FMO DATABASE

FMODB ID: 2N22R

Calculation Name: 5E8L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E8L

Chain ID: A

ChEMBL ID:

UniProt ID: P34802

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	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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3668727.307723
FMO2-HF: Nuclear repulsion	3562276.050703
FMO2-HF: Total energy	-106451.257019
FMO2-MP2: Total energy	-106759.088972

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:9:SER)

Summations of interaction energy for fragment #1(A:9: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.
-0.241	0.812	-0.014	-0.405	-0.636	0

Interaction energy analysis for fragmet #1(A:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.012

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].
3	A	11	ASP	-1	-0.821	-0.919	3.849	-1.335	-0.282	-0.014	-0.405	-0.636
4	A	12	PHE	0	0.013	0.001	6.420	0.239	0.239	0.000	0.000	0.000
5	A	13	MET	0	0.031	0.009	9.723	0.043	0.043	0.000	0.000	0.000
6	A	14	SER	0	0.036	0.015	8.883	0.132	0.132	0.000	0.000	0.000
7	A	15	TYR	0	-0.001	0.002	9.929	0.097	0.097	0.000	0.000	0.000
8	A	16	ILE	0	-0.022	-0.018	11.523	0.084	0.084	0.000	0.000	0.000
9	A	17	ILE	0	-0.003	-0.001	14.200	0.053	0.053	0.000	0.000	0.000
10	A	18	THR	0	-0.019	0.005	12.339	0.053	0.053	0.000	0.000	0.000
11	A	19	LYS	1	0.935	0.979	13.477	0.496	0.496	0.000	0.000	0.000
12	A	20	ALA	0	0.013	0.009	16.960	0.041	0.041	0.000	0.000	0.000
13	A	21	GLU	-1	-0.988	-0.996	17.919	-0.324	-0.324	0.000	0.000	0.000
14	A	22	LEU	0	0.002	0.004	18.359	0.026	0.026	0.000	0.000	0.000
15	A	23	VAL	0	0.018	-0.001	20.769	0.027	0.027	0.000	0.000	0.000
16	A	24	ASN	0	0.020	0.004	23.093	0.033	0.033	0.000	0.000	0.000
17	A	25	LYS	1	0.965	0.989	22.710	0.242	0.242	0.000	0.000	0.000
18	A	26	ALA	0	0.007	0.011	25.180	0.012	0.012	0.000	0.000	0.000
19	A	27	LEU	0	-0.002	-0.006	26.942	0.013	0.013	0.000	0.000	0.000
20	A	28	ASP	-1	-0.909	-0.945	28.875	-0.107	-0.107	0.000	0.000	0.000
21	A	29	SER	0	-0.067	-0.042	29.186	0.005	0.005	0.000	0.000	0.000
22	A	30	ALA	0	-0.010	0.008	31.312	0.006	0.006	0.000	0.000	0.000
23	A	31	VAL	0	0.009	0.014	32.951	0.008	0.008	0.000	0.000	0.000
24	A	32	PRO	0	0.041	0.049	35.492	-0.001	-0.001	0.000	0.000	0.000
25	A	33	LEU	0	-0.012	-0.026	36.850	0.005	0.005	0.000	0.000	0.000
26	A	34	ARG	1	0.932	0.945	39.870	0.067	0.067	0.000	0.000	0.000
27	A	35	GLU	-1	-0.874	-0.936	43.142	-0.053	-0.053	0.000	0.000	0.000
28	A	36	PRO	0	-0.029	0.007	46.179	0.000	0.000	0.000	0.000	0.000
29	A	37	LEU	0	0.073	0.005	43.992	-0.001	-0.001	0.000	0.000	0.000
30	A	38	LYS	1	0.953	1.003	44.049	0.037	0.037	0.000	0.000	0.000
31	A	39	ILE	0	0.047	0.021	43.358	-0.001	-0.001	0.000	0.000	0.000
32	A	40	HIS	1	0.916	0.957	39.736	0.059	0.059	0.000	0.000	0.000
33	A	41	GLU	-1	-0.951	-0.982	39.439	-0.059	-0.059	0.000	0.000	0.000
34	A	42	ALA	0	0.002	0.015	39.619	-0.002	-0.002	0.000	0.000	0.000
35	A	43	MET	0	-0.011	-0.001	37.704	-0.001	-0.001	0.000	0.000	0.000
36	A	44	ARG	1	0.822	0.891	33.628	0.091	0.091	0.000	0.000	0.000
37	A	45	TYR	0	-0.089	-0.020	34.640	-0.007	-0.007	0.000	0.000	0.000
38	A	46	SER	0	0.042	0.002	34.912	-0.003	-0.003	0.000	0.000	0.000
39	A	47	LEU	0	0.022	0.031	31.307	-0.003	-0.003	0.000	0.000	0.000
40	A	48	LEU	0	-0.012	-0.005	29.834	-0.009	-0.009	0.000	0.000	0.000
41	A	49	ALA	0	-0.002	0.022	30.589	-0.006	-0.006	0.000	0.000	0.000
42	A	50	GLY	0	0.001	-0.005	26.659	-0.001	-0.001	0.000	0.000	0.000
43	A	51	GLY	0	-0.036	-0.044	25.232	0.013	0.013	0.000	0.000	0.000
44	A	52	LYS	1	0.964	0.976	21.012	0.042	0.042	0.000	0.000	0.000
45	A	53	ARG	1	0.788	0.899	20.995	0.104	0.104	0.000	0.000	0.000
46	A	54	VAL	0	0.058	0.018	20.980	-0.007	-0.007	0.000	0.000	0.000
47	A	55	ARG	1	0.983	0.998	21.894	0.047	0.047	0.000	0.000	0.000
48	A	56	PRO	0	0.033	0.026	23.455	0.003	0.003	0.000	0.000	0.000
49	A	57	VAL	0	-0.007	0.000	17.111	-0.005	-0.005	0.000	0.000	0.000
50	A	58	LEU	0	-0.006	-0.004	19.115	-0.001	-0.001	0.000	0.000	0.000
51	A	59	CYS	0	-0.033	0.005	20.602	0.009	0.009	0.000	0.000	0.000
52	A	60	ILE	0	0.024	0.001	17.739	0.005	0.005	0.000	0.000	0.000
53	A	61	ALA	0	-0.016	-0.002	16.659	-0.003	-0.003	0.000	0.000	0.000
54	A	62	ALA	0	-0.020	-0.004	17.641	0.020	0.020	0.000	0.000	0.000
55	A	63	CYS	0	-0.040	0.004	20.302	0.013	0.013	0.000	0.000	0.000
56	A	64	GLU	-1	-0.912	-0.963	15.020	-0.278	-0.278	0.000	0.000	0.000
57	A	65	LEU	0	-0.074	-0.041	15.670	0.012	0.012	0.000	0.000	0.000
58	A	66	VAL	0	-0.042	-0.023	17.298	0.019	0.019	0.000	0.000	0.000
59	A	67	GLY	0	-0.034	-0.015	18.919	0.002	0.002	0.000	0.000	0.000
60	A	68	GLY	0	0.020	0.019	19.890	-0.015	-0.015	0.000	0.000	0.000
61	A	69	GLU	-1	-0.972	-0.993	19.287	-0.196	-0.196	0.000	0.000	0.000
62	A	70	GLU	-1	-0.878	-0.966	16.302	-0.346	-0.346	0.000	0.000	0.000
63	A	71	SER	0	-0.033	-0.024	19.644	0.018	0.018	0.000	0.000	0.000
64	A	72	THR	0	0.019	0.012	23.043	0.016	0.016	0.000	0.000	0.000
65	A	73	ALA	0	0.037	0.006	22.678	0.013	0.013	0.000	0.000	0.000
66	A	74	MET	0	-0.027	-0.006	22.995	0.000	0.000	0.000	0.000	0.000
67	A	75	PRO	0	0.053	0.031	25.378	0.004	0.004	0.000	0.000	0.000
68	A	76	ALA	0	0.052	0.015	27.152	0.007	0.007	0.000	0.000	0.000
69	A	77	ALA	0	0.000	0.003	24.343	0.007	0.007	0.000	0.000	0.000
70	A	78	CYS	0	-0.042	-0.026	26.276	0.000	0.000	0.000	0.000	0.000
71	A	79	ALA	0	0.056	0.036	28.707	0.005	0.005	0.000	0.000	0.000
72	A	80	VAL	0	-0.008	-0.009	26.994	0.006	0.006	0.000	0.000	0.000
73	A	81	GLU	-1	-0.850	-0.938	27.069	-0.080	-0.080	0.000	0.000	0.000
74	A	82	MET	0	-0.022	-0.004	29.376	0.004	0.004	0.000	0.000	0.000
75	A	83	ILE	0	0.034	0.025	32.909	0.005	0.005	0.000	0.000	0.000
76	A	84	HIS	0	-0.068	-0.029	29.272	0.010	0.010	0.000	0.000	0.000
77	A	85	THR	0	-0.035	-0.018	31.816	0.002	0.002	0.000	0.000	0.000
78	A	86	MET	0	-0.012	0.002	33.806	0.003	0.003	0.000	0.000	0.000
79	A	87	SER	0	-0.043	-0.028	34.547	0.004	0.004	0.000	0.000	0.000
80	A	88	LEU	0	-0.009	-0.007	31.820	0.001	0.001	0.000	0.000	0.000
81	A	89	ILE	0	-0.067	-0.031	36.397	0.001	0.001	0.000	0.000	0.000
82	A	90	HIS	0	-0.046	-0.043	39.212	0.003	0.003	0.000	0.000	0.000
83	A	91	ASP	-1	-0.804	-0.894	37.519	-0.019	-0.019	0.000	0.000	0.000
84	A	92	ASP	-1	-0.868	-0.914	38.611	-0.035	-0.035	0.000	0.000	0.000
85	A	93	LEU	0	-0.049	-0.016	41.312	0.000	0.000	0.000	0.000	0.000
86	A	94	PRO	0	0.063	0.030	44.806	0.002	0.002	0.000	0.000	0.000
87	A	95	CYS	0	-0.117	-0.049	47.715	0.001	0.001	0.000	0.000	0.000
88	A	96	MET	0	-0.058	-0.028	43.530	0.003	0.003	0.000	0.000	0.000
89	A	97	ASP	-1	-0.871	-0.905	39.945	-0.019	-0.019	0.000	0.000	0.000
90	A	98	ASN	0	-0.123	-0.071	43.158	-0.001	-0.001	0.000	0.000	0.000
91	A	99	ASP	-1	-0.879	-0.918	40.029	-0.022	-0.022	0.000	0.000	0.000
92	A	100	ASP	-1	-0.835	-0.926	41.986	-0.029	-0.029	0.000	0.000	0.000
93	A	101	LEU	0	-0.093	-0.055	37.979	-0.004	-0.004	0.000	0.000	0.000
94	A	102	ARG	1	0.929	0.954	33.533	0.040	0.040	0.000	0.000	0.000
95	A	103	ARG	1	0.860	0.917	26.732	0.081	0.081	0.000	0.000	0.000
96	A	104	GLY	0	0.005	0.014	32.510	-0.006	-0.006	0.000	0.000	0.000
97	A	105	LYS	1	0.947	0.969	34.927	0.071	0.071	0.000	0.000	0.000
98	A	106	PRO	0	0.050	0.018	36.956	0.001	0.001	0.000	0.000	0.000
99	A	107	THR	0	0.036	0.030	38.923	-0.005	-0.005	0.000	0.000	0.000
100	A	108	ASN	0	-0.021	-0.026	39.157	0.003	0.003	0.000	0.000	0.000
101	A	109	HIS	0	0.057	0.007	41.126	-0.001	-0.001	0.000	0.000	0.000
102	A	110	LYS	1	0.842	0.928	43.571	0.029	0.029	0.000	0.000	0.000
103	A	111	VAL	0	-0.081	-0.016	41.510	0.000	0.000	0.000	0.000	0.000
104	A	112	PHE	0	-0.075	-0.051	41.021	0.000	0.000	0.000	0.000	0.000
105	A	113	GLY	0	0.050	0.034	46.266	0.001	0.001	0.000	0.000	0.000
106	A	114	GLU	-1	-0.861	-0.970	46.877	-0.025	-0.025	0.000	0.000	0.000
107	A	115	ASP	-1	-0.859	-0.896	47.824	-0.031	-0.031	0.000	0.000	0.000
108	A	116	VAL	0	-0.070	-0.075	44.915	-0.001	-0.001	0.000	0.000	0.000
109	A	117	ALA	0	0.021	0.028	43.561	-0.002	-0.002	0.000	0.000	0.000
110	A	118	VAL	0	0.034	0.016	43.515	-0.001	-0.001	0.000	0.000	0.000
111	A	119	LEU	0	-0.005	-0.002	44.915	-0.001	-0.001	0.000	0.000	0.000
112	A	120	ALA	0	0.001	-0.012	41.159	-0.002	-0.002	0.000	0.000	0.000
113	A	121	GLY	0	0.003	0.002	40.176	-0.003	-0.003	0.000	0.000	0.000
114	A	122	ASP	-1	-0.857	-0.936	40.738	-0.031	-0.031	0.000	0.000	0.000
115	A	123	ALA	0	-0.057	-0.039	41.948	-0.001	-0.001	0.000	0.000	0.000
116	A	124	LEU	0	-0.014	-0.013	35.728	-0.003	-0.003	0.000	0.000	0.000
117	A	125	LEU	0	0.004	0.009	37.419	-0.002	-0.002	0.000	0.000	0.000
118	A	126	SER	0	-0.050	-0.031	38.885	-0.001	-0.001	0.000	0.000	0.000
119	A	127	PHE	0	0.013	0.004	35.041	-0.002	-0.002	0.000	0.000	0.000
120	A	128	ALA	0	0.012	0.008	34.796	-0.004	-0.004	0.000	0.000	0.000
121	A	129	PHE	0	-0.036	-0.022	35.197	-0.002	-0.002	0.000	0.000	0.000
122	A	130	GLU	-1	-0.916	-0.945	37.665	-0.055	-0.055	0.000	0.000	0.000
123	A	131	HIS	0	-0.033	-0.015	31.366	-0.008	-0.008	0.000	0.000	0.000
124	A	132	LEU	0	-0.007	-0.006	31.305	-0.004	-0.004	0.000	0.000	0.000
125	A	133	ALA	0	-0.038	-0.026	33.873	-0.001	-0.001	0.000	0.000	0.000
126	A	134	SER	0	-0.042	-0.020	36.830	0.001	0.001	0.000	0.000	0.000
127	A	135	ALA	0	-0.022	-0.003	32.453	-0.002	-0.002	0.000	0.000	0.000
128	A	136	THR	0	-0.045	-0.025	30.601	-0.010	-0.010	0.000	0.000	0.000
129	A	137	SER	0	0.006	0.009	29.732	0.007	0.007	0.000	0.000	0.000
130	A	138	SER	0	0.015	-0.010	32.306	0.003	0.003	0.000	0.000	0.000
131	A	139	ASP	-1	-0.933	-0.966	32.202	-0.074	-0.074	0.000	0.000	0.000
132	A	140	VAL	0	-0.056	-0.014	26.719	-0.001	-0.001	0.000	0.000	0.000
133	A	141	VAL	0	-0.017	0.003	28.983	0.007	0.007	0.000	0.000	0.000
134	A	142	SER	0	0.000	0.003	31.473	0.002	0.002	0.000	0.000	0.000
135	A	143	PRO	0	0.099	0.018	34.689	0.001	0.001	0.000	0.000	0.000
136	A	144	VAL	0	0.000	0.000	36.447	0.001	0.001	0.000	0.000	0.000
137	A	145	ARG	1	0.839	0.918	28.747	0.027	0.027	0.000	0.000	0.000
138	A	146	VAL	0	0.068	0.045	33.357	0.001	0.001	0.000	0.000	0.000
139	A	147	VAL	0	-0.014	-0.009	34.719	0.001	0.001	0.000	0.000	0.000
140	A	148	ARG	1	0.907	0.955	32.696	0.002	0.002	0.000	0.000	0.000
141	A	149	ALA	0	0.010	0.006	32.074	0.003	0.003	0.000	0.000	0.000
142	A	150	VAL	0	0.015	0.010	33.544	0.001	0.001	0.000	0.000	0.000
143	A	151	GLY	0	0.005	0.000	36.475	0.001	0.001	0.000	0.000	0.000
144	A	152	GLU	-1	-0.842	-0.925	32.768	0.001	0.001	0.000	0.000	0.000
145	A	153	LEU	0	-0.007	0.006	32.396	0.002	0.002	0.000	0.000	0.000
146	A	154	ALA	0	0.007	-0.004	34.631	0.001	0.001	0.000	0.000	0.000
147	A	155	LYS	1	0.922	0.954	37.293	-0.002	-0.002	0.000	0.000	0.000
148	A	156	ALA	0	-0.024	0.005	33.726	0.002	0.002	0.000	0.000	0.000
149	A	157	ILE	0	-0.013	-0.014	35.499	0.001	0.001	0.000	0.000	0.000
150	A	158	GLY	0	0.051	0.037	37.626	0.000	0.000	0.000	0.000	0.000
151	A	159	THR	0	-0.009	-0.026	40.601	0.000	0.000	0.000	0.000	0.000
152	A	160	GLU	-1	-0.927	-0.961	39.750	0.005	0.005	0.000	0.000	0.000
153	A	161	GLY	0	0.008	-0.010	36.915	0.003	0.003	0.000	0.000	0.000
154	A	162	LEU	0	-0.018	-0.011	34.543	0.001	0.001	0.000	0.000	0.000
155	A	163	VAL	0	-0.002	0.003	37.218	0.001	0.001	0.000	0.000	0.000
156	A	164	ALA	0	0.009	0.006	40.628	0.001	0.001	0.000	0.000	0.000
157	A	165	GLY	0	0.009	-0.004	38.264	0.002	0.002	0.000	0.000	0.000
158	A	166	GLN	0	-0.012	-0.028	38.289	0.000	0.000	0.000	0.000	0.000
159	A	167	VAL	0	-0.038	-0.006	40.819	0.000	0.000	0.000	0.000	0.000
160	A	168	VAL	0	0.012	0.005	42.304	0.001	0.001	0.000	0.000	0.000
161	A	169	ASP	-1	-0.913	-0.953	38.981	0.001	0.001	0.000	0.000	0.000
162	A	170	ILE	0	0.004	-0.014	42.179	-0.001	-0.001	0.000	0.000	0.000
163	A	171	SER	0	-0.061	-0.016	45.744	0.001	0.001	0.000	0.000	0.000
164	A	180	VAL	0	0.012	-0.002	44.469	0.000	0.000	0.000	0.000	0.000
165	A	181	GLY	0	0.009	-0.003	43.205	0.001	0.001	0.000	0.000	0.000
166	A	182	LEU	0	0.010	0.002	36.191	-0.002	-0.002	0.000	0.000	0.000
167	A	183	GLU	-1	-0.903	-0.948	38.719	0.025	0.025	0.000	0.000	0.000
168	A	184	HIS	0	-0.003	-0.002	40.182	-0.001	-0.001	0.000	0.000	0.000
169	A	185	LEU	0	-0.007	0.005	35.435	-0.002	-0.002	0.000	0.000	0.000
170	A	186	GLU	-1	-0.883	-0.958	34.931	0.042	0.042	0.000	0.000	0.000
171	A	187	PHE	0	-0.014	0.007	35.716	-0.001	-0.001	0.000	0.000	0.000
172	A	188	ILE	0	0.034	0.014	36.687	-0.002	-0.002	0.000	0.000	0.000
173	A	189	HIS	0	0.038	0.009	32.160	0.000	0.000	0.000	0.000	0.000
174	A	190	LEU	0	-0.031	-0.031	31.757	-0.001	-0.001	0.000	0.000	0.000
175	A	191	HIS	0	-0.069	-0.020	33.671	-0.002	-0.002	0.000	0.000	0.000
176	A	192	LYS	1	0.915	0.968	34.739	0.007	0.007	0.000	0.000	0.000
177	A	193	THR	0	-0.068	-0.015	28.432	-0.004	-0.004	0.000	0.000	0.000
178	A	194	ALA	0	-0.021	-0.017	28.960	-0.004	-0.004	0.000	0.000	0.000
179	A	195	ALA	0	0.093	0.075	29.744	-0.001	-0.001	0.000	0.000	0.000
180	A	196	LEU	0	0.022	0.005	29.915	-0.002	-0.002	0.000	0.000	0.000
181	A	197	LEU	0	-0.013	-0.017	24.346	-0.008	-0.008	0.000	0.000	0.000
182	A	198	GLU	-1	-0.874	-0.943	26.409	0.021	0.021	0.000	0.000	0.000
183	A	199	ALA	0	0.012	0.009	28.349	-0.001	-0.001	0.000	0.000	0.000
184	A	200	SER	0	-0.009	-0.006	25.001	-0.009	-0.009	0.000	0.000	0.000
185	A	201	ALA	0	0.004	0.001	23.685	-0.008	-0.008	0.000	0.000	0.000
186	A	202	VAL	0	-0.001	0.004	24.651	-0.002	-0.002	0.000	0.000	0.000
187	A	203	LEU	0	-0.007	-0.011	27.528	-0.002	-0.002	0.000	0.000	0.000
188	A	204	GLY	0	0.027	0.013	23.706	-0.007	-0.007	0.000	0.000	0.000
189	A	205	ALA	0	0.032	0.014	23.984	-0.004	-0.004	0.000	0.000	0.000
190	A	206	ILE	0	-0.030	-0.014	24.900	-0.001	-0.001	0.000	0.000	0.000
191	A	207	VAL	0	-0.029	-0.017	26.023	0.000	0.000	0.000	0.000	0.000
192	A	208	GLY	0	0.021	0.007	23.743	-0.009	-0.009	0.000	0.000	0.000
193	A	209	GLY	0	-0.037	-0.010	24.185	-0.001	-0.001	0.000	0.000	0.000
194	A	210	GLY	0	0.030	0.025	25.319	0.007	0.007	0.000	0.000	0.000
195	A	211	SER	0	-0.044	-0.029	26.013	-0.002	-0.002	0.000	0.000	0.000
196	A	212	ASP	-1	-0.850	-0.943	28.267	0.013	0.013	0.000	0.000	0.000
197	A	213	ASP	-1	-0.915	-0.963	28.233	0.048	0.048	0.000	0.000	0.000
198	A	214	GLU	-1	-0.880	-0.944	23.013	0.045	0.045	0.000	0.000	0.000
199	A	215	ILE	0	-0.004	-0.007	25.393	0.003	0.003	0.000	0.000	0.000
200	A	216	GLU	-1	-0.889	-0.953	27.479	0.029	0.029	0.000	0.000	0.000
201	A	217	ARG	1	0.808	0.894	22.513	-0.125	-0.125	0.000	0.000	0.000
202	A	218	LEU	0	0.022	0.004	20.704	0.007	0.007	0.000	0.000	0.000
203	A	219	ARG	1	0.799	0.910	24.376	-0.018	-0.018	0.000	0.000	0.000
204	A	220	LYS	1	0.923	0.961	26.614	-0.066	-0.066	0.000	0.000	0.000
205	A	221	PHE	0	0.023	0.011	18.011	0.000	0.000	0.000	0.000	0.000
206	A	222	ALA	0	-0.009	-0.003	23.665	0.000	0.000	0.000	0.000	0.000
207	A	223	ARG	1	0.908	0.953	24.756	-0.033	-0.033	0.000	0.000	0.000
208	A	224	CYS	0	-0.031	0.000	24.184	0.000	0.000	0.000	0.000	0.000
209	A	225	ILE	0	0.012	-0.011	19.979	-0.001	-0.001	0.000	0.000	0.000
210	A	226	GLY	0	-0.018	-0.013	23.225	-0.009	-0.009	0.000	0.000	0.000
211	A	227	LEU	0	0.012	-0.001	26.414	-0.005	-0.005	0.000	0.000	0.000
212	A	228	LEU	0	-0.038	-0.004	21.137	0.000	0.000	0.000	0.000	0.000
213	A	229	PHE	0	-0.049	-0.037	23.330	-0.005	-0.005	0.000	0.000	0.000
214	A	230	GLN	0	0.053	0.021	25.220	-0.002	-0.002	0.000	0.000	0.000
215	A	231	VAL	0	-0.030	0.008	27.648	0.000	0.000	0.000	0.000	0.000
216	A	232	VAL	0	-0.024	-0.020	23.058	0.001	0.001	0.000	0.000	0.000
217	A	233	ASP	-1	-0.885	-0.943	26.277	0.001	0.001	0.000	0.000	0.000
218	A	234	ASP	-1	-0.805	-0.912	28.013	0.020	0.020	0.000	0.000	0.000
219	A	235	ILE	0	-0.079	-0.052	27.451	0.001	0.001	0.000	0.000	0.000
220	A	236	LEU	0	-0.039	-0.003	23.981	0.000	0.000	0.000	0.000	0.000
221	A	237	ASP	-1	-0.832	-0.901	28.359	0.004	0.004	0.000	0.000	0.000
222	A	238	VAL	0	-0.150	-0.077	31.734	-0.002	-0.002	0.000	0.000	0.000
223	A	239	THR	0	-0.127	-0.096	29.144	0.005	0.005	0.000	0.000	0.000
224	A	240	LYS	1	0.905	0.979	27.952	-0.009	-0.009	0.000	0.000	0.000
225	A	253	LEU	0	0.043	0.025	41.127	0.000	0.000	0.000	0.000	0.000
226	A	254	ILE	0	-0.053	-0.025	41.125	0.002	0.002	0.000	0.000	0.000
227	A	255	ALA	0	-0.023	-0.014	36.710	0.003	0.003	0.000	0.000	0.000
228	A	256	ASP	-1	-0.799	-0.881	37.039	0.003	0.003	0.000	0.000	0.000
229	A	257	LYS	1	0.807	0.892	38.817	-0.002	-0.002	0.000	0.000	0.000
230	A	258	LEU	0	-0.023	-0.006	39.670	0.003	0.003	0.000	0.000	0.000
231	A	259	THR	0	0.097	0.054	35.320	0.001	0.001	0.000	0.000	0.000
232	A	260	TYR	0	0.037	-0.005	32.274	0.004	0.004	0.000	0.000	0.000
233	A	261	PRO	0	-0.019	-0.016	32.812	0.002	0.002	0.000	0.000	0.000
234	A	262	LYS	1	0.819	0.926	35.401	-0.016	-0.016	0.000	0.000	0.000
235	A	263	ILE	0	-0.035	-0.007	38.190	0.000	0.000	0.000	0.000	0.000
236	A	264	MET	0	-0.042	-0.012	33.557	0.001	0.001	0.000	0.000	0.000
237	A	265	GLY	0	0.034	0.034	37.159	0.003	0.003	0.000	0.000	0.000
238	A	266	LEU	0	-0.001	-0.028	31.893	0.002	0.002	0.000	0.000	0.000
239	A	267	GLU	-1	-0.894	-0.960	31.019	0.087	0.087	0.000	0.000	0.000
240	A	268	LYS	1	0.875	0.951	31.420	-0.065	-0.065	0.000	0.000	0.000
241	A	269	SER	0	0.040	0.015	30.934	0.002	0.002	0.000	0.000	0.000
242	A	270	ARG	1	0.980	0.993	27.019	-0.069	-0.069	0.000	0.000	0.000
243	A	271	GLU	-1	-0.831	-0.912	26.901	0.090	0.090	0.000	0.000	0.000
244	A	272	PHE	0	-0.066	-0.031	27.831	0.010	0.010	0.000	0.000	0.000
245	A	273	ALA	0	0.073	0.026	24.890	0.004	0.004	0.000	0.000	0.000
246	A	274	GLU	-1	-0.917	-0.963	23.208	0.141	0.141	0.000	0.000	0.000
247	A	275	LYS	1	0.884	0.943	23.726	-0.072	-0.072	0.000	0.000	0.000
248	A	276	LEU	0	0.013	0.017	25.168	0.008	0.008	0.000	0.000	0.000
249	A	277	ASN	0	0.017	0.009	17.605	0.029	0.029	0.000	0.000	0.000
250	A	278	ARG	1	0.916	0.949	20.304	-0.155	-0.155	0.000	0.000	0.000
251	A	279	GLU	-1	-0.871	-0.943	21.674	0.130	0.130	0.000	0.000	0.000
252	A	280	ALA	0	-0.029	-0.011	20.631	0.000	0.000	0.000	0.000	0.000
253	A	281	ARG	1	0.885	0.930	15.636	-0.277	-0.277	0.000	0.000	0.000
254	A	282	ASP	-1	-0.873	-0.943	18.815	0.238	0.238	0.000	0.000	0.000
255	A	283	GLN	0	-0.083	-0.039	21.423	-0.011	-0.011	0.000	0.000	0.000
256	A	284	LEU	0	-0.009	-0.012	16.140	-0.011	-0.011	0.000	0.000	0.000
257	A	285	LEU	0	0.005	0.029	18.030	0.029	0.029	0.000	0.000	0.000
258	A	286	GLY	0	-0.033	0.000	19.778	-0.034	-0.034	0.000	0.000	0.000
259	A	287	PHE	0	0.008	0.019	17.995	-0.024	-0.024	0.000	0.000	0.000
260	A	288	ASP	-1	-0.914	-0.978	16.467	0.293	0.293	0.000	0.000	0.000
261	A	289	SER	0	-0.018	-0.006	12.128	0.021	0.021	0.000	0.000	0.000
262	A	290	ASP	-1	-0.934	-0.956	10.150	0.306	0.306	0.000	0.000	0.000
263	A	291	LYS	1	0.915	0.960	10.047	0.105	0.105	0.000	0.000	0.000
264	A	292	VAL	0	0.069	0.042	12.138	-0.037	-0.037	0.000	0.000	0.000
265	A	293	ALA	0	-0.024	-0.001	8.127	0.010	0.010	0.000	0.000	0.000
266	A	294	PRO	0	0.015	0.005	10.199	-0.011	-0.011	0.000	0.000	0.000
267	A	295	LEU	0	0.039	0.018	11.906	-0.016	-0.016	0.000	0.000	0.000
268	A	296	LEU	0	0.047	0.016	11.513	-0.018	-0.018	0.000	0.000	0.000
269	A	297	ALA	0	-0.042	-0.012	9.793	-0.017	-0.017	0.000	0.000	0.000
270	A	298	LEU	0	-0.004	-0.005	11.717	-0.048	-0.048	0.000	0.000	0.000
271	A	299	ALA	0	0.018	0.017	15.160	-0.018	-0.018	0.000	0.000	0.000
272	A	300	ASN	0	0.007	-0.014	11.991	-0.048	-0.048	0.000	0.000	0.000
273	A	301	TYR	0	-0.039	-0.009	14.156	-0.026	-0.026	0.000	0.000	0.000
274	A	302	ILE	0	-0.047	-0.040	15.651	-0.016	-0.016	0.000	0.000	0.000
275	A	303	ALA	0	-0.030	-0.006	18.301	-0.006	-0.006	0.000	0.000	0.000
276	A	304	TYR	0	-0.037	-0.015	16.333	-0.003	-0.003	0.000	0.000	0.000
277	A	305	ARG	1	0.938	0.992	18.661	-0.015	-0.015	0.000	0.000	0.000
278	A	306	GLN	0	-0.020	-0.005	19.376	-0.007	-0.007	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)