FMO DATABASE

FMODB ID: MVKVZ

Calculation Name: 4IUY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IUY

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3230889.412792
FMO2-HF: Nuclear repulsion	3133722.524827
FMO2-HF: Total energy	-97166.887965
FMO2-MP2: Total energy	-97451.413495

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:2:ASN)

Summations of interaction energy for fragment #1(A:2: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.
-26.687	-22.546	7.698	-3.784	-8.055	0.035

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : -0.002

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	4	PHE	0	-0.007	-0.014	2.057	-11.529	-9.534	6.887	-3.592	-5.290	0.035
4	A	5	ASP	-1	-0.859	-0.922	2.774	-13.814	-11.933	0.763	-0.312	-2.332	-0.001
5	A	6	VAL	0	-0.011	-0.025	3.769	2.380	2.542	0.049	0.121	-0.333	0.001
6	A	7	LYS	1	0.865	0.927	5.682	4.070	4.070	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.858	-0.913	7.466	-2.142	-2.142	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.823	0.934	7.372	3.521	3.521	0.000	0.000	0.000	0.000
9	A	10	TYR	0	0.025	0.006	12.132	-0.098	-0.098	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.013	-0.004	11.137	0.133	0.133	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.000	0.001	15.158	0.021	0.021	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.001	0.004	15.607	0.061	0.061	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.041	-0.004	19.519	0.026	0.026	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.033	0.013	22.502	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.037	0.023	21.945	0.011	0.011	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.007	-0.008	22.929	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.051	-0.019	23.647	0.012	0.012	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.066	0.028	23.219	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.045	0.028	17.984	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.005	-0.002	18.789	-0.051	-0.051	0.000	0.000	0.000	0.000
21	A	22	HIS	1	0.816	0.882	19.011	0.344	0.344	0.000	0.000	0.000	0.000
22	A	23	HIS	0	0.036	0.019	14.306	-0.087	-0.087	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.022	-0.012	14.398	-0.108	-0.108	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.013	-0.006	13.791	-0.163	-0.163	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.802	-0.861	14.472	-0.946	-0.946	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.054	-0.021	9.301	-0.215	-0.215	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.016	-0.020	9.439	-0.369	-0.369	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.015	0.016	9.885	-0.440	-0.440	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.852	0.928	7.959	1.740	1.740	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.921	-0.939	4.854	-5.604	-5.501	-0.001	-0.001	-0.100	0.000
31	A	32	GLY	0	-0.013	-0.008	6.422	-1.078	-1.078	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.040	-0.011	9.104	0.116	0.116	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.001	-0.006	10.475	0.258	0.258	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.000	-0.008	13.407	0.080	0.080	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.001	-0.001	16.664	0.076	0.076	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.011	0.014	19.360	0.029	0.029	0.000	0.000	0.000	0.000
37	A	38	CYS	0	0.004	0.004	21.748	0.038	0.038	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.014	-0.015	25.100	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.862	0.926	27.826	0.163	0.163	0.000	0.000	0.000	0.000
40	A	41	ARG	0	0.056	0.050	30.698	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.050	0.030	28.853	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.829	-0.936	29.362	-0.277	-0.277	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.848	0.896	28.589	0.206	0.206	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.015	-0.002	24.245	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.839	0.906	25.000	0.398	0.398	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.859	-0.887	25.975	-0.397	-0.397	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.028	0.015	19.457	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.788	-0.888	21.304	-0.597	-0.597	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.040	-0.032	21.885	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.032	-0.018	18.830	0.008	0.008	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.018	0.008	16.198	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.820	0.884	17.764	0.603	0.603	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.120	-0.062	20.006	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.927	-0.960	17.457	-0.778	-0.778	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.077	-0.073	13.229	-0.153	-0.153	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.040	-0.003	14.448	-0.161	-0.161	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.043	-0.004	12.323	0.026	0.026	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.010	-0.003	15.440	0.161	0.161	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.015	-0.007	17.186	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.058	-0.039	19.753	0.031	0.031	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.015	-0.007	22.546	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.044	0.019	24.426	0.026	0.026	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.007	-0.008	27.696	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.014	-0.002	27.706	0.011	0.011	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.777	-0.865	30.794	-0.153	-0.153	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.040	0.010	26.687	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.002	-0.029	29.710	0.017	0.017	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.856	-0.891	32.871	-0.154	-0.154	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.829	0.899	31.884	0.093	0.093	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.023	-0.028	32.308	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.047	0.027	32.349	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.020	-0.019	26.911	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.854	0.910	28.345	0.139	0.139	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.895	-0.936	30.228	-0.222	-0.222	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.050	-0.016	25.021	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.039	-0.021	23.597	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.011	-0.018	26.612	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.031	-0.017	28.364	0.002	0.002	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.024	-0.010	22.219	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.751	-0.849	24.978	-0.315	-0.315	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.054	-0.018	26.529	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.897	-0.922	24.900	-0.521	-0.521	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.049	-0.018	24.524	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.047	-0.014	19.553	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.051	-0.048	19.446	0.066	0.066	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.045	-0.023	17.894	-0.096	-0.096	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.792	-0.875	13.837	-0.934	-0.934	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.002	-0.009	11.969	0.112	0.112	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.022	0.010	15.424	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	91	ILE	0	0.018	0.007	13.633	0.076	0.076	0.000	0.000	0.000	0.000
91	A	92	ASN	0	0.002	-0.006	18.159	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.038	-0.048	19.877	0.062	0.062	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.027	0.010	21.823	0.006	0.006	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.036	0.001	25.631	0.030	0.030	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.052	-0.007	27.731	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.044	0.000	31.257	0.017	0.017	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.790	-0.885	33.798	-0.055	-0.055	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.093	-0.055	36.803	0.008	0.008	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.828	0.902	39.372	0.038	0.038	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.812	0.857	42.100	0.007	0.007	0.000	0.000	0.000	0.000
101	A	102	PHE	0	-0.008	-0.021	42.526	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.005	-0.006	44.793	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.800	-0.850	45.728	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.059	-0.050	38.806	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.014	0.008	44.554	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.873	-0.943	43.733	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.864	-0.936	42.775	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.802	-0.878	40.608	-0.048	-0.048	0.000	0.000	0.000	0.000
109	A	110	TRP	0	-0.034	-0.016	39.006	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.853	-0.928	38.126	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.792	0.898	36.649	0.051	0.051	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.044	-0.013	33.692	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.011	-0.009	33.313	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.798	-0.892	33.656	-0.066	-0.066	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.030	-0.028	30.191	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.015	-0.013	28.950	-0.028	-0.028	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.034	-0.010	28.589	0.011	0.011	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.848	0.930	29.743	0.064	0.064	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.044	0.021	28.945	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.013	0.001	25.309	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	122	TRP	0	0.024	0.015	26.110	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.086	-0.049	28.482	0.004	0.004	0.000	0.000	0.000	0.000
123	A	124	CYS	0	-0.008	-0.005	24.586	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.020	0.007	23.881	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.021	0.012	24.916	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.779	-0.871	27.698	-0.162	-0.162	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.033	0.013	20.759	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.013	0.011	23.648	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.059	-0.028	24.900	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	131	HIS	0	-0.038	-0.015	22.233	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.010	0.000	18.108	0.005	0.005	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.017	-0.005	22.961	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.752	0.866	25.599	0.257	0.257	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.006	0.001	22.940	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-1.002	-0.998	22.396	-0.202	-0.202	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.836	0.918	16.287	0.697	0.697	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.906	0.955	17.200	0.091	0.091	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.050	0.021	15.358	-0.095	-0.095	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.033	-0.022	13.968	0.082	0.082	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.028	-0.013	16.071	-0.087	-0.087	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.009	0.009	13.077	0.090	0.090	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.003	-0.024	17.724	-0.096	-0.096	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.037	0.023	17.686	0.052	0.052	0.000	0.000	0.000	0.000
144	A	145	THR	0	0.001	-0.020	21.412	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.018	-0.008	24.063	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.002	-0.004	24.978	0.012	0.012	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.051	-0.024	26.804	0.009	0.009	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.035	-0.038	26.248	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.082	-0.056	26.237	0.010	0.010	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.042	-0.017	29.813	0.010	0.010	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.010	-0.001	32.365	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	153	ASN	0	0.002	-0.009	34.594	0.009	0.009	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.003	-0.001	36.563	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.028	0.022	38.214	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.045	0.041	34.481	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.041	0.016	35.986	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.033	0.014	37.018	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.005	0.021	27.205	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	160	CYS	0	0.002	0.014	32.208	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.014	0.014	32.753	0.008	0.008	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.034	-0.020	31.926	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.842	0.922	25.467	0.045	0.045	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.037	0.017	28.390	0.016	0.016	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.021	0.001	30.397	0.012	0.012	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.034	-0.012	24.595	0.007	0.007	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.823	0.905	25.626	-0.210	-0.210	0.000	0.000	0.000	0.000
167	A	168	HIS	0	-0.062	-0.040	26.523	0.006	0.006	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.013	0.001	27.561	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.019	-0.009	21.931	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.802	-0.868	24.501	0.225	0.225	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.004	-0.002	26.214	0.008	0.008	0.000	0.000	0.000	0.000
172	A	173	MET	0	-0.041	-0.032	24.346	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.009	0.019	22.778	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.023	-0.011	23.827	0.016	0.016	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.860	-0.923	26.630	0.044	0.044	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.020	-0.013	23.645	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.069	0.046	22.327	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.741	0.861	23.281	-0.044	-0.044	0.000	0.000	0.000	0.000
179	A	180	PHE	0	-0.001	-0.004	24.161	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.040	-0.016	20.285	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.007	0.004	19.065	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.026	0.008	14.349	-0.075	-0.075	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.017	0.001	18.299	-0.066	-0.066	0.000	0.000	0.000	0.000
184	A	185	ASN	0	0.001	-0.021	16.410	0.101	0.101	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.020	0.012	19.117	-0.075	-0.075	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.004	0.011	14.642	0.077	0.077	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.015	-0.010	19.033	-0.055	-0.055	0.000	0.000	0.000	0.000
188	A	189	PRO	0	0.041	0.025	20.376	0.035	0.035	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.012	-0.010	22.354	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	TYR	0	-0.021	-0.023	25.265	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	192	MET	0	0.023	0.026	22.042	0.006	0.006	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.002	0.008	24.654	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.010	-0.017	24.473	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.831	-0.927	26.933	-0.153	-0.153	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.088	-0.040	27.003	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.059	-0.035	28.384	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.781	-0.866	31.742	-0.055	-0.055	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.921	-0.952	33.165	-0.043	-0.043	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.091	-0.027	32.482	0.013	0.013	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.057	-0.027	29.280	0.015	0.015	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.033	-0.042	32.308	0.015	0.015	0.000	0.000	0.000	0.000
202	A	203	SER	0	0.003	0.005	34.474	0.008	0.008	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.898	-0.983	37.506	0.011	0.011	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.048	-0.020	39.593	0.009	0.009	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.087	0.055	35.400	0.009	0.009	0.000	0.000	0.000	0.000
206	A	207	GLN	0	-0.016	-0.011	34.687	0.023	0.023	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.045	-0.028	36.348	0.016	0.016	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.021	0.012	32.865	0.014	0.014	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.024	0.036	29.718	0.018	0.018	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.846	0.918	32.592	-0.051	-0.051	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.880	0.948	33.731	-0.097	-0.097	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.067	0.030	27.336	0.018	0.018	0.000	0.000	0.000	0.000
213	A	214	PRO	0	-0.017	0.008	27.780	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.012	-0.004	23.482	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.809	0.908	26.825	-0.161	-0.161	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.976	0.992	22.859	-0.156	-0.156	0.000	0.000	0.000	0.000
217	A	218	PHE	0	0.009	0.002	26.493	0.018	0.018	0.000	0.000	0.000	0.000
218	A	219	VAL	0	-0.063	-0.019	20.729	0.011	0.011	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.834	-0.921	19.408	-0.078	-0.078	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.003	-0.029	17.742	0.033	0.033	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.817	-0.901	14.688	-0.352	-0.352	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.906	-0.939	14.217	0.236	0.236	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.051	-0.040	15.129	0.122	0.122	0.000	0.000	0.000	0.000
224	A	225	ASN	0	0.001	-0.007	10.242	-0.066	-0.066	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.015	0.014	9.211	-0.055	-0.055	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.010	-0.025	9.831	0.169	0.169	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.008	0.002	11.553	0.032	0.032	0.000	0.000	0.000	0.000
228	A	229	LEU	0	0.042	0.026	5.264	0.016	0.016	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.028	0.003	7.671	0.200	0.200	0.000	0.000	0.000	0.000
230	A	231	LEU	0	-0.059	-0.042	9.124	0.011	0.011	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.016	0.018	9.474	-0.099	-0.099	0.000	0.000	0.000	0.000
232	A	233	SER	0	0.000	-0.004	6.176	0.088	0.088	0.000	0.000	0.000	0.000
233	A	234	GLN	0	-0.002	-0.004	6.398	0.903	0.903	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.026	-0.018	6.030	0.123	0.123	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.028	0.020	8.007	-0.151	-0.151	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.014	-0.009	10.817	-0.439	-0.439	0.000	0.000	0.000	0.000
237	A	238	GLY	0	-0.052	-0.020	13.196	-0.117	-0.117	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.032	-0.009	12.908	-0.025	-0.025	0.000	0.000	0.000	0.000
239	A	240	THR	0	0.026	0.018	16.258	-0.106	-0.106	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.020	0.012	19.317	0.023	0.023	0.000	0.000	0.000	0.000
241	A	242	ILE	0	-0.027	-0.004	16.566	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.719	-0.826	20.528	0.137	0.137	0.000	0.000	0.000	0.000
243	A	244	ILE	0	-0.011	-0.002	14.903	0.033	0.033	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.900	0.944	19.033	-0.336	-0.336	0.000	0.000	0.000	0.000
245	A	246	VAL	0	0.003	0.008	17.226	0.061	0.061	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.723	-0.847	20.388	0.197	0.197	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.030	0.019	22.603	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.037	0.008	24.216	0.003	0.003	0.000	0.000	0.000	0.000
249	A	250	HIS	0	-0.003	-0.013	26.340	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.059	-0.049	26.744	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.043	-0.030	28.534	0.012	0.012	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.003	0.018	30.298	0.005	0.005	0.000	0.000	0.000	0.000
253	A	254	PRO	0	-0.058	-0.023	32.635	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)