FMO DATABASE

FMODB ID: 5JJ4Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3710976.876102
FMO2-HF: Nuclear repulsion	3580934.466366
FMO2-HF: Total energy	-130042.409736
FMO2-MP2: Total energy	-130417.631783

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.
-7.274	-5.54	4.984	-1.33	-5.391	0.01

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 : 0.017 / q_NPA : -0.006

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	0.029	-0.010	2.962	-3.119	-1.001	0.185	-0.358	-1.946	0.005
4	A	14	GLU	-1	-0.904	-0.943	3.405	-2.217	-1.626	0.005	-0.116	-0.481	0.000
5	A	15	GLU	-1	-0.904	-0.953	5.061	-0.178	0.051	-0.001	-0.012	-0.216	0.000
6	A	16	LYS	1	0.785	0.894	6.727	-0.989	-0.989	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.017	0.013	7.769	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	18	LYS	1	0.951	0.977	9.148	0.095	0.095	0.000	0.000	0.000	0.000
9	A	19	LEU	0	-0.046	-0.022	11.130	0.028	0.028	0.000	0.000	0.000	0.000
10	A	20	LEU	0	0.016	-0.004	12.552	0.002	0.002	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.948	0.992	9.989	0.306	0.306	0.000	0.000	0.000	0.000
12	A	22	GLU	-1	-0.922	-0.963	14.981	-0.103	-0.103	0.000	0.000	0.000	0.000
13	A	23	MET	0	-0.072	-0.034	17.115	0.007	0.007	0.000	0.000	0.000	0.000
14	A	24	MET	0	-0.022	-0.002	17.393	0.011	0.011	0.000	0.000	0.000	0.000
15	A	25	ALA	0	0.067	0.043	19.173	0.001	0.001	0.000	0.000	0.000	0.000
16	A	26	LYS	1	0.861	0.932	21.078	0.005	0.005	0.000	0.000	0.000	0.000
17	A	27	ILE	0	-0.029	-0.024	21.546	0.003	0.003	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.954	-0.977	21.361	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	29	ASP	-1	-0.867	-0.923	24.973	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	30	LYS	1	0.825	0.914	27.168	0.004	0.004	0.000	0.000	0.000	0.000
21	A	31	ASN	0	0.052	0.011	26.468	0.005	0.005	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.829	-0.871	29.081	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	33	VAL	0	0.029	0.007	30.820	0.002	0.002	0.000	0.000	0.000	0.000
24	A	34	LEU	0	-0.070	-0.046	32.660	0.002	0.002	0.000	0.000	0.000	0.000
25	A	35	ASP	-1	-0.820	-0.917	31.887	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	36	GLN	0	-0.058	-0.026	34.290	0.001	0.001	0.000	0.000	0.000	0.000
27	A	37	PHE	0	-0.052	-0.029	37.067	0.001	0.001	0.000	0.000	0.000	0.000
28	A	38	MET	0	-0.069	-0.038	37.287	0.001	0.001	0.000	0.000	0.000	0.000
29	A	39	ASP	-1	-0.842	-0.921	37.506	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	40	SER	0	-0.089	-0.046	40.477	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	41	MET	0	-0.100	-0.049	41.733	0.001	0.001	0.000	0.000	0.000	0.000
32	A	42	GLN	0	-0.061	-0.025	43.988	0.001	0.001	0.000	0.000	0.000	0.000
33	A	43	LEU	0	-0.061	-0.023	43.381	0.001	0.001	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.773	-0.900	40.848	0.004	0.004	0.000	0.000	0.000	0.000
35	A	45	PRO	0	-0.106	-0.060	38.875	0.001	0.001	0.000	0.000	0.000	0.000
36	A	46	GLU	-1	-1.019	-0.997	42.190	0.006	0.006	0.000	0.000	0.000	0.000
37	A	47	THR	0	-0.056	-0.013	44.539	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	48	VAL	0	0.041	0.016	47.195	0.000	0.000	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.826	-0.921	50.067	0.005	0.005	0.000	0.000	0.000	0.000
40	A	50	ASN	0	-0.014	-0.023	52.085	0.000	0.000	0.000	0.000	0.000	0.000
41	A	51	LEU	0	0.015	0.014	53.886	0.001	0.001	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-1.005	-1.011	53.804	0.007	0.007	0.000	0.000	0.000	0.000
43	A	53	ALA	0	0.035	0.008	55.592	0.000	0.000	0.000	0.000	0.000	0.000
44	A	54	TYR	0	-0.073	-0.074	57.123	0.000	0.000	0.000	0.000	0.000	0.000
45	A	55	SER	0	-0.026	-0.012	60.672	0.000	0.000	0.000	0.000	0.000	0.000
46	A	56	HIS	0	-0.038	-0.016	57.776	0.000	0.000	0.000	0.000	0.000	0.000
47	A	57	ILE	0	0.012	0.003	61.634	0.000	0.000	0.000	0.000	0.000	0.000
48	A	58	PRO	0	0.028	0.011	60.653	0.000	0.000	0.000	0.000	0.000	0.000
49	A	59	PRO	0	0.050	0.014	58.497	0.000	0.000	0.000	0.000	0.000	0.000
50	A	60	GLN	0	0.109	0.049	61.392	0.000	0.000	0.000	0.000	0.000	0.000
51	A	61	LEU	0	0.013	0.012	63.092	0.000	0.000	0.000	0.000	0.000	0.000
52	A	62	MET	0	-0.011	-0.007	63.118	0.000	0.000	0.000	0.000	0.000	0.000
53	A	63	GLU	-1	-0.942	-0.959	64.189	0.003	0.003	0.000	0.000	0.000	0.000
54	A	64	LYS	1	0.886	0.949	65.385	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	65	CYS	0	-0.014	0.001	69.352	0.000	0.000	0.000	0.000	0.000	0.000
56	A	66	ALA	0	0.018	0.006	69.841	0.000	0.000	0.000	0.000	0.000	0.000
57	A	67	ALA	0	-0.005	-0.008	70.644	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	LEU	0	-0.052	-0.033	72.502	0.000	0.000	0.000	0.000	0.000	0.000
59	A	69	SER	0	-0.046	-0.018	74.846	0.000	0.000	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.040	-0.004	74.838	0.000	0.000	0.000	0.000	0.000	0.000
61	A	71	ARG	1	0.890	0.964	75.287	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	72	PRO	0	0.062	0.027	79.789	0.000	0.000	0.000	0.000	0.000	0.000
63	A	73	ASP	-1	-0.949	-0.985	81.562	0.002	0.002	0.000	0.000	0.000	0.000
64	A	74	THR	0	0.023	0.014	78.440	0.000	0.000	0.000	0.000	0.000	0.000
65	A	75	VAL	0	0.008	-0.001	80.198	0.000	0.000	0.000	0.000	0.000	0.000
66	A	76	ARG	1	0.912	0.964	82.669	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	77	ASN	0	0.070	0.030	85.054	0.000	0.000	0.000	0.000	0.000	0.000
68	A	78	LEU	0	-0.006	0.009	81.177	0.000	0.000	0.000	0.000	0.000	0.000
69	A	79	VAL	0	-0.003	-0.015	85.027	0.000	0.000	0.000	0.000	0.000	0.000
70	A	80	GLN	0	0.004	0.004	87.268	0.000	0.000	0.000	0.000	0.000	0.000
71	A	81	SER	0	0.036	0.033	87.659	0.000	0.000	0.000	0.000	0.000	0.000
72	A	82	MET	0	0.033	0.004	86.366	0.000	0.000	0.000	0.000	0.000	0.000
73	A	83	GLN	0	-0.022	0.006	89.538	0.000	0.000	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.019	-0.016	92.808	0.000	0.000	0.000	0.000	0.000	0.000
75	A	85	LEU	0	-0.009	0.002	89.394	0.000	0.000	0.000	0.000	0.000	0.000
76	A	86	SER	0	-0.009	-0.010	92.069	0.000	0.000	0.000	0.000	0.000	0.000
77	A	87	GLY	0	-0.016	-0.002	94.404	0.000	0.000	0.000	0.000	0.000	0.000
78	A	88	VAL	0	0.046	0.016	96.537	0.000	0.000	0.000	0.000	0.000	0.000
79	A	89	PHE	0	-0.047	-0.009	93.372	0.000	0.000	0.000	0.000	0.000	0.000
80	A	90	THR	0	-0.043	-0.032	97.044	0.000	0.000	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.889	-0.939	99.688	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	92	VAL	0	0.011	0.005	99.123	0.000	0.000	0.000	0.000	0.000	0.000
83	A	93	GLU	-1	-0.930	-0.969	97.935	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.009	-0.003	102.061	0.000	0.000	0.000	0.000	0.000	0.000
85	A	95	SER	0	0.075	0.038	105.091	0.000	0.000	0.000	0.000	0.000	0.000
86	A	96	LEU	0	-0.030	-0.023	101.587	0.000	0.000	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.832	0.898	105.934	0.001	0.001	0.000	0.000	0.000	0.000
88	A	98	ASP	-1	-0.853	-0.922	107.667	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	99	ILE	0	-0.058	-0.034	107.528	0.000	0.000	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.749	0.863	108.793	0.002	0.002	0.000	0.000	0.000	0.000
91	A	101	ASP	-1	-0.805	-0.885	110.829	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	102	LEU	0	0.022	0.008	113.604	0.000	0.000	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.029	-0.023	111.594	0.000	0.000	0.000	0.000	0.000	0.000
94	A	104	GLU	-1	-0.895	-0.925	112.295	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.944	-0.968	116.301	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.831	-0.924	118.630	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.841	-0.911	117.990	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	108	LEU	0	-0.034	-0.018	120.056	0.000	0.000	0.000	0.000	0.000	0.000
99	A	109	LEU	0	-0.046	-0.027	122.243	0.000	0.000	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.864	-0.920	122.918	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	111	GLN	0	-0.082	-0.046	120.787	0.000	0.000	0.000	0.000	0.000	0.000
102	A	112	LYS	1	0.933	0.962	125.520	0.001	0.001	0.000	0.000	0.000	0.000
103	A	113	PHE	0	-0.003	-0.001	128.067	0.000	0.000	0.000	0.000	0.000	0.000
104	A	114	GLN	0	-0.042	-0.034	126.753	0.000	0.000	0.000	0.000	0.000	0.000
105	A	115	GLU	-1	-0.964	-0.962	129.542	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	116	ALA	0	-0.093	-0.041	131.204	0.000	0.000	0.000	0.000	0.000	0.000
107	A	117	VAL	0	-0.057	-0.014	131.917	0.000	0.000	0.000	0.000	0.000	0.000
108	A	128	LYS	1	1.034	1.008	119.873	0.002	0.002	0.000	0.000	0.000	0.000
109	A	129	ALA	0	-0.078	-0.024	117.510	0.000	0.000	0.000	0.000	0.000	0.000
110	A	130	GLU	-1	-0.805	-0.924	115.928	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	131	LEU	0	0.021	0.013	115.105	0.000	0.000	0.000	0.000	0.000	0.000
112	A	132	ALA	0	-0.039	-0.017	114.014	0.000	0.000	0.000	0.000	0.000	0.000
113	A	133	GLU	-1	-0.881	-0.935	110.762	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	134	VAL	0	0.052	0.031	110.248	0.000	0.000	0.000	0.000	0.000	0.000
115	A	135	ARG	1	0.900	0.943	109.931	0.002	0.002	0.000	0.000	0.000	0.000
116	A	136	ARG	1	0.901	0.955	104.903	0.002	0.002	0.000	0.000	0.000	0.000
117	A	137	GLU	-1	-0.866	-0.952	105.828	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	138	TRP	0	0.032	0.018	105.040	0.000	0.000	0.000	0.000	0.000	0.000
119	A	139	ALA	0	-0.008	-0.011	104.511	0.000	0.000	0.000	0.000	0.000	0.000
120	A	140	LYS	1	0.864	0.947	100.557	0.002	0.002	0.000	0.000	0.000	0.000
121	A	141	TYR	0	0.047	0.001	100.390	0.000	0.000	0.000	0.000	0.000	0.000
122	A	142	MET	0	0.032	0.035	100.102	0.000	0.000	0.000	0.000	0.000	0.000
123	A	143	GLU	-1	-0.903	-0.944	96.850	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	144	VAL	0	-0.137	-0.075	95.670	0.000	0.000	0.000	0.000	0.000	0.000
125	A	145	HIS	0	0.048	0.019	95.107	0.000	0.000	0.000	0.000	0.000	0.000
126	A	146	GLU	-1	-0.893	-0.933	94.663	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	147	LYS	1	0.871	0.932	91.587	0.002	0.002	0.000	0.000	0.000	0.000
128	A	148	ALA	0	-0.032	-0.014	90.590	0.000	0.000	0.000	0.000	0.000	0.000
129	A	149	SER	0	0.055	0.017	90.379	0.000	0.000	0.000	0.000	0.000	0.000
130	A	150	PHE	0	-0.019	0.009	82.978	0.000	0.000	0.000	0.000	0.000	0.000
131	A	151	THR	0	0.030	0.003	85.517	0.000	0.000	0.000	0.000	0.000	0.000
132	A	152	ASN	0	0.012	0.014	86.078	0.000	0.000	0.000	0.000	0.000	0.000
133	A	153	SER	0	0.046	0.015	86.732	0.000	0.000	0.000	0.000	0.000	0.000
134	A	154	GLU	-1	-0.970	-0.979	81.263	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	155	LEU	0	-0.045	-0.019	82.548	0.000	0.000	0.000	0.000	0.000	0.000
136	A	156	HIS	0	0.003	-0.006	83.557	0.000	0.000	0.000	0.000	0.000	0.000
137	A	157	ARG	1	0.957	0.991	75.946	0.002	0.002	0.000	0.000	0.000	0.000
138	A	158	ALA	0	-0.010	-0.015	79.077	0.000	0.000	0.000	0.000	0.000	0.000
139	A	159	MET	0	-0.004	0.000	79.462	0.000	0.000	0.000	0.000	0.000	0.000
140	A	160	ASN	0	-0.039	-0.024	81.163	0.000	0.000	0.000	0.000	0.000	0.000
141	A	161	LEU	0	-0.076	-0.024	75.070	0.000	0.000	0.000	0.000	0.000	0.000
142	A	162	HIS	0	0.079	0.040	73.372	0.000	0.000	0.000	0.000	0.000	0.000
143	A	163	VAL	0	0.003	0.005	77.121	0.000	0.000	0.000	0.000	0.000	0.000
144	A	164	GLY	0	-0.012	-0.007	78.685	0.000	0.000	0.000	0.000	0.000	0.000
145	A	165	ASN	0	0.053	0.000	73.340	0.000	0.000	0.000	0.000	0.000	0.000
146	A	166	LEU	0	-0.015	-0.007	74.994	0.000	0.000	0.000	0.000	0.000	0.000
147	A	167	ARG	1	0.919	0.963	76.678	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	168	LEU	0	-0.012	0.002	72.483	0.000	0.000	0.000	0.000	0.000	0.000
149	A	169	LEU	0	-0.019	-0.016	70.350	0.000	0.000	0.000	0.000	0.000	0.000
150	A	170	SER	0	-0.033	-0.021	73.882	0.000	0.000	0.000	0.000	0.000	0.000
151	A	171	GLY	0	-0.030	0.002	76.410	0.000	0.000	0.000	0.000	0.000	0.000
152	A	172	PRO	0	-0.001	-0.005	75.582	0.000	0.000	0.000	0.000	0.000	0.000
153	A	173	LEU	0	0.087	0.027	68.995	0.000	0.000	0.000	0.000	0.000	0.000
154	A	174	ASP	-1	-0.963	-0.984	71.168	0.004	0.004	0.000	0.000	0.000	0.000
155	A	175	GLN	0	0.013	0.003	72.149	0.000	0.000	0.000	0.000	0.000	0.000
156	A	176	VAL	0	0.022	0.014	68.663	0.000	0.000	0.000	0.000	0.000	0.000
157	A	177	ARG	1	0.933	0.958	66.216	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	178	ALA	0	-0.043	-0.011	68.411	0.000	0.000	0.000	0.000	0.000	0.000
159	A	179	ALA	0	-0.022	-0.003	70.533	0.000	0.000	0.000	0.000	0.000	0.000
160	A	180	LEU	0	-0.047	-0.010	64.089	0.000	0.000	0.000	0.000	0.000	0.000
161	A	181	PRO	0	-0.049	-0.006	64.241	0.000	0.000	0.000	0.000	0.000	0.000
162	A	182	THR	0	0.044	0.006	63.823	0.000	0.000	0.000	0.000	0.000	0.000
163	A	183	PRO	0	0.019	0.005	60.358	0.000	0.000	0.000	0.000	0.000	0.000
164	A	184	ALA	0	-0.033	-0.015	63.119	0.000	0.000	0.000	0.000	0.000	0.000
165	A	185	LEU	0	-0.008	0.009	58.375	0.000	0.000	0.000	0.000	0.000	0.000
166	A	186	SER	0	-0.006	-0.009	62.511	0.000	0.000	0.000	0.000	0.000	0.000
167	A	187	PRO	0	-0.015	-0.035	61.452	0.000	0.000	0.000	0.000	0.000	0.000
168	A	188	GLU	-1	-0.876	-0.934	58.868	0.006	0.006	0.000	0.000	0.000	0.000
169	A	189	ASP	-1	-0.796	-0.889	58.049	0.004	0.004	0.000	0.000	0.000	0.000
170	A	190	LYS	1	0.902	0.949	56.553	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	191	ALA	0	-0.001	0.001	55.386	0.001	0.001	0.000	0.000	0.000	0.000
172	A	192	VAL	0	0.025	0.017	53.354	0.001	0.001	0.000	0.000	0.000	0.000
173	A	193	LEU	0	0.019	0.014	51.946	0.000	0.000	0.000	0.000	0.000	0.000
174	A	194	GLN	0	-0.039	-0.026	50.644	0.001	0.001	0.000	0.000	0.000	0.000
175	A	195	ASN	0	0.028	0.022	48.879	0.002	0.002	0.000	0.000	0.000	0.000
176	A	196	LEU	0	0.051	0.031	46.502	0.001	0.001	0.000	0.000	0.000	0.000
177	A	197	LYS	1	1.007	1.002	45.950	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	198	ARG	1	0.851	0.923	45.027	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	199	ILE	0	-0.064	-0.034	42.426	0.001	0.001	0.000	0.000	0.000	0.000
180	A	200	LEU	0	0.063	0.026	41.396	0.001	0.001	0.000	0.000	0.000	0.000
181	A	201	ALA	0	0.011	0.017	40.386	0.001	0.001	0.000	0.000	0.000	0.000
182	A	202	LYS	1	0.926	0.961	39.157	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	203	VAL	0	-0.009	-0.006	36.385	0.002	0.002	0.000	0.000	0.000	0.000
184	A	204	GLN	0	0.024	0.009	35.144	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	205	GLU	-1	-0.930	-0.962	34.817	0.026	0.026	0.000	0.000	0.000	0.000
186	A	206	MET	0	-0.069	-0.023	32.254	0.003	0.003	0.000	0.000	0.000	0.000
187	A	207	ARG	1	0.898	0.950	31.016	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	208	ASP	-1	-0.821	-0.907	29.894	0.028	0.028	0.000	0.000	0.000	0.000
189	A	209	GLN	0	-0.054	-0.048	29.424	0.005	0.005	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.814	0.899	26.139	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	211	VAL	0	0.061	0.026	25.253	0.005	0.005	0.000	0.000	0.000	0.000
192	A	212	SER	0	-0.023	-0.002	24.641	0.011	0.011	0.000	0.000	0.000	0.000
193	A	213	LEU	0	-0.029	-0.028	23.710	0.011	0.011	0.000	0.000	0.000	0.000
194	A	214	GLU	-1	-0.827	-0.913	20.420	0.042	0.042	0.000	0.000	0.000	0.000
195	A	215	GLN	0	0.024	-0.001	19.825	0.011	0.011	0.000	0.000	0.000	0.000
196	A	216	GLN	0	-0.004	-0.003	20.150	0.026	0.026	0.000	0.000	0.000	0.000
197	A	217	LEU	0	-0.031	-0.006	15.982	0.027	0.027	0.000	0.000	0.000	0.000
198	A	218	ARG	1	0.854	0.917	15.511	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	219	GLU	-1	-0.939	-0.963	15.372	0.181	0.181	0.000	0.000	0.000	0.000
200	A	220	LEU	0	-0.066	-0.035	14.674	0.036	0.036	0.000	0.000	0.000	0.000
201	A	221	ILE	0	0.011	-0.003	10.554	0.066	0.066	0.000	0.000	0.000	0.000
202	A	222	GLN	0	-0.050	-0.007	10.745	0.141	0.141	0.000	0.000	0.000	0.000
203	A	223	LYS	1	0.987	0.996	11.494	-0.165	-0.165	0.000	0.000	0.000	0.000
204	A	224	ASP	-1	-0.811	-0.872	9.990	0.570	0.570	0.000	0.000	0.000	0.000
205	A	225	ASP	-1	-0.871	-0.920	7.632	1.148	1.148	0.000	0.000	0.000	0.000
206	A	226	ILE	0	-0.074	-0.042	4.344	-0.280	-0.162	-0.001	-0.010	-0.107	0.000
207	A	227	THR	0	-0.035	-0.020	6.386	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	238	MET	0	0.068	0.044	10.060	0.034	0.034	0.000	0.000	0.000	0.000
209	A	239	LYS	1	0.916	0.930	2.592	-3.143	-2.417	0.237	-0.251	-0.713	0.003
210	A	240	LYS	1	0.926	0.955	7.536	-0.131	-0.131	0.000	0.000	0.000	0.000
211	A	241	LEU	0	-0.002	0.011	6.457	-0.031	-0.031	0.000	0.000	0.000	0.000
212	A	242	PHE	0	0.042	0.004	2.087	0.784	-1.264	4.559	-0.583	-1.928	0.002
213	A	243	GLU	-1	-0.794	-0.890	7.804	0.219	0.219	0.000	0.000	0.000	0.000
214	A	244	GLU	-1	-0.860	-0.911	11.079	0.163	0.163	0.000	0.000	0.000	0.000
215	A	245	GLN	0	-0.022	-0.017	8.587	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	246	LEU	0	0.022	0.002	8.780	0.004	0.004	0.000	0.000	0.000	0.000
217	A	247	LYS	1	0.889	0.932	11.285	-0.209	-0.209	0.000	0.000	0.000	0.000
218	A	248	LYS	1	0.752	0.894	11.261	-0.449	-0.449	0.000	0.000	0.000	0.000
219	A	249	TYR	0	-0.010	-0.018	10.843	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	250	ASP	-1	-0.888	-0.946	16.231	0.103	0.103	0.000	0.000	0.000	0.000
221	A	251	GLN	0	-0.028	-0.013	18.711	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	252	LEU	0	0.067	0.029	18.392	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	253	LYS	1	0.938	0.973	16.292	-0.069	-0.069	0.000	0.000	0.000	0.000
224	A	254	VAL	0	-0.011	0.006	20.912	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	255	TYR	0	-0.005	-0.007	24.156	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	256	LEU	0	0.043	0.016	21.054	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	257	GLU	-1	-0.855	-0.932	23.268	0.008	0.008	0.000	0.000	0.000	0.000
228	A	258	GLN	0	-0.052	-0.027	26.119	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	259	ASN	0	-0.046	-0.004	27.691	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	260	LEU	0	0.021	0.003	24.432	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	261	ALA	0	-0.033	-0.015	28.978	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	262	ALA	0	-0.048	-0.016	31.420	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	263	GLN	0	0.049	0.010	32.122	0.002	0.002	0.000	0.000	0.000	0.000
234	A	264	ASP	-1	-0.856	-0.930	34.581	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	265	ARG	1	0.949	0.964	36.695	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	266	VAL	0	-0.023	-0.005	36.942	0.000	0.000	0.000	0.000	0.000	0.000
237	A	267	LEU	0	0.053	0.031	36.251	0.000	0.000	0.000	0.000	0.000	0.000
238	A	268	CYS	0	-0.018	0.001	39.985	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	269	ALA	0	-0.003	0.006	42.739	0.000	0.000	0.000	0.000	0.000	0.000
240	A	270	LEU	0	-0.012	-0.005	41.238	0.000	0.000	0.000	0.000	0.000	0.000
241	A	271	THR	0	0.012	-0.012	42.972	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	272	GLU	-1	-0.962	-0.972	45.505	0.004	0.004	0.000	0.000	0.000	0.000
243	A	273	ALA	0	-0.023	-0.020	47.510	0.000	0.000	0.000	0.000	0.000	0.000
244	A	274	ASN	0	0.075	0.016	46.939	0.000	0.000	0.000	0.000	0.000	0.000
245	A	275	VAL	0	-0.033	-0.012	49.006	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	276	GLN	0	-0.075	-0.042	51.516	0.000	0.000	0.000	0.000	0.000	0.000
247	A	277	TYR	0	-0.003	0.009	50.037	0.000	0.000	0.000	0.000	0.000	0.000
248	A	278	ALA	0	0.004	0.012	53.120	0.000	0.000	0.000	0.000	0.000	0.000
249	A	279	ALA	0	-0.005	-0.005	54.000	0.000	0.000	0.000	0.000	0.000	0.000
250	A	280	VAL	0	0.052	0.016	55.562	0.000	0.000	0.000	0.000	0.000	0.000
251	A	281	ARG	1	0.920	0.980	47.754	0.000	0.000	0.000	0.000	0.000	0.000
252	A	282	ARG	1	0.921	0.963	54.763	0.001	0.001	0.000	0.000	0.000	0.000
253	A	283	VAL	0	-0.016	-0.010	57.680	0.000	0.000	0.000	0.000	0.000	0.000
254	A	284	LEU	0	0.026	-0.002	55.169	0.000	0.000	0.000	0.000	0.000	0.000
255	A	285	SER	0	0.010	0.035	55.572	0.000	0.000	0.000	0.000	0.000	0.000
256	A	286	ASP	-1	-0.928	-0.975	57.127	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	287	LEU	0	-0.079	-0.044	60.175	0.000	0.000	0.000	0.000	0.000	0.000
258	A	288	ASP	-1	-0.784	-0.852	55.447	0.002	0.002	0.000	0.000	0.000	0.000
259	A	289	GLN	0	0.009	0.005	58.401	0.000	0.000	0.000	0.000	0.000	0.000
260	A	290	LYS	1	0.930	0.973	60.510	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	291	TRP	0	0.014	0.012	59.722	0.000	0.000	0.000	0.000	0.000	0.000
262	A	292	ASN	0	-0.005	-0.012	57.600	0.000	0.000	0.000	0.000	0.000	0.000
263	A	293	SER	0	-0.040	-0.015	61.509	0.000	0.000	0.000	0.000	0.000	0.000
264	A	294	THR	0	0.018	0.006	64.664	0.000	0.000	0.000	0.000	0.000	0.000
265	A	295	LEU	0	0.015	0.032	61.097	0.000	0.000	0.000	0.000	0.000	0.000
266	A	296	GLN	0	0.001	-0.002	62.129	0.000	0.000	0.000	0.000	0.000	0.000
267	A	297	THR	0	-0.077	-0.060	65.183	0.000	0.000	0.000	0.000	0.000	0.000
268	A	298	LEU	0	0.016	0.006	68.126	0.000	0.000	0.000	0.000	0.000	0.000
269	A	299	VAL	0	-0.022	-0.013	64.407	0.000	0.000	0.000	0.000	0.000	0.000
270	A	300	ALA	0	0.030	0.021	67.752	0.000	0.000	0.000	0.000	0.000	0.000
271	A	301	SER	0	0.001	-0.004	69.539	0.000	0.000	0.000	0.000	0.000	0.000
272	A	302	TYR	0	-0.046	-0.027	69.929	0.000	0.000	0.000	0.000	0.000	0.000
273	A	303	GLU	-1	-0.971	-0.997	66.168	0.000	0.000	0.000	0.000	0.000	0.000
274	A	304	ALA	0	-0.004	0.018	71.068	0.000	0.000	0.000	0.000	0.000	0.000
275	A	305	TYR	0	-0.020	-0.013	74.174	0.000	0.000	0.000	0.000	0.000	0.000
276	A	306	GLU	-1	-0.851	-0.945	75.243	0.000	0.000	0.000	0.000	0.000	0.000
277	A	307	ASP	-1	-0.842	-0.927	76.020	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	308	LEU	0	-0.035	-0.019	77.984	0.000	0.000	0.000	0.000	0.000	0.000
279	A	309	MET	0	-0.032	-0.008	80.320	0.000	0.000	0.000	0.000	0.000	0.000
280	A	310	LYS	1	0.913	0.963	78.561	0.000	0.000	0.000	0.000	0.000	0.000
281	A	311	LYS	1	0.994	1.010	78.641	0.001	0.001	0.000	0.000	0.000	0.000
282	A	312	SER	0	-0.068	-0.045	83.703	0.000	0.000	0.000	0.000	0.000	0.000
283	A	313	GLN	0	-0.072	-0.042	85.789	0.000	0.000	0.000	0.000	0.000	0.000
284	A	314	GLU	-1	-0.880	-0.936	83.643	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	315	GLY	0	-0.013	-0.005	87.792	0.000	0.000	0.000	0.000	0.000	0.000
286	A	316	ARG	1	0.887	0.915	88.616	0.000	0.000	0.000	0.000	0.000	0.000
287	A	317	ASP	-1	-0.903	-0.942	90.239	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	318	PHE	0	-0.056	-0.027	91.436	0.000	0.000	0.000	0.000	0.000	0.000
289	A	319	TYR	0	0.010	-0.028	92.478	0.000	0.000	0.000	0.000	0.000	0.000
290	A	320	ALA	0	0.012	0.029	95.566	0.000	0.000	0.000	0.000	0.000	0.000
291	A	321	ASP	-1	-0.921	-0.958	96.780	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	322	LEU	0	-0.053	-0.031	97.017	0.000	0.000	0.000	0.000	0.000	0.000
293	A	323	GLU	-1	-0.887	-0.959	99.275	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	324	SER	0	0.018	0.024	101.256	0.000	0.000	0.000	0.000	0.000	0.000
295	A	325	LYS	1	0.844	0.919	98.766	0.002	0.002	0.000	0.000	0.000	0.000
296	A	326	VAL	0	-0.024	-0.015	102.195	0.000	0.000	0.000	0.000	0.000	0.000
297	A	327	ALA	0	0.096	0.062	105.055	0.000	0.000	0.000	0.000	0.000	0.000
298	A	328	ALA	0	-0.019	-0.010	107.067	0.000	0.000	0.000	0.000	0.000	0.000
299	A	329	LEU	0	-0.051	-0.026	107.143	0.000	0.000	0.000	0.000	0.000	0.000
300	A	330	LEU	0	0.048	0.031	109.192	0.000	0.000	0.000	0.000	0.000	0.000
301	A	331	GLU	-1	-0.905	-0.946	111.017	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	332	ARG	1	0.788	0.885	110.586	0.001	0.001	0.000	0.000	0.000	0.000
303	A	333	THR	0	-0.030	-0.029	112.156	0.000	0.000	0.000	0.000	0.000	0.000
304	A	334	GLN	0	0.026	0.013	114.662	0.000	0.000	0.000	0.000	0.000	0.000
305	A	335	SER	0	-0.032	-0.005	117.144	0.000	0.000	0.000	0.000	0.000	0.000
306	A	336	THR	0	-0.018	-0.022	117.186	0.000	0.000	0.000	0.000	0.000	0.000
307	A	337	CYS	0	-0.009	-0.009	117.422	0.000	0.000	0.000	0.000	0.000	0.000
308	A	338	GLN	0	-0.003	0.005	120.446	0.000	0.000	0.000	0.000	0.000	0.000
309	A	339	ALA	0	-0.013	0.000	122.491	0.000	0.000	0.000	0.000	0.000	0.000
310	A	340	ARG	1	0.801	0.892	120.761	0.001	0.001	0.000	0.000	0.000	0.000
311	A	341	GLU	-1	-0.831	-0.909	124.487	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	342	ALA	0	-0.034	-0.006	126.375	0.000	0.000	0.000	0.000	0.000	0.000
313	A	343	ALA	0	-0.053	-0.034	127.779	0.000	0.000	0.000	0.000	0.000	0.000
314	A	344	ARG	1	0.792	0.900	123.630	0.001	0.001	0.000	0.000	0.000	0.000
315	A	345	GLN	0	-0.009	-0.019	130.875	0.000	0.000	0.000	0.000	0.000	0.000
316	A	346	GLN	0	-0.007	-0.008	131.666	0.000	0.000	0.000	0.000	0.000	0.000
317	A	347	LEU	0	-0.022	-0.002	132.835	0.000	0.000	0.000	0.000	0.000	0.000
318	A	348	LEU	0	-0.067	-0.020	135.917	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)