722	0.000	0.000	0.000	0.000	0.000	0.000
286	A	316	ARG	1	0.884	0.923	88.345	0.000	0.000	0.000	0.000	0.000	0.000
287	A	317	ASP	-1	-0.855	-0.917	90.355	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	318	PHE	0	-0.046	-0.019	91.371	0.000	0.000	0.000	0.000	0.000	0.000
289	A	319	TYR	0	0.015	-0.038	92.751	0.000	0.000	0.000	0.000	0.000	0.000
290	A	320	ALA	0	0.019	0.032	95.492	0.000	0.000	0.000	0.000	0.000	0.000
291	A	321	ASP	-1	-0.822	-0.886	96.603	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	322	LEU	0	-0.056	-0.024	96.961	0.000	0.000	0.000	0.000	0.000	0.000
293	A	323	GLU	-1	-0.886	-0.964	99.211	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	324	SER	0	-0.003	0.020	101.182	0.000	0.000	0.000	0.000	0.000	0.000
295	A	325	LYS	1	0.756	0.843	98.744	0.002	0.002	0.000	0.000	0.000	0.000
296	A	326	VAL	0	-0.013	-0.010	102.352	0.000	0.000	0.000	0.000	0.000	0.000
297	A	327	ALA	0	0.085	0.056	104.990	0.000	0.000	0.000	0.000	0.000	0.000
298	A	328	ALA	0	-0.023	-0.013	107.000	0.000	0.000	0.000	0.000	0.000	0.000
299	A	329	LEU	0	-0.059	-0.026	107.191	0.000	0.000	0.000	0.000	0.000	0.000
300	A	330	LEU	0	0.056	0.034	109.124	0.000	0.000	0.000	0.000	0.000	0.000
301	A	331	GLU	-1	-0.879	-0.929	110.951	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	332	ARG	1	0.766	0.855	110.281	0.002	0.002	0.000	0.000	0.000	0.000
303	A	333	THR	0	-0.031	-0.027	112.117	0.000	0.000	0.000	0.000	0.000	0.000
304	A	334	GLN	0	0.001	0.001	114.760	0.000	0.000	0.000	0.000	0.000	0.000
305	A	335	SER	0	-0.010	0.000	117.079	0.000	0.000	0.000	0.000	0.000	0.000
306	A	336	THR	0	-0.075	-0.053	116.932	0.000	0.000	0.000	0.000	0.000	0.000
307	A	337	CYS	0	-0.008	-0.010	117.774	0.000	0.000	0.000	0.000	0.000	0.000
308	A	338	GLN	0	0.009	0.016	120.236	0.000	0.000	0.000	0.000	0.000	0.000
309	A	339	ALA	0	-0.023	-0.008	122.421	0.000	0.000	0.000	0.000	0.000	0.000
310	A	340	ARG	1	0.736	0.829	120.553	0.002	0.002	0.000	0.000	0.000	0.000
311	A	341	GLU	-1	-0.820	-0.911	124.425	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	342	ALA	0	-0.039	-0.008	126.314	0.000	0.000	0.000	0.000	0.000	0.000
313	A	343	ALA	0	-0.048	-0.031	127.675	0.000	0.000	0.000	0.000	0.000	0.000
314	A	344	ARG	1	0.763	0.881	123.409	0.002	0.002	0.000	0.000	0.000	0.000
315	A	345	GLN	0	-0.001	-0.017	130.818	0.000	0.000	0.000	0.000	0.000	0.000
316	A	346	GLN	0	-0.027	-0.015	131.749	0.000	0.000	0.000	0.000	0.000	0.000
317	A	347	LEU	0	-0.017	0.002	132.912	0.000	0.000	0.000	0.000	0.000	0.000
318	A	348	LEU	0	-0.064	-0.019	135.948	0.000	0.000	0.000	0.000	0.000	0.000

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