FMO DATABASE

FMODB ID: 72VKK

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	OptH
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	-4434460.77421
FMO2-HF: Nuclear repulsion	4316488.336846
FMO2-HF: Total energy	-117972.437365
FMO2-MP2: Total energy	-118311.026837

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.
-33.425	-26.056	1.902	-3.943	-5.328	0.03

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 : 0.052 / q_NPA : 0.011

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	0.068	0.051	3.386	-2.599	0.913	0.075	-1.702	-1.885	0.006
4	A	2	ASN	0	0.071	0.035	2.744	-4.217	-3.031	1.117	-0.644	-1.659	0.003
5	A	3	LYS	1	0.941	0.976	2.480	-25.812	-23.141	0.710	-1.597	-1.784	0.021
6	A	4	GLU	-1	-0.910	-0.953	6.095	-0.657	-0.657	0.000	0.000	0.000	0.000
7	A	5	GLN	0	-0.028	-0.023	7.011	0.017	0.017	0.000	0.000	0.000	0.000
8	A	6	LEU	0	-0.023	-0.008	8.153	-0.337	-0.337	0.000	0.000	0.000	0.000
9	A	7	GLN	0	0.000	0.010	9.982	-0.382	-0.382	0.000	0.000	0.000	0.000
10	A	8	GLN	0	-0.068	-0.018	11.939	-0.203	-0.203	0.000	0.000	0.000	0.000
11	A	9	MET	0	0.014	0.007	12.845	-0.151	-0.151	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.932	0.956	11.900	-1.567	-1.567	0.000	0.000	0.000	0.000
13	A	11	GLN	0	-0.033	-0.019	15.855	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	12	ALA	0	-0.031	0.001	16.851	-0.083	-0.083	0.000	0.000	0.000	0.000
15	A	13	PRO	0	0.039	0.031	18.600	0.014	0.014	0.000	0.000	0.000	0.000
16	A	14	GLY	0	0.055	0.009	21.479	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	15	PHE	0	-0.035	-0.021	22.058	0.023	0.023	0.000	0.000	0.000	0.000
18	A	16	VAL	0	0.005	0.018	19.042	0.002	0.002	0.000	0.000	0.000	0.000
19	A	17	GLY	0	0.047	0.024	20.814	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	18	ALA	0	-0.048	-0.029	21.256	0.016	0.016	0.000	0.000	0.000	0.000
21	A	19	LEU	0	-0.006	-0.025	21.812	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	20	ASP	-1	-0.847	-0.926	21.603	0.195	0.195	0.000	0.000	0.000	0.000
23	A	21	GLN	0	-0.022	-0.010	23.421	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	22	SER	0	0.061	0.015	26.825	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	23	GLY	0	0.095	0.018	27.795	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	24	GLY	0	0.005	0.004	30.634	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	25	SER	0	-0.057	-0.036	30.359	0.004	0.004	0.000	0.000	0.000	0.000
28	A	26	THR	0	-0.067	-0.013	29.552	0.000	0.000	0.000	0.000	0.000	0.000
29	A	27	PRO	0	0.114	0.057	32.145	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	28	LYS	1	0.933	0.969	34.810	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	29	ALA	0	-0.032	-0.022	31.531	0.002	0.002	0.000	0.000	0.000	0.000
32	A	30	LEU	0	0.057	0.037	32.803	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.945	0.984	35.101	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	32	ALA	0	-0.077	-0.037	35.569	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	33	TYR	0	0.057	0.061	33.488	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	34	GLY	0	-0.005	-0.014	36.304	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	35	ILE	0	-0.062	-0.034	35.556	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	36	GLN	0	0.038	0.010	38.880	0.009	0.009	0.000	0.000	0.000	0.000
39	A	37	PRO	0	0.000	-0.017	40.186	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	38	ASP	-1	-0.899	-0.966	41.228	0.015	0.015	0.000	0.000	0.000	0.000
41	A	39	ALA	0	-0.090	-0.030	40.703	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	40	TYR	0	0.036	0.034	37.724	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	41	GLN	0	-0.014	-0.011	40.280	0.006	0.006	0.000	0.000	0.000	0.000
44	A	42	SER	0	-0.003	0.003	37.931	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	43	GLU	-1	-0.883	-0.968	32.869	0.017	0.017	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.976	-0.984	32.453	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	45	GLU	-1	-0.796	-0.897	32.859	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	46	MET	0	-0.027	0.002	32.221	0.005	0.005	0.000	0.000	0.000	0.000
49	A	47	PHE	0	-0.086	-0.070	28.724	0.012	0.012	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.847	-0.904	29.252	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	49	LEU	0	-0.003	0.003	30.592	0.001	0.001	0.000	0.000	0.000	0.000
52	A	50	ILE	0	-0.081	-0.042	28.021	0.005	0.005	0.000	0.000	0.000	0.000
53	A	51	HIS	0	0.002	-0.010	22.615	0.027	0.027	0.000	0.000	0.000	0.000
54	A	52	GLN	0	0.004	0.007	27.014	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	53	MET	0	-0.027	0.008	29.003	0.000	0.000	0.000	0.000	0.000	0.000
56	A	54	ARG	1	0.915	0.946	24.139	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	55	THR	0	0.024	0.012	24.548	0.000	0.000	0.000	0.000	0.000	0.000
58	A	56	ARG	1	0.804	0.916	25.625	0.002	0.002	0.000	0.000	0.000	0.000
59	A	57	MET	0	-0.041	-0.019	25.856	0.001	0.001	0.000	0.000	0.000	0.000
60	A	58	ILE	0	-0.018	-0.007	20.219	0.004	0.004	0.000	0.000	0.000	0.000
61	A	59	THR	0	-0.026	-0.037	22.743	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	60	SER	0	-0.028	-0.011	24.668	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	61	PRO	0	0.005	-0.008	25.546	0.008	0.008	0.000	0.000	0.000	0.000
64	A	62	ALA	0	0.075	0.048	26.337	0.010	0.010	0.000	0.000	0.000	0.000
65	A	63	PHE	0	-0.047	-0.041	21.218	0.030	0.030	0.000	0.000	0.000	0.000
66	A	64	ALA	0	-0.058	-0.022	21.521	0.012	0.012	0.000	0.000	0.000	0.000
67	A	65	THR	0	0.019	0.011	22.662	0.006	0.006	0.000	0.000	0.000	0.000
68	A	66	GLY	0	-0.014	-0.001	19.788	0.000	0.000	0.000	0.000	0.000	0.000
69	A	67	LYS	1	0.876	0.925	20.836	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	68	ILE	0	0.004	0.020	19.618	0.027	0.027	0.000	0.000	0.000	0.000
71	A	69	ILE	0	0.010	0.007	16.698	0.005	0.005	0.000	0.000	0.000	0.000
72	A	70	GLY	0	0.041	0.000	15.608	0.093	0.093	0.000	0.000	0.000	0.000
73	A	71	VAL	0	0.008	0.009	16.173	-0.067	-0.067	0.000	0.000	0.000	0.000
74	A	72	ILE	0	-0.021	0.005	16.642	0.029	0.029	0.000	0.000	0.000	0.000
75	A	73	LEU	0	-0.003	-0.013	16.003	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	74	PHE	0	0.071	0.033	19.427	0.016	0.016	0.000	0.000	0.000	0.000
77	A	75	GLU	-1	-0.793	-0.912	19.661	0.054	0.054	0.000	0.000	0.000	0.000
78	A	76	ARG	1	0.954	0.977	20.495	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	77	THR	0	-0.004	-0.012	20.841	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	78	MET	0	-0.035	0.018	15.307	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	79	ARG	1	0.718	0.822	17.505	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	80	GLY	0	0.019	0.028	19.911	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	81	LYS	1	0.890	0.930	19.519	0.253	0.253	0.000	0.000	0.000	0.000
84	A	82	ILE	0	0.025	0.010	19.997	0.030	0.030	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.894	-0.951	20.617	-0.185	-0.185	0.000	0.000	0.000	0.000
86	A	84	GLY	0	-0.039	-0.010	21.830	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	85	MET	0	-0.016	0.002	14.036	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	86	PRO	0	0.031	0.006	14.743	0.060	0.060	0.000	0.000	0.000	0.000
89	A	87	THR	0	0.029	0.014	15.820	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	88	ALA	0	0.027	0.009	12.263	0.028	0.028	0.000	0.000	0.000	0.000
91	A	89	ASP	-1	-0.778	-0.871	10.658	-0.401	-0.401	0.000	0.000	0.000	0.000
92	A	90	PHE	0	-0.011	-0.007	12.684	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	91	LEU	0	-0.020	-0.018	14.677	0.015	0.015	0.000	0.000	0.000	0.000
94	A	92	TRP	0	0.032	0.009	8.202	0.203	0.203	0.000	0.000	0.000	0.000
95	A	93	GLU	-1	-0.927	-0.984	9.970	-0.822	-0.822	0.000	0.000	0.000	0.000
96	A	94	LYS	1	0.890	0.952	12.948	0.371	0.371	0.000	0.000	0.000	0.000
97	A	95	ARG	1	0.853	0.939	15.869	0.048	0.048	0.000	0.000	0.000	0.000
98	A	96	HIS	1	0.894	0.982	12.198	-0.247	-0.247	0.000	0.000	0.000	0.000
99	A	97	ILE	0	0.026	0.024	14.756	0.087	0.087	0.000	0.000	0.000	0.000
100	A	98	VAL	0	-0.005	-0.010	10.540	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	99	PRO	0	-0.020	0.011	10.487	-0.077	-0.077	0.000	0.000	0.000	0.000
102	A	100	PHE	0	0.027	-0.003	12.129	0.122	0.122	0.000	0.000	0.000	0.000
103	A	101	LEU	0	-0.008	0.002	14.620	-0.090	-0.090	0.000	0.000	0.000	0.000
104	A	102	LYS	1	0.855	0.947	16.758	-0.130	-0.130	0.000	0.000	0.000	0.000
105	A	103	VAL	0	-0.002	-0.017	17.178	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	104	ASP	-1	-0.800	-0.892	20.315	0.198	0.198	0.000	0.000	0.000	0.000
107	A	105	LYS	1	0.875	0.929	23.203	-0.135	-0.135	0.000	0.000	0.000	0.000
108	A	106	GLY	0	-0.060	-0.024	26.922	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	107	LEU	0	-0.022	-0.001	29.474	0.011	0.011	0.000	0.000	0.000	0.000
110	A	108	GLN	0	-0.018	-0.019	32.132	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	109	ASP	-1	-0.891	-0.955	34.843	0.106	0.106	0.000	0.000	0.000	0.000
112	A	110	GLU	-1	-0.973	-0.999	37.967	0.135	0.135	0.000	0.000	0.000	0.000
113	A	111	ALA	0	0.016	0.006	38.806	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	112	ASN	0	-0.035	-0.018	38.995	0.002	0.002	0.000	0.000	0.000	0.000
115	A	113	GLY	0	0.038	0.020	39.846	0.007	0.007	0.000	0.000	0.000	0.000
116	A	114	VAL	0	-0.006	0.004	34.923	0.006	0.006	0.000	0.000	0.000	0.000
117	A	115	GLN	0	-0.046	-0.025	34.357	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	116	LEU	0	0.075	0.040	31.480	0.010	0.010	0.000	0.000	0.000	0.000
119	A	117	MET	0	-0.027	-0.001	24.030	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	118	LYS	1	0.901	0.955	29.319	-0.112	-0.112	0.000	0.000	0.000	0.000
121	A	119	PRO	0	0.042	0.027	28.081	0.011	0.011	0.000	0.000	0.000	0.000
122	A	120	PHE	0	0.001	-0.010	21.457	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	121	PRO	0	0.039	0.011	24.394	0.015	0.015	0.000	0.000	0.000	0.000
124	A	122	GLU	-1	-0.948	-0.969	23.035	0.059	0.059	0.000	0.000	0.000	0.000
125	A	123	LEU	0	0.025	0.023	18.567	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	124	GLY	0	0.044	0.008	17.568	0.010	0.010	0.000	0.000	0.000	0.000
127	A	125	LYS	1	0.978	0.987	16.839	0.005	0.005	0.000	0.000	0.000	0.000
128	A	126	LEU	0	-0.015	-0.009	17.278	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	127	CYS	0	-0.028	-0.009	13.890	0.008	0.008	0.000	0.000	0.000	0.000
130	A	128	GLU	-1	-0.819	-0.882	12.585	0.162	0.162	0.000	0.000	0.000	0.000
131	A	129	GLU	-1	-0.814	-0.859	12.723	-0.146	-0.146	0.000	0.000	0.000	0.000
132	A	130	ALA	0	-0.016	-0.025	12.663	-0.069	-0.069	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.041	0.024	7.159	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	132	GLY	0	-0.022	0.001	8.505	-0.209	-0.209	0.000	0.000	0.000	0.000
135	A	133	TYR	0	-0.075	-0.045	10.961	-0.147	-0.147	0.000	0.000	0.000	0.000
136	A	134	HIS	1	0.791	0.873	6.587	0.861	0.861	0.000	0.000	0.000	0.000
137	A	135	VAL	0	-0.056	-0.024	8.087	0.323	0.323	0.000	0.000	0.000	0.000
138	A	136	PHE	0	0.031	0.021	7.306	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	137	GLY	0	0.058	0.017	9.039	0.120	0.120	0.000	0.000	0.000	0.000
140	A	138	THR	0	-0.022	-0.018	12.300	-0.112	-0.112	0.000	0.000	0.000	0.000
141	A	139	LYS	1	0.840	0.935	15.765	-0.235	-0.235	0.000	0.000	0.000	0.000
142	A	140	MET	0	-0.071	-0.030	19.404	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	141	ARG	1	0.811	0.904	22.519	-0.181	-0.181	0.000	0.000	0.000	0.000
144	A	142	SER	0	-0.032	-0.005	26.135	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	143	VAL	0	-0.005	-0.003	29.115	0.005	0.005	0.000	0.000	0.000	0.000
146	A	144	ILE	0	0.027	0.016	32.515	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	145	LYS	1	0.958	0.969	35.132	-0.137	-0.137	0.000	0.000	0.000	0.000
148	A	146	GLN	0	0.027	0.004	38.646	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	147	ALA	0	0.043	0.041	39.145	0.010	0.010	0.000	0.000	0.000	0.000
150	A	148	ASN	0	-0.016	-0.010	39.746	0.000	0.000	0.000	0.000	0.000	0.000
151	A	149	GLU	-1	-0.877	-0.961	38.681	0.192	0.192	0.000	0.000	0.000	0.000
152	A	150	GLN	0	-0.016	0.004	37.729	0.010	0.010	0.000	0.000	0.000	0.000
153	A	151	GLY	0	0.074	0.030	36.850	0.008	0.008	0.000	0.000	0.000	0.000
154	A	152	ILE	0	-0.014	-0.018	33.486	0.010	0.010	0.000	0.000	0.000	0.000
155	A	153	ARG	1	0.902	0.961	32.986	-0.212	-0.212	0.000	0.000	0.000	0.000
156	A	154	ASP	-1	-0.902	-0.948	32.352	0.220	0.220	0.000	0.000	0.000	0.000
157	A	155	ILE	0	-0.071	-0.029	29.646	0.013	0.013	0.000	0.000	0.000	0.000
158	A	156	VAL	0	-0.009	-0.001	27.758	0.019	0.019	0.000	0.000	0.000	0.000
159	A	157	GLU	-1	-0.836	-0.907	27.181	0.362	0.362	0.000	0.000	0.000	0.000
160	A	158	GLN	0	0.012	-0.007	26.865	0.018	0.018	0.000	0.000	0.000	0.000
161	A	159	GLN	0	-0.014	-0.035	24.010	0.044	0.044	0.000	0.000	0.000	0.000
162	A	160	PHE	0	0.062	0.005	22.283	0.034	0.034	0.000	0.000	0.000	0.000
163	A	161	GLN	0	-0.114	-0.036	22.177	0.036	0.036	0.000	0.000	0.000	0.000
164	A	162	TRP	0	0.047	0.009	21.470	0.013	0.013	0.000	0.000	0.000	0.000
165	A	163	GLY	0	-0.005	0.001	18.719	0.023	0.023	0.000	0.000	0.000	0.000
166	A	164	LYS	1	0.973	0.972	17.460	-0.404	-0.404	0.000	0.000	0.000	0.000
167	A	165	GLU	-1	-0.963	-0.972	17.423	0.393	0.393	0.000	0.000	0.000	0.000
168	A	166	ILE	0	-0.055	-0.042	14.147	0.003	0.003	0.000	0.000	0.000	0.000
169	A	167	LEU	0	0.056	0.029	13.042	0.004	0.004	0.000	0.000	0.000	0.000
170	A	168	SER	0	-0.018	0.019	12.253	0.141	0.141	0.000	0.000	0.000	0.000
171	A	169	HIS	1	0.725	0.838	11.982	-0.396	-0.396	0.000	0.000	0.000	0.000
172	A	170	GLY	0	-0.010	-0.001	8.350	-0.095	-0.095	0.000	0.000	0.000	0.000
173	A	171	LEU	0	-0.074	-0.020	7.914	0.096	0.096	0.000	0.000	0.000	0.000
174	A	172	VAL	0	0.051	0.010	10.413	0.000	0.000	0.000	0.000	0.000	0.000
175	A	173	PRO	0	-0.018	0.019	12.601	-0.096	-0.096	0.000	0.000	0.000	0.000
176	A	174	ILE	0	-0.037	-0.028	16.173	0.014	0.014	0.000	0.000	0.000	0.000
177	A	175	LEU	0	0.013	0.004	18.848	-0.047	-0.047	0.000	0.000	0.000	0.000
178	A	176	GLU	-1	-0.817	-0.945	22.138	0.262	0.262	0.000	0.000	0.000	0.000
179	A	177	PRO	0	0.024	0.017	25.092	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	178	GLU	-1	-0.831	-0.901	28.502	0.188	0.188	0.000	0.000	0.000	0.000
181	A	179	VAL	0	0.005	0.013	30.709	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	180	ASP	-1	-0.874	-0.933	34.212	0.140	0.140	0.000	0.000	0.000	0.000
183	A	181	ILE	0	0.005	-0.016	35.657	0.000	0.000	0.000	0.000	0.000	0.000
184	A	182	HIS	0	-0.043	-0.016	38.090	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	183	CYS	0	-0.103	-0.026	39.121	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	184	PRO	0	0.008	-0.001	41.184	0.000	0.000	0.000	0.000	0.000	0.000
187	A	185	GLU	-1	-0.931	-0.968	43.143	0.133	0.133	0.000	0.000	0.000	0.000
188	A	186	LYS	1	0.811	0.895	36.264	-0.179	-0.179	0.000	0.000	0.000	0.000
189	A	187	ALA	0	0.060	0.029	38.606	0.010	0.010	0.000	0.000	0.000	0.000
190	A	188	LYS	1	1.006	1.015	39.247	-0.160	-0.160	0.000	0.000	0.000	0.000
191	A	189	ALA	0	0.048	-0.003	37.446	0.009	0.009	0.000	0.000	0.000	0.000
192	A	190	GLU	-1	-0.792	-0.881	34.602	0.220	0.220	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.935	-0.973	34.861	0.205	0.205	0.000	0.000	0.000	0.000
194	A	192	ILE	0	-0.065	-0.026	35.935	0.010	0.010	0.000	0.000	0.000	0.000
195	A	193	LEU	0	0.007	0.008	29.804	0.013	0.013	0.000	0.000	0.000	0.000
196	A	194	LYS	1	0.884	0.945	31.347	-0.256	-0.256	0.000	0.000	0.000	0.000
197	A	195	ARG	1	0.907	0.958	31.376	-0.199	-0.199	0.000	0.000	0.000	0.000
198	A	196	GLU	-1	-0.859	-0.946	31.513	0.275	0.275	0.000	0.000	0.000	0.000
199	A	197	LEU	0	-0.045	-0.032	26.426	0.023	0.023	0.000	0.000	0.000	0.000
200	A	198	LEU	0	0.016	0.008	27.289	0.031	0.031	0.000	0.000	0.000	0.000
201	A	199	ALA	0	0.023	0.032	28.230	0.021	0.021	0.000	0.000	0.000	0.000
202	A	200	GLN	0	-0.070	-0.046	25.873	0.036	0.036	0.000	0.000	0.000	0.000
203	A	201	LEU	0	-0.021	-0.015	22.320	0.033	0.033	0.000	0.000	0.000	0.000
204	A	202	ASP	-1	-0.861	-0.911	23.944	0.473	0.473	0.000	0.000	0.000	0.000
205	A	203	LYS	1	0.856	0.934	25.560	-0.394	-0.394	0.000	0.000	0.000	0.000
206	A	204	MET	0	-0.086	-0.018	18.978	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	205	THR	0	0.019	0.000	17.670	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	206	GLU	-1	-0.987	-0.998	12.947	1.497	1.497	0.000	0.000	0.000	0.000
209	A	207	PRO	0	0.002	-0.009	14.156	-0.092	-0.092	0.000	0.000	0.000	0.000
210	A	208	VAL	0	-0.009	0.017	15.697	0.050	0.050	0.000	0.000	0.000	0.000
211	A	209	MET	0	-0.018	0.002	16.028	0.033	0.033	0.000	0.000	0.000	0.000
212	A	210	LEU	0	0.029	0.023	18.931	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	211	LYS	1	0.844	0.929	22.525	-0.288	-0.288	0.000	0.000	0.000	0.000
214	A	212	ILE	0	0.008	-0.007	24.328	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	213	THR	0	0.010	-0.027	28.059	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	214	ILE	0	0.026	0.014	31.392	0.011	0.011	0.000	0.000	0.000	0.000
217	A	215	PRO	0	-0.014	0.004	32.096	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	216	THR	0	-0.047	-0.025	35.021	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	217	VAL	0	-0.028	-0.003	38.066	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	218	ASP	-1	-0.852	-0.931	36.569	0.190	0.190	0.000	0.000	0.000	0.000
221	A	219	ASN	0	0.013	-0.011	33.464	0.013	0.013	0.000	0.000	0.000	0.000
222	A	220	PHE	0	-0.016	0.002	33.985	0.013	0.013	0.000	0.000	0.000	0.000
223	A	221	TYR	0	0.023	-0.011	29.126	0.007	0.007	0.000	0.000	0.000	0.000
224	A	222	LYS	1	0.949	1.003	29.104	-0.270	-0.270	0.000	0.000	0.000	0.000
225	A	223	GLU	-1	-0.855	-0.949	28.805	0.315	0.315	0.000	0.000	0.000	0.000
226	A	224	ILE	0	-0.026	-0.013	25.576	0.023	0.023	0.000	0.000	0.000	0.000
227	A	225	ILE	0	-0.060	-0.026	24.626	0.041	0.041	0.000	0.000	0.000	0.000
228	A	226	GLU	-1	-0.930	-0.982	23.972	0.397	0.397	0.000	0.000	0.000	0.000
229	A	227	HIS	0	-0.024	-0.011	23.945	0.052	0.052	0.000	0.000	0.000	0.000
230	A	228	PRO	0	0.024	0.013	21.178	0.041	0.041	0.000	0.000	0.000	0.000
231	A	229	MET	0	-0.084	-0.031	18.006	0.124	0.124	0.000	0.000	0.000	0.000
232	A	230	MET	0	-0.036	-0.005	19.784	0.011	0.011	0.000	0.000	0.000	0.000
233	A	231	LEU	0	-0.050	-0.031	13.653	0.047	0.047	0.000	0.000	0.000	0.000
234	A	232	ARG	1	0.863	0.892	17.765	-0.606	-0.606	0.000	0.000	0.000	0.000
235	A	233	VAL	0	0.026	0.021	20.093	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	234	VAL	0	-0.033	-0.010	20.743	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	235	ALA	0	0.045	0.011	23.722	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	236	LEU	0	-0.065	-0.007	27.048	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	237	SER	0	-0.013	-0.014	28.474	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	238	GLY	0	0.020	-0.004	31.724	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	239	GLY	0	-0.029	-0.018	33.342	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	240	TYR	0	-0.005	0.006	34.932	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	241	SER	0	0.026	0.008	35.827	0.004	0.004	0.000	0.000	0.000	0.000
244	A	242	ARG	1	0.912	0.952	32.628	-0.094	-0.094	0.000	0.000	0.000	0.000
245	A	243	GLU	-1	-0.975	-0.982	34.984	0.114	0.114	0.000	0.000	0.000	0.000
246	A	244	GLN	0	0.055	0.026	37.751	0.010	0.010	0.000	0.000	0.000	0.000
247	A	245	ALA	0	-0.024	-0.015	32.615	0.008	0.008	0.000	0.000	0.000	0.000
248	A	246	ASN	0	0.081	0.020	31.932	0.025	0.025	0.000	0.000	0.000	0.000
249	A	247	GLU	-1	-0.830	-0.872	33.950	0.148	0.148	0.000	0.000	0.000	0.000
250	A	248	LEU	0	0.005	-0.006	35.642	0.006	0.006	0.000	0.000	0.000	0.000
251	A	249	LEU	0	-0.065	-0.030	28.442	0.010	0.010	0.000	0.000	0.000	0.000
252	A	250	SER	0	-0.014	-0.025	32.159	0.013	0.013	0.000	0.000	0.000	0.000
253	A	251	ARG	1	0.797	0.901	33.980	-0.149	-0.149	0.000	0.000	0.000	0.000
254	A	252	ASN	0	-0.042	-0.021	31.291	0.011	0.011	0.000	0.000	0.000	0.000
255	A	253	HIS	0	-0.051	-0.032	29.428	0.018	0.018	0.000	0.000	0.000	0.000
256	A	254	GLY	0	0.005	-0.001	26.633	0.013	0.013	0.000	0.000	0.000	0.000
257	A	255	VAL	0	-0.051	-0.002	25.306	0.038	0.038	0.000	0.000	0.000	0.000
258	A	256	ILE	0	-0.005	0.013	20.482	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	257	ALA	0	0.051	0.003	25.191	0.002	0.002	0.000	0.000	0.000	0.000
260	A	258	SER	0	0.029	0.012	22.385	0.024	0.024	0.000	0.000	0.000	0.000
261	A	259	PHE	0	0.007	0.002	24.464	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	260	SER	0	0.038	0.015	26.128	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	261	ARG	1	0.928	0.937	27.851	-0.121	-0.121	0.000	0.000	0.000	0.000
264	A	262	ALA	0	0.069	0.043	31.265	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	263	LEU	0	0.018	0.017	25.955	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	264	VAL	0	-0.011	-0.001	29.916	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	265	GLU	-1	-0.875	-0.927	31.722	0.089	0.089	0.000	0.000	0.000	0.000
268	A	266	GLY	0	0.003	-0.010	35.390	0.001	0.001	0.000	0.000	0.000	0.000
269	A	267	LEU	0	-0.027	-0.003	31.206	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	268	SER	0	-0.020	-0.027	35.470	0.000	0.000	0.000	0.000	0.000	0.000
271	A	269	ALA	0	0.010	-0.009	36.164	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	270	ARG	1	0.897	0.945	37.194	0.010	0.010	0.000	0.000	0.000	0.000
273	A	271	GLN	0	0.034	0.039	36.340	0.002	0.002	0.000	0.000	0.000	0.000
274	A	272	THR	0	0.013	-0.005	38.305	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	273	ASP	-1	-0.801	-0.917	34.404	-0.031	-0.031	0.000	0.000	0.000	0.000
276	A	274	ALA	0	-0.046	-0.022	34.804	0.004	0.004	0.000	0.000	0.000	0.000
277	A	275	GLU	-1	-0.861	-0.931	36.417	0.022	0.022	0.000	0.000	0.000	0.000
278	A	276	PHE	0	0.016	-0.001	29.745	0.009	0.009	0.000	0.000	0.000	0.000
279	A	277	ASN	0	0.063	0.029	31.302	0.013	0.013	0.000	0.000	0.000	0.000
280	A	278	ALA	0	0.039	0.039	32.185	0.009	0.009	0.000	0.000	0.000	0.000
281	A	279	MET	0	-0.005	0.000	34.381	0.008	0.008	0.000	0.000	0.000	0.000
282	A	280	LEU	0	-0.020	-0.005	27.734	0.012	0.012	0.000	0.000	0.000	0.000
283	A	281	GLU	-1	-0.940	-0.985	29.442	0.040	0.040	0.000	0.000	0.000	0.000
284	A	282	ALA	0	-0.023	-0.007	30.916	0.013	0.013	0.000	0.000	0.000	0.000
285	A	283	SER	0	-0.028	-0.008	31.303	0.015	0.015	0.000	0.000	0.000	0.000
286	A	284	ILE	0	0.018	0.001	25.891	0.018	0.018	0.000	0.000	0.000	0.000
287	A	285	GLU	-1	-0.841	-0.902	28.776	0.140	0.140	0.000	0.000	0.000	0.000
288	A	286	ASP	-1	-0.908	-0.957	30.545	0.119	0.119	0.000	0.000	0.000	0.000
289	A	287	VAL	0	-0.047	-0.026	27.316	0.011	0.011	0.000	0.000	0.000	0.000
290	A	288	TYR	0	-0.039	-0.010	24.054	0.031	0.031	0.000	0.000	0.000	0.000
291	A	289	GLN	0	-0.013	-0.019	27.908	0.030	0.030	0.000	0.000	0.000	0.000
292	A	290	ALA	0	0.026	0.010	30.915	0.007	0.007	0.000	0.000	0.000	0.000
293	A	291	SER	0	-0.011	-0.012	25.753	0.020	0.020	0.000	0.000	0.000	0.000
294	A	292	ILE	0	-0.083	-0.030	25.656	0.022	0.022	0.000	0.000	0.000	0.000
295	A	293	LYS	1	0.921	0.996	27.856	-0.165	-0.165	0.000	0.000	0.000	0.000

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