FMO DATABASE

FMODB ID: VQMK1

Calculation Name: 2DFU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DFU

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SK43

Base Structure: X-ray

Registration Date: 2023-09-24

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3289729.708807
FMO2-HF: Nuclear repulsion	3193186.727233
FMO2-HF: Total energy	-96542.981574
FMO2-MP2: Total energy	-96828.992403

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:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-24.641	-19.125	17.612	-10.053	-13.078	-0.058

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.022

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	3	ILE	0	0.028	0.019	2.420	-1.415	2.755	0.505	-1.947	-2.729	0.009
4	A	4	LEU	0	-0.030	-0.029	4.503	-0.465	-0.395	-0.001	-0.015	-0.055	0.000
5	A	5	ARG	1	0.911	0.959	8.229	0.451	0.451	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.020	-0.027	11.036	-0.092	-0.092	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.043	0.018	14.269	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.856	-0.908	17.824	0.167	0.167	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.063	-0.039	16.138	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.788	0.869	13.929	-0.346	-0.346	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.061	0.026	8.439	-0.157	-0.157	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.026	0.010	8.241	0.065	0.065	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.024	0.024	2.956	-1.616	-0.481	0.506	-0.298	-1.344	0.000
14	A	14	LEU	0	-0.065	-0.031	4.729	-0.371	-0.247	-0.001	-0.008	-0.114	0.000
15	A	15	GLU	-1	-0.885	-0.939	4.603	3.426	3.744	-0.001	-0.014	-0.303	0.000
16	A	16	GLY	0	-0.027	-0.014	7.234	-0.184	-0.184	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.993	-1.004	10.227	0.141	0.141	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.004	0.001	10.912	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.011	0.016	9.289	0.134	0.134	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.012	-0.018	7.537	-0.195	-0.195	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.740	-0.823	8.794	0.884	0.884	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.049	-0.034	6.329	0.192	0.192	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.995	-0.988	9.748	0.337	0.337	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.036	0.019	11.302	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.018	-0.035	7.989	0.367	0.367	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.040	0.020	4.478	-0.271	-0.064	0.012	-0.075	-0.143	0.000
27	A	27	GLY	0	-0.019	0.017	5.343	-0.350	-0.300	-0.001	-0.002	-0.047	0.000
28	A	28	ASN	0	0.011	-0.009	7.432	0.605	0.605	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.038	0.020	8.175	-0.096	-0.096	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.038	-0.039	10.344	-0.203	-0.203	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.014	-0.002	13.068	-0.122	-0.122	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.808	0.905	14.521	-0.603	-0.603	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.967	0.981	13.408	-0.452	-0.452	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.030	-0.019	13.530	-0.107	-0.107	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.840	-0.896	13.783	0.403	0.403	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.000	-0.019	11.917	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.026	-0.029	14.354	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.013	0.000	17.634	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.054	0.000	13.930	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.010	-0.009	17.382	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.013	-0.005	11.715	0.031	0.031	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.054	-0.022	14.171	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.043	0.025	13.736	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.003	0.011	9.639	0.135	0.135	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.004	-0.010	10.979	-0.108	-0.108	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.068	-0.033	13.523	0.071	0.071	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.016	0.014	16.688	0.030	0.030	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.072	-0.060	18.602	0.044	0.044	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.796	0.865	21.123	0.309	0.309	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.022	0.016	19.854	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.012	-0.004	21.213	0.040	0.040	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.010	0.002	21.390	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.040	0.026	22.092	0.040	0.040	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.022	-0.001	24.510	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.917	0.946	25.948	0.212	0.212	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.051	0.005	21.514	0.039	0.039	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.058	0.053	19.031	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.924	0.981	25.404	0.338	0.338	0.000	0.000	0.000	0.000
59	A	72	LEU	0	0.000	-0.031	30.552	0.001	0.001	0.000	0.000	0.000	0.000
60	A	73	PRO	0	-0.048	0.000	30.004	0.014	0.014	0.000	0.000	0.000	0.000
61	A	74	LYS	1	0.988	0.991	31.559	0.185	0.185	0.000	0.000	0.000	0.000
62	A	75	GLU	-1	-0.935	-0.972	29.884	-0.214	-0.214	0.000	0.000	0.000	0.000
63	A	76	PRO	0	0.030	0.017	25.540	0.007	0.007	0.000	0.000	0.000	0.000
64	A	77	GLY	0	-0.002	0.015	27.704	0.014	0.014	0.000	0.000	0.000	0.000
65	A	78	LEU	0	0.000	-0.016	24.777	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	79	PHE	0	-0.023	-0.019	25.913	0.032	0.032	0.000	0.000	0.000	0.000
67	A	80	LEU	0	0.005	0.001	25.925	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	81	LYS	1	0.787	0.896	23.534	0.330	0.330	0.000	0.000	0.000	0.000
69	A	82	GLY	0	0.036	0.017	24.928	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	83	PRO	0	0.043	-0.007	22.198	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	84	ASN	0	-0.069	-0.035	23.153	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	85	ALA	0	-0.013	-0.004	24.257	0.008	0.008	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.020	-0.001	18.356	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	87	ALA	0	-0.026	-0.004	20.702	0.040	0.040	0.000	0.000	0.000	0.000
75	A	88	ARG	1	0.936	0.950	18.490	0.081	0.081	0.000	0.000	0.000	0.000
76	A	89	PRO	0	-0.009	0.018	14.706	0.010	0.010	0.000	0.000	0.000	0.000
77	A	90	GLY	0	0.016	-0.005	17.793	0.044	0.044	0.000	0.000	0.000	0.000
78	A	91	ASN	0	-0.003	-0.008	16.317	-0.081	-0.081	0.000	0.000	0.000	0.000
79	A	92	PRO	0	0.012	-0.011	13.193	0.031	0.031	0.000	0.000	0.000	0.000
80	A	93	ARG	1	0.877	0.945	15.292	-0.047	-0.047	0.000	0.000	0.000	0.000
81	A	94	ASP	-1	-0.904	-0.959	18.329	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	95	PRO	0	0.014	0.042	19.263	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	96	TRP	0	-0.023	-0.042	21.036	0.001	0.001	0.000	0.000	0.000	0.000
84	A	97	GLY	0	0.005	0.029	24.349	0.004	0.004	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.025	-0.031	20.814	0.001	0.001	0.000	0.000	0.000	0.000
86	A	99	ALA	0	-0.007	0.003	21.166	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.895	-0.918	21.938	-0.139	-0.139	0.000	0.000	0.000	0.000
88	A	101	PRO	0	-0.020	-0.027	23.897	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	102	VAL	0	0.012	0.021	25.566	0.004	0.004	0.000	0.000	0.000	0.000
90	A	103	PRO	0	0.013	0.007	27.938	0.004	0.004	0.000	0.000	0.000	0.000
91	A	104	TYR	0	0.017	0.023	31.644	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	105	PRO	0	0.062	0.019	32.836	0.013	0.013	0.000	0.000	0.000	0.000
93	A	106	PHE	0	0.027	-0.002	35.624	0.004	0.004	0.000	0.000	0.000	0.000
94	A	107	PHE	0	-0.068	-0.049	33.789	0.006	0.006	0.000	0.000	0.000	0.000
95	A	108	THR	0	-0.038	-0.045	35.255	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	109	GLU	-1	-0.975	-0.996	38.680	-0.095	-0.095	0.000	0.000	0.000	0.000
97	A	110	GLU	-1	-0.925	-0.945	36.524	-0.143	-0.143	0.000	0.000	0.000	0.000
98	A	111	LEU	0	-0.021	-0.001	30.926	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	112	HIS	0	-0.049	-0.049	30.578	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	113	TYR	0	0.008	0.003	25.744	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	114	GLU	-1	-0.902	-0.960	24.637	-0.287	-0.287	0.000	0.000	0.000	0.000
102	A	115	GLY	0	-0.004	0.014	20.870	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	116	GLU	-1	-0.874	-0.962	18.817	-0.456	-0.456	0.000	0.000	0.000	0.000
104	A	117	LEU	0	0.016	0.025	11.691	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	118	ALA	0	-0.023	-0.016	13.922	0.109	0.109	0.000	0.000	0.000	0.000
106	A	119	VAL	0	0.004	-0.005	12.265	-0.222	-0.222	0.000	0.000	0.000	0.000
107	A	120	VAL	0	-0.001	0.007	10.685	0.224	0.224	0.000	0.000	0.000	0.000
108	A	121	VAL	0	0.003	-0.008	11.537	-0.166	-0.166	0.000	0.000	0.000	0.000
109	A	122	GLY	0	0.019	0.011	11.266	0.045	0.045	0.000	0.000	0.000	0.000
110	A	123	ASP	-1	-0.883	-0.936	12.119	-0.336	-0.336	0.000	0.000	0.000	0.000
111	A	124	ARG	1	0.759	0.839	14.772	0.157	0.157	0.000	0.000	0.000	0.000
112	A	125	MET	0	-0.020	0.010	17.744	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	126	ARG	1	0.940	0.961	20.274	0.190	0.190	0.000	0.000	0.000	0.000
114	A	127	HIS	0	-0.074	-0.045	23.991	0.003	0.003	0.000	0.000	0.000	0.000
115	A	128	VAL	0	0.026	0.027	19.424	0.018	0.018	0.000	0.000	0.000	0.000
116	A	129	PRO	0	-0.028	0.005	22.503	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	130	PRO	0	0.095	0.028	21.332	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	131	GLU	-1	-0.912	-0.975	19.692	-0.350	-0.350	0.000	0.000	0.000	0.000
119	A	132	LYS	1	0.915	0.955	18.317	0.269	0.269	0.000	0.000	0.000	0.000
120	A	133	ALA	0	-0.025	0.007	17.261	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	134	LEU	0	0.025	-0.017	12.707	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	135	ASP	-1	-0.939	-0.952	12.084	-0.760	-0.760	0.000	0.000	0.000	0.000
123	A	136	HIS	0	-0.010	0.015	12.199	0.053	0.053	0.000	0.000	0.000	0.000
124	A	137	VAL	0	-0.044	-0.015	9.390	0.086	0.086	0.000	0.000	0.000	0.000
125	A	138	LEU	0	0.008	0.018	6.944	-0.090	-0.090	0.000	0.000	0.000	0.000
126	A	139	GLY	0	0.031	-0.024	6.685	-0.933	-0.933	0.000	0.000	0.000	0.000
127	A	140	TYR	0	-0.021	-0.002	7.263	0.926	0.926	0.000	0.000	0.000	0.000
128	A	141	THR	0	0.007	-0.018	8.457	-0.351	-0.351	0.000	0.000	0.000	0.000
129	A	142	VAL	0	-0.004	0.012	11.079	0.101	0.101	0.000	0.000	0.000	0.000
130	A	143	ALA	0	0.026	-0.009	14.282	0.050	0.050	0.000	0.000	0.000	0.000
131	A	144	VAL	0	-0.004	0.005	17.873	0.012	0.012	0.000	0.000	0.000	0.000
132	A	145	ASP	-1	-0.728	-0.844	21.446	-0.307	-0.307	0.000	0.000	0.000	0.000
133	A	146	ILE	0	-0.013	0.003	23.864	0.024	0.024	0.000	0.000	0.000	0.000
134	A	147	THR	0	0.026	0.029	26.966	0.005	0.005	0.000	0.000	0.000	0.000
135	A	148	ALA	0	-0.028	0.006	30.095	0.009	0.009	0.000	0.000	0.000	0.000
136	A	149	ARG	1	0.931	0.926	31.783	0.216	0.216	0.000	0.000	0.000	0.000
137	A	150	ASP	-1	-0.754	-0.838	35.426	-0.135	-0.135	0.000	0.000	0.000	0.000
138	A	151	VAL	0	-0.036	-0.051	36.304	0.005	0.005	0.000	0.000	0.000	0.000
139	A	152	GLN	0	0.014	0.031	31.728	0.005	0.005	0.000	0.000	0.000	0.000
140	A	153	LYS	1	0.875	0.944	36.469	0.153	0.153	0.000	0.000	0.000	0.000
141	A	154	LYS	1	0.900	0.968	39.560	0.115	0.115	0.000	0.000	0.000	0.000
142	A	155	ASP	-1	-0.773	-0.874	38.401	-0.124	-0.124	0.000	0.000	0.000	0.000
143	A	156	LEU	0	0.008	0.015	40.032	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	157	GLN	0	0.009	-0.011	35.037	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	158	TRP	0	0.021	0.007	30.132	0.002	0.002	0.000	0.000	0.000	0.000
146	A	159	VAL	0	0.051	0.025	32.119	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	160	ARG	1	0.851	0.915	32.059	0.115	0.115	0.000	0.000	0.000	0.000
148	A	161	ALA	0	-0.006	0.001	33.259	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	162	LYS	1	0.812	0.885	27.136	0.281	0.281	0.000	0.000	0.000	0.000
150	A	163	SER	0	0.027	0.016	27.745	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	164	ALA	0	-0.017	0.028	29.019	0.013	0.013	0.000	0.000	0.000	0.000
152	A	165	ASP	-1	-0.810	-0.922	28.064	-0.156	-0.156	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.811	0.897	24.955	0.155	0.155	0.000	0.000	0.000	0.000
154	A	167	PHE	0	-0.038	-0.022	25.626	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	168	LEU	0	0.017	-0.006	19.856	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	169	PRO	0	-0.002	0.021	20.596	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	170	LEU	0	0.006	-0.010	14.814	-0.037	-0.037	0.000	0.000	0.000	0.000
158	A	171	GLY	0	0.034	0.013	12.941	0.079	0.079	0.000	0.000	0.000	0.000
159	A	172	PRO	0	-0.052	-0.026	10.980	-0.055	-0.055	0.000	0.000	0.000	0.000
160	A	173	TRP	0	0.044	-0.017	7.409	0.392	0.392	0.000	0.000	0.000	0.000
161	A	174	LEU	0	-0.042	0.012	5.274	0.090	0.090	0.000	0.000	0.000	0.000
162	A	175	GLU	-1	-0.768	-0.862	2.069	-18.670	-17.481	4.414	-2.859	-2.744	-0.039
163	A	176	THR	0	0.030	-0.004	1.879	-4.412	-7.420	12.046	-4.434	-4.605	-0.028
164	A	177	ASP	-1	-0.999	-0.982	2.768	0.694	1.882	0.134	-0.397	-0.926	0.000
165	A	178	LEU	0	-0.002	-0.007	4.317	0.118	0.191	-0.001	-0.004	-0.068	0.000
166	A	179	ASN	0	0.024	0.016	7.384	0.218	0.218	0.000	0.000	0.000	0.000
167	A	180	PRO	0	0.039	0.021	11.047	0.079	0.079	0.000	0.000	0.000	0.000
168	A	181	GLN	0	-0.036	-0.021	12.789	0.061	0.061	0.000	0.000	0.000	0.000
169	A	182	ASP	-1	-0.955	-0.990	14.000	-0.459	-0.459	0.000	0.000	0.000	0.000
170	A	183	THR	0	0.028	0.018	11.793	0.008	0.008	0.000	0.000	0.000	0.000
171	A	184	TRP	0	0.003	0.009	14.430	0.108	0.108	0.000	0.000	0.000	0.000
172	A	185	VAL	0	-0.002	0.002	15.557	-0.086	-0.086	0.000	0.000	0.000	0.000
173	A	186	ARG	1	0.804	0.876	17.657	0.512	0.512	0.000	0.000	0.000	0.000
174	A	187	THR	0	0.001	0.000	19.578	-0.044	-0.044	0.000	0.000	0.000	0.000
175	A	188	TYR	0	0.013	-0.001	20.158	0.030	0.030	0.000	0.000	0.000	0.000
176	A	189	VAL	0	0.022	0.006	24.343	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	190	ASN	0	-0.075	-0.065	27.310	0.013	0.013	0.000	0.000	0.000	0.000
178	A	191	GLY	0	0.023	0.013	26.542	0.014	0.014	0.000	0.000	0.000	0.000
179	A	192	THR	0	-0.045	-0.009	27.561	0.006	0.006	0.000	0.000	0.000	0.000
180	A	193	LEU	0	0.010	0.013	23.532	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	194	ARG	1	0.851	0.925	25.682	0.221	0.221	0.000	0.000	0.000	0.000
182	A	195	GLN	0	0.004	0.021	23.538	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	196	GLU	-1	-0.841	-0.921	21.936	-0.338	-0.338	0.000	0.000	0.000	0.000
184	A	197	GLY	0	-0.014	0.010	21.097	0.031	0.031	0.000	0.000	0.000	0.000
185	A	198	HIS	0	0.030	0.027	17.743	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	199	THR	0	0.028	-0.018	15.389	0.061	0.061	0.000	0.000	0.000	0.000
187	A	200	SER	0	0.023	0.022	18.410	0.026	0.026	0.000	0.000	0.000	0.000
188	A	201	GLN	0	-0.121	-0.071	20.156	0.066	0.066	0.000	0.000	0.000	0.000
189	A	202	MET	0	-0.027	0.010	17.173	0.024	0.024	0.000	0.000	0.000	0.000
190	A	203	ILE	0	-0.143	-0.063	22.541	0.023	0.023	0.000	0.000	0.000	0.000
191	A	204	PHE	0	0.002	0.001	23.649	0.022	0.022	0.000	0.000	0.000	0.000
192	A	205	SER	0	0.007	0.001	19.099	-0.049	-0.049	0.000	0.000	0.000	0.000
193	A	206	VAL	0	0.068	0.007	14.478	0.026	0.026	0.000	0.000	0.000	0.000
194	A	207	ALA	0	-0.013	-0.007	17.400	0.013	0.013	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.865	-0.941	18.383	-0.332	-0.332	0.000	0.000	0.000	0.000
196	A	209	ILE	0	-0.017	0.000	19.957	0.041	0.041	0.000	0.000	0.000	0.000
197	A	210	LEU	0	0.015	0.001	15.262	0.042	0.042	0.000	0.000	0.000	0.000
198	A	211	SER	0	-0.028	-0.007	19.974	0.048	0.048	0.000	0.000	0.000	0.000
199	A	212	TYR	0	0.032	0.022	22.466	0.031	0.031	0.000	0.000	0.000	0.000
200	A	213	ILE	0	0.019	0.018	21.318	0.031	0.031	0.000	0.000	0.000	0.000
201	A	214	SER	0	-0.021	-0.017	22.339	0.032	0.032	0.000	0.000	0.000	0.000
202	A	215	THR	0	-0.055	-0.030	24.374	0.032	0.032	0.000	0.000	0.000	0.000
203	A	216	PHE	0	-0.050	-0.032	27.666	0.023	0.023	0.000	0.000	0.000	0.000
204	A	217	MET	0	-0.056	-0.013	24.854	0.011	0.011	0.000	0.000	0.000	0.000
205	A	218	THR	0	-0.010	-0.005	23.023	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	219	LEU	0	-0.022	0.006	18.989	0.014	0.014	0.000	0.000	0.000	0.000
207	A	220	GLU	-1	-0.790	-0.896	19.682	-0.188	-0.188	0.000	0.000	0.000	0.000
208	A	221	PRO	0	-0.004	-0.005	14.886	-0.054	-0.054	0.000	0.000	0.000	0.000
209	A	222	LEU	0	-0.011	-0.020	11.625	0.061	0.061	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.702	-0.802	14.662	-0.320	-0.320	0.000	0.000	0.000	0.000
211	A	224	VAL	0	-0.007	-0.006	15.130	-0.091	-0.091	0.000	0.000	0.000	0.000
212	A	225	VAL	0	-0.026	-0.017	16.438	0.093	0.093	0.000	0.000	0.000	0.000
213	A	226	LEU	0	-0.006	-0.004	16.994	-0.099	-0.099	0.000	0.000	0.000	0.000
214	A	227	THR	0	-0.007	-0.033	16.669	0.046	0.046	0.000	0.000	0.000	0.000
215	A	228	GLY	0	0.058	0.046	19.621	0.020	0.020	0.000	0.000	0.000	0.000
216	A	229	THR	0	-0.049	-0.023	21.064	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	230	PRO	0	-0.002	-0.010	21.539	0.031	0.031	0.000	0.000	0.000	0.000
218	A	231	GLU	-1	-0.920	-0.957	24.461	-0.219	-0.219	0.000	0.000	0.000	0.000
219	A	232	GLY	0	0.044	-0.006	26.729	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	233	VAL	0	-0.068	-0.023	27.338	0.003	0.003	0.000	0.000	0.000	0.000
221	A	234	GLY	0	-0.007	0.002	29.256	0.018	0.018	0.000	0.000	0.000	0.000
222	A	235	ALA	0	-0.028	-0.016	31.142	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	236	LEU	0	-0.008	-0.005	28.223	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	237	ARG	1	0.902	0.937	32.381	0.137	0.137	0.000	0.000	0.000	0.000
225	A	238	PRO	0	0.007	-0.003	32.964	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	239	GLY	0	-0.042	-0.015	32.272	0.006	0.006	0.000	0.000	0.000	0.000
227	A	240	ASP	-1	-0.826	-0.887	29.525	-0.169	-0.169	0.000	0.000	0.000	0.000
228	A	241	ARG	1	0.921	0.964	26.148	0.128	0.128	0.000	0.000	0.000	0.000
229	A	242	LEU	0	-0.029	-0.024	23.517	0.000	0.000	0.000	0.000	0.000	0.000
230	A	243	GLU	-1	-0.910	-0.956	19.565	-0.325	-0.325	0.000	0.000	0.000	0.000
231	A	244	VAL	0	0.003	0.002	17.246	0.015	0.015	0.000	0.000	0.000	0.000
232	A	245	ALA	0	0.015	0.009	15.462	-0.068	-0.068	0.000	0.000	0.000	0.000
233	A	246	VAL	0	0.021	0.011	11.675	0.053	0.053	0.000	0.000	0.000	0.000
234	A	247	GLU	-1	-0.826	-0.905	11.709	-0.715	-0.715	0.000	0.000	0.000	0.000
235	A	248	GLY	0	0.032	0.015	8.400	-0.073	-0.073	0.000	0.000	0.000	0.000
236	A	249	VAL	0	-0.017	0.011	6.657	-0.718	-0.718	0.000	0.000	0.000	0.000
237	A	250	GLY	0	-0.011	-0.022	8.276	-0.189	-0.189	0.000	0.000	0.000	0.000
238	A	251	THR	0	0.010	0.001	10.972	0.036	0.036	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.056	0.016	14.656	0.034	0.034	0.000	0.000	0.000	0.000
240	A	253	PHE	0	0.027	0.012	16.259	0.050	0.050	0.000	0.000	0.000	0.000
241	A	254	THR	0	0.047	0.008	19.677	0.014	0.014	0.000	0.000	0.000	0.000
242	A	255	LEU	0	-0.009	0.000	22.755	0.010	0.010	0.000	0.000	0.000	0.000
243	A	256	ILE	0	0.009	0.028	26.524	0.001	0.001	0.000	0.000	0.000	0.000
244	A	257	GLY	0	0.020	0.010	29.674	0.012	0.012	0.000	0.000	0.000	0.000
245	A	258	PRO	0	-0.001	-0.032	31.763	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	259	LYS	1	0.877	0.965	35.271	0.106	0.106	0.000	0.000	0.000	0.000
247	A	260	GLU	-1	-0.916	-0.949	34.560	-0.103	-0.103	0.000	0.000	0.000	0.000
248	A	261	GLU	-1	-0.958	-0.990	38.188	-0.064	-0.064	0.000	0.000	0.000	0.000
249	A	262	ARG	1	0.851	0.907	40.957	0.066	0.066	0.000	0.000	0.000	0.000
250	A	263	PRO	0	0.039	0.023	40.319	0.002	0.002	0.000	0.000	0.000	0.000
251	A	264	TRP	0	-0.008	0.019	41.244	0.003	0.003	0.000	0.000	0.000	0.000

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