FMO DATABASE

FMODB ID: QY78Y

Calculation Name: 3FS3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FS3

Chain ID: A

ChEMBL ID:

UniProt ID: Q8I608

Base Structure: X-ray

Registration Date: 2023-06-21

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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2300679.512332
FMO2-HF: Nuclear repulsion	2217835.883727
FMO2-HF: Total energy	-82843.628605
FMO2-MP2: Total energy	-83090.303902

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:33:THR)

Summations of interaction energy for fragment #1(A:33:THR)

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.
-7.34	-2.445	0.854	-2.071	-3.678	0.01

Interaction energy analysis for fragmet #1(A:33:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.045

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	35	LEU	0	-0.011	0.007	2.488	-1.466	1.734	0.332	-1.394	-2.138	0.003
4	A	36	THR	0	0.018	-0.008	4.894	-0.066	-0.040	-0.001	-0.009	-0.016	0.000
5	A	37	GLU	-1	-0.798	-0.912	6.980	2.727	2.727	0.000	0.000	0.000	0.000
6	A	38	GLU	-1	-0.817	-0.874	8.684	1.279	1.279	0.000	0.000	0.000	0.000
7	A	39	GLN	0	-0.019	-0.017	6.939	0.135	0.135	0.000	0.000	0.000	0.000
8	A	40	LYS	1	0.795	0.894	2.939	-4.033	-2.604	0.522	-0.635	-1.316	0.007
9	A	41	GLU	-1	-0.819	-0.905	5.991	1.551	1.597	-0.001	0.000	-0.045	0.000
10	A	42	THR	0	-0.083	-0.044	9.638	-0.405	-0.405	0.000	0.000	0.000	0.000
11	A	43	LEU	0	0.012	0.008	3.819	-0.579	-0.385	0.002	-0.033	-0.163	0.000
12	A	44	LYS	1	0.845	0.904	6.639	-3.257	-3.257	0.000	0.000	0.000	0.000
13	A	45	LYS	1	0.957	0.987	9.525	-1.421	-1.421	0.000	0.000	0.000	0.000
14	A	46	LEU	0	0.043	0.021	10.503	-0.180	-0.180	0.000	0.000	0.000	0.000
15	A	47	LYS	1	0.908	0.954	8.455	-1.456	-1.456	0.000	0.000	0.000	0.000
16	A	48	LEU	0	0.009	0.017	11.463	-0.161	-0.161	0.000	0.000	0.000	0.000
17	A	49	TYR	0	0.046	0.006	14.566	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	50	GLN	0	-0.021	0.008	13.731	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	51	LYS	1	0.845	0.907	15.386	-0.544	-0.544	0.000	0.000	0.000	0.000
20	A	52	GLU	-1	-0.865	-0.926	16.935	0.413	0.413	0.000	0.000	0.000	0.000
21	A	53	TYR	0	-0.071	-0.055	18.921	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	54	TYR	0	0.029	0.003	15.484	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	55	ASP	-1	-0.865	-0.899	20.930	0.326	0.326	0.000	0.000	0.000	0.000
24	A	56	TYR	0	-0.065	-0.035	23.137	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	57	GLU	-1	-0.851	-0.902	22.242	0.294	0.294	0.000	0.000	0.000	0.000
26	A	58	SER	0	0.006	-0.019	23.808	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	59	LYS	1	0.804	0.894	26.017	-0.309	-0.309	0.000	0.000	0.000	0.000
28	A	60	PHE	0	0.054	0.026	28.682	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	61	GLU	-1	-0.938	-0.966	27.973	0.166	0.166	0.000	0.000	0.000	0.000
30	A	62	TYR	0	-0.004	-0.001	30.334	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	63	GLU	-1	-0.925	-0.973	32.561	0.166	0.166	0.000	0.000	0.000	0.000
32	A	64	LEU	0	-0.034	-0.007	32.329	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	65	PHE	0	-0.018	-0.018	30.871	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	66	LEU	0	-0.005	0.002	36.060	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	67	LEU	0	-0.035	-0.016	38.163	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	68	ARG	1	0.949	0.966	35.294	-0.120	-0.120	0.000	0.000	0.000	0.000
37	A	69	GLN	0	0.025	0.018	39.569	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	70	LYS	1	0.961	0.994	42.172	-0.102	-0.102	0.000	0.000	0.000	0.000
39	A	71	TYR	0	-0.013	-0.019	43.299	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	72	HIS	0	-0.019	0.009	43.955	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	73	ASP	-1	-0.875	-0.951	45.846	0.070	0.070	0.000	0.000	0.000	0.000
42	A	74	LEU	0	-0.091	-0.045	47.848	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	75	TYR	0	-0.013	-0.015	45.602	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	76	GLY	0	0.043	0.039	50.210	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	77	PRO	0	0.040	0.009	51.844	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	78	ILE	0	-0.076	-0.038	52.675	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	79	TYR	0	0.010	0.003	48.426	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	80	ASP	-1	-0.830	-0.899	55.088	0.042	0.042	0.000	0.000	0.000	0.000
49	A	81	LYS	1	0.913	0.958	57.545	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	82	ARG	1	0.828	0.929	53.322	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	83	ARG	1	0.836	0.911	57.675	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	84	GLU	-1	-0.860	-0.938	60.427	0.033	0.033	0.000	0.000	0.000	0.000
53	A	85	ALA	0	-0.026	-0.014	63.036	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	86	LEU	0	-0.034	-0.007	60.090	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	87	VAL	0	-0.032	-0.026	62.475	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	88	GLY	0	-0.006	0.020	65.501	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	89	ASN	0	-0.054	-0.049	66.373	0.001	0.001	0.000	0.000	0.000	0.000
58	A	90	GLY	0	0.033	0.014	69.139	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	91	GLU	-1	-0.948	-0.959	67.830	0.024	0.024	0.000	0.000	0.000	0.000
60	A	92	ALA	0	-0.005	0.001	69.144	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	93	LYS	1	0.896	0.941	68.718	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	94	ILE	0	-0.004	-0.007	67.528	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	95	GLY	0	0.034	0.029	64.146	0.001	0.001	0.000	0.000	0.000	0.000
64	A	96	THR	0	-0.062	-0.048	61.855	0.000	0.000	0.000	0.000	0.000	0.000
65	A	97	PRO	0	-0.009	0.008	64.926	0.000	0.000	0.000	0.000	0.000	0.000
66	A	98	ASN	0	-0.055	-0.029	67.455	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	99	LEU	0	-0.083	-0.038	63.891	0.000	0.000	0.000	0.000	0.000	0.000
68	A	100	PRO	0	0.050	0.025	65.611	0.000	0.000	0.000	0.000	0.000	0.000
69	A	101	GLU	-1	-0.825	-0.900	64.352	0.021	0.021	0.000	0.000	0.000	0.000
70	A	102	PHE	0	-0.007	0.004	58.147	0.001	0.001	0.000	0.000	0.000	0.000
71	A	103	TRP	0	0.008	-0.024	54.517	0.002	0.002	0.000	0.000	0.000	0.000
72	A	104	LEU	0	0.028	0.031	57.965	0.001	0.001	0.000	0.000	0.000	0.000
73	A	105	ARG	1	0.878	0.920	59.198	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	106	ALA	0	-0.021	-0.011	56.225	0.000	0.000	0.000	0.000	0.000	0.000
75	A	107	LEU	0	-0.027	-0.023	53.206	0.001	0.001	0.000	0.000	0.000	0.000
76	A	108	ARG	1	0.799	0.872	54.980	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	109	ASN	0	-0.059	-0.016	57.036	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	110	ASN	0	-0.029	-0.018	49.634	0.001	0.001	0.000	0.000	0.000	0.000
79	A	111	ASN	0	-0.004	-0.008	50.248	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	112	THR	0	0.013	-0.006	45.926	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	113	VAL	0	-0.005	-0.012	49.065	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	114	SER	0	-0.014	-0.008	51.177	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	115	HIS	0	-0.039	-0.025	49.536	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	116	VAL	0	-0.027	0.003	49.450	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	117	ILE	0	-0.038	-0.014	52.821	0.000	0.000	0.000	0.000	0.000	0.000
86	A	118	GLU	-1	-0.873	-0.932	56.359	0.010	0.010	0.000	0.000	0.000	0.000
87	A	119	ASP	-1	-0.873	-0.942	59.310	0.012	0.012	0.000	0.000	0.000	0.000
88	A	120	HIS	0	-0.037	-0.040	59.000	0.000	0.000	0.000	0.000	0.000	0.000
89	A	121	ASP	-1	-0.714	-0.832	57.649	0.013	0.013	0.000	0.000	0.000	0.000
90	A	122	GLU	-1	-0.833	-0.903	60.555	0.018	0.018	0.000	0.000	0.000	0.000
91	A	123	GLU	-1	-0.948	-0.982	62.595	0.011	0.011	0.000	0.000	0.000	0.000
92	A	124	ILE	0	-0.014	-0.010	60.895	0.000	0.000	0.000	0.000	0.000	0.000
93	A	125	LEU	0	0.005	-0.008	56.962	0.001	0.001	0.000	0.000	0.000	0.000
94	A	126	VAL	0	-0.016	0.005	61.030	0.002	0.002	0.000	0.000	0.000	0.000
95	A	127	TYR	0	-0.026	-0.017	63.530	0.000	0.000	0.000	0.000	0.000	0.000
96	A	128	LEU	0	-0.050	-0.005	56.312	0.001	0.001	0.000	0.000	0.000	0.000
97	A	129	ASN	0	0.064	0.008	60.399	0.001	0.001	0.000	0.000	0.000	0.000
98	A	130	ASP	-1	-0.868	-0.952	56.439	0.039	0.039	0.000	0.000	0.000	0.000
99	A	131	ILE	0	-0.010	0.009	51.616	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	132	ARG	1	0.841	0.922	50.568	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	133	CYS	0	0.030	0.010	44.835	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	134	ASP	-1	-0.823	-0.872	46.212	0.053	0.053	0.000	0.000	0.000	0.000
103	A	135	TYR	0	0.026	0.014	38.974	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	136	ILE	0	-0.009	0.008	39.461	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	137	LYS	1	0.812	0.891	41.727	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	145	GLY	0	0.007	0.001	36.611	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	146	PHE	0	-0.024	-0.028	37.998	0.003	0.003	0.000	0.000	0.000	0.000
108	A	147	ILE	0	0.013	0.010	41.562	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	148	LEU	0	0.003	0.009	45.013	0.002	0.002	0.000	0.000	0.000	0.000
110	A	149	SER	0	-0.013	-0.020	47.754	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	150	PHE	0	0.021	0.011	49.844	0.002	0.002	0.000	0.000	0.000	0.000
112	A	151	TYR	0	0.023	0.013	53.658	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	152	PHE	0	0.026	-0.002	56.539	0.000	0.000	0.000	0.000	0.000	0.000
114	A	153	ALA	0	0.017	0.021	60.940	0.000	0.000	0.000	0.000	0.000	0.000
115	A	154	THR	0	-0.018	-0.025	64.588	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	155	ASN	0	0.017	0.021	63.172	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	156	PRO	0	-0.018	-0.011	67.010	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	157	PHE	0	-0.022	-0.013	63.314	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	158	PHE	0	0.013	-0.003	59.386	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	159	SER	0	-0.036	-0.009	62.813	0.001	0.001	0.000	0.000	0.000	0.000
121	A	160	ASN	0	-0.023	-0.016	57.586	0.000	0.000	0.000	0.000	0.000	0.000
122	A	161	SER	0	0.045	0.022	60.134	0.000	0.000	0.000	0.000	0.000	0.000
123	A	162	VAL	0	-0.032	-0.022	54.376	0.002	0.002	0.000	0.000	0.000	0.000
124	A	163	LEU	0	-0.012	0.024	53.966	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	164	THR	0	-0.006	-0.024	49.547	0.002	0.002	0.000	0.000	0.000	0.000
126	A	165	LYS	1	0.816	0.889	44.439	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	166	THR	0	-0.035	-0.010	41.812	0.004	0.004	0.000	0.000	0.000	0.000
128	A	167	TYR	0	0.002	-0.029	39.434	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	168	HIS	0	-0.014	-0.008	36.901	0.010	0.010	0.000	0.000	0.000	0.000
130	A	169	MET	0	-0.008	-0.013	33.943	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	170	LYS	1	0.942	0.983	27.232	-0.068	-0.068	0.000	0.000	0.000	0.000
132	A	179	VAL	0	-0.001	-0.012	28.284	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	180	LEU	0	0.028	0.011	31.345	0.003	0.003	0.000	0.000	0.000	0.000
134	A	181	LEU	0	-0.082	-0.031	30.642	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	182	HIS	0	-0.078	-0.053	34.311	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	183	THR	0	0.024	0.016	38.009	0.004	0.004	0.000	0.000	0.000	0.000
137	A	184	GLU	-1	-0.846	-0.915	41.597	0.023	0.023	0.000	0.000	0.000	0.000
138	A	185	ALA	0	0.032	0.025	44.892	0.003	0.003	0.000	0.000	0.000	0.000
139	A	186	THR	0	-0.069	-0.018	48.511	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	187	VAL	0	0.000	0.002	51.875	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	188	ILE	0	0.022	0.016	54.031	0.002	0.002	0.000	0.000	0.000	0.000
142	A	189	ASP	-1	-0.880	-0.923	56.999	0.009	0.009	0.000	0.000	0.000	0.000
143	A	190	TRP	0	-0.020	-0.032	57.451	0.001	0.001	0.000	0.000	0.000	0.000
144	A	191	TYR	0	-0.021	-0.003	62.215	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	192	ASP	-1	-0.813	-0.915	65.628	0.002	0.002	0.000	0.000	0.000	0.000
146	A	193	ASN	0	-0.112	-0.072	67.378	0.000	0.000	0.000	0.000	0.000	0.000
147	A	194	LYS	1	0.878	0.942	65.296	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	195	ASN	0	0.039	0.030	58.934	0.001	0.001	0.000	0.000	0.000	0.000
149	A	196	ILE	0	0.018	0.016	59.386	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	197	LEU	0	0.024	0.038	54.895	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	198	LYS	1	0.854	0.930	56.091	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	199	LYS	1	1.005	1.010	60.865	0.000	0.000	0.000	0.000	0.000	0.000
153	A	222	ARG	1	0.811	0.906	57.446	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	223	ASP	-1	-0.863	-0.923	53.593	0.003	0.003	0.000	0.000	0.000	0.000
155	A	224	SER	0	-0.039	-0.056	54.621	0.000	0.000	0.000	0.000	0.000	0.000
156	A	225	PHE	0	0.070	0.036	52.002	0.000	0.000	0.000	0.000	0.000	0.000
157	A	226	PHE	0	-0.025	-0.031	52.813	0.001	0.001	0.000	0.000	0.000	0.000
158	A	227	HIS	0	-0.044	-0.030	50.863	0.000	0.000	0.000	0.000	0.000	0.000
159	A	228	PHE	0	0.014	0.032	46.060	0.000	0.000	0.000	0.000	0.000	0.000
160	A	229	PHE	0	-0.029	-0.012	48.509	0.002	0.002	0.000	0.000	0.000	0.000
161	A	230	THR	0	-0.034	-0.029	46.886	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	231	SER	0	-0.017	-0.009	44.768	0.003	0.003	0.000	0.000	0.000	0.000
163	A	232	HIS	0	0.021	0.015	41.237	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	233	LYS	1	0.936	0.951	37.623	0.003	0.003	0.000	0.000	0.000	0.000
165	A	234	VAL	0	0.066	0.048	33.260	0.002	0.002	0.000	0.000	0.000	0.000
166	A	247	GLU	-1	-0.946	-0.980	39.695	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	248	VAL	0	-0.005	-0.015	34.025	0.004	0.004	0.000	0.000	0.000	0.000
168	A	249	ALA	0	0.078	0.035	37.504	0.004	0.004	0.000	0.000	0.000	0.000
169	A	250	GLN	0	-0.021	-0.005	38.470	0.001	0.001	0.000	0.000	0.000	0.000
170	A	251	LEU	0	-0.012	-0.007	38.814	0.004	0.004	0.000	0.000	0.000	0.000
171	A	252	GLU	-1	-0.928	-0.960	33.777	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	253	MET	0	0.038	0.026	37.871	0.004	0.004	0.000	0.000	0.000	0.000
173	A	254	ILE	0	0.000	-0.007	40.772	0.003	0.003	0.000	0.000	0.000	0.000
174	A	255	ILE	0	-0.047	-0.027	37.425	0.004	0.004	0.000	0.000	0.000	0.000
175	A	256	GLU	-1	-0.946	-0.969	37.069	0.026	0.026	0.000	0.000	0.000	0.000
176	A	257	GLY	0	0.028	0.020	39.772	0.004	0.004	0.000	0.000	0.000	0.000
177	A	258	ASP	-1	-0.821	-0.885	42.777	0.026	0.026	0.000	0.000	0.000	0.000
178	A	259	TYR	0	0.041	-0.005	37.518	0.004	0.004	0.000	0.000	0.000	0.000
179	A	260	GLU	-1	-0.876	-0.910	41.357	0.037	0.037	0.000	0.000	0.000	0.000
180	A	261	VAL	0	0.037	0.025	42.618	0.003	0.003	0.000	0.000	0.000	0.000
181	A	262	ALA	0	-0.019	-0.004	42.784	0.002	0.002	0.000	0.000	0.000	0.000
182	A	263	LEU	0	-0.024	-0.011	39.053	0.003	0.003	0.000	0.000	0.000	0.000
183	A	264	THR	0	0.002	-0.010	42.755	0.004	0.004	0.000	0.000	0.000	0.000
184	A	265	ILE	0	0.009	-0.008	45.872	0.001	0.001	0.000	0.000	0.000	0.000
185	A	266	LYS	1	0.809	0.893	40.175	-0.069	-0.069	0.000	0.000	0.000	0.000
186	A	267	GLU	-1	-0.889	-0.938	40.425	0.078	0.078	0.000	0.000	0.000	0.000
187	A	268	ARG	1	0.884	0.949	45.067	-0.055	-0.055	0.000	0.000	0.000	0.000
188	A	269	ILE	0	0.010	0.009	48.192	0.000	0.000	0.000	0.000	0.000	0.000
189	A	270	ILE	0	0.011	0.013	48.278	0.000	0.000	0.000	0.000	0.000	0.000
190	A	271	PRO	0	0.006	0.005	47.103	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	272	TYR	0	-0.005	-0.004	47.596	0.001	0.001	0.000	0.000	0.000	0.000
192	A	273	ALA	0	0.010	0.025	52.817	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	274	VAL	0	0.027	0.001	55.335	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	275	ASP	-1	-0.863	-0.937	55.025	0.046	0.046	0.000	0.000	0.000	0.000
195	A	276	TYR	0	-0.001	-0.006	50.336	0.000	0.000	0.000	0.000	0.000	0.000
196	A	277	TYR	0	-0.029	-0.001	56.422	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	278	LEU	0	-0.055	-0.037	59.949	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	279	GLY	0	0.036	0.029	58.422	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	280	ILE	0	-0.105	-0.034	57.343	0.000	0.000	0.000	0.000	0.000	0.000
200	A	281	ILE	0	-0.049	-0.017	51.562	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:THR)