FMO DATABASE

FMODB ID: LJV89

Calculation Name: 4BSZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BSZ

Chain ID: A

ChEMBL ID:

UniProt ID: P05750

Base Structure: X-ray

Registration Date: 2023-03-14

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	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1576081.90964
FMO2-HF: Nuclear repulsion	1503810.241271
FMO2-HF: Total energy	-72271.668369
FMO2-MP2: Total energy	-72482.476973

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:12:VAL)

Summations of interaction energy for fragment #1(A:12: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.
-6.872	-0.742	2.24	-3.209	-5.161	-0.014

Interaction energy analysis for fragmet #1(A:12:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.002

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	14	ASP	-1	-0.773	-0.890	2.576	-5.804	-2.647	0.890	-1.887	-2.160	-0.012
4	A	15	GLY	0	0.002	-0.003	5.265	0.409	0.473	-0.001	-0.002	-0.061	0.000
5	A	16	VAL	0	-0.012	-0.008	7.822	0.252	0.252	0.000	0.000	0.000	0.000
6	A	17	PHE	0	0.037	0.012	6.795	0.215	0.215	0.000	0.000	0.000	0.000
7	A	18	TYR	0	0.002	-0.005	3.382	0.015	0.352	0.013	-0.058	-0.292	0.000
8	A	19	ALA	0	-0.023	-0.003	8.391	0.210	0.210	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.779	-0.875	11.895	-0.588	-0.588	0.000	0.000	0.000	0.000
10	A	21	LEU	0	-0.036	-0.017	8.921	0.130	0.130	0.000	0.000	0.000	0.000
11	A	22	ASN	0	0.009	0.028	12.433	0.130	0.130	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.952	-0.963	14.134	-0.335	-0.335	0.000	0.000	0.000	0.000
13	A	24	PHE	0	-0.034	-0.025	15.940	0.045	0.045	0.000	0.000	0.000	0.000
14	A	25	PHE	0	0.043	-0.002	12.772	0.039	0.039	0.000	0.000	0.000	0.000
15	A	26	THR	0	-0.023	-0.023	17.608	0.038	0.038	0.000	0.000	0.000	0.000
16	A	27	ARG	1	0.860	0.933	19.794	0.187	0.187	0.000	0.000	0.000	0.000
17	A	28	GLU	-1	-0.914	-0.938	20.589	-0.106	-0.106	0.000	0.000	0.000	0.000
18	A	29	LEU	0	-0.053	-0.026	18.303	0.019	0.019	0.000	0.000	0.000	0.000
19	A	30	ALA	0	0.030	0.023	22.270	0.008	0.008	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.856	-0.940	24.704	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	32	GLU	-1	-0.851	-0.918	22.988	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	33	GLY	0	-0.011	0.008	23.597	0.012	0.012	0.000	0.000	0.000	0.000
23	A	34	TYR	0	-0.003	-0.027	14.724	0.019	0.019	0.000	0.000	0.000	0.000
24	A	35	SER	0	-0.033	-0.027	17.869	0.001	0.001	0.000	0.000	0.000	0.000
25	A	36	GLY	0	-0.020	-0.010	14.199	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	37	VAL	0	-0.012	0.001	9.616	0.024	0.024	0.000	0.000	0.000	0.000
27	A	38	GLU	-1	-0.833	-0.888	6.508	0.620	0.620	0.000	0.000	0.000	0.000
28	A	39	VAL	0	-0.012	-0.003	4.948	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	40	ARG	1	0.816	0.894	3.248	-1.830	-0.865	0.052	-0.371	-0.646	-0.002
30	A	41	VAL	0	0.015	0.003	2.365	-2.733	-1.343	1.287	-0.884	-1.793	0.000
31	A	42	THR	0	-0.008	-0.001	4.334	1.370	1.587	-0.001	-0.007	-0.209	0.000
32	A	43	PRO	0	0.038	-0.008	7.072	-0.470	-0.470	0.000	0.000	0.000	0.000
33	A	44	THR	0	-0.032	-0.016	9.370	-0.111	-0.111	0.000	0.000	0.000	0.000
34	A	45	LYS	1	0.883	0.953	9.004	-0.393	-0.393	0.000	0.000	0.000	0.000
35	A	46	THR	0	-0.003	0.011	5.946	0.243	0.243	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.851	-0.908	7.262	0.883	0.883	0.000	0.000	0.000	0.000
37	A	48	VAL	0	0.010	-0.014	7.663	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	49	ILE	0	-0.012	0.002	9.763	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	50	ILE	0	0.036	0.021	11.680	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	51	ARG	1	0.784	0.875	10.098	-0.205	-0.205	0.000	0.000	0.000	0.000
41	A	52	ALA	0	0.048	0.031	15.763	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	53	THR	0	-0.017	-0.005	19.472	0.024	0.024	0.000	0.000	0.000	0.000
43	A	54	ARG	1	0.733	0.843	22.787	0.017	0.017	0.000	0.000	0.000	0.000
44	A	55	THR	0	0.068	0.022	20.051	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	56	GLN	0	0.025	0.012	22.751	0.001	0.001	0.000	0.000	0.000	0.000
46	A	57	ASP	-1	-0.800	-0.887	25.406	0.009	0.009	0.000	0.000	0.000	0.000
47	A	58	VAL	0	0.027	0.009	19.062	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	59	LEU	0	-0.015	-0.005	20.885	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	60	GLY	0	0.032	0.010	23.269	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	61	GLU	-1	-0.896	-0.960	26.770	0.042	0.042	0.000	0.000	0.000	0.000
51	A	62	ASN	0	-0.063	-0.033	28.393	0.003	0.003	0.000	0.000	0.000	0.000
52	A	63	GLY	0	0.033	0.034	24.253	0.005	0.005	0.000	0.000	0.000	0.000
53	A	64	ARG	1	0.798	0.871	23.911	0.016	0.016	0.000	0.000	0.000	0.000
54	A	65	ARG	1	0.731	0.856	22.831	0.049	0.049	0.000	0.000	0.000	0.000
55	A	66	ILE	0	0.074	0.035	17.941	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	67	ASN	0	0.010	0.010	19.839	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	68	GLU	-1	-0.811	-0.863	21.633	-0.062	-0.062	0.000	0.000	0.000	0.000
58	A	69	LEU	0	0.017	0.007	18.603	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	70	THR	0	-0.009	-0.017	16.247	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	71	LEU	0	-0.012	-0.010	17.670	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	72	LEU	0	-0.007	0.004	20.314	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	73	VAL	0	0.025	0.014	13.625	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	74	GLN	0	0.015	-0.002	16.107	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.902	0.954	17.192	0.135	0.135	0.000	0.000	0.000	0.000
65	A	76	ARG	1	0.765	0.868	16.248	0.447	0.447	0.000	0.000	0.000	0.000
66	A	77	PHE	0	0.008	-0.006	13.264	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	78	LYS	1	0.912	0.962	14.268	0.259	0.259	0.000	0.000	0.000	0.000
68	A	79	TYR	0	0.045	0.038	7.427	0.008	0.008	0.000	0.000	0.000	0.000
69	A	80	ALA	0	0.023	0.015	14.197	0.053	0.053	0.000	0.000	0.000	0.000
70	A	81	PRO	0	0.003	-0.009	15.691	0.014	0.014	0.000	0.000	0.000	0.000
71	A	82	GLY	0	0.047	0.046	16.497	0.017	0.017	0.000	0.000	0.000	0.000
72	A	83	THR	0	-0.066	-0.050	11.590	0.034	0.034	0.000	0.000	0.000	0.000
73	A	84	ILE	0	-0.019	-0.007	10.029	0.025	0.025	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.017	-0.004	11.629	0.006	0.006	0.000	0.000	0.000	0.000
75	A	86	LEU	0	0.001	0.010	12.146	0.017	0.017	0.000	0.000	0.000	0.000
76	A	87	TYR	0	-0.013	-0.011	12.287	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	88	ALA	0	0.013	-0.003	15.164	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.849	-0.917	13.057	0.379	0.379	0.000	0.000	0.000	0.000
79	A	90	ARG	1	0.883	0.944	16.829	-0.107	-0.107	0.000	0.000	0.000	0.000
80	A	91	VAL	0	-0.018	-0.007	16.296	0.019	0.019	0.000	0.000	0.000	0.000
81	A	92	GLN	0	-0.020	-0.008	19.740	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	93	ASP	-1	-0.738	-0.865	20.421	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.952	0.963	17.763	0.021	0.021	0.000	0.000	0.000	0.000
84	A	95	GLY	0	0.029	0.019	21.259	0.000	0.000	0.000	0.000	0.000	0.000
85	A	96	LEU	0	-0.003	-0.012	24.417	0.004	0.004	0.000	0.000	0.000	0.000
86	A	97	SER	0	-0.039	-0.021	23.577	0.006	0.006	0.000	0.000	0.000	0.000
87	A	98	ALA	0	0.040	0.007	25.563	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	99	VAL	0	-0.002	0.000	24.589	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	100	ALA	0	0.015	0.008	21.407	0.002	0.002	0.000	0.000	0.000	0.000
90	A	101	GLN	0	0.024	-0.012	22.641	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	102	ALA	0	0.007	0.016	25.458	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	103	GLU	-1	-0.789	-0.871	21.392	0.044	0.044	0.000	0.000	0.000	0.000
93	A	104	SER	0	-0.029	-0.003	22.544	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	105	MET	0	-0.039	-0.019	23.485	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	106	LYS	1	0.849	0.898	24.077	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	107	PHE	0	0.043	0.017	19.511	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	108	LYS	1	0.876	0.948	22.954	0.041	0.041	0.000	0.000	0.000	0.000
98	A	109	LEU	0	-0.025	-0.016	25.853	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.027	-0.013	25.493	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	ASN	0	-0.045	-0.018	22.395	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	112	GLY	0	0.009	0.018	26.104	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	113	LEU	0	-0.041	-0.014	26.756	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.007	-0.006	29.573	0.006	0.006	0.000	0.000	0.000	0.000
104	A	115	ILE	0	0.073	0.021	32.615	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	116	ARG	1	0.945	0.982	33.096	0.033	0.033	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.955	0.983	30.951	0.059	0.059	0.000	0.000	0.000	0.000
107	A	118	ALA	0	0.029	0.015	28.722	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	119	ALA	0	0.008	0.006	29.170	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	120	TYR	0	0.012	-0.001	31.414	0.000	0.000	0.000	0.000	0.000	0.000
110	A	121	GLY	0	0.016	0.018	27.818	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	122	VAL	0	-0.020	-0.012	26.081	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	123	VAL	0	0.030	-0.004	27.913	0.000	0.000	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.782	0.856	27.379	0.100	0.100	0.000	0.000	0.000	0.000
114	A	125	TYR	0	0.025	0.022	21.250	0.004	0.004	0.000	0.000	0.000	0.000
115	A	126	VAL	0	0.006	0.003	26.444	0.000	0.000	0.000	0.000	0.000	0.000
116	A	127	MET	0	-0.032	-0.014	28.300	0.004	0.004	0.000	0.000	0.000	0.000
117	A	128	GLU	-1	-0.829	-0.867	26.227	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	129	SER	0	-0.034	-0.028	24.865	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	130	GLY	0	0.016	0.018	26.581	0.005	0.005	0.000	0.000	0.000	0.000
120	A	131	ALA	0	-0.030	-0.005	30.048	0.006	0.006	0.000	0.000	0.000	0.000
121	A	132	LYS	1	0.924	0.959	31.664	0.015	0.015	0.000	0.000	0.000	0.000
122	A	133	GLY	0	-0.005	-0.018	34.529	0.000	0.000	0.000	0.000	0.000	0.000
123	A	134	CYS	0	-0.046	0.001	31.452	0.001	0.001	0.000	0.000	0.000	0.000
124	A	135	GLU	-1	-0.854	-0.910	34.004	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	136	VAL	0	-0.007	0.000	31.232	0.003	0.003	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.010	-0.004	34.180	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	138	VAL	0	-0.001	0.013	33.377	0.003	0.003	0.000	0.000	0.000	0.000
128	A	139	SER	0	0.010	0.000	36.120	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	140	GLY	0	0.052	0.028	38.036	0.002	0.002	0.000	0.000	0.000	0.000
130	A	141	LYS	1	0.879	0.927	40.489	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	142	LEU	0	-0.020	-0.002	38.019	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	143	ARG	1	0.805	0.871	41.054	0.011	0.011	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.030	0.022	44.267	0.002	0.002	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.018	-0.003	47.077	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	146	ARG	1	0.980	0.991	50.028	0.005	0.005	0.000	0.000	0.000	0.000
136	A	147	ALA	0	0.051	0.038	52.672	0.001	0.001	0.000	0.000	0.000	0.000
137	A	148	LYS	1	1.026	1.002	49.422	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	149	ALA	0	0.031	0.020	48.111	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	MET	0	-0.004	0.019	48.210	0.002	0.002	0.000	0.000	0.000	0.000
140	A	151	LYS	1	0.845	0.904	43.421	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	152	PHE	0	0.022	0.004	43.039	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	153	ALA	0	0.030	-0.005	40.865	0.002	0.002	0.000	0.000	0.000	0.000
143	A	154	ASP	-1	-0.804	-0.844	38.633	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	155	GLY	0	0.024	0.006	38.093	0.001	0.001	0.000	0.000	0.000	0.000
145	A	156	PHE	0	-0.034	-0.035	35.718	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	157	LEU	0	0.033	0.022	36.449	0.001	0.001	0.000	0.000	0.000	0.000
147	A	158	ILE	0	0.004	-0.002	34.975	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	159	HIS	0	-0.007	-0.010	37.706	0.004	0.004	0.000	0.000	0.000	0.000
149	A	160	SER	0	-0.009	-0.017	39.181	0.002	0.002	0.000	0.000	0.000	0.000
150	A	161	GLY	0	0.003	0.007	41.064	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	162	GLN	0	-0.001	-0.009	44.660	0.000	0.000	0.000	0.000	0.000	0.000
152	A	163	PRO	0	0.068	0.033	48.105	0.001	0.001	0.000	0.000	0.000	0.000
153	A	164	VAL	0	0.027	0.017	51.306	0.000	0.000	0.000	0.000	0.000	0.000
154	A	165	ASN	0	-0.041	-0.048	47.395	0.001	0.001	0.000	0.000	0.000	0.000
155	A	166	ASP	-1	-0.861	-0.919	50.807	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	167	PHE	0	-0.054	-0.041	52.829	0.000	0.000	0.000	0.000	0.000	0.000
157	A	168	ILE	0	-0.080	-0.022	50.689	0.001	0.001	0.000	0.000	0.000	0.000
158	A	169	ASP	-1	-0.769	-0.830	54.225	0.002	0.002	0.000	0.000	0.000	0.000
159	A	170	THR	0	-0.094	-0.070	52.209	0.002	0.002	0.000	0.000	0.000	0.000
160	A	171	ALA	0	0.028	0.021	55.578	0.000	0.000	0.000	0.000	0.000	0.000
161	A	172	THR	0	0.003	-0.014	53.606	0.001	0.001	0.000	0.000	0.000	0.000
162	A	173	ARG	1	0.897	0.947	56.934	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	174	HIS	0	0.052	0.025	55.562	0.000	0.000	0.000	0.000	0.000	0.000
164	A	175	VAL	0	0.003	0.004	59.164	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	176	LEU	0	0.029	0.023	61.151	0.001	0.001	0.000	0.000	0.000	0.000
166	A	177	MET	0	0.024	0.009	62.182	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	ARG	1	0.970	0.969	63.416	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	179	GLN	0	0.010	0.010	59.132	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	GLY	0	0.050	0.036	58.875	0.002	0.002	0.000	0.000	0.000	0.000
170	A	181	VAL	0	-0.048	-0.028	57.593	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	182	LEU	0	0.001	0.012	56.931	0.001	0.001	0.000	0.000	0.000	0.000
172	A	183	GLY	0	0.023	0.018	54.916	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	184	ILE	0	-0.002	-0.004	55.963	0.000	0.000	0.000	0.000	0.000	0.000
174	A	185	LYS	1	0.899	0.946	51.066	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	186	VAL	0	0.026	0.021	55.197	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	LYS	1	0.964	0.961	48.676	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	188	ILE	0	0.029	0.012	55.710	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	MET	0	-0.020	0.011	52.185	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	190	ARG	1	0.848	0.904	56.875	0.000	0.000	0.000	0.000	0.000	0.000
180	A	191	ASP	-1	-0.770	-0.890	58.493	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	192	PRO	0	0.046	0.022	57.130	0.000	0.000	0.000	0.000	0.000	0.000
182	A	193	ALA	0	-0.044	-0.020	60.331	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	194	LYS	1	0.874	0.928	62.747	0.001	0.001	0.000	0.000	0.000	0.000
184	A	195	SER	0	-0.002	-0.013	62.573	0.000	0.000	0.000	0.000	0.000	0.000
185	A	196	ARG	1	0.893	0.963	62.007	0.007	0.007	0.000	0.000	0.000	0.000
186	A	197	THR	0	0.031	0.012	64.668	0.001	0.001	0.000	0.000	0.000	0.000
187	A	198	GLY	0	-0.030	0.002	67.369	-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:12:VAL)