FMO DATABASE

FMODB ID: 66QRZ

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1439301.553426
FMO2-HF: Nuclear repulsion	1359797.030585
FMO2-HF: Total energy	-79504.522841
FMO2-MP2: Total energy	-79736.293598

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.
-25.099	-15.63	0.921	-4.829	-5.561	0.003

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 : 0.033 / q_NPA : 0.014

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	-0.063	-0.025	2.672	-7.167	-3.057	0.456	-2.142	-2.425	0.018
4	C	9	ASP	-1	-0.806	-0.925	2.695	-15.334	-10.546	0.464	-2.576	-2.675	-0.015
5	C	10	GLU	-1	-0.868	-0.924	3.722	-3.041	-2.470	0.001	-0.111	-0.461	0.000
6	C	11	LYS	1	0.894	0.939	5.902	-0.030	-0.030	0.000	0.000	0.000	0.000
7	C	12	LYS	1	0.791	0.882	6.356	1.231	1.231	0.000	0.000	0.000	0.000
8	C	13	GLU	-1	-0.891	-0.934	8.122	-1.094	-1.094	0.000	0.000	0.000	0.000
9	C	14	ARG	1	0.803	0.904	9.857	0.760	0.760	0.000	0.000	0.000	0.000
10	C	15	LEU	0	-0.020	-0.036	11.878	0.132	0.132	0.000	0.000	0.000	0.000
11	C	16	LEU	0	0.059	0.021	13.071	0.101	0.101	0.000	0.000	0.000	0.000
12	C	17	GLU	-1	-0.914	-0.947	13.983	-0.391	-0.391	0.000	0.000	0.000	0.000
13	C	18	GLU	-1	-0.826	-0.902	15.784	-0.238	-0.238	0.000	0.000	0.000	0.000
14	C	19	MET	0	-0.084	-0.039	17.539	0.048	0.048	0.000	0.000	0.000	0.000
15	C	20	LEU	0	-0.030	-0.004	17.031	0.039	0.039	0.000	0.000	0.000	0.000
16	C	21	LYS	1	0.931	0.976	19.959	0.311	0.311	0.000	0.000	0.000	0.000
17	C	22	ARG	1	0.779	0.873	20.818	0.235	0.235	0.000	0.000	0.000	0.000
18	C	23	GLY	0	0.018	0.028	23.160	0.020	0.020	0.000	0.000	0.000	0.000
19	C	24	GLU	-1	-0.903	-0.921	24.385	-0.112	-0.112	0.000	0.000	0.000	0.000
20	C	25	ILE	0	-0.011	-0.015	24.589	-0.007	-0.007	0.000	0.000	0.000	0.000
21	C	26	TYR	0	0.004	-0.035	22.111	0.001	0.001	0.000	0.000	0.000	0.000
22	C	27	SER	0	0.015	-0.023	24.872	0.011	0.011	0.000	0.000	0.000	0.000
23	C	28	ASN	0	0.052	0.007	23.025	-0.007	-0.007	0.000	0.000	0.000	0.000
24	C	29	LYS	1	1.001	0.984	22.605	-0.008	-0.008	0.000	0.000	0.000	0.000
25	C	30	THR	0	0.022	0.046	24.410	0.004	0.004	0.000	0.000	0.000	0.000
26	C	31	ILE	0	0.078	0.062	18.882	-0.006	-0.006	0.000	0.000	0.000	0.000
27	C	32	GLU	-1	-0.823	-0.888	20.208	0.020	0.020	0.000	0.000	0.000	0.000
28	C	33	THR	0	-0.036	-0.019	21.375	0.006	0.006	0.000	0.000	0.000	0.000
29	C	34	LEU	0	0.000	-0.012	18.476	-0.004	-0.004	0.000	0.000	0.000	0.000
30	C	35	SER	0	-0.036	-0.004	17.450	-0.032	-0.032	0.000	0.000	0.000	0.000
31	C	36	LYS	1	0.922	0.961	18.056	0.044	0.044	0.000	0.000	0.000	0.000
32	C	37	PRO	0	0.003	0.018	18.899	-0.009	-0.009	0.000	0.000	0.000	0.000
33	C	38	THR	0	-0.019	-0.030	14.076	-0.031	-0.031	0.000	0.000	0.000	0.000
34	C	39	GLY	0	0.030	0.034	13.671	-0.062	-0.062	0.000	0.000	0.000	0.000
35	C	40	ILE	0	-0.041	-0.011	11.565	0.060	0.060	0.000	0.000	0.000	0.000
36	C	41	SER	0	0.034	0.006	14.151	-0.013	-0.013	0.000	0.000	0.000	0.000
37	C	42	SER	0	0.019	-0.010	16.166	0.023	0.023	0.000	0.000	0.000	0.000
38	C	43	MET	0	-0.012	0.001	17.567	0.002	0.002	0.000	0.000	0.000	0.000
39	C	44	VAL	0	-0.031	-0.037	11.495	0.031	0.031	0.000	0.000	0.000	0.000
40	C	45	ILE	0	0.006	0.028	14.072	0.022	0.022	0.000	0.000	0.000	0.000
41	C	46	LYS	1	0.915	0.940	14.917	-0.066	-0.066	0.000	0.000	0.000	0.000
42	C	47	ASN	0	-0.023	-0.008	13.151	-0.033	-0.033	0.000	0.000	0.000	0.000
43	C	48	VAL	0	0.004	0.009	9.963	0.037	0.037	0.000	0.000	0.000	0.000
44	C	49	LEU	0	-0.007	0.002	11.978	-0.094	-0.094	0.000	0.000	0.000	0.000
45	C	50	GLN	0	-0.046	-0.023	14.865	-0.041	-0.041	0.000	0.000	0.000	0.000
46	C	51	ALA	0	-0.003	-0.015	9.818	-0.015	-0.015	0.000	0.000	0.000	0.000
47	C	52	LEU	0	0.039	0.015	11.288	-0.083	-0.083	0.000	0.000	0.000	0.000
48	C	53	VAL	0	-0.045	-0.017	13.212	-0.027	-0.027	0.000	0.000	0.000	0.000
49	C	54	ASN	0	-0.018	-0.002	13.292	-0.006	-0.006	0.000	0.000	0.000	0.000
50	C	55	GLU	-1	-0.867	-0.920	9.525	-0.643	-0.643	0.000	0.000	0.000	0.000
51	C	56	ASP	-1	-0.834	-0.903	14.204	-0.246	-0.246	0.000	0.000	0.000	0.000
52	C	57	LEU	0	-0.004	0.006	11.741	-0.018	-0.018	0.000	0.000	0.000	0.000
53	C	58	VAL	0	-0.061	-0.051	16.295	-0.004	-0.004	0.000	0.000	0.000	0.000
54	C	59	ASP	-1	-0.872	-0.925	18.730	-0.156	-0.156	0.000	0.000	0.000	0.000
55	C	60	THR	0	-0.057	-0.036	21.246	0.014	0.014	0.000	0.000	0.000	0.000
56	C	61	ASP	-1	-0.805	-0.906	23.203	-0.061	-0.061	0.000	0.000	0.000	0.000
57	C	62	LYS	1	0.766	0.880	26.652	0.011	0.011	0.000	0.000	0.000	0.000
58	C	63	ILE	0	0.045	0.030	29.155	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	64	GLY	0	-0.006	0.002	32.339	0.004	0.004	0.000	0.000	0.000	0.000
60	C	65	ALA	0	0.050	0.012	32.633	0.002	0.002	0.000	0.000	0.000	0.000
61	C	66	SER	0	-0.051	-0.023	28.961	0.009	0.009	0.000	0.000	0.000	0.000
62	C	67	THR	0	-0.033	-0.012	24.073	0.001	0.001	0.000	0.000	0.000	0.000
63	C	68	TYR	0	-0.014	-0.019	25.592	0.006	0.006	0.000	0.000	0.000	0.000
64	C	69	TYR	0	0.016	-0.003	20.217	0.005	0.005	0.000	0.000	0.000	0.000
65	C	70	TRP	0	-0.014	-0.004	22.631	0.002	0.002	0.000	0.000	0.000	0.000
66	C	71	CYS	0	0.013	0.010	18.129	-0.008	-0.008	0.000	0.000	0.000	0.000
67	C	72	PHE	0	0.068	0.042	21.692	0.001	0.001	0.000	0.000	0.000	0.000
68	C	73	ALA	0	0.051	0.024	21.607	-0.020	-0.020	0.000	0.000	0.000	0.000
69	C	74	SER	0	-0.039	-0.030	23.000	-0.012	-0.012	0.000	0.000	0.000	0.000
70	C	75	LYS	1	0.840	0.933	19.501	0.239	0.239	0.000	0.000	0.000	0.000
71	C	76	ARG	1	1.058	1.006	18.149	0.342	0.342	0.000	0.000	0.000	0.000
72	C	77	SER	0	0.004	0.007	22.631	0.022	0.022	0.000	0.000	0.000	0.000
73	C	78	GLN	0	0.032	0.024	25.851	0.016	0.016	0.000	0.000	0.000	0.000
74	C	79	ALA	0	0.060	0.039	24.333	0.013	0.013	0.000	0.000	0.000	0.000
75	C	80	ALA	0	0.001	0.005	25.467	0.012	0.012	0.000	0.000	0.000	0.000
76	C	81	ARG	1	0.879	0.929	27.105	0.152	0.152	0.000	0.000	0.000	0.000
77	C	82	THR	0	-0.026	-0.022	29.619	0.011	0.011	0.000	0.000	0.000	0.000
78	C	83	GLU	-1	-0.803	-0.890	27.881	-0.083	-0.083	0.000	0.000	0.000	0.000
79	C	84	LEU	0	-0.036	-0.007	30.376	0.007	0.007	0.000	0.000	0.000	0.000
80	C	85	ALA	0	0.025	-0.004	32.594	0.007	0.007	0.000	0.000	0.000	0.000
81	C	86	ARG	1	0.873	0.922	30.331	0.082	0.082	0.000	0.000	0.000	0.000
82	C	87	LEU	0	-0.025	-0.006	31.316	0.007	0.007	0.000	0.000	0.000	0.000
83	C	88	GLN	0	0.000	0.001	34.859	0.003	0.003	0.000	0.000	0.000	0.000
84	C	89	LYS	1	0.828	0.924	37.665	0.052	0.052	0.000	0.000	0.000	0.000
85	C	90	ALA	0	0.019	0.009	37.026	0.004	0.004	0.000	0.000	0.000	0.000
86	C	91	LEU	0	-0.020	-0.007	38.545	0.004	0.004	0.000	0.000	0.000	0.000
87	C	92	GLU	-1	-0.863	-0.930	40.251	-0.046	-0.046	0.000	0.000	0.000	0.000
88	C	93	GLU	-1	-0.914	-0.959	42.616	-0.040	-0.040	0.000	0.000	0.000	0.000
89	C	94	GLN	0	0.010	-0.002	40.646	0.005	0.005	0.000	0.000	0.000	0.000
90	C	95	THR	0	-0.025	-0.018	43.732	0.003	0.003	0.000	0.000	0.000	0.000
91	C	96	ASN	0	0.081	0.039	45.917	0.004	0.004	0.000	0.000	0.000	0.000
92	C	97	PHE	0	-0.046	-0.014	45.724	0.002	0.002	0.000	0.000	0.000	0.000
93	C	98	ILE	0	0.016	0.003	45.500	0.002	0.002	0.000	0.000	0.000	0.000
94	C	99	ASP	-1	-0.897	-0.938	48.556	-0.030	-0.030	0.000	0.000	0.000	0.000
95	C	100	LYS	1	0.856	0.912	51.367	0.028	0.028	0.000	0.000	0.000	0.000
96	C	101	ALA	0	-0.017	0.006	50.796	0.002	0.002	0.000	0.000	0.000	0.000
97	C	102	THR	0	-0.006	-0.016	51.536	0.002	0.002	0.000	0.000	0.000	0.000
98	C	103	ALA	0	0.026	0.035	54.142	0.001	0.001	0.000	0.000	0.000	0.000
99	C	104	ARG	1	0.823	0.892	56.190	0.017	0.017	0.000	0.000	0.000	0.000
100	C	105	ILE	0	-0.007	-0.027	53.496	0.001	0.001	0.000	0.000	0.000	0.000
101	C	106	GLU	-1	-0.820	-0.895	57.456	-0.016	-0.016	0.000	0.000	0.000	0.000
102	C	107	GLU	-1	-0.836	-0.904	59.764	-0.016	-0.016	0.000	0.000	0.000	0.000
103	C	108	LEU	0	-0.071	-0.035	59.302	0.001	0.001	0.000	0.000	0.000	0.000
104	C	109	LYS	1	0.832	0.898	58.657	0.016	0.016	0.000	0.000	0.000	0.000
105	C	110	VAL	0	0.018	0.029	62.844	0.001	0.001	0.000	0.000	0.000	0.000
106	C	111	GLY	0	-0.036	-0.006	66.072	0.000	0.000	0.000	0.000	0.000	0.000
107	C	112	ARG	1	0.777	0.873	63.128	0.010	0.010	0.000	0.000	0.000	0.000
108	C	113	GLU	-1	-0.832	-0.908	64.555	-0.011	-0.011	0.000	0.000	0.000	0.000
109	C	114	GLU	-1	-0.990	-0.990	61.236	-0.007	-0.007	0.000	0.000	0.000	0.000
110	C	115	THR	0	0.022	0.000	65.884	0.000	0.000	0.000	0.000	0.000	0.000
111	C	116	GLU	-1	-0.875	-0.936	68.979	-0.003	-0.003	0.000	0.000	0.000	0.000
112	C	117	GLU	-1	-0.837	-0.920	71.666	-0.006	-0.006	0.000	0.000	0.000	0.000
113	C	118	ARG	1	0.938	0.987	68.082	0.007	0.007	0.000	0.000	0.000	0.000
114	C	119	SER	0	-0.016	-0.006	67.876	0.001	0.001	0.000	0.000	0.000	0.000
115	C	120	SER	0	0.005	-0.023	69.396	0.001	0.001	0.000	0.000	0.000	0.000
116	C	121	LEU	0	0.056	0.022	73.085	0.000	0.000	0.000	0.000	0.000	0.000
117	C	122	LEU	0	-0.092	-0.039	66.837	0.000	0.000	0.000	0.000	0.000	0.000
118	C	123	LYS	1	0.868	0.929	67.462	0.003	0.003	0.000	0.000	0.000	0.000
119	C	124	GLU	-1	-0.911	-0.949	71.908	-0.002	-0.002	0.000	0.000	0.000	0.000
120	C	125	LYS	1	0.974	0.987	70.844	0.004	0.004	0.000	0.000	0.000	0.000
121	C	126	LEU	0	-0.026	-0.007	68.889	0.000	0.000	0.000	0.000	0.000	0.000
122	C	127	ALA	0	0.026	0.013	72.860	0.000	0.000	0.000	0.000	0.000	0.000
123	C	128	LEU	0	0.004	0.001	75.697	0.000	0.000	0.000	0.000	0.000	0.000
124	C	129	GLN	0	-0.042	-0.027	72.577	0.000	0.000	0.000	0.000	0.000	0.000
125	C	130	VAL	0	0.055	0.031	73.787	0.000	0.000	0.000	0.000	0.000	0.000
126	C	131	LYS	1	0.925	0.964	76.455	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	132	LEU	0	-0.007	-0.024	79.573	0.000	0.000	0.000	0.000	0.000	0.000
128	C	133	GLU	-1	-0.824	-0.872	75.415	0.001	0.001	0.000	0.000	0.000	0.000
129	C	134	GLU	-1	-0.896	-0.939	78.939	0.003	0.003	0.000	0.000	0.000	0.000
130	C	135	GLN	0	-0.030	-0.006	80.999	0.000	0.000	0.000	0.000	0.000	0.000
131	C	136	ARG	1	0.799	0.862	78.127	0.000	0.000	0.000	0.000	0.000	0.000
132	C	137	GLY	0	0.027	0.019	82.041	0.000	0.000	0.000	0.000	0.000	0.000
133	C	138	THR	0	-0.003	-0.008	82.933	0.000	0.000	0.000	0.000	0.000	0.000
134	C	139	PHE	0	-0.005	-0.008	86.356	0.000	0.000	0.000	0.000	0.000	0.000
135	C	140	ARG	1	0.921	0.953	81.969	-0.003	-0.003	0.000	0.000	0.000	0.000
136	C	141	ASP	-1	-0.799	-0.887	85.321	0.004	0.004	0.000	0.000	0.000	0.000
137	C	142	LEU	0	-0.048	-0.019	87.906	0.000	0.000	0.000	0.000	0.000	0.000
138	C	143	LEU	0	-0.049	-0.020	89.306	0.000	0.000	0.000	0.000	0.000	0.000
139	C	144	LYS	1	0.807	0.901	85.061	-0.004	-0.004	0.000	0.000	0.000	0.000
140	C	145	ASN	0	-0.095	-0.056	88.456	0.000	0.000	0.000	0.000	0.000	0.000
141	C	146	ASP	-1	-0.824	-0.910	92.499	0.003	0.003	0.000	0.000	0.000	0.000
142	C	147	PRO	0	0.031	0.011	96.161	0.000	0.000	0.000	0.000	0.000	0.000
143	C	148	ASP	-1	-0.901	-0.951	97.940	0.003	0.003	0.000	0.000	0.000	0.000
144	C	149	VAL	0	-0.003	0.002	97.701	0.000	0.000	0.000	0.000	0.000	0.000
145	C	150	ALA	0	0.021	0.010	96.080	0.000	0.000	0.000	0.000	0.000	0.000
146	C	151	GLN	0	-0.035	-0.014	97.957	0.000	0.000	0.000	0.000	0.000	0.000
147	C	152	LYS	1	0.967	0.987	101.378	-0.004	-0.004	0.000	0.000	0.000	0.000
148	C	153	LEU	0	0.012	0.007	96.173	0.000	0.000	0.000	0.000	0.000	0.000
149	C	154	ARG	1	0.909	0.965	97.646	-0.003	-0.003	0.000	0.000	0.000	0.000
150	C	155	ASN	0	0.049	0.033	101.029	0.000	0.000	0.000	0.000	0.000	0.000
151	C	156	TYR	0	0.017	-0.010	103.269	0.000	0.000	0.000	0.000	0.000	0.000
152	C	157	THR	0	-0.026	-0.017	99.041	0.000	0.000	0.000	0.000	0.000	0.000
153	C	158	ASP	-1	-0.896	-0.946	102.289	0.004	0.004	0.000	0.000	0.000	0.000
154	C	159	ILE	0	-0.007	-0.002	104.362	0.000	0.000	0.000	0.000	0.000	0.000
155	C	160	ALA	0	-0.004	0.001	103.630	0.000	0.000	0.000	0.000	0.000	0.000
156	C	161	LYS	1	0.892	0.932	100.073	-0.005	-0.005	0.000	0.000	0.000	0.000
157	C	162	GLN	0	-0.054	-0.020	104.130	0.000	0.000	0.000	0.000	0.000	0.000
158	C	163	GLU	-1	-0.863	-0.938	107.444	0.005	0.005	0.000	0.000	0.000	0.000
159	C	164	ALA	0	-0.012	-0.003	104.362	0.000	0.000	0.000	0.000	0.000	0.000
160	C	165	ASN	0	0.021	0.013	104.058	0.000	0.000	0.000	0.000	0.000	0.000
161	C	166	LEU	0	0.051	0.038	106.904	0.000	0.000	0.000	0.000	0.000	0.000
162	C	167	TRP	0	-0.020	-0.016	108.728	0.000	0.000	0.000	0.000	0.000	0.000
163	C	168	THR	0	-0.002	0.012	105.251	0.000	0.000	0.000	0.000	0.000	0.000
164	C	169	ASP	-1	-0.853	-0.903	108.027	0.005	0.005	0.000	0.000	0.000	0.000
165	C	170	ASN	0	-0.040	-0.035	111.037	0.000	0.000	0.000	0.000	0.000	0.000
166	C	171	ILE	0	-0.006	0.003	107.264	0.000	0.000	0.000	0.000	0.000	0.000
167	C	172	PHE	0	0.060	0.019	105.155	0.000	0.000	0.000	0.000	0.000	0.000
168	C	173	CYS	0	-0.083	-0.043	111.214	0.000	0.000	0.000	0.000	0.000	0.000
169	C	174	LEU	0	0.023	0.020	113.207	0.000	0.000	0.000	0.000	0.000	0.000
170	C	175	GLN	0	0.055	0.032	109.155	0.000	0.000	0.000	0.000	0.000	0.000
171	C	176	LYS	1	0.966	0.974	113.015	-0.005	-0.005	0.000	0.000	0.000	0.000
172	C	177	TYR	0	-0.005	0.001	115.442	0.000	0.000	0.000	0.000	0.000	0.000
173	C	178	MET	0	0.003	-0.012	113.441	0.000	0.000	0.000	0.000	0.000	0.000
174	C	179	LEU	0	-0.047	-0.003	111.373	0.000	0.000	0.000	0.000	0.000	0.000
175	C	180	THR	0	-0.032	-0.030	115.798	0.000	0.000	0.000	0.000	0.000	0.000
176	C	181	LYS	1	0.912	0.944	119.080	-0.005	-0.005	0.000	0.000	0.000	0.000
177	C	182	LEU	0	0.003	0.002	118.628	0.000	0.000	0.000	0.000	0.000	0.000
178	C	183	GLN	0	-0.063	-0.007	118.526	0.000	0.000	0.000	0.000	0.000	0.000
179	C	184	MET	0	0.018	0.029	113.892	0.000	0.000	0.000	0.000	0.000	0.000
180	C	185	ASP	-1	-0.786	-0.883	109.621	0.008	0.008	0.000	0.000	0.000	0.000
181	C	186	LYS	1	0.966	0.986	106.833	-0.007	-0.007	0.000	0.000	0.000	0.000
182	C	187	LYS	1	0.975	0.991	103.654	-0.009	-0.009	0.000	0.000	0.000	0.000
183	C	188	THR	0	-0.027	-0.035	106.781	0.000	0.000	0.000	0.000	0.000	0.000
184	C	189	VAL	0	-0.003	-0.013	109.328	0.000	0.000	0.000	0.000	0.000	0.000
185	C	190	SER	0	-0.012	-0.002	104.645	0.000	0.000	0.000	0.000	0.000	0.000
186	C	191	THR	0	-0.080	-0.047	102.819	0.000	0.000	0.000	0.000	0.000	0.000
187	C	192	ALA	0	-0.021	0.005	105.201	0.000	0.000	0.000	0.000	0.000	0.000
188	C	193	LEU	0	-0.057	-0.041	107.942	0.000	0.000	0.000	0.000	0.000	0.000
189	C	194	GLY	0	0.007	0.026	103.977	0.000	0.000	0.000	0.000	0.000	0.000
190	C	195	ILE	0	-0.045	-0.023	103.541	0.000	0.000	0.000	0.000	0.000	0.000
191	C	196	THR	0	-0.028	-0.028	98.311	0.000	0.000	0.000	0.000	0.000	0.000
192	C	197	GLY	0	-0.023	-0.028	99.780	0.000	0.000	0.000	0.000	0.000	0.000
193	C	198	GLU	-1	-0.922	-0.958	93.593	0.008	0.008	0.000	0.000	0.000	0.000
194	C	199	PHE	0	-0.095	-0.040	98.121	0.000	0.000	0.000	0.000	0.000	0.000
195	C	200	ASP	-1	-0.854	-0.920	100.269	0.006	0.006	0.000	0.000	0.000	0.000
196	C	201	TYR	0	-0.140	-0.097	102.041	0.000	0.000	0.000	0.000	0.000	0.000
197	C	202	LEU	0	-0.051	-0.029	99.057	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)