FMO DATABASE

FMODB ID: 6NV4Z

Calculation Name: 2IQT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IQT

Chain ID: A

ChEMBL ID:

UniProt ID: P60053

Base Structure: X-ray

Registration Date: 2023-09-19

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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4452448.718868
FMO2-HF: Nuclear repulsion	4334473.865969
FMO2-HF: Total energy	-117974.852899
FMO2-MP2: Total energy	-118313.407003

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:-1:ASN)

Summations of interaction energy for fragment #1(A:-1: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.
-27.803	-26.585	8.575	-4.11	-5.683	0.035

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.017

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	1	MET	0	0.080	0.043	3.523	-1.893	0.065	0.013	-0.837	-1.133	0.002
4	A	2	ASN	0	0.061	0.033	2.459	1.228	2.415	0.893	-0.620	-1.460	-0.002
5	A	3	LYS	1	0.876	0.938	1.886	-27.247	-29.174	7.669	-2.653	-3.090	0.035
6	A	4	GLU	-1	-0.878	-0.949	6.478	0.643	0.643	0.000	0.000	0.000	0.000
7	A	5	GLN	0	-0.006	-0.007	5.968	-0.254	-0.254	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.010	0.014	8.215	-0.130	-0.130	0.000	0.000	0.000	0.000
9	A	7	GLN	0	0.005	-0.002	10.154	-0.113	-0.113	0.000	0.000	0.000	0.000
10	A	8	GLN	0	-0.069	-0.045	11.740	-0.122	-0.122	0.000	0.000	0.000	0.000
11	A	9	MET	0	-0.008	-0.007	12.714	-0.117	-0.117	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.928	0.968	12.365	-1.277	-1.277	0.000	0.000	0.000	0.000
13	A	11	GLN	0	-0.014	-0.005	16.045	0.022	0.022	0.000	0.000	0.000	0.000
14	A	12	ALA	0	-0.016	0.016	16.588	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	13	PRO	0	0.023	0.022	18.414	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	14	GLY	0	0.066	0.010	21.092	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	15	PHE	0	-0.021	0.004	21.655	0.012	0.012	0.000	0.000	0.000	0.000
18	A	16	VAL	0	-0.009	0.001	17.719	0.011	0.011	0.000	0.000	0.000	0.000
19	A	17	GLY	0	0.041	0.025	20.194	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	18	ALA	0	-0.033	-0.018	20.703	0.011	0.011	0.000	0.000	0.000	0.000
21	A	19	LEU	0	0.000	-0.008	21.556	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	20	ASP	-1	-0.806	-0.917	21.754	0.146	0.146	0.000	0.000	0.000	0.000
23	A	21	GLN	0	-0.071	-0.041	23.298	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	22	SER	0	0.084	0.043	26.912	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	23	GLY	0	0.094	0.035	27.724	0.000	0.000	0.000	0.000	0.000	0.000
26	A	24	GLY	0	0.033	0.021	30.716	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	25	SER	0	-0.060	-0.036	30.113	0.004	0.004	0.000	0.000	0.000	0.000
28	A	26	THR	0	-0.038	-0.020	29.159	0.001	0.001	0.000	0.000	0.000	0.000
29	A	27	PRO	0	0.079	0.036	31.839	0.001	0.001	0.000	0.000	0.000	0.000
30	A	28	LYS	1	0.913	0.961	34.443	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	29	ALA	0	-0.029	-0.010	31.155	0.003	0.003	0.000	0.000	0.000	0.000
32	A	30	LEU	0	0.013	0.013	32.613	0.001	0.001	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.916	0.946	34.812	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	32	ALA	0	-0.055	-0.024	35.351	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	33	TYR	0	0.057	0.048	32.818	0.001	0.001	0.000	0.000	0.000	0.000
36	A	34	GLY	0	0.038	0.013	35.779	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	35	ILE	0	-0.036	-0.007	34.480	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	36	GLN	0	0.009	0.006	38.287	0.004	0.004	0.000	0.000	0.000	0.000
39	A	37	PRO	0	-0.015	-0.024	39.626	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	38	ASP	-1	-0.868	-0.946	40.661	0.032	0.032	0.000	0.000	0.000	0.000
41	A	39	ALA	0	-0.061	-0.018	40.369	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	40	TYR	0	-0.023	-0.008	36.777	0.001	0.001	0.000	0.000	0.000	0.000
43	A	41	GLN	0	-0.020	-0.014	40.259	0.002	0.002	0.000	0.000	0.000	0.000
44	A	42	SER	0	-0.038	-0.027	38.080	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	43	GLU	-1	-0.815	-0.899	31.942	0.023	0.023	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.903	-0.958	32.093	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	45	GLU	-1	-0.745	-0.859	32.292	0.017	0.017	0.000	0.000	0.000	0.000
48	A	46	MET	0	-0.025	0.002	32.762	0.004	0.004	0.000	0.000	0.000	0.000
49	A	47	PHE	0	-0.078	-0.058	27.238	0.009	0.009	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.857	-0.916	28.909	0.011	0.011	0.000	0.000	0.000	0.000
51	A	49	LEU	0	-0.028	-0.006	30.054	0.005	0.005	0.000	0.000	0.000	0.000
52	A	50	ILE	0	-0.055	-0.032	27.864	0.006	0.006	0.000	0.000	0.000	0.000
53	A	51	HIS	0	0.018	0.000	21.916	0.015	0.015	0.000	0.000	0.000	0.000
54	A	52	GLN	0	0.016	0.015	26.356	0.006	0.006	0.000	0.000	0.000	0.000
55	A	53	MET	0	-0.039	-0.001	28.499	0.003	0.003	0.000	0.000	0.000	0.000
56	A	54	ARG	1	0.851	0.899	23.599	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	55	THR	0	0.027	0.004	24.110	0.008	0.008	0.000	0.000	0.000	0.000
58	A	56	ARG	1	0.793	0.909	25.174	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	57	MET	0	-0.035	-0.019	25.243	0.002	0.002	0.000	0.000	0.000	0.000
60	A	58	ILE	0	-0.012	-0.007	19.563	0.008	0.008	0.000	0.000	0.000	0.000
61	A	59	THR	0	-0.035	-0.050	22.101	0.005	0.005	0.000	0.000	0.000	0.000
62	A	60	SER	0	0.000	0.005	24.167	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	61	PRO	0	0.023	-0.004	24.629	0.012	0.012	0.000	0.000	0.000	0.000
64	A	62	ALA	0	0.068	0.041	25.266	0.012	0.012	0.000	0.000	0.000	0.000
65	A	63	PHE	0	-0.008	-0.007	20.604	0.018	0.018	0.000	0.000	0.000	0.000
66	A	64	ALA	0	-0.015	-0.008	20.658	0.019	0.019	0.000	0.000	0.000	0.000
67	A	65	THR	0	-0.045	-0.032	21.783	0.015	0.015	0.000	0.000	0.000	0.000
68	A	66	GLY	0	-0.003	0.006	19.333	0.004	0.004	0.000	0.000	0.000	0.000
69	A	67	LYS	1	0.881	0.931	20.192	-0.135	-0.135	0.000	0.000	0.000	0.000
70	A	68	ILE	0	-0.004	0.008	18.962	0.013	0.013	0.000	0.000	0.000	0.000
71	A	69	ILE	0	0.022	0.012	16.383	0.012	0.012	0.000	0.000	0.000	0.000
72	A	70	GLY	0	0.043	-0.001	15.052	0.064	0.064	0.000	0.000	0.000	0.000
73	A	71	VAL	0	-0.004	-0.006	15.722	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	72	ILE	0	-0.013	0.010	16.291	0.003	0.003	0.000	0.000	0.000	0.000
75	A	73	LEU	0	0.014	0.002	16.247	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	74	PHE	0	0.049	0.026	19.343	0.003	0.003	0.000	0.000	0.000	0.000
77	A	75	GLU	-1	-0.750	-0.869	19.746	0.046	0.046	0.000	0.000	0.000	0.000
78	A	76	ARG	1	0.825	0.889	20.656	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	77	THR	0	0.014	0.012	20.231	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	78	MET	0	-0.057	0.000	15.381	0.005	0.005	0.000	0.000	0.000	0.000
81	A	79	ARG	1	0.716	0.815	17.548	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	80	GLY	0	0.043	0.041	19.721	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	81	LYS	1	0.844	0.911	19.224	0.063	0.063	0.000	0.000	0.000	0.000
84	A	82	ILE	0	0.034	0.026	19.824	0.008	0.008	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.835	-0.934	20.411	0.043	0.043	0.000	0.000	0.000	0.000
86	A	84	GLY	0	0.009	0.018	22.055	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	85	MET	0	-0.039	0.010	13.386	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	86	PRO	0	0.046	0.003	14.551	0.012	0.012	0.000	0.000	0.000	0.000
89	A	87	THR	0	0.014	-0.004	15.614	0.020	0.020	0.000	0.000	0.000	0.000
90	A	88	ALA	0	0.027	0.012	11.982	0.027	0.027	0.000	0.000	0.000	0.000
91	A	89	ASP	-1	-0.789	-0.874	10.040	0.095	0.095	0.000	0.000	0.000	0.000
92	A	90	PHE	0	-0.039	-0.025	12.194	0.039	0.039	0.000	0.000	0.000	0.000
93	A	91	LEU	0	0.008	-0.002	14.161	0.016	0.016	0.000	0.000	0.000	0.000
94	A	92	TRP	0	0.043	0.016	7.525	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	93	GLU	-1	-0.897	-0.964	10.791	0.161	0.161	0.000	0.000	0.000	0.000
96	A	94	LYS	1	0.828	0.906	12.777	-0.091	-0.091	0.000	0.000	0.000	0.000
97	A	95	ARG	1	0.797	0.902	15.691	-0.138	-0.138	0.000	0.000	0.000	0.000
98	A	96	HIS	1	0.888	0.982	10.973	-0.562	-0.562	0.000	0.000	0.000	0.000
99	A	97	ILE	0	0.000	0.029	14.220	0.043	0.043	0.000	0.000	0.000	0.000
100	A	98	VAL	0	-0.015	-0.014	10.103	0.004	0.004	0.000	0.000	0.000	0.000
101	A	99	PRO	0	-0.030	0.008	9.986	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	100	PHE	0	0.039	0.002	11.745	0.030	0.030	0.000	0.000	0.000	0.000
103	A	101	LEU	0	-0.011	-0.007	14.431	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	102	LYS	1	0.783	0.892	16.829	-0.112	-0.112	0.000	0.000	0.000	0.000
105	A	103	VAL	0	0.011	-0.007	17.730	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	104	ASP	-1	-0.759	-0.847	20.837	0.130	0.130	0.000	0.000	0.000	0.000
107	A	105	LYS	1	0.818	0.903	22.804	-0.084	-0.084	0.000	0.000	0.000	0.000
108	A	106	GLY	0	-0.020	-0.008	27.409	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	107	LEU	0	-0.031	-0.003	29.954	0.004	0.004	0.000	0.000	0.000	0.000
110	A	108	GLN	0	-0.018	-0.021	32.422	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	109	ASP	-1	-0.874	-0.941	35.269	0.073	0.073	0.000	0.000	0.000	0.000
112	A	110	GLU	-1	-0.889	-0.941	38.277	0.096	0.096	0.000	0.000	0.000	0.000
113	A	111	ALA	0	0.012	0.006	39.248	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	112	ASN	0	-0.044	-0.026	39.218	0.000	0.000	0.000	0.000	0.000	0.000
115	A	113	GLY	0	0.012	-0.002	40.340	0.004	0.004	0.000	0.000	0.000	0.000
116	A	114	VAL	0	-0.010	0.001	35.350	0.005	0.005	0.000	0.000	0.000	0.000
117	A	115	GLN	0	-0.026	-0.020	34.878	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	116	LEU	0	0.065	0.044	31.917	0.007	0.007	0.000	0.000	0.000	0.000
119	A	117	MET	0	-0.033	-0.001	24.932	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	118	LYS	1	0.898	0.952	29.566	-0.077	-0.077	0.000	0.000	0.000	0.000
121	A	119	PRO	0	0.022	0.009	28.433	0.005	0.005	0.000	0.000	0.000	0.000
122	A	120	PHE	0	0.032	0.008	21.769	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	121	PRO	0	0.036	0.008	24.945	0.007	0.007	0.000	0.000	0.000	0.000
124	A	122	GLU	-1	-0.819	-0.884	23.234	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	123	LEU	0	0.021	0.013	19.202	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	124	GLY	0	0.059	0.026	18.246	0.006	0.006	0.000	0.000	0.000	0.000
127	A	125	LYS	1	0.831	0.901	17.297	0.005	0.005	0.000	0.000	0.000	0.000
128	A	126	LEU	0	-0.004	-0.012	17.537	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	127	CYS	0	-0.036	-0.005	14.253	0.016	0.016	0.000	0.000	0.000	0.000
130	A	128	GLU	-1	-0.819	-0.894	12.987	-0.058	-0.058	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.832	-0.877	12.889	-0.090	-0.090	0.000	0.000	0.000	0.000
132	A	130	ALA	0	-0.015	-0.016	12.915	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.037	0.020	7.571	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	132	GLY	0	-0.017	-0.005	8.830	-0.143	-0.143	0.000	0.000	0.000	0.000
135	A	133	TYR	0	-0.081	-0.056	11.114	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	134	HIS	1	0.782	0.864	6.537	0.293	0.293	0.000	0.000	0.000	0.000
137	A	135	VAL	0	-0.039	-0.011	7.804	0.116	0.116	0.000	0.000	0.000	0.000
138	A	136	PHE	0	0.013	0.015	6.947	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	137	GLY	0	0.047	0.016	8.930	0.114	0.114	0.000	0.000	0.000	0.000
140	A	138	THR	0	-0.034	-0.020	12.393	-0.060	-0.060	0.000	0.000	0.000	0.000
141	A	139	LYS	1	0.812	0.903	15.971	-0.157	-0.157	0.000	0.000	0.000	0.000
142	A	140	MET	0	-0.022	-0.006	19.656	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	141	ARG	1	0.812	0.892	23.015	-0.130	-0.130	0.000	0.000	0.000	0.000
144	A	142	SER	0	-0.003	-0.010	26.525	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	143	VAL	0	-0.039	-0.011	29.469	0.007	0.007	0.000	0.000	0.000	0.000
146	A	144	ILE	0	0.034	0.020	32.571	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	145	LYS	1	0.836	0.904	35.450	-0.096	-0.096	0.000	0.000	0.000	0.000
148	A	146	GLN	0	0.013	0.021	39.006	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	147	ALA	0	0.028	0.025	39.696	0.007	0.007	0.000	0.000	0.000	0.000
150	A	148	ASN	0	-0.008	-0.005	40.145	0.001	0.001	0.000	0.000	0.000	0.000
151	A	149	GLU	-1	-0.725	-0.874	38.998	0.142	0.142	0.000	0.000	0.000	0.000
152	A	150	GLN	0	-0.045	0.005	38.372	0.003	0.003	0.000	0.000	0.000	0.000
153	A	151	GLY	0	0.082	0.028	37.159	0.006	0.006	0.000	0.000	0.000	0.000
154	A	152	ILE	0	-0.014	-0.011	33.846	0.006	0.006	0.000	0.000	0.000	0.000
155	A	153	ARG	1	0.810	0.887	33.141	-0.134	-0.134	0.000	0.000	0.000	0.000
156	A	154	ASP	-1	-0.869	-0.940	32.599	0.134	0.134	0.000	0.000	0.000	0.000
157	A	155	ILE	0	-0.044	-0.025	30.172	0.008	0.008	0.000	0.000	0.000	0.000
158	A	156	VAL	0	0.005	0.006	28.188	0.013	0.013	0.000	0.000	0.000	0.000
159	A	157	GLU	-1	-0.767	-0.867	27.606	0.241	0.241	0.000	0.000	0.000	0.000
160	A	158	GLN	0	0.037	0.016	27.355	0.012	0.012	0.000	0.000	0.000	0.000
161	A	159	GLN	0	-0.019	-0.038	24.262	0.023	0.023	0.000	0.000	0.000	0.000
162	A	160	PHE	0	0.070	0.013	22.162	0.021	0.021	0.000	0.000	0.000	0.000
163	A	161	GLN	0	-0.120	-0.052	22.717	0.015	0.015	0.000	0.000	0.000	0.000
164	A	162	TRP	0	0.060	0.020	21.800	0.005	0.005	0.000	0.000	0.000	0.000
165	A	163	GLY	0	0.005	-0.005	19.207	0.014	0.014	0.000	0.000	0.000	0.000
166	A	164	LYS	1	0.898	0.941	18.044	-0.225	-0.225	0.000	0.000	0.000	0.000
167	A	165	GLU	-1	-0.938	-0.962	18.222	0.207	0.207	0.000	0.000	0.000	0.000
168	A	166	ILE	0	-0.085	-0.051	14.845	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	167	LEU	0	0.040	0.018	13.190	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	SER	0	-0.057	-0.020	12.921	0.092	0.092	0.000	0.000	0.000	0.000
171	A	169	HIS	1	0.772	0.873	12.472	-0.254	-0.254	0.000	0.000	0.000	0.000
172	A	170	GLY	0	-0.004	0.006	8.684	-0.066	-0.066	0.000	0.000	0.000	0.000
173	A	171	LEU	0	-0.074	-0.019	8.566	0.049	0.049	0.000	0.000	0.000	0.000
174	A	172	VAL	0	0.040	0.005	10.763	0.028	0.028	0.000	0.000	0.000	0.000
175	A	173	PRO	0	-0.025	0.011	13.091	-0.074	-0.074	0.000	0.000	0.000	0.000
176	A	174	ILE	0	-0.013	-0.017	16.666	0.020	0.020	0.000	0.000	0.000	0.000
177	A	175	LEU	0	0.021	0.012	19.114	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	176	GLU	-1	-0.766	-0.897	22.434	0.196	0.196	0.000	0.000	0.000	0.000
179	A	177	PRO	0	0.006	-0.001	25.193	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.805	-0.876	28.585	0.147	0.147	0.000	0.000	0.000	0.000
181	A	179	VAL	0	-0.005	0.001	30.613	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	180	ASP	-1	-0.841	-0.914	34.252	0.107	0.107	0.000	0.000	0.000	0.000
183	A	181	ILE	0	-0.003	-0.010	35.639	0.000	0.000	0.000	0.000	0.000	0.000
184	A	182	HIS	0	-0.031	-0.010	38.032	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	183	CYS	0	-0.097	-0.031	39.161	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	184	PRO	0	-0.002	-0.009	41.204	0.002	0.002	0.000	0.000	0.000	0.000
187	A	185	GLU	-1	-0.912	-0.959	43.061	0.097	0.097	0.000	0.000	0.000	0.000
188	A	186	LYS	1	0.792	0.874	36.060	-0.139	-0.139	0.000	0.000	0.000	0.000
189	A	187	ALA	0	0.045	0.016	38.674	0.007	0.007	0.000	0.000	0.000	0.000
190	A	188	LYS	1	0.853	0.924	39.388	-0.117	-0.117	0.000	0.000	0.000	0.000
191	A	189	ALA	0	0.050	0.008	37.622	0.004	0.004	0.000	0.000	0.000	0.000
192	A	190	GLU	-1	-0.744	-0.867	34.560	0.165	0.165	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.811	-0.878	35.021	0.145	0.145	0.000	0.000	0.000	0.000
194	A	192	ILE	0	-0.031	-0.011	36.392	0.007	0.007	0.000	0.000	0.000	0.000
195	A	193	LEU	0	0.000	0.002	30.059	0.008	0.008	0.000	0.000	0.000	0.000
196	A	194	LYS	1	0.785	0.877	31.604	-0.186	-0.186	0.000	0.000	0.000	0.000
197	A	195	ARG	1	0.785	0.879	31.753	-0.138	-0.138	0.000	0.000	0.000	0.000
198	A	196	GLU	-1	-0.812	-0.904	31.771	0.184	0.184	0.000	0.000	0.000	0.000
199	A	197	LEU	0	-0.017	-0.019	26.471	0.015	0.015	0.000	0.000	0.000	0.000
200	A	198	LEU	0	-0.011	0.002	27.353	0.023	0.023	0.000	0.000	0.000	0.000
201	A	199	ALA	0	0.038	0.026	28.430	0.014	0.014	0.000	0.000	0.000	0.000
202	A	200	GLN	0	-0.061	-0.047	25.810	0.015	0.015	0.000	0.000	0.000	0.000
203	A	201	LEU	0	-0.010	-0.002	22.536	0.020	0.020	0.000	0.000	0.000	0.000
204	A	202	ASP	-1	-0.869	-0.923	24.171	0.326	0.326	0.000	0.000	0.000	0.000
205	A	203	LYS	1	0.784	0.901	25.808	-0.268	-0.268	0.000	0.000	0.000	0.000
206	A	204	MET	0	-0.065	-0.011	19.127	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	205	THR	0	0.024	-0.001	18.113	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	206	GLU	-1	-0.956	-0.983	13.378	0.994	0.994	0.000	0.000	0.000	0.000
209	A	207	PRO	0	-0.020	-0.021	14.675	-0.068	-0.068	0.000	0.000	0.000	0.000
210	A	208	VAL	0	-0.022	0.010	15.779	0.036	0.036	0.000	0.000	0.000	0.000
211	A	209	MET	0	-0.030	-0.012	15.747	0.037	0.037	0.000	0.000	0.000	0.000
212	A	210	LEU	0	0.005	0.013	18.923	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	211	LYS	1	0.791	0.912	22.508	-0.213	-0.213	0.000	0.000	0.000	0.000
214	A	212	ILE	0	0.010	0.008	24.498	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	213	THR	0	0.004	-0.031	28.284	0.003	0.003	0.000	0.000	0.000	0.000
216	A	214	ILE	0	0.033	0.020	31.086	0.007	0.007	0.000	0.000	0.000	0.000
217	A	215	PRO	0	0.001	0.021	32.189	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	216	THR	0	-0.028	-0.020	35.000	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	217	VAL	0	-0.040	-0.010	37.663	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	218	ASP	-1	-0.786	-0.893	36.142	0.158	0.158	0.000	0.000	0.000	0.000
221	A	219	ASN	0	-0.019	-0.035	33.219	0.009	0.009	0.000	0.000	0.000	0.000
222	A	220	PHE	0	-0.021	0.003	33.740	0.010	0.010	0.000	0.000	0.000	0.000
223	A	221	TYR	0	0.036	0.005	29.385	0.002	0.002	0.000	0.000	0.000	0.000
224	A	222	LYS	1	0.843	0.910	29.463	-0.220	-0.220	0.000	0.000	0.000	0.000
225	A	223	GLU	-1	-0.800	-0.898	29.022	0.232	0.232	0.000	0.000	0.000	0.000
226	A	224	ILE	0	-0.028	-0.016	25.628	0.013	0.013	0.000	0.000	0.000	0.000
227	A	225	ILE	0	-0.046	-0.029	24.950	0.031	0.031	0.000	0.000	0.000	0.000
228	A	226	GLU	-1	-0.836	-0.891	24.287	0.296	0.296	0.000	0.000	0.000	0.000
229	A	227	HIS	0	-0.004	0.001	24.138	0.041	0.041	0.000	0.000	0.000	0.000
230	A	228	PRO	0	0.016	0.000	21.478	0.037	0.037	0.000	0.000	0.000	0.000
231	A	229	MET	0	-0.060	-0.017	18.422	0.093	0.093	0.000	0.000	0.000	0.000
232	A	230	MET	0	-0.039	-0.006	19.969	0.003	0.003	0.000	0.000	0.000	0.000
233	A	231	LEU	0	-0.029	-0.016	13.246	0.033	0.033	0.000	0.000	0.000	0.000
234	A	232	ARG	1	0.866	0.897	17.579	-0.468	-0.468	0.000	0.000	0.000	0.000
235	A	233	VAL	0	0.023	0.024	19.787	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	234	VAL	0	-0.033	-0.023	20.348	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	235	ALA	0	0.063	0.026	23.632	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	236	LEU	0	-0.076	-0.031	26.523	0.000	0.000	0.000	0.000	0.000	0.000
239	A	237	SER	0	0.024	0.004	28.591	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	238	GLY	0	0.019	0.004	31.573	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	239	GLY	0	-0.054	-0.031	33.388	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	240	TYR	0	-0.014	-0.006	34.663	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	241	SER	0	0.021	0.013	35.158	0.004	0.004	0.000	0.000	0.000	0.000
244	A	242	ARG	1	0.807	0.892	31.832	-0.108	-0.108	0.000	0.000	0.000	0.000
245	A	243	GLU	-1	-0.905	-0.944	34.392	0.108	0.108	0.000	0.000	0.000	0.000
246	A	244	GLN	0	0.001	-0.001	36.840	0.007	0.007	0.000	0.000	0.000	0.000
247	A	245	ALA	0	-0.039	-0.027	32.190	0.005	0.005	0.000	0.000	0.000	0.000
248	A	246	ASN	0	0.068	0.013	31.237	0.019	0.019	0.000	0.000	0.000	0.000
249	A	247	GLU	-1	-0.818	-0.866	33.471	0.133	0.133	0.000	0.000	0.000	0.000
250	A	248	LEU	0	0.017	0.005	35.299	0.005	0.005	0.000	0.000	0.000	0.000
251	A	249	LEU	0	-0.053	-0.021	27.805	0.006	0.006	0.000	0.000	0.000	0.000
252	A	250	SER	0	-0.013	-0.027	31.726	0.011	0.011	0.000	0.000	0.000	0.000
253	A	251	ARG	1	0.729	0.865	33.405	-0.129	-0.129	0.000	0.000	0.000	0.000
254	A	252	ASN	0	-0.071	-0.046	31.126	0.005	0.005	0.000	0.000	0.000	0.000
255	A	253	HIS	0	0.004	-0.011	29.288	0.019	0.019	0.000	0.000	0.000	0.000
256	A	254	GLY	0	0.014	0.007	26.169	0.009	0.009	0.000	0.000	0.000	0.000
257	A	255	VAL	0	-0.054	-0.010	24.665	0.028	0.028	0.000	0.000	0.000	0.000
258	A	256	ILE	0	-0.007	0.006	19.881	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	257	ALA	0	0.048	0.016	24.564	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	258	SER	0	0.027	0.009	21.708	0.016	0.016	0.000	0.000	0.000	0.000
261	A	259	PHE	0	0.003	0.001	23.904	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	260	SER	0	0.030	0.011	25.472	0.000	0.000	0.000	0.000	0.000	0.000
263	A	261	ARG	1	0.938	0.954	27.521	-0.105	-0.105	0.000	0.000	0.000	0.000
264	A	262	ALA	0	0.077	0.049	30.767	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	263	LEU	0	0.009	0.008	24.825	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	264	VAL	0	-0.005	0.007	29.258	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	265	GLU	-1	-0.858	-0.925	31.259	0.098	0.098	0.000	0.000	0.000	0.000
268	A	266	GLY	0	0.031	0.012	34.915	0.003	0.003	0.000	0.000	0.000	0.000
269	A	267	LEU	0	-0.021	-0.002	30.911	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	268	SER	0	-0.019	-0.031	35.091	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	269	ALA	0	-0.008	-0.019	35.422	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	270	ARG	1	0.897	0.941	36.434	-0.033	-0.033	0.000	0.000	0.000	0.000
273	A	271	GLN	0	0.022	0.036	35.600	0.000	0.000	0.000	0.000	0.000	0.000
274	A	272	THR	0	0.033	0.010	37.746	0.000	0.000	0.000	0.000	0.000	0.000
275	A	273	ASP	-1	-0.780	-0.897	33.265	0.047	0.047	0.000	0.000	0.000	0.000
276	A	274	ALA	0	-0.030	-0.004	33.812	0.005	0.005	0.000	0.000	0.000	0.000
277	A	275	GLU	-1	-0.856	-0.918	35.438	0.060	0.060	0.000	0.000	0.000	0.000
278	A	276	PHE	0	0.013	0.002	28.993	0.006	0.006	0.000	0.000	0.000	0.000
279	A	277	ASN	0	0.032	0.021	30.241	0.011	0.011	0.000	0.000	0.000	0.000
280	A	278	ALA	0	0.031	0.026	31.395	0.008	0.008	0.000	0.000	0.000	0.000
281	A	279	MET	0	-0.022	-0.009	33.786	0.004	0.004	0.000	0.000	0.000	0.000
282	A	280	LEU	0	-0.002	0.009	26.797	0.007	0.007	0.000	0.000	0.000	0.000
283	A	281	GLU	-1	-0.940	-0.980	28.494	0.121	0.121	0.000	0.000	0.000	0.000
284	A	282	ALA	0	-0.039	-0.005	30.109	0.009	0.009	0.000	0.000	0.000	0.000
285	A	283	SER	0	-0.035	-0.028	30.503	0.008	0.008	0.000	0.000	0.000	0.000
286	A	284	ILE	0	-0.001	-0.017	24.919	0.011	0.011	0.000	0.000	0.000	0.000
287	A	285	GLU	-1	-0.814	-0.888	27.886	0.175	0.175	0.000	0.000	0.000	0.000
288	A	286	ASP	-1	-0.837	-0.919	30.041	0.127	0.127	0.000	0.000	0.000	0.000
289	A	287	VAL	0	-0.024	-0.019	26.614	0.005	0.005	0.000	0.000	0.000	0.000
290	A	288	TYR	0	-0.062	-0.009	23.060	0.010	0.010	0.000	0.000	0.000	0.000
291	A	289	GLN	0	-0.017	-0.022	27.263	0.014	0.014	0.000	0.000	0.000	0.000
292	A	290	ALA	0	0.032	0.037	30.236	0.002	0.002	0.000	0.000	0.000	0.000
293	A	291	SER	0	-0.004	-0.022	25.090	0.009	0.009	0.000	0.000	0.000	0.000
294	A	292	ILE	0	-0.066	-0.016	25.175	0.020	0.020	0.000	0.000	0.000	0.000
295	A	293	LYS	1	0.839	0.941	27.362	-0.168	-0.168	0.000	0.000	0.000	0.000

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