FMO DATABASE

FMODB ID: LZ4V9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2146777.572787
FMO2-HF: Nuclear repulsion	2073152.279771
FMO2-HF: Total energy	-73625.293016
FMO2-MP2: Total energy	-73844.872719

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.
-43.695	-34.974	10.259	-9.244	-9.735	-0.055

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 : 0.034 / q_NPA : 0.008

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	0.055	0.028	3.668	-3.275	-1.302	-0.005	-0.988	-0.980	0.003
4	A	67	ALA	0	0.052	0.023	2.181	-5.853	-3.818	2.977	-2.312	-2.700	0.017
5	A	68	HIS	0	0.006	0.000	4.103	-1.133	-0.672	0.007	-0.152	-0.316	0.000
6	A	69	LYS	1	0.783	0.880	6.079	-1.473	-1.473	0.000	0.000	0.000	0.000
7	A	70	LEU	0	0.022	0.022	7.571	-0.189	-0.189	0.000	0.000	0.000	0.000
8	A	71	VAL	0	0.002	0.001	7.194	-0.152	-0.152	0.000	0.000	0.000	0.000
9	A	72	GLY	0	0.028	0.015	9.549	0.024	0.024	0.000	0.000	0.000	0.000
10	A	73	ALA	0	-0.038	-0.013	12.027	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	74	LEU	0	-0.005	-0.009	10.971	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	75	GLU	-1	-0.825	-0.887	13.232	-0.456	-0.456	0.000	0.000	0.000	0.000
13	A	76	ALA	0	-0.041	-0.014	15.575	0.021	0.021	0.000	0.000	0.000	0.000
14	A	77	PHE	0	-0.074	-0.040	17.411	0.031	0.031	0.000	0.000	0.000	0.000
15	A	78	ALA	0	-0.007	0.005	18.601	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	79	ILE	0	-0.039	-0.007	16.851	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	80	ALA	0	0.012	0.008	16.606	-0.064	-0.064	0.000	0.000	0.000	0.000
18	A	81	VAL	0	-0.003	-0.014	13.164	0.034	0.034	0.000	0.000	0.000	0.000
19	A	82	ALA	0	0.022	0.009	16.483	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	83	GLY	0	-0.024	-0.010	18.254	0.065	0.065	0.000	0.000	0.000	0.000
21	A	84	ARG	1	0.768	0.882	17.977	0.353	0.353	0.000	0.000	0.000	0.000
22	A	85	ARG	1	0.856	0.909	18.086	0.283	0.283	0.000	0.000	0.000	0.000
23	A	86	CYS	0	-0.044	-0.023	14.517	0.032	0.032	0.000	0.000	0.000	0.000
24	A	87	LEU	0	-0.013	-0.005	15.620	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	88	ASP	-1	-0.778	-0.883	9.116	-0.473	-0.473	0.000	0.000	0.000	0.000
26	A	89	ALA	0	0.002	-0.016	12.677	0.012	0.012	0.000	0.000	0.000	0.000
27	A	90	GLY	0	0.000	-0.032	13.036	0.049	0.049	0.000	0.000	0.000	0.000
28	A	91	ALA	0	0.027	0.062	9.742	0.185	0.185	0.000	0.000	0.000	0.000
29	A	92	SER	0	-0.059	-0.047	9.962	-0.100	-0.100	0.000	0.000	0.000	0.000
30	A	93	THR	0	-0.059	-0.034	4.704	0.668	0.745	-0.001	-0.004	-0.073	0.000
31	A	94	GLY	0	0.082	0.042	5.097	0.174	0.174	0.000	0.000	0.000	0.000
32	A	95	GLY	0	-0.041	-0.012	2.077	-0.959	-0.400	2.110	-1.498	-1.170	0.007
33	A	96	PHE	0	0.002	-0.011	2.869	1.508	0.157	0.107	1.494	-0.249	0.001
34	A	97	THR	0	0.051	-0.011	6.582	-0.159	-0.159	0.000	0.000	0.000	0.000
35	A	98	GLU	-1	-0.844	-0.929	1.943	-33.759	-28.792	5.064	-5.784	-4.247	-0.083
36	A	99	VAL	0	-0.001	0.014	5.139	0.538	0.538	0.000	0.000	0.000	0.000
37	A	100	LEU	0	-0.025	-0.016	7.350	0.393	0.393	0.000	0.000	0.000	0.000
38	A	101	LEU	0	-0.017	-0.007	8.973	0.213	0.213	0.000	0.000	0.000	0.000
39	A	102	ASP	-1	-0.924	-0.960	8.030	-2.661	-2.661	0.000	0.000	0.000	0.000
40	A	103	ARG	1	0.733	0.845	9.862	1.163	1.163	0.000	0.000	0.000	0.000
41	A	104	GLY	0	0.022	0.005	12.748	0.179	0.179	0.000	0.000	0.000	0.000
42	A	105	ALA	0	-0.004	0.003	13.772	0.124	0.124	0.000	0.000	0.000	0.000
43	A	106	ALA	0	-0.036	-0.009	15.566	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	107	HIS	0	-0.025	-0.004	17.073	0.038	0.038	0.000	0.000	0.000	0.000
45	A	108	VAL	0	0.008	0.000	11.212	0.020	0.020	0.000	0.000	0.000	0.000
46	A	109	VAL	0	-0.006	0.013	14.558	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	110	ALA	0	0.024	0.002	11.452	0.003	0.003	0.000	0.000	0.000	0.000
48	A	111	ALA	0	0.010	-0.002	13.366	0.027	0.027	0.000	0.000	0.000	0.000
49	A	112	ASP	-1	-0.726	-0.869	13.578	-0.264	-0.264	0.000	0.000	0.000	0.000
50	A	113	VAL	0	-0.058	-0.034	15.172	0.031	0.031	0.000	0.000	0.000	0.000
51	A	114	GLY	0	-0.034	-0.028	16.609	0.041	0.041	0.000	0.000	0.000	0.000
52	A	115	TYR	0	-0.053	-0.018	15.749	-0.065	-0.065	0.000	0.000	0.000	0.000
53	A	116	GLY	0	0.030	0.009	13.326	0.104	0.104	0.000	0.000	0.000	0.000
54	A	117	GLN	0	-0.008	-0.006	12.579	-0.068	-0.068	0.000	0.000	0.000	0.000
55	A	118	LEU	0	-0.006	0.016	8.674	-0.100	-0.100	0.000	0.000	0.000	0.000
56	A	119	ALA	0	0.032	0.021	8.939	0.091	0.091	0.000	0.000	0.000	0.000
57	A	120	TRP	0	0.072	0.023	10.715	-0.101	-0.101	0.000	0.000	0.000	0.000
58	A	121	SER	0	-0.041	-0.016	9.889	0.092	0.092	0.000	0.000	0.000	0.000
59	A	122	LEU	0	-0.022	-0.003	6.982	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	123	ARG	1	0.745	0.847	10.894	0.570	0.570	0.000	0.000	0.000	0.000
61	A	124	ASN	0	0.016	0.011	13.929	0.134	0.134	0.000	0.000	0.000	0.000
62	A	125	ASP	-1	-0.786	-0.855	13.014	-1.214	-1.214	0.000	0.000	0.000	0.000
63	A	126	PRO	0	0.009	-0.002	15.063	0.053	0.053	0.000	0.000	0.000	0.000
64	A	127	ARG	1	0.832	0.903	12.194	1.405	1.405	0.000	0.000	0.000	0.000
65	A	128	VAL	0	-0.037	-0.021	11.835	0.001	0.001	0.000	0.000	0.000	0.000
66	A	129	VAL	0	-0.008	0.000	14.988	0.075	0.075	0.000	0.000	0.000	0.000
67	A	130	VAL	0	0.006	0.006	13.323	0.000	0.000	0.000	0.000	0.000	0.000
68	A	131	LEU	0	-0.046	-0.022	15.894	0.055	0.055	0.000	0.000	0.000	0.000
69	A	132	GLU	-1	-0.863	-0.914	17.686	-0.250	-0.250	0.000	0.000	0.000	0.000
70	A	133	ARG	1	0.883	0.928	19.311	0.131	0.131	0.000	0.000	0.000	0.000
71	A	134	THR	0	0.025	0.017	20.311	0.027	0.027	0.000	0.000	0.000	0.000
72	A	135	ASN	0	0.012	-0.006	21.521	0.007	0.007	0.000	0.000	0.000	0.000
73	A	136	ALA	0	0.124	0.068	18.119	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	137	ARG	1	0.854	0.914	20.084	-0.100	-0.100	0.000	0.000	0.000	0.000
75	A	138	GLY	0	0.023	0.025	23.267	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	139	LEU	0	-0.047	-0.006	18.143	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	140	THR	0	-0.022	-0.034	22.708	0.014	0.014	0.000	0.000	0.000	0.000
78	A	141	PRO	0	0.023	0.007	24.493	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	142	GLU	-1	-0.833	-0.914	25.677	-0.137	-0.137	0.000	0.000	0.000	0.000
80	A	143	ALA	0	-0.061	-0.027	24.020	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	144	ILE	0	-0.033	0.001	20.361	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	145	GLY	0	0.016	0.020	21.841	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	146	GLY	0	0.005	0.006	24.464	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	147	ARG	1	0.804	0.886	23.619	0.107	0.107	0.000	0.000	0.000	0.000
85	A	148	VAL	0	0.002	0.011	19.207	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	149	ASP	-1	-0.762	-0.878	20.734	-0.278	-0.278	0.000	0.000	0.000	0.000
87	A	150	LEU	0	-0.006	-0.004	14.660	0.022	0.022	0.000	0.000	0.000	0.000
88	A	151	VAL	0	-0.011	0.002	16.575	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	152	VAL	0	0.017	0.018	11.247	0.049	0.049	0.000	0.000	0.000	0.000
90	A	153	ALA	0	0.007	-0.010	13.599	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	154	ASP	-1	-0.719	-0.848	9.366	1.186	1.186	0.000	0.000	0.000	0.000
92	A	155	LEU	0	0.001	0.012	12.279	0.081	0.081	0.000	0.000	0.000	0.000
93	A	156	SER	0	0.020	-0.001	14.146	0.095	0.095	0.000	0.000	0.000	0.000
94	A	157	PHE	0	-0.027	-0.023	16.860	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	158	ILE	0	-0.026	-0.006	19.473	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	159	SER	0	-0.001	-0.003	20.869	0.009	0.009	0.000	0.000	0.000	0.000
97	A	160	LEU	0	0.067	0.009	18.044	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	161	ALA	0	-0.005	0.001	22.187	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	162	THR	0	-0.098	-0.065	24.544	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	163	VAL	0	-0.007	-0.019	20.165	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	164	LEU	0	0.018	0.014	22.459	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	165	PRO	0	0.016	0.003	24.035	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	166	ALA	0	0.028	0.035	23.098	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	167	LEU	0	0.002	0.004	18.806	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	168	VAL	0	0.013	0.006	22.080	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	169	GLY	0	-0.021	-0.008	25.337	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	170	CYS	0	-0.045	-0.025	21.438	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	171	ALA	0	0.041	0.030	22.590	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	172	SER	0	0.011	0.006	23.495	0.022	0.022	0.000	0.000	0.000	0.000
110	A	173	ARG	1	0.898	0.933	25.745	0.084	0.084	0.000	0.000	0.000	0.000
111	A	174	ASP	-1	-0.858	-0.923	26.461	-0.174	-0.174	0.000	0.000	0.000	0.000
112	A	175	ALA	0	0.009	0.017	21.908	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	176	ASP	-1	-0.797	-0.854	19.436	-0.165	-0.165	0.000	0.000	0.000	0.000
114	A	177	ILE	0	-0.019	-0.010	19.174	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	178	VAL	0	0.002	-0.009	15.757	0.026	0.026	0.000	0.000	0.000	0.000
116	A	179	PRO	0	-0.019	-0.001	15.395	0.013	0.013	0.000	0.000	0.000	0.000
117	A	180	LEU	0	-0.023	-0.008	11.897	0.013	0.013	0.000	0.000	0.000	0.000
118	A	181	VAL	0	-0.006	-0.010	15.520	0.017	0.017	0.000	0.000	0.000	0.000
119	A	182	LYS	1	0.809	0.898	12.646	-0.674	-0.674	0.000	0.000	0.000	0.000
120	A	183	PRO	0	0.068	0.023	18.697	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	184	GLN	0	-0.005	-0.009	16.746	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	185	PHE	0	-0.055	-0.022	16.830	0.003	0.003	0.000	0.000	0.000	0.000
123	A	186	GLU	-1	-0.778	-0.857	21.910	0.178	0.178	0.000	0.000	0.000	0.000
124	A	187	VAL	0	-0.065	-0.010	24.756	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	188	GLY	0	0.043	0.020	27.459	0.000	0.000	0.000	0.000	0.000	0.000
126	A	189	LYS	1	0.938	0.941	30.040	-0.147	-0.147	0.000	0.000	0.000	0.000
127	A	190	GLY	0	-0.005	-0.011	30.765	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	191	GLN	0	-0.002	0.010	29.766	0.002	0.002	0.000	0.000	0.000	0.000
129	A	192	VAL	0	0.016	0.027	24.331	0.013	0.013	0.000	0.000	0.000	0.000
130	A	193	GLY	0	0.021	0.013	26.322	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	194	PRO	0	0.027	-0.008	25.977	0.024	0.024	0.000	0.000	0.000	0.000
132	A	195	GLY	0	0.044	0.029	23.158	0.016	0.016	0.000	0.000	0.000	0.000
133	A	196	GLY	0	-0.011	0.011	21.699	0.041	0.041	0.000	0.000	0.000	0.000
134	A	197	VAL	0	-0.002	-0.004	20.273	0.028	0.028	0.000	0.000	0.000	0.000
135	A	198	VAL	0	0.003	0.014	22.676	-0.041	-0.041	0.000	0.000	0.000	0.000
136	A	199	HIS	0	0.014	-0.002	24.380	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	200	ASP	-1	-0.807	-0.899	26.123	0.206	0.206	0.000	0.000	0.000	0.000
138	A	201	PRO	0	0.042	0.013	26.360	0.009	0.009	0.000	0.000	0.000	0.000
139	A	202	GLN	0	0.042	0.021	27.434	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	203	LEU	0	-0.026	-0.007	27.844	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	204	ARG	1	0.843	0.934	21.916	-0.349	-0.349	0.000	0.000	0.000	0.000
142	A	205	ALA	0	0.055	0.022	24.716	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	206	ARG	1	0.899	0.929	26.868	-0.178	-0.178	0.000	0.000	0.000	0.000
144	A	207	SER	0	-0.003	-0.009	23.874	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	208	VAL	0	0.007	0.007	21.883	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	209	LEU	0	0.013	0.003	24.348	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	210	ALA	0	-0.018	0.001	27.383	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	211	VAL	0	-0.005	0.002	21.897	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	212	ALA	0	0.026	0.014	25.336	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	213	ARG	1	0.879	0.934	26.497	-0.078	-0.078	0.000	0.000	0.000	0.000
151	A	214	ARG	1	0.809	0.905	27.286	-0.070	-0.070	0.000	0.000	0.000	0.000
152	A	215	ALA	0	0.030	0.009	25.212	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	216	GLN	0	-0.018	-0.017	27.242	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	217	GLU	-1	-0.825	-0.892	30.514	0.045	0.045	0.000	0.000	0.000	0.000
155	A	218	LEU	0	-0.043	-0.011	27.580	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	219	GLY	0	-0.006	0.003	30.562	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	220	TRP	0	-0.040	-0.031	24.081	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	221	HIS	0	0.065	0.045	27.762	0.022	0.022	0.000	0.000	0.000	0.000
159	A	222	SER	0	0.037	0.009	25.533	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	223	VAL	0	-0.041	-0.017	24.213	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	224	GLY	0	0.035	0.019	22.922	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	225	VAL	0	-0.031	-0.016	21.130	0.006	0.006	0.000	0.000	0.000	0.000
163	A	226	LYS	1	0.900	0.946	17.006	-0.256	-0.256	0.000	0.000	0.000	0.000
164	A	227	ALA	0	-0.008	0.004	17.549	0.022	0.022	0.000	0.000	0.000	0.000
165	A	228	SER	0	0.005	-0.025	12.160	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	229	PRO	0	-0.003	0.002	10.477	0.035	0.035	0.000	0.000	0.000	0.000
167	A	230	LEU	0	-0.041	-0.019	7.272	0.210	0.210	0.000	0.000	0.000	0.000
168	A	231	PRO	0	0.004	0.024	11.449	-0.068	-0.068	0.000	0.000	0.000	0.000
169	A	232	GLY	0	0.053	0.027	11.944	0.220	0.220	0.000	0.000	0.000	0.000
170	A	233	PRO	0	-0.022	-0.024	11.732	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	234	SER	0	-0.014	-0.006	13.477	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	235	GLY	0	0.019	0.011	16.126	-0.076	-0.076	0.000	0.000	0.000	0.000
173	A	236	ASN	0	-0.039	-0.032	17.340	-0.095	-0.095	0.000	0.000	0.000	0.000
174	A	237	VAL	0	0.021	0.018	16.351	0.090	0.090	0.000	0.000	0.000	0.000
175	A	238	GLU	-1	-0.818	-0.909	13.089	0.846	0.846	0.000	0.000	0.000	0.000
176	A	239	TYR	0	0.008	-0.007	16.604	0.011	0.011	0.000	0.000	0.000	0.000
177	A	240	PHE	0	0.035	0.025	10.648	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	241	LEU	0	0.004	-0.003	16.847	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	242	TRP	0	-0.015	-0.017	19.626	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	243	LEU	0	-0.012	-0.014	20.903	0.011	0.011	0.000	0.000	0.000	0.000
181	A	244	ARG	1	0.802	0.861	23.045	0.113	0.113	0.000	0.000	0.000	0.000
182	A	245	THR	0	-0.056	-0.013	25.821	0.012	0.012	0.000	0.000	0.000	0.000
183	A	246	GLN	0	0.003	0.001	28.419	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	247	THR	0	-0.016	-0.019	28.090	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	248	ASP	-1	-0.781	-0.844	29.988	-0.072	-0.072	0.000	0.000	0.000	0.000
186	A	249	ARG	1	0.828	0.875	26.907	0.088	0.088	0.000	0.000	0.000	0.000
187	A	250	ALA	0	-0.002	0.005	29.576	0.006	0.006	0.000	0.000	0.000	0.000
188	A	251	LEU	0	-0.025	-0.005	26.658	0.005	0.005	0.000	0.000	0.000	0.000
189	A	252	SER	0	0.011	0.010	30.626	0.005	0.005	0.000	0.000	0.000	0.000
190	A	253	ALA	0	0.035	0.011	32.684	0.006	0.006	0.000	0.000	0.000	0.000
191	A	254	LYS	1	1.013	0.998	32.936	-0.046	-0.046	0.000	0.000	0.000	0.000
192	A	255	GLY	0	0.019	0.023	31.961	0.005	0.005	0.000	0.000	0.000	0.000
193	A	256	LEU	0	0.001	-0.003	26.496	0.006	0.006	0.000	0.000	0.000	0.000
194	A	257	GLU	-1	-0.922	-0.972	28.562	0.091	0.091	0.000	0.000	0.000	0.000
195	A	258	ASP	-1	-0.841	-0.911	30.019	0.093	0.093	0.000	0.000	0.000	0.000
196	A	259	ALA	0	0.009	0.010	25.487	0.014	0.014	0.000	0.000	0.000	0.000
197	A	260	VAL	0	-0.023	-0.013	25.075	0.022	0.022	0.000	0.000	0.000	0.000
198	A	261	HIS	0	0.018	0.011	25.725	0.028	0.028	0.000	0.000	0.000	0.000
199	A	262	ARG	1	0.856	0.931	25.737	-0.075	-0.075	0.000	0.000	0.000	0.000
200	A	263	ALA	0	0.021	0.021	21.474	0.023	0.023	0.000	0.000	0.000	0.000
201	A	264	ILE	0	-0.082	-0.063	22.059	0.044	0.044	0.000	0.000	0.000	0.000
202	A	265	SER	0	-0.067	-0.042	24.032	0.024	0.024	0.000	0.000	0.000	0.000
203	A	266	GLU	-1	-0.919	-0.946	21.242	0.192	0.192	0.000	0.000	0.000	0.000
204	A	267	GLY	0	-0.024	0.003	20.126	0.023	0.023	0.000	0.000	0.000	0.000
205	A	268	PRO	0	-0.034	-0.019	14.897	-0.026	-0.026	0.000	0.000	0.000	0.000

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