FMO DATABASE

FMODB ID: 4N77N

Calculation Name: 1VOL-A-Xray307

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	204
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2249202.963103
FMO2-HF: Nuclear repulsion	2168497.861676
FMO2-HF: Total energy	-80705.101427
FMO2-MP2: Total energy	-80936.237354

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.
-6.504	-2.088	1.396	-2.229	-3.582	-0.008

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 : 0.013 / q_NPA : 0.004

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	0.030	0.013	3.818	-3.315	-1.360	-0.010	-0.987	-0.957	0.001
4	A	116	ASN	0	-0.007	-0.043	2.903	-1.022	-0.325	0.053	-0.211	-0.539	0.000
5	A	117	ALA	0	0.061	0.037	4.192	-0.440	-0.160	0.001	-0.081	-0.201	0.000
6	A	118	PHE	0	0.030	-0.006	5.505	0.290	0.290	0.000	0.000	0.000	0.000
7	A	119	LYS	1	0.879	0.983	6.113	-0.680	-0.680	0.000	0.000	0.000	0.000
8	A	120	GLU	-1	-0.852	-0.915	8.528	-0.421	-0.421	0.000	0.000	0.000	0.000
9	A	121	ILE	0	-0.058	-0.014	9.668	0.066	0.066	0.000	0.000	0.000	0.000
10	A	122	THR	0	-0.028	-0.012	11.737	0.048	0.048	0.000	0.000	0.000	0.000
11	A	123	THR	0	0.077	0.042	13.121	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	124	MET	0	-0.087	-0.062	11.560	0.030	0.030	0.000	0.000	0.000	0.000
13	A	125	ALA	0	-0.023	-0.027	15.708	0.024	0.024	0.000	0.000	0.000	0.000
14	A	126	ASP	-1	-0.876	-0.938	17.734	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	127	ARG	1	0.915	0.964	17.826	0.159	0.159	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	-0.027	-0.013	22.353	0.006	0.006	0.000	0.000	0.000	0.000
18	A	130	LEU	0	-0.057	-0.028	19.220	0.010	0.010	0.000	0.000	0.000	0.000
19	A	131	PRO	0	0.016	0.017	21.512	0.005	0.005	0.000	0.000	0.000	0.000
20	A	132	ARG	1	1.018	0.983	17.581	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	133	ASN	0	0.066	0.038	20.204	0.000	0.000	0.000	0.000	0.000	0.000
22	A	134	LYS	1	0.966	0.982	20.021	0.025	0.025	0.000	0.000	0.000	0.000
23	A	135	VAL	0	-0.022	-0.010	16.155	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	136	ASP	-1	-0.901	-0.947	15.644	0.162	0.162	0.000	0.000	0.000	0.000
25	A	137	ARG	1	0.967	0.979	15.728	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	138	THR	0	-0.061	-0.030	13.777	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	139	ASN	0	0.010	0.008	11.470	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	140	ASN	0	0.010	0.001	11.786	0.027	0.027	0.000	0.000	0.000	0.000
29	A	141	LEU	0	-0.007	0.014	13.996	0.005	0.005	0.000	0.000	0.000	0.000
30	A	142	PHE	0	0.009	-0.012	4.867	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	143	ARG	1	0.849	0.911	8.708	-0.700	-0.700	0.000	0.000	0.000	0.000
32	A	144	GLN	0	0.098	0.051	9.961	0.036	0.036	0.000	0.000	0.000	0.000
33	A	145	ALA	0	-0.016	0.015	10.021	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	146	TYR	0	-0.177	-0.120	2.865	-0.568	0.032	0.150	-0.218	-0.531	0.001
35	A	147	GLU	-1	-0.799	-0.899	8.336	0.565	0.565	0.000	0.000	0.000	0.000
36	A	148	GLN	0	0.076	0.056	11.337	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	149	LYS	1	0.832	0.926	7.015	0.160	0.160	0.000	0.000	0.000	0.000
38	A	150	SER	0	0.042	0.009	11.522	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	151	LEU	0	-0.029	-0.023	9.765	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	152	LYS	1	0.922	0.938	9.414	0.060	0.060	0.000	0.000	0.000	0.000
41	A	153	GLY	0	0.064	0.048	8.796	-0.069	-0.069	0.000	0.000	0.000	0.000
42	A	154	ARG	1	0.799	0.908	9.913	0.257	0.257	0.000	0.000	0.000	0.000
43	A	155	ALA	0	0.102	0.038	7.925	-0.106	-0.106	0.000	0.000	0.000	0.000
44	A	156	ASN	0	0.076	0.033	2.485	-2.114	-1.230	1.202	-0.732	-1.354	-0.010
45	A	157	ASP	-1	-0.752	-0.897	5.846	-0.702	-0.702	0.000	0.000	0.000	0.000
46	A	158	ALA	0	-0.056	-0.015	8.367	0.174	0.174	0.000	0.000	0.000	0.000
47	A	159	ILE	0	-0.024	-0.024	6.586	0.118	0.118	0.000	0.000	0.000	0.000
48	A	160	ALA	0	0.042	0.039	8.461	0.107	0.107	0.000	0.000	0.000	0.000
49	A	161	SER	0	0.023	0.011	10.303	0.118	0.118	0.000	0.000	0.000	0.000
50	A	162	ALA	0	-0.018	-0.015	13.503	0.052	0.052	0.000	0.000	0.000	0.000
51	A	163	CYS	0	0.080	0.053	11.873	0.061	0.061	0.000	0.000	0.000	0.000
52	A	164	LEU	0	-0.009	0.008	14.261	0.051	0.051	0.000	0.000	0.000	0.000
53	A	165	TYR	0	-0.088	-0.040	16.196	0.003	0.003	0.000	0.000	0.000	0.000
54	A	166	ILE	0	-0.052	-0.038	16.574	0.017	0.017	0.000	0.000	0.000	0.000
55	A	167	ALA	0	0.048	0.032	17.502	0.017	0.017	0.000	0.000	0.000	0.000
56	A	168	CYS	0	-0.096	-0.037	19.431	0.012	0.012	0.000	0.000	0.000	0.000
57	A	169	ARG	1	0.940	0.944	22.254	0.071	0.071	0.000	0.000	0.000	0.000
58	A	170	GLN	0	-0.010	0.016	20.936	0.009	0.009	0.000	0.000	0.000	0.000
59	A	171	GLU	-1	-0.882	-0.940	22.453	0.026	0.026	0.000	0.000	0.000	0.000
60	A	172	GLY	0	0.026	0.031	25.222	0.003	0.003	0.000	0.000	0.000	0.000
61	A	173	VAL	0	-0.027	-0.010	26.314	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	174	PRO	0	0.047	0.029	24.702	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	175	ARG	1	0.962	0.946	21.735	0.071	0.071	0.000	0.000	0.000	0.000
64	A	176	THR	0	0.012	0.014	24.267	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	177	PHE	0	0.007	-0.014	20.029	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	178	LYS	1	0.863	0.896	21.857	0.077	0.077	0.000	0.000	0.000	0.000
67	A	179	GLU	-1	-0.743	-0.851	23.186	-0.082	-0.082	0.000	0.000	0.000	0.000
68	A	180	ILE	0	0.020	0.023	17.229	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	181	CYS	0	-0.031	-0.028	18.437	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	182	ALA	0	-0.015	0.015	19.032	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	183	VAL	0	-0.054	-0.011	17.057	0.010	0.010	0.000	0.000	0.000	0.000
72	A	184	SER	0	-0.064	-0.035	14.180	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	185	ARG	1	1.001	1.017	9.850	0.513	0.513	0.000	0.000	0.000	0.000
74	A	186	ILE	0	-0.037	-0.008	11.279	0.025	0.025	0.000	0.000	0.000	0.000
75	A	187	SER	0	0.028	-0.005	15.259	0.040	0.040	0.000	0.000	0.000	0.000
76	A	188	LYS	1	1.057	1.013	18.305	0.109	0.109	0.000	0.000	0.000	0.000
77	A	189	LYS	1	0.915	0.954	20.099	0.160	0.160	0.000	0.000	0.000	0.000
78	A	190	GLU	-1	-0.739	-0.860	14.495	-0.264	-0.264	0.000	0.000	0.000	0.000
79	A	191	ILE	0	0.070	0.074	15.702	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	192	GLY	0	0.008	-0.005	16.907	0.023	0.023	0.000	0.000	0.000	0.000
81	A	193	ARG	1	0.827	0.901	17.482	0.184	0.184	0.000	0.000	0.000	0.000
82	A	194	CYS	0	0.033	-0.008	13.061	0.006	0.006	0.000	0.000	0.000	0.000
83	A	195	PHE	0	0.045	0.042	15.156	0.015	0.015	0.000	0.000	0.000	0.000
84	A	196	LYS	1	0.916	0.948	17.429	0.132	0.132	0.000	0.000	0.000	0.000
85	A	197	LEU	0	-0.057	-0.033	14.573	0.010	0.010	0.000	0.000	0.000	0.000
86	A	198	ILE	0	0.035	0.012	12.484	0.009	0.009	0.000	0.000	0.000	0.000
87	A	199	LEU	0	-0.041	0.002	15.896	0.019	0.019	0.000	0.000	0.000	0.000
88	A	200	LYS	1	0.907	0.951	19.468	0.082	0.082	0.000	0.000	0.000	0.000
89	A	201	ALA	0	-0.023	0.008	15.511	0.009	0.009	0.000	0.000	0.000	0.000
90	A	202	LEU	0	0.021	0.005	14.808	0.012	0.012	0.000	0.000	0.000	0.000
91	A	203	GLU	-1	-0.915	-0.930	18.177	0.036	0.036	0.000	0.000	0.000	0.000
92	A	204	THR	0	-0.037	-0.022	20.705	0.006	0.006	0.000	0.000	0.000	0.000
93	A	205	SER	0	-0.034	-0.043	22.177	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	206	VAL	0	-0.070	-0.058	22.787	0.004	0.004	0.000	0.000	0.000	0.000
95	A	207	ASP	-1	-0.794	-0.905	25.625	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	208	LEU	0	-0.053	-0.024	28.398	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	209	ILE	0	-0.117	-0.018	26.188	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	210	THR	0	0.009	-0.008	30.440	0.001	0.001	0.000	0.000	0.000	0.000
99	A	211	THR	0	0.066	0.009	33.800	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	212	GLY	0	-0.012	0.010	35.534	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	213	ASP	-1	-0.816	-0.917	30.958	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	214	PHE	0	-0.087	-0.054	28.010	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	215	MET	0	-0.034	0.000	32.314	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	216	SER	0	0.022	0.035	33.302	0.000	0.000	0.000	0.000	0.000	0.000
105	A	217	ARG	1	0.845	0.907	27.511	0.057	0.057	0.000	0.000	0.000	0.000
106	A	218	PHE	0	0.025	0.020	29.695	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	219	CYS	0	0.023	0.010	33.714	0.000	0.000	0.000	0.000	0.000	0.000
108	A	220	SER	0	0.004	-0.004	33.502	0.002	0.002	0.000	0.000	0.000	0.000
109	A	221	ASN	0	-0.042	-0.018	29.595	0.003	0.003	0.000	0.000	0.000	0.000
110	A	222	LEU	0	0.007	0.004	33.891	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	223	CYS	0	-0.040	0.001	37.000	0.002	0.002	0.000	0.000	0.000	0.000
112	A	224	LEU	0	-0.018	0.008	38.924	0.002	0.002	0.000	0.000	0.000	0.000
113	A	225	PRO	0	0.035	0.020	40.856	0.001	0.001	0.000	0.000	0.000	0.000
114	A	226	LYS	1	0.994	0.985	42.310	0.012	0.012	0.000	0.000	0.000	0.000
115	A	227	GLN	0	-0.012	-0.018	43.327	0.001	0.001	0.000	0.000	0.000	0.000
116	A	228	VAL	0	0.092	0.049	42.561	0.000	0.000	0.000	0.000	0.000	0.000
117	A	229	GLN	0	0.034	0.012	38.438	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	230	MET	0	-0.029	-0.027	40.773	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	231	ALA	0	0.060	0.031	43.788	0.000	0.000	0.000	0.000	0.000	0.000
120	A	232	ALA	0	0.033	0.029	41.383	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	233	THR	0	-0.065	-0.060	40.029	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	234	HIS	0	-0.026	-0.013	41.650	0.002	0.002	0.000	0.000	0.000	0.000
123	A	235	ILE	0	0.001	0.028	44.727	0.000	0.000	0.000	0.000	0.000	0.000
124	A	236	ALA	0	-0.015	-0.027	40.164	0.000	0.000	0.000	0.000	0.000	0.000
125	A	237	ARG	1	0.927	0.967	41.910	0.014	0.014	0.000	0.000	0.000	0.000
126	A	238	LYS	1	0.956	0.982	42.762	0.015	0.015	0.000	0.000	0.000	0.000
127	A	239	ALA	0	0.005	0.004	43.223	0.000	0.000	0.000	0.000	0.000	0.000
128	A	240	VAL	0	-0.056	-0.033	39.924	0.000	0.000	0.000	0.000	0.000	0.000
129	A	241	GLU	-1	-0.909	-0.950	43.104	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	242	LEU	0	-0.050	-0.032	45.717	0.001	0.001	0.000	0.000	0.000	0.000
131	A	243	ASP	-1	-0.916	-0.961	44.359	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	244	LEU	0	-0.019	0.007	45.933	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	245	VAL	0	-0.094	-0.059	41.517	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	246	PRO	0	0.087	0.040	41.367	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	247	GLY	0	0.043	0.030	38.938	0.000	0.000	0.000	0.000	0.000	0.000
136	A	248	ARG	1	0.831	0.928	37.605	0.037	0.037	0.000	0.000	0.000	0.000
137	A	249	SER	0	0.018	0.008	31.957	0.001	0.001	0.000	0.000	0.000	0.000
138	A	250	PRO	0	0.120	0.047	32.254	0.000	0.000	0.000	0.000	0.000	0.000
139	A	251	ILE	0	0.001	0.016	29.563	0.001	0.001	0.000	0.000	0.000	0.000
140	A	252	SER	0	-0.043	-0.028	33.515	0.000	0.000	0.000	0.000	0.000	0.000
141	A	253	VAL	0	0.035	0.032	36.420	0.002	0.002	0.000	0.000	0.000	0.000
142	A	254	ALA	0	0.034	0.012	35.652	0.002	0.002	0.000	0.000	0.000	0.000
143	A	255	ALA	0	0.018	-0.001	35.803	0.002	0.002	0.000	0.000	0.000	0.000
144	A	256	ALA	0	-0.012	-0.019	37.740	0.002	0.002	0.000	0.000	0.000	0.000
145	A	257	ALA	0	0.011	-0.004	41.118	0.002	0.002	0.000	0.000	0.000	0.000
146	A	258	ILE	0	0.002	-0.012	37.141	0.002	0.002	0.000	0.000	0.000	0.000
147	A	259	TYR	0	-0.007	-0.018	41.298	0.000	0.000	0.000	0.000	0.000	0.000
148	A	260	MET	0	-0.003	0.000	43.395	0.002	0.002	0.000	0.000	0.000	0.000
149	A	261	ALA	0	-0.011	0.001	44.160	0.001	0.001	0.000	0.000	0.000	0.000
150	A	262	SER	0	-0.021	-0.006	43.504	0.001	0.001	0.000	0.000	0.000	0.000
151	A	263	GLN	0	-0.024	-0.016	45.597	0.002	0.002	0.000	0.000	0.000	0.000
152	A	264	ALA	0	0.035	0.024	48.184	0.001	0.001	0.000	0.000	0.000	0.000
153	A	265	SER	0	-0.060	-0.038	47.797	0.002	0.002	0.000	0.000	0.000	0.000
154	A	266	ALA	0	0.058	0.049	49.787	0.000	0.000	0.000	0.000	0.000	0.000
155	A	267	GLU	-1	-0.899	-0.990	44.911	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	268	LYS	1	0.852	0.991	45.578	0.022	0.022	0.000	0.000	0.000	0.000
157	A	269	ARG	1	0.891	0.937	40.533	0.031	0.031	0.000	0.000	0.000	0.000
158	A	270	THR	0	-0.011	-0.024	42.122	0.000	0.000	0.000	0.000	0.000	0.000
159	A	271	GLN	0	-0.008	-0.011	40.848	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	272	LYS	1	0.919	0.966	35.597	0.059	0.059	0.000	0.000	0.000	0.000
161	A	273	GLU	-1	-0.733	-0.853	37.178	-0.042	-0.042	0.000	0.000	0.000	0.000
162	A	274	ILE	0	-0.024	-0.006	36.545	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	275	GLY	0	-0.025	-0.038	35.364	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	276	ASP	-1	-0.880	-0.943	33.146	-0.070	-0.070	0.000	0.000	0.000	0.000
165	A	277	ILE	0	-0.012	0.005	31.584	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	278	ALA	0	-0.035	-0.022	30.875	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	279	GLY	0	-0.001	0.013	29.553	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	280	VAL	0	-0.102	-0.063	30.510	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	281	ALA	0	0.039	0.018	33.287	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	282	ASP	-1	-0.776	-0.891	35.933	-0.052	-0.052	0.000	0.000	0.000	0.000
171	A	283	VAL	0	-0.001	0.007	39.267	0.003	0.003	0.000	0.000	0.000	0.000
172	A	284	THR	0	-0.031	-0.033	36.150	0.002	0.002	0.000	0.000	0.000	0.000
173	A	285	ILE	0	-0.009	0.026	37.540	0.002	0.002	0.000	0.000	0.000	0.000
174	A	286	ARG	1	0.953	0.982	40.085	0.040	0.040	0.000	0.000	0.000	0.000
175	A	287	GLN	0	-0.035	-0.033	41.543	0.002	0.002	0.000	0.000	0.000	0.000
176	A	288	SER	0	0.058	0.028	40.174	0.002	0.002	0.000	0.000	0.000	0.000
177	A	289	TYR	0	-0.012	0.001	42.763	0.002	0.002	0.000	0.000	0.000	0.000
178	A	290	ARG	1	0.923	0.948	44.960	0.035	0.035	0.000	0.000	0.000	0.000
179	A	291	LEU	0	-0.059	-0.023	43.610	0.001	0.001	0.000	0.000	0.000	0.000
180	A	292	ILE	0	0.018	0.000	43.968	0.001	0.001	0.000	0.000	0.000	0.000
181	A	293	TYR	0	0.018	0.016	47.763	0.001	0.001	0.000	0.000	0.000	0.000
182	A	294	PRO	0	-0.006	-0.009	50.335	0.001	0.001	0.000	0.000	0.000	0.000
183	A	295	ARG	1	0.898	0.960	50.701	0.019	0.019	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	-0.023	-0.010	51.949	0.000	0.000	0.000	0.000	0.000	0.000
186	A	298	ASP	-1	-0.824	-0.917	52.793	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	299	LEU	0	-0.070	-0.016	47.191	0.000	0.000	0.000	0.000	0.000	0.000
188	A	300	PHE	0	-0.007	-0.019	48.881	0.000	0.000	0.000	0.000	0.000	0.000
189	A	301	PRO	0	-0.045	-0.024	48.293	0.001	0.001	0.000	0.000	0.000	0.000
190	A	302	THR	0	0.037	0.049	50.724	0.001	0.001	0.000	0.000	0.000	0.000
191	A	303	ASP	-1	-0.896	-0.943	52.342	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	304	PHE	0	-0.080	-0.064	48.478	0.000	0.000	0.000	0.000	0.000	0.000
193	A	305	LYS	1	0.877	0.941	49.410	0.014	0.014	0.000	0.000	0.000	0.000
194	A	306	PHE	0	0.008	-0.025	52.475	0.000	0.000	0.000	0.000	0.000	0.000
195	A	307	ASP	-1	-0.914	-0.931	52.820	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	308	THR	0	-0.026	-0.014	53.256	0.000	0.000	0.000	0.000	0.000	0.000
197	A	309	PRO	0	0.021	0.025	54.206	0.000	0.000	0.000	0.000	0.000	0.000
198	A	310	VAL	0	0.086	0.020	53.657	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	311	ASP	-1	-0.916	-0.954	55.552	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	312	LYS	1	0.913	0.940	56.822	0.017	0.017	0.000	0.000	0.000	0.000
201	A	313	LEU	0	-0.040	0.003	50.473	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	314	PRO	0	-0.015	-0.001	49.222	0.000	0.000	0.000	0.000	0.000	0.000
203	A	315	GLN	0	0.075	0.034	51.001	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1	NME	0	-0.069	-0.031	48.927	-0.001	-0.001	0.000	0.000	0.000	0.000

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