FMO DATABASE

FMODB ID: 2LK5R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2376263.264823
FMO2-HF: Nuclear repulsion	2293456.202511
FMO2-HF: Total energy	-82807.062312
FMO2-MP2: Total energy	-83050.258815

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.
-8.077	-4.556	1.37	-1.953	-2.938	-0.015

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 : -0.005 / 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	0.059	0.012	2.485	-5.538	-3.056	1.308	-1.752	-2.039	-0.014
4	D	53	TYR	0	-0.059	-0.008	5.087	0.446	0.576	-0.001	-0.011	-0.117	0.000
5	D	54	VAL	0	0.005	-0.010	8.336	-0.130	-0.130	0.000	0.000	0.000	0.000
6	D	55	THR	0	-0.067	0.010	10.866	0.094	0.094	0.000	0.000	0.000	0.000
7	D	56	GLU	-1	-0.963	-0.992	14.522	-0.321	-0.321	0.000	0.000	0.000	0.000
8	D	57	ASP	-1	-0.880	-0.935	17.030	-0.312	-0.312	0.000	0.000	0.000	0.000
9	D	58	GLY	0	0.066	0.028	13.516	-0.006	-0.006	0.000	0.000	0.000	0.000
10	D	59	ASP	-1	-0.865	-0.939	12.353	-0.534	-0.534	0.000	0.000	0.000	0.000
11	D	60	THR	0	0.007	-0.001	7.311	-0.003	-0.003	0.000	0.000	0.000	0.000
12	D	61	ALA	0	-0.008	-0.022	7.978	0.183	0.183	0.000	0.000	0.000	0.000
13	D	62	LEU	0	0.035	0.000	8.051	0.187	0.187	0.000	0.000	0.000	0.000
14	D	63	HIS	0	0.010	0.022	10.171	0.076	0.076	0.000	0.000	0.000	0.000
15	D	64	LEU	0	0.045	0.009	12.583	0.085	0.085	0.000	0.000	0.000	0.000
16	D	65	ALA	0	-0.013	0.005	12.550	0.068	0.068	0.000	0.000	0.000	0.000
17	D	66	VAL	0	0.003	-0.008	14.378	0.048	0.048	0.000	0.000	0.000	0.000
18	D	67	ILE	0	-0.027	0.009	15.855	0.029	0.029	0.000	0.000	0.000	0.000
19	D	68	HIS	0	-0.098	-0.055	17.131	0.040	0.040	0.000	0.000	0.000	0.000
20	D	69	GLN	0	-0.042	-0.003	19.230	0.023	0.023	0.000	0.000	0.000	0.000
21	D	70	HIS	0	0.000	0.009	16.620	0.035	0.035	0.000	0.000	0.000	0.000
22	D	71	GLU	-1	-0.806	-0.923	16.450	-0.030	-0.030	0.000	0.000	0.000	0.000
23	D	72	PRO	0	-0.011	-0.004	16.323	0.017	0.017	0.000	0.000	0.000	0.000
24	D	73	PHE	0	0.029	0.005	10.805	0.056	0.056	0.000	0.000	0.000	0.000
25	D	74	LEU	0	0.021	0.019	11.968	0.022	0.022	0.000	0.000	0.000	0.000
26	D	75	ASP	-1	-0.847	-0.928	11.724	0.103	0.103	0.000	0.000	0.000	0.000
27	D	76	PHE	0	-0.077	-0.029	9.243	0.092	0.092	0.000	0.000	0.000	0.000
28	D	77	LEU	0	-0.026	-0.006	7.719	0.117	0.117	0.000	0.000	0.000	0.000
29	D	78	LEU	0	0.012	-0.010	7.234	0.066	0.066	0.000	0.000	0.000	0.000
30	D	79	GLY	0	-0.020	0.012	9.393	-0.003	-0.003	0.000	0.000	0.000	0.000
31	D	80	PHE	0	-0.107	-0.056	5.000	0.323	0.323	0.000	0.000	0.000	0.000
32	D	81	SER	0	-0.035	-0.032	4.948	-0.231	-0.231	0.000	0.000	0.000	0.000
33	D	82	ALA	0	0.022	0.029	5.877	-0.214	-0.214	0.000	0.000	0.000	0.000
34	D	83	GLY	0	-0.010	0.002	8.682	0.078	0.078	0.000	0.000	0.000	0.000
35	D	84	HIS	0	-0.070	-0.039	4.204	-0.621	-0.455	-0.001	-0.014	-0.151	0.000
36	D	85	GLU	-1	-0.870	-0.934	5.837	-1.063	-1.063	0.000	0.000	0.000	0.000
37	D	86	TYR	0	-0.049	-0.043	3.028	-0.799	-0.075	0.065	-0.175	-0.614	-0.001
38	D	87	LEU	0	-0.016	-0.015	5.141	0.153	0.172	-0.001	-0.001	-0.017	0.000
39	D	88	ASP	-1	-0.849	-0.904	8.432	-0.468	-0.468	0.000	0.000	0.000	0.000
40	D	89	LEU	0	-0.038	-0.009	5.772	0.011	0.011	0.000	0.000	0.000	0.000
41	D	90	GLN	0	-0.050	-0.051	10.019	0.148	0.148	0.000	0.000	0.000	0.000
42	D	91	ASN	0	-0.024	0.003	13.510	-0.039	-0.039	0.000	0.000	0.000	0.000
43	D	92	ASP	-1	-0.828	-0.935	14.655	-0.488	-0.488	0.000	0.000	0.000	0.000
44	D	93	LEU	0	-0.158	-0.074	17.869	0.055	0.055	0.000	0.000	0.000	0.000
45	D	94	GLY	0	0.057	0.005	17.536	0.041	0.041	0.000	0.000	0.000	0.000
46	D	95	GLN	0	0.002	0.004	17.287	-0.001	-0.001	0.000	0.000	0.000	0.000
47	D	96	THR	0	0.070	0.046	13.242	-0.043	-0.043	0.000	0.000	0.000	0.000
48	D	97	ALA	0	0.067	0.011	12.052	0.052	0.052	0.000	0.000	0.000	0.000
49	D	98	LEU	0	0.038	0.009	14.026	0.065	0.065	0.000	0.000	0.000	0.000
50	D	99	HIS	0	-0.019	0.015	16.455	0.019	0.019	0.000	0.000	0.000	0.000
51	D	100	LEU	0	-0.022	0.004	15.210	0.033	0.033	0.000	0.000	0.000	0.000
52	D	101	ALA	0	0.048	0.027	17.899	0.029	0.029	0.000	0.000	0.000	0.000
53	D	102	ALA	0	-0.029	-0.026	19.715	0.026	0.026	0.000	0.000	0.000	0.000
54	D	103	ILE	0	-0.078	-0.033	21.529	0.019	0.019	0.000	0.000	0.000	0.000
55	D	104	LEU	0	-0.016	-0.005	20.514	0.014	0.014	0.000	0.000	0.000	0.000
56	D	105	GLY	0	-0.009	-0.004	24.144	0.016	0.016	0.000	0.000	0.000	0.000
57	D	106	GLU	-1	-0.913	-0.962	20.916	-0.087	-0.087	0.000	0.000	0.000	0.000
58	D	107	ALA	0	-0.016	-0.028	22.216	-0.006	-0.006	0.000	0.000	0.000	0.000
59	D	108	SER	0	0.028	0.006	21.344	0.004	0.004	0.000	0.000	0.000	0.000
60	D	109	THR	0	0.032	0.010	17.149	0.010	0.010	0.000	0.000	0.000	0.000
61	D	110	VAL	0	-0.009	-0.016	17.681	-0.019	-0.019	0.000	0.000	0.000	0.000
62	D	111	GLU	-1	-0.930	-0.960	18.692	-0.038	-0.038	0.000	0.000	0.000	0.000
63	D	112	LYS	1	0.808	0.912	15.518	-0.022	-0.022	0.000	0.000	0.000	0.000
64	D	113	LEU	0	0.035	0.019	12.817	-0.004	-0.004	0.000	0.000	0.000	0.000
65	D	114	TYR	0	-0.004	-0.013	14.374	-0.030	-0.030	0.000	0.000	0.000	0.000
66	D	115	ALA	0	-0.015	-0.019	16.649	-0.007	-0.007	0.000	0.000	0.000	0.000
67	D	116	ALA	0	-0.058	-0.034	11.448	0.019	0.019	0.000	0.000	0.000	0.000
68	D	117	GLY	0	-0.017	-0.024	11.941	-0.020	-0.020	0.000	0.000	0.000	0.000
69	D	118	ALA	0	-0.039	-0.002	12.390	-0.050	-0.050	0.000	0.000	0.000	0.000
70	D	119	GLY	0	0.015	-0.011	13.336	0.058	0.058	0.000	0.000	0.000	0.000
71	D	120	VAL	0	-0.041	-0.027	15.333	-0.002	-0.002	0.000	0.000	0.000	0.000
72	D	121	LEU	0	-0.023	-0.025	18.657	0.016	0.016	0.000	0.000	0.000	0.000
73	D	122	VAL	0	-0.001	0.020	14.643	0.007	0.007	0.000	0.000	0.000	0.000
74	D	123	ALA	0	-0.020	-0.012	18.071	0.027	0.027	0.000	0.000	0.000	0.000
75	D	124	GLU	-1	-0.814	-0.893	19.566	-0.269	-0.269	0.000	0.000	0.000	0.000
76	D	125	ARG	1	0.865	0.921	20.648	0.276	0.276	0.000	0.000	0.000	0.000
77	D	126	GLY	0	-0.043	-0.021	23.173	0.012	0.012	0.000	0.000	0.000	0.000
78	D	127	GLY	0	0.058	0.010	24.153	0.018	0.018	0.000	0.000	0.000	0.000
79	D	128	HIS	0	-0.077	-0.037	24.087	0.016	0.016	0.000	0.000	0.000	0.000
80	D	129	THR	0	0.076	0.040	21.472	-0.019	-0.019	0.000	0.000	0.000	0.000
81	D	130	ALA	0	0.053	0.002	19.594	0.010	0.010	0.000	0.000	0.000	0.000
82	D	131	LEU	0	0.028	0.014	21.622	0.017	0.017	0.000	0.000	0.000	0.000
83	D	132	HIS	0	-0.006	-0.010	24.965	0.006	0.006	0.000	0.000	0.000	0.000
84	D	133	LEU	0	-0.014	-0.011	21.773	0.013	0.013	0.000	0.000	0.000	0.000
85	D	134	ALA	0	0.050	0.035	25.530	0.011	0.011	0.000	0.000	0.000	0.000
86	D	135	CYS	0	-0.113	-0.056	26.951	0.015	0.015	0.000	0.000	0.000	0.000
87	D	136	ARG	1	0.904	0.964	26.926	0.167	0.167	0.000	0.000	0.000	0.000
88	D	137	VAL	0	-0.024	-0.008	27.262	0.006	0.006	0.000	0.000	0.000	0.000
89	D	138	ARG	1	0.902	0.966	30.479	0.077	0.077	0.000	0.000	0.000	0.000
90	D	139	ALA	0	0.067	0.058	27.136	0.008	0.008	0.000	0.000	0.000	0.000
91	D	140	HIS	0	-0.073	-0.084	28.501	-0.001	-0.001	0.000	0.000	0.000	0.000
92	D	141	THR	0	0.019	0.000	28.479	-0.004	-0.004	0.000	0.000	0.000	0.000
93	D	142	CYS	0	0.017	0.035	24.379	0.000	0.000	0.000	0.000	0.000	0.000
94	D	143	ALA	0	0.038	0.020	25.055	-0.006	-0.006	0.000	0.000	0.000	0.000
95	D	144	CYS	0	-0.039	-0.023	27.171	0.001	0.001	0.000	0.000	0.000	0.000
96	D	145	VAL	0	-0.012	0.011	22.297	0.003	0.003	0.000	0.000	0.000	0.000
97	D	146	LEU	0	0.004	-0.007	20.499	-0.001	-0.001	0.000	0.000	0.000	0.000
98	D	147	LEU	0	-0.078	-0.025	23.898	-0.004	-0.004	0.000	0.000	0.000	0.000
99	D	148	GLN	0	-0.041	-0.022	25.542	0.020	0.020	0.000	0.000	0.000	0.000
100	D	149	PRO	0	-0.040	-0.019	24.614	-0.012	-0.012	0.000	0.000	0.000	0.000
101	D	150	ARG	1	0.918	0.983	16.212	0.180	0.180	0.000	0.000	0.000	0.000
102	D	151	PRO	0	-0.006	0.010	19.645	0.011	0.011	0.000	0.000	0.000	0.000
103	D	152	SER	0	-0.031	-0.017	19.977	-0.005	-0.005	0.000	0.000	0.000	0.000
104	D	153	HIS	0	-0.076	-0.049	16.889	-0.016	-0.016	0.000	0.000	0.000	0.000
105	D	154	PRO	0	0.059	0.036	13.560	-0.011	-0.011	0.000	0.000	0.000	0.000
106	D	155	ARG	1	0.900	0.942	15.330	-0.123	-0.123	0.000	0.000	0.000	0.000
107	D	156	ASP	-1	-0.787	-0.877	15.574	0.264	0.264	0.000	0.000	0.000	0.000
108	D	157	ALA	0	-0.074	-0.032	17.377	-0.004	-0.004	0.000	0.000	0.000	0.000
109	D	193	ASP	-1	-0.934	-0.971	21.007	-0.177	-0.177	0.000	0.000	0.000	0.000
110	D	194	GLU	-1	-0.970	-0.963	21.933	-0.113	-0.113	0.000	0.000	0.000	0.000
111	D	195	ASP	-1	-0.895	-0.968	22.844	-0.088	-0.088	0.000	0.000	0.000	0.000
112	D	196	TRP	0	0.018	-0.002	23.780	-0.010	-0.010	0.000	0.000	0.000	0.000
113	D	197	ARG	1	0.958	0.968	24.754	0.070	0.070	0.000	0.000	0.000	0.000
114	D	198	LEU	0	-0.015	0.005	24.034	0.001	0.001	0.000	0.000	0.000	0.000
115	D	199	GLN	0	-0.023	-0.026	23.136	-0.015	-0.015	0.000	0.000	0.000	0.000
116	D	200	LEU	0	-0.058	-0.026	25.812	-0.002	-0.002	0.000	0.000	0.000	0.000
117	D	201	GLU	-1	-0.824	-0.913	29.247	-0.100	-0.100	0.000	0.000	0.000	0.000
118	D	202	ALA	0	0.004	0.027	25.571	-0.003	-0.003	0.000	0.000	0.000	0.000
119	D	203	GLU	-1	-0.953	-1.001	27.543	-0.137	-0.137	0.000	0.000	0.000	0.000
120	D	204	ASN	0	0.031	0.039	27.227	-0.007	-0.007	0.000	0.000	0.000	0.000
121	D	205	TYR	0	-0.017	-0.025	23.287	0.008	0.008	0.000	0.000	0.000	0.000
122	D	206	ASP	-1	-0.999	-0.982	29.647	-0.146	-0.146	0.000	0.000	0.000	0.000
123	D	207	GLY	0	-0.047	-0.028	31.842	0.011	0.011	0.000	0.000	0.000	0.000
124	D	208	HIS	0	-0.057	-0.039	32.120	0.006	0.006	0.000	0.000	0.000	0.000
125	D	209	THR	0	0.088	0.055	30.630	-0.009	-0.009	0.000	0.000	0.000	0.000
126	D	210	PRO	0	0.039	0.003	28.172	0.006	0.006	0.000	0.000	0.000	0.000
127	D	211	LEU	0	0.032	0.008	30.780	0.006	0.006	0.000	0.000	0.000	0.000
128	D	212	HIS	0	-0.005	-0.008	34.374	0.001	0.001	0.000	0.000	0.000	0.000
129	D	213	VAL	0	0.024	0.028	30.652	0.005	0.005	0.000	0.000	0.000	0.000
130	D	214	ALA	0	0.048	0.023	33.661	0.005	0.005	0.000	0.000	0.000	0.000
131	D	215	VAL	0	-0.047	-0.020	34.911	0.007	0.007	0.000	0.000	0.000	0.000
132	D	216	ILE	0	-0.018	0.007	36.280	0.005	0.005	0.000	0.000	0.000	0.000
133	D	217	HIS	0	-0.072	-0.040	33.536	0.001	0.001	0.000	0.000	0.000	0.000
134	D	218	LYS	1	0.846	0.921	37.363	0.069	0.069	0.000	0.000	0.000	0.000
135	D	219	ASP	-1	-0.798	-0.881	34.507	-0.071	-0.071	0.000	0.000	0.000	0.000
136	D	220	ALA	0	-0.008	-0.024	37.615	0.000	0.000	0.000	0.000	0.000	0.000
137	D	221	GLU	-1	-0.886	-0.954	36.228	-0.051	-0.051	0.000	0.000	0.000	0.000
138	D	222	MET	0	0.057	0.032	30.208	0.001	0.001	0.000	0.000	0.000	0.000
139	D	223	VAL	0	-0.028	-0.012	34.654	-0.002	-0.002	0.000	0.000	0.000	0.000
140	D	224	ARG	1	0.836	0.914	37.159	0.048	0.048	0.000	0.000	0.000	0.000
141	D	225	LEU	0	0.044	0.032	31.746	0.001	0.001	0.000	0.000	0.000	0.000
142	D	226	LEU	0	0.014	0.022	30.765	-0.001	-0.001	0.000	0.000	0.000	0.000
143	D	227	ARG	1	0.847	0.899	33.975	0.050	0.050	0.000	0.000	0.000	0.000
144	D	228	ASP	-1	-0.877	-0.913	35.960	-0.049	-0.049	0.000	0.000	0.000	0.000
145	D	229	ALA	0	-0.034	-0.009	31.402	0.002	0.002	0.000	0.000	0.000	0.000
146	D	230	GLY	0	-0.047	-0.030	33.062	-0.003	-0.003	0.000	0.000	0.000	0.000
147	D	231	ALA	0	-0.034	-0.009	33.595	-0.003	-0.003	0.000	0.000	0.000	0.000
148	D	232	ASP	-1	-0.817	-0.919	34.815	-0.075	-0.075	0.000	0.000	0.000	0.000
149	D	233	LEU	0	-0.048	-0.047	37.268	-0.002	-0.002	0.000	0.000	0.000	0.000
150	D	234	ASN	0	-0.027	-0.024	40.013	0.004	0.004	0.000	0.000	0.000	0.000
151	D	235	LYS	1	0.875	0.947	34.306	0.106	0.106	0.000	0.000	0.000	0.000
152	D	236	PRO	0	-0.009	-0.005	38.952	-0.001	-0.001	0.000	0.000	0.000	0.000
153	D	237	GLU	-1	-0.708	-0.812	37.310	-0.100	-0.100	0.000	0.000	0.000	0.000
154	D	238	PRO	0	0.049	0.013	35.645	0.006	0.006	0.000	0.000	0.000	0.000
155	D	239	THR	0	-0.055	-0.034	38.356	0.003	0.003	0.000	0.000	0.000	0.000
156	D	240	CYS	0	-0.109	-0.074	40.670	0.004	0.004	0.000	0.000	0.000	0.000
157	D	241	GLY	0	0.062	0.033	42.151	0.005	0.005	0.000	0.000	0.000	0.000
158	D	242	ARG	1	0.785	0.889	40.895	0.091	0.091	0.000	0.000	0.000	0.000
159	D	243	THR	0	0.080	0.035	41.190	-0.003	-0.003	0.000	0.000	0.000	0.000
160	D	244	PRO	0	0.077	0.023	38.942	0.001	0.001	0.000	0.000	0.000	0.000
161	D	245	LEU	0	0.005	0.002	41.184	0.001	0.001	0.000	0.000	0.000	0.000
162	D	246	HIS	0	-0.035	0.001	44.374	0.001	0.001	0.000	0.000	0.000	0.000
163	D	247	LEU	0	0.031	0.024	38.637	0.001	0.001	0.000	0.000	0.000	0.000
164	D	248	ALA	0	0.030	0.016	42.725	0.001	0.001	0.000	0.000	0.000	0.000
165	D	249	VAL	0	-0.047	-0.013	44.052	0.003	0.003	0.000	0.000	0.000	0.000
166	D	250	GLU	-1	-0.931	-0.964	44.060	-0.073	-0.073	0.000	0.000	0.000	0.000
167	D	251	ALA	0	0.009	0.002	42.527	0.001	0.001	0.000	0.000	0.000	0.000
168	D	252	GLN	0	-0.065	-0.073	44.427	0.005	0.005	0.000	0.000	0.000	0.000
169	D	253	ALA	0	0.000	0.015	43.896	0.003	0.003	0.000	0.000	0.000	0.000
170	D	254	ALA	0	0.024	-0.010	45.814	0.000	0.000	0.000	0.000	0.000	0.000
171	D	255	SER	0	0.046	0.014	44.329	0.000	0.000	0.000	0.000	0.000	0.000
172	D	256	VAL	0	0.003	0.015	41.163	0.001	0.001	0.000	0.000	0.000	0.000
173	D	257	LEU	0	0.012	0.007	43.768	-0.001	-0.001	0.000	0.000	0.000	0.000
174	D	258	GLU	-1	-0.945	-0.981	46.328	-0.038	-0.038	0.000	0.000	0.000	0.000
175	D	259	LEU	0	-0.086	-0.031	41.292	0.001	0.001	0.000	0.000	0.000	0.000
176	D	260	LEU	0	0.019	0.006	40.562	0.001	0.001	0.000	0.000	0.000	0.000
177	D	261	LEU	0	0.005	0.003	44.078	0.001	0.001	0.000	0.000	0.000	0.000
178	D	262	LYS	1	0.903	0.951	46.958	0.037	0.037	0.000	0.000	0.000	0.000
179	D	263	ALA	0	-0.074	-0.031	42.887	0.002	0.002	0.000	0.000	0.000	0.000
180	D	264	GLY	0	0.004	0.005	44.655	-0.001	-0.001	0.000	0.000	0.000	0.000
181	D	265	ALA	0	-0.037	-0.002	44.021	-0.001	-0.001	0.000	0.000	0.000	0.000
182	D	266	ASP	-1	-0.790	-0.916	45.533	-0.050	-0.050	0.000	0.000	0.000	0.000
183	D	267	PRO	0	-0.040	-0.026	48.069	-0.002	-0.002	0.000	0.000	0.000	0.000
184	D	268	THR	0	-0.048	-0.025	50.228	0.001	0.001	0.000	0.000	0.000	0.000
185	D	269	ALA	0	-0.029	0.007	46.669	0.000	0.000	0.000	0.000	0.000	0.000
186	D	270	ARG	1	0.909	0.948	48.774	0.053	0.053	0.000	0.000	0.000	0.000
187	D	271	MET	0	-0.016	0.005	46.323	-0.001	-0.001	0.000	0.000	0.000	0.000
188	D	272	TYR	0	0.000	-0.004	41.264	0.004	0.004	0.000	0.000	0.000	0.000
189	D	273	GLY	0	-0.040	-0.008	47.948	0.002	0.002	0.000	0.000	0.000	0.000
190	D	274	GLY	0	0.016	-0.006	50.700	0.002	0.002	0.000	0.000	0.000	0.000
191	D	275	ARG	1	0.935	0.974	51.162	0.058	0.058	0.000	0.000	0.000	0.000
192	D	276	THR	0	0.100	0.064	50.437	-0.003	-0.003	0.000	0.000	0.000	0.000
193	D	277	PRO	0	0.046	0.016	48.039	0.000	0.000	0.000	0.000	0.000	0.000
194	D	278	LEU	0	0.048	0.019	50.276	0.000	0.000	0.000	0.000	0.000	0.000
195	D	279	GLY	0	0.055	0.007	53.869	0.001	0.001	0.000	0.000	0.000	0.000
196	D	280	SER	0	-0.068	-0.042	49.163	0.000	0.000	0.000	0.000	0.000	0.000
197	D	281	ALA	0	-0.006	-0.031	52.083	0.000	0.000	0.000	0.000	0.000	0.000
198	D	282	LEU	0	-0.021	-0.003	53.096	0.001	0.001	0.000	0.000	0.000	0.000
199	D	283	LEU	0	-0.065	-0.015	54.280	0.001	0.001	0.000	0.000	0.000	0.000
200	D	284	ARG	1	0.841	0.946	48.018	0.059	0.059	0.000	0.000	0.000	0.000
201	D	285	PRO	0	0.011	0.014	52.524	0.002	0.002	0.000	0.000	0.000	0.000
202	D	286	ASN	0	0.042	0.011	51.133	0.004	0.004	0.000	0.000	0.000	0.000
203	D	287	PRO	0	0.050	0.017	54.438	-0.001	-0.001	0.000	0.000	0.000	0.000
204	D	288	ILE	0	-0.058	-0.032	52.710	0.001	0.001	0.000	0.000	0.000	0.000
205	D	289	LEU	0	0.039	0.039	49.100	0.001	0.001	0.000	0.000	0.000	0.000
206	D	290	ALA	0	0.081	0.036	52.624	0.000	0.000	0.000	0.000	0.000	0.000
207	D	291	ARG	1	0.891	0.962	55.552	0.034	0.034	0.000	0.000	0.000	0.000
208	D	292	LEU	0	0.012	0.010	50.203	0.001	0.001	0.000	0.000	0.000	0.000
209	D	293	LEU	0	0.063	0.034	50.155	0.001	0.001	0.000	0.000	0.000	0.000
210	D	294	ARG	1	0.869	0.954	53.645	0.038	0.038	0.000	0.000	0.000	0.000
211	D	295	ALA	0	-0.042	-0.034	55.916	0.001	0.001	0.000	0.000	0.000	0.000
212	D	296	HIS	0	-0.045	-0.021	51.516	0.001	0.001	0.000	0.000	0.000	0.000
213	D	297	GLY	0	-0.001	0.014	54.075	-0.001	-0.001	0.000	0.000	0.000	0.000
214	D	298	ALA	0	-0.022	-0.005	53.710	-0.001	-0.001	0.000	0.000	0.000	0.000
215	D	299	PRO	0	-0.015	-0.012	55.202	0.001	0.001	0.000	0.000	0.000	0.000
216	D	300	GLU	-1	-0.898	-0.966	57.214	-0.038	-0.038	0.000	0.000	0.000	0.000
217	D	301	PRO	0	-0.078	-0.027	56.779	-0.001	-0.001	0.000	0.000	0.000	0.000
218	D	302	GLU	-1	-0.883	-0.939	58.290	-0.043	-0.043	0.000	0.000	0.000	0.000
219	D	303	ASP	-1	-0.966	-0.962	60.266	-0.039	-0.039	0.000	0.000	0.000	0.000
220	D	304	GLY	0	-0.062	-0.037	59.339	-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)