FMO DATABASE

FMODB ID: QY3YY

Calculation Name: 2VU8-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VU8

Chain ID: E

ChEMBL ID:

UniProt ID: P35049

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2322294.637988
FMO2-HF: Nuclear repulsion	2243561.334673
FMO2-HF: Total energy	-78733.303315
FMO2-MP2: Total energy	-78961.008356

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(E:16:ILE)

Summations of interaction energy for fragment #1(E:16:ILE)

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.
-19.723	-3.863	27.209	-13.987	-29.08	-0.084

Interaction energy analysis for fragmet #1(E:16:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : 0.018

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	E	18	GLY	0	0.040	0.005	3.525	-1.778	1.678	0.038	-1.651	-1.843	0.009
4	E	19	GLY	0	-0.055	-0.020	2.473	-0.307	0.274	1.319	-0.802	-1.097	0.003
5	E	20	THR	0	-0.026	-0.019	3.258	-0.274	-0.902	-0.004	0.834	-0.202	0.000
6	E	21	SER	0	0.001	-0.009	4.897	0.222	0.294	-0.001	-0.002	-0.069	0.000
7	E	22	ALA	0	-0.001	0.002	6.156	0.056	0.056	0.000	0.000	0.000	0.000
8	E	23	SER	0	0.021	0.009	7.902	-0.115	-0.115	0.000	0.000	0.000	0.000
9	E	24	ALA	0	-0.001	-0.011	11.544	0.043	0.043	0.000	0.000	0.000	0.000
10	E	25	GLY	0	0.036	0.011	13.596	-0.014	-0.014	0.000	0.000	0.000	0.000
11	E	26	ASP	-1	-0.868	-0.933	10.071	0.542	0.542	0.000	0.000	0.000	0.000
12	E	27	PHE	0	0.001	0.002	7.188	0.072	0.072	0.000	0.000	0.000	0.000
13	E	28	PRO	0	-0.008	0.000	11.482	-0.008	-0.008	0.000	0.000	0.000	0.000
14	E	29	PHE	0	0.045	0.022	10.555	-0.032	-0.032	0.000	0.000	0.000	0.000
15	E	30	ILE	0	-0.035	0.011	6.422	-0.001	-0.001	0.000	0.000	0.000	0.000
16	E	31	VAL	0	-0.021	-0.007	10.834	-0.071	-0.071	0.000	0.000	0.000	0.000
17	E	32	SER	0	-0.007	-0.005	10.102	0.067	0.067	0.000	0.000	0.000	0.000
18	E	33	ILE	0	-0.017	-0.015	11.196	-0.050	-0.050	0.000	0.000	0.000	0.000
19	E	34	SER	0	0.014	0.009	12.812	0.004	0.004	0.000	0.000	0.000	0.000
20	E	35	ARG	1	0.950	0.976	15.042	0.010	0.010	0.000	0.000	0.000	0.000
21	E	37	ASN	0	-0.043	-0.031	17.658	-0.014	-0.014	0.000	0.000	0.000	0.000
22	E	38	GLY	0	0.012	0.016	19.089	-0.015	-0.015	0.000	0.000	0.000	0.000
23	E	39	GLY	0	-0.005	0.009	15.542	-0.026	-0.026	0.000	0.000	0.000	0.000
24	E	40	PRO	0	-0.029	-0.025	10.102	0.059	0.059	0.000	0.000	0.000	0.000
25	E	41	TRP	0	-0.031	-0.036	11.197	-0.063	-0.063	0.000	0.000	0.000	0.000
26	E	42	CYS	0	-0.071	0.008	9.624	0.000	0.000	0.000	0.000	0.000	0.000
27	E	43	GLY	0	0.044	0.024	7.961	-0.038	-0.038	0.000	0.000	0.000	0.000
28	E	44	GLY	0	0.033	-0.001	8.989	-0.054	-0.054	0.000	0.000	0.000	0.000
29	E	45	SER	0	0.003	-0.002	10.324	0.072	0.072	0.000	0.000	0.000	0.000
30	E	46	LEU	0	-0.027	0.002	12.653	-0.039	-0.039	0.000	0.000	0.000	0.000
31	E	47	LEU	0	0.003	-0.009	16.051	0.011	0.011	0.000	0.000	0.000	0.000
32	E	48	ASN	0	0.018	-0.003	18.548	-0.018	-0.018	0.000	0.000	0.000	0.000
33	E	49	ALA	0	0.055	0.030	21.011	0.005	0.005	0.000	0.000	0.000	0.000
34	E	50	ASN	0	-0.001	0.022	23.013	-0.001	-0.001	0.000	0.000	0.000	0.000
35	E	51	THR	0	0.031	0.018	19.674	-0.011	-0.011	0.000	0.000	0.000	0.000
36	E	52	VAL	0	0.033	0.021	14.429	0.018	0.018	0.000	0.000	0.000	0.000
37	E	53	LEU	0	-0.029	0.002	14.556	-0.029	-0.029	0.000	0.000	0.000	0.000
38	E	54	THR	0	0.018	-0.006	11.826	0.047	0.047	0.000	0.000	0.000	0.000
39	E	55	ALA	0	0.057	0.036	11.976	-0.023	-0.023	0.000	0.000	0.000	0.000
40	E	56	ALA	0	-0.027	-0.013	13.829	-0.031	-0.031	0.000	0.000	0.000	0.000
41	E	57	HIS	0	-0.007	0.023	12.169	0.002	0.002	0.000	0.000	0.000	0.000
42	E	59	VAL	0	0.009	-0.008	15.311	-0.028	-0.028	0.000	0.000	0.000	0.000
43	E	59	SER	0	-0.027	-0.008	18.765	-0.024	-0.024	0.000	0.000	0.000	0.000
44	E	59	GLY	0	0.016	0.014	21.342	-0.007	-0.007	0.000	0.000	0.000	0.000
45	E	59	TYR	0	-0.048	-0.010	17.640	-0.030	-0.030	0.000	0.000	0.000	0.000
46	E	59	ALA	0	0.021	0.006	23.124	0.007	0.007	0.000	0.000	0.000	0.000
47	E	60	GLN	0	0.047	-0.001	22.793	0.007	0.007	0.000	0.000	0.000	0.000
48	E	61	SER	0	-0.013	-0.016	23.038	0.007	0.007	0.000	0.000	0.000	0.000
49	E	62	GLY	0	0.021	0.026	22.073	-0.005	-0.005	0.000	0.000	0.000	0.000
50	E	63	PHE	0	-0.036	-0.012	17.012	-0.007	-0.007	0.000	0.000	0.000	0.000
51	E	64	GLN	0	-0.035	-0.015	18.223	-0.003	-0.003	0.000	0.000	0.000	0.000
52	E	65	ILE	0	-0.017	-0.005	15.018	0.016	0.016	0.000	0.000	0.000	0.000
53	E	65	ARG	1	0.910	0.930	14.276	-0.112	-0.112	0.000	0.000	0.000	0.000
54	E	66	ALA	0	0.050	0.032	14.153	0.051	0.051	0.000	0.000	0.000	0.000
55	E	69	GLY	0	0.037	0.005	15.144	-0.034	-0.034	0.000	0.000	0.000	0.000
56	E	70	SER	0	-0.020	-0.019	13.904	-0.026	-0.026	0.000	0.000	0.000	0.000
57	E	71	LEU	0	0.036	0.017	9.766	0.038	0.038	0.000	0.000	0.000	0.000
58	E	72	SER	0	0.029	0.028	9.904	-0.017	-0.017	0.000	0.000	0.000	0.000
59	E	73	ARG	1	0.923	0.959	9.139	0.334	0.334	0.000	0.000	0.000	0.000
60	E	74	THR	0	-0.069	-0.042	11.948	-0.009	-0.009	0.000	0.000	0.000	0.000
61	E	75	SER	0	-0.026	-0.009	15.425	0.004	0.004	0.000	0.000	0.000	0.000
62	E	76	GLY	0	0.063	0.028	16.267	0.018	0.018	0.000	0.000	0.000	0.000
63	E	80	GLY	0	0.002	0.020	17.721	0.006	0.006	0.000	0.000	0.000	0.000
64	E	81	ILE	0	-0.003	-0.001	18.595	-0.019	-0.019	0.000	0.000	0.000	0.000
65	E	82	THR	0	-0.013	-0.011	18.413	0.017	0.017	0.000	0.000	0.000	0.000
66	E	83	SER	0	0.029	0.009	19.900	-0.006	-0.006	0.000	0.000	0.000	0.000
67	E	84	SER	0	0.010	0.027	20.432	0.009	0.009	0.000	0.000	0.000	0.000
68	E	85	LEU	0	0.019	0.004	19.285	0.011	0.011	0.000	0.000	0.000	0.000
69	E	86	SER	0	-0.007	0.009	23.254	-0.013	-0.013	0.000	0.000	0.000	0.000
70	E	87	SER	0	-0.028	-0.019	24.797	-0.007	-0.007	0.000	0.000	0.000	0.000
71	E	88	VAL	0	0.059	0.023	21.092	0.014	0.014	0.000	0.000	0.000	0.000
72	E	89	ARG	1	0.905	0.968	22.386	-0.116	-0.116	0.000	0.000	0.000	0.000
73	E	90	VAL	0	0.046	0.016	20.903	0.020	0.020	0.000	0.000	0.000	0.000
74	E	91	HIS	0	0.032	0.025	20.902	-0.019	-0.019	0.000	0.000	0.000	0.000
75	E	92	PRO	0	-0.015	-0.023	22.807	-0.008	-0.008	0.000	0.000	0.000	0.000
76	E	93	SER	0	-0.006	-0.003	25.066	-0.010	-0.010	0.000	0.000	0.000	0.000
77	E	94	TYR	0	-0.004	0.011	18.507	-0.003	-0.003	0.000	0.000	0.000	0.000
78	E	95	SER	0	0.000	0.000	22.262	-0.018	-0.018	0.000	0.000	0.000	0.000
79	E	96	GLY	0	0.016	0.017	21.932	0.008	0.008	0.000	0.000	0.000	0.000
80	E	99	ASN	0	0.042	0.010	16.729	0.010	0.010	0.000	0.000	0.000	0.000
81	E	100	ASN	0	0.056	0.053	17.526	0.051	0.051	0.000	0.000	0.000	0.000
82	E	101	ASN	0	-0.035	-0.034	19.762	0.002	0.002	0.000	0.000	0.000	0.000
83	E	102	ASP	-1	-0.736	-0.840	14.699	0.257	0.257	0.000	0.000	0.000	0.000
84	E	103	LEU	0	-0.009	-0.013	14.313	0.044	0.044	0.000	0.000	0.000	0.000
85	E	104	ALA	0	0.008	-0.004	16.595	-0.039	-0.039	0.000	0.000	0.000	0.000
86	E	105	ILE	0	-0.037	-0.006	17.329	0.030	0.030	0.000	0.000	0.000	0.000
87	E	106	LEU	0	0.001	-0.002	16.184	-0.024	-0.024	0.000	0.000	0.000	0.000
88	E	107	LYS	1	0.884	0.954	20.257	-0.135	-0.135	0.000	0.000	0.000	0.000
89	E	108	LEU	0	-0.019	-0.015	18.936	-0.007	-0.007	0.000	0.000	0.000	0.000
90	E	109	SER	0	-0.024	-0.020	23.071	-0.004	-0.004	0.000	0.000	0.000	0.000
91	E	110	THR	0	-0.044	-0.015	24.138	-0.011	-0.011	0.000	0.000	0.000	0.000
92	E	111	SER	0	-0.014	-0.014	23.666	0.012	0.012	0.000	0.000	0.000	0.000
93	E	112	ILE	0	0.000	-0.007	19.385	-0.008	-0.008	0.000	0.000	0.000	0.000
94	E	113	PRO	0	0.022	0.019	22.496	0.014	0.014	0.000	0.000	0.000	0.000
95	E	114	SER	0	-0.013	0.003	21.800	0.005	0.005	0.000	0.000	0.000	0.000
96	E	115	GLY	0	0.046	0.014	22.070	-0.015	-0.015	0.000	0.000	0.000	0.000
97	E	116	GLY	0	-0.014	-0.009	22.002	0.002	0.002	0.000	0.000	0.000	0.000
98	E	117	ASN	0	-0.024	-0.026	16.918	0.021	0.021	0.000	0.000	0.000	0.000
99	E	118	ILE	0	-0.008	0.033	16.742	0.031	0.031	0.000	0.000	0.000	0.000
100	E	119	GLY	0	0.015	0.000	17.259	-0.024	-0.024	0.000	0.000	0.000	0.000
101	E	120	TYR	0	-0.067	-0.044	17.202	0.013	0.013	0.000	0.000	0.000	0.000
102	E	121	ALA	0	0.005	0.005	14.556	0.003	0.003	0.000	0.000	0.000	0.000
103	E	122	ARG	1	0.963	0.984	16.417	-0.292	-0.292	0.000	0.000	0.000	0.000
104	E	123	LEU	0	-0.014	-0.007	16.518	0.037	0.037	0.000	0.000	0.000	0.000
105	E	124	ALA	0	0.026	0.014	16.680	-0.023	-0.023	0.000	0.000	0.000	0.000
106	E	125	ALA	0	0.015	0.005	18.526	-0.017	-0.017	0.000	0.000	0.000	0.000
107	E	126	SER	0	0.017	0.009	21.814	0.012	0.012	0.000	0.000	0.000	0.000
108	E	127	GLY	0	0.004	0.005	23.030	-0.011	-0.011	0.000	0.000	0.000	0.000
109	E	128	SER	0	-0.087	-0.053	20.364	0.003	0.003	0.000	0.000	0.000	0.000
110	E	129	ASP	-1	-0.797	-0.917	19.312	0.236	0.236	0.000	0.000	0.000	0.000
111	E	130	PRO	0	-0.028	-0.004	15.010	-0.012	-0.012	0.000	0.000	0.000	0.000
112	E	131	VAL	0	0.061	0.038	17.320	-0.015	-0.015	0.000	0.000	0.000	0.000
113	E	132	ALA	0	0.000	-0.012	17.575	0.023	0.023	0.000	0.000	0.000	0.000
114	E	133	GLY	0	-0.016	-0.003	16.830	-0.018	-0.018	0.000	0.000	0.000	0.000
115	E	134	SER	0	-0.059	-0.014	16.070	0.019	0.019	0.000	0.000	0.000	0.000
116	E	135	SER	0	0.032	-0.009	12.648	0.039	0.039	0.000	0.000	0.000	0.000
117	E	136	ALA	0	0.022	0.015	9.892	-0.030	-0.030	0.000	0.000	0.000	0.000
118	E	137	THR	0	-0.013	0.012	6.294	0.028	0.028	0.000	0.000	0.000	0.000
119	E	138	VAL	0	-0.008	0.017	2.280	-0.965	-0.570	1.351	-0.328	-1.418	0.003
120	E	139	ALA	0	0.012	-0.003	2.777	-0.754	0.566	0.814	-0.702	-1.432	-0.003
121	E	140	GLY	0	0.004	-0.004	2.640	-1.159	-0.636	1.047	0.061	-1.631	-0.005
122	E	141	TRP	0	-0.070	-0.046	3.056	-0.794	0.171	0.304	-0.332	-0.936	-0.004
123	E	142	GLY	0	0.040	0.027	3.239	-1.855	-1.123	0.082	-0.294	-0.520	0.002
124	E	143	ALA	0	-0.030	-0.017	2.683	-4.931	-3.521	0.763	-0.992	-1.181	-0.010
125	E	144	THR	0	0.015	-0.012	1.941	-4.965	-8.462	9.623	-3.161	-2.965	-0.022
126	E	145	SER	0	-0.040	-0.032	4.187	1.157	1.299	0.000	-0.026	-0.116	0.000
127	E	146	GLU	-1	-0.740	-0.862	6.205	-0.767	-0.767	0.000	0.000	0.000	0.000
128	E	147	GLY	0	0.009	0.009	7.995	0.157	0.157	0.000	0.000	0.000	0.000
129	E	148	GLY	0	-0.032	-0.002	7.832	0.163	0.163	0.000	0.000	0.000	0.000
130	E	149	SER	0	0.004	-0.007	8.622	-0.073	-0.073	0.000	0.000	0.000	0.000
131	E	150	SER	0	-0.027	0.000	6.492	-0.114	-0.114	0.000	0.000	0.000	0.000
132	E	151	THR	0	0.031	0.003	6.730	-0.165	-0.165	0.000	0.000	0.000	0.000
133	E	152	PRO	0	0.032	0.038	4.057	0.388	0.515	-0.001	-0.009	-0.117	0.000
134	E	153	VAL	0	0.009	0.011	7.234	0.221	0.221	0.000	0.000	0.000	0.000
135	E	154	ASN	0	-0.001	-0.018	9.436	0.160	0.160	0.000	0.000	0.000	0.000
136	E	155	LEU	0	-0.026	0.013	5.089	-0.184	-0.184	0.000	0.000	0.000	0.000
137	E	156	LEU	0	0.000	0.007	2.431	-1.594	-0.602	1.810	-0.738	-2.065	0.001
138	E	157	LYS	1	0.923	0.959	2.726	-2.656	-0.601	1.249	-0.989	-2.315	-0.013
139	E	158	VAL	0	0.026	0.021	2.448	-1.709	-0.494	1.879	-0.385	-2.709	-0.001
140	E	159	THR	0	-0.014	-0.010	3.942	-0.236	-0.062	0.006	-0.005	-0.175	0.000
141	E	160	VAL	0	-0.034	-0.023	6.380	-0.157	-0.157	0.000	0.000	0.000	0.000
142	E	161	PRO	0	0.027	0.014	8.945	0.016	0.016	0.000	0.000	0.000	0.000
143	E	162	ILE	0	0.001	0.010	11.970	0.018	0.018	0.000	0.000	0.000	0.000
144	E	163	VAL	0	-0.015	0.000	13.723	-0.053	-0.053	0.000	0.000	0.000	0.000
145	E	164	SER	0	0.017	-0.002	15.777	0.004	0.004	0.000	0.000	0.000	0.000
146	E	165	ARG	1	0.857	0.895	19.038	-0.212	-0.212	0.000	0.000	0.000	0.000
147	E	166	ALA	0	-0.012	-0.008	19.994	-0.012	-0.012	0.000	0.000	0.000	0.000
148	E	167	THR	0	0.010	0.006	18.431	-0.016	-0.016	0.000	0.000	0.000	0.000
149	E	168	CYS	0	0.017	0.020	12.405	0.007	0.007	0.000	0.000	0.000	0.000
150	E	169	ARG	1	0.864	0.928	18.325	-0.126	-0.126	0.000	0.000	0.000	0.000
151	E	170	ALA	0	-0.017	0.009	21.520	-0.013	-0.013	0.000	0.000	0.000	0.000
152	E	171	GLN	0	0.008	0.032	16.227	0.005	0.005	0.000	0.000	0.000	0.000
153	E	172	TYR	0	-0.021	-0.079	13.011	-0.039	-0.039	0.000	0.000	0.000	0.000
154	E	173	GLY	0	0.039	0.032	19.916	-0.010	-0.010	0.000	0.000	0.000	0.000
155	E	173	THR	0	-0.016	-0.041	22.301	0.015	0.015	0.000	0.000	0.000	0.000
156	E	174	SER	0	-0.020	-0.019	23.842	0.010	0.010	0.000	0.000	0.000	0.000
157	E	175	ALA	0	0.010	0.028	19.813	0.005	0.005	0.000	0.000	0.000	0.000
158	E	176	ILE	0	-0.006	0.010	16.791	0.020	0.020	0.000	0.000	0.000	0.000
159	E	177	THR	0	0.016	-0.049	19.801	-0.007	-0.007	0.000	0.000	0.000	0.000
160	E	178	ASN	0	0.011	-0.018	20.206	0.019	0.019	0.000	0.000	0.000	0.000
161	E	179	GLN	0	-0.006	0.000	19.810	0.003	0.003	0.000	0.000	0.000	0.000
162	E	180	MET	0	-0.031	0.026	15.934	0.021	0.021	0.000	0.000	0.000	0.000
163	E	181	PHE	0	-0.003	0.009	11.397	-0.041	-0.041	0.000	0.000	0.000	0.000
164	E	183	ALA	0	0.035	0.019	9.114	-0.002	-0.002	0.000	0.000	0.000	0.000
165	E	184	GLY	0	0.061	0.043	9.401	0.009	0.009	0.000	0.000	0.000	0.000
166	E	184	VAL	0	-0.015	-0.010	9.864	0.018	0.018	0.000	0.000	0.000	0.000
167	E	185	SER	0	0.024	0.013	12.284	-0.049	-0.049	0.000	0.000	0.000	0.000
168	E	186	SER	0	0.039	0.008	14.233	-0.008	-0.008	0.000	0.000	0.000	0.000
169	E	187	GLY	0	0.025	0.021	11.377	-0.046	-0.046	0.000	0.000	0.000	0.000
170	E	188	GLY	0	-0.047	-0.029	9.238	0.078	0.078	0.000	0.000	0.000	0.000
171	E	188	LYS	1	0.812	0.900	5.336	-0.532	-0.532	0.000	0.000	0.000	0.000
172	E	189	ASP	-1	-0.772	-0.878	4.101	0.206	0.453	-0.001	-0.032	-0.213	0.000
173	E	190	SER	0	-0.042	-0.006	2.132	-3.429	-0.705	2.891	-2.767	-2.848	-0.013
174	E	191	CYS	0	-0.087	-0.041	2.750	-1.142	-1.199	0.126	0.761	-0.830	0.000
175	E	192	GLN	0	0.081	0.000	4.287	0.688	0.811	-0.001	-0.001	-0.121	0.000
176	E	193	GLY	0	0.003	0.004	5.185	-0.534	-0.512	-0.001	-0.001	-0.019	0.000
177	E	194	ASP	-1	-0.756	-0.888	2.682	7.907	10.602	3.917	-2.421	-4.192	-0.031
178	E	195	SER	0	0.006	-0.040	5.498	-0.176	-0.176	0.000	0.000	0.000	0.000
179	E	196	GLY	0	-0.025	-0.022	8.543	-0.050	-0.050	0.000	0.000	0.000	0.000
180	E	197	GLY	0	-0.033	-0.007	6.186	-0.094	-0.094	0.000	0.000	0.000	0.000
181	E	198	PRO	0	-0.024	-0.008	6.632	0.014	0.014	0.000	0.000	0.000	0.000
182	E	199	ILE	0	0.010	0.013	5.825	0.283	0.283	0.000	0.000	0.000	0.000
183	E	200	VAL	0	-0.040	-0.023	7.722	-0.177	-0.177	0.000	0.000	0.000	0.000
184	E	201	ASP	-1	-0.751	-0.885	10.634	0.436	0.436	0.000	0.000	0.000	0.000
185	E	201	SER	0	0.025	-0.008	13.031	0.028	0.028	0.000	0.000	0.000	0.000
186	E	202	SER	0	-0.086	-0.028	14.862	-0.039	-0.039	0.000	0.000	0.000	0.000
187	E	203	ASN	0	-0.040	-0.048	12.107	0.034	0.034	0.000	0.000	0.000	0.000
188	E	204	THR	0	-0.073	-0.016	14.165	-0.020	-0.020	0.000	0.000	0.000	0.000
189	E	209	LEU	0	-0.004	0.007	10.705	0.051	0.051	0.000	0.000	0.000	0.000
190	E	210	ILE	0	0.033	-0.005	11.804	-0.067	-0.067	0.000	0.000	0.000	0.000
191	E	211	GLY	0	-0.003	-0.022	11.490	-0.057	-0.057	0.000	0.000	0.000	0.000
192	E	212	ALA	0	-0.007	0.015	9.106	0.063	0.063	0.000	0.000	0.000	0.000
193	E	213	VAL	0	0.014	0.009	4.562	-0.187	-0.115	-0.001	-0.005	-0.066	0.000
194	E	214	SER	0	-0.068	-0.062	7.963	-0.131	-0.131	0.000	0.000	0.000	0.000
195	E	215	TRP	0	0.004	-0.015	10.913	-0.063	-0.063	0.000	0.000	0.000	0.000
196	E	216	GLY	0	0.070	0.026	10.765	0.077	0.077	0.000	0.000	0.000	0.000
197	E	217	ASN	0	-0.063	-0.013	12.004	-0.078	-0.078	0.000	0.000	0.000	0.000
198	E	219	GLY	0	-0.016	0.004	10.937	-0.018	-0.018	0.000	0.000	0.000	0.000
199	E	221	ALA	0	-0.033	-0.014	6.568	-0.113	-0.113	0.000	0.000	0.000	0.000
200	E	221	ARG	1	0.880	0.933	8.424	0.377	0.377	0.000	0.000	0.000	0.000
201	E	222	PRO	0	0.010	-0.004	12.122	0.072	0.072	0.000	0.000	0.000	0.000
202	E	223	ASN	0	-0.086	-0.044	14.861	0.015	0.015	0.000	0.000	0.000	0.000
203	E	224	TYR	0	-0.015	-0.010	13.745	-0.001	-0.001	0.000	0.000	0.000	0.000
204	E	225	SER	0	-0.049	-0.020	11.913	-0.013	-0.013	0.000	0.000	0.000	0.000
205	E	226	GLY	0	0.120	0.120	8.563	-0.067	-0.067	0.000	0.000	0.000	0.000
206	E	227	VAL	0	-0.028	-0.036	9.573	0.017	0.017	0.000	0.000	0.000	0.000
207	E	228	TYR	0	0.004	-0.008	5.390	-0.030	-0.030	0.000	0.000	0.000	0.000
208	E	229	ALA	0	0.034	0.024	11.641	-0.086	-0.086	0.000	0.000	0.000	0.000
209	E	230	SER	0	0.016	-0.009	13.392	0.054	0.054	0.000	0.000	0.000	0.000
210	E	231	VAL	0	0.012	0.008	14.113	-0.035	-0.035	0.000	0.000	0.000	0.000
211	E	232	GLY	0	0.021	0.020	16.660	-0.029	-0.029	0.000	0.000	0.000	0.000
212	E	233	ALA	0	-0.013	-0.009	19.255	-0.024	-0.024	0.000	0.000	0.000	0.000
213	E	234	LEU	0	-0.041	-0.018	17.727	-0.024	-0.024	0.000	0.000	0.000	0.000
214	E	235	ARG	1	0.824	0.924	20.650	-0.212	-0.212	0.000	0.000	0.000	0.000
215	E	236	SER	0	0.036	0.016	21.769	-0.006	-0.006	0.000	0.000	0.000	0.000
216	E	237	PHE	0	-0.023	0.002	19.481	-0.010	-0.010	0.000	0.000	0.000	0.000
217	E	238	ILE	0	0.021	0.004	17.484	-0.004	-0.004	0.000	0.000	0.000	0.000
218	E	239	ASP	-1	-0.831	-0.920	21.567	0.179	0.179	0.000	0.000	0.000	0.000
219	E	240	THR	0	-0.077	-0.029	24.524	-0.012	-0.012	0.000	0.000	0.000	0.000
220	E	241	TYR	0	0.000	-0.010	23.639	-0.014	-0.014	0.000	0.000	0.000	0.000
221	E	242	ALA	0	-0.006	0.007	22.037	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:16:ILE)