FMO DATABASE

FMODB ID: ZYQGN

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	OptAll
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	-1440763.725499
FMO2-HF: Nuclear repulsion	1361258.05384
FMO2-HF: Total energy	-79505.671659
FMO2-MP2: Total energy	-79737.219598

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.
-42.134	-37.528	20.093	-13.195	-11.505	-0.037

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 : 0.045 / q_NPA : 0.010

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	-0.067	-0.019	2.275	-9.788	-3.822	2.147	-4.016	-4.096	0.039
4	C	9	ASP	-1	-0.774	-0.890	1.761	-33.855	-36.066	17.944	-8.937	-6.797	-0.076
5	C	10	GLU	-1	-0.835	-0.903	3.665	-0.787	0.064	0.002	-0.242	-0.612	0.000
6	C	11	LYS	1	0.849	0.915	5.498	0.335	0.335	0.000	0.000	0.000	0.000
7	C	12	LYS	1	0.787	0.882	5.340	3.233	3.233	0.000	0.000	0.000	0.000
8	C	13	GLU	-1	-0.875	-0.934	7.548	-1.236	-1.236	0.000	0.000	0.000	0.000
9	C	14	ARG	1	0.793	0.886	9.307	0.924	0.924	0.000	0.000	0.000	0.000
10	C	15	LEU	0	-0.012	-0.020	11.371	0.198	0.198	0.000	0.000	0.000	0.000
11	C	16	LEU	0	0.037	0.016	12.498	0.142	0.142	0.000	0.000	0.000	0.000
12	C	17	GLU	-1	-0.828	-0.902	13.445	-0.394	-0.394	0.000	0.000	0.000	0.000
13	C	18	GLU	-1	-0.817	-0.892	15.313	-0.274	-0.274	0.000	0.000	0.000	0.000
14	C	19	MET	0	-0.059	-0.025	17.122	0.055	0.055	0.000	0.000	0.000	0.000
15	C	20	LEU	0	-0.032	-0.011	16.345	0.053	0.053	0.000	0.000	0.000	0.000
16	C	21	LYS	1	0.816	0.901	19.254	0.416	0.416	0.000	0.000	0.000	0.000
17	C	22	ARG	1	0.804	0.892	20.284	0.310	0.310	0.000	0.000	0.000	0.000
18	C	23	GLY	0	0.001	0.016	22.886	0.025	0.025	0.000	0.000	0.000	0.000
19	C	24	GLU	-1	-0.864	-0.908	23.883	-0.176	-0.176	0.000	0.000	0.000	0.000
20	C	25	ILE	0	-0.016	-0.011	23.938	-0.018	-0.018	0.000	0.000	0.000	0.000
21	C	26	TYR	0	-0.027	-0.053	21.520	0.009	0.009	0.000	0.000	0.000	0.000
22	C	27	SER	0	0.053	0.030	24.098	0.000	0.000	0.000	0.000	0.000	0.000
23	C	28	ASN	0	0.029	-0.009	22.072	-0.006	-0.006	0.000	0.000	0.000	0.000
24	C	29	LYS	1	0.965	0.982	22.250	0.044	0.044	0.000	0.000	0.000	0.000
25	C	30	THR	0	0.012	0.010	23.820	0.000	0.000	0.000	0.000	0.000	0.000
26	C	31	ILE	0	0.079	0.048	17.912	0.000	0.000	0.000	0.000	0.000	0.000
27	C	32	GLU	-1	-0.798	-0.885	19.892	-0.053	-0.053	0.000	0.000	0.000	0.000
28	C	33	THR	0	-0.038	-0.005	21.080	0.012	0.012	0.000	0.000	0.000	0.000
29	C	34	LEU	0	0.020	0.003	18.102	0.002	0.002	0.000	0.000	0.000	0.000
30	C	35	SER	0	-0.054	-0.016	17.372	-0.031	-0.031	0.000	0.000	0.000	0.000
31	C	36	LYS	1	0.925	0.963	17.969	0.074	0.074	0.000	0.000	0.000	0.000
32	C	37	PRO	0	0.019	0.018	18.540	-0.002	-0.002	0.000	0.000	0.000	0.000
33	C	38	THR	0	-0.021	-0.029	13.824	-0.024	-0.024	0.000	0.000	0.000	0.000
34	C	39	GLY	0	0.019	0.030	13.629	-0.067	-0.067	0.000	0.000	0.000	0.000
35	C	40	ILE	0	-0.039	-0.013	11.464	0.059	0.059	0.000	0.000	0.000	0.000
36	C	41	SER	0	0.032	0.006	14.198	-0.011	-0.011	0.000	0.000	0.000	0.000
37	C	42	SER	0	0.041	-0.005	15.883	0.004	0.004	0.000	0.000	0.000	0.000
38	C	43	MET	0	-0.019	-0.008	17.387	-0.007	-0.007	0.000	0.000	0.000	0.000
39	C	44	VAL	0	-0.036	-0.024	11.293	0.026	0.026	0.000	0.000	0.000	0.000
40	C	45	ILE	0	0.027	0.019	13.478	-0.012	-0.012	0.000	0.000	0.000	0.000
41	C	46	LYS	1	0.856	0.927	14.800	-0.022	-0.022	0.000	0.000	0.000	0.000
42	C	47	ASN	0	-0.004	0.005	12.325	-0.031	-0.031	0.000	0.000	0.000	0.000
43	C	48	VAL	0	-0.001	0.007	9.443	-0.003	-0.003	0.000	0.000	0.000	0.000
44	C	49	LEU	0	0.020	0.007	11.304	-0.138	-0.138	0.000	0.000	0.000	0.000
45	C	50	GLN	0	-0.054	-0.031	14.226	-0.027	-0.027	0.000	0.000	0.000	0.000
46	C	51	ALA	0	-0.001	-0.005	9.004	-0.008	-0.008	0.000	0.000	0.000	0.000
47	C	52	LEU	0	0.014	0.002	10.498	-0.100	-0.100	0.000	0.000	0.000	0.000
48	C	53	VAL	0	-0.038	-0.012	12.567	-0.003	-0.003	0.000	0.000	0.000	0.000
49	C	54	ASN	0	-0.011	0.000	12.795	0.044	0.044	0.000	0.000	0.000	0.000
50	C	55	GLU	-1	-0.865	-0.918	8.532	-1.563	-1.563	0.000	0.000	0.000	0.000
51	C	56	ASP	-1	-0.861	-0.927	13.164	-0.404	-0.404	0.000	0.000	0.000	0.000
52	C	57	LEU	0	-0.003	0.007	10.562	0.020	0.020	0.000	0.000	0.000	0.000
53	C	58	VAL	0	-0.038	-0.027	15.254	0.013	0.013	0.000	0.000	0.000	0.000
54	C	59	ASP	-1	-0.859	-0.920	17.935	-0.265	-0.265	0.000	0.000	0.000	0.000
55	C	60	THR	0	-0.066	-0.069	20.884	0.005	0.005	0.000	0.000	0.000	0.000
56	C	61	ASP	-1	-0.818	-0.896	22.860	-0.127	-0.127	0.000	0.000	0.000	0.000
57	C	62	LYS	1	0.763	0.853	26.352	0.080	0.080	0.000	0.000	0.000	0.000
58	C	63	ILE	0	0.044	0.026	28.681	0.008	0.008	0.000	0.000	0.000	0.000
59	C	64	GLY	0	0.040	0.019	30.983	0.007	0.007	0.000	0.000	0.000	0.000
60	C	65	ALA	0	0.006	0.003	31.272	0.000	0.000	0.000	0.000	0.000	0.000
61	C	66	SER	0	-0.045	-0.015	28.040	0.005	0.005	0.000	0.000	0.000	0.000
62	C	67	THR	0	-0.033	0.004	23.292	0.008	0.008	0.000	0.000	0.000	0.000
63	C	68	TYR	0	0.005	-0.012	24.893	0.007	0.007	0.000	0.000	0.000	0.000
64	C	69	TYR	0	0.051	0.024	19.576	0.008	0.008	0.000	0.000	0.000	0.000
65	C	70	TRP	0	-0.002	0.007	21.664	0.015	0.015	0.000	0.000	0.000	0.000
66	C	71	CYS	0	-0.011	-0.007	17.581	-0.016	-0.016	0.000	0.000	0.000	0.000
67	C	72	PHE	0	0.064	0.041	20.878	0.011	0.011	0.000	0.000	0.000	0.000
68	C	73	ALA	0	0.060	0.024	21.096	-0.019	-0.019	0.000	0.000	0.000	0.000
69	C	74	SER	0	-0.026	-0.013	22.152	-0.009	-0.009	0.000	0.000	0.000	0.000
70	C	75	LYS	1	0.806	0.925	19.037	0.387	0.387	0.000	0.000	0.000	0.000
71	C	76	ARG	1	1.050	1.001	17.347	0.463	0.463	0.000	0.000	0.000	0.000
72	C	77	SER	0	0.006	0.018	21.917	0.029	0.029	0.000	0.000	0.000	0.000
73	C	78	GLN	0	0.065	0.026	25.277	0.022	0.022	0.000	0.000	0.000	0.000
74	C	79	ALA	0	0.042	0.045	23.580	0.019	0.019	0.000	0.000	0.000	0.000
75	C	80	ALA	0	0.004	0.003	24.571	0.017	0.017	0.000	0.000	0.000	0.000
76	C	81	ARG	1	0.861	0.909	26.294	0.207	0.207	0.000	0.000	0.000	0.000
77	C	82	THR	0	-0.022	-0.016	29.026	0.017	0.017	0.000	0.000	0.000	0.000
78	C	83	GLU	-1	-0.812	-0.891	27.401	-0.135	-0.135	0.000	0.000	0.000	0.000
79	C	84	LEU	0	-0.026	-0.004	29.747	0.011	0.011	0.000	0.000	0.000	0.000
80	C	85	ALA	0	0.014	0.002	31.657	0.011	0.011	0.000	0.000	0.000	0.000
81	C	86	ARG	1	0.883	0.922	30.289	0.133	0.133	0.000	0.000	0.000	0.000
82	C	87	LEU	0	-0.016	-0.008	30.883	0.009	0.009	0.000	0.000	0.000	0.000
83	C	88	GLN	0	-0.011	-0.007	34.262	0.005	0.005	0.000	0.000	0.000	0.000
84	C	89	LYS	1	0.813	0.913	36.879	0.080	0.080	0.000	0.000	0.000	0.000
85	C	90	ALA	0	0.044	0.016	36.693	0.006	0.006	0.000	0.000	0.000	0.000
86	C	91	LEU	0	-0.021	-0.004	37.912	0.006	0.006	0.000	0.000	0.000	0.000
87	C	92	GLU	-1	-0.843	-0.901	39.773	-0.067	-0.067	0.000	0.000	0.000	0.000
88	C	93	GLU	-1	-0.902	-0.957	41.890	-0.068	-0.068	0.000	0.000	0.000	0.000
89	C	94	GLN	0	0.014	-0.001	39.854	0.007	0.007	0.000	0.000	0.000	0.000
90	C	95	THR	0	-0.043	-0.028	43.199	0.004	0.004	0.000	0.000	0.000	0.000
91	C	96	ASN	0	0.046	0.017	45.377	0.006	0.006	0.000	0.000	0.000	0.000
92	C	97	PHE	0	-0.053	-0.016	45.066	0.004	0.004	0.000	0.000	0.000	0.000
93	C	98	ILE	0	0.027	0.005	45.429	0.003	0.003	0.000	0.000	0.000	0.000
94	C	99	ASP	-1	-0.866	-0.919	48.110	-0.046	-0.046	0.000	0.000	0.000	0.000
95	C	100	LYS	1	0.853	0.918	50.909	0.048	0.048	0.000	0.000	0.000	0.000
96	C	101	ALA	0	-0.020	-0.002	50.200	0.002	0.002	0.000	0.000	0.000	0.000
97	C	102	THR	0	-0.019	-0.031	50.801	0.002	0.002	0.000	0.000	0.000	0.000
98	C	103	ALA	0	0.015	0.021	53.423	0.002	0.002	0.000	0.000	0.000	0.000
99	C	104	ARG	1	0.814	0.886	55.472	0.031	0.031	0.000	0.000	0.000	0.000
100	C	105	ILE	0	0.008	-0.003	52.877	0.002	0.002	0.000	0.000	0.000	0.000
101	C	106	GLU	-1	-0.816	-0.901	56.923	-0.026	-0.026	0.000	0.000	0.000	0.000
102	C	107	GLU	-1	-0.835	-0.906	59.310	-0.028	-0.028	0.000	0.000	0.000	0.000
103	C	108	LEU	0	-0.068	-0.025	58.576	0.002	0.002	0.000	0.000	0.000	0.000
104	C	109	LYS	1	0.861	0.923	58.511	0.027	0.027	0.000	0.000	0.000	0.000
105	C	110	VAL	0	0.004	0.016	62.644	0.001	0.001	0.000	0.000	0.000	0.000
106	C	111	GLY	0	0.001	0.013	65.883	0.001	0.001	0.000	0.000	0.000	0.000
107	C	112	ARG	1	0.763	0.860	62.771	0.020	0.020	0.000	0.000	0.000	0.000
108	C	113	GLU	-1	-0.843	-0.903	63.744	-0.020	-0.020	0.000	0.000	0.000	0.000
109	C	114	GLU	-1	-0.961	-0.977	60.589	-0.016	-0.016	0.000	0.000	0.000	0.000
110	C	115	THR	0	-0.017	-0.010	65.188	0.000	0.000	0.000	0.000	0.000	0.000
111	C	116	GLU	-1	-0.815	-0.921	68.431	-0.010	-0.010	0.000	0.000	0.000	0.000
112	C	117	GLU	-1	-0.808	-0.880	70.833	-0.013	-0.013	0.000	0.000	0.000	0.000
113	C	118	ARG	1	0.840	0.899	67.468	0.015	0.015	0.000	0.000	0.000	0.000
114	C	119	SER	0	-0.032	-0.011	68.013	0.000	0.000	0.000	0.000	0.000	0.000
115	C	120	SER	0	0.012	-0.013	69.043	0.000	0.000	0.000	0.000	0.000	0.000
116	C	121	LEU	0	0.045	0.017	72.702	0.000	0.000	0.000	0.000	0.000	0.000
117	C	122	LEU	0	-0.055	-0.018	66.387	0.000	0.000	0.000	0.000	0.000	0.000
118	C	123	LYS	1	0.847	0.917	67.253	0.010	0.010	0.000	0.000	0.000	0.000
119	C	124	GLU	-1	-0.925	-0.955	71.653	-0.008	-0.008	0.000	0.000	0.000	0.000
120	C	125	LYS	1	0.967	0.987	70.429	0.012	0.012	0.000	0.000	0.000	0.000
121	C	126	LEU	0	-0.008	0.005	68.547	0.000	0.000	0.000	0.000	0.000	0.000
122	C	127	ALA	0	0.028	0.009	72.592	0.000	0.000	0.000	0.000	0.000	0.000
123	C	128	LEU	0	0.007	0.002	75.402	0.000	0.000	0.000	0.000	0.000	0.000
124	C	129	GLN	0	-0.014	-0.018	72.020	0.000	0.000	0.000	0.000	0.000	0.000
125	C	130	VAL	0	0.033	0.020	73.129	0.000	0.000	0.000	0.000	0.000	0.000
126	C	131	LYS	1	0.921	0.954	75.957	0.005	0.005	0.000	0.000	0.000	0.000
127	C	132	LEU	0	-0.024	-0.025	79.068	0.000	0.000	0.000	0.000	0.000	0.000
128	C	133	GLU	-1	-0.833	-0.872	75.030	-0.007	-0.007	0.000	0.000	0.000	0.000
129	C	134	GLU	-1	-0.896	-0.937	78.547	-0.003	-0.003	0.000	0.000	0.000	0.000
130	C	135	GLN	0	-0.016	0.014	80.761	0.000	0.000	0.000	0.000	0.000	0.000
131	C	136	ARG	1	0.825	0.868	77.637	0.007	0.007	0.000	0.000	0.000	0.000
132	C	137	GLY	0	0.007	0.011	81.691	0.000	0.000	0.000	0.000	0.000	0.000
133	C	138	THR	0	-0.007	-0.020	82.518	0.000	0.000	0.000	0.000	0.000	0.000
134	C	139	PHE	0	-0.022	-0.021	85.959	0.000	0.000	0.000	0.000	0.000	0.000
135	C	140	ARG	1	0.919	0.963	81.583	0.004	0.004	0.000	0.000	0.000	0.000
136	C	141	ASP	-1	-0.771	-0.876	84.763	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	142	LEU	0	-0.046	-0.011	87.479	0.000	0.000	0.000	0.000	0.000	0.000
138	C	143	LEU	0	-0.028	-0.011	88.970	0.000	0.000	0.000	0.000	0.000	0.000
139	C	144	LYS	1	0.791	0.895	84.868	0.002	0.002	0.000	0.000	0.000	0.000
140	C	145	ASN	0	-0.088	-0.064	88.265	0.001	0.001	0.000	0.000	0.000	0.000
141	C	146	ASP	-1	-0.818	-0.896	92.128	-0.002	-0.002	0.000	0.000	0.000	0.000
142	C	147	PRO	0	0.033	0.006	95.901	0.000	0.000	0.000	0.000	0.000	0.000
143	C	148	ASP	-1	-0.916	-0.952	97.612	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	149	VAL	0	-0.013	-0.010	97.405	0.000	0.000	0.000	0.000	0.000	0.000
145	C	150	ALA	0	0.012	0.004	95.677	0.000	0.000	0.000	0.000	0.000	0.000
146	C	151	GLN	0	-0.018	-0.010	97.547	0.000	0.000	0.000	0.000	0.000	0.000
147	C	152	LYS	1	0.977	0.986	100.842	0.000	0.000	0.000	0.000	0.000	0.000
148	C	153	LEU	0	-0.003	0.006	95.544	0.000	0.000	0.000	0.000	0.000	0.000
149	C	154	ARG	1	0.899	0.961	97.154	0.001	0.001	0.000	0.000	0.000	0.000
150	C	155	ASN	0	0.048	0.029	100.345	0.000	0.000	0.000	0.000	0.000	0.000
151	C	156	TYR	0	0.014	-0.008	102.661	0.000	0.000	0.000	0.000	0.000	0.000
152	C	157	THR	0	-0.011	-0.011	98.257	0.000	0.000	0.000	0.000	0.000	0.000
153	C	158	ASP	-1	-0.883	-0.948	101.518	0.001	0.001	0.000	0.000	0.000	0.000
154	C	159	ILE	0	-0.005	0.000	103.713	0.000	0.000	0.000	0.000	0.000	0.000
155	C	160	ALA	0	-0.009	-0.005	102.812	0.000	0.000	0.000	0.000	0.000	0.000
156	C	161	LYS	1	0.856	0.923	99.393	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	162	GLN	0	-0.055	-0.021	103.679	0.000	0.000	0.000	0.000	0.000	0.000
158	C	163	GLU	-1	-0.850	-0.926	107.320	0.002	0.002	0.000	0.000	0.000	0.000
159	C	164	ALA	0	-0.013	-0.006	103.674	0.000	0.000	0.000	0.000	0.000	0.000
160	C	165	ASN	0	0.015	0.019	103.630	0.000	0.000	0.000	0.000	0.000	0.000
161	C	166	LEU	0	0.044	0.032	106.704	0.000	0.000	0.000	0.000	0.000	0.000
162	C	167	TRP	0	-0.014	-0.024	108.508	0.000	0.000	0.000	0.000	0.000	0.000
163	C	168	THR	0	-0.003	0.006	104.906	0.000	0.000	0.000	0.000	0.000	0.000
164	C	169	ASP	-1	-0.824	-0.890	107.657	0.003	0.003	0.000	0.000	0.000	0.000
165	C	170	ASN	0	-0.033	-0.020	110.712	0.000	0.000	0.000	0.000	0.000	0.000
166	C	171	ILE	0	0.012	0.014	106.865	0.000	0.000	0.000	0.000	0.000	0.000
167	C	172	PHE	0	0.035	0.013	104.648	0.000	0.000	0.000	0.000	0.000	0.000
168	C	173	CYS	0	-0.094	-0.052	110.649	0.000	0.000	0.000	0.000	0.000	0.000
169	C	174	LEU	0	0.009	0.005	112.814	0.000	0.000	0.000	0.000	0.000	0.000
170	C	175	GLN	0	0.066	0.034	108.775	0.000	0.000	0.000	0.000	0.000	0.000
171	C	176	LYS	1	0.946	0.970	112.464	-0.003	-0.003	0.000	0.000	0.000	0.000
172	C	177	TYR	0	0.007	0.012	114.849	0.000	0.000	0.000	0.000	0.000	0.000
173	C	178	MET	0	0.009	-0.009	112.902	0.000	0.000	0.000	0.000	0.000	0.000
174	C	179	LEU	0	-0.014	0.004	111.032	0.000	0.000	0.000	0.000	0.000	0.000
175	C	180	THR	0	-0.082	-0.049	115.293	0.000	0.000	0.000	0.000	0.000	0.000
176	C	181	LYS	1	0.913	0.943	118.794	-0.003	-0.003	0.000	0.000	0.000	0.000
177	C	182	LEU	0	-0.013	-0.003	117.947	0.000	0.000	0.000	0.000	0.000	0.000
178	C	183	GLN	0	-0.052	-0.004	118.187	0.000	0.000	0.000	0.000	0.000	0.000
179	C	184	MET	0	0.022	0.028	113.251	0.000	0.000	0.000	0.000	0.000	0.000
180	C	185	ASP	-1	-0.783	-0.878	109.359	0.005	0.005	0.000	0.000	0.000	0.000
181	C	186	LYS	1	0.968	0.978	106.446	-0.005	-0.005	0.000	0.000	0.000	0.000
182	C	187	LYS	1	0.973	0.994	103.653	-0.006	-0.006	0.000	0.000	0.000	0.000
183	C	188	THR	0	-0.023	-0.022	106.477	0.000	0.000	0.000	0.000	0.000	0.000
184	C	189	VAL	0	-0.026	-0.015	108.894	0.000	0.000	0.000	0.000	0.000	0.000
185	C	190	SER	0	-0.019	-0.012	104.515	0.000	0.000	0.000	0.000	0.000	0.000
186	C	191	THR	0	-0.059	-0.055	102.741	0.000	0.000	0.000	0.000	0.000	0.000
187	C	192	ALA	0	-0.029	-0.006	105.103	0.000	0.000	0.000	0.000	0.000	0.000
188	C	193	LEU	0	-0.045	-0.032	107.791	0.000	0.000	0.000	0.000	0.000	0.000
189	C	194	GLY	0	0.007	0.019	103.377	0.000	0.000	0.000	0.000	0.000	0.000
190	C	195	ILE	0	-0.055	-0.013	102.308	0.000	0.000	0.000	0.000	0.000	0.000
191	C	196	THR	0	-0.028	-0.032	98.231	0.000	0.000	0.000	0.000	0.000	0.000
192	C	197	GLY	0	-0.021	-0.024	98.977	0.000	0.000	0.000	0.000	0.000	0.000
193	C	198	GLU	-1	-0.909	-0.945	93.217	0.005	0.005	0.000	0.000	0.000	0.000
194	C	199	PHE	0	-0.099	-0.042	97.523	0.000	0.000	0.000	0.000	0.000	0.000
195	C	200	ASP	-1	-0.838	-0.920	99.693	0.003	0.003	0.000	0.000	0.000	0.000
196	C	201	TYR	0	-0.143	-0.098	101.358	0.000	0.000	0.000	0.000	0.000	0.000
197	C	202	LEU	0	-0.048	-0.022	98.573	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)