FMO DATABASE

FMODB ID: R8ZN8

Calculation Name: 1VOL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VOL

Chain ID: A

ChEMBL ID:

UniProt ID: P28147

Base Structure: X-ray

Registration Date: 2023-09-24

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2246636.050834
FMO2-HF: Nuclear repulsion	2165950.046528
FMO2-HF: Total energy	-80686.004306
FMO2-MP2: Total energy	-80917.044769

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:113:ALA)

Summations of interaction energy for fragment #1(A:113: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.
-6.838	-2.319	1.361	-2.239	-3.642	-0.009

Interaction energy analysis for fragmet #1(A:113:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.003

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	115	MET	0	0.033	0.015	3.817	-3.472	-1.483	-0.018	-1.003	-0.968	0.001
4	A	116	ASN	0	-0.016	-0.049	2.907	-0.991	-0.277	0.051	-0.208	-0.557	0.000
5	A	117	ALA	0	0.066	0.039	4.202	-0.491	-0.224	0.000	-0.081	-0.186	0.000
6	A	118	PHE	0	0.040	-0.004	5.506	0.261	0.261	0.000	0.000	0.000	0.000
7	A	119	LYS	1	0.875	0.980	6.123	-0.768	-0.768	0.000	0.000	0.000	0.000
8	A	120	GLU	-1	-0.866	-0.920	8.527	-0.436	-0.436	0.000	0.000	0.000	0.000
9	A	121	ILE	0	-0.047	-0.011	9.669	0.062	0.062	0.000	0.000	0.000	0.000
10	A	122	THR	0	-0.032	-0.011	11.736	0.045	0.045	0.000	0.000	0.000	0.000
11	A	123	THR	0	0.076	0.042	13.126	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	124	MET	0	-0.091	-0.061	11.560	0.029	0.029	0.000	0.000	0.000	0.000
13	A	125	ALA	0	-0.012	-0.024	15.708	0.024	0.024	0.000	0.000	0.000	0.000
14	A	126	ASP	-1	-0.881	-0.940	17.742	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	127	ARG	1	0.910	0.961	17.827	0.164	0.164	0.000	0.000	0.000	0.000
16	A	128	ILE	0	-0.063	-0.025	20.294	0.007	0.007	0.000	0.000	0.000	0.000
17	A	129	ASN	0	-0.026	-0.017	22.354	0.005	0.005	0.000	0.000	0.000	0.000
18	A	130	LEU	0	-0.057	-0.026	19.221	0.009	0.009	0.000	0.000	0.000	0.000
19	A	131	PRO	0	0.016	0.018	21.513	0.005	0.005	0.000	0.000	0.000	0.000
20	A	132	ARG	1	1.020	0.983	17.594	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	133	ASN	0	0.062	0.036	20.204	0.000	0.000	0.000	0.000	0.000	0.000
22	A	134	LYS	1	0.961	0.983	20.021	0.027	0.027	0.000	0.000	0.000	0.000
23	A	135	VAL	0	-0.018	-0.009	16.154	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	136	ASP	-1	-0.907	-0.950	15.643	0.170	0.170	0.000	0.000	0.000	0.000
25	A	137	ARG	1	0.961	0.976	15.729	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	138	THR	0	-0.060	-0.031	13.776	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	139	ASN	0	0.018	0.013	11.470	-0.067	-0.067	0.000	0.000	0.000	0.000
28	A	140	ASN	0	0.013	0.002	11.788	0.025	0.025	0.000	0.000	0.000	0.000
29	A	141	LEU	0	-0.006	0.013	13.996	0.004	0.004	0.000	0.000	0.000	0.000
30	A	142	PHE	0	0.008	-0.014	4.867	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	143	ARG	1	0.847	0.910	8.709	-0.736	-0.736	0.000	0.000	0.000	0.000
32	A	144	GLN	0	0.098	0.053	9.960	0.035	0.035	0.000	0.000	0.000	0.000
33	A	145	ALA	0	-0.019	0.010	10.021	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	146	TYR	0	-0.172	-0.114	2.864	-0.546	0.054	0.147	-0.218	-0.530	0.000
35	A	147	GLU	-1	-0.801	-0.900	8.335	0.570	0.570	0.000	0.000	0.000	0.000
36	A	148	GLN	0	0.070	0.051	11.337	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	149	LYS	1	0.833	0.927	7.013	0.224	0.224	0.000	0.000	0.000	0.000
38	A	150	SER	0	0.052	0.015	11.523	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	151	LEU	0	-0.032	-0.026	9.763	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	152	LYS	1	0.932	0.940	9.414	0.092	0.092	0.000	0.000	0.000	0.000
41	A	153	GLY	0	0.061	0.047	8.796	-0.075	-0.075	0.000	0.000	0.000	0.000
42	A	154	ARG	1	0.796	0.908	9.912	0.295	0.295	0.000	0.000	0.000	0.000
43	A	155	ALA	0	0.098	0.038	7.925	-0.117	-0.117	0.000	0.000	0.000	0.000
44	A	156	ASN	0	0.072	0.029	2.484	-2.361	-1.412	1.181	-0.729	-1.401	-0.010
45	A	157	ASP	-1	-0.753	-0.896	5.846	-0.742	-0.742	0.000	0.000	0.000	0.000
46	A	158	ALA	0	-0.048	-0.009	8.368	0.189	0.189	0.000	0.000	0.000	0.000
47	A	159	ILE	0	-0.027	-0.023	6.585	0.129	0.129	0.000	0.000	0.000	0.000
48	A	160	ALA	0	0.040	0.038	8.461	0.117	0.117	0.000	0.000	0.000	0.000
49	A	161	SER	0	0.034	0.015	10.303	0.126	0.126	0.000	0.000	0.000	0.000
50	A	162	ALA	0	-0.020	-0.017	13.502	0.056	0.056	0.000	0.000	0.000	0.000
51	A	163	CYS	0	0.083	0.053	11.874	0.062	0.062	0.000	0.000	0.000	0.000
52	A	164	LEU	0	-0.007	0.008	14.261	0.052	0.052	0.000	0.000	0.000	0.000
53	A	165	TYR	0	-0.088	-0.041	16.196	0.004	0.004	0.000	0.000	0.000	0.000
54	A	166	ILE	0	-0.054	-0.037	16.574	0.017	0.017	0.000	0.000	0.000	0.000
55	A	167	ALA	0	0.047	0.030	17.502	0.019	0.019	0.000	0.000	0.000	0.000
56	A	168	CYS	0	-0.088	-0.032	19.430	0.014	0.014	0.000	0.000	0.000	0.000
57	A	169	ARG	1	0.945	0.946	22.254	0.079	0.079	0.000	0.000	0.000	0.000
58	A	170	GLN	0	-0.014	0.014	20.937	0.009	0.009	0.000	0.000	0.000	0.000
59	A	171	GLU	-1	-0.884	-0.941	22.453	0.025	0.025	0.000	0.000	0.000	0.000
60	A	172	GLY	0	0.025	0.029	25.222	0.004	0.004	0.000	0.000	0.000	0.000
61	A	173	VAL	0	-0.032	-0.012	26.316	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	174	PRO	0	0.052	0.031	24.702	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	175	ARG	1	0.960	0.947	21.735	0.076	0.076	0.000	0.000	0.000	0.000
64	A	176	THR	0	0.016	0.014	24.267	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	177	PHE	0	0.011	-0.013	20.029	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	178	LYS	1	0.876	0.902	21.856	0.083	0.083	0.000	0.000	0.000	0.000
67	A	179	GLU	-1	-0.753	-0.855	23.186	-0.087	-0.087	0.000	0.000	0.000	0.000
68	A	180	ILE	0	0.016	0.020	17.230	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	181	CYS	0	-0.028	-0.028	18.437	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	182	ALA	0	-0.017	0.011	19.033	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	183	VAL	0	-0.051	-0.004	17.056	0.013	0.013	0.000	0.000	0.000	0.000
72	A	184	SER	0	-0.054	-0.036	14.182	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	185	ARG	1	0.986	1.012	9.850	0.550	0.550	0.000	0.000	0.000	0.000
74	A	186	ILE	0	-0.042	-0.012	11.278	0.025	0.025	0.000	0.000	0.000	0.000
75	A	187	SER	0	0.043	0.004	15.259	0.038	0.038	0.000	0.000	0.000	0.000
76	A	188	LYS	1	1.059	1.015	18.305	0.119	0.119	0.000	0.000	0.000	0.000
77	A	189	LYS	1	0.907	0.952	20.099	0.174	0.174	0.000	0.000	0.000	0.000
78	A	190	GLU	-1	-0.748	-0.865	14.495	-0.293	-0.293	0.000	0.000	0.000	0.000
79	A	191	ILE	0	0.064	0.069	15.702	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	192	GLY	0	0.014	-0.004	16.906	0.024	0.024	0.000	0.000	0.000	0.000
81	A	193	ARG	1	0.829	0.902	17.482	0.204	0.204	0.000	0.000	0.000	0.000
82	A	194	CYS	0	0.025	-0.008	13.061	0.006	0.006	0.000	0.000	0.000	0.000
83	A	195	PHE	0	0.050	0.042	15.156	0.014	0.014	0.000	0.000	0.000	0.000
84	A	196	LYS	1	0.911	0.947	17.429	0.146	0.146	0.000	0.000	0.000	0.000
85	A	197	LEU	0	-0.051	-0.031	14.572	0.011	0.011	0.000	0.000	0.000	0.000
86	A	198	ILE	0	0.036	0.014	12.484	0.009	0.009	0.000	0.000	0.000	0.000
87	A	199	LEU	0	-0.034	0.004	15.896	0.019	0.019	0.000	0.000	0.000	0.000
88	A	200	LYS	1	0.907	0.949	19.468	0.095	0.095	0.000	0.000	0.000	0.000
89	A	201	ALA	0	-0.026	0.006	15.509	0.010	0.010	0.000	0.000	0.000	0.000
90	A	202	LEU	0	0.020	0.005	14.809	0.011	0.011	0.000	0.000	0.000	0.000
91	A	203	GLU	-1	-0.916	-0.931	18.177	0.030	0.030	0.000	0.000	0.000	0.000
92	A	204	THR	0	-0.038	-0.019	20.706	0.007	0.007	0.000	0.000	0.000	0.000
93	A	205	SER	0	-0.033	-0.045	22.176	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	206	VAL	0	-0.077	-0.062	22.890	0.004	0.004	0.000	0.000	0.000	0.000
95	A	207	ASP	-1	-0.791	-0.903	25.625	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	208	LEU	0	-0.053	-0.023	28.398	0.000	0.000	0.000	0.000	0.000	0.000
97	A	209	ILE	0	-0.114	-0.015	26.188	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	210	THR	0	0.010	-0.008	30.440	0.001	0.001	0.000	0.000	0.000	0.000
99	A	211	THR	0	0.058	0.006	33.799	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	212	GLY	0	-0.010	0.010	35.533	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	213	ASP	-1	-0.822	-0.919	30.958	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	214	PHE	0	-0.074	-0.048	28.009	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	215	MET	0	-0.041	-0.002	32.315	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	216	SER	0	0.022	0.032	33.303	0.000	0.000	0.000	0.000	0.000	0.000
105	A	217	ARG	1	0.843	0.906	27.512	0.060	0.060	0.000	0.000	0.000	0.000
106	A	218	PHE	0	0.026	0.023	29.696	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	219	CYS	0	0.021	0.010	33.714	0.000	0.000	0.000	0.000	0.000	0.000
108	A	220	SER	0	-0.001	-0.008	33.502	0.002	0.002	0.000	0.000	0.000	0.000
109	A	221	ASN	0	-0.040	-0.017	29.595	0.004	0.004	0.000	0.000	0.000	0.000
110	A	222	LEU	0	0.006	0.002	33.891	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	223	CYS	0	-0.036	0.004	37.001	0.002	0.002	0.000	0.000	0.000	0.000
112	A	224	LEU	0	-0.023	0.007	38.925	0.002	0.002	0.000	0.000	0.000	0.000
113	A	225	PRO	0	0.040	0.023	40.856	0.001	0.001	0.000	0.000	0.000	0.000
114	A	226	LYS	1	0.996	0.988	42.311	0.012	0.012	0.000	0.000	0.000	0.000
115	A	227	GLN	0	-0.019	-0.022	43.328	0.001	0.001	0.000	0.000	0.000	0.000
116	A	228	VAL	0	0.090	0.047	42.562	0.000	0.000	0.000	0.000	0.000	0.000
117	A	229	GLN	0	0.038	0.015	38.439	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	230	MET	0	-0.022	-0.025	40.774	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	231	ALA	0	0.055	0.030	43.788	0.000	0.000	0.000	0.000	0.000	0.000
120	A	232	ALA	0	0.036	0.028	41.383	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	233	THR	0	-0.061	-0.060	40.030	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	234	HIS	0	-0.031	-0.015	41.650	0.002	0.002	0.000	0.000	0.000	0.000
123	A	235	ILE	0	-0.002	0.028	44.727	0.000	0.000	0.000	0.000	0.000	0.000
124	A	236	ALA	0	-0.011	-0.023	40.164	0.000	0.000	0.000	0.000	0.000	0.000
125	A	237	ARG	1	0.928	0.967	41.909	0.016	0.016	0.000	0.000	0.000	0.000
126	A	238	LYS	1	0.949	0.982	42.762	0.016	0.016	0.000	0.000	0.000	0.000
127	A	239	ALA	0	0.000	0.002	43.222	0.000	0.000	0.000	0.000	0.000	0.000
128	A	240	VAL	0	-0.057	-0.036	39.924	0.000	0.000	0.000	0.000	0.000	0.000
129	A	241	GLU	-1	-0.900	-0.946	43.103	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	242	LEU	0	-0.048	-0.034	45.717	0.001	0.001	0.000	0.000	0.000	0.000
131	A	243	ASP	-1	-0.914	-0.958	44.359	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	244	LEU	0	-0.025	0.006	45.932	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	245	VAL	0	-0.097	-0.060	41.516	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	246	PRO	0	0.086	0.039	41.366	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	247	GLY	0	0.043	0.030	38.937	0.000	0.000	0.000	0.000	0.000	0.000
136	A	248	ARG	1	0.838	0.931	37.605	0.040	0.040	0.000	0.000	0.000	0.000
137	A	249	SER	0	0.017	0.010	31.956	0.001	0.001	0.000	0.000	0.000	0.000
138	A	250	PRO	0	0.128	0.049	32.252	0.000	0.000	0.000	0.000	0.000	0.000
139	A	251	ILE	0	0.000	0.013	29.563	0.002	0.002	0.000	0.000	0.000	0.000
140	A	252	SER	0	-0.056	-0.034	33.514	0.001	0.001	0.000	0.000	0.000	0.000
141	A	253	VAL	0	0.041	0.033	36.420	0.002	0.002	0.000	0.000	0.000	0.000
142	A	254	ALA	0	0.038	0.013	35.652	0.002	0.002	0.000	0.000	0.000	0.000
143	A	255	ALA	0	0.023	0.005	35.804	0.002	0.002	0.000	0.000	0.000	0.000
144	A	256	ALA	0	-0.029	-0.025	37.741	0.002	0.002	0.000	0.000	0.000	0.000
145	A	257	ALA	0	0.005	-0.005	41.117	0.002	0.002	0.000	0.000	0.000	0.000
146	A	258	ILE	0	0.010	-0.011	37.142	0.002	0.002	0.000	0.000	0.000	0.000
147	A	259	TYR	0	-0.021	-0.023	41.298	0.001	0.001	0.000	0.000	0.000	0.000
148	A	260	MET	0	-0.001	0.001	43.395	0.002	0.002	0.000	0.000	0.000	0.000
149	A	261	ALA	0	0.002	0.006	44.161	0.001	0.001	0.000	0.000	0.000	0.000
150	A	262	SER	0	-0.021	-0.007	43.504	0.001	0.001	0.000	0.000	0.000	0.000
151	A	263	GLN	0	-0.026	-0.021	45.598	0.002	0.002	0.000	0.000	0.000	0.000
152	A	264	ALA	0	0.039	0.027	48.185	0.001	0.001	0.000	0.000	0.000	0.000
153	A	265	SER	0	-0.061	-0.037	47.798	0.002	0.002	0.000	0.000	0.000	0.000
154	A	266	ALA	0	0.062	0.053	49.786	0.000	0.000	0.000	0.000	0.000	0.000
155	A	267	GLU	-1	-0.901	-0.995	44.912	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	268	LYS	1	0.847	0.990	45.579	0.023	0.023	0.000	0.000	0.000	0.000
157	A	269	ARG	1	0.885	0.935	40.534	0.033	0.033	0.000	0.000	0.000	0.000
158	A	270	THR	0	-0.004	-0.021	42.121	0.000	0.000	0.000	0.000	0.000	0.000
159	A	271	GLN	0	-0.007	-0.013	40.848	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	272	LYS	1	0.922	0.966	35.597	0.063	0.063	0.000	0.000	0.000	0.000
161	A	273	GLU	-1	-0.732	-0.853	37.178	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	274	ILE	0	-0.021	-0.005	36.545	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	275	GLY	0	-0.022	-0.036	35.364	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	276	ASP	-1	-0.891	-0.951	33.146	-0.074	-0.074	0.000	0.000	0.000	0.000
165	A	277	ILE	0	-0.012	0.007	31.583	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	278	ALA	0	-0.033	-0.021	30.876	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	279	GLY	0	0.008	0.018	29.554	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	280	VAL	0	-0.111	-0.068	30.511	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	281	ALA	0	0.041	0.019	33.287	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	282	ASP	-1	-0.781	-0.889	35.933	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	283	VAL	0	0.004	0.008	39.265	0.003	0.003	0.000	0.000	0.000	0.000
172	A	284	THR	0	-0.025	-0.031	36.149	0.002	0.002	0.000	0.000	0.000	0.000
173	A	285	ILE	0	-0.012	0.024	37.539	0.002	0.002	0.000	0.000	0.000	0.000
174	A	286	ARG	1	0.966	0.985	40.086	0.043	0.043	0.000	0.000	0.000	0.000
175	A	287	GLN	0	-0.039	-0.037	41.543	0.002	0.002	0.000	0.000	0.000	0.000
176	A	288	SER	0	0.055	0.025	40.174	0.002	0.002	0.000	0.000	0.000	0.000
177	A	289	TYR	0	-0.014	0.002	42.762	0.002	0.002	0.000	0.000	0.000	0.000
178	A	290	ARG	1	0.925	0.948	44.959	0.038	0.038	0.000	0.000	0.000	0.000
179	A	291	LEU	0	-0.054	-0.019	43.609	0.001	0.001	0.000	0.000	0.000	0.000
180	A	292	ILE	0	0.015	-0.002	43.967	0.001	0.001	0.000	0.000	0.000	0.000
181	A	293	TYR	0	0.017	0.015	47.763	0.001	0.001	0.000	0.000	0.000	0.000
182	A	294	PRO	0	-0.010	-0.011	50.336	0.001	0.001	0.000	0.000	0.000	0.000
183	A	295	ARG	1	0.891	0.959	50.701	0.020	0.020	0.000	0.000	0.000	0.000
184	A	296	ALA	0	-0.003	-0.010	50.887	0.001	0.001	0.000	0.000	0.000	0.000
185	A	297	PRO	0	-0.016	-0.009	51.950	0.000	0.000	0.000	0.000	0.000	0.000
186	A	298	ASP	-1	-0.823	-0.916	52.793	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	299	LEU	0	-0.066	-0.015	47.192	0.000	0.000	0.000	0.000	0.000	0.000
188	A	300	PHE	0	-0.008	-0.019	48.880	0.000	0.000	0.000	0.000	0.000	0.000
189	A	301	PRO	0	-0.040	-0.024	48.294	0.000	0.000	0.000	0.000	0.000	0.000
190	A	302	THR	0	0.037	0.047	50.725	0.001	0.001	0.000	0.000	0.000	0.000
191	A	303	ASP	-1	-0.895	-0.942	52.343	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	304	PHE	0	-0.093	-0.069	48.479	0.000	0.000	0.000	0.000	0.000	0.000
193	A	305	LYS	1	0.879	0.941	49.410	0.015	0.015	0.000	0.000	0.000	0.000
194	A	306	PHE	0	0.016	-0.026	52.475	0.000	0.000	0.000	0.000	0.000	0.000
195	A	307	ASP	-1	-0.916	-0.929	52.820	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	308	THR	0	-0.029	-0.013	53.256	0.000	0.000	0.000	0.000	0.000	0.000
197	A	309	PRO	0	0.022	0.027	54.206	0.000	0.000	0.000	0.000	0.000	0.000
198	A	310	VAL	0	0.093	0.018	53.659	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	311	ASP	-1	-0.913	-0.952	55.553	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	312	LYS	1	0.912	0.943	56.822	0.018	0.018	0.000	0.000	0.000	0.000
201	A	313	LEU	0	-0.043	0.002	50.475	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	314	PRO	0	-0.024	-0.002	49.222	0.000	0.000	0.000	0.000	0.000	0.000
203	A	315	GLN	0	0.007	0.004	50.258	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:113:ALA)