FMO DATABASE

FMODB ID: 497VN

Calculation Name: 2E3D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E3D

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEP3

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	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	294
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4006043.863733
FMO2-HF: Nuclear repulsion	3891605.683087
FMO2-HF: Total energy	-114438.180646
FMO2-MP2: Total energy	-114765.570502

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:5:ASN)

Summations of interaction energy for fragment #1(A:5:ASN)

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.
-17.339	-16.653	6.671	-3.409	-3.949	0.036

Interaction energy analysis for fragmet #1(A:5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.020

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	7	LYS	1	0.820	0.881	3.440	4.103	6.275	0.103	-1.034	-1.241	0.003
4	A	8	VAL	0	0.002	0.018	6.219	0.124	0.124	0.000	0.000	0.000	0.000
5	A	9	LYS	1	0.807	0.902	1.932	-25.741	-27.227	6.568	-2.375	-2.708	0.033
6	A	10	LYS	1	0.845	0.928	6.476	-2.135	-2.135	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.037	0.032	10.208	-0.071	-0.071	0.000	0.000	0.000	0.000
8	A	12	VAL	0	-0.052	-0.019	13.191	-0.094	-0.094	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.042	0.020	16.862	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	14	PRO	0	-0.037	-0.008	19.785	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	15	VAL	0	0.046	0.017	22.765	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.016	0.013	25.449	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	17	GLY	0	-0.007	0.008	28.116	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.026	0.010	30.610	0.002	0.002	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.074	0.038	33.346	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	20	THR	0	-0.006	-0.014	33.994	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.796	0.873	30.899	-0.210	-0.210	0.000	0.000	0.000	0.000
18	A	22	MET	0	0.018	0.023	33.887	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.033	0.022	37.242	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	24	PRO	0	-0.013	-0.032	40.083	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.045	0.021	37.981	0.000	0.000	0.000	0.000	0.000	0.000
22	A	26	THR	0	0.014	-0.009	34.150	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.889	0.950	36.641	-0.106	-0.106	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.038	-0.027	38.056	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	29	ILE	0	0.021	0.027	33.654	0.000	0.000	0.000	0.000	0.000	0.000
26	A	30	PRO	0	0.031	0.016	29.333	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.756	0.872	29.479	-0.233	-0.233	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.759	-0.890	25.797	0.266	0.266	0.000	0.000	0.000	0.000
29	A	33	MET	0	-0.007	-0.001	26.961	0.022	0.022	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.045	-0.006	29.416	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	35	PRO	0	0.000	0.014	30.088	0.016	0.016	0.000	0.000	0.000	0.000
32	A	36	LEU	0	0.044	0.022	28.262	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.010	0.012	30.118	0.005	0.005	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.860	-0.917	29.658	0.173	0.173	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.922	0.969	25.020	-0.201	-0.201	0.000	0.000	0.000	0.000
36	A	40	PRO	0	-0.024	0.004	25.571	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.002	-0.002	25.636	0.021	0.021	0.000	0.000	0.000	0.000
38	A	42	ILE	0	0.023	-0.003	21.133	0.026	0.026	0.000	0.000	0.000	0.000
39	A	43	GLN	0	0.060	0.037	21.216	0.030	0.030	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.017	0.001	20.499	0.035	0.035	0.000	0.000	0.000	0.000
41	A	45	VAL	0	0.010	0.010	18.934	0.039	0.039	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.003	-0.002	16.139	0.090	0.090	0.000	0.000	0.000	0.000
43	A	47	ASN	0	0.009	-0.004	15.725	0.105	0.105	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.760	-0.842	15.804	0.607	0.607	0.000	0.000	0.000	0.000
45	A	49	CYS	0	-0.069	-0.044	12.956	0.089	0.089	0.000	0.000	0.000	0.000
46	A	50	ILE	0	-0.006	-0.004	11.417	0.254	0.254	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.041	-0.012	11.072	0.093	0.093	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.013	0.008	11.299	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	53	GLY	0	-0.026	-0.005	7.525	0.334	0.334	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.059	-0.028	6.550	1.070	1.070	0.000	0.000	0.000	0.000
51	A	55	THR	0	0.023	0.006	6.684	-0.316	-0.316	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.848	-0.919	8.894	1.659	1.659	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.031	0.016	11.213	0.099	0.099	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.003	-0.003	14.422	-0.137	-0.137	0.000	0.000	0.000	0.000
55	A	59	LEU	0	0.033	0.013	17.054	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	60	VAL	0	0.014	0.014	20.552	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	61	THR	0	0.034	0.004	22.868	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	62	HIS	0	0.052	0.032	25.956	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.016	-0.018	29.735	0.005	0.005	0.000	0.000	0.000	0.000
60	A	64	SER	0	-0.066	-0.056	32.181	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.773	0.859	28.192	-0.261	-0.261	0.000	0.000	0.000	0.000
62	A	66	ASN	0	0.048	0.037	28.057	0.011	0.011	0.000	0.000	0.000	0.000
63	A	67	SER	0	-0.009	-0.010	28.060	0.008	0.008	0.000	0.000	0.000	0.000
64	A	68	ILE	0	0.011	0.001	23.587	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.832	-0.937	23.375	0.316	0.316	0.000	0.000	0.000	0.000
66	A	70	ASN	0	-0.015	-0.023	23.861	0.011	0.011	0.000	0.000	0.000	0.000
67	A	71	HIS	0	-0.019	-0.006	23.531	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	72	PHE	0	-0.014	-0.016	19.643	0.005	0.005	0.000	0.000	0.000	0.000
69	A	73	ASP	-1	-0.875	-0.908	20.976	0.248	0.248	0.000	0.000	0.000	0.000
70	A	74	THR	0	-0.022	-0.024	23.445	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	75	SER	0	0.032	0.043	25.631	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	76	PHE	0	-0.013	-0.032	28.822	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.963	-0.976	30.690	0.096	0.096	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.024	0.008	30.452	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.794	-0.903	27.215	0.137	0.137	0.000	0.000	0.000	0.000
76	A	80	ALA	0	0.016	0.004	31.233	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	81	MET	0	-0.059	-0.020	34.399	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.088	0.025	31.324	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.724	-0.830	31.619	0.062	0.062	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.773	0.886	34.447	-0.077	-0.077	0.000	0.000	0.000	0.000
81	A	85	ARG	1	0.810	0.872	37.338	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	86	VAL	0	-0.082	-0.021	36.939	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	87	LYS	1	0.940	0.944	35.826	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	88	ARG	1	0.888	0.959	31.575	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	89	GLN	0	0.044	0.023	29.208	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	LEU	0	0.068	0.027	28.690	0.006	0.006	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.067	-0.018	28.487	0.008	0.008	0.000	0.000	0.000	0.000
88	A	92	ASP	-1	-0.896	-0.928	23.921	0.131	0.131	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.931	-0.970	24.455	0.177	0.177	0.000	0.000	0.000	0.000
90	A	94	VAL	0	-0.023	-0.024	24.460	0.018	0.018	0.000	0.000	0.000	0.000
91	A	95	GLN	0	-0.076	-0.057	23.347	0.011	0.011	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.040	-0.032	20.302	0.018	0.018	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.076	-0.012	19.819	0.031	0.031	0.000	0.000	0.000	0.000
94	A	98	CYS	0	-0.016	-0.012	16.176	0.075	0.075	0.000	0.000	0.000	0.000
95	A	99	PRO	0	0.015	0.018	13.524	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	100	PRO	0	0.009	-0.002	14.585	0.050	0.050	0.000	0.000	0.000	0.000
97	A	101	HIS	0	-0.065	-0.031	9.468	0.010	0.010	0.000	0.000	0.000	0.000
98	A	102	VAL	0	0.011	0.006	9.829	0.187	0.187	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.032	-0.010	12.063	-0.162	-0.162	0.000	0.000	0.000	0.000
100	A	104	ILE	0	0.029	0.013	14.001	0.129	0.129	0.000	0.000	0.000	0.000
101	A	105	MET	0	-0.033	-0.015	13.120	-0.071	-0.071	0.000	0.000	0.000	0.000
102	A	106	GLN	0	0.018	0.000	17.998	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.014	0.004	21.225	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.807	0.918	23.336	-0.253	-0.253	0.000	0.000	0.000	0.000
105	A	109	GLN	0	-0.010	-0.017	26.883	0.008	0.008	0.000	0.000	0.000	0.000
106	A	110	GLY	0	-0.007	-0.003	27.825	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	111	LEU	0	-0.041	-0.037	31.060	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	112	ALA	0	0.004	0.000	31.446	0.008	0.008	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.842	0.902	30.987	-0.161	-0.161	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.130	0.077	30.089	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.027	-0.012	23.302	0.012	0.012	0.000	0.000	0.000	0.000
112	A	116	GLY	0	0.080	0.038	24.590	0.032	0.032	0.000	0.000	0.000	0.000
113	A	117	HIS	0	0.060	0.040	24.723	0.024	0.024	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.000	0.002	24.657	0.010	0.010	0.000	0.000	0.000	0.000
115	A	119	VAL	0	0.039	0.008	19.208	0.029	0.029	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.009	0.004	20.756	0.035	0.035	0.000	0.000	0.000	0.000
117	A	121	CYS	0	-0.082	-0.050	22.683	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	122	ALA	0	0.028	0.019	18.094	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	123	HIS	1	0.844	0.935	18.163	-0.316	-0.316	0.000	0.000	0.000	0.000
120	A	124	PRO	0	-0.057	-0.042	18.351	0.025	0.025	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.025	-0.003	15.827	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	126	VAL	0	-0.020	-0.014	12.817	0.100	0.100	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.019	0.021	13.566	0.077	0.077	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.930	-0.966	15.990	0.334	0.334	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.808	-0.895	10.183	0.539	0.539	0.000	0.000	0.000	0.000
126	A	130	PRO	0	-0.010	0.014	9.686	-0.080	-0.080	0.000	0.000	0.000	0.000
127	A	131	VAL	0	-0.043	-0.026	10.813	0.345	0.345	0.000	0.000	0.000	0.000
128	A	132	ALA	0	0.061	0.040	12.073	-0.174	-0.174	0.000	0.000	0.000	0.000
129	A	133	VAL	0	-0.055	-0.032	13.600	-0.039	-0.039	0.000	0.000	0.000	0.000
130	A	134	ILE	0	0.043	0.010	15.165	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	135	LEU	0	0.026	0.006	18.932	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	136	PRO	0	0.004	0.003	22.716	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.793	-0.889	23.593	0.245	0.245	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.007	0.008	24.650	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	139	ILE	0	-0.005	-0.002	23.419	0.040	0.040	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.017	0.002	19.358	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	141	ASP	-1	-0.737	-0.847	22.744	0.231	0.231	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.784	-0.861	21.883	0.292	0.292	0.000	0.000	0.000	0.000
139	A	143	TYR	0	-0.109	-0.071	22.849	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	144	GLU	-1	-0.926	-0.946	25.746	0.150	0.150	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.054	-0.037	20.802	0.007	0.007	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.792	-0.865	16.980	0.365	0.365	0.000	0.000	0.000	0.000
143	A	147	LEU	0	-0.014	-0.013	16.940	0.041	0.041	0.000	0.000	0.000	0.000
144	A	148	SER	0	-0.071	-0.050	13.133	0.102	0.102	0.000	0.000	0.000	0.000
145	A	149	GLN	0	-0.050	-0.020	12.316	0.058	0.058	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.785	-0.893	14.250	0.253	0.253	0.000	0.000	0.000	0.000
147	A	151	ASN	0	-0.006	-0.018	15.503	0.080	0.080	0.000	0.000	0.000	0.000
148	A	152	LEU	0	0.032	0.016	12.522	0.005	0.005	0.000	0.000	0.000	0.000
149	A	153	ALA	0	0.062	0.029	11.092	0.150	0.150	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.818	-0.870	10.913	0.268	0.268	0.000	0.000	0.000	0.000
151	A	155	MET	0	-0.032	-0.009	12.938	-0.066	-0.066	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.008	-0.003	7.512	-0.057	-0.057	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.849	0.914	8.246	-0.463	-0.463	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.826	0.895	9.278	-0.260	-0.260	0.000	0.000	0.000	0.000
155	A	159	PHE	0	0.004	0.009	9.710	-0.110	-0.110	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.787	-0.878	5.882	0.452	0.452	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.958	-0.972	8.027	-0.562	-0.562	0.000	0.000	0.000	0.000
158	A	162	THR	0	-0.081	-0.050	9.943	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.045	-0.011	11.779	0.003	0.003	0.000	0.000	0.000	0.000
160	A	164	HIS	0	-0.060	-0.044	13.274	0.052	0.052	0.000	0.000	0.000	0.000
161	A	165	SER	0	0.000	-0.015	15.450	0.085	0.085	0.000	0.000	0.000	0.000
162	A	166	GLN	0	-0.032	-0.016	14.857	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	167	ILE	0	-0.006	-0.025	17.828	0.070	0.070	0.000	0.000	0.000	0.000
164	A	168	MET	0	-0.007	0.019	18.728	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	169	VAL	0	-0.033	-0.030	21.523	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.786	-0.868	24.889	0.222	0.222	0.000	0.000	0.000	0.000
167	A	171	PRO	0	-0.020	0.004	27.625	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	172	VAL	0	-0.019	0.001	31.254	0.002	0.002	0.000	0.000	0.000	0.000
169	A	173	ALA	0	-0.020	-0.019	34.037	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	174	ASP	-1	-0.813	-0.896	37.236	0.099	0.099	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.001	0.006	35.303	0.008	0.008	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.087	-0.060	36.498	0.004	0.004	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.034	-0.017	36.650	0.002	0.002	0.000	0.000	0.000	0.000
174	A	178	TYR	0	-0.009	-0.006	31.171	0.006	0.006	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.015	0.016	30.290	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	180	VAL	0	-0.037	-0.013	30.013	0.010	0.010	0.000	0.000	0.000	0.000
177	A	181	VAL	0	0.049	0.025	26.035	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	182	ASP	-1	-0.850	-0.916	29.419	0.066	0.066	0.000	0.000	0.000	0.000
179	A	183	CYS	0	0.059	0.028	26.231	0.007	0.007	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.920	0.945	28.934	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	185	GLY	0	-0.008	-0.001	31.954	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	186	VAL	0	-0.108	-0.040	27.985	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.922	-0.966	29.692	0.081	0.081	0.000	0.000	0.000	0.000
184	A	188	LEU	0	0.008	-0.002	23.363	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	189	ALA	0	-0.009	0.015	24.853	0.007	0.007	0.000	0.000	0.000	0.000
186	A	190	PRO	0	-0.022	-0.021	24.005	0.009	0.009	0.000	0.000	0.000	0.000
187	A	191	GLY	0	-0.023	-0.015	19.738	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	192	GLU	-1	-0.941	-0.947	19.006	0.057	0.057	0.000	0.000	0.000	0.000
189	A	193	SER	0	0.008	-0.028	17.627	0.034	0.034	0.000	0.000	0.000	0.000
190	A	194	VAL	0	-0.006	0.003	20.125	-0.036	-0.036	0.000	0.000	0.000	0.000
191	A	195	PRO	0	-0.040	-0.022	21.931	0.019	0.019	0.000	0.000	0.000	0.000
192	A	196	MET	0	-0.052	-0.010	23.508	0.009	0.009	0.000	0.000	0.000	0.000
193	A	197	VAL	0	-0.043	-0.028	25.970	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.022	0.007	28.870	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	199	VAL	0	-0.011	-0.010	26.874	0.010	0.010	0.000	0.000	0.000	0.000
196	A	200	VAL	0	-0.004	0.005	30.199	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	201	GLU	-1	-0.809	-0.892	32.594	0.172	0.172	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.811	0.902	33.985	-0.157	-0.157	0.000	0.000	0.000	0.000
199	A	203	PRO	0	-0.007	0.021	35.403	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.954	0.962	38.358	-0.068	-0.068	0.000	0.000	0.000	0.000
201	A	205	ALA	0	0.052	0.005	40.715	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	ASP	-1	-0.973	-0.990	41.778	0.065	0.065	0.000	0.000	0.000	0.000
203	A	207	VAL	0	-0.040	-0.021	40.175	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	208	ALA	0	-0.002	0.010	36.775	0.002	0.002	0.000	0.000	0.000	0.000
205	A	209	PRO	0	-0.011	0.007	33.436	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	210	SER	0	-0.022	-0.022	31.540	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	211	ASN	0	-0.022	-0.033	33.624	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.050	0.027	27.664	0.006	0.006	0.000	0.000	0.000	0.000
209	A	213	ALA	0	0.015	0.004	29.535	0.003	0.003	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.032	-0.027	24.186	0.012	0.012	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.001	0.011	23.380	0.001	0.001	0.000	0.000	0.000	0.000
212	A	216	GLY	0	-0.006	-0.006	23.424	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	ARG	1	0.710	0.798	18.026	-0.449	-0.449	0.000	0.000	0.000	0.000
214	A	218	TYR	0	0.015	0.000	17.863	-0.065	-0.065	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.020	0.013	11.806	0.134	0.134	0.000	0.000	0.000	0.000
216	A	220	LEU	0	-0.021	0.000	14.518	-0.137	-0.137	0.000	0.000	0.000	0.000
217	A	221	SER	0	0.043	-0.013	14.160	0.143	0.143	0.000	0.000	0.000	0.000
218	A	222	ALA	0	-0.003	-0.007	14.570	0.042	0.042	0.000	0.000	0.000	0.000
219	A	223	ASP	-1	-0.827	-0.912	16.121	0.084	0.084	0.000	0.000	0.000	0.000
220	A	224	ILE	0	0.031	0.018	17.598	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	225	TRP	0	-0.027	-0.016	15.694	-0.052	-0.052	0.000	0.000	0.000	0.000
222	A	226	PRO	0	-0.037	-0.034	21.148	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	227	LEU	0	-0.010	0.003	23.491	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	228	LEU	0	0.001	-0.001	21.408	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	229	ALA	0	-0.039	-0.015	25.398	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	230	LYS	1	0.834	0.926	27.402	-0.166	-0.166	0.000	0.000	0.000	0.000
227	A	231	THR	0	-0.015	-0.011	30.344	0.008	0.008	0.000	0.000	0.000	0.000
228	A	232	PRO	0	0.003	0.004	32.392	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	233	PRO	0	-0.013	-0.008	35.137	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	234	GLY	0	-0.001	-0.019	38.654	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	235	ALA	0	0.001	0.024	36.398	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	236	GLY	0	0.007	0.007	38.055	0.005	0.005	0.000	0.000	0.000	0.000
233	A	237	ASP	-1	-0.889	-0.951	35.241	0.129	0.129	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.947	-0.968	32.090	0.188	0.188	0.000	0.000	0.000	0.000
235	A	239	ILE	0	0.020	0.016	27.499	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	240	GLN	0	-0.033	-0.021	28.699	0.013	0.013	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.012	-0.017	21.711	0.001	0.001	0.000	0.000	0.000	0.000
238	A	242	THR	0	0.046	0.006	25.445	0.010	0.010	0.000	0.000	0.000	0.000
239	A	243	ASP	-1	-0.871	-0.909	27.717	0.154	0.154	0.000	0.000	0.000	0.000
240	A	244	ALA	0	-0.048	-0.045	24.765	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	245	ILE	0	0.023	0.006	22.470	0.000	0.000	0.000	0.000	0.000	0.000
242	A	246	ASP	-1	-0.848	-0.919	24.746	0.128	0.128	0.000	0.000	0.000	0.000
243	A	247	MET	0	-0.037	-0.009	26.951	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.053	-0.015	19.791	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	249	ILE	0	-0.015	0.001	24.121	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	250	GLU	-1	-1.014	-0.995	25.852	0.058	0.058	0.000	0.000	0.000	0.000
247	A	251	LYS	1	0.759	0.880	22.080	-0.097	-0.097	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.806	-0.875	18.901	0.132	0.132	0.000	0.000	0.000	0.000
249	A	253	THR	0	-0.020	-0.013	19.769	0.018	0.018	0.000	0.000	0.000	0.000
250	A	254	VAL	0	0.015	0.020	19.495	0.008	0.008	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.772	-0.847	17.608	0.007	0.007	0.000	0.000	0.000	0.000
252	A	256	ALA	0	0.023	0.006	20.667	0.044	0.044	0.000	0.000	0.000	0.000
253	A	257	TYR	0	-0.021	-0.035	17.880	0.003	0.003	0.000	0.000	0.000	0.000
254	A	258	HIS	0	-0.044	-0.036	20.782	0.025	0.025	0.000	0.000	0.000	0.000
255	A	259	MET	0	-0.012	-0.002	21.476	0.015	0.015	0.000	0.000	0.000	0.000
256	A	260	LYS	1	0.803	0.894	18.394	-0.276	-0.276	0.000	0.000	0.000	0.000
257	A	261	GLY	0	0.048	0.034	22.686	0.028	0.028	0.000	0.000	0.000	0.000
258	A	262	LYS	1	0.799	0.886	25.109	-0.199	-0.199	0.000	0.000	0.000	0.000
259	A	263	SER	0	-0.009	-0.028	25.652	0.022	0.022	0.000	0.000	0.000	0.000
260	A	264	HIS	0	-0.030	-0.044	26.881	-0.033	-0.033	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.716	-0.814	28.050	0.224	0.224	0.000	0.000	0.000	0.000
262	A	266	CYS	0	-0.034	-0.005	28.745	-0.021	-0.021	0.000	0.000	0.000	0.000
263	A	267	GLY	0	-0.009	-0.012	30.638	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	268	ASN	0	-0.030	-0.056	31.543	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	269	LYS	1	0.915	0.944	35.043	-0.126	-0.126	0.000	0.000	0.000	0.000
266	A	270	LEU	0	-0.002	0.017	37.570	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	271	GLY	0	0.051	0.025	34.026	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	272	TYR	0	-0.039	-0.039	32.003	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	273	MET	0	-0.026	-0.020	33.862	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	274	GLN	0	-0.010	-0.009	35.520	0.001	0.001	0.000	0.000	0.000	0.000
271	A	275	ALA	0	0.087	0.048	30.580	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	276	PHE	0	-0.025	-0.009	32.352	0.002	0.002	0.000	0.000	0.000	0.000
273	A	277	VAL	0	-0.006	0.000	34.088	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	278	GLU	-1	-0.816	-0.894	32.060	0.163	0.163	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.046	-0.063	25.011	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	280	GLY	0	-0.013	-0.008	31.702	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	281	ILE	0	-0.042	-0.035	34.885	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	282	ARG	1	0.761	0.858	28.922	-0.189	-0.189	0.000	0.000	0.000	0.000
279	A	283	HIS	0	0.006	0.014	31.178	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	284	ASN	0	0.033	0.006	28.855	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	285	THR	0	-0.060	-0.043	31.013	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.021	-0.003	34.244	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	287	GLY	0	0.036	0.045	35.040	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	288	THR	0	-0.049	-0.044	36.077	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	289	GLU	-1	-0.947	-0.964	39.022	0.075	0.075	0.000	0.000	0.000	0.000
286	A	290	PHE	0	0.001	-0.003	38.042	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	291	LYS	1	0.802	0.874	38.859	-0.083	-0.083	0.000	0.000	0.000	0.000
288	A	292	ALA	0	-0.008	0.002	40.823	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	293	TRP	0	-0.020	-0.014	42.677	0.001	0.001	0.000	0.000	0.000	0.000
290	A	294	LEU	0	-0.031	-0.023	40.408	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	295	GLU	-1	-0.876	-0.915	43.956	0.076	0.076	0.000	0.000	0.000	0.000
292	A	296	GLU	-1	-1.008	-1.007	46.513	0.060	0.060	0.000	0.000	0.000	0.000
293	A	297	GLU	-1	-0.923	-0.940	47.909	0.065	0.065	0.000	0.000	0.000	0.000
294	A	298	MET	0	-0.117	-0.047	46.316	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASN)