FMO DATABASE

FMODB ID: 491YN

Calculation Name: 2X4G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X4G

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HVG0

Base Structure: X-ray

Registration Date: 2023-09-20

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4160303.601369
FMO2-HF: Nuclear repulsion	4044460.789619
FMO2-HF: Total energy	-115842.81175
FMO2-MP2: Total energy	-116177.663255

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:ALA)

Summations of interaction energy for fragment #1(A:11:ALA)

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.
-6.242	-0.875	1.391	-2.555	-4.203	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.018

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	VAL	0	0.017	0.033	3.848	-1.294	0.976	-0.017	-1.121	-1.132	0.000
4	A	14	LYS	1	0.817	0.900	4.232	0.574	0.694	-0.001	-0.032	-0.087	0.000
5	A	15	TYR	0	-0.046	-0.029	6.646	0.372	0.372	0.000	0.000	0.000	0.000
6	A	16	ALA	0	0.021	0.002	9.162	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	17	VAL	0	-0.016	-0.006	11.989	0.060	0.060	0.000	0.000	0.000	0.000
8	A	18	LEU	0	0.002	0.016	14.716	0.007	0.007	0.000	0.000	0.000	0.000
9	A	19	GLY	0	0.017	-0.011	18.295	0.015	0.015	0.000	0.000	0.000	0.000
10	A	20	ALA	0	0.025	0.007	16.015	0.015	0.015	0.000	0.000	0.000	0.000
11	A	21	THR	0	-0.023	0.000	17.866	0.003	0.003	0.000	0.000	0.000	0.000
12	A	22	GLY	0	0.046	0.027	20.762	0.021	0.021	0.000	0.000	0.000	0.000
13	A	23	LEU	0	0.024	0.013	20.952	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	24	LEU	0	0.024	0.002	20.245	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	25	GLY	0	0.067	0.034	17.869	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	26	HIS	0	0.003	0.031	16.196	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	27	HIS	0	-0.003	-0.028	15.654	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	28	ALA	0	0.008	0.009	14.800	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	29	ALA	0	-0.001	-0.001	11.888	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	30	ARG	1	0.861	0.910	10.703	0.161	0.161	0.000	0.000	0.000	0.000
21	A	31	ALA	0	-0.009	0.018	11.294	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	32	ILE	0	-0.004	-0.003	6.929	0.013	0.013	0.000	0.000	0.000	0.000
23	A	33	ARG	1	0.843	0.928	4.442	1.063	1.143	-0.001	-0.005	-0.074	0.000
24	A	34	ALA	0	-0.043	-0.034	7.371	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	35	ALA	0	-0.051	-0.019	7.807	0.104	0.104	0.000	0.000	0.000	0.000
26	A	36	GLY	0	-0.024	-0.002	4.803	0.140	0.140	0.000	0.000	0.000	0.000
27	A	37	HIS	0	-0.032	-0.010	2.762	-2.254	-0.605	0.871	-0.948	-1.572	-0.010
28	A	38	ASP	-1	-0.851	-0.921	3.049	-3.509	-2.280	0.530	-0.457	-1.302	-0.004
29	A	39	LEU	0	-0.029	-0.011	3.829	0.474	0.493	0.009	0.008	-0.036	0.000
30	A	40	VAL	0	0.002	-0.001	7.428	0.076	0.076	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.019	-0.018	10.503	0.080	0.080	0.000	0.000	0.000	0.000
32	A	42	ILE	0	0.017	0.007	13.918	0.028	0.028	0.000	0.000	0.000	0.000
33	A	43	HIS	0	-0.031	-0.019	16.965	0.009	0.009	0.000	0.000	0.000	0.000
34	A	44	ARG	1	0.966	0.961	20.000	0.186	0.186	0.000	0.000	0.000	0.000
35	A	45	PRO	0	0.046	0.027	23.382	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	46	SER	0	-0.001	0.003	24.799	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	47	SER	0	-0.094	-0.044	22.545	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	48	GLN	0	0.029	0.004	23.399	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	49	ILE	0	0.049	0.019	16.908	0.004	0.004	0.000	0.000	0.000	0.000
40	A	50	GLN	0	0.084	0.034	18.220	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	51	ARG	1	0.854	0.927	19.559	0.210	0.210	0.000	0.000	0.000	0.000
42	A	52	LEU	0	-0.003	-0.013	14.845	0.006	0.006	0.000	0.000	0.000	0.000
43	A	53	ALA	0	-0.002	0.005	14.387	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	54	TYR	0	0.013	-0.002	13.924	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	55	LEU	0	-0.034	-0.010	10.677	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	56	GLU	-1	-0.936	-0.962	9.131	-0.647	-0.647	0.000	0.000	0.000	0.000
47	A	57	PRO	0	-0.061	-0.012	8.732	-0.145	-0.145	0.000	0.000	0.000	0.000
48	A	58	GLU	-1	-0.742	-0.841	9.052	-0.790	-0.790	0.000	0.000	0.000	0.000
49	A	59	CYS	0	-0.070	-0.038	10.790	0.018	0.018	0.000	0.000	0.000	0.000
50	A	60	ARG	1	0.745	0.840	11.199	0.666	0.666	0.000	0.000	0.000	0.000
51	A	61	VAL	0	0.007	0.003	16.573	0.007	0.007	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.010	-0.011	20.310	0.004	0.004	0.000	0.000	0.000	0.000
53	A	63	GLU	-1	-0.913	-0.953	22.470	-0.154	-0.154	0.000	0.000	0.000	0.000
54	A	64	MET	0	-0.003	0.000	23.747	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	65	LEU	0	0.005	0.005	25.963	0.004	0.004	0.000	0.000	0.000	0.000
56	A	66	ASP	-1	-0.856	-0.930	26.257	-0.155	-0.155	0.000	0.000	0.000	0.000
57	A	67	HIS	0	0.032	-0.003	25.845	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	68	ALA	0	0.041	0.036	25.432	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	69	GLY	0	-0.001	0.003	23.004	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	70	LEU	0	-0.015	-0.012	21.154	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	71	GLU	-1	-0.822	-0.905	20.053	-0.192	-0.192	0.000	0.000	0.000	0.000
62	A	72	ARG	1	0.934	0.983	19.014	0.189	0.189	0.000	0.000	0.000	0.000
63	A	73	ALA	0	-0.042	-0.037	16.961	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	74	LEU	0	0.020	0.003	15.600	-0.070	-0.070	0.000	0.000	0.000	0.000
65	A	75	ARG	1	0.927	0.974	14.456	0.405	0.405	0.000	0.000	0.000	0.000
66	A	76	GLY	0	-0.016	-0.010	12.899	-0.064	-0.064	0.000	0.000	0.000	0.000
67	A	77	LEU	0	-0.029	-0.007	10.772	-0.141	-0.141	0.000	0.000	0.000	0.000
68	A	78	ASP	-1	-0.798	-0.896	8.627	-0.813	-0.813	0.000	0.000	0.000	0.000
69	A	79	GLY	0	-0.017	-0.023	11.266	0.095	0.095	0.000	0.000	0.000	0.000
70	A	80	VAL	0	-0.039	-0.013	12.378	-0.077	-0.077	0.000	0.000	0.000	0.000
71	A	81	ILE	0	0.014	0.013	13.869	0.055	0.055	0.000	0.000	0.000	0.000
72	A	82	PHE	0	-0.017	-0.006	16.437	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	83	SER	0	-0.009	-0.008	19.116	0.027	0.027	0.000	0.000	0.000	0.000
74	A	96	GLU	-1	-0.878	-0.952	39.283	-0.079	-0.079	0.000	0.000	0.000	0.000
75	A	97	GLU	-1	-0.936	-0.962	37.656	-0.089	-0.089	0.000	0.000	0.000	0.000
76	A	98	VAL	0	-0.046	-0.042	36.216	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	99	ALA	0	0.029	0.013	35.887	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	100	SER	0	0.027	0.011	35.265	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	101	ALA	0	-0.038	-0.016	32.081	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	102	LEU	0	0.009	-0.005	30.965	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	103	GLY	0	0.022	0.012	31.667	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	104	GLN	0	-0.052	-0.027	28.164	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	105	THR	0	-0.023	-0.035	26.338	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	106	ASN	0	0.014	0.015	26.965	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	107	PRO	0	0.017	0.005	27.387	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	108	PHE	0	0.027	0.024	19.268	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	109	TYR	0	0.041	0.016	23.357	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	110	ALA	0	0.012	0.010	25.008	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	111	ALA	0	0.004	-0.011	22.707	0.000	0.000	0.000	0.000	0.000	0.000
90	A	112	CYS	0	-0.050	-0.028	20.588	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	113	LEU	0	-0.008	0.004	21.357	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	114	GLN	0	-0.095	-0.046	23.772	0.012	0.012	0.000	0.000	0.000	0.000
93	A	115	ALA	0	-0.041	-0.017	18.635	0.003	0.003	0.000	0.000	0.000	0.000
94	A	116	ARG	1	0.901	0.955	18.922	0.103	0.103	0.000	0.000	0.000	0.000
95	A	117	VAL	0	0.008	0.014	15.240	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	118	PRO	0	-0.006	0.007	14.544	0.035	0.035	0.000	0.000	0.000	0.000
97	A	119	ARG	1	0.829	0.900	14.673	0.238	0.238	0.000	0.000	0.000	0.000
98	A	120	ILE	0	0.037	0.015	16.030	-0.050	-0.050	0.000	0.000	0.000	0.000
99	A	121	LEU	0	-0.003	0.016	17.252	0.030	0.030	0.000	0.000	0.000	0.000
100	A	122	TYR	0	-0.006	-0.009	19.239	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	123	VAL	0	-0.003	-0.002	20.576	0.012	0.012	0.000	0.000	0.000	0.000
102	A	124	GLY	0	0.032	0.016	23.162	0.008	0.008	0.000	0.000	0.000	0.000
103	A	125	SER	0	-0.020	-0.034	26.820	0.001	0.001	0.000	0.000	0.000	0.000
104	A	126	ALA	0	0.094	0.037	29.729	0.004	0.004	0.000	0.000	0.000	0.000
105	A	127	TYR	0	-0.046	-0.031	32.079	0.006	0.006	0.000	0.000	0.000	0.000
106	A	128	ALA	0	0.007	0.016	32.428	0.004	0.004	0.000	0.000	0.000	0.000
107	A	129	MET	0	-0.052	-0.010	32.944	0.002	0.002	0.000	0.000	0.000	0.000
108	A	130	PRO	0	-0.020	0.007	35.923	0.000	0.000	0.000	0.000	0.000	0.000
109	A	131	ARG	1	0.850	0.917	38.677	0.052	0.052	0.000	0.000	0.000	0.000
110	A	132	HIS	0	0.074	0.040	38.926	0.002	0.002	0.000	0.000	0.000	0.000
111	A	133	PRO	0	0.000	0.003	41.187	0.001	0.001	0.000	0.000	0.000	0.000
112	A	134	GLN	0	-0.020	-0.015	44.039	0.002	0.002	0.000	0.000	0.000	0.000
113	A	135	GLY	0	-0.036	-0.020	43.689	0.001	0.001	0.000	0.000	0.000	0.000
114	A	136	LEU	0	-0.034	-0.009	40.790	0.000	0.000	0.000	0.000	0.000	0.000
115	A	137	PRO	0	-0.009	-0.018	36.313	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	138	GLY	0	0.018	0.004	35.998	0.002	0.002	0.000	0.000	0.000	0.000
117	A	139	HIS	0	0.047	0.014	32.978	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	140	GLU	-1	-0.726	-0.895	28.382	-0.079	-0.079	0.000	0.000	0.000	0.000
119	A	141	GLY	0	-0.010	0.014	32.051	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	142	LEU	0	-0.078	-0.017	35.237	0.003	0.003	0.000	0.000	0.000	0.000
121	A	143	PHE	0	0.050	0.014	32.319	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	144	TYR	0	-0.034	-0.023	37.664	0.006	0.006	0.000	0.000	0.000	0.000
123	A	145	ASP	-1	-0.885	-0.940	39.717	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	146	SER	0	-0.042	-0.017	41.731	0.000	0.000	0.000	0.000	0.000	0.000
125	A	147	LEU	0	0.034	0.013	41.386	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	148	PRO	0	0.011	0.031	39.557	0.003	0.003	0.000	0.000	0.000	0.000
127	A	149	SER	0	-0.015	-0.029	42.686	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	150	GLY	0	0.010	0.004	46.054	0.001	0.001	0.000	0.000	0.000	0.000
129	A	151	LYS	1	0.894	0.966	42.468	0.053	0.053	0.000	0.000	0.000	0.000
130	A	152	SER	0	0.029	0.009	41.112	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	153	SER	0	0.099	0.037	41.001	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	154	TYR	0	0.008	0.008	33.100	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	155	VAL	0	0.010	-0.010	36.536	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	156	LEU	0	0.020	0.033	37.189	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	157	CYS	0	0.025	0.012	34.380	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	158	LYS	1	0.896	0.940	30.222	0.111	0.111	0.000	0.000	0.000	0.000
137	A	159	TRP	0	0.031	0.013	32.851	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	160	ALA	0	0.009	0.011	34.437	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	161	LEU	0	0.001	0.002	29.217	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	162	ASP	-1	-0.835	-0.899	29.696	-0.104	-0.104	0.000	0.000	0.000	0.000
141	A	163	GLU	-1	-0.774	-0.879	30.612	-0.077	-0.077	0.000	0.000	0.000	0.000
142	A	164	GLN	0	0.037	0.036	29.834	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	165	ALA	0	0.006	0.008	26.324	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	166	ARG	1	0.841	0.883	27.778	0.081	0.081	0.000	0.000	0.000	0.000
145	A	167	GLU	-1	-0.969	-0.963	29.754	-0.091	-0.091	0.000	0.000	0.000	0.000
146	A	168	GLN	0	0.012	-0.007	26.759	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	169	ALA	0	-0.027	0.006	26.470	0.000	0.000	0.000	0.000	0.000	0.000
148	A	170	ARG	1	0.806	0.884	27.475	0.084	0.084	0.000	0.000	0.000	0.000
149	A	171	ASN	0	-0.047	-0.014	30.374	0.012	0.012	0.000	0.000	0.000	0.000
150	A	172	GLY	0	-0.007	0.005	27.818	0.000	0.000	0.000	0.000	0.000	0.000
151	A	173	LEU	0	-0.024	0.001	23.258	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	174	PRO	0	0.004	0.001	20.035	0.010	0.010	0.000	0.000	0.000	0.000
153	A	175	VAL	0	-0.024	-0.012	20.546	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	176	VAL	0	0.004	0.009	19.992	0.020	0.020	0.000	0.000	0.000	0.000
155	A	177	ILE	0	0.000	-0.003	22.079	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	178	GLY	0	0.041	0.027	21.977	0.010	0.010	0.000	0.000	0.000	0.000
157	A	179	ILE	0	-0.058	-0.024	23.001	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	180	PRO	0	0.017	0.021	23.742	0.008	0.008	0.000	0.000	0.000	0.000
159	A	181	GLY	0	0.026	0.016	25.702	0.006	0.006	0.000	0.000	0.000	0.000
160	A	182	MET	0	-0.070	-0.043	27.761	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	183	VAL	0	0.016	0.020	23.583	0.003	0.003	0.000	0.000	0.000	0.000
162	A	184	LEU	0	0.017	0.020	26.832	0.002	0.002	0.000	0.000	0.000	0.000
163	A	185	GLY	0	0.022	-0.009	24.992	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	186	GLU	-1	-0.813	-0.882	21.159	-0.158	-0.158	0.000	0.000	0.000	0.000
165	A	187	LEU	0	-0.046	-0.020	19.618	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	188	ASP	-1	-0.774	-0.868	23.746	-0.141	-0.141	0.000	0.000	0.000	0.000
167	A	189	ILE	0	0.000	-0.006	24.143	0.007	0.007	0.000	0.000	0.000	0.000
168	A	190	GLY	0	-0.031	0.024	27.579	0.008	0.008	0.000	0.000	0.000	0.000
169	A	191	PRO	0	0.111	0.052	29.872	0.005	0.005	0.000	0.000	0.000	0.000
170	A	192	THR	0	-0.096	-0.070	28.187	0.003	0.003	0.000	0.000	0.000	0.000
171	A	193	THR	0	-0.030	-0.046	28.279	0.007	0.007	0.000	0.000	0.000	0.000
172	A	194	GLY	0	0.030	0.008	30.235	0.008	0.008	0.000	0.000	0.000	0.000
173	A	195	ARG	1	0.912	0.941	31.732	0.100	0.100	0.000	0.000	0.000	0.000
174	A	196	VAL	0	-0.031	-0.002	34.910	0.005	0.005	0.000	0.000	0.000	0.000
175	A	197	ILE	0	0.011	0.011	31.730	0.004	0.004	0.000	0.000	0.000	0.000
176	A	198	THR	0	0.048	0.017	34.208	0.004	0.004	0.000	0.000	0.000	0.000
177	A	199	ALA	0	0.014	0.013	36.917	0.003	0.003	0.000	0.000	0.000	0.000
178	A	200	ILE	0	-0.026	-0.019	39.164	0.003	0.003	0.000	0.000	0.000	0.000
179	A	201	GLY	0	0.007	0.009	39.372	0.003	0.003	0.000	0.000	0.000	0.000
180	A	202	ASN	0	-0.031	-0.017	38.801	0.004	0.004	0.000	0.000	0.000	0.000
181	A	203	GLY	0	0.008	0.006	42.332	0.001	0.001	0.000	0.000	0.000	0.000
182	A	204	GLU	-1	-0.959	-0.962	41.661	-0.062	-0.062	0.000	0.000	0.000	0.000
183	A	205	MET	0	-0.074	-0.040	39.537	0.001	0.001	0.000	0.000	0.000	0.000
184	A	206	THR	0	0.044	0.019	44.063	0.001	0.001	0.000	0.000	0.000	0.000
185	A	207	HIS	0	-0.052	-0.029	46.597	0.001	0.001	0.000	0.000	0.000	0.000
186	A	208	TYR	0	0.003	0.014	43.354	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	209	VAL	0	-0.018	-0.018	44.324	0.002	0.002	0.000	0.000	0.000	0.000
188	A	210	ALA	0	0.008	0.003	44.052	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	211	GLY	0	0.039	-0.001	42.241	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	212	GLN	0	0.008	0.034	39.571	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	213	ARG	1	0.836	0.888	34.295	0.071	0.071	0.000	0.000	0.000	0.000
192	A	214	ASN	0	0.044	0.010	30.201	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	215	VAL	0	0.004	0.011	30.139	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	216	ILE	0	-0.003	-0.001	23.555	0.004	0.004	0.000	0.000	0.000	0.000
195	A	217	ASP	-1	-0.698	-0.798	23.180	-0.129	-0.129	0.000	0.000	0.000	0.000
196	A	218	ALA	0	0.005	-0.011	22.338	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	219	ALA	0	0.006	0.009	19.038	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	220	GLU	-1	-0.753	-0.843	18.278	-0.124	-0.124	0.000	0.000	0.000	0.000
199	A	221	ALA	0	0.014	0.007	19.313	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	222	GLY	0	0.032	0.012	17.052	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	223	ARG	1	0.931	0.940	14.827	0.132	0.132	0.000	0.000	0.000	0.000
202	A	224	GLY	0	0.007	0.001	16.074	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	225	LEU	0	-0.023	-0.017	16.922	0.003	0.003	0.000	0.000	0.000	0.000
204	A	226	LEU	0	0.017	0.016	10.036	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	227	MET	0	-0.005	-0.003	14.017	0.006	0.006	0.000	0.000	0.000	0.000
206	A	228	ALA	0	0.026	0.010	16.027	0.021	0.021	0.000	0.000	0.000	0.000
207	A	229	LEU	0	-0.058	-0.007	12.243	0.018	0.018	0.000	0.000	0.000	0.000
208	A	230	GLU	-1	-0.822	-0.915	10.113	-0.416	-0.416	0.000	0.000	0.000	0.000
209	A	231	ARG	1	0.868	0.929	13.870	0.166	0.166	0.000	0.000	0.000	0.000
210	A	232	GLY	0	0.004	0.013	17.906	0.023	0.023	0.000	0.000	0.000	0.000
211	A	233	ARG	1	0.839	0.885	20.807	0.059	0.059	0.000	0.000	0.000	0.000
212	A	234	ILE	0	0.005	-0.005	21.590	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	235	GLY	0	0.013	-0.006	23.849	0.012	0.012	0.000	0.000	0.000	0.000
214	A	236	GLU	-1	-0.860	-0.883	25.427	-0.065	-0.065	0.000	0.000	0.000	0.000
215	A	237	ARG	1	0.753	0.857	25.306	0.073	0.073	0.000	0.000	0.000	0.000
216	A	238	TYR	0	0.003	-0.019	23.254	0.004	0.004	0.000	0.000	0.000	0.000
217	A	239	LEU	0	-0.010	-0.006	24.921	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	240	LEU	0	-0.062	-0.013	20.976	0.003	0.003	0.000	0.000	0.000	0.000
219	A	241	THR	0	0.023	-0.013	24.927	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	242	GLY	0	-0.018	-0.024	26.744	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	243	HIS	0	-0.016	0.000	28.560	0.010	0.010	0.000	0.000	0.000	0.000
222	A	244	ASN	0	-0.034	-0.008	32.278	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	245	LEU	0	0.020	0.012	34.844	0.003	0.003	0.000	0.000	0.000	0.000
224	A	246	GLU	-1	-0.809	-0.914	37.516	-0.047	-0.047	0.000	0.000	0.000	0.000
225	A	247	MET	0	-0.004	0.002	37.007	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	248	ALA	0	0.043	0.033	40.885	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	249	ASP	-1	-0.797	-0.896	40.405	-0.041	-0.041	0.000	0.000	0.000	0.000
228	A	250	LEU	0	-0.044	-0.024	34.533	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	251	THR	0	-0.026	-0.032	38.319	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	252	ARG	1	0.791	0.874	40.801	0.040	0.040	0.000	0.000	0.000	0.000
231	A	253	ARG	1	0.817	0.885	36.112	0.049	0.049	0.000	0.000	0.000	0.000
232	A	254	ILE	0	0.015	0.007	35.328	0.000	0.000	0.000	0.000	0.000	0.000
233	A	255	ALA	0	0.016	0.005	38.142	0.000	0.000	0.000	0.000	0.000	0.000
234	A	256	GLU	-1	-0.853	-0.912	41.282	-0.039	-0.039	0.000	0.000	0.000	0.000
235	A	257	LEU	0	-0.049	-0.024	35.115	0.001	0.001	0.000	0.000	0.000	0.000
236	A	258	LEU	0	-0.052	-0.027	36.804	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	259	GLY	0	-0.022	0.010	40.041	0.001	0.001	0.000	0.000	0.000	0.000
238	A	260	GLN	0	-0.043	-0.020	42.593	0.003	0.003	0.000	0.000	0.000	0.000
239	A	261	PRO	0	-0.013	0.000	44.975	0.001	0.001	0.000	0.000	0.000	0.000
240	A	262	ALA	0	0.031	-0.002	45.163	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	263	PRO	0	-0.022	-0.001	43.408	0.002	0.002	0.000	0.000	0.000	0.000
242	A	264	GLN	0	-0.018	-0.001	46.547	0.002	0.002	0.000	0.000	0.000	0.000
243	A	265	PRO	0	0.011	0.003	48.424	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	266	MET	0	0.008	0.008	48.229	0.002	0.002	0.000	0.000	0.000	0.000
245	A	267	SER	0	-0.006	-0.013	49.706	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	268	MET	0	0.064	0.026	46.236	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	269	ALA	0	-0.003	-0.009	50.930	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	270	MET	0	0.011	-0.006	53.380	0.000	0.000	0.000	0.000	0.000	0.000
249	A	271	ALA	0	0.044	0.036	49.005	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	272	ARG	1	0.878	0.908	48.265	0.043	0.043	0.000	0.000	0.000	0.000
251	A	273	ALA	0	0.017	0.022	52.775	0.000	0.000	0.000	0.000	0.000	0.000
252	A	274	LEU	0	0.032	0.025	51.835	0.001	0.001	0.000	0.000	0.000	0.000
253	A	275	ALA	0	-0.005	-0.001	50.766	0.000	0.000	0.000	0.000	0.000	0.000
254	A	276	THR	0	-0.090	-0.069	52.488	0.000	0.000	0.000	0.000	0.000	0.000
255	A	277	LEU	0	0.014	0.000	56.165	0.001	0.001	0.000	0.000	0.000	0.000
256	A	278	GLY	0	0.032	0.025	53.848	0.000	0.000	0.000	0.000	0.000	0.000
257	A	279	ARG	1	0.883	0.972	53.781	0.040	0.040	0.000	0.000	0.000	0.000
258	A	280	LEU	0	-0.050	-0.023	56.472	0.001	0.001	0.000	0.000	0.000	0.000
259	A	297	GLU	-1	-0.796	-0.896	44.803	-0.050	-0.050	0.000	0.000	0.000	0.000
260	A	298	VAL	0	-0.026	-0.015	39.720	0.001	0.001	0.000	0.000	0.000	0.000
261	A	299	MET	0	0.008	-0.017	39.778	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	300	ALA	0	-0.004	0.003	41.082	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	301	GLY	0	-0.008	0.011	40.730	0.003	0.003	0.000	0.000	0.000	0.000
264	A	302	GLY	0	-0.036	-0.002	37.551	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	303	GLN	0	0.034	0.004	36.467	0.008	0.008	0.000	0.000	0.000	0.000
266	A	304	PHE	0	0.006	0.010	35.839	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	305	LEU	0	-0.031	-0.016	30.582	0.000	0.000	0.000	0.000	0.000	0.000
268	A	306	ASP	-1	-0.823	-0.907	32.876	-0.047	-0.047	0.000	0.000	0.000	0.000
269	A	307	GLY	0	0.042	0.018	28.844	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	308	ARG	1	0.865	0.917	27.944	0.034	0.034	0.000	0.000	0.000	0.000
271	A	309	LYS	1	0.816	0.924	27.115	0.082	0.082	0.000	0.000	0.000	0.000
272	A	310	ALA	0	0.046	0.010	23.570	0.000	0.000	0.000	0.000	0.000	0.000
273	A	311	ARG	1	0.907	0.979	23.531	0.039	0.039	0.000	0.000	0.000	0.000
274	A	312	GLU	-1	-0.973	-0.992	24.774	-0.029	-0.029	0.000	0.000	0.000	0.000
275	A	313	GLU	-1	-0.826	-0.881	23.969	-0.064	-0.064	0.000	0.000	0.000	0.000
276	A	314	LEU	0	-0.028	-0.013	19.724	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	315	GLY	0	0.020	0.028	19.531	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	316	PHE	0	-0.055	-0.032	19.588	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	317	PHE	0	-0.019	-0.031	21.797	0.010	0.010	0.000	0.000	0.000	0.000
280	A	318	SER	0	-0.069	-0.029	23.397	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	319	THR	0	-0.034	-0.037	23.326	0.010	0.010	0.000	0.000	0.000	0.000
282	A	320	THR	0	-0.046	-0.013	24.187	0.004	0.004	0.000	0.000	0.000	0.000
283	A	321	ALA	0	0.040	0.019	26.659	0.001	0.001	0.000	0.000	0.000	0.000
284	A	322	LEU	0	0.006	-0.009	29.512	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	323	ASP	-1	-0.760	-0.860	31.487	-0.054	-0.054	0.000	0.000	0.000	0.000
286	A	324	ASP	-1	-0.836	-0.913	28.038	-0.061	-0.061	0.000	0.000	0.000	0.000
287	A	325	THR	0	-0.120	-0.083	26.702	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	326	LEU	0	-0.042	-0.037	28.344	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	327	LEU	0	0.044	0.018	31.281	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	328	ARG	1	0.858	0.936	23.118	0.111	0.111	0.000	0.000	0.000	0.000
291	A	329	ALA	0	-0.056	-0.025	28.030	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	330	ILE	0	-0.026	-0.010	28.997	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	331	ASP	-1	-0.805	-0.908	29.811	-0.071	-0.071	0.000	0.000	0.000	0.000
294	A	332	TRP	0	0.049	0.023	24.910	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	333	PHE	0	-0.044	-0.032	28.644	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	334	ARG	1	0.920	0.959	31.598	0.067	0.067	0.000	0.000	0.000	0.000
297	A	335	ASP	-1	-0.907	-0.941	29.428	-0.086	-0.086	0.000	0.000	0.000	0.000
298	A	336	ASN	0	-0.144	-0.084	27.653	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	337	GLY	0	-0.013	0.007	31.595	0.000	0.000	0.000	0.000	0.000	0.000
300	A	338	TYR	0	-0.067	-0.067	30.109	0.000	0.000	0.000	0.000	0.000	0.000
301	A	339	PHE	0	-0.087	-0.031	34.698	0.002	0.002	0.000	0.000	0.000	0.000
302	A	340	ASN	0	0.010	0.007	38.274	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:ALA)