FMO DATABASE

FMODB ID: J3Z59

Calculation Name: 5EFT-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EFT

Chain ID: B

ChEMBL ID:

UniProt ID: B6SCH3

Base Structure: X-ray

Registration Date: 2023-06-20

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	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3727267.122191
FMO2-HF: Nuclear repulsion	3621401.484952
FMO2-HF: Total energy	-105865.637239
FMO2-MP2: Total energy	-106178.211135

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(B:4:LEU)

Summations of interaction energy for fragment #1(B:4:LEU)

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.
-4.517	-2.348	-0.01	-0.891	-1.267	0.001

Interaction energy analysis for fragmet #1(B:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.026

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	B	6	ARG	1	0.834	0.910	3.402	0.107	1.835	-0.010	-0.757	-0.960	0.000
4	B	7	ARG	1	0.791	0.888	4.321	-0.172	-0.031	-0.001	-0.021	-0.119	0.000
5	B	8	THR	0	0.033	0.033	6.970	-0.388	-0.388	0.000	0.000	0.000	0.000
6	B	9	PHE	0	0.041	0.005	10.507	0.106	0.106	0.000	0.000	0.000	0.000
7	B	10	GLY	0	0.046	0.019	13.274	-0.018	-0.018	0.000	0.000	0.000	0.000
8	B	11	SER	0	-0.081	-0.029	10.108	0.108	0.108	0.000	0.000	0.000	0.000
9	B	12	TYR	0	0.038	0.015	11.592	-0.012	-0.012	0.000	0.000	0.000	0.000
10	B	13	LYS	1	0.950	0.969	4.066	-7.008	-6.708	0.001	-0.113	-0.188	0.001
11	B	14	ILE	0	-0.033	-0.013	10.220	-0.241	-0.241	0.000	0.000	0.000	0.000
12	B	15	GLU	-1	-0.876	-0.933	7.816	1.419	1.419	0.000	0.000	0.000	0.000
13	B	16	GLU	-1	-0.901	-0.969	11.807	0.285	0.285	0.000	0.000	0.000	0.000
14	B	17	LEU	0	0.007	0.017	14.717	-0.044	-0.044	0.000	0.000	0.000	0.000
15	B	18	THR	0	-0.020	-0.029	16.888	0.006	0.006	0.000	0.000	0.000	0.000
16	B	19	ILE	0	-0.016	0.000	19.787	-0.023	-0.023	0.000	0.000	0.000	0.000
17	B	43	LYS	1	0.948	0.970	23.996	-0.141	-0.141	0.000	0.000	0.000	0.000
18	B	44	LYS	1	0.958	0.980	17.835	-0.229	-0.229	0.000	0.000	0.000	0.000
19	B	45	ILE	0	-0.047	-0.022	19.566	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	46	PRO	0	0.031	0.035	16.787	0.009	0.009	0.000	0.000	0.000	0.000
21	B	47	LEU	0	-0.016	-0.020	13.991	-0.058	-0.058	0.000	0.000	0.000	0.000
22	B	48	LEU	0	-0.028	-0.001	13.641	0.097	0.097	0.000	0.000	0.000	0.000
23	B	49	ASP	-1	-0.815	-0.896	9.078	0.698	0.698	0.000	0.000	0.000	0.000
24	B	50	ASP	-1	-0.864	-0.955	12.199	0.448	0.448	0.000	0.000	0.000	0.000
25	B	51	GLY	0	0.060	0.037	12.617	0.027	0.027	0.000	0.000	0.000	0.000
26	B	52	ILE	0	-0.049	-0.033	13.265	-0.062	-0.062	0.000	0.000	0.000	0.000
27	B	53	PHE	0	-0.010	-0.006	14.507	-0.048	-0.048	0.000	0.000	0.000	0.000
28	B	54	GLU	-1	-0.857	-0.958	10.881	0.094	0.094	0.000	0.000	0.000	0.000
29	B	55	LEU	0	-0.005	0.014	14.265	-0.040	-0.040	0.000	0.000	0.000	0.000
30	B	56	LEU	0	-0.014	-0.023	16.461	-0.028	-0.028	0.000	0.000	0.000	0.000
31	B	57	ASN	0	0.018	0.014	15.887	-0.014	-0.014	0.000	0.000	0.000	0.000
32	B	58	TYR	0	0.010	-0.012	10.896	-0.061	-0.061	0.000	0.000	0.000	0.000
33	B	59	LEU	0	0.009	0.009	17.776	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	60	ILE	0	0.002	0.011	21.166	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	61	ASP	-1	-0.903	-0.957	18.632	-0.115	-0.115	0.000	0.000	0.000	0.000
36	B	62	GLY	0	0.021	0.030	21.399	-0.011	-0.011	0.000	0.000	0.000	0.000
37	B	63	THR	0	-0.075	-0.026	15.973	-0.018	-0.018	0.000	0.000	0.000	0.000
38	B	64	ASN	0	0.071	0.041	19.058	0.032	0.032	0.000	0.000	0.000	0.000
39	B	65	PHE	0	0.023	0.018	15.089	-0.024	-0.024	0.000	0.000	0.000	0.000
40	B	66	ASN	0	0.024	0.019	15.090	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	67	LYS	1	0.877	0.937	14.169	0.150	0.150	0.000	0.000	0.000	0.000
42	B	68	THR	0	0.008	0.000	12.820	-0.022	-0.022	0.000	0.000	0.000	0.000
43	B	69	CYS	0	-0.062	-0.027	7.549	-0.012	-0.012	0.000	0.000	0.000	0.000
44	B	70	TYR	0	0.068	0.029	8.310	0.120	0.120	0.000	0.000	0.000	0.000
45	B	71	CYS	0	0.021	0.054	10.973	0.045	0.045	0.000	0.000	0.000	0.000
46	B	72	GLY	0	0.040	0.029	10.631	-0.010	-0.010	0.000	0.000	0.000	0.000
47	B	73	PHE	0	-0.008	0.000	6.706	0.045	0.045	0.000	0.000	0.000	0.000
48	B	74	ASN	0	0.015	0.031	12.747	-0.039	-0.039	0.000	0.000	0.000	0.000
49	B	75	TYR	0	0.057	-0.029	12.254	0.065	0.065	0.000	0.000	0.000	0.000
50	B	76	SER	0	-0.065	-0.045	18.006	-0.014	-0.014	0.000	0.000	0.000	0.000
51	B	77	HIS	0	-0.002	-0.014	15.888	-0.019	-0.019	0.000	0.000	0.000	0.000
52	B	78	LEU	0	-0.071	-0.035	16.781	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	79	PRO	0	0.074	0.019	20.806	-0.012	-0.012	0.000	0.000	0.000	0.000
54	B	80	ASN	0	-0.010	-0.010	23.699	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	81	LEU	0	0.013	0.025	16.076	-0.008	-0.008	0.000	0.000	0.000	0.000
56	B	82	GLU	-1	-0.919	-0.965	19.219	0.002	0.002	0.000	0.000	0.000	0.000
57	B	83	ARG	1	0.870	0.912	20.379	-0.069	-0.069	0.000	0.000	0.000	0.000
58	B	84	ASP	-1	-0.741	-0.861	23.881	0.063	0.063	0.000	0.000	0.000	0.000
59	B	85	PHE	0	-0.015	-0.019	17.372	0.000	0.000	0.000	0.000	0.000	0.000
60	B	86	ASN	0	0.043	0.019	21.093	-0.016	-0.016	0.000	0.000	0.000	0.000
61	B	87	ILE	0	0.020	0.024	23.093	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	88	ALA	0	0.006	0.003	23.533	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	89	SER	0	-0.071	-0.070	21.198	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	90	LEU	0	0.020	0.021	23.515	-0.009	-0.009	0.000	0.000	0.000	0.000
65	B	91	TYR	0	0.071	0.041	26.786	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	92	VAL	0	-0.051	-0.021	24.460	0.000	0.000	0.000	0.000	0.000	0.000
67	B	93	ARG	1	0.854	0.940	24.372	0.054	0.054	0.000	0.000	0.000	0.000
68	B	94	GLU	-1	-0.883	-0.952	26.664	-0.016	-0.016	0.000	0.000	0.000	0.000
69	B	95	ASN	0	0.007	0.006	30.047	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	96	PHE	0	-0.018	-0.050	26.834	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	97	GLU	-1	-0.890	-0.950	28.728	-0.047	-0.047	0.000	0.000	0.000	0.000
72	B	98	ILE	0	0.047	0.041	31.017	0.000	0.000	0.000	0.000	0.000	0.000
73	B	99	CYS	0	-0.098	-0.054	32.004	0.002	0.002	0.000	0.000	0.000	0.000
74	B	100	THR	0	-0.132	-0.077	29.469	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	101	ASP	-1	-0.850	-0.914	32.757	-0.036	-0.036	0.000	0.000	0.000	0.000
76	B	102	GLN	0	-0.117	-0.052	35.159	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	103	LEU	0	-0.066	-0.038	33.468	0.002	0.002	0.000	0.000	0.000	0.000
78	B	104	ASP	-1	-0.889	-0.932	35.010	-0.051	-0.051	0.000	0.000	0.000	0.000
79	B	105	LEU	0	-0.021	-0.043	29.560	0.001	0.001	0.000	0.000	0.000	0.000
80	B	106	ALA	0	0.028	0.027	30.045	-0.007	-0.007	0.000	0.000	0.000	0.000
81	B	107	ASN	0	-0.015	-0.007	30.617	-0.010	-0.010	0.000	0.000	0.000	0.000
82	B	108	TYR	0	-0.117	-0.069	29.239	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	109	VAL	0	-0.021	-0.018	23.724	-0.010	-0.010	0.000	0.000	0.000	0.000
84	B	110	ARG	1	0.860	0.937	19.746	0.083	0.083	0.000	0.000	0.000	0.000
85	B	111	GLN	0	0.038	0.025	22.131	-0.026	-0.026	0.000	0.000	0.000	0.000
86	B	112	PRO	0	-0.035	-0.008	17.396	0.003	0.003	0.000	0.000	0.000	0.000
87	B	113	ASN	0	-0.062	-0.057	18.799	0.007	0.007	0.000	0.000	0.000	0.000
88	B	114	ILE	0	0.041	0.038	19.436	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	115	SER	0	-0.039	-0.029	22.389	0.019	0.019	0.000	0.000	0.000	0.000
90	B	116	ILE	0	0.019	0.023	22.785	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	117	LYS	1	0.862	0.921	26.601	-0.025	-0.025	0.000	0.000	0.000	0.000
92	B	118	SER	0	-0.015	0.005	29.701	0.005	0.005	0.000	0.000	0.000	0.000
93	B	119	PRO	0	-0.002	-0.017	31.736	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	120	ASP	-1	-0.747	-0.868	33.197	0.048	0.048	0.000	0.000	0.000	0.000
95	B	121	PHE	0	-0.015	-0.011	23.483	0.002	0.002	0.000	0.000	0.000	0.000
96	B	122	THR	0	0.053	0.035	29.057	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	123	VAL	0	0.041	0.029	24.350	0.005	0.005	0.000	0.000	0.000	0.000
98	B	124	CYS	0	-0.080	-0.031	26.631	-0.007	-0.007	0.000	0.000	0.000	0.000
99	B	125	LEU	0	0.004	-0.007	24.150	0.002	0.002	0.000	0.000	0.000	0.000
100	B	126	GLU	-1	-0.904	-0.960	25.745	-0.012	-0.012	0.000	0.000	0.000	0.000
101	B	127	TYR	0	0.016	0.000	26.136	-0.013	-0.013	0.000	0.000	0.000	0.000
102	B	128	VAL	0	0.028	0.005	26.575	0.008	0.008	0.000	0.000	0.000	0.000
103	B	129	LEU	0	0.026	0.024	28.371	-0.009	-0.009	0.000	0.000	0.000	0.000
104	B	130	LYS	1	0.953	0.973	24.319	0.129	0.129	0.000	0.000	0.000	0.000
105	B	131	THR	0	-0.029	-0.027	28.554	-0.006	-0.006	0.000	0.000	0.000	0.000
106	B	132	VAL	0	0.015	0.016	30.116	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	133	VAL	0	-0.056	-0.002	24.050	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	160	GLN	0	0.019	-0.007	37.366	0.002	0.002	0.000	0.000	0.000	0.000
109	B	161	GLU	-1	-0.888	-0.928	34.517	-0.040	-0.040	0.000	0.000	0.000	0.000
110	B	162	THR	0	-0.031	-0.027	31.217	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	163	LYS	1	0.924	0.975	31.514	0.036	0.036	0.000	0.000	0.000	0.000
112	B	164	PHE	0	-0.019	-0.004	29.993	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	165	VAL	0	0.035	0.022	29.145	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	166	GLU	-1	-0.890	-0.951	29.924	0.025	0.025	0.000	0.000	0.000	0.000
115	B	167	MET	0	0.069	0.055	26.461	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	168	SER	0	-0.078	-0.044	30.001	0.004	0.004	0.000	0.000	0.000	0.000
117	B	169	LEU	0	-0.009	-0.003	25.817	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	170	LEU	0	-0.025	-0.011	28.110	0.002	0.002	0.000	0.000	0.000	0.000
119	B	171	PRO	0	-0.003	0.014	31.911	0.005	0.005	0.000	0.000	0.000	0.000
120	B	172	LEU	0	-0.027	-0.026	33.737	0.001	0.001	0.000	0.000	0.000	0.000
121	B	173	LEU	0	-0.081	-0.044	37.195	0.000	0.000	0.000	0.000	0.000	0.000
122	B	174	ASN	0	-0.045	-0.021	39.983	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	175	ARG	1	0.829	0.910	35.979	-0.040	-0.040	0.000	0.000	0.000	0.000
124	B	176	GLU	-1	-0.905	-0.955	41.601	0.018	0.018	0.000	0.000	0.000	0.000
125	B	177	SER	0	-0.064	-0.040	43.950	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	178	GLU	-1	-0.900	-0.937	40.561	0.035	0.035	0.000	0.000	0.000	0.000
127	B	179	GLU	-1	-0.941	-0.989	43.150	0.020	0.020	0.000	0.000	0.000	0.000
128	B	180	SER	0	-0.077	-0.028	45.293	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	181	LEU	0	-0.022	-0.021	39.224	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	182	THR	0	0.006	0.009	38.428	0.001	0.001	0.000	0.000	0.000	0.000
131	B	183	GLU	-1	-0.887	-0.947	37.126	0.020	0.020	0.000	0.000	0.000	0.000
132	B	184	GLU	-1	-0.896	-0.958	35.131	0.008	0.008	0.000	0.000	0.000	0.000
133	B	185	ILE	0	-0.020	-0.002	33.808	0.002	0.002	0.000	0.000	0.000	0.000
134	B	186	LEU	0	0.025	0.007	33.976	0.005	0.005	0.000	0.000	0.000	0.000
135	B	187	GLU	-1	-0.951	-0.966	31.889	0.029	0.029	0.000	0.000	0.000	0.000
136	B	188	GLY	0	0.013	-0.002	29.872	0.005	0.005	0.000	0.000	0.000	0.000
137	B	189	GLU	-1	-0.791	-0.878	29.067	0.047	0.047	0.000	0.000	0.000	0.000
138	B	190	GLY	0	0.018	-0.001	29.617	0.010	0.010	0.000	0.000	0.000	0.000
139	B	191	ALA	0	-0.010	0.009	26.518	0.011	0.011	0.000	0.000	0.000	0.000
140	B	192	VAL	0	-0.001	-0.012	25.157	0.014	0.014	0.000	0.000	0.000	0.000
141	B	193	VAL	0	-0.002	0.000	25.019	0.017	0.017	0.000	0.000	0.000	0.000
142	B	194	ASN	0	-0.038	-0.019	25.591	0.020	0.020	0.000	0.000	0.000	0.000
143	B	195	VAL	0	0.025	0.010	20.143	0.023	0.023	0.000	0.000	0.000	0.000
144	B	196	LEU	0	0.006	0.000	20.979	0.032	0.032	0.000	0.000	0.000	0.000
145	B	197	LYS	1	0.817	0.901	22.216	-0.082	-0.082	0.000	0.000	0.000	0.000
146	B	198	LEU	0	-0.041	-0.007	20.023	0.025	0.025	0.000	0.000	0.000	0.000
147	B	199	PHE	0	-0.016	0.006	14.952	0.036	0.036	0.000	0.000	0.000	0.000
148	B	200	ILE	0	0.011	0.003	18.136	0.047	0.047	0.000	0.000	0.000	0.000
149	B	201	LYS	1	0.899	0.958	20.407	-0.185	-0.185	0.000	0.000	0.000	0.000
150	B	202	GLY	0	0.026	0.014	16.544	0.013	0.013	0.000	0.000	0.000	0.000
151	B	203	PHE	0	-0.006	-0.001	16.224	0.051	0.051	0.000	0.000	0.000	0.000
152	B	204	LEU	0	-0.061	-0.035	17.219	0.026	0.026	0.000	0.000	0.000	0.000
153	B	205	MET	0	-0.023	-0.003	17.620	-0.018	-0.018	0.000	0.000	0.000	0.000
154	B	206	HIS	0	0.044	0.034	11.532	0.130	0.130	0.000	0.000	0.000	0.000
155	B	207	LEU	0	-0.014	0.002	15.499	0.017	0.017	0.000	0.000	0.000	0.000
156	B	208	GLY	0	-0.034	-0.029	17.964	-0.019	-0.019	0.000	0.000	0.000	0.000
157	B	209	GLU	-1	-0.974	-0.982	15.720	0.465	0.465	0.000	0.000	0.000	0.000
158	B	210	ASN	0	-0.088	-0.037	13.381	0.078	0.078	0.000	0.000	0.000	0.000
159	B	211	PRO	0	-0.035	-0.015	16.258	0.020	0.020	0.000	0.000	0.000	0.000
160	B	212	ASN	0	0.081	0.046	14.450	-0.035	-0.035	0.000	0.000	0.000	0.000
161	B	213	SER	0	0.009	0.009	17.879	-0.034	-0.034	0.000	0.000	0.000	0.000
162	B	214	TYR	0	-0.071	-0.064	16.885	-0.065	-0.065	0.000	0.000	0.000	0.000
163	B	215	ASP	-1	-0.747	-0.861	18.696	0.425	0.425	0.000	0.000	0.000	0.000
164	B	216	ARG	1	0.915	0.967	20.883	-0.243	-0.243	0.000	0.000	0.000	0.000
165	B	217	GLN	0	-0.084	-0.046	22.138	-0.021	-0.021	0.000	0.000	0.000	0.000
166	B	218	LEU	0	-0.016	0.008	17.639	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	219	THR	0	0.020	0.009	21.835	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	220	VAL	0	0.018	0.009	21.940	0.020	0.020	0.000	0.000	0.000	0.000
169	B	221	GLU	-1	-0.853	-0.927	23.196	0.167	0.167	0.000	0.000	0.000	0.000
170	B	222	LYS	1	0.893	0.944	19.808	-0.188	-0.188	0.000	0.000	0.000	0.000
171	B	223	TYR	0	0.069	0.051	16.935	-0.007	-0.007	0.000	0.000	0.000	0.000
172	B	224	ARG	1	0.843	0.934	22.635	-0.132	-0.132	0.000	0.000	0.000	0.000
173	B	225	PRO	0	0.033	0.015	24.611	-0.007	-0.007	0.000	0.000	0.000	0.000
174	B	226	LEU	0	0.049	0.024	20.717	-0.009	-0.009	0.000	0.000	0.000	0.000
175	B	227	LEU	0	-0.023	-0.004	24.678	-0.009	-0.009	0.000	0.000	0.000	0.000
176	B	228	VAL	0	-0.004	-0.011	27.186	-0.008	-0.008	0.000	0.000	0.000	0.000
177	B	229	SER	0	0.026	0.012	28.265	-0.011	-0.011	0.000	0.000	0.000	0.000
178	B	230	ILE	0	-0.029	0.005	24.791	-0.005	-0.005	0.000	0.000	0.000	0.000
179	B	231	VAL	0	-0.062	-0.035	29.316	-0.005	-0.005	0.000	0.000	0.000	0.000
180	B	232	GLY	0	0.005	-0.020	32.404	-0.006	-0.006	0.000	0.000	0.000	0.000
181	B	233	TYR	0	0.000	-0.014	32.091	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	234	GLU	-1	-0.771	-0.859	31.254	0.088	0.088	0.000	0.000	0.000	0.000
183	B	235	TYR	0	-0.072	-0.023	34.554	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	236	LEU	0	-0.055	-0.057	37.561	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	237	VAL	0	0.038	0.031	36.171	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	238	GLY	0	0.028	0.036	36.971	0.004	0.004	0.000	0.000	0.000	0.000
187	B	239	THR	0	-0.003	-0.012	33.510	0.005	0.005	0.000	0.000	0.000	0.000
188	B	240	THR	0	-0.061	-0.041	30.407	0.002	0.002	0.000	0.000	0.000	0.000
189	B	241	VAL	0	-0.031	-0.024	32.717	0.002	0.002	0.000	0.000	0.000	0.000
190	B	242	PRO	0	-0.085	-0.017	34.192	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	243	GLU	-1	-0.780	-0.892	37.294	0.044	0.044	0.000	0.000	0.000	0.000
192	B	244	LYS	1	0.851	0.931	40.146	-0.051	-0.051	0.000	0.000	0.000	0.000
193	B	245	LYS	1	0.850	0.909	37.733	-0.066	-0.066	0.000	0.000	0.000	0.000
194	B	246	ILE	0	0.084	0.046	35.318	0.001	0.001	0.000	0.000	0.000	0.000
195	B	247	ASN	0	0.004	0.010	30.537	0.005	0.005	0.000	0.000	0.000	0.000
196	B	248	HIS	0	0.076	0.031	32.717	0.000	0.000	0.000	0.000	0.000	0.000
197	B	249	ILE	0	0.030	0.022	27.187	0.004	0.004	0.000	0.000	0.000	0.000
198	B	250	TYR	0	0.024	-0.001	25.067	0.000	0.000	0.000	0.000	0.000	0.000
199	B	251	TYR	0	-0.004	-0.060	29.258	0.001	0.001	0.000	0.000	0.000	0.000
200	B	252	GLN	0	0.010	0.013	31.122	-0.007	-0.007	0.000	0.000	0.000	0.000
201	B	253	LEU	0	-0.014	-0.006	24.825	0.000	0.000	0.000	0.000	0.000	0.000
202	B	254	ALA	0	0.012	0.026	28.260	0.003	0.003	0.000	0.000	0.000	0.000
203	B	255	THR	0	-0.035	-0.026	29.885	-0.010	-0.010	0.000	0.000	0.000	0.000
204	B	256	PHE	0	-0.040	-0.022	30.895	-0.008	-0.008	0.000	0.000	0.000	0.000
205	B	257	ASP	-1	-0.907	-0.944	27.617	0.146	0.146	0.000	0.000	0.000	0.000
206	B	258	ASN	0	0.018	-0.005	26.981	0.014	0.014	0.000	0.000	0.000	0.000
207	B	259	TYR	0	-0.017	-0.017	26.378	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	260	PRO	0	0.024	0.014	25.123	0.018	0.018	0.000	0.000	0.000	0.000
209	B	261	PHE	0	0.057	0.012	17.236	-0.007	-0.007	0.000	0.000	0.000	0.000
210	B	262	ASP	-1	-0.866	-0.922	22.649	0.238	0.238	0.000	0.000	0.000	0.000
211	B	263	LEU	0	-0.012	-0.021	24.248	-0.009	-0.009	0.000	0.000	0.000	0.000
212	B	264	LEU	0	-0.007	-0.010	23.037	-0.010	-0.010	0.000	0.000	0.000	0.000
213	B	265	ARG	1	0.786	0.877	19.196	-0.388	-0.388	0.000	0.000	0.000	0.000
214	B	266	PHE	0	-0.064	-0.030	24.601	-0.011	-0.011	0.000	0.000	0.000	0.000
215	B	267	GLN	0	0.020	0.004	27.935	-0.012	-0.012	0.000	0.000	0.000	0.000
216	B	268	LEU	0	0.018	0.013	24.791	-0.012	-0.012	0.000	0.000	0.000	0.000
217	B	269	SER	0	-0.036	-0.029	28.552	-0.010	-0.010	0.000	0.000	0.000	0.000
218	B	270	SER	0	-0.045	-0.016	30.139	-0.012	-0.012	0.000	0.000	0.000	0.000
219	B	271	LEU	0	-0.047	-0.003	29.931	-0.006	-0.006	0.000	0.000	0.000	0.000
220	B	272	ILE	0	-0.003	0.005	33.678	-0.006	-0.006	0.000	0.000	0.000	0.000
221	B	273	SER	0	0.000	-0.009	36.286	0.002	0.002	0.000	0.000	0.000	0.000
222	B	274	THR	0	-0.002	-0.011	38.256	0.001	0.001	0.000	0.000	0.000	0.000
223	B	275	PRO	0	0.039	0.031	39.719	-0.004	-0.004	0.000	0.000	0.000	0.000
224	B	276	THR	0	0.047	0.011	43.213	0.000	0.000	0.000	0.000	0.000	0.000
225	B	277	SER	0	0.052	0.026	45.972	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	278	ILE	0	-0.010	0.003	40.828	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	279	LEU	0	0.015	-0.011	41.166	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	280	GLU	-1	-0.937	-0.951	43.766	0.048	0.048	0.000	0.000	0.000	0.000
229	B	281	ARG	1	0.957	0.984	44.096	-0.060	-0.060	0.000	0.000	0.000	0.000
230	B	282	ILE	0	-0.053	-0.022	40.810	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	283	THR	0	-0.036	-0.012	43.895	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	284	LYS	1	0.900	0.965	46.115	-0.043	-0.043	0.000	0.000	0.000	0.000
233	B	285	GLU	-1	-0.949	-0.998	46.457	0.043	0.043	0.000	0.000	0.000	0.000
234	B	286	GLY	0	0.009	0.014	43.323	0.000	0.000	0.000	0.000	0.000	0.000
235	B	287	LEU	0	0.012	0.003	36.406	0.002	0.002	0.000	0.000	0.000	0.000
236	B	288	PHE	0	0.004	-0.005	34.913	0.004	0.004	0.000	0.000	0.000	0.000
237	B	289	LYS	1	0.928	0.979	40.183	-0.051	-0.051	0.000	0.000	0.000	0.000
238	B	290	ILE	0	0.034	0.013	41.884	0.002	0.002	0.000	0.000	0.000	0.000
239	B	291	ILE	0	-0.040	-0.017	42.526	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	292	THR	0	0.014	0.011	43.647	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	303	THR	0	-0.010	-0.011	38.363	0.001	0.001	0.000	0.000	0.000	0.000
242	B	304	VAL	0	0.034	0.018	37.142	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	305	LEU	0	-0.038	-0.013	37.337	0.004	0.004	0.000	0.000	0.000	0.000
244	B	306	PHE	0	0.027	0.005	33.850	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	307	ARG	1	0.938	0.984	37.414	-0.054	-0.054	0.000	0.000	0.000	0.000
246	B	308	GLY	0	0.031	0.066	36.627	0.003	0.003	0.000	0.000	0.000	0.000
247	B	309	ILE	0	0.036	0.011	35.309	-0.005	-0.005	0.000	0.000	0.000	0.000
248	B	310	ASN	0	0.030	0.039	37.939	-0.002	-0.002	0.000	0.000	0.000	0.000
249	B	311	GLY	0	-0.047	-0.040	39.902	-0.004	-0.004	0.000	0.000	0.000	0.000
250	B	312	SER	0	-0.068	-0.054	37.799	-0.003	-0.003	0.000	0.000	0.000	0.000
251	B	313	GLU	-1	-0.904	-0.973	39.750	0.056	0.056	0.000	0.000	0.000	0.000
252	B	314	SER	0	0.011	0.014	34.829	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	315	PHE	0	0.020	0.000	35.027	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	316	LEU	0	-0.011	0.005	31.850	0.007	0.007	0.000	0.000	0.000	0.000
255	B	317	ASN	0	-0.028	0.000	29.211	-0.004	-0.004	0.000	0.000	0.000	0.000
256	B	318	ILE	0	0.003	-0.005	27.899	0.006	0.006	0.000	0.000	0.000	0.000
257	B	319	LYS	1	0.833	0.934	24.183	-0.125	-0.125	0.000	0.000	0.000	0.000
258	B	320	ARG	1	0.983	0.986	23.472	-0.058	-0.058	0.000	0.000	0.000	0.000
259	B	321	TYR	0	-0.026	-0.047	18.458	0.011	0.011	0.000	0.000	0.000	0.000
260	B	322	ARG	1	0.972	0.986	16.267	-0.080	-0.080	0.000	0.000	0.000	0.000
261	B	323	ARG	1	1.002	1.013	11.324	0.255	0.255	0.000	0.000	0.000	0.000
262	B	324	PHE	0	-0.034	-0.003	9.003	-0.050	-0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:LEU)