FMO DATABASE

FMODB ID: 1N4QZ

Calculation Name: 2IM9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IM9

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZY11

Base Structure: X-ray

Registration Date: 2023-09-21

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	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4732564.150208
FMO2-HF: Nuclear repulsion	4611392.384135
FMO2-HF: Total energy	-121171.766074
FMO2-MP2: Total energy	-121531.537782

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:49:ASN)

Summations of interaction energy for fragment #1(A:49: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.
-23.289	-16.766	6.439	-5.124	-7.838	0.025

Interaction energy analysis for fragmet #1(A:49:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.006

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	51	ALA	0	0.021	0.017	2.763	-5.481	-2.163	0.639	-1.637	-2.320	0.011
4	A	52	ALA	0	0.065	0.037	2.175	-9.444	-8.200	4.592	-2.160	-3.676	0.023
5	A	53	ILE	0	-0.013	-0.006	3.440	-3.035	-2.078	0.045	-0.334	-0.668	0.001
6	A	54	GLU	-1	-0.750	-0.847	5.847	1.722	1.722	0.000	0.000	0.000	0.000
7	A	55	GLU	-1	-0.945	-0.963	6.099	1.193	1.193	0.000	0.000	0.000	0.000
8	A	56	GLN	0	0.013	0.005	8.167	-0.330	-0.330	0.000	0.000	0.000	0.000
9	A	57	ALA	0	-0.002	-0.004	9.885	-0.226	-0.226	0.000	0.000	0.000	0.000
10	A	58	ASN	0	0.062	0.043	10.770	-0.234	-0.234	0.000	0.000	0.000	0.000
11	A	59	SER	0	0.013	0.016	12.872	-0.162	-0.162	0.000	0.000	0.000	0.000
12	A	60	SER	0	-0.022	-0.026	13.487	-0.106	-0.106	0.000	0.000	0.000	0.000
13	A	61	ILE	0	0.025	0.016	15.178	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	62	ARG	1	0.810	0.880	17.295	-0.467	-0.467	0.000	0.000	0.000	0.000
15	A	63	LYS	1	0.927	0.957	16.446	-0.203	-0.203	0.000	0.000	0.000	0.000
16	A	64	LEU	0	0.021	0.020	20.142	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	65	TYR	0	-0.003	-0.022	20.837	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	66	HIS	0	-0.004	0.013	22.998	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	67	THR	0	0.011	0.012	24.522	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	68	LEU	0	-0.014	-0.013	24.981	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	69	ASN	0	-0.055	-0.055	26.469	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	70	THR	0	-0.043	0.001	29.554	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	71	MET	0	-0.040	-0.018	29.357	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	72	PRO	0	0.009	0.012	31.191	0.004	0.004	0.000	0.000	0.000	0.000
25	A	73	ASN	0	-0.056	-0.046	32.536	0.008	0.008	0.000	0.000	0.000	0.000
26	A	74	THR	0	0.016	0.030	33.263	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	75	SER	0	0.013	-0.029	34.731	0.012	0.012	0.000	0.000	0.000	0.000
28	A	76	MET	0	0.039	0.016	30.393	0.011	0.011	0.000	0.000	0.000	0.000
29	A	77	ALA	0	0.018	0.010	31.291	0.011	0.011	0.000	0.000	0.000	0.000
30	A	78	ASP	-1	-0.815	-0.880	31.878	0.134	0.134	0.000	0.000	0.000	0.000
31	A	79	ARG	1	0.846	0.936	27.484	-0.223	-0.223	0.000	0.000	0.000	0.000
32	A	80	ILE	0	0.011	0.009	27.120	0.014	0.014	0.000	0.000	0.000	0.000
33	A	81	SER	0	0.004	0.025	27.195	0.009	0.009	0.000	0.000	0.000	0.000
34	A	82	GLN	0	0.003	-0.010	28.140	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	83	ILE	0	0.003	0.001	22.595	0.006	0.006	0.000	0.000	0.000	0.000
36	A	84	SER	0	-0.034	-0.039	23.193	0.009	0.009	0.000	0.000	0.000	0.000
37	A	85	ALA	0	-0.011	-0.012	23.627	0.003	0.003	0.000	0.000	0.000	0.000
38	A	86	TYR	0	-0.013	0.007	18.613	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	87	PHE	0	-0.006	0.000	16.881	0.014	0.014	0.000	0.000	0.000	0.000
40	A	88	LYS	1	0.871	0.935	20.103	-0.118	-0.118	0.000	0.000	0.000	0.000
41	A	89	GLY	0	-0.036	-0.015	21.273	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	90	THR	0	-0.039	-0.022	15.057	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	91	LYS	1	0.889	0.956	9.684	-0.602	-0.602	0.000	0.000	0.000	0.000
44	A	92	TYR	0	0.022	0.002	15.063	0.062	0.062	0.000	0.000	0.000	0.000
45	A	93	ILE	0	-0.063	-0.031	9.128	0.006	0.006	0.000	0.000	0.000	0.000
46	A	94	LEU	0	0.042	0.027	12.990	0.031	0.031	0.000	0.000	0.000	0.000
47	A	95	GLY	0	0.041	0.029	12.372	0.011	0.011	0.000	0.000	0.000	0.000
48	A	96	SER	0	0.002	-0.016	10.465	0.068	0.068	0.000	0.000	0.000	0.000
49	A	97	LEU	0	-0.050	-0.009	9.270	0.155	0.155	0.000	0.000	0.000	0.000
50	A	98	GLY	0	0.022	0.012	10.137	-0.153	-0.153	0.000	0.000	0.000	0.000
51	A	99	GLU	-1	-0.825	-0.873	11.083	0.674	0.674	0.000	0.000	0.000	0.000
52	A	100	GLY	0	0.014	0.009	8.951	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	101	PRO	0	0.036	0.003	5.634	-0.322	-0.322	0.000	0.000	0.000	0.000
54	A	102	ASN	0	-0.041	-0.021	7.658	-0.345	-0.345	0.000	0.000	0.000	0.000
55	A	103	ALA	0	-0.011	0.026	10.034	-0.304	-0.304	0.000	0.000	0.000	0.000
56	A	104	ARG	1	0.820	0.873	12.056	-0.418	-0.418	0.000	0.000	0.000	0.000
57	A	105	TYR	0	-0.018	-0.043	14.412	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	106	ASP	-1	-0.689	-0.820	10.194	0.551	0.551	0.000	0.000	0.000	0.000
59	A	107	GLN	0	-0.040	-0.008	7.259	0.152	0.152	0.000	0.000	0.000	0.000
60	A	108	PHE	0	0.036	0.049	5.825	0.303	0.303	0.000	0.000	0.000	0.000
61	A	109	PRO	0	-0.021	0.000	5.118	0.160	0.160	0.000	0.000	0.000	0.000
62	A	110	ARG	1	0.793	0.851	7.629	-2.385	-2.385	0.000	0.000	0.000	0.000
63	A	111	TYR	0	-0.001	-0.034	10.635	-0.213	-0.213	0.000	0.000	0.000	0.000
64	A	112	ARG	1	0.815	0.874	6.484	-0.995	-0.995	0.000	0.000	0.000	0.000
65	A	113	VAL	0	0.035	0.004	11.061	-0.118	-0.118	0.000	0.000	0.000	0.000
66	A	114	ASP	-1	-0.779	-0.856	9.006	1.068	1.068	0.000	0.000	0.000	0.000
67	A	115	GLY	0	-0.002	-0.019	11.814	-0.070	-0.070	0.000	0.000	0.000	0.000
68	A	116	PHE	0	-0.007	0.000	12.588	0.068	0.068	0.000	0.000	0.000	0.000
69	A	117	ASP	-1	-0.766	-0.822	14.751	0.403	0.403	0.000	0.000	0.000	0.000
70	A	118	CYS	0	-0.002	-0.022	16.616	0.006	0.006	0.000	0.000	0.000	0.000
71	A	119	ASP	-1	-0.806	-0.898	18.498	0.298	0.298	0.000	0.000	0.000	0.000
72	A	120	THR	0	-0.051	-0.066	13.919	0.032	0.032	0.000	0.000	0.000	0.000
73	A	121	TYR	0	-0.020	0.007	16.877	0.026	0.026	0.000	0.000	0.000	0.000
74	A	122	VAL	0	0.048	0.032	18.801	0.002	0.002	0.000	0.000	0.000	0.000
75	A	123	ASN	0	-0.007	-0.020	18.685	0.004	0.004	0.000	0.000	0.000	0.000
76	A	124	THR	0	-0.029	-0.020	16.383	0.042	0.042	0.000	0.000	0.000	0.000
77	A	125	VAL	0	0.013	0.010	18.741	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	126	LEU	0	0.011	0.010	21.949	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	127	SER	0	-0.024	-0.024	20.448	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	128	LEU	0	-0.024	-0.019	18.919	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	129	ALA	0	0.006	0.019	22.648	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	130	LEU	0	0.037	0.014	25.474	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	131	ALA	0	-0.019	0.017	23.570	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	132	ASN	0	0.012	-0.003	25.578	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	133	SER	0	0.038	0.016	22.888	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	134	LEU	0	0.031	0.013	15.127	0.011	0.011	0.000	0.000	0.000	0.000
87	A	135	GLU	-1	-0.743	-0.842	18.715	0.511	0.511	0.000	0.000	0.000	0.000
88	A	136	SER	0	-0.020	0.012	20.203	0.006	0.006	0.000	0.000	0.000	0.000
89	A	137	PHE	0	0.030	0.005	15.572	0.008	0.008	0.000	0.000	0.000	0.000
90	A	138	GLN	0	-0.022	-0.016	14.020	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	139	GLU	-1	-0.917	-0.952	18.221	0.387	0.387	0.000	0.000	0.000	0.000
92	A	140	CYS	0	-0.027	-0.006	21.346	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	141	LEU	0	0.014	0.032	15.556	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	142	LYS	1	0.850	0.934	18.898	-0.528	-0.528	0.000	0.000	0.000	0.000
95	A	143	HIS	0	0.010	-0.030	19.826	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	144	THR	0	-0.024	0.014	21.776	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	145	ARG	1	0.849	0.926	13.117	-0.796	-0.796	0.000	0.000	0.000	0.000
98	A	146	TYR	0	-0.087	-0.072	14.998	0.038	0.038	0.000	0.000	0.000	0.000
99	A	147	LYS	1	1.015	1.023	21.566	-0.259	-0.259	0.000	0.000	0.000	0.000
100	A	148	ASN	0	-0.072	-0.054	24.931	0.008	0.008	0.000	0.000	0.000	0.000
101	A	149	GLY	0	0.069	0.048	22.589	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	150	LYS	1	0.883	0.943	22.125	-0.279	-0.279	0.000	0.000	0.000	0.000
103	A	151	ARG	1	0.957	0.988	14.585	-0.943	-0.943	0.000	0.000	0.000	0.000
104	A	152	SER	0	-0.008	-0.019	18.019	0.001	0.001	0.000	0.000	0.000	0.000
105	A	153	TYR	0	0.134	0.060	15.414	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	154	ILE	0	-0.005	-0.003	18.066	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	155	ASN	0	-0.053	-0.016	21.286	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	156	ARG	1	0.757	0.856	13.366	-0.557	-0.557	0.000	0.000	0.000	0.000
109	A	157	ASN	0	-0.023	-0.030	20.071	-0.046	-0.046	0.000	0.000	0.000	0.000
110	A	158	HIS	0	-0.060	-0.043	17.707	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	159	PHE	0	0.043	0.035	21.659	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	160	THR	0	0.075	0.029	24.344	0.001	0.001	0.000	0.000	0.000	0.000
113	A	161	SER	0	0.017	0.000	26.082	0.004	0.004	0.000	0.000	0.000	0.000
114	A	162	ILE	0	0.021	-0.006	28.480	0.004	0.004	0.000	0.000	0.000	0.000
115	A	163	ASP	-1	-0.853	-0.893	25.321	0.258	0.258	0.000	0.000	0.000	0.000
116	A	164	TRP	0	-0.038	-0.027	22.579	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	165	ASN	0	0.043	-0.008	26.117	0.014	0.014	0.000	0.000	0.000	0.000
118	A	166	ASN	0	-0.011	0.008	29.503	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	167	TYR	0	0.005	-0.012	26.795	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	168	ASN	0	0.007	-0.005	24.873	0.010	0.010	0.000	0.000	0.000	0.000
121	A	169	GLN	0	-0.013	0.002	29.078	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	170	LYS	1	0.867	0.934	32.495	-0.180	-0.180	0.000	0.000	0.000	0.000
123	A	171	ARG	1	0.791	0.891	25.561	-0.322	-0.322	0.000	0.000	0.000	0.000
124	A	172	GLY	0	0.053	0.024	32.366	0.004	0.004	0.000	0.000	0.000	0.000
125	A	173	LEU	0	-0.030	-0.008	26.534	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	174	LEU	0	-0.012	-0.007	27.875	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	175	LYS	1	0.971	0.986	32.130	-0.140	-0.140	0.000	0.000	0.000	0.000
128	A	176	ASP	-1	-0.768	-0.848	35.314	0.139	0.139	0.000	0.000	0.000	0.000
129	A	177	ILE	0	-0.014	-0.022	36.268	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	178	THR	0	0.021	0.015	36.994	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	179	PHE	0	0.031	-0.004	39.197	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	180	SER	0	-0.124	-0.069	41.492	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	181	ILE	0	0.020	0.023	39.142	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	182	ARG	1	0.875	0.936	43.492	-0.081	-0.081	0.000	0.000	0.000	0.000
135	A	183	ASN	0	0.064	0.018	47.082	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	184	GLU	-1	-0.865	-0.938	49.487	0.057	0.057	0.000	0.000	0.000	0.000
137	A	185	LYS	1	0.915	0.964	52.548	-0.056	-0.056	0.000	0.000	0.000	0.000
138	A	186	LYS	1	0.922	0.963	51.143	-0.061	-0.061	0.000	0.000	0.000	0.000
139	A	187	GLN	0	0.026	0.017	50.948	0.003	0.003	0.000	0.000	0.000	0.000
140	A	188	PRO	0	0.006	0.008	45.717	0.000	0.000	0.000	0.000	0.000	0.000
141	A	189	VAL	0	-0.002	-0.006	44.281	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	190	ALA	0	-0.065	-0.018	41.605	0.000	0.000	0.000	0.000	0.000	0.000
143	A	191	LEU	0	-0.001	0.007	41.881	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	192	TYR	0	0.033	0.006	40.132	0.004	0.004	0.000	0.000	0.000	0.000
145	A	193	ALA	0	-0.050	-0.015	36.206	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	194	ASN	0	0.015	-0.001	36.912	0.008	0.008	0.000	0.000	0.000	0.000
147	A	195	ALA	0	0.027	0.029	32.992	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	196	LEU	0	0.006	-0.003	34.654	0.007	0.007	0.000	0.000	0.000	0.000
149	A	197	ILE	0	-0.022	-0.005	28.737	0.000	0.000	0.000	0.000	0.000	0.000
150	A	198	ASN	0	0.047	0.023	31.170	0.009	0.009	0.000	0.000	0.000	0.000
151	A	199	LYS	1	0.892	0.915	25.608	-0.238	-0.238	0.000	0.000	0.000	0.000
152	A	200	PRO	0	-0.004	0.016	27.476	0.005	0.005	0.000	0.000	0.000	0.000
153	A	201	GLN	0	0.050	0.024	28.750	0.000	0.000	0.000	0.000	0.000	0.000
154	A	202	TRP	0	0.068	0.037	20.509	0.008	0.008	0.000	0.000	0.000	0.000
155	A	203	TYR	0	-0.020	-0.044	21.264	0.016	0.016	0.000	0.000	0.000	0.000
156	A	204	ASN	0	-0.044	-0.019	24.510	0.000	0.000	0.000	0.000	0.000	0.000
157	A	205	HIS	0	0.036	0.034	25.900	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	206	LYS	1	0.766	0.931	19.537	-0.244	-0.244	0.000	0.000	0.000	0.000
159	A	207	THR	0	0.034	-0.010	19.425	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	208	ILE	0	0.054	0.000	17.135	0.028	0.028	0.000	0.000	0.000	0.000
161	A	209	ASP	-1	-0.859	-0.888	14.991	0.082	0.082	0.000	0.000	0.000	0.000
162	A	210	THR	0	-0.091	-0.044	14.181	0.034	0.034	0.000	0.000	0.000	0.000
163	A	211	ILE	0	-0.082	-0.028	13.653	0.068	0.068	0.000	0.000	0.000	0.000
164	A	212	ARG	1	0.829	0.900	8.820	-0.549	-0.549	0.000	0.000	0.000	0.000
165	A	213	LEU	0	0.002	-0.005	9.151	0.179	0.179	0.000	0.000	0.000	0.000
166	A	214	GLN	0	0.024	0.004	2.581	-0.468	0.536	1.163	-0.993	-1.174	-0.010
167	A	215	LYS	1	0.968	0.997	6.250	-0.323	-0.323	0.000	0.000	0.000	0.000
168	A	216	GLN	0	0.018	-0.003	8.907	0.170	0.170	0.000	0.000	0.000	0.000
169	A	217	ASP	-1	-0.816	-0.921	11.249	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	218	LYS	1	0.999	0.998	14.799	0.183	0.183	0.000	0.000	0.000	0.000
171	A	219	ASN	0	0.044	0.024	17.185	0.025	0.025	0.000	0.000	0.000	0.000
172	A	220	GLU	-1	-0.753	-0.835	15.406	0.265	0.265	0.000	0.000	0.000	0.000
173	A	221	GLN	0	-0.083	-0.063	13.742	0.001	0.001	0.000	0.000	0.000	0.000
174	A	222	GLU	-1	-0.897	-0.941	16.789	0.062	0.062	0.000	0.000	0.000	0.000
175	A	223	LYS	1	0.875	0.926	19.597	-0.185	-0.185	0.000	0.000	0.000	0.000
176	A	224	ARG	1	0.769	0.853	13.118	-0.402	-0.402	0.000	0.000	0.000	0.000
177	A	225	LEU	0	0.011	0.008	19.297	0.023	0.023	0.000	0.000	0.000	0.000
178	A	226	VAL	0	0.020	0.016	20.378	0.006	0.006	0.000	0.000	0.000	0.000
179	A	227	GLU	-1	-0.761	-0.812	20.429	0.311	0.311	0.000	0.000	0.000	0.000
180	A	228	LEU	0	-0.040	-0.022	18.164	0.007	0.007	0.000	0.000	0.000	0.000
181	A	229	LYS	1	0.815	0.888	21.962	-0.129	-0.129	0.000	0.000	0.000	0.000
182	A	230	ALA	0	-0.010	0.011	24.808	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	231	LYS	1	0.933	0.973	24.336	-0.266	-0.266	0.000	0.000	0.000	0.000
184	A	232	GLY	0	0.044	0.012	25.236	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	233	LYS	1	0.940	0.963	26.330	-0.124	-0.124	0.000	0.000	0.000	0.000
186	A	234	THR	0	-0.064	-0.044	29.076	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	235	LEU	0	-0.069	-0.016	25.407	0.006	0.006	0.000	0.000	0.000	0.000
188	A	236	GLU	-1	-0.863	-0.934	30.122	0.148	0.148	0.000	0.000	0.000	0.000
189	A	237	THR	0	-0.033	-0.027	31.287	0.003	0.003	0.000	0.000	0.000	0.000
190	A	238	SER	0	-0.061	-0.032	32.520	0.002	0.002	0.000	0.000	0.000	0.000
191	A	239	LEU	0	0.016	0.022	33.930	0.001	0.001	0.000	0.000	0.000	0.000
192	A	240	SER	0	-0.069	-0.058	33.047	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	241	ASN	0	0.026	0.001	35.068	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	242	VAL	0	-0.014	-0.013	32.910	0.005	0.005	0.000	0.000	0.000	0.000
195	A	243	PRO	0	0.003	0.016	36.064	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	244	TYR	0	-0.007	-0.011	36.658	0.005	0.005	0.000	0.000	0.000	0.000
197	A	245	ILE	0	0.051	0.023	38.239	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	246	PRO	0	0.023	0.017	39.233	0.003	0.003	0.000	0.000	0.000	0.000
199	A	247	PHE	0	0.075	0.010	35.374	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	248	THR	0	-0.029	-0.014	41.441	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	249	ALA	0	-0.001	0.007	44.163	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	250	LEU	0	-0.006	-0.011	39.008	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	251	PHE	0	-0.005	-0.005	39.118	0.000	0.000	0.000	0.000	0.000	0.000
204	A	252	SER	0	-0.001	-0.006	44.690	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	253	GLU	-1	-0.853	-0.925	48.197	0.050	0.050	0.000	0.000	0.000	0.000
206	A	254	ASN	0	-0.023	0.010	46.352	0.000	0.000	0.000	0.000	0.000	0.000
207	A	255	LYS	1	0.906	0.964	46.592	-0.050	-0.050	0.000	0.000	0.000	0.000
208	A	256	PRO	0	0.043	0.017	42.691	0.002	0.002	0.000	0.000	0.000	0.000
209	A	257	ASN	0	0.007	0.006	44.398	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	258	LEU	0	0.038	-0.001	44.245	0.004	0.004	0.000	0.000	0.000	0.000
211	A	259	HIS	0	0.047	0.036	45.118	0.002	0.002	0.000	0.000	0.000	0.000
212	A	260	LEU	0	-0.030	0.002	43.194	0.003	0.003	0.000	0.000	0.000	0.000
213	A	261	PHE	0	0.018	-0.006	37.759	0.005	0.005	0.000	0.000	0.000	0.000
214	A	262	SER	0	-0.058	-0.028	40.470	0.005	0.005	0.000	0.000	0.000	0.000
215	A	263	GLN	0	-0.019	-0.023	42.338	0.003	0.003	0.000	0.000	0.000	0.000
216	A	264	ILE	0	-0.032	0.001	35.675	0.006	0.006	0.000	0.000	0.000	0.000
217	A	265	PRO	0	0.016	0.013	36.551	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	266	ASN	0	0.050	0.023	34.237	0.007	0.007	0.000	0.000	0.000	0.000
219	A	267	GLY	0	0.003	-0.007	30.980	0.002	0.002	0.000	0.000	0.000	0.000
220	A	268	ALA	0	-0.029	0.001	30.949	0.012	0.012	0.000	0.000	0.000	0.000
221	A	269	VAL	0	-0.010	-0.012	27.229	0.006	0.006	0.000	0.000	0.000	0.000
222	A	270	ILE	0	0.001	-0.002	29.290	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	271	GLU	-1	-0.783	-0.878	27.828	0.206	0.206	0.000	0.000	0.000	0.000
224	A	272	ILE	0	-0.028	-0.021	28.951	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	273	ILE	0	0.008	-0.002	30.294	0.006	0.006	0.000	0.000	0.000	0.000
226	A	274	ARG	1	0.877	0.907	28.667	-0.122	-0.122	0.000	0.000	0.000	0.000
227	A	275	PRO	0	-0.007	-0.007	33.871	0.003	0.003	0.000	0.000	0.000	0.000
228	A	276	ASN	0	0.014	0.018	36.687	0.001	0.001	0.000	0.000	0.000	0.000
229	A	277	TRP	0	-0.016	-0.013	26.835	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	278	ASP	-1	-0.779	-0.887	32.842	0.095	0.095	0.000	0.000	0.000	0.000
231	A	279	LEU	0	-0.016	-0.010	27.433	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	280	ARG	1	0.845	0.903	29.714	-0.085	-0.085	0.000	0.000	0.000	0.000
233	A	281	GLN	0	0.000	0.002	31.103	0.003	0.003	0.000	0.000	0.000	0.000
234	A	282	GLN	0	0.028	0.013	27.585	0.000	0.000	0.000	0.000	0.000	0.000
235	A	283	ILE	0	-0.043	-0.033	24.504	0.005	0.005	0.000	0.000	0.000	0.000
236	A	284	GLY	0	0.039	0.023	26.377	0.012	0.012	0.000	0.000	0.000	0.000
237	A	285	THR	0	-0.101	-0.073	27.581	0.001	0.001	0.000	0.000	0.000	0.000
238	A	286	GLU	-1	-0.793	-0.860	30.143	0.102	0.102	0.000	0.000	0.000	0.000
239	A	287	LEU	0	-0.019	-0.011	25.975	0.011	0.011	0.000	0.000	0.000	0.000
240	A	288	ASP	-1	-0.710	-0.822	30.034	0.153	0.153	0.000	0.000	0.000	0.000
241	A	289	ILE	0	-0.013	0.006	27.373	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	290	SER	0	-0.067	-0.023	26.473	0.003	0.003	0.000	0.000	0.000	0.000
243	A	291	HIS	0	-0.009	-0.009	23.331	0.014	0.014	0.000	0.000	0.000	0.000
244	A	292	LEU	0	0.008	0.008	22.712	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	293	GLY	0	0.030	0.011	24.499	0.011	0.011	0.000	0.000	0.000	0.000
246	A	294	PHE	0	-0.042	-0.011	23.448	0.001	0.001	0.000	0.000	0.000	0.000
247	A	295	ALA	0	0.005	0.021	28.337	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	296	ILE	0	-0.032	-0.026	29.000	0.006	0.006	0.000	0.000	0.000	0.000
249	A	297	TRP	0	-0.016	-0.009	32.528	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	298	ILE	0	-0.048	-0.027	31.762	0.003	0.003	0.000	0.000	0.000	0.000
251	A	299	ASN	0	0.006	-0.002	36.421	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	300	ASN	0	-0.017	-0.009	39.879	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	301	GLU	-1	-0.876	-0.932	37.511	0.068	0.068	0.000	0.000	0.000	0.000
254	A	302	LEU	0	-0.012	-0.001	34.825	0.006	0.006	0.000	0.000	0.000	0.000
255	A	303	PHE	0	-0.004	-0.002	31.501	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	304	PHE	0	-0.004	0.000	28.017	0.008	0.008	0.000	0.000	0.000	0.000
257	A	305	ARG	1	0.807	0.873	25.212	-0.166	-0.166	0.000	0.000	0.000	0.000
258	A	306	GLN	0	0.014	-0.008	23.582	0.018	0.018	0.000	0.000	0.000	0.000
259	A	307	ALA	0	0.011	0.026	18.543	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	308	SER	0	0.015	-0.001	20.688	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	309	SER	0	0.024	0.001	19.942	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	310	GLN	0	-0.023	-0.001	20.947	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	311	TYR	0	0.023	-0.001	23.781	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	312	GLY	0	0.019	0.022	19.428	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	313	LYS	1	0.940	0.958	18.461	-0.073	-0.073	0.000	0.000	0.000	0.000
266	A	314	VAL	0	-0.038	-0.002	18.686	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	315	VAL	0	-0.041	-0.014	21.260	-0.019	-0.019	0.000	0.000	0.000	0.000
268	A	316	ASP	-1	-0.709	-0.815	24.988	0.152	0.152	0.000	0.000	0.000	0.000
269	A	317	VAL	0	-0.013	-0.005	28.489	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	318	SER	0	0.068	0.041	30.926	0.008	0.008	0.000	0.000	0.000	0.000
271	A	319	LEU	0	0.004	-0.008	32.777	0.001	0.001	0.000	0.000	0.000	0.000
272	A	320	ILE	0	0.047	0.017	34.542	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	321	ASP	-1	-0.774	-0.879	35.853	0.061	0.061	0.000	0.000	0.000	0.000
274	A	322	TYR	0	-0.022	-0.013	27.997	0.000	0.000	0.000	0.000	0.000	0.000
275	A	323	LEU	0	0.007	-0.017	33.535	0.000	0.000	0.000	0.000	0.000	0.000
276	A	324	ASP	-1	-0.875	-0.923	35.757	0.056	0.056	0.000	0.000	0.000	0.000
277	A	325	LYS	1	0.827	0.901	34.587	-0.066	-0.066	0.000	0.000	0.000	0.000
278	A	326	ALA	0	-0.018	-0.004	33.388	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	327	ARG	1	0.804	0.888	34.955	-0.059	-0.059	0.000	0.000	0.000	0.000
280	A	328	SER	0	-0.043	-0.005	37.033	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	329	SER	0	0.003	0.011	33.566	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	330	PRO	0	0.054	0.018	35.746	0.001	0.001	0.000	0.000	0.000	0.000
283	A	331	THR	0	-0.013	-0.016	33.803	0.004	0.004	0.000	0.000	0.000	0.000
284	A	332	ILE	0	-0.041	-0.007	31.298	0.005	0.005	0.000	0.000	0.000	0.000
285	A	333	LYS	1	0.855	0.925	34.970	-0.082	-0.082	0.000	0.000	0.000	0.000
286	A	334	GLY	0	0.033	0.022	36.025	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	335	ILE	0	-0.021	-0.001	33.501	0.006	0.006	0.000	0.000	0.000	0.000
288	A	336	ASN	0	-0.045	-0.031	32.844	0.001	0.001	0.000	0.000	0.000	0.000
289	A	337	ILE	0	0.010	0.003	33.154	0.005	0.005	0.000	0.000	0.000	0.000
290	A	338	GLN	0	-0.003	-0.001	29.727	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	339	VAL	0	-0.014	-0.008	32.841	0.001	0.001	0.000	0.000	0.000	0.000
292	A	340	VAL	0	0.024	-0.003	29.356	0.007	0.007	0.000	0.000	0.000	0.000
293	A	341	LEU	0	-0.053	-0.026	32.246	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	342	PRO	0	-0.031	-0.008	31.184	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	343	GLU	-1	-0.893	-0.944	33.746	0.140	0.140	0.000	0.000	0.000	0.000
296	A	344	LYS	1	0.932	0.964	33.862	-0.169	-0.169	0.000	0.000	0.000	0.000
297	A	345	PRO	0	-0.014	0.010	28.784	0.007	0.007	0.000	0.000	0.000	0.000
298	A	346	VAL	0	-0.016	-0.023	27.932	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	346	SER	0	-0.034	-0.052	26.228	0.029	0.029	0.000	0.000	0.000	0.000
300	A	347	ASN	0	-0.023	-0.005	26.419	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	348	GLY	0	0.056	0.029	27.518	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	350	GLN	0	0.011	0.011	27.165	0.033	0.033	0.000	0.000	0.000	0.000
303	A	351	LEU	0	-0.016	-0.009	28.524	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	352	PHE	0	0.018	0.025	28.423	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:49:ASN)