FMO DATABASE

FMODB ID: 6G3RZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2375292.494813
FMO2-HF: Nuclear repulsion	2292484.11213
FMO2-HF: Total energy	-82808.382683
FMO2-MP2: Total energy	-83051.448523

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.
-8.251	-4.125	0.569	-1.858	-2.835	-0.01

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 : -0.019 / q_NPA : -0.017

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	0.060	0.013	2.754	-5.065	-2.328	0.482	-1.575	-1.644	-0.009
4	D	53	TYR	0	-0.061	-0.009	5.192	0.347	0.473	-0.001	-0.008	-0.117	0.000
5	D	54	VAL	0	0.012	-0.007	8.545	-0.135	-0.135	0.000	0.000	0.000	0.000
6	D	55	THR	0	-0.064	-0.007	11.098	0.087	0.087	0.000	0.000	0.000	0.000
7	D	56	GLU	-1	-0.964	-0.988	14.733	-0.246	-0.246	0.000	0.000	0.000	0.000
8	D	57	ASP	-1	-0.876	-0.931	17.260	-0.262	-0.262	0.000	0.000	0.000	0.000
9	D	58	GLY	0	0.057	0.032	13.727	-0.009	-0.009	0.000	0.000	0.000	0.000
10	D	59	ASP	-1	-0.871	-0.942	12.510	-0.457	-0.457	0.000	0.000	0.000	0.000
11	D	60	THR	0	0.010	-0.012	7.433	0.005	0.005	0.000	0.000	0.000	0.000
12	D	61	ALA	0	-0.007	-0.025	7.932	0.154	0.154	0.000	0.000	0.000	0.000
13	D	62	LEU	0	0.011	0.007	7.574	0.162	0.162	0.000	0.000	0.000	0.000
14	D	63	HIS	0	0.010	0.039	10.104	0.073	0.073	0.000	0.000	0.000	0.000
15	D	64	LEU	0	0.041	0.013	12.599	0.073	0.073	0.000	0.000	0.000	0.000
16	D	65	ALA	0	-0.005	0.012	12.576	0.060	0.060	0.000	0.000	0.000	0.000
17	D	66	VAL	0	-0.004	-0.006	14.408	0.038	0.038	0.000	0.000	0.000	0.000
18	D	67	ILE	0	-0.011	0.012	16.237	0.026	0.026	0.000	0.000	0.000	0.000
19	D	68	HIS	0	-0.107	-0.064	16.901	0.035	0.035	0.000	0.000	0.000	0.000
20	D	69	GLN	0	-0.076	-0.038	19.137	0.029	0.029	0.000	0.000	0.000	0.000
21	D	70	HIS	0	-0.004	0.002	16.741	0.028	0.028	0.000	0.000	0.000	0.000
22	D	71	GLU	-1	-0.771	-0.881	16.470	-0.030	-0.030	0.000	0.000	0.000	0.000
23	D	72	PRO	0	-0.008	-0.005	16.281	0.013	0.013	0.000	0.000	0.000	0.000
24	D	73	PHE	0	0.013	0.000	11.281	0.052	0.052	0.000	0.000	0.000	0.000
25	D	74	LEU	0	0.032	0.022	12.027	0.018	0.018	0.000	0.000	0.000	0.000
26	D	75	ASP	-1	-0.849	-0.922	11.671	0.058	0.058	0.000	0.000	0.000	0.000
27	D	76	PHE	0	-0.063	-0.024	9.607	0.071	0.071	0.000	0.000	0.000	0.000
28	D	77	LEU	0	0.002	0.003	7.662	0.097	0.097	0.000	0.000	0.000	0.000
29	D	78	LEU	0	0.009	0.003	7.117	0.038	0.038	0.000	0.000	0.000	0.000
30	D	79	GLY	0	-0.023	0.009	9.207	-0.020	-0.020	0.000	0.000	0.000	0.000
31	D	80	PHE	0	-0.113	-0.058	4.783	0.176	0.264	-0.001	-0.003	-0.083	0.000
32	D	81	SER	0	-0.040	-0.048	4.813	-0.215	-0.215	0.000	0.000	0.000	0.000
33	D	82	ALA	0	0.026	0.031	5.735	-0.222	-0.222	0.000	0.000	0.000	0.000
34	D	83	GLY	0	-0.005	0.004	8.399	0.044	0.044	0.000	0.000	0.000	0.000
35	D	84	HIS	0	-0.070	-0.036	3.966	-0.847	-0.583	0.000	-0.026	-0.238	0.000
36	D	85	GLU	-1	-0.884	-0.943	5.744	-1.075	-1.075	0.000	0.000	0.000	0.000
37	D	86	TYR	0	-0.043	-0.046	3.077	-0.892	0.002	0.090	-0.245	-0.738	-0.001
38	D	87	LEU	0	-0.024	-0.012	5.222	0.181	0.198	-0.001	-0.001	-0.015	0.000
39	D	88	ASP	-1	-0.818	-0.900	8.429	-0.444	-0.444	0.000	0.000	0.000	0.000
40	D	89	LEU	0	-0.042	-0.008	5.929	0.026	0.026	0.000	0.000	0.000	0.000
41	D	90	GLN	0	-0.064	-0.051	10.153	0.131	0.131	0.000	0.000	0.000	0.000
42	D	91	ASN	0	-0.016	-0.003	13.586	-0.029	-0.029	0.000	0.000	0.000	0.000
43	D	92	ASP	-1	-0.827	-0.931	14.781	-0.410	-0.410	0.000	0.000	0.000	0.000
44	D	93	LEU	0	-0.147	-0.065	18.032	0.044	0.044	0.000	0.000	0.000	0.000
45	D	94	GLY	0	0.068	0.006	17.640	0.034	0.034	0.000	0.000	0.000	0.000
46	D	95	GLN	0	-0.018	-0.003	17.317	0.001	0.001	0.000	0.000	0.000	0.000
47	D	96	THR	0	0.064	0.033	13.367	-0.037	-0.037	0.000	0.000	0.000	0.000
48	D	97	ALA	0	0.060	0.009	11.956	0.050	0.050	0.000	0.000	0.000	0.000
49	D	98	LEU	0	0.038	0.011	13.947	0.061	0.061	0.000	0.000	0.000	0.000
50	D	99	HIS	0	-0.024	0.012	16.476	0.017	0.017	0.000	0.000	0.000	0.000
51	D	100	LEU	0	-0.018	-0.001	15.288	0.031	0.031	0.000	0.000	0.000	0.000
52	D	101	ALA	0	0.053	0.031	17.825	0.027	0.027	0.000	0.000	0.000	0.000
53	D	102	ALA	0	-0.037	-0.027	19.599	0.024	0.024	0.000	0.000	0.000	0.000
54	D	103	ILE	0	-0.074	-0.030	21.428	0.017	0.017	0.000	0.000	0.000	0.000
55	D	104	LEU	0	-0.018	-0.006	20.300	0.014	0.014	0.000	0.000	0.000	0.000
56	D	105	GLY	0	-0.008	-0.002	24.057	0.014	0.014	0.000	0.000	0.000	0.000
57	D	106	GLU	-1	-0.876	-0.931	20.844	-0.084	-0.084	0.000	0.000	0.000	0.000
58	D	107	ALA	0	-0.006	-0.030	22.231	-0.008	-0.008	0.000	0.000	0.000	0.000
59	D	108	SER	0	0.008	0.002	21.275	0.001	0.001	0.000	0.000	0.000	0.000
60	D	109	THR	0	0.017	-0.010	17.388	0.004	0.004	0.000	0.000	0.000	0.000
61	D	110	VAL	0	-0.013	-0.014	17.670	-0.020	-0.020	0.000	0.000	0.000	0.000
62	D	111	GLU	-1	-0.933	-0.963	18.600	-0.061	-0.061	0.000	0.000	0.000	0.000
63	D	112	LYS	1	0.798	0.893	15.428	-0.016	-0.016	0.000	0.000	0.000	0.000
64	D	113	LEU	0	0.036	0.015	12.464	-0.012	-0.012	0.000	0.000	0.000	0.000
65	D	114	TYR	0	-0.001	-0.011	14.252	-0.036	-0.036	0.000	0.000	0.000	0.000
66	D	115	ALA	0	-0.009	-0.016	16.491	-0.011	-0.011	0.000	0.000	0.000	0.000
67	D	116	ALA	0	-0.055	-0.037	11.330	0.011	0.011	0.000	0.000	0.000	0.000
68	D	117	GLY	0	-0.011	-0.017	11.741	-0.034	-0.034	0.000	0.000	0.000	0.000
69	D	118	ALA	0	-0.039	0.000	12.322	-0.049	-0.049	0.000	0.000	0.000	0.000
70	D	119	GLY	0	0.019	-0.003	13.288	0.059	0.059	0.000	0.000	0.000	0.000
71	D	120	VAL	0	-0.039	-0.030	15.297	0.003	0.003	0.000	0.000	0.000	0.000
72	D	121	LEU	0	-0.023	-0.022	18.645	0.019	0.019	0.000	0.000	0.000	0.000
73	D	122	VAL	0	0.001	0.021	14.690	0.010	0.010	0.000	0.000	0.000	0.000
74	D	123	ALA	0	-0.025	-0.016	18.137	0.026	0.026	0.000	0.000	0.000	0.000
75	D	124	GLU	-1	-0.784	-0.875	19.709	-0.243	-0.243	0.000	0.000	0.000	0.000
76	D	125	ARG	1	0.833	0.898	20.783	0.242	0.242	0.000	0.000	0.000	0.000
77	D	126	GLY	0	-0.039	-0.023	23.252	0.011	0.011	0.000	0.000	0.000	0.000
78	D	127	GLY	0	0.042	-0.001	24.275	0.016	0.016	0.000	0.000	0.000	0.000
79	D	128	HIS	0	-0.075	-0.021	24.331	0.014	0.014	0.000	0.000	0.000	0.000
80	D	129	THR	0	0.083	0.031	21.537	-0.018	-0.018	0.000	0.000	0.000	0.000
81	D	130	ALA	0	0.056	0.005	19.581	0.012	0.012	0.000	0.000	0.000	0.000
82	D	131	LEU	0	0.039	0.019	21.655	0.018	0.018	0.000	0.000	0.000	0.000
83	D	132	HIS	0	-0.008	0.012	24.973	0.005	0.005	0.000	0.000	0.000	0.000
84	D	133	LEU	0	-0.010	-0.006	21.902	0.012	0.012	0.000	0.000	0.000	0.000
85	D	134	ALA	0	0.056	0.035	25.465	0.012	0.012	0.000	0.000	0.000	0.000
86	D	135	CYS	0	-0.120	-0.056	26.978	0.014	0.014	0.000	0.000	0.000	0.000
87	D	136	ARG	1	0.890	0.959	27.220	0.155	0.155	0.000	0.000	0.000	0.000
88	D	137	VAL	0	-0.034	-0.016	27.143	0.007	0.007	0.000	0.000	0.000	0.000
89	D	138	ARG	1	0.842	0.938	30.403	0.075	0.075	0.000	0.000	0.000	0.000
90	D	139	ALA	0	0.074	0.063	27.147	0.007	0.007	0.000	0.000	0.000	0.000
91	D	140	HIS	0	-0.048	-0.078	28.482	-0.002	-0.002	0.000	0.000	0.000	0.000
92	D	141	THR	0	0.023	0.001	28.401	-0.004	-0.004	0.000	0.000	0.000	0.000
93	D	142	CYS	0	0.015	0.038	24.282	-0.001	-0.001	0.000	0.000	0.000	0.000
94	D	143	ALA	0	0.036	0.014	24.995	-0.007	-0.007	0.000	0.000	0.000	0.000
95	D	144	CYS	0	-0.045	-0.021	27.102	0.000	0.000	0.000	0.000	0.000	0.000
96	D	145	VAL	0	0.000	0.019	22.200	0.001	0.001	0.000	0.000	0.000	0.000
97	D	146	LEU	0	0.011	0.000	20.347	-0.003	-0.003	0.000	0.000	0.000	0.000
98	D	147	LEU	0	-0.068	-0.015	23.812	-0.005	-0.005	0.000	0.000	0.000	0.000
99	D	148	GLN	0	-0.040	-0.029	25.344	0.018	0.018	0.000	0.000	0.000	0.000
100	D	149	PRO	0	-0.036	-0.018	24.446	-0.012	-0.012	0.000	0.000	0.000	0.000
101	D	150	ARG	1	0.894	0.966	16.187	0.224	0.224	0.000	0.000	0.000	0.000
102	D	151	PRO	0	0.001	0.009	19.589	0.010	0.010	0.000	0.000	0.000	0.000
103	D	152	SER	0	-0.003	-0.006	19.754	-0.010	-0.010	0.000	0.000	0.000	0.000
104	D	153	HIS	0	-0.114	-0.066	16.420	-0.012	-0.012	0.000	0.000	0.000	0.000
105	D	154	PRO	0	0.062	0.038	13.246	-0.003	-0.003	0.000	0.000	0.000	0.000
106	D	155	ARG	1	0.914	0.956	15.094	-0.063	-0.063	0.000	0.000	0.000	0.000
107	D	156	ASP	-1	-0.767	-0.862	15.351	0.167	0.167	0.000	0.000	0.000	0.000
108	D	157	ALA	0	-0.106	-0.058	17.127	-0.011	-0.011	0.000	0.000	0.000	0.000
109	D	193	ASP	-1	-0.952	-0.986	21.019	-0.201	-0.201	0.000	0.000	0.000	0.000
110	D	194	GLU	-1	-0.949	-0.948	21.605	-0.139	-0.139	0.000	0.000	0.000	0.000
111	D	195	ASP	-1	-0.886	-0.962	22.704	-0.100	-0.100	0.000	0.000	0.000	0.000
112	D	196	TRP	0	0.024	0.005	23.679	-0.008	-0.008	0.000	0.000	0.000	0.000
113	D	197	ARG	1	0.920	0.946	24.649	0.081	0.081	0.000	0.000	0.000	0.000
114	D	198	LEU	0	-0.023	-0.001	24.236	0.003	0.003	0.000	0.000	0.000	0.000
115	D	199	GLN	0	-0.036	-0.042	23.176	-0.010	-0.010	0.000	0.000	0.000	0.000
116	D	200	LEU	0	-0.069	-0.035	25.784	0.000	0.000	0.000	0.000	0.000	0.000
117	D	201	GLU	-1	-0.820	-0.915	29.224	-0.099	-0.099	0.000	0.000	0.000	0.000
118	D	202	ALA	0	0.011	0.030	25.578	-0.003	-0.003	0.000	0.000	0.000	0.000
119	D	203	GLU	-1	-0.965	-1.005	27.571	-0.130	-0.130	0.000	0.000	0.000	0.000
120	D	204	ASN	0	-0.016	-0.007	27.342	-0.006	-0.006	0.000	0.000	0.000	0.000
121	D	205	TYR	0	0.003	-0.010	23.228	0.007	0.007	0.000	0.000	0.000	0.000
122	D	206	ASP	-1	-0.949	-0.952	29.786	-0.135	-0.135	0.000	0.000	0.000	0.000
123	D	207	GLY	0	-0.037	-0.027	31.965	0.010	0.010	0.000	0.000	0.000	0.000
124	D	208	HIS	0	-0.059	-0.038	32.234	0.008	0.008	0.000	0.000	0.000	0.000
125	D	209	THR	0	0.080	0.050	30.659	-0.008	-0.008	0.000	0.000	0.000	0.000
126	D	210	PRO	0	0.038	0.004	28.097	0.006	0.006	0.000	0.000	0.000	0.000
127	D	211	LEU	0	0.020	0.011	30.808	0.006	0.006	0.000	0.000	0.000	0.000
128	D	212	HIS	0	0.010	0.006	34.449	0.002	0.002	0.000	0.000	0.000	0.000
129	D	213	VAL	0	0.025	0.030	30.652	0.005	0.005	0.000	0.000	0.000	0.000
130	D	214	ALA	0	0.049	0.030	33.634	0.005	0.005	0.000	0.000	0.000	0.000
131	D	215	VAL	0	-0.044	-0.023	34.943	0.007	0.007	0.000	0.000	0.000	0.000
132	D	216	ILE	0	-0.021	0.006	36.409	0.005	0.005	0.000	0.000	0.000	0.000
133	D	217	HIS	0	-0.072	-0.047	33.521	0.002	0.002	0.000	0.000	0.000	0.000
134	D	218	LYS	1	0.847	0.923	37.428	0.063	0.063	0.000	0.000	0.000	0.000
135	D	219	ASP	-1	-0.783	-0.889	34.729	-0.067	-0.067	0.000	0.000	0.000	0.000
136	D	220	ALA	0	-0.008	-0.016	37.618	-0.001	-0.001	0.000	0.000	0.000	0.000
137	D	221	GLU	-1	-0.811	-0.881	36.186	-0.051	-0.051	0.000	0.000	0.000	0.000
138	D	222	MET	0	0.014	0.017	30.083	0.000	0.000	0.000	0.000	0.000	0.000
139	D	223	VAL	0	-0.014	-0.007	34.628	-0.002	-0.002	0.000	0.000	0.000	0.000
140	D	224	ARG	1	0.783	0.868	37.141	0.049	0.049	0.000	0.000	0.000	0.000
141	D	225	LEU	0	0.037	0.025	31.336	0.001	0.001	0.000	0.000	0.000	0.000
142	D	226	LEU	0	0.024	0.012	30.538	-0.002	-0.002	0.000	0.000	0.000	0.000
143	D	227	ARG	1	0.823	0.875	33.931	0.053	0.053	0.000	0.000	0.000	0.000
144	D	228	ASP	-1	-0.852	-0.887	36.037	-0.054	-0.054	0.000	0.000	0.000	0.000
145	D	229	ALA	0	-0.019	0.001	31.293	0.001	0.001	0.000	0.000	0.000	0.000
146	D	230	GLY	0	-0.036	-0.023	32.974	-0.003	-0.003	0.000	0.000	0.000	0.000
147	D	231	ALA	0	-0.026	-0.004	33.592	-0.003	-0.003	0.000	0.000	0.000	0.000
148	D	232	ASP	-1	-0.798	-0.903	34.774	-0.077	-0.077	0.000	0.000	0.000	0.000
149	D	233	LEU	0	-0.028	-0.036	37.244	-0.001	-0.001	0.000	0.000	0.000	0.000
150	D	234	ASN	0	-0.039	-0.027	40.000	0.005	0.005	0.000	0.000	0.000	0.000
151	D	235	LYS	1	0.830	0.921	35.013	0.102	0.102	0.000	0.000	0.000	0.000
152	D	236	PRO	0	0.001	-0.006	38.975	0.000	0.000	0.000	0.000	0.000	0.000
153	D	237	GLU	-1	-0.676	-0.785	37.382	-0.094	-0.094	0.000	0.000	0.000	0.000
154	D	238	PRO	0	0.056	0.020	35.714	0.006	0.006	0.000	0.000	0.000	0.000
155	D	239	THR	0	-0.085	-0.060	38.498	0.004	0.004	0.000	0.000	0.000	0.000
156	D	240	CYS	0	-0.097	-0.069	40.793	0.004	0.004	0.000	0.000	0.000	0.000
157	D	241	GLY	0	0.062	0.034	42.256	0.005	0.005	0.000	0.000	0.000	0.000
158	D	242	ARG	1	0.757	0.872	41.122	0.085	0.085	0.000	0.000	0.000	0.000
159	D	243	THR	0	0.087	0.031	41.254	-0.003	-0.003	0.000	0.000	0.000	0.000
160	D	244	PRO	0	0.085	0.028	38.946	0.001	0.001	0.000	0.000	0.000	0.000
161	D	245	LEU	0	0.002	0.005	41.216	0.002	0.002	0.000	0.000	0.000	0.000
162	D	246	HIS	0	-0.048	-0.001	44.434	0.001	0.001	0.000	0.000	0.000	0.000
163	D	247	LEU	0	0.030	0.022	38.775	0.002	0.002	0.000	0.000	0.000	0.000
164	D	248	ALA	0	0.031	0.018	42.790	0.001	0.001	0.000	0.000	0.000	0.000
165	D	249	VAL	0	-0.048	-0.017	44.099	0.003	0.003	0.000	0.000	0.000	0.000
166	D	250	GLU	-1	-0.836	-0.887	44.287	-0.065	-0.065	0.000	0.000	0.000	0.000
167	D	251	ALA	0	0.002	0.001	42.564	0.001	0.001	0.000	0.000	0.000	0.000
168	D	252	GLN	0	-0.056	-0.056	44.501	0.005	0.005	0.000	0.000	0.000	0.000
169	D	253	ALA	0	0.005	0.011	43.947	0.003	0.003	0.000	0.000	0.000	0.000
170	D	254	ALA	0	0.026	-0.004	45.855	-0.001	-0.001	0.000	0.000	0.000	0.000
171	D	255	SER	0	0.016	0.006	45.240	0.000	0.000	0.000	0.000	0.000	0.000
172	D	256	VAL	0	0.036	0.023	41.085	0.000	0.000	0.000	0.000	0.000	0.000
173	D	257	LEU	0	0.014	0.007	43.774	-0.001	-0.001	0.000	0.000	0.000	0.000
174	D	258	GLU	-1	-0.837	-0.919	46.339	-0.038	-0.038	0.000	0.000	0.000	0.000
175	D	259	LEU	0	-0.077	-0.020	41.474	0.001	0.001	0.000	0.000	0.000	0.000
176	D	260	LEU	0	0.020	0.007	40.446	0.000	0.000	0.000	0.000	0.000	0.000
177	D	261	LEU	0	0.009	0.000	44.061	0.000	0.000	0.000	0.000	0.000	0.000
178	D	262	LYS	1	0.797	0.889	47.212	0.040	0.040	0.000	0.000	0.000	0.000
179	D	263	ALA	0	-0.067	-0.029	42.798	0.001	0.001	0.000	0.000	0.000	0.000
180	D	264	GLY	0	0.001	0.004	44.602	-0.001	-0.001	0.000	0.000	0.000	0.000
181	D	265	ALA	0	-0.043	-0.008	43.962	-0.001	-0.001	0.000	0.000	0.000	0.000
182	D	266	ASP	-1	-0.780	-0.908	45.516	-0.050	-0.050	0.000	0.000	0.000	0.000
183	D	267	PRO	0	-0.046	-0.027	48.062	-0.002	-0.002	0.000	0.000	0.000	0.000
184	D	268	THR	0	-0.047	-0.032	50.237	0.002	0.002	0.000	0.000	0.000	0.000
185	D	269	ALA	0	-0.023	0.009	46.697	0.000	0.000	0.000	0.000	0.000	0.000
186	D	270	ARG	1	0.804	0.863	48.805	0.050	0.050	0.000	0.000	0.000	0.000
187	D	271	MET	0	-0.029	0.000	46.405	-0.001	-0.001	0.000	0.000	0.000	0.000
188	D	272	TYR	0	-0.010	-0.018	41.273	0.004	0.004	0.000	0.000	0.000	0.000
189	D	273	GLY	0	-0.041	-0.007	48.040	0.002	0.002	0.000	0.000	0.000	0.000
190	D	274	GLY	0	0.025	0.004	50.788	0.002	0.002	0.000	0.000	0.000	0.000
191	D	275	ARG	1	0.925	0.968	51.262	0.054	0.054	0.000	0.000	0.000	0.000
192	D	276	THR	0	0.109	0.067	50.505	-0.003	-0.003	0.000	0.000	0.000	0.000
193	D	277	PRO	0	0.051	0.019	48.028	0.001	0.001	0.000	0.000	0.000	0.000
194	D	278	LEU	0	0.053	0.024	50.325	0.001	0.001	0.000	0.000	0.000	0.000
195	D	279	GLY	0	0.058	0.014	53.914	0.001	0.001	0.000	0.000	0.000	0.000
196	D	280	SER	0	-0.057	-0.031	49.212	0.000	0.000	0.000	0.000	0.000	0.000
197	D	281	ALA	0	0.001	-0.021	52.095	0.000	0.000	0.000	0.000	0.000	0.000
198	D	282	LEU	0	-0.034	-0.006	53.160	0.001	0.001	0.000	0.000	0.000	0.000
199	D	283	LEU	0	-0.066	-0.014	54.395	0.001	0.001	0.000	0.000	0.000	0.000
200	D	284	ARG	1	0.746	0.867	47.991	0.056	0.056	0.000	0.000	0.000	0.000
201	D	285	PRO	0	0.016	0.009	52.674	0.002	0.002	0.000	0.000	0.000	0.000
202	D	286	ASN	0	0.007	0.001	50.918	0.004	0.004	0.000	0.000	0.000	0.000
203	D	287	PRO	0	0.060	0.017	54.500	-0.001	-0.001	0.000	0.000	0.000	0.000
204	D	288	ILE	0	-0.050	-0.025	52.835	0.000	0.000	0.000	0.000	0.000	0.000
205	D	289	LEU	0	0.028	0.026	49.211	0.000	0.000	0.000	0.000	0.000	0.000
206	D	290	ALA	0	0.068	0.037	52.659	0.000	0.000	0.000	0.000	0.000	0.000
207	D	291	ARG	1	0.906	0.958	55.588	0.033	0.033	0.000	0.000	0.000	0.000
208	D	292	LEU	0	0.007	0.007	50.253	0.001	0.001	0.000	0.000	0.000	0.000
209	D	293	LEU	0	0.063	0.030	50.127	0.000	0.000	0.000	0.000	0.000	0.000
210	D	294	ARG	1	0.773	0.850	53.657	0.037	0.037	0.000	0.000	0.000	0.000
211	D	295	ALA	0	-0.051	-0.038	55.943	0.001	0.001	0.000	0.000	0.000	0.000
212	D	296	HIS	0	-0.047	-0.022	52.050	0.001	0.001	0.000	0.000	0.000	0.000
213	D	297	GLY	0	0.003	0.015	54.056	-0.001	-0.001	0.000	0.000	0.000	0.000
214	D	298	ALA	0	-0.019	-0.001	53.683	-0.001	-0.001	0.000	0.000	0.000	0.000
215	D	299	PRO	0	-0.013	-0.010	55.163	0.002	0.002	0.000	0.000	0.000	0.000
216	D	300	GLU	-1	-0.795	-0.860	57.243	-0.037	-0.037	0.000	0.000	0.000	0.000
217	D	301	PRO	0	-0.050	-0.023	56.886	-0.001	-0.001	0.000	0.000	0.000	0.000
218	D	302	GLU	-1	-0.822	-0.885	57.737	-0.043	-0.043	0.000	0.000	0.000	0.000
219	D	303	ASP	-1	-0.949	-0.959	60.343	-0.037	-0.037	0.000	0.000	0.000	0.000
220	D	304	GLY	0	-0.053	-0.025	59.435	-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)