FMO DATABASE

FMODB ID: 5J49Z

Calculation Name: 4J9J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4J9J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0C6

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2747400.256651
FMO2-HF: Nuclear repulsion	2660344.179006
FMO2-HF: Total energy	-87056.077644
FMO2-MP2: Total energy	-87312.07969

3D Structure Molmil

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:0:LEU)

Summations of interaction energy for fragment #1(A:0: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.
-21.197	-12.942	15.44	-7.773	-15.923	-0.048

Interaction energy analysis for fragmet #1(A:0:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.006

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	2	ASP	-1	-0.792	-0.871	3.665	-5.758	-3.591	0.012	-1.141	-1.039	0.004
4	A	3	LYS	1	0.754	0.855	5.471	1.639	1.639	0.000	0.000	0.000	0.000
5	A	4	VAL	0	-0.026	0.004	7.748	-0.185	-0.185	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.017	0.008	9.938	0.154	0.154	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.037	-0.019	13.182	0.015	0.015	0.000	0.000	0.000	0.000
8	A	7	ASN	0	0.038	0.002	15.843	0.042	0.042	0.000	0.000	0.000	0.000
9	A	8	THR	0	0.020	0.002	19.425	0.003	0.003	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.016	0.012	17.351	0.016	0.016	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.010	0.016	18.756	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	11	VAL	0	-0.009	-0.011	20.312	0.022	0.022	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.793	-0.885	23.147	-0.202	-0.202	0.000	0.000	0.000	0.000
14	A	13	ASN	0	0.014	0.030	20.578	0.030	0.030	0.000	0.000	0.000	0.000
15	A	14	PRO	0	0.071	0.046	21.575	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.053	-0.043	21.984	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.016	-0.005	15.517	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	17	ILE	0	0.009	0.005	16.765	-0.072	-0.072	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.002	-0.011	16.671	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.043	-0.018	16.493	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	20	ILE	0	-0.002	0.010	11.012	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.027	0.022	12.522	-0.087	-0.087	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.062	-0.035	14.418	0.017	0.017	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.073	-0.043	10.729	0.102	0.102	0.000	0.000	0.000	0.000
25	A	24	PHE	0	-0.005	-0.015	6.932	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.052	0.051	9.883	-0.095	-0.095	0.000	0.000	0.000	0.000
27	A	26	SER	0	0.024	-0.027	12.426	-0.104	-0.104	0.000	0.000	0.000	0.000
28	A	27	GLN	0	-0.035	-0.021	9.441	0.146	0.146	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.003	0.011	9.096	-0.086	-0.086	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.038	-0.025	10.525	-0.111	-0.111	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.035	0.021	13.189	0.116	0.116	0.000	0.000	0.000	0.000
32	A	31	VAL	0	0.018	-0.004	15.597	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.014	-0.002	17.455	0.035	0.035	0.000	0.000	0.000	0.000
34	A	33	ILE	0	-0.040	-0.025	19.183	0.016	0.016	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.833	-0.910	22.977	-0.240	-0.240	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.006	-0.014	25.104	0.001	0.001	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.882	0.950	28.733	0.149	0.149	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.769	0.846	32.251	0.126	0.126	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.068	-0.055	35.172	0.004	0.004	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.920	-0.960	37.946	-0.093	-0.093	0.000	0.000	0.000	0.000
41	A	40	GLY	0	-0.002	0.013	40.726	0.002	0.002	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.830	-0.917	37.058	-0.135	-0.135	0.000	0.000	0.000	0.000
43	A	42	PHE	0	-0.024	-0.011	32.591	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	43	MET	0	-0.015	0.017	32.734	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.064	0.028	27.243	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	45	PHE	0	-0.067	-0.036	27.321	0.017	0.017	0.000	0.000	0.000	0.000
47	A	46	THR	0	0.063	0.033	23.885	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	47	TYR	0	-0.086	-0.080	23.301	0.019	0.019	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.030	0.016	21.757	0.020	0.020	0.000	0.000	0.000	0.000
50	A	49	GLY	0	0.050	0.027	24.009	0.019	0.019	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.803	0.907	27.186	0.165	0.165	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.876	0.939	27.428	0.203	0.203	0.000	0.000	0.000	0.000
53	A	52	ASN	0	0.041	0.012	29.038	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.022	-0.032	27.365	0.002	0.002	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.008	0.013	30.338	0.001	0.001	0.000	0.000	0.000	0.000
56	A	55	ILE	0	-0.025	-0.010	28.547	0.004	0.004	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.039	0.018	31.652	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.034	-0.026	27.825	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.880	0.911	29.744	0.130	0.130	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.807	-0.876	31.375	-0.163	-0.163	0.000	0.000	0.000	0.000
61	A	60	TRP	0	-0.004	-0.016	22.582	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.020	0.006	26.231	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.033	0.025	26.233	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.783	-0.871	25.887	-0.256	-0.256	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.023	-0.020	21.824	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.699	-0.809	21.916	-0.287	-0.287	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.734	0.845	23.302	0.238	0.238	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.776	0.880	21.596	0.271	0.271	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.057	0.047	19.665	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	69	ALA	0	0.003	0.000	17.495	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.006	0.008	15.731	0.035	0.035	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.808	-0.889	15.284	-0.565	-0.565	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.008	0.003	18.356	-0.032	-0.032	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.045	-0.013	16.771	0.010	0.010	0.000	0.000	0.000	0.000
75	A	74	LEU	0	0.023	0.022	20.030	0.010	0.010	0.000	0.000	0.000	0.000
76	A	75	ALA	0	0.004	-0.014	23.023	0.008	0.008	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.055	-0.040	25.021	0.010	0.010	0.000	0.000	0.000	0.000
78	A	85	GLY	0	-0.016	-0.029	32.860	0.000	0.000	0.000	0.000	0.000	0.000
79	A	86	TYR	0	0.048	0.016	24.903	0.005	0.005	0.000	0.000	0.000	0.000
80	A	87	ASP	-1	-0.736	-0.807	30.006	-0.135	-0.135	0.000	0.000	0.000	0.000
81	A	88	THR	0	0.007	-0.016	31.500	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.841	-0.898	33.089	-0.115	-0.115	0.000	0.000	0.000	0.000
83	A	90	MET	0	-0.012	0.009	29.334	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	91	ILE	0	-0.039	-0.019	27.994	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	92	ARG	1	0.873	0.930	30.394	0.115	0.115	0.000	0.000	0.000	0.000
86	A	93	PHE	0	-0.044	-0.015	32.361	0.001	0.001	0.000	0.000	0.000	0.000
87	A	94	VAL	0	0.009	-0.013	27.055	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.792	0.879	25.260	0.223	0.223	0.000	0.000	0.000	0.000
89	A	96	PRO	0	-0.034	-0.009	29.816	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.052	-0.018	30.317	0.004	0.004	0.000	0.000	0.000	0.000
91	A	98	THR	0	-0.049	-0.041	24.975	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	99	THR	0	-0.038	-0.022	25.320	0.006	0.006	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.032	0.002	20.024	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	101	PRO	0	0.010	0.002	18.637	0.025	0.025	0.000	0.000	0.000	0.000
95	A	102	ILE	0	-0.026	-0.012	21.150	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	103	ILE	0	-0.010	-0.008	16.756	0.022	0.022	0.000	0.000	0.000	0.000
97	A	104	ALA	0	0.033	0.010	21.361	0.003	0.003	0.000	0.000	0.000	0.000
98	A	105	SER	0	-0.024	-0.028	21.568	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	106	GLY	0	0.011	0.010	22.253	0.021	0.021	0.000	0.000	0.000	0.000
100	A	107	GLY	0	-0.036	-0.025	24.220	0.002	0.002	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.047	-0.011	26.317	0.014	0.014	0.000	0.000	0.000	0.000
102	A	109	GLY	0	0.039	0.000	27.257	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	110	LYS	1	0.804	0.894	29.307	0.079	0.079	0.000	0.000	0.000	0.000
104	A	111	MET	0	0.060	0.038	29.209	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	112	GLU	-1	-0.816	-0.891	31.674	-0.078	-0.078	0.000	0.000	0.000	0.000
106	A	113	HIS	0	0.014	0.001	31.184	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	114	PHE	0	0.027	0.000	26.208	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	115	LEU	0	0.000	0.005	29.563	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	116	GLU	-1	-0.760	-0.869	32.318	-0.117	-0.117	0.000	0.000	0.000	0.000
110	A	117	ALA	0	-0.016	-0.002	28.055	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	118	PHE	0	-0.017	-0.012	24.484	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.051	-0.010	29.417	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	120	ALA	0	-0.065	-0.037	31.389	0.003	0.003	0.000	0.000	0.000	0.000
114	A	121	GLY	0	0.024	0.008	29.849	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	122	ALA	0	-0.041	-0.013	25.416	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	123	ASP	-1	-0.781	-0.870	22.143	-0.252	-0.252	0.000	0.000	0.000	0.000
117	A	124	LYS	1	0.764	0.861	15.762	0.511	0.511	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.021	0.008	22.006	0.009	0.009	0.000	0.000	0.000	0.000
119	A	126	SER	0	-0.006	0.008	17.769	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.006	-0.006	19.556	0.028	0.028	0.000	0.000	0.000	0.000
121	A	128	ASN	0	-0.003	-0.028	17.899	0.002	0.002	0.000	0.000	0.000	0.000
122	A	129	THR	0	0.024	-0.001	20.405	0.013	0.013	0.000	0.000	0.000	0.000
123	A	130	ALA	0	0.043	0.023	23.716	0.012	0.012	0.000	0.000	0.000	0.000
124	A	131	ALA	0	0.009	0.015	20.665	0.008	0.008	0.000	0.000	0.000	0.000
125	A	132	VAL	0	0.020	0.002	20.806	0.012	0.012	0.000	0.000	0.000	0.000
126	A	133	GLU	-1	-0.806	-0.874	22.629	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	134	ASN	0	0.004	0.023	25.842	0.010	0.010	0.000	0.000	0.000	0.000
128	A	135	PRO	0	0.072	0.038	22.907	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	136	SER	0	-0.056	-0.037	24.127	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.019	-0.011	25.530	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	138	ILE	0	0.001	0.008	19.527	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	139	THR	0	0.004	-0.007	23.050	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	140	GLN	0	-0.043	-0.022	25.159	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	141	ILE	0	0.011	0.016	24.180	0.000	0.000	0.000	0.000	0.000	0.000
135	A	142	ALA	0	0.017	0.019	22.640	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	143	GLN	0	-0.054	-0.031	24.487	0.004	0.004	0.000	0.000	0.000	0.000
137	A	144	THR	0	-0.075	-0.044	27.742	0.010	0.010	0.000	0.000	0.000	0.000
138	A	145	PHE	0	-0.009	-0.013	25.752	0.002	0.002	0.000	0.000	0.000	0.000
139	A	146	GLY	0	0.054	0.052	23.592	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	147	SER	0	0.011	-0.032	19.100	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	148	GLN	0	-0.036	-0.024	17.721	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	149	ALA	0	0.003	0.013	18.726	-0.040	-0.040	0.000	0.000	0.000	0.000
143	A	150	VAL	0	-0.022	-0.019	19.797	0.004	0.004	0.000	0.000	0.000	0.000
144	A	151	VAL	0	0.031	0.023	14.917	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	152	VAL	0	0.013	-0.006	15.540	0.047	0.047	0.000	0.000	0.000	0.000
146	A	153	ALA	0	0.021	0.018	14.478	-0.045	-0.045	0.000	0.000	0.000	0.000
147	A	154	ILE	0	0.000	0.013	12.329	0.062	0.062	0.000	0.000	0.000	0.000
148	A	155	VAL	0	0.001	-0.005	13.082	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	156	ALA	0	0.006	0.000	12.748	0.032	0.032	0.000	0.000	0.000	0.000
150	A	157	LYS	1	0.897	0.950	14.359	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.751	0.827	9.576	-0.176	-0.176	0.000	0.000	0.000	0.000
152	A	159	VAL	0	-0.043	-0.038	15.933	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	160	ASP	-1	-0.892	-0.948	19.599	0.089	0.089	0.000	0.000	0.000	0.000
154	A	161	GLY	0	-0.028	-0.006	18.462	0.003	0.003	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.879	-0.936	15.727	0.232	0.232	0.000	0.000	0.000	0.000
156	A	163	PHE	0	-0.003	-0.007	9.880	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	164	MET	0	0.009	0.025	14.541	0.001	0.001	0.000	0.000	0.000	0.000
158	A	165	VAL	0	0.041	0.016	15.832	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	166	PHE	0	-0.033	-0.009	17.676	0.004	0.004	0.000	0.000	0.000	0.000
160	A	167	THR	0	0.035	0.014	19.339	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	168	TYR	0	-0.100	-0.085	22.029	0.002	0.002	0.000	0.000	0.000	0.000
162	A	169	SER	0	-0.002	-0.011	22.004	0.002	0.002	0.000	0.000	0.000	0.000
163	A	170	GLY	0	0.029	0.012	20.336	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	171	LYS	1	0.873	0.941	21.024	0.103	0.103	0.000	0.000	0.000	0.000
165	A	172	LYS	1	0.888	0.950	23.999	0.044	0.044	0.000	0.000	0.000	0.000
166	A	173	ASN	0	0.054	0.028	21.958	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	174	THR	0	-0.035	-0.048	20.764	0.004	0.004	0.000	0.000	0.000	0.000
168	A	175	GLY	0	0.007	0.011	22.595	0.001	0.001	0.000	0.000	0.000	0.000
169	A	176	ILE	0	-0.008	0.004	19.171	0.013	0.013	0.000	0.000	0.000	0.000
170	A	177	LEU	0	0.041	0.018	16.894	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	178	LEU	0	-0.046	-0.037	10.264	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	179	ARG	1	0.809	0.872	12.657	-0.241	-0.241	0.000	0.000	0.000	0.000
173	A	180	ASP	-1	-0.778	-0.861	13.678	0.179	0.179	0.000	0.000	0.000	0.000
174	A	181	TRP	0	0.007	-0.007	15.722	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	182	VAL	0	0.005	0.000	10.058	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	183	VAL	0	0.028	0.022	13.350	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	184	GLU	-1	-0.818	-0.886	15.385	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	185	VAL	0	-0.023	-0.021	14.454	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.747	-0.829	12.874	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	187	LYS	1	0.883	0.937	16.434	-0.103	-0.103	0.000	0.000	0.000	0.000
181	A	188	ARG	1	0.771	0.875	19.882	0.008	0.008	0.000	0.000	0.000	0.000
182	A	189	GLY	0	0.052	0.045	19.805	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	190	ALA	0	-0.001	-0.005	16.385	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	191	GLY	0	0.026	0.017	16.398	0.021	0.021	0.000	0.000	0.000	0.000
185	A	192	GLU	-1	-0.803	-0.887	12.376	-0.853	-0.853	0.000	0.000	0.000	0.000
186	A	193	ILE	0	0.011	0.010	9.961	0.116	0.116	0.000	0.000	0.000	0.000
187	A	194	LEU	0	-0.027	-0.005	10.406	-0.178	-0.178	0.000	0.000	0.000	0.000
188	A	195	LEU	0	0.016	0.012	6.624	0.131	0.131	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.036	-0.038	9.721	-0.101	-0.101	0.000	0.000	0.000	0.000
190	A	197	SER	0	0.011	-0.020	9.851	0.039	0.039	0.000	0.000	0.000	0.000
191	A	198	ILE	0	-0.078	-0.021	12.283	-0.040	-0.040	0.000	0.000	0.000	0.000
192	A	199	ASP	-1	-0.767	-0.888	13.089	0.067	0.067	0.000	0.000	0.000	0.000
193	A	200	ARG	1	0.947	0.968	13.351	0.020	0.020	0.000	0.000	0.000	0.000
194	A	201	VAL	0	-0.010	-0.011	12.885	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	202	GLY	0	0.043	0.027	9.917	0.043	0.043	0.000	0.000	0.000	0.000
196	A	203	THR	0	-0.031	0.008	10.605	-0.057	-0.057	0.000	0.000	0.000	0.000
197	A	204	LYS	1	0.818	0.875	11.612	0.409	0.409	0.000	0.000	0.000	0.000
198	A	205	SER	0	-0.050	-0.003	12.304	-0.049	-0.049	0.000	0.000	0.000	0.000
199	A	206	GLY	0	0.006	-0.010	10.155	-0.083	-0.083	0.000	0.000	0.000	0.000
200	A	207	TYR	0	0.006	-0.004	6.258	0.052	0.052	0.000	0.000	0.000	0.000
201	A	208	ASP	-1	-0.703	-0.793	7.320	0.286	0.286	0.000	0.000	0.000	0.000
202	A	209	THR	0	0.022	0.004	3.246	-0.162	0.270	0.037	-0.129	-0.340	0.001
203	A	210	GLU	-1	-0.901	-0.928	3.629	0.415	0.881	0.013	-0.210	-0.269	-0.001
204	A	211	MET	0	-0.012	0.006	6.255	0.146	0.146	0.000	0.000	0.000	0.000
205	A	212	ILE	0	0.007	-0.003	2.251	-0.205	-1.048	4.407	-0.722	-2.841	0.003
206	A	213	ARG	1	0.918	0.958	2.324	-3.079	-0.905	1.419	-1.336	-2.257	-0.001
207	A	214	PHE	0	-0.034	-0.013	3.079	0.665	-0.033	0.034	0.897	-0.234	0.000
208	A	215	VAL	0	0.019	-0.005	6.004	-0.077	-0.077	0.000	0.000	0.000	0.000
209	A	216	ARG	1	0.797	0.881	2.496	-0.455	0.952	1.422	-0.651	-2.178	0.000
210	A	217	PRO	0	-0.034	-0.009	4.640	-0.337	-0.252	-0.001	-0.013	-0.071	0.000
211	A	218	LEU	0	-0.065	-0.024	7.596	-0.188	-0.188	0.000	0.000	0.000	0.000
212	A	219	THR	0	-0.038	-0.042	8.162	-0.177	-0.177	0.000	0.000	0.000	0.000
213	A	220	THR	0	-0.059	-0.046	8.660	0.022	0.022	0.000	0.000	0.000	0.000
214	A	221	LEU	0	-0.034	0.004	10.273	-0.111	-0.111	0.000	0.000	0.000	0.000
215	A	222	PRO	0	-0.004	-0.003	8.068	-0.122	-0.122	0.000	0.000	0.000	0.000
216	A	223	ILE	0	-0.038	-0.013	4.350	0.179	0.365	-0.001	-0.020	-0.165	0.000
217	A	224	ILE	0	-0.008	-0.007	7.227	-0.634	-0.634	0.000	0.000	0.000	0.000
218	A	225	ALA	0	0.029	0.002	5.396	0.319	0.319	0.000	0.000	0.000	0.000
219	A	226	SER	0	0.028	0.004	7.489	0.063	0.063	0.000	0.000	0.000	0.000
220	A	227	GLY	0	0.054	0.031	10.405	0.040	0.040	0.000	0.000	0.000	0.000
221	A	228	GLY	0	-0.046	-0.031	11.638	0.102	0.102	0.000	0.000	0.000	0.000
222	A	229	ALA	0	-0.004	0.020	11.456	0.057	0.057	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.011	0.007	13.550	0.003	0.003	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.818	0.899	14.974	0.333	0.333	0.000	0.000	0.000	0.000
225	A	232	MET	0	0.050	0.038	12.694	-0.100	-0.100	0.000	0.000	0.000	0.000
226	A	233	GLU	-1	-0.808	-0.908	11.750	-0.495	-0.495	0.000	0.000	0.000	0.000
227	A	234	HIS	0	-0.010	-0.007	10.346	-0.060	-0.060	0.000	0.000	0.000	0.000
228	A	235	PHE	0	0.032	-0.009	8.588	-0.109	-0.109	0.000	0.000	0.000	0.000
229	A	236	LEU	0	0.019	0.022	7.429	-0.405	-0.405	0.000	0.000	0.000	0.000
230	A	237	GLU	-1	-0.870	-0.934	5.452	-1.100	-1.100	0.000	0.000	0.000	0.000
231	A	238	ALA	0	-0.035	-0.006	3.191	-1.773	-0.578	0.083	-0.496	-0.782	-0.004
232	A	239	PHE	0	-0.023	-0.008	2.042	-8.645	-6.961	8.015	-3.952	-5.747	-0.050

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:LEU)