FMO DATABASE

FMODB ID: 2215R

Calculation Name: 4Y66-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y66

Chain ID: C

ChEMBL ID:

UniProt ID: E2RTU1

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:

Apendix: None

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	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1439465.416511
FMO2-HF: Nuclear repulsion	1359962.579019
FMO2-HF: Total energy	-79502.837492
FMO2-MP2: Total energy	-79734.832249

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(C:6:THR)

Summations of interaction energy for fragment #1(C:6: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.
-21.202	-12.361	0.433	-4.287	-4.987	0.002

Interaction energy analysis for fragmet #1(C:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / 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	C	8	LEU	0	-0.057	-0.024	3.032	-5.286	-1.568	0.086	-1.810	-1.994	0.011
4	C	9	ASP	-1	-0.828	-0.931	2.607	-11.574	-7.146	0.345	-2.324	-2.449	-0.009
5	C	10	GLU	-1	-0.910	-0.942	3.645	-4.300	-3.605	0.002	-0.153	-0.544	0.000
6	C	11	LYS	1	0.890	0.940	5.953	0.223	0.223	0.000	0.000	0.000	0.000
7	C	12	LYS	1	0.838	0.892	7.311	-0.114	-0.114	0.000	0.000	0.000	0.000
8	C	13	GLU	-1	-0.885	-0.924	7.999	-1.067	-1.067	0.000	0.000	0.000	0.000
9	C	14	ARG	1	0.814	0.913	9.797	0.769	0.769	0.000	0.000	0.000	0.000
10	C	15	LEU	0	-0.024	-0.034	11.928	0.122	0.122	0.000	0.000	0.000	0.000
11	C	16	LEU	0	0.070	0.023	13.016	0.090	0.090	0.000	0.000	0.000	0.000
12	C	17	GLU	-1	-0.918	-0.946	13.917	-0.404	-0.404	0.000	0.000	0.000	0.000
13	C	18	GLU	-1	-0.907	-0.972	15.761	-0.265	-0.265	0.000	0.000	0.000	0.000
14	C	19	MET	0	-0.083	-0.044	17.484	0.050	0.050	0.000	0.000	0.000	0.000
15	C	20	LEU	0	-0.028	-0.003	16.724	0.039	0.039	0.000	0.000	0.000	0.000
16	C	21	LYS	1	0.942	0.984	19.910	0.283	0.283	0.000	0.000	0.000	0.000
17	C	22	ARG	1	0.873	0.926	21.903	0.222	0.222	0.000	0.000	0.000	0.000
18	C	23	GLY	0	0.022	0.038	23.103	0.018	0.018	0.000	0.000	0.000	0.000
19	C	24	GLU	-1	-0.921	-0.934	24.336	-0.094	-0.094	0.000	0.000	0.000	0.000
20	C	25	ILE	0	-0.020	-0.022	24.539	-0.003	-0.003	0.000	0.000	0.000	0.000
21	C	26	TYR	0	-0.013	-0.025	22.549	-0.004	-0.004	0.000	0.000	0.000	0.000
22	C	27	SER	0	0.042	0.005	25.105	0.013	0.013	0.000	0.000	0.000	0.000
23	C	28	ASN	0	0.047	0.006	23.116	-0.006	-0.006	0.000	0.000	0.000	0.000
24	C	29	LYS	1	0.967	0.961	22.890	-0.023	-0.023	0.000	0.000	0.000	0.000
25	C	30	THR	0	0.069	0.053	24.714	0.002	0.002	0.000	0.000	0.000	0.000
26	C	31	ILE	0	0.087	0.105	19.099	-0.013	-0.013	0.000	0.000	0.000	0.000
27	C	32	GLU	-1	-0.885	-0.942	20.480	0.025	0.025	0.000	0.000	0.000	0.000
28	C	33	THR	0	-0.055	-0.081	21.691	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	34	LEU	0	-0.011	-0.019	18.463	-0.011	-0.011	0.000	0.000	0.000	0.000
30	C	35	SER	0	-0.029	-0.007	17.618	-0.037	-0.037	0.000	0.000	0.000	0.000
31	C	36	LYS	1	0.926	0.966	18.056	0.063	0.063	0.000	0.000	0.000	0.000
32	C	37	PRO	0	-0.016	0.007	18.961	-0.014	-0.014	0.000	0.000	0.000	0.000
33	C	38	THR	0	-0.009	-0.010	14.065	-0.039	-0.039	0.000	0.000	0.000	0.000
34	C	39	GLY	0	0.032	0.031	13.707	-0.076	-0.076	0.000	0.000	0.000	0.000
35	C	40	ILE	0	-0.030	-0.004	11.836	0.036	0.036	0.000	0.000	0.000	0.000
36	C	41	SER	0	0.034	0.008	13.891	0.010	0.010	0.000	0.000	0.000	0.000
37	C	42	SER	0	0.046	0.012	15.917	0.029	0.029	0.000	0.000	0.000	0.000
38	C	43	MET	0	-0.012	0.000	17.469	0.010	0.010	0.000	0.000	0.000	0.000
39	C	44	VAL	0	-0.028	-0.031	11.577	0.039	0.039	0.000	0.000	0.000	0.000
40	C	45	ILE	0	0.017	0.029	14.433	0.043	0.043	0.000	0.000	0.000	0.000
41	C	46	LYS	1	0.930	0.956	15.211	-0.066	-0.066	0.000	0.000	0.000	0.000
42	C	47	ASN	0	-0.021	-0.008	13.312	-0.008	-0.008	0.000	0.000	0.000	0.000
43	C	48	VAL	0	-0.010	0.004	10.370	0.073	0.073	0.000	0.000	0.000	0.000
44	C	49	LEU	0	-0.005	0.003	12.237	-0.056	-0.056	0.000	0.000	0.000	0.000
45	C	50	GLN	0	-0.025	-0.007	14.927	-0.040	-0.040	0.000	0.000	0.000	0.000
46	C	51	ALA	0	-0.017	-0.028	10.185	0.000	0.000	0.000	0.000	0.000	0.000
47	C	52	LEU	0	0.051	0.021	11.531	-0.054	-0.054	0.000	0.000	0.000	0.000
48	C	53	VAL	0	-0.053	-0.009	13.608	-0.037	-0.037	0.000	0.000	0.000	0.000
49	C	54	ASN	0	-0.020	-0.016	13.797	-0.048	-0.048	0.000	0.000	0.000	0.000
50	C	55	GLU	-1	-0.879	-0.914	10.148	0.015	0.015	0.000	0.000	0.000	0.000
51	C	56	ASP	-1	-0.848	-0.913	14.459	-0.136	-0.136	0.000	0.000	0.000	0.000
52	C	57	LEU	0	-0.020	-0.001	12.228	-0.036	-0.036	0.000	0.000	0.000	0.000
53	C	58	VAL	0	-0.082	-0.053	16.446	-0.022	-0.022	0.000	0.000	0.000	0.000
54	C	59	ASP	-1	-0.866	-0.922	18.921	-0.071	-0.071	0.000	0.000	0.000	0.000
55	C	60	THR	0	-0.071	-0.040	21.662	0.010	0.010	0.000	0.000	0.000	0.000
56	C	61	ASP	-1	-0.814	-0.907	23.593	-0.012	-0.012	0.000	0.000	0.000	0.000
57	C	62	LYS	1	0.811	0.904	27.025	-0.035	-0.035	0.000	0.000	0.000	0.000
58	C	63	ILE	0	0.041	0.035	29.482	-0.003	-0.003	0.000	0.000	0.000	0.000
59	C	64	GLY	0	-0.012	-0.004	32.653	0.003	0.003	0.000	0.000	0.000	0.000
60	C	65	ALA	0	0.045	0.003	32.856	0.004	0.004	0.000	0.000	0.000	0.000
61	C	66	SER	0	-0.085	-0.040	29.175	0.006	0.006	0.000	0.000	0.000	0.000
62	C	67	THR	0	0.004	0.004	24.340	-0.002	-0.002	0.000	0.000	0.000	0.000
63	C	68	TYR	0	-0.025	-0.025	25.843	0.002	0.002	0.000	0.000	0.000	0.000
64	C	69	TYR	0	0.017	0.001	20.361	0.006	0.006	0.000	0.000	0.000	0.000
65	C	70	TRP	0	-0.008	-0.003	22.807	-0.008	-0.008	0.000	0.000	0.000	0.000
66	C	71	CYS	0	0.049	0.027	19.384	-0.005	-0.005	0.000	0.000	0.000	0.000
67	C	72	PHE	0	0.040	0.031	21.649	-0.006	-0.006	0.000	0.000	0.000	0.000
68	C	73	ALA	0	0.046	0.017	21.565	-0.013	-0.013	0.000	0.000	0.000	0.000
69	C	74	SER	0	-0.048	-0.032	22.961	-0.008	-0.008	0.000	0.000	0.000	0.000
70	C	75	LYS	1	0.878	0.951	19.388	0.138	0.138	0.000	0.000	0.000	0.000
71	C	76	ARG	1	1.050	1.004	18.391	0.253	0.253	0.000	0.000	0.000	0.000
72	C	77	SER	0	-0.006	0.008	22.609	0.019	0.019	0.000	0.000	0.000	0.000
73	C	78	GLN	0	0.013	0.018	25.825	0.010	0.010	0.000	0.000	0.000	0.000
74	C	79	ALA	0	0.063	0.029	24.368	0.010	0.010	0.000	0.000	0.000	0.000
75	C	80	ALA	0	-0.008	0.003	25.499	0.011	0.011	0.000	0.000	0.000	0.000
76	C	81	ARG	1	0.911	0.933	27.093	0.115	0.115	0.000	0.000	0.000	0.000
77	C	82	THR	0	-0.010	-0.002	29.598	0.009	0.009	0.000	0.000	0.000	0.000
78	C	83	GLU	-1	-0.813	-0.898	27.911	-0.031	-0.031	0.000	0.000	0.000	0.000
79	C	84	LEU	0	-0.037	-0.006	30.438	0.005	0.005	0.000	0.000	0.000	0.000
80	C	85	ALA	0	0.019	-0.009	32.590	0.005	0.005	0.000	0.000	0.000	0.000
81	C	86	ARG	1	0.896	0.937	29.911	0.029	0.029	0.000	0.000	0.000	0.000
82	C	87	LEU	0	-0.047	-0.017	31.311	0.006	0.006	0.000	0.000	0.000	0.000
83	C	88	GLN	0	0.015	0.006	34.892	0.001	0.001	0.000	0.000	0.000	0.000
84	C	89	LYS	1	0.884	0.955	37.664	0.028	0.028	0.000	0.000	0.000	0.000
85	C	90	ALA	0	0.019	0.009	37.146	0.003	0.003	0.000	0.000	0.000	0.000
86	C	91	LEU	0	-0.018	-0.007	38.594	0.003	0.003	0.000	0.000	0.000	0.000
87	C	92	GLU	-1	-0.893	-0.952	40.250	-0.026	-0.026	0.000	0.000	0.000	0.000
88	C	93	GLU	-1	-0.968	-0.981	42.658	-0.013	-0.013	0.000	0.000	0.000	0.000
89	C	94	GLN	0	0.001	-0.012	40.770	0.003	0.003	0.000	0.000	0.000	0.000
90	C	95	THR	0	-0.031	-0.022	43.731	0.002	0.002	0.000	0.000	0.000	0.000
91	C	96	ASN	0	0.044	0.036	45.901	0.001	0.001	0.000	0.000	0.000	0.000
92	C	97	PHE	0	-0.037	-0.020	45.983	0.002	0.002	0.000	0.000	0.000	0.000
93	C	98	ILE	0	0.029	0.004	45.300	0.002	0.002	0.000	0.000	0.000	0.000
94	C	99	ASP	-1	-0.895	-0.935	48.552	-0.011	-0.011	0.000	0.000	0.000	0.000
95	C	100	LYS	1	0.911	0.946	51.346	0.007	0.007	0.000	0.000	0.000	0.000
96	C	101	ALA	0	-0.017	0.005	50.842	0.001	0.001	0.000	0.000	0.000	0.000
97	C	102	THR	0	-0.002	-0.013	51.629	0.001	0.001	0.000	0.000	0.000	0.000
98	C	103	ALA	0	0.031	0.036	54.112	0.000	0.000	0.000	0.000	0.000	0.000
99	C	104	ARG	1	0.821	0.892	56.261	0.002	0.002	0.000	0.000	0.000	0.000
100	C	105	ILE	0	-0.010	-0.028	53.401	0.001	0.001	0.000	0.000	0.000	0.000
101	C	106	GLU	-1	-0.884	-0.946	57.307	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	107	GLU	-1	-0.842	-0.902	59.723	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	108	LEU	0	-0.091	-0.049	59.926	0.001	0.001	0.000	0.000	0.000	0.000
104	C	109	LYS	1	0.885	0.935	58.237	0.001	0.001	0.000	0.000	0.000	0.000
105	C	110	VAL	0	0.024	0.034	62.802	0.000	0.000	0.000	0.000	0.000	0.000
106	C	111	GLY	0	-0.046	-0.014	66.029	0.000	0.000	0.000	0.000	0.000	0.000
107	C	112	ARG	1	0.803	0.895	63.558	-0.003	-0.003	0.000	0.000	0.000	0.000
108	C	113	GLU	-1	-0.842	-0.916	64.692	0.001	0.001	0.000	0.000	0.000	0.000
109	C	114	GLU	-1	-0.991	-0.994	61.085	0.006	0.006	0.000	0.000	0.000	0.000
110	C	115	THR	0	0.034	0.016	65.804	0.000	0.000	0.000	0.000	0.000	0.000
111	C	116	GLU	-1	-0.870	-0.924	68.882	0.007	0.007	0.000	0.000	0.000	0.000
112	C	117	GLU	-1	-0.826	-0.915	71.572	0.004	0.004	0.000	0.000	0.000	0.000
113	C	118	ARG	1	0.967	0.996	66.230	-0.004	-0.004	0.000	0.000	0.000	0.000
114	C	119	SER	0	-0.065	-0.037	67.639	0.001	0.001	0.000	0.000	0.000	0.000
115	C	120	SER	0	-0.009	-0.026	69.345	0.001	0.001	0.000	0.000	0.000	0.000
116	C	121	LEU	0	0.050	0.016	73.037	0.000	0.000	0.000	0.000	0.000	0.000
117	C	122	LEU	0	-0.113	-0.047	66.701	0.000	0.000	0.000	0.000	0.000	0.000
118	C	123	LYS	1	0.909	0.949	66.724	-0.009	-0.009	0.000	0.000	0.000	0.000
119	C	124	GLU	-1	-0.894	-0.942	71.900	0.007	0.007	0.000	0.000	0.000	0.000
120	C	125	LYS	1	1.005	1.002	70.925	-0.007	-0.007	0.000	0.000	0.000	0.000
121	C	126	LEU	0	-0.026	-0.008	68.975	0.000	0.000	0.000	0.000	0.000	0.000
122	C	127	ALA	0	0.023	0.011	72.901	0.000	0.000	0.000	0.000	0.000	0.000
123	C	128	LEU	0	0.002	0.000	75.727	0.000	0.000	0.000	0.000	0.000	0.000
124	C	129	GLN	0	-0.073	-0.041	72.564	0.000	0.000	0.000	0.000	0.000	0.000
125	C	130	VAL	0	0.053	0.032	73.975	0.000	0.000	0.000	0.000	0.000	0.000
126	C	131	LYS	1	0.958	0.994	76.527	-0.009	-0.009	0.000	0.000	0.000	0.000
127	C	132	LEU	0	-0.003	-0.026	79.886	0.000	0.000	0.000	0.000	0.000	0.000
128	C	133	GLU	-1	-0.875	-0.922	75.480	0.010	0.010	0.000	0.000	0.000	0.000
129	C	134	GLU	-1	-0.907	-0.943	79.050	0.012	0.012	0.000	0.000	0.000	0.000
130	C	135	GLN	0	-0.065	-0.039	81.099	0.000	0.000	0.000	0.000	0.000	0.000
131	C	136	ARG	1	0.844	0.911	78.053	-0.009	-0.009	0.000	0.000	0.000	0.000
132	C	137	GLY	0	0.022	0.013	82.171	0.000	0.000	0.000	0.000	0.000	0.000
133	C	138	THR	0	0.024	0.014	83.069	0.000	0.000	0.000	0.000	0.000	0.000
134	C	139	PHE	0	-0.011	-0.014	86.480	0.000	0.000	0.000	0.000	0.000	0.000
135	C	140	ARG	1	0.910	0.948	82.689	-0.011	-0.011	0.000	0.000	0.000	0.000
136	C	141	ASP	-1	-0.920	-0.953	85.536	0.011	0.011	0.000	0.000	0.000	0.000
137	C	142	LEU	0	-0.070	-0.035	88.062	0.000	0.000	0.000	0.000	0.000	0.000
138	C	143	LEU	0	-0.049	-0.021	89.787	0.000	0.000	0.000	0.000	0.000	0.000
139	C	144	LYS	1	0.902	0.958	84.467	-0.012	-0.012	0.000	0.000	0.000	0.000
140	C	145	ASN	0	-0.033	-0.016	88.715	0.000	0.000	0.000	0.000	0.000	0.000
141	C	146	ASP	-1	-0.827	-0.919	92.674	0.008	0.008	0.000	0.000	0.000	0.000
142	C	147	PRO	0	0.034	0.009	96.093	0.000	0.000	0.000	0.000	0.000	0.000
143	C	148	ASP	-1	-0.910	-0.953	98.093	0.008	0.008	0.000	0.000	0.000	0.000
144	C	149	VAL	0	0.013	0.014	97.569	0.000	0.000	0.000	0.000	0.000	0.000
145	C	150	ALA	0	0.003	0.000	96.250	0.000	0.000	0.000	0.000	0.000	0.000
146	C	151	GLN	0	-0.057	-0.043	98.114	0.000	0.000	0.000	0.000	0.000	0.000
147	C	152	LYS	1	0.964	0.987	101.523	-0.009	-0.009	0.000	0.000	0.000	0.000
148	C	153	LEU	0	0.005	-0.006	96.337	0.000	0.000	0.000	0.000	0.000	0.000
149	C	154	ARG	1	0.931	0.972	97.897	-0.009	-0.009	0.000	0.000	0.000	0.000
150	C	155	ASN	0	0.063	0.055	101.260	0.000	0.000	0.000	0.000	0.000	0.000
151	C	156	TYR	0	0.015	-0.012	103.480	0.000	0.000	0.000	0.000	0.000	0.000
152	C	157	THR	0	-0.035	0.000	99.514	0.000	0.000	0.000	0.000	0.000	0.000
153	C	158	ASP	-1	-0.932	-0.975	102.588	0.009	0.009	0.000	0.000	0.000	0.000
154	C	159	ILE	0	-0.025	-0.011	104.664	0.000	0.000	0.000	0.000	0.000	0.000
155	C	160	ALA	0	-0.003	0.000	103.913	0.000	0.000	0.000	0.000	0.000	0.000
156	C	161	LYS	1	0.958	0.972	99.652	-0.010	-0.010	0.000	0.000	0.000	0.000
157	C	162	GLN	0	-0.012	0.001	104.417	0.000	0.000	0.000	0.000	0.000	0.000
158	C	163	GLU	-1	-0.885	-0.952	107.733	0.009	0.009	0.000	0.000	0.000	0.000
159	C	164	ALA	0	-0.013	-0.007	104.644	0.000	0.000	0.000	0.000	0.000	0.000
160	C	165	ASN	0	0.026	0.018	104.478	0.000	0.000	0.000	0.000	0.000	0.000
161	C	166	LEU	0	0.052	0.040	107.179	0.000	0.000	0.000	0.000	0.000	0.000
162	C	167	TRP	0	-0.011	-0.017	108.977	0.000	0.000	0.000	0.000	0.000	0.000
163	C	168	THR	0	-0.010	0.004	105.687	0.000	0.000	0.000	0.000	0.000	0.000
164	C	169	ASP	-1	-0.848	-0.898	108.288	0.009	0.009	0.000	0.000	0.000	0.000
165	C	170	ASN	0	-0.048	-0.033	111.301	0.000	0.000	0.000	0.000	0.000	0.000
166	C	171	ILE	0	-0.012	0.011	107.502	0.000	0.000	0.000	0.000	0.000	0.000
167	C	172	PHE	0	0.074	0.025	105.625	0.000	0.000	0.000	0.000	0.000	0.000
168	C	173	CYS	0	-0.080	-0.045	111.462	0.000	0.000	0.000	0.000	0.000	0.000
169	C	174	LEU	0	0.016	0.018	113.525	0.000	0.000	0.000	0.000	0.000	0.000
170	C	175	GLN	0	0.055	0.029	109.219	0.000	0.000	0.000	0.000	0.000	0.000
171	C	176	LYS	1	0.956	0.972	113.250	-0.009	-0.009	0.000	0.000	0.000	0.000
172	C	177	TYR	0	-0.005	-0.008	115.679	0.000	0.000	0.000	0.000	0.000	0.000
173	C	178	MET	0	-0.006	-0.013	113.557	0.000	0.000	0.000	0.000	0.000	0.000
174	C	179	LEU	0	-0.026	0.002	111.687	0.000	0.000	0.000	0.000	0.000	0.000
175	C	180	THR	0	-0.045	-0.027	116.020	0.000	0.000	0.000	0.000	0.000	0.000
176	C	181	LYS	1	0.922	0.950	119.304	-0.008	-0.008	0.000	0.000	0.000	0.000
177	C	182	LEU	0	0.009	0.004	119.016	0.000	0.000	0.000	0.000	0.000	0.000
178	C	183	GLN	0	-0.063	-0.007	118.760	0.000	0.000	0.000	0.000	0.000	0.000
179	C	184	MET	0	0.011	0.023	114.648	0.000	0.000	0.000	0.000	0.000	0.000
180	C	185	ASP	-1	-0.804	-0.921	109.790	0.011	0.011	0.000	0.000	0.000	0.000
181	C	186	LYS	1	0.963	0.997	107.015	-0.011	-0.011	0.000	0.000	0.000	0.000
182	C	187	LYS	1	0.980	0.987	103.608	-0.012	-0.012	0.000	0.000	0.000	0.000
183	C	188	THR	0	-0.004	-0.009	106.986	0.000	0.000	0.000	0.000	0.000	0.000
184	C	189	VAL	0	0.004	-0.010	109.536	0.000	0.000	0.000	0.000	0.000	0.000
185	C	190	SER	0	-0.080	-0.023	105.529	0.000	0.000	0.000	0.000	0.000	0.000
186	C	191	THR	0	-0.038	-0.021	103.256	0.000	0.000	0.000	0.000	0.000	0.000
187	C	192	ALA	0	-0.015	0.005	105.414	0.000	0.000	0.000	0.000	0.000	0.000
188	C	193	LEU	0	-0.064	-0.044	108.162	0.000	0.000	0.000	0.000	0.000	0.000
189	C	194	GLY	0	0.012	0.028	104.201	0.000	0.000	0.000	0.000	0.000	0.000
190	C	195	ILE	0	-0.051	-0.024	103.775	0.000	0.000	0.000	0.000	0.000	0.000
191	C	196	THR	0	-0.015	-0.011	98.561	0.000	0.000	0.000	0.000	0.000	0.000
192	C	197	GLY	0	-0.019	-0.029	99.991	0.000	0.000	0.000	0.000	0.000	0.000
193	C	198	GLU	-1	-0.935	-0.973	93.686	0.013	0.013	0.000	0.000	0.000	0.000
194	C	199	PHE	0	-0.087	-0.037	98.368	0.000	0.000	0.000	0.000	0.000	0.000
195	C	200	ASP	-1	-0.842	-0.903	100.636	0.011	0.011	0.000	0.000	0.000	0.000
196	C	201	TYR	0	-0.133	-0.106	102.303	0.000	0.000	0.000	0.000	0.000	0.000
197	C	202	LEU	0	-0.093	-0.053	99.536	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:THR)