FMO DATABASE

FMODB ID: 3QMYL

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	OptHSide
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	-1571585.071942
FMO2-HF: Nuclear repulsion	1499313.849588
FMO2-HF: Total energy	-72271.222354
FMO2-MP2: Total energy	-72481.9541

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.
-6.173	-0.366	1.019	-2.642	-4.184	-0.01

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 : 0.003 / 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	14	ASP	-1	-0.785	-0.907	2.695	-5.950	-2.522	0.549	-1.854	-2.124	-0.008
4	A	15	GLY	0	0.001	-0.012	5.382	0.430	0.499	-0.001	-0.002	-0.065	0.000
5	A	16	VAL	0	-0.005	-0.003	7.669	0.272	0.272	0.000	0.000	0.000	0.000
6	A	17	PHE	0	0.042	0.025	6.895	0.234	0.234	0.000	0.000	0.000	0.000
7	A	18	TYR	0	-0.015	-0.009	3.484	-0.004	0.291	0.006	-0.049	-0.252	0.000
8	A	19	ALA	0	-0.016	0.000	8.693	0.171	0.171	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.773	-0.875	11.942	-0.526	-0.526	0.000	0.000	0.000	0.000
10	A	21	LEU	0	-0.048	-0.023	9.129	0.117	0.117	0.000	0.000	0.000	0.000
11	A	22	ASN	0	-0.003	0.011	12.682	0.110	0.110	0.000	0.000	0.000	0.000
12	A	23	GLU	-1	-0.953	-0.958	14.393	-0.314	-0.314	0.000	0.000	0.000	0.000
13	A	24	PHE	0	-0.042	-0.030	16.211	0.038	0.038	0.000	0.000	0.000	0.000
14	A	25	PHE	0	0.054	0.005	12.973	0.036	0.036	0.000	0.000	0.000	0.000
15	A	26	THR	0	-0.033	-0.016	17.922	0.033	0.033	0.000	0.000	0.000	0.000
16	A	27	ARG	1	0.905	0.953	20.060	0.181	0.181	0.000	0.000	0.000	0.000
17	A	28	GLU	-1	-0.932	-0.952	20.640	-0.096	-0.096	0.000	0.000	0.000	0.000
18	A	29	LEU	0	-0.068	-0.038	18.622	0.020	0.020	0.000	0.000	0.000	0.000
19	A	30	ALA	0	0.017	0.026	22.556	0.006	0.006	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.871	-0.941	25.037	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	32	GLU	-1	-0.866	-0.929	23.186	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	33	GLY	0	-0.015	-0.006	23.355	0.011	0.011	0.000	0.000	0.000	0.000
23	A	34	TYR	0	0.025	-0.006	14.726	0.018	0.018	0.000	0.000	0.000	0.000
24	A	35	SER	0	-0.058	-0.030	17.355	0.000	0.000	0.000	0.000	0.000	0.000
25	A	36	GLY	0	0.011	-0.006	14.203	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	37	VAL	0	-0.037	-0.011	9.620	0.027	0.027	0.000	0.000	0.000	0.000
27	A	38	GLU	-1	-0.878	-0.911	7.010	0.520	0.520	0.000	0.000	0.000	0.000
28	A	39	VAL	0	0.009	-0.007	4.948	-0.103	-0.103	0.000	0.000	0.000	0.000
29	A	40	ARG	1	0.836	0.914	3.596	-1.294	-0.572	0.019	-0.258	-0.483	-0.001
30	A	41	VAL	0	0.014	0.005	2.656	-2.023	-0.923	0.447	-0.474	-1.073	-0.001
31	A	42	THR	0	-0.008	-0.002	4.313	1.228	1.421	-0.001	-0.005	-0.187	0.000
32	A	43	PRO	0	0.044	-0.003	7.411	-0.370	-0.370	0.000	0.000	0.000	0.000
33	A	44	THR	0	-0.033	-0.013	9.537	-0.106	-0.106	0.000	0.000	0.000	0.000
34	A	45	LYS	1	0.899	0.965	9.523	-0.328	-0.328	0.000	0.000	0.000	0.000
35	A	46	THR	0	-0.022	-0.005	6.509	0.120	0.120	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.858	-0.919	7.506	0.765	0.765	0.000	0.000	0.000	0.000
37	A	48	VAL	0	0.027	0.002	7.913	0.038	0.038	0.000	0.000	0.000	0.000
38	A	49	ILE	0	-0.011	0.010	9.667	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	50	ILE	0	0.037	0.017	11.679	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	51	ARG	1	0.856	0.928	10.741	-0.139	-0.139	0.000	0.000	0.000	0.000
41	A	52	ALA	0	0.056	0.033	16.039	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	53	THR	0	-0.008	-0.008	19.715	0.020	0.020	0.000	0.000	0.000	0.000
43	A	54	ARG	1	0.751	0.855	23.007	0.019	0.019	0.000	0.000	0.000	0.000
44	A	55	THR	0	0.039	0.015	20.345	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	56	GLN	0	0.024	0.001	22.994	0.000	0.000	0.000	0.000	0.000	0.000
46	A	57	ASP	-1	-0.802	-0.894	25.762	0.003	0.003	0.000	0.000	0.000	0.000
47	A	58	VAL	0	0.010	0.005	19.482	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	59	LEU	0	-0.010	-0.013	20.692	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	60	GLY	0	0.004	0.006	23.464	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	61	GLU	-1	-0.925	-0.984	27.006	0.032	0.032	0.000	0.000	0.000	0.000
51	A	62	ASN	0	-0.048	-0.020	28.109	0.003	0.003	0.000	0.000	0.000	0.000
52	A	63	GLY	0	0.046	0.030	24.255	0.001	0.001	0.000	0.000	0.000	0.000
53	A	64	ARG	1	0.825	0.909	24.686	0.017	0.017	0.000	0.000	0.000	0.000
54	A	65	ARG	1	0.765	0.877	23.204	0.049	0.049	0.000	0.000	0.000	0.000
55	A	66	ILE	0	0.065	0.033	18.555	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	67	ASN	0	0.014	0.006	20.590	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	68	GLU	-1	-0.816	-0.876	22.232	-0.059	-0.059	0.000	0.000	0.000	0.000
58	A	69	LEU	0	0.028	0.014	18.987	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	70	THR	0	0.003	-0.022	16.601	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	71	LEU	0	-0.024	-0.006	18.016	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	72	LEU	0	-0.018	-0.006	20.664	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	73	VAL	0	0.009	0.005	14.408	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	74	GLN	0	0.006	0.002	16.663	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.928	0.966	17.655	0.128	0.128	0.000	0.000	0.000	0.000
65	A	76	ARG	1	0.780	0.886	16.550	0.412	0.412	0.000	0.000	0.000	0.000
66	A	77	PHE	0	-0.006	-0.020	13.665	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	78	LYS	1	0.899	0.962	14.699	0.244	0.244	0.000	0.000	0.000	0.000
68	A	79	TYR	0	0.064	0.046	8.292	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	80	ALA	0	-0.004	-0.001	15.021	0.044	0.044	0.000	0.000	0.000	0.000
70	A	81	PRO	0	0.028	0.010	16.287	0.010	0.010	0.000	0.000	0.000	0.000
71	A	82	GLY	0	0.033	0.031	17.284	0.012	0.012	0.000	0.000	0.000	0.000
72	A	83	THR	0	-0.077	-0.066	12.248	0.027	0.027	0.000	0.000	0.000	0.000
73	A	84	ILE	0	-0.001	0.004	10.422	0.008	0.008	0.000	0.000	0.000	0.000
74	A	85	VAL	0	-0.028	-0.005	12.322	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	86	LEU	0	0.005	0.008	12.894	0.015	0.015	0.000	0.000	0.000	0.000
76	A	87	TYR	0	-0.025	-0.012	12.539	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	88	ALA	0	0.012	-0.003	15.327	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.907	-0.955	13.745	0.327	0.327	0.000	0.000	0.000	0.000
79	A	90	ARG	1	0.912	0.960	17.445	-0.100	-0.100	0.000	0.000	0.000	0.000
80	A	91	VAL	0	0.004	0.006	16.395	0.019	0.019	0.000	0.000	0.000	0.000
81	A	92	GLN	0	-0.036	-0.021	19.764	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	93	ASP	-1	-0.784	-0.897	20.777	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.985	0.982	17.969	0.016	0.016	0.000	0.000	0.000	0.000
84	A	95	GLY	0	0.009	0.005	21.587	0.003	0.003	0.000	0.000	0.000	0.000
85	A	96	LEU	0	0.003	-0.004	24.557	0.001	0.001	0.000	0.000	0.000	0.000
86	A	97	SER	0	-0.033	-0.002	23.764	0.008	0.008	0.000	0.000	0.000	0.000
87	A	98	ALA	0	0.035	0.003	25.838	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	99	VAL	0	0.022	0.005	24.429	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	100	ALA	0	0.027	0.015	21.503	0.001	0.001	0.000	0.000	0.000	0.000
90	A	101	GLN	0	0.008	-0.019	22.766	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	102	ALA	0	0.003	0.015	25.511	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	103	GLU	-1	-0.790	-0.872	21.659	0.048	0.048	0.000	0.000	0.000	0.000
93	A	104	SER	0	-0.026	-0.001	22.501	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	105	MET	0	-0.038	-0.022	23.441	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	106	LYS	1	0.861	0.912	24.058	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	107	PHE	0	0.015	0.012	19.594	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	108	LYS	1	0.893	0.935	23.132	0.041	0.041	0.000	0.000	0.000	0.000
98	A	109	LEU	0	-0.020	-0.013	25.817	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.042	-0.012	25.522	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	ASN	0	-0.056	-0.029	22.764	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	112	GLY	0	0.017	0.024	26.246	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	113	LEU	0	-0.033	0.001	26.940	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	114	ALA	0	-0.001	-0.010	29.829	0.006	0.006	0.000	0.000	0.000	0.000
104	A	115	ILE	0	0.097	0.029	32.281	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	116	ARG	1	0.944	0.979	33.278	0.031	0.031	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.959	0.981	30.974	0.056	0.056	0.000	0.000	0.000	0.000
107	A	118	ALA	0	0.017	0.015	28.839	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	119	ALA	0	0.026	0.003	29.309	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	120	TYR	0	-0.001	-0.003	31.429	0.000	0.000	0.000	0.000	0.000	0.000
110	A	121	GLY	0	0.020	0.023	27.626	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	122	VAL	0	-0.010	-0.011	26.038	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	123	VAL	0	0.038	0.007	27.931	0.000	0.000	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.796	0.871	27.395	0.093	0.093	0.000	0.000	0.000	0.000
114	A	125	TYR	0	0.016	0.010	21.214	0.002	0.002	0.000	0.000	0.000	0.000
115	A	126	VAL	0	0.001	0.008	26.320	0.000	0.000	0.000	0.000	0.000	0.000
116	A	127	MET	0	-0.042	-0.018	28.228	0.003	0.003	0.000	0.000	0.000	0.000
117	A	128	GLU	-1	-0.836	-0.874	26.020	-0.097	-0.097	0.000	0.000	0.000	0.000
118	A	129	SER	0	-0.034	-0.030	24.870	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	130	GLY	0	0.006	0.016	26.580	0.005	0.005	0.000	0.000	0.000	0.000
120	A	131	ALA	0	-0.033	-0.006	29.994	0.006	0.006	0.000	0.000	0.000	0.000
121	A	132	LYS	1	0.950	0.967	31.835	0.013	0.013	0.000	0.000	0.000	0.000
122	A	133	GLY	0	0.030	0.000	34.757	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	134	CYS	0	-0.064	-0.013	31.454	0.002	0.002	0.000	0.000	0.000	0.000
124	A	135	GLU	-1	-0.878	-0.947	34.202	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	136	VAL	0	-0.023	-0.009	31.453	0.003	0.003	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.017	-0.005	34.308	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	138	VAL	0	-0.005	0.013	33.500	0.003	0.003	0.000	0.000	0.000	0.000
128	A	139	SER	0	0.021	0.000	36.214	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	140	GLY	0	0.031	0.018	38.008	0.002	0.002	0.000	0.000	0.000	0.000
130	A	141	LYS	1	0.894	0.945	40.458	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	142	LEU	0	-0.001	0.009	38.032	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	143	ARG	1	0.806	0.871	40.942	0.010	0.010	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.017	0.015	44.081	0.002	0.002	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.025	0.004	47.007	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	146	ARG	1	0.989	0.991	49.846	0.004	0.004	0.000	0.000	0.000	0.000
136	A	147	ALA	0	0.032	0.034	52.415	0.001	0.001	0.000	0.000	0.000	0.000
137	A	148	LYS	1	1.015	0.990	48.927	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	149	ALA	0	0.006	-0.008	47.754	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	MET	0	0.006	0.022	48.302	0.001	0.001	0.000	0.000	0.000	0.000
140	A	151	LYS	1	0.867	0.930	43.191	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	152	PHE	0	0.012	-0.006	42.876	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	153	ALA	0	0.039	-0.001	40.776	0.002	0.002	0.000	0.000	0.000	0.000
143	A	154	ASP	-1	-0.815	-0.840	38.639	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	155	GLY	0	0.034	0.010	38.379	0.001	0.001	0.000	0.000	0.000	0.000
145	A	156	PHE	0	-0.041	-0.039	35.763	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	157	LEU	0	0.042	0.020	36.782	0.001	0.001	0.000	0.000	0.000	0.000
147	A	158	ILE	0	-0.014	-0.001	34.894	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	159	HIS	0	-0.016	-0.008	37.746	0.003	0.003	0.000	0.000	0.000	0.000
149	A	160	SER	0	0.028	0.013	38.798	0.001	0.001	0.000	0.000	0.000	0.000
150	A	161	GLY	0	0.007	0.016	41.195	0.000	0.000	0.000	0.000	0.000	0.000
151	A	162	GLN	0	-0.039	-0.031	44.687	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	PRO	0	0.100	0.030	48.108	0.001	0.001	0.000	0.000	0.000	0.000
153	A	164	VAL	0	0.015	0.004	51.143	0.001	0.001	0.000	0.000	0.000	0.000
154	A	165	ASN	0	-0.028	-0.028	47.476	0.001	0.001	0.000	0.000	0.000	0.000
155	A	166	ASP	-1	-0.878	-0.911	50.692	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	167	PHE	0	-0.071	-0.050	52.920	0.000	0.000	0.000	0.000	0.000	0.000
157	A	168	ILE	0	-0.060	-0.013	50.830	0.001	0.001	0.000	0.000	0.000	0.000
158	A	169	ASP	-1	-0.770	-0.825	54.515	0.002	0.002	0.000	0.000	0.000	0.000
159	A	170	THR	0	-0.081	-0.061	52.294	0.001	0.001	0.000	0.000	0.000	0.000
160	A	171	ALA	0	0.033	0.026	55.618	0.000	0.000	0.000	0.000	0.000	0.000
161	A	172	THR	0	0.001	-0.015	53.435	0.001	0.001	0.000	0.000	0.000	0.000
162	A	173	ARG	1	0.902	0.949	56.845	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	174	HIS	0	0.045	0.027	55.495	0.000	0.000	0.000	0.000	0.000	0.000
164	A	175	VAL	0	0.011	0.003	59.133	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	176	LEU	0	0.025	0.018	60.977	0.001	0.001	0.000	0.000	0.000	0.000
166	A	177	MET	0	0.011	0.006	62.172	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	ARG	1	0.976	0.972	63.448	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	179	GLN	0	0.001	0.001	59.137	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	GLY	0	0.060	0.039	58.800	0.001	0.001	0.000	0.000	0.000	0.000
170	A	181	VAL	0	-0.049	-0.024	57.263	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	182	LEU	0	0.007	0.014	56.756	0.001	0.001	0.000	0.000	0.000	0.000
172	A	183	GLY	0	0.021	0.018	54.840	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	184	ILE	0	-0.004	-0.004	55.913	0.000	0.000	0.000	0.000	0.000	0.000
174	A	185	LYS	1	0.922	0.952	50.693	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	186	VAL	0	0.013	0.009	55.351	0.000	0.000	0.000	0.000	0.000	0.000
176	A	187	LYS	1	0.959	0.968	48.432	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	188	ILE	0	0.035	0.021	55.540	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	MET	0	0.001	0.008	52.018	0.000	0.000	0.000	0.000	0.000	0.000
179	A	190	ARG	1	0.821	0.878	56.778	0.000	0.000	0.000	0.000	0.000	0.000
180	A	191	ASP	-1	-0.777	-0.891	58.625	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	192	PRO	0	0.066	0.024	57.265	0.000	0.000	0.000	0.000	0.000	0.000
182	A	193	ALA	0	-0.070	-0.033	60.364	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	194	LYS	1	0.861	0.916	62.980	0.001	0.001	0.000	0.000	0.000	0.000
184	A	195	SER	0	-0.025	-0.009	62.749	0.000	0.000	0.000	0.000	0.000	0.000
185	A	196	ARG	1	0.931	0.982	61.721	0.007	0.007	0.000	0.000	0.000	0.000
186	A	197	THR	0	0.035	0.007	64.668	0.001	0.001	0.000	0.000	0.000	0.000
187	A	198	GLY	0	-0.021	0.012	67.403	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:12:VAL)