FMO DATABASE

FMODB ID: 7638K

Calculation Name: 2ZII-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZII

Chain ID: A

ChEMBL ID:

UniProt ID: Q06385

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4161190.253695
FMO2-HF: Nuclear repulsion	4047248.298236
FMO2-HF: Total energy	-113941.95546
FMO2-MP2: Total energy	-114272.019037

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:63:ASN)

Summations of interaction energy for fragment #1(A:63: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.
-25.269	-30.117	23.888	-9.196	-9.847	0.026

Interaction energy analysis for fragmet #1(A:63:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.007

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	65	PRO	0	-0.016	0.005	3.850	-2.435	-1.295	-0.006	-0.458	-0.677	0.002
4	A	66	THR	0	-0.013	-0.005	6.285	0.556	0.556	0.000	0.000	0.000	0.000
5	A	67	LEU	0	-0.019	0.002	8.878	0.098	0.098	0.000	0.000	0.000	0.000
6	A	68	THR	0	-0.011	-0.049	10.702	0.158	0.158	0.000	0.000	0.000	0.000
7	A	69	LEU	0	0.017	0.001	12.431	-0.179	-0.179	0.000	0.000	0.000	0.000
8	A	70	MET	0	-0.010	0.002	14.505	-0.122	-0.122	0.000	0.000	0.000	0.000
9	A	71	GLU	-1	-0.780	-0.855	14.124	0.553	0.553	0.000	0.000	0.000	0.000
10	A	72	GLU	-1	-0.805	-0.880	13.086	0.319	0.319	0.000	0.000	0.000	0.000
11	A	73	VAL	0	0.034	0.007	16.968	-0.069	-0.069	0.000	0.000	0.000	0.000
12	A	74	LEU	0	-0.026	-0.010	20.016	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	75	LEU	0	0.000	-0.006	17.399	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	76	MET	0	-0.034	-0.002	20.205	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	77	GLY	0	0.018	0.014	22.662	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	78	LEU	0	-0.080	-0.016	23.735	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	79	ARG	1	0.890	0.943	26.222	-0.098	-0.098	0.000	0.000	0.000	0.000
18	A	80	ASP	-1	-0.884	-0.945	27.118	0.036	0.036	0.000	0.000	0.000	0.000
19	A	81	ARG	1	0.874	0.920	28.827	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	82	GLU	-1	-0.791	-0.860	31.943	0.067	0.067	0.000	0.000	0.000	0.000
21	A	83	GLY	0	0.047	0.030	29.173	0.008	0.008	0.000	0.000	0.000	0.000
22	A	84	TYR	0	-0.017	-0.039	29.887	0.015	0.015	0.000	0.000	0.000	0.000
23	A	85	LEU	0	-0.037	-0.012	31.534	0.007	0.007	0.000	0.000	0.000	0.000
24	A	86	SER	0	0.003	-0.019	29.164	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	87	PHE	0	0.010	0.005	31.157	0.005	0.005	0.000	0.000	0.000	0.000
26	A	88	TRP	0	0.026	0.006	25.940	0.016	0.016	0.000	0.000	0.000	0.000
27	A	89	ASN	0	0.000	0.002	30.034	0.000	0.000	0.000	0.000	0.000	0.000
28	A	90	ASP	-1	-0.833	-0.932	30.083	0.254	0.254	0.000	0.000	0.000	0.000
29	A	91	SER	0	0.045	0.042	29.593	0.018	0.018	0.000	0.000	0.000	0.000
30	A	92	ILE	0	0.014	-0.005	24.196	0.034	0.034	0.000	0.000	0.000	0.000
31	A	93	SER	0	-0.055	-0.021	25.249	0.049	0.049	0.000	0.000	0.000	0.000
32	A	94	TYR	0	0.012	-0.015	25.804	0.048	0.048	0.000	0.000	0.000	0.000
33	A	95	ALA	0	0.059	0.028	23.463	0.048	0.048	0.000	0.000	0.000	0.000
34	A	96	LEU	0	-0.045	-0.019	20.641	0.072	0.072	0.000	0.000	0.000	0.000
35	A	97	ARG	1	0.819	0.893	20.280	-0.349	-0.349	0.000	0.000	0.000	0.000
36	A	98	GLY	0	0.072	0.035	20.600	0.063	0.063	0.000	0.000	0.000	0.000
37	A	99	CYS	0	-0.055	-0.033	16.965	0.081	0.081	0.000	0.000	0.000	0.000
38	A	100	ILE	0	-0.024	-0.012	15.897	0.169	0.169	0.000	0.000	0.000	0.000
39	A	101	ILE	0	0.013	0.019	15.677	0.165	0.165	0.000	0.000	0.000	0.000
40	A	102	ILE	0	0.033	0.018	13.182	0.144	0.144	0.000	0.000	0.000	0.000
41	A	103	GLU	-1	-0.757	-0.845	9.909	2.347	2.347	0.000	0.000	0.000	0.000
42	A	104	LEU	0	-0.013	-0.020	10.836	0.451	0.451	0.000	0.000	0.000	0.000
43	A	105	ALA	0	0.004	0.009	11.892	0.183	0.183	0.000	0.000	0.000	0.000
44	A	106	LEU	0	-0.026	-0.020	8.291	0.275	0.275	0.000	0.000	0.000	0.000
45	A	107	ARG	1	0.761	0.880	7.067	-1.209	-1.209	0.000	0.000	0.000	0.000
46	A	108	GLY	0	0.008	0.004	8.156	-0.081	-0.081	0.000	0.000	0.000	0.000
47	A	109	LYS	1	0.799	0.895	10.010	-2.447	-2.447	0.000	0.000	0.000	0.000
48	A	110	ILE	0	-0.012	-0.003	13.024	-0.251	-0.251	0.000	0.000	0.000	0.000
49	A	111	ARG	1	0.806	0.890	14.493	-0.551	-0.551	0.000	0.000	0.000	0.000
50	A	112	ILE	0	0.045	0.016	17.165	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	113	LEU	0	-0.018	-0.004	20.438	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	114	ASP	-1	-0.792	-0.901	21.847	0.533	0.533	0.000	0.000	0.000	0.000
53	A	115	ASP	-1	-0.837	-0.921	23.715	0.311	0.311	0.000	0.000	0.000	0.000
54	A	116	SER	0	-0.036	-0.012	27.207	0.006	0.006	0.000	0.000	0.000	0.000
55	A	117	ALA	0	-0.011	-0.017	28.796	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	118	ARG	1	0.760	0.864	22.214	-0.565	-0.565	0.000	0.000	0.000	0.000
57	A	119	LYS	1	0.940	0.962	24.481	-0.412	-0.412	0.000	0.000	0.000	0.000
58	A	120	ARG	1	0.830	0.917	29.132	-0.286	-0.286	0.000	0.000	0.000	0.000
59	A	121	PHE	0	-0.007	0.012	30.286	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	122	ASP	-1	-0.736	-0.830	29.036	0.334	0.334	0.000	0.000	0.000	0.000
61	A	123	LEU	0	-0.067	-0.028	22.365	0.024	0.024	0.000	0.000	0.000	0.000
62	A	124	SER	0	-0.066	-0.067	24.701	0.032	0.032	0.000	0.000	0.000	0.000
63	A	125	GLU	-1	-0.901	-0.945	25.882	0.326	0.326	0.000	0.000	0.000	0.000
64	A	126	ARG	1	0.761	0.875	24.693	-0.445	-0.445	0.000	0.000	0.000	0.000
65	A	127	LEU	0	-0.003	-0.005	24.965	0.029	0.029	0.000	0.000	0.000	0.000
66	A	128	ILE	0	-0.017	0.001	19.832	0.037	0.037	0.000	0.000	0.000	0.000
67	A	129	GLU	-1	-0.845	-0.925	19.980	0.602	0.602	0.000	0.000	0.000	0.000
68	A	130	VAL	0	-0.005	-0.011	17.363	0.102	0.102	0.000	0.000	0.000	0.000
69	A	131	ILE	0	-0.045	-0.019	13.515	-0.104	-0.104	0.000	0.000	0.000	0.000
70	A	132	ASP	-1	-0.787	-0.854	12.116	1.658	1.658	0.000	0.000	0.000	0.000
71	A	133	SER	0	0.016	-0.006	15.114	0.029	0.029	0.000	0.000	0.000	0.000
72	A	134	SER	0	-0.094	-0.060	13.354	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	135	LYS	1	0.868	0.934	14.204	-0.663	-0.663	0.000	0.000	0.000	0.000
74	A	136	THR	0	-0.003	-0.022	10.935	0.322	0.322	0.000	0.000	0.000	0.000
75	A	137	GLY	0	-0.026	0.003	11.067	0.200	0.200	0.000	0.000	0.000	0.000
76	A	138	GLU	-1	-0.795	-0.883	11.503	0.953	0.953	0.000	0.000	0.000	0.000
77	A	139	VAL	0	-0.031	-0.015	14.871	0.011	0.011	0.000	0.000	0.000	0.000
78	A	140	LEU	0	0.033	0.019	18.489	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	141	LEU	0	0.068	0.040	12.827	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	142	ASP	-1	-0.749	-0.881	15.668	1.135	1.135	0.000	0.000	0.000	0.000
81	A	143	GLU	-1	-0.888	-0.929	17.734	0.461	0.461	0.000	0.000	0.000	0.000
82	A	144	THR	0	-0.007	-0.015	18.636	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	145	LEU	0	0.033	0.018	15.130	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	146	GLN	0	-0.049	-0.022	19.027	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	147	LEU	0	-0.011	0.007	22.182	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	148	MET	0	-0.005	-0.001	19.717	0.008	0.008	0.000	0.000	0.000	0.000
87	A	149	LYS	1	0.854	0.927	20.617	-0.586	-0.586	0.000	0.000	0.000	0.000
88	A	150	ASN	0	-0.109	-0.067	22.508	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	151	ASP	-1	-0.731	-0.812	25.912	0.386	0.386	0.000	0.000	0.000	0.000
90	A	152	GLU	-1	-0.927	-0.954	26.687	0.376	0.376	0.000	0.000	0.000	0.000
91	A	153	PRO	0	-0.013	-0.021	25.273	0.023	0.023	0.000	0.000	0.000	0.000
92	A	154	LEU	0	0.023	0.019	25.284	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	155	SER	0	-0.014	0.002	24.967	0.044	0.044	0.000	0.000	0.000	0.000
94	A	156	ILE	0	-0.015	0.002	20.928	0.015	0.015	0.000	0.000	0.000	0.000
95	A	157	SER	0	0.041	-0.004	23.754	0.004	0.004	0.000	0.000	0.000	0.000
96	A	158	ASN	0	0.009	0.010	26.837	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	159	TRP	0	0.048	0.016	23.184	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	160	ILE	0	-0.004	0.003	22.058	0.003	0.003	0.000	0.000	0.000	0.000
99	A	161	ASP	-1	-0.804	-0.874	25.072	0.358	0.358	0.000	0.000	0.000	0.000
100	A	162	LEU	0	-0.049	-0.030	27.694	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	163	LEU	0	-0.044	-0.022	22.196	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	164	SER	0	-0.028	-0.023	26.287	0.005	0.005	0.000	0.000	0.000	0.000
103	A	165	GLY	0	-0.018	-0.019	28.260	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	166	GLU	-1	-0.892	-0.930	30.580	0.289	0.289	0.000	0.000	0.000	0.000
105	A	167	THR	0	-0.022	-0.002	31.936	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	168	TRP	0	0.017	0.011	34.541	0.000	0.000	0.000	0.000	0.000	0.000
107	A	169	ASN	0	-0.006	-0.015	34.095	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	170	LEU	0	0.024	-0.002	36.041	0.007	0.007	0.000	0.000	0.000	0.000
109	A	171	LEU	0	-0.033	-0.017	36.397	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	172	LYS	1	0.840	0.916	30.107	-0.375	-0.375	0.000	0.000	0.000	0.000
111	A	173	ILE	0	0.026	0.030	31.963	0.017	0.017	0.000	0.000	0.000	0.000
112	A	174	ASN	0	-0.055	-0.040	30.312	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	175	TYR	0	-0.048	-0.059	27.217	0.004	0.004	0.000	0.000	0.000	0.000
114	A	176	GLN	0	-0.027	0.009	27.157	0.020	0.020	0.000	0.000	0.000	0.000
115	A	177	LEU	0	0.007	0.016	22.250	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	178	LYS	1	0.898	0.939	26.467	-0.356	-0.356	0.000	0.000	0.000	0.000
117	A	179	GLN	0	0.005	-0.002	26.546	0.027	0.027	0.000	0.000	0.000	0.000
118	A	180	VAL	0	0.063	0.044	22.739	0.011	0.011	0.000	0.000	0.000	0.000
119	A	181	ARG	1	0.903	0.943	23.199	-0.224	-0.224	0.000	0.000	0.000	0.000
120	A	182	GLU	-1	-0.819	-0.899	24.211	0.272	0.272	0.000	0.000	0.000	0.000
121	A	183	ARG	1	0.787	0.858	21.163	-0.456	-0.456	0.000	0.000	0.000	0.000
122	A	184	LEU	0	-0.001	0.014	18.534	0.011	0.011	0.000	0.000	0.000	0.000
123	A	185	ALA	0	0.002	0.004	19.959	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	186	LYS	1	0.828	0.885	20.170	-0.359	-0.359	0.000	0.000	0.000	0.000
125	A	187	GLY	0	0.056	0.041	17.657	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	188	LEU	0	0.043	0.000	16.963	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	189	VAL	0	-0.054	-0.016	18.683	-0.054	-0.054	0.000	0.000	0.000	0.000
128	A	190	ASP	-1	-0.900	-0.928	17.387	0.280	0.280	0.000	0.000	0.000	0.000
129	A	191	LYS	1	0.760	0.858	12.272	-0.728	-0.728	0.000	0.000	0.000	0.000
130	A	192	GLY	0	0.000	0.006	15.881	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	193	VAL	0	0.041	0.027	16.691	-0.032	-0.032	0.000	0.000	0.000	0.000
132	A	194	LEU	0	-0.055	-0.017	19.270	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	195	ARG	1	0.875	0.918	22.499	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	196	THR	0	-0.008	-0.020	25.356	0.014	0.014	0.000	0.000	0.000	0.000
135	A	197	GLU	-1	-0.811	-0.887	28.338	0.009	0.009	0.000	0.000	0.000	0.000
136	A	198	MET	0	-0.012	0.013	31.961	0.012	0.012	0.000	0.000	0.000	0.000
137	A	199	LYS	1	0.854	0.931	35.101	-0.069	-0.069	0.000	0.000	0.000	0.000
138	A	200	ASN	0	-0.032	-0.032	37.445	0.003	0.003	0.000	0.000	0.000	0.000
139	A	201	PHE	0	-0.018	-0.020	38.181	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	202	PHE	0	-0.030	-0.018	43.211	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	203	LEU	0	-0.006	-0.005	45.621	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	204	PHE	0	-0.032	-0.010	39.623	0.004	0.004	0.000	0.000	0.000	0.000
143	A	205	ASP	-1	-0.785	-0.873	38.471	0.060	0.060	0.000	0.000	0.000	0.000
144	A	206	MET	0	-0.057	-0.029	35.074	0.010	0.010	0.000	0.000	0.000	0.000
145	A	207	ALA	0	0.044	0.014	31.006	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	208	THR	0	-0.072	-0.036	31.283	0.010	0.010	0.000	0.000	0.000	0.000
147	A	209	HIS	0	0.054	0.015	25.783	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	210	PRO	0	-0.055	-0.013	26.701	0.005	0.005	0.000	0.000	0.000	0.000
149	A	211	ILE	0	0.057	0.008	23.915	0.002	0.002	0.000	0.000	0.000	0.000
150	A	212	ALA	0	-0.079	-0.037	22.367	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	213	ASP	-1	-0.756	-0.839	18.470	-0.204	-0.204	0.000	0.000	0.000	0.000
152	A	214	ALA	0	0.001	0.000	21.087	0.023	0.023	0.000	0.000	0.000	0.000
153	A	215	SER	0	-0.080	-0.062	18.810	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	216	CYS	0	0.010	0.022	15.462	0.007	0.007	0.000	0.000	0.000	0.000
155	A	217	LYS	1	0.926	0.962	16.928	-0.083	-0.083	0.000	0.000	0.000	0.000
156	A	218	GLU	-1	-0.826	-0.899	19.570	-0.077	-0.077	0.000	0.000	0.000	0.000
157	A	219	ALA	0	-0.032	-0.014	14.672	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	220	ILE	0	0.002	0.009	15.114	0.005	0.005	0.000	0.000	0.000	0.000
159	A	221	LYS	1	0.845	0.904	16.782	0.082	0.082	0.000	0.000	0.000	0.000
160	A	222	ARG	1	0.913	0.945	17.582	0.328	0.328	0.000	0.000	0.000	0.000
161	A	223	ARG	1	0.792	0.869	12.286	-0.203	-0.203	0.000	0.000	0.000	0.000
162	A	224	VAL	0	0.044	0.018	16.725	0.023	0.023	0.000	0.000	0.000	0.000
163	A	225	LEU	0	0.001	-0.006	19.626	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	226	SER	0	-0.067	-0.053	18.271	0.007	0.007	0.000	0.000	0.000	0.000
165	A	227	VAL	0	0.027	0.009	17.719	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	228	LEU	0	0.003	0.025	20.688	0.011	0.011	0.000	0.000	0.000	0.000
167	A	229	VAL	0	-0.028	-0.018	24.148	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	230	SER	0	-0.037	-0.004	22.569	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	231	ARG	1	0.892	0.934	25.115	0.047	0.047	0.000	0.000	0.000	0.000
170	A	232	ASN	0	-0.009	-0.007	22.595	0.031	0.031	0.000	0.000	0.000	0.000
171	A	233	MET	0	0.014	0.021	15.928	0.011	0.011	0.000	0.000	0.000	0.000
172	A	234	GLU	-1	-0.877	-0.936	15.328	-0.570	-0.570	0.000	0.000	0.000	0.000
173	A	235	LEU	0	-0.027	0.014	12.329	0.055	0.055	0.000	0.000	0.000	0.000
174	A	236	SER	0	-0.040	-0.026	14.213	-0.090	-0.090	0.000	0.000	0.000	0.000
175	A	237	TYR	0	0.031	0.019	9.451	0.038	0.038	0.000	0.000	0.000	0.000
176	A	238	ASN	0	-0.060	-0.045	10.368	0.049	0.049	0.000	0.000	0.000	0.000
177	A	239	GLU	-1	-0.804	-0.901	9.744	-0.783	-0.783	0.000	0.000	0.000	0.000
178	A	240	TYR	0	-0.064	-0.061	9.803	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	241	PHE	0	-0.038	-0.029	7.762	0.198	0.198	0.000	0.000	0.000	0.000
180	A	242	PRO	0	0.053	0.028	5.016	0.026	0.026	0.000	0.000	0.000	0.000
181	A	243	GLU	-1	-0.805	-0.871	6.131	-3.375	-3.375	0.000	0.000	0.000	0.000
182	A	244	THR	0	-0.089	-0.074	2.367	-1.325	-0.897	1.840	-0.760	-1.508	-0.002
183	A	245	THR	0	-0.084	-0.052	2.420	-7.042	-5.036	3.341	-2.276	-3.071	-0.020
184	A	246	SER	0	-0.022	-0.030	1.642	-8.793	-17.398	18.611	-5.706	-4.301	0.043
185	A	247	PHE	0	-0.062	-0.032	3.519	-2.638	-2.455	0.102	0.004	-0.290	0.003
186	A	248	LYS	1	0.938	0.985	7.007	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	249	ILE	0	0.005	0.002	8.600	-0.240	-0.240	0.000	0.000	0.000	0.000
188	A	250	ILE	0	0.040	0.023	10.838	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	251	ARG	1	0.828	0.889	7.741	-2.124	-2.124	0.000	0.000	0.000	0.000
190	A	252	THR	0	-0.006	-0.001	11.625	-0.190	-0.190	0.000	0.000	0.000	0.000
191	A	253	LEU	0	0.006	0.005	14.270	-0.073	-0.073	0.000	0.000	0.000	0.000
192	A	254	ALA	0	0.001	0.004	14.288	-0.049	-0.049	0.000	0.000	0.000	0.000
193	A	255	LEU	0	-0.030	0.001	15.486	-0.057	-0.057	0.000	0.000	0.000	0.000
194	A	256	ILE	0	0.006	0.006	17.269	-0.064	-0.064	0.000	0.000	0.000	0.000
195	A	257	CYS	0	0.010	0.004	19.624	-0.046	-0.046	0.000	0.000	0.000	0.000
196	A	258	GLY	0	0.067	0.036	19.773	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	259	SER	0	-0.062	-0.061	20.601	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	260	TYR	0	-0.086	-0.065	23.013	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	261	GLY	0	0.075	0.039	24.583	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	262	ALA	0	-0.044	-0.047	24.366	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	263	ASN	0	-0.067	-0.027	26.339	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	264	VAL	0	-0.021	-0.014	24.253	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	265	LEU	0	-0.004	0.008	22.931	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	266	GLU	-1	-0.898	-0.968	25.577	0.087	0.087	0.000	0.000	0.000	0.000
205	A	267	ASN	0	-0.023	-0.014	26.401	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	268	VAL	0	-0.043	-0.021	22.795	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	269	LEU	0	-0.016	-0.005	25.616	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	270	THR	0	0.010	0.003	28.600	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	271	THR	0	-0.040	-0.027	30.987	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	272	LEU	0	-0.055	-0.005	28.076	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	273	GLU	-1	-0.812	-0.906	32.395	0.015	0.015	0.000	0.000	0.000	0.000
212	A	274	TYR	0	0.024	0.008	34.065	0.005	0.005	0.000	0.000	0.000	0.000
213	A	275	GLU	-1	-0.828	-0.900	34.356	0.023	0.023	0.000	0.000	0.000	0.000
214	A	276	LYS	1	0.901	0.946	29.206	0.031	0.031	0.000	0.000	0.000	0.000
215	A	277	ARG	1	0.868	0.937	30.602	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	278	ASP	-1	-0.899	-0.944	31.070	0.088	0.088	0.000	0.000	0.000	0.000
217	A	279	LYS	1	0.831	0.911	30.166	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	280	ALA	0	-0.009	0.000	27.053	0.010	0.010	0.000	0.000	0.000	0.000
219	A	281	ILE	0	-0.010	-0.008	26.983	0.021	0.021	0.000	0.000	0.000	0.000
220	A	282	SER	0	0.061	0.019	28.232	0.018	0.018	0.000	0.000	0.000	0.000
221	A	283	ARG	1	0.822	0.897	22.856	-0.105	-0.105	0.000	0.000	0.000	0.000
222	A	284	ALA	0	-0.002	-0.016	23.837	0.023	0.023	0.000	0.000	0.000	0.000
223	A	285	GLU	-1	-0.822	-0.885	24.610	0.206	0.206	0.000	0.000	0.000	0.000
224	A	286	GLU	-1	-0.847	-0.889	26.080	0.138	0.138	0.000	0.000	0.000	0.000
225	A	287	ILE	0	-0.017	-0.009	20.076	0.025	0.025	0.000	0.000	0.000	0.000
226	A	288	MET	0	-0.015	-0.004	22.341	0.063	0.063	0.000	0.000	0.000	0.000
227	A	289	ALA	0	-0.002	0.019	24.038	0.030	0.030	0.000	0.000	0.000	0.000
228	A	290	GLN	0	-0.070	-0.034	22.189	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	291	PHE	0	-0.021	-0.022	16.805	0.021	0.021	0.000	0.000	0.000	0.000
230	A	292	SER	0	-0.065	-0.038	20.670	0.062	0.062	0.000	0.000	0.000	0.000
231	A	293	GLN	0	-0.027	-0.029	22.510	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	294	TYR	0	-0.023	-0.048	17.283	0.065	0.065	0.000	0.000	0.000	0.000
233	A	295	PRO	0	-0.039	-0.044	20.724	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	296	PHE	0	0.005	0.013	15.197	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	297	ASP	-1	-0.785	-0.887	20.781	0.181	0.181	0.000	0.000	0.000	0.000
236	A	298	LEU	0	-0.034	-0.019	17.783	0.014	0.014	0.000	0.000	0.000	0.000
237	A	299	GLU	-1	-0.827	-0.895	22.097	0.111	0.111	0.000	0.000	0.000	0.000
238	A	300	LYS	1	0.817	0.926	25.601	-0.199	-0.199	0.000	0.000	0.000	0.000
239	A	301	GLU	-1	-0.871	-0.915	25.440	0.082	0.082	0.000	0.000	0.000	0.000
240	A	302	THR	0	-0.047	-0.059	25.942	0.006	0.006	0.000	0.000	0.000	0.000
241	A	303	GLU	-1	-0.895	-0.953	28.613	0.022	0.022	0.000	0.000	0.000	0.000
242	A	304	LEU	0	-0.040	-0.005	28.660	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	305	GLY	0	-0.009	-0.001	29.604	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	306	VAL	0	-0.063	-0.044	25.264	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	307	SER	0	-0.045	-0.026	21.246	0.027	0.027	0.000	0.000	0.000	0.000
246	A	308	VAL	0	0.037	0.021	22.593	0.022	0.022	0.000	0.000	0.000	0.000
247	A	309	ASN	0	-0.020	-0.024	19.301	0.054	0.054	0.000	0.000	0.000	0.000
248	A	310	LEU	0	-0.017	0.001	17.236	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	311	ASN	0	0.032	-0.001	18.263	0.067	0.067	0.000	0.000	0.000	0.000
250	A	312	LYS	1	0.733	0.862	17.344	0.252	0.252	0.000	0.000	0.000	0.000
251	A	313	GLU	-1	-0.778	-0.894	15.027	-0.220	-0.220	0.000	0.000	0.000	0.000
252	A	314	VAL	0	-0.011	-0.019	14.008	0.038	0.038	0.000	0.000	0.000	0.000
253	A	315	LYS	1	0.820	0.900	14.408	-0.041	-0.041	0.000	0.000	0.000	0.000
254	A	316	GLU	-1	-0.770	-0.880	13.525	-0.200	-0.200	0.000	0.000	0.000	0.000
255	A	317	GLU	-1	-0.828	-0.906	9.069	0.690	0.690	0.000	0.000	0.000	0.000
256	A	318	ILE	0	-0.029	-0.013	10.140	0.365	0.365	0.000	0.000	0.000	0.000
257	A	319	GLU	-1	-0.946	-0.958	12.601	0.115	0.115	0.000	0.000	0.000	0.000
258	A	320	ASN	0	-0.101	-0.066	8.390	-0.353	-0.353	0.000	0.000	0.000	0.000
259	A	321	ASN	0	-0.021	-0.011	5.522	-0.276	-0.276	0.000	0.000	0.000	0.000
260	A	322	PRO	0	0.093	0.070	8.262	0.433	0.433	0.000	0.000	0.000	0.000
261	A	323	GLY	0	-0.019	-0.020	11.483	0.142	0.142	0.000	0.000	0.000	0.000
262	A	324	HIS	1	0.870	0.922	8.832	-1.899	-1.899	0.000	0.000	0.000	0.000
263	A	325	ASP	-1	-0.807	-0.869	12.881	0.797	0.797	0.000	0.000	0.000	0.000
264	A	326	LEU	0	-0.023	-0.005	16.197	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	327	GLN	0	-0.007	-0.008	11.496	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	328	LEU	0	-0.011	-0.006	11.752	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	329	GLU	-1	-0.761	-0.857	15.104	0.493	0.493	0.000	0.000	0.000	0.000
268	A	330	VAL	0	0.006	-0.005	16.366	-0.071	-0.071	0.000	0.000	0.000	0.000
269	A	331	ILE	0	-0.034	-0.017	12.145	-0.040	-0.040	0.000	0.000	0.000	0.000
270	A	332	ALA	0	0.034	0.028	16.786	-0.081	-0.081	0.000	0.000	0.000	0.000
271	A	333	GLY	0	0.019	0.007	19.787	-0.073	-0.073	0.000	0.000	0.000	0.000
272	A	334	VAL	0	-0.021	-0.021	18.840	-0.053	-0.053	0.000	0.000	0.000	0.000
273	A	335	PHE	0	0.020	0.006	16.669	-0.044	-0.044	0.000	0.000	0.000	0.000
274	A	336	GLU	-1	-0.702	-0.815	21.617	0.360	0.360	0.000	0.000	0.000	0.000
275	A	337	VAL	0	-0.036	-0.009	24.085	-0.036	-0.036	0.000	0.000	0.000	0.000
276	A	338	PHE	0	-0.039	-0.043	19.111	-0.024	-0.024	0.000	0.000	0.000	0.000
277	A	339	SER	0	-0.009	-0.026	24.944	-0.040	-0.040	0.000	0.000	0.000	0.000
278	A	340	ARG	1	0.786	0.878	27.301	-0.362	-0.362	0.000	0.000	0.000	0.000
279	A	341	MET	0	-0.033	0.006	26.442	0.006	0.006	0.000	0.000	0.000	0.000
280	A	342	ASP	-1	-0.930	-0.944	30.045	0.224	0.224	0.000	0.000	0.000	0.000
281	A	343	MET	0	-0.134	-0.052	33.172	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:63:ASN)