FMO DATABASE

FMODB ID: 2J3MR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4438274.027523
FMO2-HF: Nuclear repulsion	4320299.868169
FMO2-HF: Total energy	-117974.159354
FMO2-MP2: Total energy	-118312.700356

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.
-32.562	-30.624	10.167	-5.419	-6.686	0.037

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 : 0.063 / q_NPA : 0.014

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	0.067	0.050	3.396	-3.591	-0.411	0.052	-1.542	-1.691	0.004
4	A	2	ASN	0	0.064	0.025	2.070	-0.404	-0.264	2.743	-1.010	-1.873	-0.003
5	A	3	LYS	1	0.949	0.980	1.873	-28.197	-29.579	7.372	-2.867	-3.122	0.036
6	A	4	GLU	-1	-0.886	-0.948	6.093	0.430	0.430	0.000	0.000	0.000	0.000
7	A	5	GLN	0	-0.047	-0.030	5.685	-0.265	-0.265	0.000	0.000	0.000	0.000
8	A	6	LEU	0	-0.029	-0.009	7.573	-0.132	-0.132	0.000	0.000	0.000	0.000
9	A	7	GLN	0	0.029	0.004	9.368	-0.128	-0.128	0.000	0.000	0.000	0.000
10	A	8	GLN	0	-0.074	-0.029	11.235	-0.114	-0.114	0.000	0.000	0.000	0.000
11	A	9	MET	0	-0.001	-0.006	12.088	-0.098	-0.098	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.915	0.961	11.974	-1.223	-1.223	0.000	0.000	0.000	0.000
13	A	11	GLN	0	-0.018	-0.005	15.313	0.014	0.014	0.000	0.000	0.000	0.000
14	A	12	ALA	0	-0.024	0.005	16.135	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	13	PRO	0	0.036	0.035	17.886	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	14	GLY	0	0.049	0.004	20.751	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	15	PHE	0	-0.032	-0.015	21.265	0.010	0.010	0.000	0.000	0.000	0.000
18	A	16	VAL	0	0.006	0.011	17.622	0.005	0.005	0.000	0.000	0.000	0.000
19	A	17	GLY	0	0.048	0.032	20.071	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	18	ALA	0	-0.045	-0.025	20.643	0.005	0.005	0.000	0.000	0.000	0.000
21	A	19	LEU	0	0.014	-0.019	21.504	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	20	ASP	-1	-0.841	-0.921	21.266	0.114	0.114	0.000	0.000	0.000	0.000
23	A	21	GLN	0	-0.052	-0.018	23.073	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	22	SER	0	0.077	0.025	26.578	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	23	GLY	0	0.094	0.033	27.618	0.000	0.000	0.000	0.000	0.000	0.000
26	A	24	GLY	0	0.020	0.011	30.502	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	25	SER	0	-0.073	-0.044	30.029	0.003	0.003	0.000	0.000	0.000	0.000
28	A	26	THR	0	-0.020	-0.007	29.206	0.002	0.002	0.000	0.000	0.000	0.000
29	A	27	PRO	0	0.082	0.047	31.861	0.001	0.001	0.000	0.000	0.000	0.000
30	A	28	LYS	1	0.924	0.963	34.518	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	29	ALA	0	-0.021	-0.017	31.049	0.002	0.002	0.000	0.000	0.000	0.000
32	A	30	LEU	0	0.051	0.036	32.675	0.002	0.002	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.916	0.960	34.705	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	32	ALA	0	-0.067	-0.031	35.064	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	33	TYR	0	0.061	0.060	33.047	0.002	0.002	0.000	0.000	0.000	0.000
36	A	34	GLY	0	-0.002	-0.014	35.793	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	35	ILE	0	-0.061	-0.033	34.947	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	36	GLN	0	0.030	0.022	38.508	0.004	0.004	0.000	0.000	0.000	0.000
39	A	37	PRO	0	0.001	-0.013	39.909	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	38	ASP	-1	-0.887	-0.961	40.952	0.016	0.016	0.000	0.000	0.000	0.000
41	A	39	ALA	0	-0.086	-0.029	40.387	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	40	TYR	0	0.008	0.010	36.997	0.000	0.000	0.000	0.000	0.000	0.000
43	A	41	GLN	0	-0.023	-0.020	40.084	0.004	0.004	0.000	0.000	0.000	0.000
44	A	42	SER	0	-0.004	0.008	37.832	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	43	GLU	-1	-0.846	-0.942	32.060	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.944	-0.976	32.457	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	45	GLU	-1	-0.774	-0.882	32.768	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	46	MET	0	-0.023	-0.001	32.478	0.004	0.004	0.000	0.000	0.000	0.000
49	A	47	PHE	0	-0.075	-0.063	27.853	0.008	0.008	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.853	-0.908	29.057	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	49	LEU	0	-0.014	0.005	30.335	0.004	0.004	0.000	0.000	0.000	0.000
52	A	50	ILE	0	-0.081	-0.048	27.877	0.006	0.006	0.000	0.000	0.000	0.000
53	A	51	HIS	0	0.001	-0.009	22.343	0.014	0.014	0.000	0.000	0.000	0.000
54	A	52	GLN	0	0.009	0.005	26.666	0.002	0.002	0.000	0.000	0.000	0.000
55	A	53	MET	0	-0.025	0.008	28.554	0.003	0.003	0.000	0.000	0.000	0.000
56	A	54	ARG	1	0.887	0.924	23.625	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	55	THR	0	0.032	0.017	24.201	0.007	0.007	0.000	0.000	0.000	0.000
58	A	56	ARG	1	0.790	0.911	25.270	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	57	MET	0	-0.040	-0.020	25.216	0.002	0.002	0.000	0.000	0.000	0.000
60	A	58	ILE	0	-0.027	-0.015	19.817	0.007	0.007	0.000	0.000	0.000	0.000
61	A	59	THR	0	-0.035	-0.045	22.315	0.008	0.008	0.000	0.000	0.000	0.000
62	A	60	SER	0	-0.006	-0.003	24.389	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	61	PRO	0	0.012	-0.011	25.075	0.011	0.011	0.000	0.000	0.000	0.000
64	A	62	ALA	0	0.068	0.047	25.869	0.010	0.010	0.000	0.000	0.000	0.000
65	A	63	PHE	0	-0.035	-0.033	20.780	0.018	0.018	0.000	0.000	0.000	0.000
66	A	64	ALA	0	-0.052	-0.020	20.985	0.016	0.016	0.000	0.000	0.000	0.000
67	A	65	THR	0	0.006	-0.008	22.206	0.009	0.009	0.000	0.000	0.000	0.000
68	A	66	GLY	0	-0.011	0.007	19.206	0.004	0.004	0.000	0.000	0.000	0.000
69	A	67	LYS	1	0.870	0.924	20.258	-0.115	-0.115	0.000	0.000	0.000	0.000
70	A	68	ILE	0	0.011	0.019	18.908	0.011	0.011	0.000	0.000	0.000	0.000
71	A	69	ILE	0	0.015	0.010	15.964	0.013	0.013	0.000	0.000	0.000	0.000
72	A	70	GLY	0	0.043	0.004	14.811	0.054	0.054	0.000	0.000	0.000	0.000
73	A	71	VAL	0	0.013	0.010	15.506	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	72	ILE	0	-0.030	-0.002	16.099	0.005	0.005	0.000	0.000	0.000	0.000
75	A	73	LEU	0	0.001	-0.006	15.897	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	74	PHE	0	0.059	0.024	19.093	0.001	0.001	0.000	0.000	0.000	0.000
77	A	75	GLU	-1	-0.769	-0.882	19.617	0.004	0.004	0.000	0.000	0.000	0.000
78	A	76	ARG	1	0.893	0.943	20.489	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	77	THR	0	0.013	0.005	19.973	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	78	MET	0	-0.042	0.019	15.248	0.002	0.002	0.000	0.000	0.000	0.000
81	A	79	ARG	1	0.723	0.822	17.505	0.030	0.030	0.000	0.000	0.000	0.000
82	A	80	GLY	0	0.026	0.032	19.963	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	81	LYS	1	0.890	0.933	19.457	0.123	0.123	0.000	0.000	0.000	0.000
84	A	82	ILE	0	0.020	0.008	19.955	0.010	0.010	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.872	-0.948	20.810	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	84	GLY	0	-0.028	-0.006	22.270	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	85	MET	0	-0.043	-0.006	14.496	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	86	PRO	0	0.029	0.005	14.978	0.023	0.023	0.000	0.000	0.000	0.000
89	A	87	THR	0	0.027	0.004	15.887	0.020	0.020	0.000	0.000	0.000	0.000
90	A	88	ALA	0	0.022	0.009	12.002	0.026	0.026	0.000	0.000	0.000	0.000
91	A	89	ASP	-1	-0.776	-0.865	10.659	0.038	0.038	0.000	0.000	0.000	0.000
92	A	90	PHE	0	-0.030	-0.013	12.732	0.038	0.038	0.000	0.000	0.000	0.000
93	A	91	LEU	0	-0.012	-0.013	14.187	0.016	0.016	0.000	0.000	0.000	0.000
94	A	92	TRP	0	0.038	0.009	7.831	0.009	0.009	0.000	0.000	0.000	0.000
95	A	93	GLU	-1	-0.886	-0.976	11.134	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	94	LYS	1	0.842	0.940	13.077	0.015	0.015	0.000	0.000	0.000	0.000
97	A	95	ARG	1	0.859	0.939	15.612	-0.091	-0.091	0.000	0.000	0.000	0.000
98	A	96	HIS	1	0.879	0.976	11.375	-0.482	-0.482	0.000	0.000	0.000	0.000
99	A	97	ILE	0	0.025	0.032	14.309	0.039	0.039	0.000	0.000	0.000	0.000
100	A	98	VAL	0	-0.015	-0.013	9.684	0.009	0.009	0.000	0.000	0.000	0.000
101	A	99	PRO	0	-0.023	0.010	9.912	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	100	PHE	0	0.024	-0.009	11.650	0.023	0.023	0.000	0.000	0.000	0.000
103	A	101	LEU	0	-0.006	0.004	14.212	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	102	LYS	1	0.789	0.889	16.540	-0.078	-0.078	0.000	0.000	0.000	0.000
105	A	103	VAL	0	-0.001	-0.019	17.127	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	104	ASP	-1	-0.762	-0.854	20.290	0.101	0.101	0.000	0.000	0.000	0.000
107	A	105	LYS	1	0.863	0.919	22.964	-0.042	-0.042	0.000	0.000	0.000	0.000
108	A	106	GLY	0	-0.027	-0.007	26.949	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	107	LEU	0	-0.032	-0.005	29.432	0.005	0.005	0.000	0.000	0.000	0.000
110	A	108	GLN	0	-0.015	-0.017	32.056	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	109	ASP	-1	-0.896	-0.955	34.825	0.058	0.058	0.000	0.000	0.000	0.000
112	A	110	GLU	-1	-0.902	-0.951	37.909	0.082	0.082	0.000	0.000	0.000	0.000
113	A	111	ALA	0	0.016	0.004	38.688	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	112	ASN	0	-0.029	-0.017	38.885	0.001	0.001	0.000	0.000	0.000	0.000
115	A	113	GLY	0	0.025	0.007	39.670	0.005	0.005	0.000	0.000	0.000	0.000
116	A	114	VAL	0	-0.005	0.008	34.775	0.005	0.005	0.000	0.000	0.000	0.000
117	A	115	GLN	0	-0.039	-0.017	34.217	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	116	LEU	0	0.073	0.047	31.383	0.006	0.006	0.000	0.000	0.000	0.000
119	A	117	MET	0	-0.012	-0.008	24.109	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	118	LYS	1	0.889	0.948	29.280	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	119	PRO	0	0.037	0.020	28.180	0.004	0.004	0.000	0.000	0.000	0.000
122	A	120	PHE	0	0.017	0.003	21.446	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	121	PRO	0	0.039	0.010	24.683	0.004	0.004	0.000	0.000	0.000	0.000
124	A	122	GLU	-1	-0.826	-0.895	23.283	-0.032	-0.032	0.000	0.000	0.000	0.000
125	A	123	LEU	0	0.037	0.022	18.782	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	124	GLY	0	0.043	0.011	17.971	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	125	LYS	1	0.839	0.904	17.138	0.030	0.030	0.000	0.000	0.000	0.000
128	A	126	LEU	0	-0.018	-0.013	17.486	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	127	CYS	0	-0.032	-0.008	14.183	0.005	0.005	0.000	0.000	0.000	0.000
130	A	128	GLU	-1	-0.820	-0.890	12.800	-0.168	-0.168	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.807	-0.865	12.819	-0.149	-0.149	0.000	0.000	0.000	0.000
132	A	130	ALA	0	-0.018	-0.027	12.977	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.040	0.026	7.400	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	132	GLY	0	-0.013	0.002	8.557	-0.122	-0.122	0.000	0.000	0.000	0.000
135	A	133	TYR	0	-0.078	-0.048	10.888	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	134	HIS	1	0.776	0.859	6.752	0.352	0.352	0.000	0.000	0.000	0.000
137	A	135	VAL	0	-0.049	-0.019	7.839	0.171	0.171	0.000	0.000	0.000	0.000
138	A	136	PHE	0	0.016	0.015	6.508	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	137	GLY	0	0.056	0.016	8.656	0.064	0.064	0.000	0.000	0.000	0.000
140	A	138	THR	0	-0.036	-0.018	11.989	-0.049	-0.049	0.000	0.000	0.000	0.000
141	A	139	LYS	1	0.819	0.915	15.542	-0.122	-0.122	0.000	0.000	0.000	0.000
142	A	140	MET	0	-0.051	-0.017	19.115	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	141	ARG	1	0.802	0.896	22.326	-0.107	-0.107	0.000	0.000	0.000	0.000
144	A	142	SER	0	0.027	0.010	25.886	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	143	VAL	0	-0.043	-0.016	28.901	0.005	0.005	0.000	0.000	0.000	0.000
146	A	144	ILE	0	0.029	0.017	31.975	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	145	LYS	1	0.856	0.908	34.831	-0.081	-0.081	0.000	0.000	0.000	0.000
148	A	146	GLN	0	0.013	0.003	38.328	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	147	ALA	0	0.034	0.038	38.840	0.006	0.006	0.000	0.000	0.000	0.000
150	A	148	ASN	0	-0.013	-0.008	39.469	0.000	0.000	0.000	0.000	0.000	0.000
151	A	149	GLU	-1	-0.814	-0.918	38.451	0.125	0.125	0.000	0.000	0.000	0.000
152	A	150	GLN	0	-0.028	0.000	37.552	0.004	0.004	0.000	0.000	0.000	0.000
153	A	151	GLY	0	0.086	0.032	36.740	0.004	0.004	0.000	0.000	0.000	0.000
154	A	152	ILE	0	-0.018	-0.020	33.314	0.005	0.005	0.000	0.000	0.000	0.000
155	A	153	ARG	1	0.859	0.914	32.792	-0.127	-0.127	0.000	0.000	0.000	0.000
156	A	154	ASP	-1	-0.907	-0.952	32.247	0.124	0.124	0.000	0.000	0.000	0.000
157	A	155	ILE	0	-0.061	-0.025	29.580	0.007	0.007	0.000	0.000	0.000	0.000
158	A	156	VAL	0	0.006	0.002	27.657	0.010	0.010	0.000	0.000	0.000	0.000
159	A	157	GLU	-1	-0.813	-0.885	27.058	0.213	0.213	0.000	0.000	0.000	0.000
160	A	158	GLN	0	0.024	0.009	26.984	0.009	0.009	0.000	0.000	0.000	0.000
161	A	159	GLN	0	-0.028	-0.041	23.637	0.019	0.019	0.000	0.000	0.000	0.000
162	A	160	PHE	0	0.075	0.013	21.791	0.014	0.014	0.000	0.000	0.000	0.000
163	A	161	GLN	0	-0.127	-0.056	22.197	0.015	0.015	0.000	0.000	0.000	0.000
164	A	162	TRP	0	0.049	0.011	21.494	0.001	0.001	0.000	0.000	0.000	0.000
165	A	163	GLY	0	-0.007	0.000	18.681	0.004	0.004	0.000	0.000	0.000	0.000
166	A	164	LYS	1	0.970	0.982	17.492	-0.224	-0.224	0.000	0.000	0.000	0.000
167	A	165	GLU	-1	-0.948	-0.966	17.636	0.174	0.174	0.000	0.000	0.000	0.000
168	A	166	ILE	0	-0.079	-0.054	14.296	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	167	LEU	0	0.060	0.029	12.779	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	168	SER	0	-0.041	0.003	12.477	0.073	0.073	0.000	0.000	0.000	0.000
171	A	169	HIS	1	0.758	0.860	12.417	-0.101	-0.101	0.000	0.000	0.000	0.000
172	A	170	GLY	0	-0.007	-0.001	8.701	-0.114	-0.114	0.000	0.000	0.000	0.000
173	A	171	LEU	0	-0.079	-0.025	7.999	-0.046	-0.046	0.000	0.000	0.000	0.000
174	A	172	VAL	0	0.037	0.003	9.930	0.059	0.059	0.000	0.000	0.000	0.000
175	A	173	PRO	0	-0.020	0.019	12.325	-0.058	-0.058	0.000	0.000	0.000	0.000
176	A	174	ILE	0	-0.033	-0.024	15.933	0.025	0.025	0.000	0.000	0.000	0.000
177	A	175	LEU	0	0.019	0.010	18.464	-0.033	-0.033	0.000	0.000	0.000	0.000
178	A	176	GLU	-1	-0.804	-0.933	21.826	0.166	0.166	0.000	0.000	0.000	0.000
179	A	177	PRO	0	0.009	0.009	24.732	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.802	-0.882	28.169	0.124	0.124	0.000	0.000	0.000	0.000
181	A	179	VAL	0	0.015	0.016	30.307	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	180	ASP	-1	-0.868	-0.927	33.791	0.092	0.092	0.000	0.000	0.000	0.000
183	A	181	ILE	0	0.015	-0.007	35.196	0.001	0.001	0.000	0.000	0.000	0.000
184	A	182	HIS	0	-0.044	-0.020	37.572	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	183	CYS	0	-0.113	-0.032	38.669	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	184	PRO	0	0.016	0.003	40.748	0.001	0.001	0.000	0.000	0.000	0.000
187	A	185	GLU	-1	-0.941	-0.973	42.707	0.089	0.089	0.000	0.000	0.000	0.000
188	A	186	LYS	1	0.801	0.885	35.488	-0.125	-0.125	0.000	0.000	0.000	0.000
189	A	187	ALA	0	0.059	0.027	38.125	0.006	0.006	0.000	0.000	0.000	0.000
190	A	188	LYS	1	0.884	0.941	38.761	-0.108	-0.108	0.000	0.000	0.000	0.000
191	A	189	ALA	0	0.067	0.008	37.075	0.005	0.005	0.000	0.000	0.000	0.000
192	A	190	GLU	-1	-0.763	-0.869	34.008	0.149	0.149	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.809	-0.878	34.407	0.137	0.137	0.000	0.000	0.000	0.000
194	A	192	ILE	0	-0.032	-0.012	35.827	0.007	0.007	0.000	0.000	0.000	0.000
195	A	193	LEU	0	0.004	0.006	29.522	0.008	0.008	0.000	0.000	0.000	0.000
196	A	194	LYS	1	0.797	0.879	30.923	-0.178	-0.178	0.000	0.000	0.000	0.000
197	A	195	ARG	1	0.813	0.882	31.082	-0.127	-0.127	0.000	0.000	0.000	0.000
198	A	196	GLU	-1	-0.816	-0.895	31.415	0.167	0.167	0.000	0.000	0.000	0.000
199	A	197	LEU	0	-0.041	-0.027	26.008	0.013	0.013	0.000	0.000	0.000	0.000
200	A	198	LEU	0	0.013	0.004	27.133	0.020	0.020	0.000	0.000	0.000	0.000
201	A	199	ALA	0	0.039	0.037	28.215	0.014	0.014	0.000	0.000	0.000	0.000
202	A	200	GLN	0	-0.034	-0.031	25.710	0.020	0.020	0.000	0.000	0.000	0.000
203	A	201	LEU	0	-0.029	-0.016	22.296	0.019	0.019	0.000	0.000	0.000	0.000
204	A	202	ASP	-1	-0.867	-0.922	23.932	0.316	0.316	0.000	0.000	0.000	0.000
205	A	203	LYS	1	0.788	0.901	25.549	-0.244	-0.244	0.000	0.000	0.000	0.000
206	A	204	MET	0	-0.084	-0.016	18.920	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	205	THR	0	0.025	0.005	17.827	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	206	GLU	-1	-0.978	-0.997	12.969	0.938	0.938	0.000	0.000	0.000	0.000
209	A	207	PRO	0	-0.009	-0.016	14.285	-0.063	-0.063	0.000	0.000	0.000	0.000
210	A	208	VAL	0	-0.013	0.017	15.572	0.014	0.014	0.000	0.000	0.000	0.000
211	A	209	MET	0	-0.022	0.001	15.313	0.028	0.028	0.000	0.000	0.000	0.000
212	A	210	LEU	0	0.022	0.020	18.450	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	211	LYS	1	0.818	0.931	22.031	-0.178	-0.178	0.000	0.000	0.000	0.000
214	A	212	ILE	0	0.007	-0.007	23.803	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	213	THR	0	0.005	-0.032	27.528	0.001	0.001	0.000	0.000	0.000	0.000
216	A	214	ILE	0	0.042	0.023	30.551	0.007	0.007	0.000	0.000	0.000	0.000
217	A	215	PRO	0	-0.018	0.009	31.500	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	216	THR	0	-0.041	-0.022	34.404	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	217	VAL	0	-0.038	-0.012	37.471	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	218	ASP	-1	-0.814	-0.922	35.823	0.144	0.144	0.000	0.000	0.000	0.000
221	A	219	ASN	0	-0.019	-0.024	32.786	0.010	0.010	0.000	0.000	0.000	0.000
222	A	220	PHE	0	-0.013	0.005	33.464	0.008	0.008	0.000	0.000	0.000	0.000
223	A	221	TYR	0	0.022	-0.007	28.582	0.004	0.004	0.000	0.000	0.000	0.000
224	A	222	LYS	1	0.855	0.929	28.657	-0.214	-0.214	0.000	0.000	0.000	0.000
225	A	223	GLU	-1	-0.791	-0.898	28.578	0.221	0.221	0.000	0.000	0.000	0.000
226	A	224	ILE	0	-0.017	-0.012	24.960	0.015	0.015	0.000	0.000	0.000	0.000
227	A	225	ILE	0	-0.048	-0.020	24.196	0.028	0.028	0.000	0.000	0.000	0.000
228	A	226	GLU	-1	-0.847	-0.911	23.782	0.289	0.289	0.000	0.000	0.000	0.000
229	A	227	HIS	0	-0.008	0.000	23.996	0.041	0.041	0.000	0.000	0.000	0.000
230	A	228	PRO	0	0.023	0.011	21.175	0.028	0.028	0.000	0.000	0.000	0.000
231	A	229	MET	0	-0.072	-0.023	18.099	0.088	0.088	0.000	0.000	0.000	0.000
232	A	230	MET	0	-0.034	-0.006	19.770	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	231	LEU	0	-0.049	-0.032	13.034	0.033	0.033	0.000	0.000	0.000	0.000
234	A	232	ARG	1	0.869	0.891	17.417	-0.442	-0.442	0.000	0.000	0.000	0.000
235	A	233	VAL	0	0.018	0.017	19.399	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	234	VAL	0	-0.023	-0.016	19.869	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	235	ALA	0	0.051	0.023	23.042	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	236	LEU	0	-0.066	-0.020	26.392	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	237	SER	0	-0.010	-0.008	27.879	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	238	GLY	0	0.016	-0.003	31.101	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	239	GLY	0	-0.031	-0.019	32.802	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	240	TYR	0	-0.007	0.006	34.164	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	241	SER	0	0.036	0.013	35.178	0.003	0.003	0.000	0.000	0.000	0.000
244	A	242	ARG	1	0.891	0.943	31.949	-0.086	-0.086	0.000	0.000	0.000	0.000
245	A	243	GLU	-1	-0.950	-0.975	34.213	0.094	0.094	0.000	0.000	0.000	0.000
246	A	244	GLN	0	0.048	0.026	36.969	0.006	0.006	0.000	0.000	0.000	0.000
247	A	245	ALA	0	-0.037	-0.022	31.961	0.006	0.006	0.000	0.000	0.000	0.000
248	A	246	ASN	0	0.078	0.020	31.185	0.016	0.016	0.000	0.000	0.000	0.000
249	A	247	GLU	-1	-0.814	-0.865	33.145	0.121	0.121	0.000	0.000	0.000	0.000
250	A	248	LEU	0	0.009	-0.003	34.894	0.004	0.004	0.000	0.000	0.000	0.000
251	A	249	LEU	0	-0.052	-0.024	27.583	0.006	0.006	0.000	0.000	0.000	0.000
252	A	250	SER	0	-0.023	-0.026	31.349	0.011	0.011	0.000	0.000	0.000	0.000
253	A	251	ARG	1	0.765	0.889	33.134	-0.115	-0.115	0.000	0.000	0.000	0.000
254	A	252	ASN	0	-0.064	-0.038	30.517	0.005	0.005	0.000	0.000	0.000	0.000
255	A	253	HIS	0	0.000	-0.010	29.011	0.016	0.016	0.000	0.000	0.000	0.000
256	A	254	GLY	0	-0.003	-0.008	25.924	0.008	0.008	0.000	0.000	0.000	0.000
257	A	255	VAL	0	-0.063	-0.010	24.521	0.024	0.024	0.000	0.000	0.000	0.000
258	A	256	ILE	0	-0.001	0.013	19.683	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	257	ALA	0	0.050	0.014	24.385	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	258	SER	0	0.026	0.003	21.575	0.014	0.014	0.000	0.000	0.000	0.000
261	A	259	PHE	0	-0.002	-0.005	23.784	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	260	SER	0	0.038	0.014	25.488	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	261	ARG	1	0.934	0.944	27.272	-0.083	-0.083	0.000	0.000	0.000	0.000
264	A	262	ALA	0	0.069	0.044	30.653	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	263	LEU	0	0.013	0.017	25.052	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	264	VAL	0	0.003	0.005	29.316	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	265	GLU	-1	-0.863	-0.927	31.063	0.078	0.078	0.000	0.000	0.000	0.000
268	A	266	GLY	0	0.005	-0.008	34.731	0.003	0.003	0.000	0.000	0.000	0.000
269	A	267	LEU	0	-0.024	0.000	30.726	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	268	SER	0	-0.024	-0.031	34.828	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	269	ALA	0	0.014	-0.008	35.658	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	270	ARG	1	0.894	0.944	36.686	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	271	GLN	0	0.042	0.040	35.708	0.001	0.001	0.000	0.000	0.000	0.000
274	A	272	THR	0	0.012	-0.005	37.820	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	273	ASP	-1	-0.770	-0.892	33.985	0.021	0.021	0.000	0.000	0.000	0.000
276	A	274	ALA	0	-0.046	-0.020	34.329	0.005	0.005	0.000	0.000	0.000	0.000
277	A	275	GLU	-1	-0.853	-0.920	35.905	0.042	0.042	0.000	0.000	0.000	0.000
278	A	276	PHE	0	0.011	0.001	29.213	0.006	0.006	0.000	0.000	0.000	0.000
279	A	277	ASN	0	0.041	0.023	30.689	0.009	0.009	0.000	0.000	0.000	0.000
280	A	278	ALA	0	0.046	0.042	31.612	0.008	0.008	0.000	0.000	0.000	0.000
281	A	279	MET	0	-0.012	-0.006	33.758	0.005	0.005	0.000	0.000	0.000	0.000
282	A	280	LEU	0	-0.020	-0.005	27.016	0.007	0.007	0.000	0.000	0.000	0.000
283	A	281	GLU	-1	-0.938	-0.982	28.871	0.088	0.088	0.000	0.000	0.000	0.000
284	A	282	ALA	0	-0.042	-0.014	30.286	0.010	0.010	0.000	0.000	0.000	0.000
285	A	283	SER	0	-0.023	-0.005	30.669	0.008	0.008	0.000	0.000	0.000	0.000
286	A	284	ILE	0	0.016	-0.003	25.242	0.011	0.011	0.000	0.000	0.000	0.000
287	A	285	GLU	-1	-0.819	-0.887	28.017	0.150	0.150	0.000	0.000	0.000	0.000
288	A	286	ASP	-1	-0.915	-0.959	29.830	0.111	0.111	0.000	0.000	0.000	0.000
289	A	287	VAL	0	-0.042	-0.029	26.516	0.006	0.006	0.000	0.000	0.000	0.000
290	A	288	TYR	0	-0.036	0.011	23.084	0.013	0.013	0.000	0.000	0.000	0.000
291	A	289	GLN	0	0.003	-0.007	27.117	0.019	0.019	0.000	0.000	0.000	0.000
292	A	290	ALA	0	0.034	0.031	30.133	0.005	0.005	0.000	0.000	0.000	0.000
293	A	291	SER	0	-0.019	-0.027	24.884	0.010	0.010	0.000	0.000	0.000	0.000
294	A	292	ILE	0	-0.080	-0.034	24.813	0.016	0.016	0.000	0.000	0.000	0.000
295	A	293	LYS	1	0.855	0.950	27.045	-0.148	-0.148	0.000	0.000	0.000	0.000

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