FMO DATABASE

FMODB ID: JLGV9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2134559.854233
FMO2-HF: Nuclear repulsion	2060935.334647
FMO2-HF: Total energy	-73624.519586
FMO2-MP2: Total energy	-73844.012209

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.
-22.082	-18.758	9.062	-5.498	-6.884	0.017

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 : 0.028

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	0.045	0.014	2.940	-4.951	-2.364	0.214	-1.300	-1.500	0.009
4	A	67	ALA	0	0.070	0.018	2.041	-5.239	-6.390	8.059	-3.510	-3.398	0.006
5	A	68	HIS	0	0.031	0.012	3.492	-0.798	-0.379	0.016	0.014	-0.449	0.000
6	A	69	LYS	1	0.903	0.958	5.757	-1.735	-1.735	0.000	0.000	0.000	0.000
7	A	70	LEU	0	0.034	0.024	7.307	-0.152	-0.152	0.000	0.000	0.000	0.000
8	A	71	VAL	0	0.022	0.018	7.209	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	72	GLY	0	0.039	0.020	9.519	0.060	0.060	0.000	0.000	0.000	0.000
10	A	73	ALA	0	-0.042	-0.019	11.707	0.012	0.012	0.000	0.000	0.000	0.000
11	A	74	LEU	0	-0.025	-0.024	10.843	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	75	GLU	-1	-0.902	-0.953	12.965	-0.408	-0.408	0.000	0.000	0.000	0.000
13	A	76	ALA	0	-0.065	-0.024	15.536	0.030	0.030	0.000	0.000	0.000	0.000
14	A	77	PHE	0	-0.054	-0.037	17.102	0.025	0.025	0.000	0.000	0.000	0.000
15	A	78	ALA	0	-0.003	0.015	18.289	0.000	0.000	0.000	0.000	0.000	0.000
16	A	79	ILE	0	-0.026	-0.001	16.889	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	80	ALA	0	0.001	0.005	16.852	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	81	VAL	0	0.019	-0.007	13.410	0.021	0.021	0.000	0.000	0.000	0.000
19	A	82	ALA	0	-0.008	-0.007	16.586	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	83	GLY	0	-0.012	-0.011	18.355	0.051	0.051	0.000	0.000	0.000	0.000
21	A	84	ARG	1	0.822	0.928	18.602	0.304	0.304	0.000	0.000	0.000	0.000
22	A	85	ARG	1	0.898	0.955	18.643	0.230	0.230	0.000	0.000	0.000	0.000
23	A	86	CYS	0	-0.032	-0.019	14.841	0.030	0.030	0.000	0.000	0.000	0.000
24	A	87	LEU	0	0.002	0.012	15.939	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	88	ASP	-1	-0.834	-0.940	9.320	-0.380	-0.380	0.000	0.000	0.000	0.000
26	A	89	ALA	0	-0.019	-0.030	12.874	0.002	0.002	0.000	0.000	0.000	0.000
27	A	90	GLY	0	0.019	-0.022	12.649	0.042	0.042	0.000	0.000	0.000	0.000
28	A	91	ALA	0	-0.003	0.041	9.427	0.124	0.124	0.000	0.000	0.000	0.000
29	A	92	SER	0	-0.004	-0.002	8.832	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	93	THR	0	-0.057	-0.019	3.494	-1.592	-1.089	0.009	-0.223	-0.289	-0.001
31	A	94	GLY	0	0.067	0.032	4.747	0.259	0.279	-0.001	-0.005	-0.013	0.000
32	A	95	GLY	0	-0.030	-0.037	2.382	-1.709	-0.918	0.717	-0.813	-0.694	0.003
33	A	96	PHE	0	0.018	0.000	3.001	0.970	0.765	0.049	0.403	-0.247	0.000
34	A	97	THR	0	0.045	0.020	6.607	0.007	0.007	0.000	0.000	0.000	0.000
35	A	98	GLU	-1	-0.920	-0.966	4.258	-7.881	-7.521	-0.001	-0.064	-0.294	0.000
36	A	99	VAL	0	0.000	0.023	4.804	0.335	0.335	0.000	0.000	0.000	0.000
37	A	100	LEU	0	-0.032	-0.024	7.259	0.309	0.309	0.000	0.000	0.000	0.000
38	A	101	LEU	0	-0.026	-0.016	10.232	0.171	0.171	0.000	0.000	0.000	0.000
39	A	102	ASP	-1	-0.918	-0.951	7.947	-2.236	-2.236	0.000	0.000	0.000	0.000
40	A	103	ARG	1	0.795	0.900	10.596	0.977	0.977	0.000	0.000	0.000	0.000
41	A	104	GLY	0	0.024	0.001	12.867	0.142	0.142	0.000	0.000	0.000	0.000
42	A	105	ALA	0	-0.012	0.012	14.392	0.098	0.098	0.000	0.000	0.000	0.000
43	A	106	ALA	0	-0.038	-0.019	16.053	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	107	HIS	0	-0.028	-0.020	17.553	0.007	0.007	0.000	0.000	0.000	0.000
45	A	108	VAL	0	0.008	0.011	11.707	0.016	0.016	0.000	0.000	0.000	0.000
46	A	109	VAL	0	-0.001	0.009	15.090	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	110	ALA	0	0.017	0.002	11.826	0.013	0.013	0.000	0.000	0.000	0.000
48	A	111	ALA	0	-0.018	-0.015	13.561	0.029	0.029	0.000	0.000	0.000	0.000
49	A	112	ASP	-1	-0.888	-0.948	14.141	-0.162	-0.162	0.000	0.000	0.000	0.000
50	A	113	VAL	0	-0.058	-0.037	14.928	0.030	0.030	0.000	0.000	0.000	0.000
51	A	114	GLY	0	-0.046	-0.036	16.249	0.053	0.053	0.000	0.000	0.000	0.000
52	A	115	TYR	0	-0.012	0.007	14.548	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	116	GLY	0	0.007	0.010	12.530	0.044	0.044	0.000	0.000	0.000	0.000
54	A	117	GLN	0	0.002	0.001	12.537	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	118	LEU	0	0.051	0.030	9.104	-0.091	-0.091	0.000	0.000	0.000	0.000
56	A	119	ALA	0	0.027	0.006	9.327	0.123	0.123	0.000	0.000	0.000	0.000
57	A	120	TRP	0	0.062	-0.006	11.041	-0.051	-0.051	0.000	0.000	0.000	0.000
58	A	121	SER	0	-0.045	-0.015	10.408	0.039	0.039	0.000	0.000	0.000	0.000
59	A	122	LEU	0	0.036	0.022	7.790	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	123	ARG	1	0.904	0.968	11.712	0.548	0.548	0.000	0.000	0.000	0.000
61	A	124	ASN	0	-0.002	-0.010	14.721	0.092	0.092	0.000	0.000	0.000	0.000
62	A	125	ASP	-1	-0.805	-0.878	13.944	-0.896	-0.896	0.000	0.000	0.000	0.000
63	A	126	PRO	0	0.019	0.009	16.014	0.041	0.041	0.000	0.000	0.000	0.000
64	A	127	ARG	1	0.813	0.904	13.908	0.998	0.998	0.000	0.000	0.000	0.000
65	A	128	VAL	0	-0.027	-0.007	12.444	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	129	VAL	0	0.004	0.006	15.489	0.058	0.058	0.000	0.000	0.000	0.000
67	A	130	VAL	0	-0.006	-0.005	13.897	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	131	LEU	0	-0.042	-0.018	16.433	0.048	0.048	0.000	0.000	0.000	0.000
69	A	132	GLU	-1	-0.887	-0.936	17.540	-0.201	-0.201	0.000	0.000	0.000	0.000
70	A	133	ARG	1	0.863	0.937	19.207	0.122	0.122	0.000	0.000	0.000	0.000
71	A	134	THR	0	0.022	0.021	20.066	0.022	0.022	0.000	0.000	0.000	0.000
72	A	135	ASN	0	0.016	-0.002	21.097	0.013	0.013	0.000	0.000	0.000	0.000
73	A	136	ALA	0	0.136	0.066	17.942	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	137	ARG	1	0.855	0.903	19.895	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	138	GLY	0	0.008	0.016	22.972	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	139	LEU	0	-0.043	-0.009	18.261	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	140	THR	0	0.030	0.016	22.877	0.009	0.009	0.000	0.000	0.000	0.000
78	A	141	PRO	0	0.037	0.008	24.451	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	142	GLU	-1	-0.872	-0.945	25.811	-0.117	-0.117	0.000	0.000	0.000	0.000
80	A	143	ALA	0	-0.066	-0.024	24.142	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	144	ILE	0	-0.037	-0.013	20.471	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	145	GLY	0	0.005	0.020	22.152	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	146	GLY	0	-0.023	-0.017	24.859	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	147	ARG	1	0.862	0.921	23.771	0.093	0.093	0.000	0.000	0.000	0.000
85	A	148	VAL	0	-0.034	-0.007	19.209	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	149	ASP	-1	-0.825	-0.917	20.733	-0.233	-0.233	0.000	0.000	0.000	0.000
87	A	150	LEU	0	-0.010	-0.008	14.709	0.017	0.017	0.000	0.000	0.000	0.000
88	A	151	VAL	0	-0.001	0.006	16.758	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	152	VAL	0	-0.016	0.005	11.227	0.038	0.038	0.000	0.000	0.000	0.000
90	A	153	ALA	0	0.015	-0.009	13.717	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	154	ASP	-1	-0.828	-0.905	9.136	0.993	0.993	0.000	0.000	0.000	0.000
92	A	155	LEU	0	0.004	0.018	12.118	0.004	0.004	0.000	0.000	0.000	0.000
93	A	156	SER	0	0.004	-0.018	13.620	0.051	0.051	0.000	0.000	0.000	0.000
94	A	157	PHE	0	-0.031	-0.018	16.208	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	158	ILE	0	-0.013	-0.001	18.871	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	159	SER	0	-0.012	0.003	20.432	0.010	0.010	0.000	0.000	0.000	0.000
97	A	160	LEU	0	0.057	-0.015	18.099	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	161	ALA	0	0.006	0.013	21.946	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	162	THR	0	-0.085	-0.055	23.924	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	163	VAL	0	0.026	0.002	19.906	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	164	LEU	0	0.022	0.009	22.013	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	165	PRO	0	-0.003	0.003	23.821	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	166	ALA	0	0.017	0.023	23.138	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	167	LEU	0	-0.012	-0.012	18.725	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	168	VAL	0	0.022	0.010	22.035	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	169	GLY	0	-0.034	-0.015	24.994	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	170	CYS	0	-0.043	-0.018	21.901	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	171	ALA	0	0.024	0.031	22.670	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	172	SER	0	0.030	0.003	23.902	0.021	0.021	0.000	0.000	0.000	0.000
110	A	173	ARG	1	0.944	0.955	26.120	0.073	0.073	0.000	0.000	0.000	0.000
111	A	174	ASP	-1	-0.898	-0.936	27.106	-0.146	-0.146	0.000	0.000	0.000	0.000
112	A	175	ALA	0	-0.007	0.001	22.082	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	176	ASP	-1	-0.805	-0.881	19.629	-0.149	-0.149	0.000	0.000	0.000	0.000
114	A	177	ILE	0	-0.011	0.000	19.161	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	178	VAL	0	-0.004	-0.013	15.591	0.023	0.023	0.000	0.000	0.000	0.000
116	A	179	PRO	0	-0.018	0.004	15.389	0.014	0.014	0.000	0.000	0.000	0.000
117	A	180	LEU	0	-0.020	-0.006	11.209	0.006	0.006	0.000	0.000	0.000	0.000
118	A	181	VAL	0	0.008	-0.011	15.109	0.012	0.012	0.000	0.000	0.000	0.000
119	A	182	LYS	1	0.855	0.925	12.028	-0.636	-0.636	0.000	0.000	0.000	0.000
120	A	183	PRO	0	0.056	0.017	17.998	-0.029	-0.029	0.000	0.000	0.000	0.000
121	A	184	GLN	0	-0.004	-0.010	16.036	-0.071	-0.071	0.000	0.000	0.000	0.000
122	A	185	PHE	0	-0.065	-0.036	16.343	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	186	GLU	-1	-0.797	-0.881	21.622	0.147	0.147	0.000	0.000	0.000	0.000
124	A	187	VAL	0	-0.066	-0.006	24.119	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	188	GLY	0	0.043	0.022	26.774	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	189	LYS	1	0.958	0.949	29.279	-0.122	-0.122	0.000	0.000	0.000	0.000
127	A	190	GLY	0	-0.016	-0.008	30.499	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	191	GLN	0	0.015	0.010	28.966	0.002	0.002	0.000	0.000	0.000	0.000
129	A	192	VAL	0	-0.024	0.011	23.933	0.011	0.011	0.000	0.000	0.000	0.000
130	A	193	GLY	0	0.002	0.007	25.983	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	194	PRO	0	0.036	-0.012	26.127	0.017	0.017	0.000	0.000	0.000	0.000
132	A	195	GLY	0	0.033	0.017	23.367	0.014	0.014	0.000	0.000	0.000	0.000
133	A	196	GLY	0	-0.018	0.007	21.688	0.038	0.038	0.000	0.000	0.000	0.000
134	A	197	VAL	0	0.008	0.005	19.934	0.031	0.031	0.000	0.000	0.000	0.000
135	A	198	VAL	0	0.000	0.009	22.056	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	199	HIS	0	0.002	-0.013	23.574	0.008	0.008	0.000	0.000	0.000	0.000
137	A	200	ASP	-1	-0.844	-0.930	25.767	0.169	0.169	0.000	0.000	0.000	0.000
138	A	201	PRO	0	0.037	0.017	25.817	0.005	0.005	0.000	0.000	0.000	0.000
139	A	202	GLN	0	0.041	0.015	26.899	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	203	LEU	0	-0.028	-0.007	27.491	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	204	ARG	1	0.867	0.938	21.363	-0.292	-0.292	0.000	0.000	0.000	0.000
142	A	205	ALA	0	0.049	0.023	24.265	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	206	ARG	1	0.955	0.966	26.346	-0.137	-0.137	0.000	0.000	0.000	0.000
144	A	207	SER	0	-0.006	-0.006	23.513	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	208	VAL	0	0.008	0.011	21.467	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	209	LEU	0	0.010	0.003	23.965	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	210	ALA	0	-0.028	-0.008	27.138	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	211	VAL	0	0.020	0.014	21.854	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	212	ALA	0	0.009	0.001	25.227	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	213	ARG	1	0.957	0.987	26.528	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	214	ARG	1	0.905	0.970	27.150	-0.054	-0.054	0.000	0.000	0.000	0.000
152	A	215	ALA	0	0.015	-0.002	25.262	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	216	GLN	0	-0.012	0.001	27.305	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	217	GLU	-1	-0.959	-0.978	30.540	0.029	0.029	0.000	0.000	0.000	0.000
155	A	218	LEU	0	-0.074	-0.026	27.063	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	219	GLY	0	-0.007	-0.001	30.687	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	220	TRP	0	-0.054	-0.026	24.007	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	221	HIS	0	0.047	0.015	28.021	0.018	0.018	0.000	0.000	0.000	0.000
159	A	222	SER	0	0.029	0.005	25.353	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	223	VAL	0	-0.021	-0.009	24.032	0.000	0.000	0.000	0.000	0.000	0.000
161	A	224	GLY	0	0.034	0.009	22.748	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	225	VAL	0	-0.031	-0.019	20.808	0.006	0.006	0.000	0.000	0.000	0.000
163	A	226	LYS	1	0.973	0.999	15.995	-0.120	-0.120	0.000	0.000	0.000	0.000
164	A	227	ALA	0	0.020	0.020	17.020	0.026	0.026	0.000	0.000	0.000	0.000
165	A	228	SER	0	-0.012	-0.018	11.449	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	229	PRO	0	-0.009	-0.001	10.040	0.036	0.036	0.000	0.000	0.000	0.000
167	A	230	LEU	0	-0.053	-0.027	7.061	0.137	0.137	0.000	0.000	0.000	0.000
168	A	231	PRO	0	0.017	0.016	11.209	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	232	GLY	0	0.031	0.007	11.765	0.209	0.209	0.000	0.000	0.000	0.000
170	A	233	PRO	0	-0.008	-0.010	11.531	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	234	SER	0	0.002	-0.007	13.017	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	235	GLY	0	0.007	0.007	15.576	-0.075	-0.075	0.000	0.000	0.000	0.000
173	A	236	ASN	0	-0.035	-0.013	16.855	-0.097	-0.097	0.000	0.000	0.000	0.000
174	A	237	VAL	0	0.032	0.029	15.903	0.084	0.084	0.000	0.000	0.000	0.000
175	A	238	GLU	-1	-0.877	-0.943	12.901	0.742	0.742	0.000	0.000	0.000	0.000
176	A	239	TYR	0	0.019	0.011	16.150	0.008	0.008	0.000	0.000	0.000	0.000
177	A	240	PHE	0	0.022	0.019	10.475	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	241	LEU	0	-0.007	-0.003	16.633	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	242	TRP	0	-0.019	-0.020	19.407	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	243	LEU	0	-0.006	-0.010	20.807	0.007	0.007	0.000	0.000	0.000	0.000
181	A	244	ARG	1	0.843	0.903	23.038	0.101	0.101	0.000	0.000	0.000	0.000
182	A	245	THR	0	-0.036	-0.011	25.778	0.012	0.012	0.000	0.000	0.000	0.000
183	A	246	GLN	0	0.008	0.002	28.566	0.000	0.000	0.000	0.000	0.000	0.000
184	A	247	THR	0	-0.033	-0.023	28.237	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	248	ASP	-1	-0.812	-0.895	30.202	-0.069	-0.069	0.000	0.000	0.000	0.000
186	A	249	ARG	1	0.882	0.939	26.259	0.088	0.088	0.000	0.000	0.000	0.000
187	A	250	ALA	0	-0.021	-0.002	29.327	0.005	0.005	0.000	0.000	0.000	0.000
188	A	251	LEU	0	-0.020	0.002	26.708	0.003	0.003	0.000	0.000	0.000	0.000
189	A	252	SER	0	0.013	0.014	30.597	0.004	0.004	0.000	0.000	0.000	0.000
190	A	253	ALA	0	0.056	0.015	32.225	0.004	0.004	0.000	0.000	0.000	0.000
191	A	254	LYS	1	1.011	0.996	32.834	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	255	GLY	0	0.013	0.013	31.797	0.005	0.005	0.000	0.000	0.000	0.000
193	A	256	LEU	0	0.007	-0.001	25.904	0.004	0.004	0.000	0.000	0.000	0.000
194	A	257	GLU	-1	-0.946	-0.976	28.250	0.074	0.074	0.000	0.000	0.000	0.000
195	A	258	ASP	-1	-0.877	-0.938	29.683	0.065	0.065	0.000	0.000	0.000	0.000
196	A	259	ALA	0	-0.014	-0.003	25.278	0.009	0.009	0.000	0.000	0.000	0.000
197	A	260	VAL	0	-0.020	-0.015	24.806	0.016	0.016	0.000	0.000	0.000	0.000
198	A	261	HIS	0	0.027	0.013	25.431	0.023	0.023	0.000	0.000	0.000	0.000
199	A	262	ARG	1	0.898	0.955	25.137	-0.044	-0.044	0.000	0.000	0.000	0.000
200	A	263	ALA	0	0.023	0.026	21.173	0.016	0.016	0.000	0.000	0.000	0.000
201	A	264	ILE	0	-0.098	-0.060	21.901	0.035	0.035	0.000	0.000	0.000	0.000
202	A	265	SER	0	-0.069	-0.051	23.725	0.021	0.021	0.000	0.000	0.000	0.000
203	A	266	GLU	-1	-0.985	-0.978	21.001	0.129	0.129	0.000	0.000	0.000	0.000
204	A	267	GLY	0	-0.037	-0.002	20.080	0.022	0.022	0.000	0.000	0.000	0.000
205	A	268	PRO	0	-0.036	-0.021	14.815	-0.027	-0.027	0.000	0.000	0.000	0.000

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