FMO DATABASE

FMODB ID: ZN2GN

Calculation Name: 1OY3-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OY3

Chain ID: D

ChEMBL ID:

UniProt ID: Q60778

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2377787.398328
FMO2-HF: Nuclear repulsion	2294978.412865
FMO2-HF: Total energy	-82808.985462
FMO2-MP2: Total energy	-83051.897001

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(D:50:VAL)

Summations of interaction energy for fragment #1(D:50:VAL)

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.
-8.498	-3.846	0.849	-2.053	-3.446	-0.012

Interaction energy analysis for fragmet #1(D:50:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.012

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	D	52	GLY	0	0.058	0.013	2.673	-4.829	-2.017	0.626	-1.660	-1.778	-0.010
4	D	53	TYR	0	-0.067	-0.015	5.214	0.345	0.455	-0.001	-0.006	-0.102	0.000
5	D	54	VAL	0	0.015	0.001	8.485	-0.122	-0.122	0.000	0.000	0.000	0.000
6	D	55	THR	0	-0.066	-0.031	11.087	0.086	0.086	0.000	0.000	0.000	0.000
7	D	56	GLU	-1	-0.959	-0.990	14.813	-0.254	-0.254	0.000	0.000	0.000	0.000
8	D	57	ASP	-1	-0.888	-0.920	17.117	-0.269	-0.269	0.000	0.000	0.000	0.000
9	D	58	GLY	0	0.063	0.032	13.884	-0.003	-0.003	0.000	0.000	0.000	0.000
10	D	59	ASP	-1	-0.883	-0.953	12.266	-0.483	-0.483	0.000	0.000	0.000	0.000
11	D	60	THR	0	0.025	-0.010	7.390	-0.003	-0.003	0.000	0.000	0.000	0.000
12	D	61	ALA	0	0.008	-0.011	7.703	0.157	0.157	0.000	0.000	0.000	0.000
13	D	62	LEU	0	0.005	0.009	6.985	0.177	0.177	0.000	0.000	0.000	0.000
14	D	63	HIS	0	0.001	0.032	9.883	0.066	0.066	0.000	0.000	0.000	0.000
15	D	64	LEU	0	0.025	0.008	12.333	0.078	0.078	0.000	0.000	0.000	0.000
16	D	65	ALA	0	-0.005	0.006	12.392	0.061	0.061	0.000	0.000	0.000	0.000
17	D	66	VAL	0	-0.017	-0.004	14.196	0.042	0.042	0.000	0.000	0.000	0.000
18	D	67	ILE	0	-0.007	0.007	15.988	0.028	0.028	0.000	0.000	0.000	0.000
19	D	68	HIS	0	-0.109	-0.058	16.855	0.037	0.037	0.000	0.000	0.000	0.000
20	D	69	GLN	0	-0.064	-0.043	19.142	0.032	0.032	0.000	0.000	0.000	0.000
21	D	70	HIS	0	0.001	0.006	16.502	0.025	0.025	0.000	0.000	0.000	0.000
22	D	71	GLU	-1	-0.737	-0.846	16.188	-0.048	-0.048	0.000	0.000	0.000	0.000
23	D	72	PRO	0	-0.009	-0.009	16.058	0.012	0.012	0.000	0.000	0.000	0.000
24	D	73	PHE	0	-0.016	-0.007	11.127	0.053	0.053	0.000	0.000	0.000	0.000
25	D	74	LEU	0	0.050	0.025	11.516	0.012	0.012	0.000	0.000	0.000	0.000
26	D	75	ASP	-1	-0.855	-0.920	11.352	0.031	0.031	0.000	0.000	0.000	0.000
27	D	76	PHE	0	-0.071	-0.033	10.064	0.068	0.068	0.000	0.000	0.000	0.000
28	D	77	LEU	0	0.008	0.002	7.273	0.123	0.123	0.000	0.000	0.000	0.000
29	D	78	LEU	0	0.010	0.011	6.933	0.005	0.005	0.000	0.000	0.000	0.000
30	D	79	GLY	0	-0.034	-0.002	8.918	-0.021	-0.021	0.000	0.000	0.000	0.000
31	D	80	PHE	0	-0.087	-0.044	4.674	0.197	0.287	-0.001	-0.004	-0.086	0.000
32	D	81	SER	0	-0.036	-0.047	4.580	-0.309	-0.184	-0.001	-0.006	-0.118	0.000
33	D	82	ALA	0	-0.005	0.006	5.549	-0.214	-0.214	0.000	0.000	0.000	0.000
34	D	83	GLY	0	-0.023	-0.008	8.278	0.037	0.037	0.000	0.000	0.000	0.000
35	D	84	HIS	0	-0.047	-0.012	3.968	-0.824	-0.542	0.000	-0.022	-0.260	0.000
36	D	85	GLU	-1	-0.889	-0.959	6.075	-1.134	-1.134	0.000	0.000	0.000	0.000
37	D	86	TYR	0	-0.039	-0.032	2.830	-1.262	-0.055	0.227	-0.352	-1.081	-0.002
38	D	87	LEU	0	-0.038	-0.013	4.969	0.178	0.204	-0.001	-0.003	-0.021	0.000
39	D	88	ASP	-1	-0.825	-0.900	8.231	-0.430	-0.430	0.000	0.000	0.000	0.000
40	D	89	LEU	0	-0.024	-0.005	5.923	0.036	0.036	0.000	0.000	0.000	0.000
41	D	90	GLN	0	-0.103	-0.068	9.905	0.138	0.138	0.000	0.000	0.000	0.000
42	D	91	ASN	0	0.000	0.004	13.271	-0.037	-0.037	0.000	0.000	0.000	0.000
43	D	92	ASP	-1	-0.840	-0.927	14.871	-0.394	-0.394	0.000	0.000	0.000	0.000
44	D	93	LEU	0	-0.110	-0.047	18.117	0.043	0.043	0.000	0.000	0.000	0.000
45	D	94	GLY	0	0.042	0.000	17.625	0.035	0.035	0.000	0.000	0.000	0.000
46	D	95	GLN	0	-0.020	-0.002	17.113	-0.004	-0.004	0.000	0.000	0.000	0.000
47	D	96	THR	0	0.084	0.025	13.135	-0.039	-0.039	0.000	0.000	0.000	0.000
48	D	97	ALA	0	0.050	0.010	11.848	0.056	0.056	0.000	0.000	0.000	0.000
49	D	98	LEU	0	0.048	0.015	13.789	0.061	0.061	0.000	0.000	0.000	0.000
50	D	99	HIS	0	-0.029	0.009	16.075	0.017	0.017	0.000	0.000	0.000	0.000
51	D	100	LEU	0	-0.027	-0.003	15.104	0.032	0.032	0.000	0.000	0.000	0.000
52	D	101	ALA	0	0.055	0.031	17.608	0.027	0.027	0.000	0.000	0.000	0.000
53	D	102	ALA	0	-0.034	-0.020	19.399	0.025	0.025	0.000	0.000	0.000	0.000
54	D	103	ILE	0	-0.072	-0.036	21.302	0.017	0.017	0.000	0.000	0.000	0.000
55	D	104	LEU	0	-0.020	-0.002	20.170	0.015	0.015	0.000	0.000	0.000	0.000
56	D	105	GLY	0	-0.002	0.002	23.896	0.014	0.014	0.000	0.000	0.000	0.000
57	D	106	GLU	-1	-0.840	-0.927	20.320	-0.107	-0.107	0.000	0.000	0.000	0.000
58	D	107	ALA	0	-0.013	-0.025	21.516	-0.007	-0.007	0.000	0.000	0.000	0.000
59	D	108	SER	0	-0.032	-0.019	20.559	0.000	0.000	0.000	0.000	0.000	0.000
60	D	109	THR	0	0.033	-0.008	16.891	0.001	0.001	0.000	0.000	0.000	0.000
61	D	110	VAL	0	-0.014	-0.017	16.952	-0.023	-0.023	0.000	0.000	0.000	0.000
62	D	111	GLU	-1	-0.936	-0.970	18.054	-0.069	-0.069	0.000	0.000	0.000	0.000
63	D	112	LYS	1	0.785	0.880	15.197	0.001	0.001	0.000	0.000	0.000	0.000
64	D	113	LEU	0	0.019	0.006	11.887	-0.010	-0.010	0.000	0.000	0.000	0.000
65	D	114	TYR	0	-0.010	-0.014	13.679	-0.036	-0.036	0.000	0.000	0.000	0.000
66	D	115	ALA	0	-0.002	-0.013	15.775	-0.013	-0.013	0.000	0.000	0.000	0.000
67	D	116	ALA	0	-0.029	-0.017	10.780	0.015	0.015	0.000	0.000	0.000	0.000
68	D	117	GLY	0	0.025	-0.002	11.241	-0.032	-0.032	0.000	0.000	0.000	0.000
69	D	118	ALA	0	-0.025	0.010	11.988	-0.023	-0.023	0.000	0.000	0.000	0.000
70	D	119	GLY	0	0.045	0.008	12.903	0.065	0.065	0.000	0.000	0.000	0.000
71	D	120	VAL	0	-0.053	-0.029	15.063	-0.002	-0.002	0.000	0.000	0.000	0.000
72	D	121	LEU	0	-0.029	-0.019	18.378	0.018	0.018	0.000	0.000	0.000	0.000
73	D	122	VAL	0	0.003	0.015	14.227	0.008	0.008	0.000	0.000	0.000	0.000
74	D	123	ALA	0	-0.039	-0.029	17.646	0.025	0.025	0.000	0.000	0.000	0.000
75	D	124	GLU	-1	-0.800	-0.878	19.525	-0.241	-0.241	0.000	0.000	0.000	0.000
76	D	125	ARG	1	0.817	0.890	20.593	0.244	0.244	0.000	0.000	0.000	0.000
77	D	126	GLY	0	-0.005	-0.005	23.117	0.013	0.013	0.000	0.000	0.000	0.000
78	D	127	GLY	0	0.019	-0.006	23.782	0.017	0.017	0.000	0.000	0.000	0.000
79	D	128	HIS	0	-0.082	-0.033	24.084	0.009	0.009	0.000	0.000	0.000	0.000
80	D	129	THR	0	0.102	0.026	21.187	-0.019	-0.019	0.000	0.000	0.000	0.000
81	D	130	ALA	0	0.040	0.008	19.144	0.012	0.012	0.000	0.000	0.000	0.000
82	D	131	LEU	0	0.043	0.029	21.233	0.018	0.018	0.000	0.000	0.000	0.000
83	D	132	HIS	0	0.000	0.024	24.638	0.005	0.005	0.000	0.000	0.000	0.000
84	D	133	LEU	0	0.003	-0.005	21.524	0.012	0.012	0.000	0.000	0.000	0.000
85	D	134	ALA	0	0.038	0.027	24.828	0.012	0.012	0.000	0.000	0.000	0.000
86	D	135	CYS	0	-0.100	-0.048	26.427	0.015	0.015	0.000	0.000	0.000	0.000
87	D	136	ARG	1	0.856	0.941	27.247	0.159	0.159	0.000	0.000	0.000	0.000
88	D	137	VAL	0	-0.036	-0.018	26.547	0.009	0.009	0.000	0.000	0.000	0.000
89	D	138	ARG	1	0.822	0.927	29.726	0.080	0.080	0.000	0.000	0.000	0.000
90	D	139	ALA	0	0.073	0.055	26.834	0.007	0.007	0.000	0.000	0.000	0.000
91	D	140	HIS	0	-0.027	-0.059	27.991	-0.003	-0.003	0.000	0.000	0.000	0.000
92	D	141	THR	0	0.005	0.003	27.757	-0.003	-0.003	0.000	0.000	0.000	0.000
93	D	142	CYS	0	0.013	0.033	23.770	-0.001	-0.001	0.000	0.000	0.000	0.000
94	D	143	ALA	0	0.038	0.014	24.546	-0.007	-0.007	0.000	0.000	0.000	0.000
95	D	144	CYS	0	-0.053	-0.033	26.677	0.000	0.000	0.000	0.000	0.000	0.000
96	D	145	VAL	0	0.007	0.017	21.875	0.002	0.002	0.000	0.000	0.000	0.000
97	D	146	LEU	0	0.023	0.018	19.854	-0.005	-0.005	0.000	0.000	0.000	0.000
98	D	147	LEU	0	-0.086	-0.024	23.456	-0.005	-0.005	0.000	0.000	0.000	0.000
99	D	148	GLN	0	-0.038	-0.028	24.759	0.018	0.018	0.000	0.000	0.000	0.000
100	D	149	PRO	0	-0.007	-0.005	23.907	-0.013	-0.013	0.000	0.000	0.000	0.000
101	D	150	ARG	1	0.878	0.959	15.647	0.231	0.231	0.000	0.000	0.000	0.000
102	D	151	PRO	0	0.015	0.006	19.446	0.011	0.011	0.000	0.000	0.000	0.000
103	D	152	SER	0	-0.021	-0.011	19.515	-0.008	-0.008	0.000	0.000	0.000	0.000
104	D	153	HIS	0	-0.077	-0.039	16.045	-0.011	-0.011	0.000	0.000	0.000	0.000
105	D	154	PRO	0	0.037	0.021	12.990	0.001	0.001	0.000	0.000	0.000	0.000
106	D	155	ARG	1	0.904	0.935	15.153	-0.057	-0.057	0.000	0.000	0.000	0.000
107	D	156	ASP	-1	-0.789	-0.859	15.488	0.171	0.171	0.000	0.000	0.000	0.000
108	D	157	ALA	0	-0.099	-0.054	16.809	-0.022	-0.022	0.000	0.000	0.000	0.000
109	D	193	ASP	-1	-0.940	-0.976	20.247	-0.204	-0.204	0.000	0.000	0.000	0.000
110	D	194	GLU	-1	-0.977	-0.992	21.291	-0.135	-0.135	0.000	0.000	0.000	0.000
111	D	195	ASP	-1	-0.903	-0.952	22.273	-0.102	-0.102	0.000	0.000	0.000	0.000
112	D	196	TRP	0	0.062	0.024	23.225	-0.008	-0.008	0.000	0.000	0.000	0.000
113	D	197	ARG	1	0.860	0.921	24.188	0.078	0.078	0.000	0.000	0.000	0.000
114	D	198	LEU	0	-0.008	0.005	23.755	0.003	0.003	0.000	0.000	0.000	0.000
115	D	199	GLN	0	-0.036	-0.045	22.964	-0.008	-0.008	0.000	0.000	0.000	0.000
116	D	200	LEU	0	-0.073	-0.034	25.532	0.001	0.001	0.000	0.000	0.000	0.000
117	D	201	GLU	-1	-0.815	-0.922	29.127	-0.098	-0.098	0.000	0.000	0.000	0.000
118	D	202	ALA	0	0.020	0.032	25.339	-0.002	-0.002	0.000	0.000	0.000	0.000
119	D	203	GLU	-1	-0.967	-0.994	27.364	-0.133	-0.133	0.000	0.000	0.000	0.000
120	D	204	ASN	0	-0.013	-0.004	26.885	-0.007	-0.007	0.000	0.000	0.000	0.000
121	D	205	TYR	0	-0.016	-0.017	22.551	0.010	0.010	0.000	0.000	0.000	0.000
122	D	206	ASP	-1	-0.888	-0.925	29.221	-0.138	-0.138	0.000	0.000	0.000	0.000
123	D	207	GLY	0	-0.030	-0.017	31.398	0.010	0.010	0.000	0.000	0.000	0.000
124	D	208	HIS	0	-0.063	-0.045	31.650	0.008	0.008	0.000	0.000	0.000	0.000
125	D	209	THR	0	0.051	0.036	30.111	-0.009	-0.009	0.000	0.000	0.000	0.000
126	D	210	PRO	0	0.031	-0.001	27.522	0.007	0.007	0.000	0.000	0.000	0.000
127	D	211	LEU	0	0.032	0.018	30.254	0.007	0.007	0.000	0.000	0.000	0.000
128	D	212	HIS	0	-0.015	-0.012	33.942	0.001	0.001	0.000	0.000	0.000	0.000
129	D	213	VAL	0	0.026	0.026	30.027	0.005	0.005	0.000	0.000	0.000	0.000
130	D	214	ALA	0	0.044	0.029	33.013	0.005	0.005	0.000	0.000	0.000	0.000
131	D	215	VAL	0	-0.047	-0.023	34.387	0.007	0.007	0.000	0.000	0.000	0.000
132	D	216	ILE	0	-0.015	0.001	36.038	0.005	0.005	0.000	0.000	0.000	0.000
133	D	217	HIS	0	-0.048	-0.027	32.993	0.002	0.002	0.000	0.000	0.000	0.000
134	D	218	LYS	1	0.889	0.946	36.631	0.065	0.065	0.000	0.000	0.000	0.000
135	D	219	ASP	-1	-0.806	-0.901	34.571	-0.069	-0.069	0.000	0.000	0.000	0.000
136	D	220	ALA	0	-0.002	-0.012	37.223	-0.001	-0.001	0.000	0.000	0.000	0.000
137	D	221	GLU	-1	-0.835	-0.878	35.605	-0.051	-0.051	0.000	0.000	0.000	0.000
138	D	222	MET	0	-0.007	0.006	29.655	-0.001	-0.001	0.000	0.000	0.000	0.000
139	D	223	VAL	0	-0.005	-0.012	33.958	-0.002	-0.002	0.000	0.000	0.000	0.000
140	D	224	ARG	1	0.795	0.882	36.522	0.052	0.052	0.000	0.000	0.000	0.000
141	D	225	LEU	0	0.039	0.018	30.678	0.000	0.000	0.000	0.000	0.000	0.000
142	D	226	LEU	0	0.016	0.010	29.950	-0.001	-0.001	0.000	0.000	0.000	0.000
143	D	227	ARG	1	0.812	0.869	33.303	0.053	0.053	0.000	0.000	0.000	0.000
144	D	228	ASP	-1	-0.858	-0.895	35.576	-0.054	-0.054	0.000	0.000	0.000	0.000
145	D	229	ALA	0	0.003	0.015	30.721	0.001	0.001	0.000	0.000	0.000	0.000
146	D	230	GLY	0	-0.007	-0.002	32.654	-0.002	-0.002	0.000	0.000	0.000	0.000
147	D	231	ALA	0	-0.005	0.005	33.278	-0.002	-0.002	0.000	0.000	0.000	0.000
148	D	232	ASP	-1	-0.795	-0.897	34.541	-0.074	-0.074	0.000	0.000	0.000	0.000
149	D	233	LEU	0	-0.022	-0.030	37.167	-0.002	-0.002	0.000	0.000	0.000	0.000
150	D	234	ASN	0	-0.043	-0.029	39.647	0.006	0.006	0.000	0.000	0.000	0.000
151	D	235	LYS	1	0.820	0.905	35.085	0.099	0.099	0.000	0.000	0.000	0.000
152	D	236	PRO	0	0.000	0.004	38.600	-0.001	-0.001	0.000	0.000	0.000	0.000
153	D	237	GLU	-1	-0.675	-0.780	37.052	-0.094	-0.094	0.000	0.000	0.000	0.000
154	D	238	PRO	0	0.053	0.029	35.158	0.006	0.006	0.000	0.000	0.000	0.000
155	D	239	THR	0	-0.067	-0.056	37.663	0.004	0.004	0.000	0.000	0.000	0.000
156	D	240	CYS	0	-0.088	-0.059	40.068	0.005	0.005	0.000	0.000	0.000	0.000
157	D	241	GLY	0	0.078	0.042	41.743	0.005	0.005	0.000	0.000	0.000	0.000
158	D	242	ARG	1	0.718	0.847	40.979	0.083	0.083	0.000	0.000	0.000	0.000
159	D	243	THR	0	0.097	0.033	40.955	-0.003	-0.003	0.000	0.000	0.000	0.000
160	D	244	PRO	0	0.075	0.023	38.593	0.001	0.001	0.000	0.000	0.000	0.000
161	D	245	LEU	0	-0.001	0.008	40.930	0.002	0.002	0.000	0.000	0.000	0.000
162	D	246	HIS	0	-0.052	-0.009	44.129	0.000	0.000	0.000	0.000	0.000	0.000
163	D	247	LEU	0	0.037	0.024	38.347	0.002	0.002	0.000	0.000	0.000	0.000
164	D	248	ALA	0	0.016	0.013	42.363	0.001	0.001	0.000	0.000	0.000	0.000
165	D	249	VAL	0	-0.059	-0.026	43.677	0.003	0.003	0.000	0.000	0.000	0.000
166	D	250	GLU	-1	-0.834	-0.894	43.696	-0.065	-0.065	0.000	0.000	0.000	0.000
167	D	251	ALA	0	0.008	0.008	41.934	0.001	0.001	0.000	0.000	0.000	0.000
168	D	252	GLN	0	-0.043	-0.049	43.931	0.004	0.004	0.000	0.000	0.000	0.000
169	D	253	ALA	0	0.029	0.021	43.187	0.003	0.003	0.000	0.000	0.000	0.000
170	D	254	ALA	0	0.001	-0.010	45.172	0.000	0.000	0.000	0.000	0.000	0.000
171	D	255	SER	0	0.014	-0.001	44.798	0.000	0.000	0.000	0.000	0.000	0.000
172	D	256	VAL	0	0.037	0.022	40.522	0.001	0.001	0.000	0.000	0.000	0.000
173	D	257	LEU	0	0.015	0.008	43.250	-0.001	-0.001	0.000	0.000	0.000	0.000
174	D	258	GLU	-1	-0.819	-0.907	45.843	-0.040	-0.040	0.000	0.000	0.000	0.000
175	D	259	LEU	0	-0.051	-0.021	41.528	0.001	0.001	0.000	0.000	0.000	0.000
176	D	260	LEU	0	0.011	0.006	39.972	0.000	0.000	0.000	0.000	0.000	0.000
177	D	261	LEU	0	-0.002	-0.001	43.685	0.000	0.000	0.000	0.000	0.000	0.000
178	D	262	LYS	1	0.798	0.889	47.062	0.040	0.040	0.000	0.000	0.000	0.000
179	D	263	ALA	0	-0.057	-0.018	42.190	0.001	0.001	0.000	0.000	0.000	0.000
180	D	264	GLY	0	0.000	0.009	43.733	-0.001	-0.001	0.000	0.000	0.000	0.000
181	D	265	ALA	0	-0.025	-0.001	43.401	-0.001	-0.001	0.000	0.000	0.000	0.000
182	D	266	ASP	-1	-0.790	-0.906	44.936	-0.050	-0.050	0.000	0.000	0.000	0.000
183	D	267	PRO	0	-0.039	-0.023	47.616	-0.002	-0.002	0.000	0.000	0.000	0.000
184	D	268	THR	0	-0.045	-0.046	49.992	0.001	0.001	0.000	0.000	0.000	0.000
185	D	269	ALA	0	0.035	0.035	46.296	0.000	0.000	0.000	0.000	0.000	0.000
186	D	270	ARG	1	0.729	0.818	48.051	0.049	0.049	0.000	0.000	0.000	0.000
187	D	271	MET	0	-0.023	0.017	46.022	-0.001	-0.001	0.000	0.000	0.000	0.000
188	D	272	TYR	0	-0.016	-0.037	40.973	0.004	0.004	0.000	0.000	0.000	0.000
189	D	273	GLY	0	-0.032	-0.003	47.825	0.002	0.002	0.000	0.000	0.000	0.000
190	D	274	GLY	0	0.010	0.010	50.697	0.002	0.002	0.000	0.000	0.000	0.000
191	D	275	ARG	1	0.919	0.971	50.630	0.054	0.054	0.000	0.000	0.000	0.000
192	D	276	THR	0	0.126	0.075	50.060	-0.003	-0.003	0.000	0.000	0.000	0.000
193	D	277	PRO	0	0.022	0.005	47.542	0.000	0.000	0.000	0.000	0.000	0.000
194	D	278	LEU	0	0.039	0.014	49.911	0.000	0.000	0.000	0.000	0.000	0.000
195	D	279	GLY	0	0.047	0.017	53.613	0.001	0.001	0.000	0.000	0.000	0.000
196	D	280	SER	0	-0.025	-0.007	48.400	0.000	0.000	0.000	0.000	0.000	0.000
197	D	281	ALA	0	0.002	-0.005	51.603	0.000	0.000	0.000	0.000	0.000	0.000
198	D	282	LEU	0	-0.041	-0.024	52.774	0.001	0.001	0.000	0.000	0.000	0.000
199	D	283	LEU	0	-0.044	-0.003	53.761	0.001	0.001	0.000	0.000	0.000	0.000
200	D	284	ARG	1	0.764	0.867	47.708	0.055	0.055	0.000	0.000	0.000	0.000
201	D	285	PRO	0	0.008	0.016	52.328	0.002	0.002	0.000	0.000	0.000	0.000
202	D	286	ASN	0	0.018	0.006	50.139	0.004	0.004	0.000	0.000	0.000	0.000
203	D	287	PRO	0	0.051	0.015	53.780	-0.001	-0.001	0.000	0.000	0.000	0.000
204	D	288	ILE	0	-0.038	-0.026	52.444	0.001	0.001	0.000	0.000	0.000	0.000
205	D	289	LEU	0	0.021	0.024	48.744	0.000	0.000	0.000	0.000	0.000	0.000
206	D	290	ALA	0	0.069	0.034	52.090	0.000	0.000	0.000	0.000	0.000	0.000
207	D	291	ARG	1	0.885	0.947	55.172	0.033	0.033	0.000	0.000	0.000	0.000
208	D	292	LEU	0	0.005	0.000	49.810	0.001	0.001	0.000	0.000	0.000	0.000
209	D	293	LEU	0	0.037	0.019	49.812	0.000	0.000	0.000	0.000	0.000	0.000
210	D	294	ARG	1	0.812	0.876	53.247	0.037	0.037	0.000	0.000	0.000	0.000
211	D	295	ALA	0	-0.056	-0.024	55.340	0.001	0.001	0.000	0.000	0.000	0.000
212	D	296	HIS	0	-0.043	-0.024	51.312	0.001	0.001	0.000	0.000	0.000	0.000
213	D	297	GLY	0	0.010	0.015	53.434	-0.001	-0.001	0.000	0.000	0.000	0.000
214	D	298	ALA	0	-0.021	-0.018	53.126	-0.001	-0.001	0.000	0.000	0.000	0.000
215	D	299	PRO	0	-0.029	-0.016	54.423	0.002	0.002	0.000	0.000	0.000	0.000
216	D	300	GLU	-1	-0.806	-0.874	56.660	-0.038	-0.038	0.000	0.000	0.000	0.000
217	D	301	PRO	0	-0.052	-0.027	56.455	-0.001	-0.001	0.000	0.000	0.000	0.000
218	D	302	GLU	-1	-0.814	-0.882	57.045	-0.043	-0.043	0.000	0.000	0.000	0.000
219	D	303	ASP	-1	-0.955	-0.970	60.106	-0.036	-0.036	0.000	0.000	0.000	0.000
220	D	304	GLY	0	-0.072	-0.027	58.928	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:50:VAL)