FMO DATABASE

FMODB ID: VQQJ1

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	OptAll
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	-3722142.85573
FMO2-HF: Nuclear repulsion	3592097.870289
FMO2-HF: Total energy	-130044.985442
FMO2-MP2: Total energy	-130419.907269

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.
-4.741	-1.209	1.363	-1.429	-3.465	0.004

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 : 0.024 / q_NPA : -0.003

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	0.052	-0.005	3.387	-2.961	-0.751	0.055	-0.908	-1.358	0.002
4	A	14	GLU	-1	-0.800	-0.854	3.281	-1.644	-1.173	0.005	-0.092	-0.385	0.000
5	A	15	GLU	-1	-0.910	-0.961	5.075	-0.320	-0.140	-0.001	-0.009	-0.169	0.000
6	A	16	LYS	1	0.767	0.894	6.894	-1.112	-1.112	0.000	0.000	0.000	0.000
7	A	17	ALA	0	0.020	0.007	7.609	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	18	LYS	1	0.832	0.907	8.928	0.239	0.239	0.000	0.000	0.000	0.000
9	A	19	LEU	0	-0.022	-0.016	10.857	0.037	0.037	0.000	0.000	0.000	0.000
10	A	20	LEU	0	-0.006	-0.012	12.308	0.013	0.013	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.847	0.898	9.031	0.414	0.414	0.000	0.000	0.000	0.000
12	A	22	GLU	-1	-0.816	-0.892	14.836	-0.148	-0.148	0.000	0.000	0.000	0.000
13	A	23	MET	0	-0.071	-0.028	17.093	0.009	0.009	0.000	0.000	0.000	0.000
14	A	24	MET	0	-0.037	-0.008	17.109	0.015	0.015	0.000	0.000	0.000	0.000
15	A	25	ALA	0	0.051	0.037	19.018	0.003	0.003	0.000	0.000	0.000	0.000
16	A	26	LYS	1	0.835	0.895	20.966	0.027	0.027	0.000	0.000	0.000	0.000
17	A	27	ILE	0	-0.026	-0.020	20.965	0.006	0.006	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.935	-0.974	20.824	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	29	ASP	-1	-0.907	-0.950	24.876	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	30	LYS	1	0.755	0.862	26.980	0.013	0.013	0.000	0.000	0.000	0.000
21	A	31	ASN	0	0.047	0.020	26.326	0.005	0.005	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.855	-0.893	28.934	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	33	VAL	0	0.046	0.017	30.736	0.002	0.002	0.000	0.000	0.000	0.000
24	A	34	LEU	0	-0.067	-0.033	32.182	0.002	0.002	0.000	0.000	0.000	0.000
25	A	35	ASP	-1	-0.818	-0.905	31.992	0.003	0.003	0.000	0.000	0.000	0.000
26	A	36	GLN	0	-0.039	-0.030	34.272	0.002	0.002	0.000	0.000	0.000	0.000
27	A	37	PHE	0	-0.040	-0.015	36.805	0.001	0.001	0.000	0.000	0.000	0.000
28	A	38	MET	0	-0.062	-0.024	37.149	0.001	0.001	0.000	0.000	0.000	0.000
29	A	39	ASP	-1	-0.844	-0.920	38.087	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	40	SER	0	-0.067	-0.045	40.387	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	41	MET	0	-0.094	-0.038	41.517	0.000	0.000	0.000	0.000	0.000	0.000
32	A	42	GLN	0	-0.046	-0.029	43.777	0.002	0.002	0.000	0.000	0.000	0.000
33	A	43	LEU	0	-0.054	-0.016	42.991	0.001	0.001	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.768	-0.895	39.365	0.011	0.011	0.000	0.000	0.000	0.000
35	A	45	PRO	0	-0.057	-0.044	38.705	0.000	0.000	0.000	0.000	0.000	0.000
36	A	46	GLU	-1	-1.037	-0.996	41.987	0.011	0.011	0.000	0.000	0.000	0.000
37	A	47	THR	0	-0.070	-0.049	44.205	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	48	VAL	0	0.046	0.028	46.790	0.001	0.001	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.817	-0.880	49.789	0.006	0.006	0.000	0.000	0.000	0.000
40	A	50	ASN	0	-0.003	-0.023	51.870	0.000	0.000	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.009	0.001	53.447	0.001	0.001	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.872	-0.932	54.612	0.011	0.011	0.000	0.000	0.000	0.000
43	A	53	ALA	0	-0.004	-0.018	55.369	0.000	0.000	0.000	0.000	0.000	0.000
44	A	54	TYR	0	-0.047	-0.045	56.727	0.000	0.000	0.000	0.000	0.000	0.000
45	A	55	SER	0	-0.015	-0.008	60.522	0.000	0.000	0.000	0.000	0.000	0.000
46	A	56	HIS	0	-0.091	-0.045	56.606	0.000	0.000	0.000	0.000	0.000	0.000
47	A	57	ILE	0	0.015	0.001	61.273	0.000	0.000	0.000	0.000	0.000	0.000
48	A	58	PRO	0	0.033	0.014	60.575	0.001	0.001	0.000	0.000	0.000	0.000
49	A	59	PRO	0	0.025	0.004	58.575	0.000	0.000	0.000	0.000	0.000	0.000
50	A	60	GLN	0	0.102	0.056	61.254	0.000	0.000	0.000	0.000	0.000	0.000
51	A	61	LEU	0	0.000	0.010	62.977	0.000	0.000	0.000	0.000	0.000	0.000
52	A	62	MET	0	-0.012	-0.009	63.114	0.000	0.000	0.000	0.000	0.000	0.000
53	A	63	GLU	-1	-0.928	-0.956	64.026	0.008	0.008	0.000	0.000	0.000	0.000
54	A	64	LYS	1	0.794	0.899	65.580	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	65	CYS	0	-0.004	0.004	69.234	0.000	0.000	0.000	0.000	0.000	0.000
56	A	66	ALA	0	-0.008	0.007	69.596	0.000	0.000	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.002	-0.014	70.618	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	LEU	0	-0.040	-0.022	72.456	0.000	0.000	0.000	0.000	0.000	0.000
59	A	69	SER	0	-0.039	-0.026	74.514	0.000	0.000	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.045	-0.007	74.278	0.000	0.000	0.000	0.000	0.000	0.000
61	A	71	ARG	1	0.817	0.911	75.316	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	72	PRO	0	0.072	0.049	79.494	0.000	0.000	0.000	0.000	0.000	0.000
63	A	73	ASP	-1	-0.867	-0.918	81.104	0.004	0.004	0.000	0.000	0.000	0.000
64	A	74	THR	0	-0.018	-0.010	77.840	0.000	0.000	0.000	0.000	0.000	0.000
65	A	75	VAL	0	0.033	0.012	79.886	0.000	0.000	0.000	0.000	0.000	0.000
66	A	76	ARG	1	0.844	0.901	82.287	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	77	ASN	0	0.043	0.012	85.041	0.000	0.000	0.000	0.000	0.000	0.000
68	A	78	LEU	0	0.007	0.022	80.895	0.000	0.000	0.000	0.000	0.000	0.000
69	A	79	VAL	0	-0.001	-0.007	84.807	0.000	0.000	0.000	0.000	0.000	0.000
70	A	80	GLN	0	-0.017	-0.006	87.053	0.000	0.000	0.000	0.000	0.000	0.000
71	A	81	SER	0	0.011	-0.003	87.189	0.000	0.000	0.000	0.000	0.000	0.000
72	A	82	MET	0	0.063	0.021	85.998	0.000	0.000	0.000	0.000	0.000	0.000
73	A	83	GLN	0	-0.011	0.017	89.243	0.000	0.000	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.021	-0.017	92.345	0.000	0.000	0.000	0.000	0.000	0.000
75	A	85	LEU	0	-0.018	0.001	89.305	0.000	0.000	0.000	0.000	0.000	0.000
76	A	86	SER	0	-0.027	-0.031	91.706	0.000	0.000	0.000	0.000	0.000	0.000
77	A	87	GLY	0	-0.004	0.009	94.059	0.000	0.000	0.000	0.000	0.000	0.000
78	A	88	VAL	0	0.035	0.014	96.462	0.000	0.000	0.000	0.000	0.000	0.000
79	A	89	PHE	0	-0.041	-0.016	93.445	0.000	0.000	0.000	0.000	0.000	0.000
80	A	90	THR	0	-0.027	-0.024	96.843	0.000	0.000	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.920	-0.951	99.516	0.001	0.001	0.000	0.000	0.000	0.000
82	A	92	VAL	0	0.011	0.012	99.006	0.000	0.000	0.000	0.000	0.000	0.000
83	A	93	GLU	-1	-0.879	-0.940	97.974	0.000	0.000	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.014	-0.004	101.992	0.000	0.000	0.000	0.000	0.000	0.000
85	A	95	SER	0	0.050	0.015	104.933	0.000	0.000	0.000	0.000	0.000	0.000
86	A	96	LEU	0	-0.035	-0.026	101.294	0.000	0.000	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.784	0.881	105.665	0.000	0.000	0.000	0.000	0.000	0.000
88	A	98	ASP	-1	-0.857	-0.927	107.697	0.001	0.001	0.000	0.000	0.000	0.000
89	A	99	ILE	0	-0.060	-0.035	107.181	0.000	0.000	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.761	0.872	108.366	0.000	0.000	0.000	0.000	0.000	0.000
91	A	101	ASP	-1	-0.752	-0.860	110.633	0.000	0.000	0.000	0.000	0.000	0.000
92	A	102	LEU	0	0.030	0.015	113.473	0.000	0.000	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.027	-0.017	111.378	0.000	0.000	0.000	0.000	0.000	0.000
94	A	104	GLU	-1	-0.862	-0.912	112.327	0.000	0.000	0.000	0.000	0.000	0.000
95	A	105	GLU	-1	-0.952	-0.968	116.190	0.000	0.000	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.730	-0.866	118.731	0.000	0.000	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.819	-0.868	117.763	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	108	LEU	0	-0.024	-0.010	119.893	0.000	0.000	0.000	0.000	0.000	0.000
99	A	109	LEU	0	-0.046	-0.023	122.091	0.000	0.000	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.799	-0.878	122.688	0.000	0.000	0.000	0.000	0.000	0.000
101	A	111	GLN	0	-0.092	-0.064	120.089	0.000	0.000	0.000	0.000	0.000	0.000
102	A	112	LYS	1	0.918	0.958	125.174	0.000	0.000	0.000	0.000	0.000	0.000
103	A	113	PHE	0	0.001	0.006	127.676	0.000	0.000	0.000	0.000	0.000	0.000
104	A	114	GLN	0	-0.037	-0.036	126.429	0.000	0.000	0.000	0.000	0.000	0.000
105	A	115	GLU	-1	-0.961	-0.968	129.274	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	116	ALA	0	-0.068	-0.031	130.949	0.000	0.000	0.000	0.000	0.000	0.000
107	A	117	VAL	0	-0.079	-0.016	131.494	0.000	0.000	0.000	0.000	0.000	0.000
108	A	128	LYS	1	0.883	0.941	119.888	0.000	0.000	0.000	0.000	0.000	0.000
109	A	129	ALA	0	-0.047	-0.032	117.180	0.000	0.000	0.000	0.000	0.000	0.000
110	A	130	GLU	-1	-0.715	-0.841	115.625	0.000	0.000	0.000	0.000	0.000	0.000
111	A	131	LEU	0	0.055	0.027	114.664	0.000	0.000	0.000	0.000	0.000	0.000
112	A	132	ALA	0	-0.026	-0.006	113.960	0.000	0.000	0.000	0.000	0.000	0.000
113	A	133	GLU	-1	-0.858	-0.912	110.342	0.000	0.000	0.000	0.000	0.000	0.000
114	A	134	VAL	0	0.054	0.026	109.893	0.000	0.000	0.000	0.000	0.000	0.000
115	A	135	ARG	1	0.829	0.892	109.740	0.000	0.000	0.000	0.000	0.000	0.000
116	A	136	ARG	1	0.881	0.948	104.298	0.001	0.001	0.000	0.000	0.000	0.000
117	A	137	GLU	-1	-0.789	-0.891	105.667	0.000	0.000	0.000	0.000	0.000	0.000
118	A	138	TRP	0	0.032	0.008	104.797	0.000	0.000	0.000	0.000	0.000	0.000
119	A	139	ALA	0	0.001	-0.002	104.278	0.000	0.000	0.000	0.000	0.000	0.000
120	A	140	LYS	1	0.785	0.899	101.398	0.000	0.000	0.000	0.000	0.000	0.000
121	A	141	TYR	0	0.030	-0.011	100.107	0.000	0.000	0.000	0.000	0.000	0.000
122	A	142	MET	0	0.032	0.034	99.785	0.000	0.000	0.000	0.000	0.000	0.000
123	A	143	GLU	-1	-0.943	-0.962	96.600	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	144	VAL	0	-0.110	-0.068	95.492	0.000	0.000	0.000	0.000	0.000	0.000
125	A	145	HIS	0	0.058	0.034	94.897	0.000	0.000	0.000	0.000	0.000	0.000
126	A	146	GLU	-1	-0.902	-0.929	94.486	0.000	0.000	0.000	0.000	0.000	0.000
127	A	147	LYS	1	0.890	0.939	91.213	0.000	0.000	0.000	0.000	0.000	0.000
128	A	148	ALA	0	-0.012	0.003	90.185	0.000	0.000	0.000	0.000	0.000	0.000
129	A	149	SER	0	0.037	0.000	90.225	0.000	0.000	0.000	0.000	0.000	0.000
130	A	150	PHE	0	-0.031	0.005	82.809	0.000	0.000	0.000	0.000	0.000	0.000
131	A	151	THR	0	0.033	0.014	84.842	0.000	0.000	0.000	0.000	0.000	0.000
132	A	152	ASN	0	0.004	0.011	85.831	0.000	0.000	0.000	0.000	0.000	0.000
133	A	153	SER	0	-0.030	-0.024	87.098	0.000	0.000	0.000	0.000	0.000	0.000
134	A	154	GLU	-1	-0.812	-0.906	80.204	0.000	0.000	0.000	0.000	0.000	0.000
135	A	155	LEU	0	-0.019	0.001	82.185	0.000	0.000	0.000	0.000	0.000	0.000
136	A	156	HIS	0	0.006	0.002	83.293	0.000	0.000	0.000	0.000	0.000	0.000
137	A	157	ARG	1	0.852	0.920	76.628	0.000	0.000	0.000	0.000	0.000	0.000
138	A	158	ALA	0	-0.014	-0.018	78.912	0.000	0.000	0.000	0.000	0.000	0.000
139	A	159	MET	0	0.014	0.002	79.091	0.000	0.000	0.000	0.000	0.000	0.000
140	A	160	ASN	0	-0.051	-0.024	80.518	0.000	0.000	0.000	0.000	0.000	0.000
141	A	161	LEU	0	-0.080	-0.026	74.473	0.000	0.000	0.000	0.000	0.000	0.000
142	A	162	HIS	0	0.089	0.067	73.039	0.000	0.000	0.000	0.000	0.000	0.000
143	A	163	VAL	0	0.016	-0.003	76.780	0.000	0.000	0.000	0.000	0.000	0.000
144	A	164	GLY	0	-0.021	-0.005	78.245	0.000	0.000	0.000	0.000	0.000	0.000
145	A	165	ASN	0	0.037	0.004	72.419	0.000	0.000	0.000	0.000	0.000	0.000
146	A	166	LEU	0	-0.001	0.003	74.671	0.000	0.000	0.000	0.000	0.000	0.000
147	A	167	ARG	1	0.920	0.974	76.370	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	168	LEU	0	-0.018	0.002	72.486	0.000	0.000	0.000	0.000	0.000	0.000
149	A	169	LEU	0	-0.006	-0.014	70.140	0.000	0.000	0.000	0.000	0.000	0.000
150	A	170	SER	0	-0.017	-0.019	73.612	0.000	0.000	0.000	0.000	0.000	0.000
151	A	171	GLY	0	0.002	0.007	75.732	0.000	0.000	0.000	0.000	0.000	0.000
152	A	172	PRO	0	-0.017	-0.008	74.878	0.000	0.000	0.000	0.000	0.000	0.000
153	A	173	LEU	0	0.075	0.022	68.727	0.000	0.000	0.000	0.000	0.000	0.000
154	A	174	ASP	-1	-0.901	-0.945	70.298	0.007	0.007	0.000	0.000	0.000	0.000
155	A	175	GLN	0	-0.017	-0.021	71.800	0.000	0.000	0.000	0.000	0.000	0.000
156	A	176	VAL	0	-0.008	-0.010	68.619	0.000	0.000	0.000	0.000	0.000	0.000
157	A	177	ARG	1	0.933	0.962	65.561	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	178	ALA	0	-0.027	-0.006	68.341	0.000	0.000	0.000	0.000	0.000	0.000
159	A	179	ALA	0	-0.012	0.003	70.366	0.000	0.000	0.000	0.000	0.000	0.000
160	A	180	LEU	0	-0.037	-0.005	64.007	0.000	0.000	0.000	0.000	0.000	0.000
161	A	181	PRO	0	-0.054	-0.010	64.050	0.000	0.000	0.000	0.000	0.000	0.000
162	A	182	THR	0	0.052	0.004	63.151	0.000	0.000	0.000	0.000	0.000	0.000
163	A	183	PRO	0	0.043	0.017	59.746	0.000	0.000	0.000	0.000	0.000	0.000
164	A	184	ALA	0	-0.047	-0.010	62.375	0.000	0.000	0.000	0.000	0.000	0.000
165	A	185	LEU	0	-0.007	0.005	58.267	0.000	0.000	0.000	0.000	0.000	0.000
166	A	186	SER	0	-0.003	-0.027	61.931	0.001	0.001	0.000	0.000	0.000	0.000
167	A	187	PRO	0	-0.014	-0.034	61.131	0.000	0.000	0.000	0.000	0.000	0.000
168	A	188	GLU	-1	-0.870	-0.923	58.736	0.006	0.006	0.000	0.000	0.000	0.000
169	A	189	ASP	-1	-0.791	-0.871	57.538	0.005	0.005	0.000	0.000	0.000	0.000
170	A	190	LYS	1	0.871	0.931	56.146	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	191	ALA	0	0.019	0.013	55.161	0.001	0.001	0.000	0.000	0.000	0.000
172	A	192	VAL	0	0.024	0.013	52.839	0.001	0.001	0.000	0.000	0.000	0.000
173	A	193	LEU	0	0.031	0.021	51.602	0.000	0.000	0.000	0.000	0.000	0.000
174	A	194	GLN	0	-0.062	-0.028	50.415	0.002	0.002	0.000	0.000	0.000	0.000
175	A	195	ASN	0	0.011	0.004	48.863	0.002	0.002	0.000	0.000	0.000	0.000
176	A	196	LEU	0	0.064	0.033	46.839	0.001	0.001	0.000	0.000	0.000	0.000
177	A	197	LYS	1	0.965	0.979	45.666	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	198	ARG	1	0.846	0.929	44.619	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	199	ILE	0	-0.049	-0.025	42.212	0.002	0.002	0.000	0.000	0.000	0.000
180	A	200	LEU	0	0.048	0.023	41.097	0.000	0.000	0.000	0.000	0.000	0.000
181	A	201	ALA	0	0.005	0.010	39.976	0.001	0.001	0.000	0.000	0.000	0.000
182	A	202	LYS	1	0.754	0.858	38.762	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	203	VAL	0	0.028	0.008	35.956	0.001	0.001	0.000	0.000	0.000	0.000
184	A	204	GLN	0	0.026	0.004	34.199	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	205	GLU	-1	-0.824	-0.899	34.394	0.028	0.028	0.000	0.000	0.000	0.000
186	A	206	MET	0	-0.055	-0.008	31.867	0.003	0.003	0.000	0.000	0.000	0.000
187	A	207	ARG	1	0.905	0.946	30.775	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	208	ASP	-1	-0.822	-0.906	29.570	0.034	0.034	0.000	0.000	0.000	0.000
189	A	209	GLN	0	-0.073	-0.049	29.170	0.009	0.009	0.000	0.000	0.000	0.000
190	A	210	ARG	1	0.814	0.898	25.838	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	211	VAL	0	0.072	0.029	24.870	0.005	0.005	0.000	0.000	0.000	0.000
192	A	212	SER	0	-0.014	0.006	24.305	0.013	0.013	0.000	0.000	0.000	0.000
193	A	213	LEU	0	-0.031	-0.026	23.703	0.013	0.013	0.000	0.000	0.000	0.000
194	A	214	GLU	-1	-0.796	-0.880	20.117	0.049	0.049	0.000	0.000	0.000	0.000
195	A	215	GLN	0	0.018	0.005	19.470	0.012	0.012	0.000	0.000	0.000	0.000
196	A	216	GLN	0	-0.028	-0.017	19.742	0.026	0.026	0.000	0.000	0.000	0.000
197	A	217	LEU	0	-0.016	-0.003	15.703	0.030	0.030	0.000	0.000	0.000	0.000
198	A	218	ARG	1	0.833	0.892	15.277	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	219	GLU	-1	-0.865	-0.911	14.988	0.244	0.244	0.000	0.000	0.000	0.000
200	A	220	LEU	0	-0.030	-0.022	15.041	0.048	0.048	0.000	0.000	0.000	0.000
201	A	221	ILE	0	0.011	0.001	10.219	0.078	0.078	0.000	0.000	0.000	0.000
202	A	222	GLN	0	-0.074	-0.035	10.951	0.111	0.111	0.000	0.000	0.000	0.000
203	A	223	LYS	1	0.867	0.922	12.041	-0.183	-0.183	0.000	0.000	0.000	0.000
204	A	224	ASP	-1	-0.747	-0.802	10.217	0.600	0.600	0.000	0.000	0.000	0.000
205	A	225	ASP	-1	-0.883	-0.923	7.573	1.609	1.609	0.000	0.000	0.000	0.000
206	A	226	ILE	0	-0.054	-0.029	5.122	-0.241	-0.241	0.000	0.000	0.000	0.000
207	A	227	THR	0	-0.031	-0.014	6.377	0.065	0.065	0.000	0.000	0.000	0.000
208	A	238	MET	0	0.091	0.055	10.169	0.005	0.005	0.000	0.000	0.000	0.000
209	A	239	LYS	1	0.860	0.907	3.714	-0.629	-0.386	0.002	-0.042	-0.202	0.000
210	A	240	LYS	1	0.904	0.936	7.737	0.017	0.017	0.000	0.000	0.000	0.000
211	A	241	LEU	0	0.014	0.027	7.090	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	242	PHE	0	0.058	0.010	2.358	-0.628	-0.200	1.302	-0.378	-1.351	0.002
213	A	243	GLU	-1	-0.767	-0.873	8.207	0.042	0.042	0.000	0.000	0.000	0.000
214	A	244	GLU	-1	-0.882	-0.910	11.606	0.102	0.102	0.000	0.000	0.000	0.000
215	A	245	GLN	0	-0.001	0.011	8.855	0.009	0.009	0.000	0.000	0.000	0.000
216	A	246	LEU	0	0.024	-0.002	9.080	0.002	0.002	0.000	0.000	0.000	0.000
217	A	247	LYS	1	0.847	0.901	11.921	-0.128	-0.128	0.000	0.000	0.000	0.000
218	A	248	LYS	1	0.763	0.877	11.560	-0.457	-0.457	0.000	0.000	0.000	0.000
219	A	249	TYR	0	-0.010	-0.037	10.907	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	250	ASP	-1	-0.835	-0.911	16.651	0.046	0.046	0.000	0.000	0.000	0.000
221	A	251	GLN	0	-0.019	0.001	19.336	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	252	LEU	0	0.061	0.030	18.812	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	253	LYS	1	0.877	0.927	16.687	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	254	VAL	0	-0.015	-0.003	21.368	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	255	TYR	0	-0.016	-0.016	24.774	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	256	LEU	0	0.032	0.018	20.674	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	257	GLU	-1	-0.786	-0.879	23.712	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	258	GLN	0	-0.038	-0.024	26.182	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	259	ASN	0	-0.047	-0.019	27.594	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	260	LEU	0	0.011	0.016	24.193	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	261	ALA	0	-0.019	-0.011	28.798	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	262	ALA	0	-0.044	-0.023	31.468	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	263	GLN	0	0.074	0.025	31.806	0.002	0.002	0.000	0.000	0.000	0.000
234	A	264	ASP	-1	-0.791	-0.880	34.177	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	265	ARG	1	0.931	0.965	36.581	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	266	VAL	0	0.007	0.001	36.714	0.000	0.000	0.000	0.000	0.000	0.000
237	A	267	LEU	0	0.044	0.030	35.902	0.000	0.000	0.000	0.000	0.000	0.000
238	A	268	CYS	0	-0.061	-0.009	39.838	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	269	ALA	0	0.038	0.023	42.734	0.000	0.000	0.000	0.000	0.000	0.000
240	A	270	LEU	0	0.005	-0.001	40.773	0.000	0.000	0.000	0.000	0.000	0.000
241	A	271	THR	0	0.017	-0.012	42.870	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	272	GLU	-1	-0.966	-0.986	45.349	0.002	0.002	0.000	0.000	0.000	0.000
243	A	273	ALA	0	-0.030	-0.017	46.919	0.000	0.000	0.000	0.000	0.000	0.000
244	A	274	ASN	0	0.070	0.026	46.610	0.001	0.001	0.000	0.000	0.000	0.000
245	A	275	VAL	0	-0.037	-0.017	48.668	0.000	0.000	0.000	0.000	0.000	0.000
246	A	276	GLN	0	-0.047	-0.029	51.410	0.001	0.001	0.000	0.000	0.000	0.000
247	A	277	TYR	0	-0.027	-0.046	49.442	0.000	0.000	0.000	0.000	0.000	0.000
248	A	278	ALA	0	-0.006	0.015	52.766	0.000	0.000	0.000	0.000	0.000	0.000
249	A	279	ALA	0	-0.003	-0.003	53.820	0.000	0.000	0.000	0.000	0.000	0.000
250	A	280	VAL	0	0.008	-0.005	54.962	0.000	0.000	0.000	0.000	0.000	0.000
251	A	281	ARG	1	0.872	0.934	47.180	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	282	ARG	1	0.775	0.862	54.364	0.000	0.000	0.000	0.000	0.000	0.000
253	A	283	VAL	0	0.011	-0.003	57.426	0.000	0.000	0.000	0.000	0.000	0.000
254	A	284	LEU	0	0.002	0.002	54.584	0.000	0.000	0.000	0.000	0.000	0.000
255	A	285	SER	0	0.060	0.054	55.115	0.000	0.000	0.000	0.000	0.000	0.000
256	A	286	ASP	-1	-0.833	-0.889	56.830	0.000	0.000	0.000	0.000	0.000	0.000
257	A	287	LEU	0	-0.068	-0.026	59.778	0.000	0.000	0.000	0.000	0.000	0.000
258	A	288	ASP	-1	-0.797	-0.879	55.387	0.005	0.005	0.000	0.000	0.000	0.000
259	A	289	GLN	0	-0.006	-0.006	58.284	0.000	0.000	0.000	0.000	0.000	0.000
260	A	290	LYS	1	0.955	1.005	60.396	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	291	TRP	0	-0.018	0.004	58.995	0.000	0.000	0.000	0.000	0.000	0.000
262	A	292	ASN	0	-0.012	-0.015	57.498	0.000	0.000	0.000	0.000	0.000	0.000
263	A	293	SER	0	-0.017	-0.026	61.250	0.000	0.000	0.000	0.000	0.000	0.000
264	A	294	THR	0	-0.033	-0.030	64.351	0.000	0.000	0.000	0.000	0.000	0.000
265	A	295	LEU	0	0.031	0.020	61.080	0.000	0.000	0.000	0.000	0.000	0.000
266	A	296	GLN	0	-0.003	-0.002	62.307	0.000	0.000	0.000	0.000	0.000	0.000
267	A	297	THR	0	-0.060	-0.038	65.038	0.000	0.000	0.000	0.000	0.000	0.000
268	A	298	LEU	0	0.002	0.005	67.743	0.000	0.000	0.000	0.000	0.000	0.000
269	A	299	VAL	0	-0.024	-0.018	64.113	0.000	0.000	0.000	0.000	0.000	0.000
270	A	300	ALA	0	0.039	0.015	67.481	0.000	0.000	0.000	0.000	0.000	0.000
271	A	301	SER	0	-0.001	-0.032	69.203	0.000	0.000	0.000	0.000	0.000	0.000
272	A	302	TYR	0	-0.057	-0.022	70.223	0.000	0.000	0.000	0.000	0.000	0.000
273	A	303	GLU	-1	-0.875	-0.938	66.418	0.004	0.004	0.000	0.000	0.000	0.000
274	A	304	ALA	0	-0.002	0.012	71.085	0.000	0.000	0.000	0.000	0.000	0.000
275	A	305	TYR	0	-0.040	-0.030	74.036	0.000	0.000	0.000	0.000	0.000	0.000
276	A	306	GLU	-1	-0.765	-0.884	74.797	0.004	0.004	0.000	0.000	0.000	0.000
277	A	307	ASP	-1	-0.802	-0.880	75.813	0.002	0.002	0.000	0.000	0.000	0.000
278	A	308	LEU	0	0.026	0.013	77.698	0.000	0.000	0.000	0.000	0.000	0.000
279	A	309	MET	0	-0.036	-0.013	80.101	0.000	0.000	0.000	0.000	0.000	0.000
280	A	310	LYS	1	0.833	0.931	77.941	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	311	LYS	1	0.927	0.950	78.412	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	312	SER	0	-0.045	-0.020	83.707	0.000	0.000	0.000	0.000	0.000	0.000
283	A	313	GLN	0	-0.111	-0.061	85.704	0.000	0.000	0.000	0.000	0.000	0.000
284	A	314	GLU	-1	-0.893	-0.957	83.164	0.001	0.001	0.000	0.000	0.000	0.000
285	A	315	GLY	0	0.017	0.006	87.542	0.000	0.000	0.000	0.000	0.000	0.000
286	A	316	ARG	1	0.866	0.925	88.393	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	317	ASP	-1	-0.851	-0.922	90.408	0.002	0.002	0.000	0.000	0.000	0.000
288	A	318	PHE	0	-0.036	-0.015	91.336	0.000	0.000	0.000	0.000	0.000	0.000
289	A	319	TYR	0	0.013	-0.030	92.649	0.000	0.000	0.000	0.000	0.000	0.000
290	A	320	ALA	0	0.023	0.023	95.398	0.000	0.000	0.000	0.000	0.000	0.000
291	A	321	ASP	-1	-0.843	-0.896	96.323	0.001	0.001	0.000	0.000	0.000	0.000
292	A	322	LEU	0	-0.057	-0.027	96.690	0.000	0.000	0.000	0.000	0.000	0.000
293	A	323	GLU	-1	-0.875	-0.960	99.013	0.001	0.001	0.000	0.000	0.000	0.000
294	A	324	SER	0	0.001	0.027	101.203	0.000	0.000	0.000	0.000	0.000	0.000
295	A	325	LYS	1	0.775	0.853	98.784	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	326	VAL	0	-0.013	0.001	102.151	0.000	0.000	0.000	0.000	0.000	0.000
297	A	327	ALA	0	0.076	0.039	104.795	0.000	0.000	0.000	0.000	0.000	0.000
298	A	328	ALA	0	-0.026	-0.013	106.792	0.000	0.000	0.000	0.000	0.000	0.000
299	A	329	LEU	0	-0.051	-0.021	106.968	0.000	0.000	0.000	0.000	0.000	0.000
300	A	330	LEU	0	0.049	0.036	108.907	0.000	0.000	0.000	0.000	0.000	0.000
301	A	331	GLU	-1	-0.849	-0.908	110.716	0.001	0.001	0.000	0.000	0.000	0.000
302	A	332	ARG	1	0.754	0.842	109.922	0.000	0.000	0.000	0.000	0.000	0.000
303	A	333	THR	0	-0.028	-0.024	111.801	0.000	0.000	0.000	0.000	0.000	0.000
304	A	334	GLN	0	-0.023	-0.014	114.433	0.000	0.000	0.000	0.000	0.000	0.000
305	A	335	SER	0	-0.004	-0.001	116.807	0.000	0.000	0.000	0.000	0.000	0.000
306	A	336	THR	0	-0.077	-0.053	116.461	0.000	0.000	0.000	0.000	0.000	0.000
307	A	337	CYS	0	-0.017	-0.015	117.063	0.000	0.000	0.000	0.000	0.000	0.000
308	A	338	GLN	0	-0.009	0.002	119.799	0.000	0.000	0.000	0.000	0.000	0.000
309	A	339	ALA	0	-0.025	-0.008	122.123	0.000	0.000	0.000	0.000	0.000	0.000
310	A	340	ARG	1	0.735	0.817	120.192	0.000	0.000	0.000	0.000	0.000	0.000
311	A	341	GLU	-1	-0.799	-0.895	124.220	0.000	0.000	0.000	0.000	0.000	0.000
312	A	342	ALA	0	-0.027	-0.011	126.148	0.000	0.000	0.000	0.000	0.000	0.000
313	A	343	ALA	0	-0.042	-0.026	127.084	0.000	0.000	0.000	0.000	0.000	0.000
314	A	344	ARG	1	0.773	0.873	123.132	0.000	0.000	0.000	0.000	0.000	0.000
315	A	345	GLN	0	-0.015	-0.022	130.444	0.000	0.000	0.000	0.000	0.000	0.000
316	A	346	GLN	0	-0.045	-0.029	131.703	0.000	0.000	0.000	0.000	0.000	0.000
317	A	347	LEU	0	-0.016	0.006	132.523	0.000	0.000	0.000	0.000	0.000	0.000
318	A	348	LEU	0	-0.070	-0.020	135.746	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)