FMO DATABASE

FMODB ID: 39RML

Calculation Name: 5EOV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EOV

Chain ID: A

ChEMBL ID:

UniProt ID: P9WJ62

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2136374.628843
FMO2-HF: Nuclear repulsion	2062749.55535
FMO2-HF: Total energy	-73625.073493
FMO2-MP2: Total energy	-73844.59345

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:64:SER)

Summations of interaction energy for fragment #1(A:64:SER)

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.
-25.985	-20.682	7.542	-5.466	-7.378	0.02

Interaction energy analysis for fragmet #1(A:64:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.078 / q_NPA : 0.024

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	66	GLY	0	0.056	0.021	2.886	-4.592	-2.052	0.337	-1.295	-1.582	0.009
4	A	67	ALA	0	0.046	0.009	2.189	-7.196	-6.933	6.068	-2.882	-3.448	0.014
5	A	68	HIS	0	0.024	0.009	3.715	-1.237	-0.636	0.018	-0.166	-0.453	0.000
6	A	69	LYS	1	0.795	0.902	5.798	-1.449	-1.449	0.000	0.000	0.000	0.000
7	A	70	LEU	0	0.033	0.026	7.258	-0.207	-0.207	0.000	0.000	0.000	0.000
8	A	71	VAL	0	0.019	0.016	7.462	-0.114	-0.114	0.000	0.000	0.000	0.000
9	A	72	GLY	0	0.031	0.017	9.733	0.033	0.033	0.000	0.000	0.000	0.000
10	A	73	ALA	0	-0.040	-0.018	11.944	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	74	LEU	0	-0.018	-0.022	10.919	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	75	GLU	-1	-0.839	-0.901	13.156	-0.353	-0.353	0.000	0.000	0.000	0.000
13	A	76	ALA	0	-0.056	-0.016	15.745	0.020	0.020	0.000	0.000	0.000	0.000
14	A	77	PHE	0	-0.069	-0.046	16.677	0.019	0.019	0.000	0.000	0.000	0.000
15	A	78	ALA	0	0.001	0.014	18.500	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	79	ILE	0	-0.039	-0.002	17.044	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	80	ALA	0	0.011	0.011	17.012	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	81	VAL	0	0.027	-0.004	13.479	0.017	0.017	0.000	0.000	0.000	0.000
19	A	82	ALA	0	-0.006	-0.005	16.688	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	83	GLY	0	-0.014	-0.012	18.419	0.053	0.053	0.000	0.000	0.000	0.000
21	A	84	ARG	1	0.789	0.902	18.527	0.308	0.308	0.000	0.000	0.000	0.000
22	A	85	ARG	1	0.875	0.939	18.488	0.263	0.263	0.000	0.000	0.000	0.000
23	A	86	CYS	0	-0.040	-0.025	14.692	0.036	0.036	0.000	0.000	0.000	0.000
24	A	87	LEU	0	0.005	0.010	15.799	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	88	ASP	-1	-0.841	-0.933	9.132	-0.671	-0.671	0.000	0.000	0.000	0.000
26	A	89	ALA	0	-0.003	-0.027	12.719	0.000	0.000	0.000	0.000	0.000	0.000
27	A	90	GLY	0	0.024	-0.016	12.514	0.056	0.056	0.000	0.000	0.000	0.000
28	A	91	ALA	0	0.007	0.044	9.338	0.113	0.113	0.000	0.000	0.000	0.000
29	A	92	SER	0	-0.024	-0.012	8.673	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	93	THR	0	-0.054	-0.026	3.605	-1.211	-0.818	0.005	-0.156	-0.243	-0.001
31	A	94	GLY	0	0.069	0.036	4.905	0.313	0.313	0.000	0.000	0.000	0.000
32	A	95	GLY	0	-0.039	-0.030	2.262	-2.122	-1.368	1.038	-1.053	-0.738	0.003
33	A	96	PHE	0	0.011	-0.004	2.856	1.900	1.402	0.058	0.697	-0.257	-0.001
34	A	97	THR	0	0.038	0.009	6.403	0.071	0.071	0.000	0.000	0.000	0.000
35	A	98	GLU	-1	-0.902	-0.955	3.622	-10.954	-9.704	0.018	-0.611	-0.657	-0.004
36	A	99	VAL	0	-0.005	0.014	4.852	0.412	0.412	0.000	0.000	0.000	0.000
37	A	100	LEU	0	-0.032	-0.021	7.318	0.355	0.355	0.000	0.000	0.000	0.000
38	A	101	LEU	0	-0.031	-0.019	10.051	0.185	0.185	0.000	0.000	0.000	0.000
39	A	102	ASP	-1	-0.920	-0.954	8.107	-2.102	-2.102	0.000	0.000	0.000	0.000
40	A	103	ARG	1	0.734	0.851	10.336	0.952	0.952	0.000	0.000	0.000	0.000
41	A	104	GLY	0	0.022	0.000	12.924	0.144	0.144	0.000	0.000	0.000	0.000
42	A	105	ALA	0	-0.013	0.012	14.310	0.099	0.099	0.000	0.000	0.000	0.000
43	A	106	ALA	0	-0.042	-0.017	16.078	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	107	HIS	0	-0.019	-0.010	17.484	0.022	0.022	0.000	0.000	0.000	0.000
45	A	108	VAL	0	0.004	0.003	11.612	0.020	0.020	0.000	0.000	0.000	0.000
46	A	109	VAL	0	-0.014	0.006	14.982	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	110	ALA	0	0.027	0.007	11.746	0.010	0.010	0.000	0.000	0.000	0.000
48	A	111	ALA	0	-0.013	-0.013	13.491	0.039	0.039	0.000	0.000	0.000	0.000
49	A	112	ASP	-1	-0.862	-0.938	14.094	-0.352	-0.352	0.000	0.000	0.000	0.000
50	A	113	VAL	0	-0.068	-0.041	14.913	0.045	0.045	0.000	0.000	0.000	0.000
51	A	114	GLY	0	-0.034	-0.031	16.258	0.060	0.060	0.000	0.000	0.000	0.000
52	A	115	TYR	0	-0.026	-0.002	14.921	-0.054	-0.054	0.000	0.000	0.000	0.000
53	A	116	GLY	0	0.011	0.013	12.618	0.034	0.034	0.000	0.000	0.000	0.000
54	A	117	GLN	0	-0.004	-0.002	12.698	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	118	LEU	0	0.040	0.026	8.993	-0.119	-0.119	0.000	0.000	0.000	0.000
56	A	119	ALA	0	0.019	0.011	9.474	0.141	0.141	0.000	0.000	0.000	0.000
57	A	120	TRP	0	0.072	0.009	11.206	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	121	SER	0	-0.036	-0.013	10.408	0.061	0.061	0.000	0.000	0.000	0.000
59	A	122	LEU	0	0.010	0.007	7.968	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	123	ARG	1	0.891	0.949	11.797	0.617	0.617	0.000	0.000	0.000	0.000
61	A	124	ASN	0	-0.009	-0.010	14.791	0.090	0.090	0.000	0.000	0.000	0.000
62	A	125	ASP	-1	-0.784	-0.848	14.006	-0.960	-0.960	0.000	0.000	0.000	0.000
63	A	126	PRO	0	0.021	0.007	16.061	0.039	0.039	0.000	0.000	0.000	0.000
64	A	127	ARG	1	0.813	0.888	13.184	1.097	1.097	0.000	0.000	0.000	0.000
65	A	128	VAL	0	-0.031	-0.014	12.396	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	129	VAL	0	0.003	0.007	15.464	0.064	0.064	0.000	0.000	0.000	0.000
67	A	130	VAL	0	0.002	0.001	13.887	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	131	LEU	0	-0.038	-0.014	16.430	0.058	0.058	0.000	0.000	0.000	0.000
69	A	132	GLU	-1	-0.895	-0.939	17.524	-0.298	-0.298	0.000	0.000	0.000	0.000
70	A	133	ARG	1	0.875	0.924	19.195	0.167	0.167	0.000	0.000	0.000	0.000
71	A	134	THR	0	0.038	0.033	20.039	0.019	0.019	0.000	0.000	0.000	0.000
72	A	135	ASN	0	-0.008	-0.019	20.978	0.016	0.016	0.000	0.000	0.000	0.000
73	A	136	ALA	0	0.144	0.072	17.814	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	137	ARG	1	0.854	0.906	19.785	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	138	GLY	0	0.018	0.021	22.875	0.001	0.001	0.000	0.000	0.000	0.000
76	A	139	LEU	0	-0.045	-0.003	18.128	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	140	THR	0	-0.009	-0.028	22.764	0.012	0.012	0.000	0.000	0.000	0.000
78	A	141	PRO	0	0.045	0.015	24.333	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	142	GLU	-1	-0.835	-0.903	25.678	-0.140	-0.140	0.000	0.000	0.000	0.000
80	A	143	ALA	0	-0.069	-0.028	24.118	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	144	ILE	0	-0.032	-0.010	20.286	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	145	GLY	0	0.014	0.021	22.055	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	146	GLY	0	-0.022	-0.015	24.762	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	147	ARG	1	0.835	0.900	23.632	0.106	0.106	0.000	0.000	0.000	0.000
85	A	148	VAL	0	-0.035	-0.008	18.997	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	149	ASP	-1	-0.800	-0.904	20.618	-0.254	-0.254	0.000	0.000	0.000	0.000
87	A	150	LEU	0	-0.007	-0.005	14.706	0.022	0.022	0.000	0.000	0.000	0.000
88	A	151	VAL	0	0.002	0.007	16.554	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	152	VAL	0	0.004	0.015	11.012	0.048	0.048	0.000	0.000	0.000	0.000
90	A	153	ALA	0	0.013	-0.009	13.534	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	154	ASP	-1	-0.781	-0.881	9.424	0.973	0.973	0.000	0.000	0.000	0.000
92	A	155	LEU	0	0.024	0.024	11.981	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	156	SER	0	0.011	-0.011	13.669	0.066	0.066	0.000	0.000	0.000	0.000
94	A	157	PHE	0	-0.028	-0.015	16.107	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	158	ILE	0	-0.011	0.000	18.718	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	159	SER	0	-0.012	-0.011	20.294	0.010	0.010	0.000	0.000	0.000	0.000
97	A	160	LEU	0	0.055	-0.008	17.701	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	161	ALA	0	-0.001	0.003	21.765	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	162	THR	0	-0.091	-0.058	23.883	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	163	VAL	0	0.016	-0.004	19.618	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	164	LEU	0	0.019	0.010	22.056	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	165	PRO	0	0.003	0.007	23.629	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	166	ALA	0	0.014	0.022	23.024	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	167	LEU	0	-0.002	-0.003	18.466	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	168	VAL	0	0.024	0.009	21.851	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	169	GLY	0	-0.034	-0.016	24.794	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	170	CYS	0	-0.049	-0.022	21.734	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	171	ALA	0	0.026	0.031	22.485	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	172	SER	0	0.037	0.020	23.706	0.023	0.023	0.000	0.000	0.000	0.000
110	A	173	ARG	1	0.945	0.955	25.905	0.079	0.079	0.000	0.000	0.000	0.000
111	A	174	ASP	-1	-0.893	-0.935	27.085	-0.153	-0.153	0.000	0.000	0.000	0.000
112	A	175	ALA	0	0.006	0.013	21.909	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	176	ASP	-1	-0.790	-0.860	19.426	-0.144	-0.144	0.000	0.000	0.000	0.000
114	A	177	ILE	0	-0.010	-0.004	18.925	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	178	VAL	0	0.005	-0.009	15.479	0.029	0.029	0.000	0.000	0.000	0.000
116	A	179	PRO	0	-0.022	0.002	15.146	0.008	0.008	0.000	0.000	0.000	0.000
117	A	180	LEU	0	-0.011	-0.002	11.190	0.028	0.028	0.000	0.000	0.000	0.000
118	A	181	VAL	0	0.003	-0.012	14.981	0.005	0.005	0.000	0.000	0.000	0.000
119	A	182	LYS	1	0.836	0.911	12.331	-0.527	-0.527	0.000	0.000	0.000	0.000
120	A	183	PRO	0	0.057	0.016	17.897	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	184	GLN	0	0.003	-0.002	15.946	-0.067	-0.067	0.000	0.000	0.000	0.000
122	A	185	PHE	0	-0.064	-0.034	16.162	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	186	GLU	-1	-0.782	-0.858	21.499	0.131	0.131	0.000	0.000	0.000	0.000
124	A	187	VAL	0	-0.073	-0.009	24.029	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	188	GLY	0	0.045	0.022	26.687	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	189	LYS	1	0.957	0.952	29.210	-0.110	-0.110	0.000	0.000	0.000	0.000
127	A	190	GLY	0	-0.008	-0.009	30.455	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	191	GLN	0	0.015	0.011	28.841	0.004	0.004	0.000	0.000	0.000	0.000
129	A	192	VAL	0	-0.019	0.012	23.841	0.013	0.013	0.000	0.000	0.000	0.000
130	A	193	GLY	0	0.008	0.010	25.920	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	194	PRO	0	0.044	-0.008	26.082	0.015	0.015	0.000	0.000	0.000	0.000
132	A	195	GLY	0	0.025	0.014	23.360	0.016	0.016	0.000	0.000	0.000	0.000
133	A	196	GLY	0	-0.017	0.008	21.687	0.036	0.036	0.000	0.000	0.000	0.000
134	A	197	VAL	0	0.006	0.005	19.818	0.028	0.028	0.000	0.000	0.000	0.000
135	A	198	VAL	0	0.005	0.016	21.978	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	199	HIS	0	0.022	0.001	23.482	0.011	0.011	0.000	0.000	0.000	0.000
137	A	200	ASP	-1	-0.828	-0.917	25.680	0.180	0.180	0.000	0.000	0.000	0.000
138	A	201	PRO	0	0.030	0.013	25.704	0.005	0.005	0.000	0.000	0.000	0.000
139	A	202	GLN	0	0.041	0.010	26.777	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	203	LEU	0	-0.013	0.000	27.228	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	204	ARG	1	0.839	0.935	21.200	-0.314	-0.314	0.000	0.000	0.000	0.000
142	A	205	ALA	0	0.045	0.022	24.139	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	206	ARG	1	0.950	0.961	26.215	-0.148	-0.148	0.000	0.000	0.000	0.000
144	A	207	SER	0	-0.021	-0.016	23.421	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	208	VAL	0	0.006	0.010	21.289	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	209	LEU	0	0.015	0.005	23.833	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	210	ALA	0	-0.026	-0.005	26.995	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	211	VAL	0	0.018	0.009	21.696	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	212	ALA	0	0.014	0.010	25.104	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	213	ARG	1	0.927	0.975	26.392	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	214	ARG	1	0.821	0.913	26.842	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	215	ALA	0	0.018	-0.001	25.043	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	216	GLN	0	-0.014	-0.011	27.077	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	217	GLU	-1	-0.870	-0.924	30.315	0.027	0.027	0.000	0.000	0.000	0.000
155	A	218	LEU	0	-0.057	-0.020	27.080	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	219	GLY	0	-0.012	-0.003	30.467	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	220	TRP	0	-0.053	-0.030	23.906	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	221	HIS	0	0.056	0.032	27.781	0.020	0.020	0.000	0.000	0.000	0.000
159	A	222	SER	0	0.027	0.006	25.197	0.000	0.000	0.000	0.000	0.000	0.000
160	A	223	VAL	0	-0.028	-0.014	24.041	0.000	0.000	0.000	0.000	0.000	0.000
161	A	224	GLY	0	0.038	0.015	22.781	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	225	VAL	0	-0.033	-0.020	20.663	0.003	0.003	0.000	0.000	0.000	0.000
163	A	226	LYS	1	0.911	0.963	16.548	-0.218	-0.218	0.000	0.000	0.000	0.000
164	A	227	ALA	0	0.002	0.012	16.864	0.023	0.023	0.000	0.000	0.000	0.000
165	A	228	SER	0	-0.011	-0.017	11.548	0.010	0.010	0.000	0.000	0.000	0.000
166	A	229	PRO	0	-0.006	-0.002	10.054	0.028	0.028	0.000	0.000	0.000	0.000
167	A	230	LEU	0	-0.041	-0.017	6.983	0.148	0.148	0.000	0.000	0.000	0.000
168	A	231	PRO	0	0.009	0.013	11.209	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	232	GLY	0	0.039	0.009	11.756	0.203	0.203	0.000	0.000	0.000	0.000
170	A	233	PRO	0	-0.003	-0.008	11.499	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	234	SER	0	-0.011	-0.010	13.012	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	235	GLY	0	0.017	0.008	15.574	-0.074	-0.074	0.000	0.000	0.000	0.000
173	A	236	ASN	0	-0.046	-0.022	16.753	-0.089	-0.089	0.000	0.000	0.000	0.000
174	A	237	VAL	0	0.036	0.030	15.812	0.089	0.089	0.000	0.000	0.000	0.000
175	A	238	GLU	-1	-0.847	-0.937	12.459	0.762	0.762	0.000	0.000	0.000	0.000
176	A	239	TYR	0	0.018	-0.003	16.014	0.019	0.019	0.000	0.000	0.000	0.000
177	A	240	PHE	0	0.024	0.021	10.225	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	241	LEU	0	0.009	0.003	16.481	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	242	TRP	0	-0.008	-0.012	19.260	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	243	LEU	0	-0.017	-0.016	20.654	0.007	0.007	0.000	0.000	0.000	0.000
181	A	244	ARG	1	0.826	0.889	22.789	0.101	0.101	0.000	0.000	0.000	0.000
182	A	245	THR	0	-0.040	-0.012	25.529	0.012	0.012	0.000	0.000	0.000	0.000
183	A	246	GLN	0	-0.001	-0.001	28.325	0.000	0.000	0.000	0.000	0.000	0.000
184	A	247	THR	0	-0.022	-0.025	28.179	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	248	ASP	-1	-0.783	-0.848	30.176	-0.059	-0.059	0.000	0.000	0.000	0.000
186	A	249	ARG	1	0.833	0.881	26.833	0.072	0.072	0.000	0.000	0.000	0.000
187	A	250	ALA	0	-0.013	0.004	29.332	0.006	0.006	0.000	0.000	0.000	0.000
188	A	251	LEU	0	-0.012	0.003	26.579	0.004	0.004	0.000	0.000	0.000	0.000
189	A	252	SER	0	0.006	0.007	30.468	0.002	0.002	0.000	0.000	0.000	0.000
190	A	253	ALA	0	0.052	0.015	32.068	0.005	0.005	0.000	0.000	0.000	0.000
191	A	254	LYS	1	1.011	1.000	32.680	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	255	GLY	0	0.012	0.012	31.697	0.006	0.006	0.000	0.000	0.000	0.000
193	A	256	LEU	0	0.010	-0.001	25.804	0.006	0.006	0.000	0.000	0.000	0.000
194	A	257	GLU	-1	-0.928	-0.968	28.095	0.082	0.082	0.000	0.000	0.000	0.000
195	A	258	ASP	-1	-0.857	-0.922	29.531	0.086	0.086	0.000	0.000	0.000	0.000
196	A	259	ALA	0	-0.004	0.003	25.205	0.011	0.011	0.000	0.000	0.000	0.000
197	A	260	VAL	0	-0.021	-0.016	24.654	0.019	0.019	0.000	0.000	0.000	0.000
198	A	261	HIS	0	0.024	0.013	25.283	0.024	0.024	0.000	0.000	0.000	0.000
199	A	262	ARG	1	0.871	0.931	25.456	-0.070	-0.070	0.000	0.000	0.000	0.000
200	A	263	ALA	0	0.017	0.023	21.037	0.020	0.020	0.000	0.000	0.000	0.000
201	A	264	ILE	0	-0.082	-0.055	21.756	0.039	0.039	0.000	0.000	0.000	0.000
202	A	265	SER	0	-0.074	-0.050	23.713	0.020	0.020	0.000	0.000	0.000	0.000
203	A	266	GLU	-1	-0.933	-0.951	20.988	0.184	0.184	0.000	0.000	0.000	0.000
204	A	267	GLY	0	-0.030	-0.002	20.078	0.024	0.024	0.000	0.000	0.000	0.000
205	A	268	PRO	0	-0.032	-0.017	14.743	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:64:SER)