FMO DATABASE

FMODB ID: YVNG2

Calculation Name: 1J1I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J1I

Chain ID: A

ChEMBL ID:

UniProt ID: Q84II3

Base Structure: X-ray

Registration Date: 2023-09-22

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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3565399.777621
FMO2-HF: Nuclear repulsion	3464441.405567
FMO2-HF: Total energy	-100958.372054
FMO2-MP2: Total energy	-101252.385258

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(A:15:ALA)

Summations of interaction energy for fragment #1(A:15:ALA)

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.
1.09	3.099	0.752	-1.086	-1.675	0.001

Interaction energy analysis for fragmet #1(A:15:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / 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	A	17	VAL	0	-0.025	-0.008	3.865	1.902	3.340	-0.016	-0.803	-0.619	0.002
4	A	18	GLU	-1	-0.769	-0.857	7.024	0.033	0.033	0.000	0.000	0.000	0.000
5	A	19	ARG	1	0.819	0.898	9.569	-0.061	-0.061	0.000	0.000	0.000	0.000
6	A	20	PHE	0	0.027	0.006	13.210	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	21	VAL	0	0.013	0.008	16.684	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	22	ASN	0	-0.001	-0.006	19.769	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	23	ALA	0	0.033	0.020	22.055	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	24	GLY	0	-0.004	0.000	23.937	0.002	0.002	0.000	0.000	0.000	0.000
11	A	25	GLY	0	-0.020	-0.005	27.026	0.000	0.000	0.000	0.000	0.000	0.000
12	A	26	VAL	0	-0.058	-0.029	22.809	0.007	0.007	0.000	0.000	0.000	0.000
13	A	27	GLU	-1	-0.831	-0.898	21.047	0.054	0.054	0.000	0.000	0.000	0.000
14	A	28	THR	0	-0.028	-0.017	17.705	0.002	0.002	0.000	0.000	0.000	0.000
15	A	29	ARG	1	0.770	0.861	10.153	-0.206	-0.206	0.000	0.000	0.000	0.000
16	A	30	TYR	0	0.001	-0.021	12.450	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	31	LEU	0	-0.030	-0.013	6.276	0.099	0.099	0.000	0.000	0.000	0.000
18	A	32	GLU	-1	-0.779	-0.865	8.757	-0.287	-0.287	0.000	0.000	0.000	0.000
19	A	33	ALA	0	0.001	-0.011	5.242	-0.186	-0.186	0.000	0.000	0.000	0.000
20	A	34	GLY	0	0.053	0.040	7.050	0.217	0.217	0.000	0.000	0.000	0.000
21	A	35	LYS	1	0.885	0.933	8.779	0.429	0.429	0.000	0.000	0.000	0.000
22	A	36	GLY	0	0.055	0.037	12.560	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	37	GLN	0	0.050	0.019	15.681	0.011	0.011	0.000	0.000	0.000	0.000
24	A	38	PRO	0	0.018	0.021	15.721	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	39	VAL	0	-0.010	-0.003	13.917	0.033	0.033	0.000	0.000	0.000	0.000
26	A	40	ILE	0	0.001	0.001	13.634	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	41	LEU	0	-0.025	-0.010	9.886	0.006	0.006	0.000	0.000	0.000	0.000
28	A	42	ILE	0	0.003	0.004	13.949	0.020	0.020	0.000	0.000	0.000	0.000
29	A	43	HIS	0	-0.022	-0.004	14.352	0.005	0.005	0.000	0.000	0.000	0.000
30	A	44	GLY	0	0.089	0.043	15.870	0.004	0.004	0.000	0.000	0.000	0.000
31	A	45	GLY	0	0.003	0.004	18.749	0.010	0.010	0.000	0.000	0.000	0.000
32	A	46	GLY	0	0.036	0.011	20.602	0.001	0.001	0.000	0.000	0.000	0.000
33	A	47	ALA	0	0.014	-0.006	21.336	0.003	0.003	0.000	0.000	0.000	0.000
34	A	48	GLY	0	0.028	0.007	19.292	0.000	0.000	0.000	0.000	0.000	0.000
35	A	49	ALA	0	-0.068	-0.015	16.961	0.009	0.009	0.000	0.000	0.000	0.000
36	A	50	GLU	-1	-0.736	-0.856	11.996	0.137	0.137	0.000	0.000	0.000	0.000
37	A	51	SER	0	0.005	-0.035	10.654	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	52	GLU	-1	-0.830	-0.886	6.858	0.591	0.591	0.000	0.000	0.000	0.000
39	A	53	GLY	0	-0.032	-0.033	8.766	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	54	ASN	0	-0.076	-0.042	11.447	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	55	TRP	0	0.038	0.015	8.880	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	56	ARG	1	0.862	0.927	5.174	-0.618	-0.618	0.000	0.000	0.000	0.000
43	A	57	ASN	0	-0.011	-0.007	4.607	-0.242	-0.140	-0.001	-0.004	-0.097	0.000
44	A	58	VAL	0	0.020	0.014	7.163	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	59	ILE	0	0.027	0.012	4.705	-0.120	-0.036	-0.001	-0.011	-0.072	0.000
46	A	60	PRO	0	0.002	-0.011	2.303	-0.650	-0.323	0.771	-0.263	-0.835	-0.001
47	A	61	ILE	0	-0.034	-0.001	4.937	0.108	0.166	-0.001	-0.005	-0.052	0.000
48	A	62	LEU	0	0.039	0.015	8.685	0.037	0.037	0.000	0.000	0.000	0.000
49	A	63	ALA	0	-0.005	-0.006	6.078	0.070	0.070	0.000	0.000	0.000	0.000
50	A	64	ARG	1	0.779	0.888	7.308	0.595	0.595	0.000	0.000	0.000	0.000
51	A	65	HIS	0	-0.016	-0.003	10.064	0.082	0.082	0.000	0.000	0.000	0.000
52	A	66	TYR	0	-0.001	0.007	11.709	0.068	0.068	0.000	0.000	0.000	0.000
53	A	67	ARG	1	0.752	0.868	11.031	0.086	0.086	0.000	0.000	0.000	0.000
54	A	68	VAL	0	0.017	0.006	8.639	0.088	0.088	0.000	0.000	0.000	0.000
55	A	69	ILE	0	-0.009	-0.017	10.374	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	70	ALA	0	-0.003	0.017	9.599	0.047	0.047	0.000	0.000	0.000	0.000
57	A	71	MET	0	-0.007	0.003	11.453	0.048	0.048	0.000	0.000	0.000	0.000
58	A	72	ASP	-1	-0.708	-0.818	14.109	0.066	0.066	0.000	0.000	0.000	0.000
59	A	73	MET	0	-0.005	0.006	16.344	0.001	0.001	0.000	0.000	0.000	0.000
60	A	74	LEU	0	-0.009	-0.010	20.019	0.014	0.014	0.000	0.000	0.000	0.000
61	A	75	GLY	0	0.006	0.004	22.785	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	76	PHE	0	-0.025	-0.022	18.697	0.004	0.004	0.000	0.000	0.000	0.000
63	A	77	GLY	0	0.029	0.001	16.010	0.005	0.005	0.000	0.000	0.000	0.000
64	A	78	LYS	1	0.784	0.889	11.316	-0.371	-0.371	0.000	0.000	0.000	0.000
65	A	79	THR	0	-0.033	-0.010	16.961	0.007	0.007	0.000	0.000	0.000	0.000
66	A	80	ALA	0	-0.008	0.003	19.141	0.005	0.005	0.000	0.000	0.000	0.000
67	A	81	LYS	1	0.817	0.906	19.714	-0.090	-0.090	0.000	0.000	0.000	0.000
68	A	82	PRO	0	0.018	0.020	25.405	0.002	0.002	0.000	0.000	0.000	0.000
69	A	83	ASP	-1	-0.852	-0.909	28.958	0.028	0.028	0.000	0.000	0.000	0.000
70	A	84	ILE	0	-0.061	-0.036	28.776	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	85	GLU	-1	-0.823	-0.912	32.468	0.003	0.003	0.000	0.000	0.000	0.000
72	A	86	TYR	0	-0.056	-0.047	25.949	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	87	THR	0	-0.001	-0.019	30.160	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	88	GLN	0	0.068	0.024	25.846	0.005	0.005	0.000	0.000	0.000	0.000
75	A	89	ASP	-1	-0.809	-0.884	28.698	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	90	ARG	1	0.884	0.957	29.036	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	91	ARG	1	0.864	0.924	24.120	0.011	0.011	0.000	0.000	0.000	0.000
78	A	92	ILE	0	0.002	0.012	24.756	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	93	ARG	1	0.929	0.962	26.309	0.006	0.006	0.000	0.000	0.000	0.000
80	A	94	HIS	0	-0.003	-0.008	20.045	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	95	LEU	0	0.044	0.025	19.775	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	96	HIS	1	0.869	0.923	22.715	0.030	0.030	0.000	0.000	0.000	0.000
83	A	97	ASP	-1	-0.848	-0.931	25.304	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	98	PHE	0	0.023	-0.003	15.939	0.003	0.003	0.000	0.000	0.000	0.000
85	A	99	ILE	0	-0.041	-0.026	20.743	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	100	LYS	1	0.882	0.940	22.159	0.040	0.040	0.000	0.000	0.000	0.000
87	A	101	ALA	0	0.002	0.018	22.706	0.003	0.003	0.000	0.000	0.000	0.000
88	A	102	MET	0	-0.032	0.002	15.535	0.015	0.015	0.000	0.000	0.000	0.000
89	A	103	ASN	0	-0.002	0.009	17.417	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	104	PHE	0	0.009	-0.007	16.514	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	105	ASP	-1	-0.913	-0.953	21.260	-0.103	-0.103	0.000	0.000	0.000	0.000
92	A	106	GLY	0	-0.014	-0.014	23.483	0.008	0.008	0.000	0.000	0.000	0.000
93	A	107	LYS	1	0.771	0.884	23.646	0.079	0.079	0.000	0.000	0.000	0.000
94	A	108	VAL	0	0.001	0.012	19.459	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	109	SER	0	-0.011	0.006	18.255	0.019	0.019	0.000	0.000	0.000	0.000
96	A	110	ILE	0	-0.026	-0.004	18.209	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	111	VAL	0	0.039	0.018	15.087	0.005	0.005	0.000	0.000	0.000	0.000
98	A	112	GLY	0	0.016	0.003	16.850	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	113	ASN	0	0.030	-0.005	17.286	0.016	0.016	0.000	0.000	0.000	0.000
100	A	114	SER	0	0.032	0.014	19.003	0.010	0.010	0.000	0.000	0.000	0.000
101	A	115	MET	0	-0.019	-0.004	21.992	0.001	0.001	0.000	0.000	0.000	0.000
102	A	116	GLY	0	0.064	0.026	19.381	0.003	0.003	0.000	0.000	0.000	0.000
103	A	117	GLY	0	-0.016	0.001	20.461	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	118	ALA	0	0.046	0.026	22.012	0.000	0.000	0.000	0.000	0.000	0.000
105	A	119	THR	0	-0.028	-0.012	22.427	0.005	0.005	0.000	0.000	0.000	0.000
106	A	120	GLY	0	0.024	0.008	22.279	0.001	0.001	0.000	0.000	0.000	0.000
107	A	121	LEU	0	-0.004	0.015	23.105	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	122	GLY	0	0.042	0.011	26.386	0.002	0.002	0.000	0.000	0.000	0.000
109	A	123	VAL	0	0.003	-0.002	24.354	0.003	0.003	0.000	0.000	0.000	0.000
110	A	124	SER	0	-0.032	-0.030	25.196	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	125	VAL	0	-0.036	0.002	27.618	0.000	0.000	0.000	0.000	0.000	0.000
112	A	126	LEU	0	-0.059	-0.040	30.623	0.002	0.002	0.000	0.000	0.000	0.000
113	A	127	HIS	0	-0.027	-0.018	28.200	0.001	0.001	0.000	0.000	0.000	0.000
114	A	128	SER	0	0.065	0.046	28.380	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	129	GLU	-1	-0.854	-0.945	29.111	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	130	LEU	0	-0.036	-0.016	25.121	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	131	VAL	0	0.000	0.012	23.218	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	132	ASN	0	-0.081	-0.040	21.830	0.017	0.017	0.000	0.000	0.000	0.000
119	A	133	ALA	0	0.026	0.004	22.000	0.005	0.005	0.000	0.000	0.000	0.000
120	A	134	LEU	0	-0.004	0.003	21.916	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	135	VAL	0	-0.028	-0.010	18.381	0.000	0.000	0.000	0.000	0.000	0.000
122	A	136	LEU	0	0.004	0.011	20.128	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	137	MET	0	-0.009	0.021	15.902	0.002	0.002	0.000	0.000	0.000	0.000
124	A	138	GLY	0	0.079	0.044	21.137	0.003	0.003	0.000	0.000	0.000	0.000
125	A	139	SER	0	-0.077	-0.046	23.352	0.004	0.004	0.000	0.000	0.000	0.000
126	A	140	ALA	0	0.017	0.012	24.535	0.005	0.005	0.000	0.000	0.000	0.000
127	A	141	GLY	0	0.035	0.008	26.996	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	142	LEU	0	-0.001	-0.004	29.836	0.002	0.002	0.000	0.000	0.000	0.000
129	A	143	VAL	0	0.038	0.027	32.454	0.000	0.000	0.000	0.000	0.000	0.000
130	A	144	VAL	0	-0.099	-0.042	33.134	0.001	0.001	0.000	0.000	0.000	0.000
131	A	145	GLU	-1	-0.950	-0.968	35.626	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	156	TYR	0	-0.018	-0.010	24.455	0.000	0.000	0.000	0.000	0.000	0.000
133	A	157	ASP	-1	-0.802	-0.895	29.336	0.034	0.034	0.000	0.000	0.000	0.000
134	A	158	PHE	0	-0.016	-0.026	25.491	0.002	0.002	0.000	0.000	0.000	0.000
135	A	159	THR	0	0.000	-0.003	27.275	0.007	0.007	0.000	0.000	0.000	0.000
136	A	160	ARG	1	0.840	0.896	19.743	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	161	GLU	-1	-0.833	-0.925	24.361	0.033	0.033	0.000	0.000	0.000	0.000
138	A	162	GLY	0	0.027	0.019	26.712	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	163	MET	0	-0.050	-0.015	20.562	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	164	VAL	0	0.010	-0.007	22.272	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	165	HIS	0	-0.008	-0.020	23.548	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	166	LEU	0	-0.003	0.016	22.152	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	167	VAL	0	0.016	-0.009	19.035	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	168	LYS	1	0.852	0.947	21.927	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	169	ALA	0	-0.015	0.007	24.521	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	170	LEU	0	-0.023	-0.005	22.375	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	171	THR	0	-0.069	-0.035	19.255	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	172	ASN	0	0.005	-0.017	20.907	0.007	0.007	0.000	0.000	0.000	0.000
149	A	173	ASP	-1	-0.847	-0.922	23.729	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	174	GLY	0	-0.030	-0.003	24.392	0.004	0.004	0.000	0.000	0.000	0.000
151	A	175	PHE	0	-0.042	-0.019	15.787	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	176	LYS	1	0.867	0.929	17.485	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	177	ILE	0	0.036	0.018	18.178	0.002	0.002	0.000	0.000	0.000	0.000
154	A	178	ASP	-1	-0.820	-0.919	13.984	0.099	0.099	0.000	0.000	0.000	0.000
155	A	179	ASP	-1	-0.810	-0.883	16.870	0.073	0.073	0.000	0.000	0.000	0.000
156	A	180	ALA	0	-0.014	0.000	12.950	0.011	0.011	0.000	0.000	0.000	0.000
157	A	181	MET	0	-0.011	-0.007	12.890	0.025	0.025	0.000	0.000	0.000	0.000
158	A	182	ILE	0	0.019	0.011	13.913	0.003	0.003	0.000	0.000	0.000	0.000
159	A	183	ASN	0	0.028	0.011	16.283	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	184	SER	0	-0.007	0.023	12.312	0.025	0.025	0.000	0.000	0.000	0.000
161	A	185	ARG	1	0.889	0.940	14.542	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	186	TYR	0	-0.016	-0.028	16.665	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	187	THR	0	-0.014	-0.010	16.717	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	188	TYR	0	-0.002	-0.002	11.540	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	189	ALA	0	-0.026	-0.009	18.338	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	190	THR	0	-0.065	-0.044	21.496	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	191	ASP	-1	-0.814	-0.874	21.115	0.095	0.095	0.000	0.000	0.000	0.000
168	A	192	GLU	-1	-0.919	-0.959	23.008	0.062	0.062	0.000	0.000	0.000	0.000
169	A	193	ALA	0	-0.013	0.000	23.856	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	194	THR	0	-0.028	-0.061	20.056	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	195	ARG	1	0.889	0.969	23.102	-0.060	-0.060	0.000	0.000	0.000	0.000
172	A	196	LYS	1	0.895	0.942	25.739	-0.044	-0.044	0.000	0.000	0.000	0.000
173	A	197	ALA	0	0.001	0.013	24.983	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	198	TYR	0	0.026	0.014	24.131	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	199	VAL	0	-0.008	-0.010	26.044	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	200	ALA	0	0.024	0.016	29.723	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	201	THR	0	-0.026	-0.022	25.809	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	202	MET	0	-0.032	-0.026	27.501	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	203	GLN	0	-0.105	-0.050	30.052	0.000	0.000	0.000	0.000	0.000	0.000
180	A	204	TRP	0	0.074	0.036	31.800	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	205	ILE	0	0.012	-0.007	27.926	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	206	ARG	1	0.915	0.962	32.446	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	207	GLU	-1	-0.908	-0.952	35.096	0.005	0.005	0.000	0.000	0.000	0.000
184	A	208	GLN	0	-0.054	-0.017	34.703	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	209	GLY	0	-0.024	-0.004	36.993	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	210	GLY	0	-0.010	-0.010	33.117	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	211	LEU	0	-0.047	-0.023	26.638	0.001	0.001	0.000	0.000	0.000	0.000
188	A	212	PHE	0	-0.060	-0.028	30.281	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	213	TYR	0	-0.014	-0.036	27.708	0.003	0.003	0.000	0.000	0.000	0.000
190	A	214	ASP	-1	-0.813	-0.904	34.048	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	215	PRO	0	0.021	-0.009	35.951	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	216	GLU	-1	-0.776	-0.879	36.661	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	217	PHE	0	-0.063	-0.023	30.967	0.000	0.000	0.000	0.000	0.000	0.000
194	A	218	ILE	0	0.019	-0.004	31.226	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	219	ARG	1	0.802	0.908	33.168	0.033	0.033	0.000	0.000	0.000	0.000
196	A	220	LYS	1	0.804	0.903	34.814	0.034	0.034	0.000	0.000	0.000	0.000
197	A	221	VAL	0	-0.014	-0.006	28.458	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	222	GLN	0	-0.008	-0.006	31.459	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	223	VAL	0	-0.048	-0.002	25.803	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	224	PRO	0	0.034	0.037	26.089	0.000	0.000	0.000	0.000	0.000	0.000
201	A	225	THR	0	-0.025	-0.035	25.081	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	226	LEU	0	-0.023	-0.006	20.803	0.003	0.003	0.000	0.000	0.000	0.000
203	A	227	VAL	0	-0.004	-0.003	23.598	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	228	VAL	0	-0.016	-0.010	19.673	0.002	0.002	0.000	0.000	0.000	0.000
205	A	229	GLN	0	-0.064	-0.051	22.790	0.002	0.002	0.000	0.000	0.000	0.000
206	A	230	GLY	0	0.020	0.021	23.725	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	231	LYS	1	0.923	0.947	24.185	0.057	0.057	0.000	0.000	0.000	0.000
208	A	232	ASP	-1	-0.814	-0.911	26.469	-0.040	-0.040	0.000	0.000	0.000	0.000
209	A	233	ASP	-1	-0.772	-0.874	24.928	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	234	LYS	1	0.820	0.908	26.372	0.022	0.022	0.000	0.000	0.000	0.000
211	A	235	VAL	0	-0.069	-0.029	25.870	0.004	0.004	0.000	0.000	0.000	0.000
212	A	236	VAL	0	-0.065	-0.037	26.306	0.001	0.001	0.000	0.000	0.000	0.000
213	A	237	PRO	0	0.077	0.051	27.979	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	238	VAL	0	0.031	0.027	28.955	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	239	GLU	-1	-0.843	-0.945	30.342	-0.038	-0.038	0.000	0.000	0.000	0.000
216	A	240	THR	0	-0.048	-0.040	29.472	0.001	0.001	0.000	0.000	0.000	0.000
217	A	241	ALA	0	-0.006	0.000	27.963	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	242	TYR	0	-0.010	-0.009	29.758	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	243	LYS	1	0.965	0.994	33.266	0.031	0.031	0.000	0.000	0.000	0.000
220	A	244	PHE	0	0.001	-0.029	28.007	0.000	0.000	0.000	0.000	0.000	0.000
221	A	245	LEU	0	-0.026	-0.018	29.330	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	246	ASP	-1	-0.911	-0.933	32.575	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	247	LEU	0	-0.097	-0.042	33.688	0.002	0.002	0.000	0.000	0.000	0.000
224	A	248	ILE	0	-0.028	-0.023	28.874	0.000	0.000	0.000	0.000	0.000	0.000
225	A	249	ASP	-1	-0.899	-0.929	32.541	-0.053	-0.053	0.000	0.000	0.000	0.000
226	A	250	ASP	-1	-0.829	-0.920	30.239	-0.081	-0.081	0.000	0.000	0.000	0.000
227	A	251	SER	0	-0.043	-0.054	28.614	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	252	TRP	0	-0.020	0.007	26.338	0.000	0.000	0.000	0.000	0.000	0.000
229	A	253	GLY	0	0.037	0.013	26.789	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	254	TYR	0	-0.132	-0.093	20.668	0.000	0.000	0.000	0.000	0.000	0.000
231	A	255	ILE	0	0.010	0.003	24.257	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	256	ILE	0	0.032	0.021	19.804	0.003	0.003	0.000	0.000	0.000	0.000
233	A	257	PRO	0	-0.045	-0.027	24.082	0.006	0.006	0.000	0.000	0.000	0.000
234	A	258	HIS	0	0.025	0.011	24.354	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	259	CYS	0	-0.089	-0.022	21.127	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	260	GLY	0	0.029	0.026	22.195	0.003	0.003	0.000	0.000	0.000	0.000
237	A	261	HIS	0	-0.054	-0.049	22.251	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	262	TRP	0	-0.023	-0.030	16.949	0.000	0.000	0.000	0.000	0.000	0.000
239	A	263	ALA	0	0.122	0.046	16.863	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	264	MET	0	-0.066	0.001	12.637	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	265	ILE	0	-0.040	-0.026	12.203	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	266	GLU	-1	-0.772	-0.879	13.733	-0.046	-0.046	0.000	0.000	0.000	0.000
243	A	267	HIS	0	0.001	-0.011	15.938	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	268	PRO	0	-0.021	0.002	10.576	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	269	GLU	-1	-0.794	-0.928	11.151	-0.354	-0.354	0.000	0.000	0.000	0.000
246	A	270	ASP	-1	-0.840	-0.879	13.426	-0.138	-0.138	0.000	0.000	0.000	0.000
247	A	271	PHE	0	0.081	0.031	13.365	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	272	ALA	0	-0.001	0.004	11.547	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	273	ASN	0	-0.030	-0.038	13.535	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	274	ALA	0	0.008	0.018	16.177	0.009	0.009	0.000	0.000	0.000	0.000
251	A	275	THR	0	-0.030	-0.028	15.084	0.011	0.011	0.000	0.000	0.000	0.000
252	A	276	LEU	0	-0.042	-0.026	12.850	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	277	SER	0	-0.025	0.002	16.918	0.014	0.014	0.000	0.000	0.000	0.000
254	A	278	PHE	0	0.035	0.022	20.523	0.007	0.007	0.000	0.000	0.000	0.000
255	A	279	LEU	0	-0.003	-0.017	16.428	0.008	0.008	0.000	0.000	0.000	0.000
256	A	280	SER	0	-0.094	-0.045	19.866	0.008	0.008	0.000	0.000	0.000	0.000
257	A	281	LEU	0	0.001	0.012	21.183	0.012	0.012	0.000	0.000	0.000	0.000
258	A	282	ARG	1	0.822	0.938	23.096	0.112	0.112	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ALA)