FMO DATABASE

FMODB ID: ZVVZN

Calculation Name: 4U0Q-B-Xray372

Preferred Name: Basigin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4U0Q

Chain ID: B

ChEMBL ID: CHEMBL3580492

UniProt ID: P35613

Base Structure: X-ray

Registration Date: 2023-09-21

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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1586711.056502
FMO2-HF: Nuclear repulsion	1516032.574291
FMO2-HF: Total energy	-70678.482211
FMO2-MP2: Total energy	-70881.255949

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(B:23:ALA)

Summations of interaction energy for fragment #1(B:23: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.
-3.498	-1.445	-0.011	-1.048	-0.992	0.002

Interaction energy analysis for fragmet #1(B:23:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.019

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	B	25	THR	0	-0.037	-0.027	3.831	-0.931	0.617	-0.016	-0.924	-0.608	0.002
4	B	26	VAL	0	-0.010	-0.002	6.523	0.390	0.390	0.000	0.000	0.000	0.000
5	B	27	PHE	0	-0.025	-0.014	8.777	0.027	0.027	0.000	0.000	0.000	0.000
6	B	28	THR	0	0.040	0.007	12.377	0.104	0.104	0.000	0.000	0.000	0.000
7	B	29	THR	0	-0.057	-0.030	14.897	-0.010	-0.010	0.000	0.000	0.000	0.000
8	B	30	VAL	0	0.008	0.015	18.669	0.019	0.019	0.000	0.000	0.000	0.000
9	B	31	GLU	-1	-0.912	-0.956	21.977	-0.144	-0.144	0.000	0.000	0.000	0.000
10	B	32	ASP	-1	-0.858	-0.940	24.956	-0.081	-0.081	0.000	0.000	0.000	0.000
11	B	33	LEU	0	-0.078	-0.046	26.891	0.004	0.004	0.000	0.000	0.000	0.000
12	B	34	GLY	0	-0.048	-0.009	30.524	0.009	0.009	0.000	0.000	0.000	0.000
13	B	35	SER	0	-0.026	-0.002	33.558	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	36	LYS	1	0.924	0.955	29.360	0.025	0.025	0.000	0.000	0.000	0.000
15	B	37	ILE	0	0.049	0.034	24.695	-0.005	-0.005	0.000	0.000	0.000	0.000
16	B	38	LEU	0	-0.040	-0.012	22.437	0.014	0.014	0.000	0.000	0.000	0.000
17	B	39	LEU	0	-0.013	0.009	19.288	-0.021	-0.021	0.000	0.000	0.000	0.000
18	B	40	THR	0	-0.009	-0.030	17.735	0.023	0.023	0.000	0.000	0.000	0.000
19	B	41	CYS	0	-0.088	-0.017	12.553	-0.032	-0.032	0.000	0.000	0.000	0.000
20	B	42	SER	0	0.016	0.003	12.750	0.107	0.107	0.000	0.000	0.000	0.000
21	B	43	LEU	0	-0.055	-0.012	5.181	-0.164	-0.164	0.000	0.000	0.000	0.000
22	B	44	ASN	0	-0.023	-0.012	8.283	0.320	0.320	0.000	0.000	0.000	0.000
23	B	45	ASP	-1	-0.869	-0.951	6.397	-1.959	-1.959	0.000	0.000	0.000	0.000
24	B	46	SER	0	-0.018	-0.006	3.606	-0.222	-0.045	0.007	-0.081	-0.103	0.000
25	B	47	ALA	0	0.001	-0.001	3.844	-0.295	-0.136	0.000	-0.021	-0.137	0.000
26	B	48	THR	0	-0.075	-0.033	4.779	-0.698	-0.644	-0.001	-0.003	-0.049	0.000
27	B	49	GLU	-1	-0.822	-0.923	7.149	0.184	0.184	0.000	0.000	0.000	0.000
28	B	50	VAL	0	-0.080	-0.031	9.353	0.049	0.049	0.000	0.000	0.000	0.000
29	B	51	THR	0	-0.068	-0.037	11.359	-0.055	-0.055	0.000	0.000	0.000	0.000
30	B	52	GLY	0	0.066	0.031	13.935	-0.054	-0.054	0.000	0.000	0.000	0.000
31	B	53	HIS	1	0.727	0.868	13.326	-0.118	-0.118	0.000	0.000	0.000	0.000
32	B	54	ARG	1	0.853	0.916	14.907	-0.231	-0.231	0.000	0.000	0.000	0.000
33	B	55	TRP	0	0.060	0.031	15.659	-0.031	-0.031	0.000	0.000	0.000	0.000
34	B	56	LEU	0	-0.053	-0.041	16.081	0.025	0.025	0.000	0.000	0.000	0.000
35	B	57	LYS	1	0.977	0.999	19.369	0.031	0.031	0.000	0.000	0.000	0.000
36	B	58	GLY	0	0.008	0.009	21.634	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	59	GLY	0	-0.015	0.012	22.153	0.013	0.013	0.000	0.000	0.000	0.000
38	B	60	VAL	0	-0.045	-0.042	19.669	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	61	VAL	0	0.004	0.010	21.654	0.003	0.003	0.000	0.000	0.000	0.000
40	B	62	LEU	0	0.025	0.017	20.574	0.000	0.000	0.000	0.000	0.000	0.000
41	B	63	LYS	1	0.904	0.941	18.709	-0.157	-0.157	0.000	0.000	0.000	0.000
42	B	64	GLU	-1	-0.826	-0.895	18.268	0.114	0.114	0.000	0.000	0.000	0.000
43	B	65	ASP	-1	-0.868	-0.949	17.852	0.247	0.247	0.000	0.000	0.000	0.000
44	B	66	ALA	0	-0.019	-0.005	18.328	0.030	0.030	0.000	0.000	0.000	0.000
45	B	67	LEU	0	-0.030	-0.011	19.006	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	68	PRO	0	0.066	0.048	15.371	0.013	0.013	0.000	0.000	0.000	0.000
47	B	69	GLY	0	0.025	0.010	14.699	-0.051	-0.051	0.000	0.000	0.000	0.000
48	B	70	GLN	0	0.026	-0.003	10.274	-0.028	-0.028	0.000	0.000	0.000	0.000
49	B	71	LYS	1	0.934	0.976	12.355	0.066	0.066	0.000	0.000	0.000	0.000
50	B	72	THR	0	-0.017	0.007	14.132	0.041	0.041	0.000	0.000	0.000	0.000
51	B	73	GLU	-1	-0.882	-0.952	16.769	-0.106	-0.106	0.000	0.000	0.000	0.000
52	B	74	PHE	0	0.007	-0.003	19.917	0.026	0.026	0.000	0.000	0.000	0.000
53	B	75	LYS	1	0.950	0.979	21.885	0.014	0.014	0.000	0.000	0.000	0.000
54	B	76	VAL	0	-0.005	0.005	23.839	0.008	0.008	0.000	0.000	0.000	0.000
55	B	77	ASP	-1	-0.831	-0.923	26.686	-0.032	-0.032	0.000	0.000	0.000	0.000
56	B	78	SER	0	0.008	-0.016	29.916	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	79	ASP	-1	-0.923	-0.951	31.810	-0.040	-0.040	0.000	0.000	0.000	0.000
58	B	80	ASP	-1	-0.901	-0.951	27.866	-0.031	-0.031	0.000	0.000	0.000	0.000
59	B	81	GLN	0	-0.098	-0.030	26.982	-0.012	-0.012	0.000	0.000	0.000	0.000
60	B	82	TRP	0	-0.089	-0.061	26.686	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	83	GLY	0	-0.008	-0.001	24.523	0.010	0.010	0.000	0.000	0.000	0.000
62	B	84	GLU	-1	-0.935	-0.976	18.042	-0.192	-0.192	0.000	0.000	0.000	0.000
63	B	85	TYR	0	-0.040	-0.035	19.124	0.026	0.026	0.000	0.000	0.000	0.000
64	B	86	SER	0	-0.007	-0.008	14.633	-0.026	-0.026	0.000	0.000	0.000	0.000
65	B	88	VAL	0	-0.007	-0.027	11.186	-0.040	-0.040	0.000	0.000	0.000	0.000
66	B	89	PHE	0	-0.003	-0.012	8.667	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	90	LEU	0	-0.052	-0.012	9.907	0.111	0.111	0.000	0.000	0.000	0.000
68	B	91	PRO	0	0.040	0.020	9.779	-0.047	-0.047	0.000	0.000	0.000	0.000
69	B	92	GLU	-1	-0.846	-0.923	9.138	0.526	0.526	0.000	0.000	0.000	0.000
70	B	93	PRO	0	-0.048	-0.026	6.249	0.055	0.055	0.000	0.000	0.000	0.000
71	B	94	MET	0	-0.011	-0.008	4.817	0.019	0.019	0.000	0.000	0.000	0.000
72	B	95	GLY	0	0.053	0.025	4.486	-0.407	-0.292	-0.001	-0.019	-0.095	0.000
73	B	96	THR	0	-0.059	-0.029	6.155	0.167	0.167	0.000	0.000	0.000	0.000
74	B	97	ALA	0	0.005	0.012	8.372	-0.182	-0.182	0.000	0.000	0.000	0.000
75	B	98	ASN	0	0.042	0.018	11.154	0.087	0.087	0.000	0.000	0.000	0.000
76	B	99	ILE	0	0.002	0.001	14.700	-0.039	-0.039	0.000	0.000	0.000	0.000
77	B	100	GLN	0	-0.010	-0.003	17.660	0.045	0.045	0.000	0.000	0.000	0.000
78	B	101	LEU	0	-0.006	0.012	20.444	-0.009	-0.009	0.000	0.000	0.000	0.000
79	B	102	HIS	0	0.029	-0.006	23.347	0.020	0.020	0.000	0.000	0.000	0.000
80	B	103	GLY	0	0.038	0.011	25.989	0.007	0.007	0.000	0.000	0.000	0.000
81	B	104	PRO	0	0.015	0.020	28.607	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	105	PRO	0	-0.059	-0.020	31.673	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	106	ARG	1	0.946	0.971	32.675	0.063	0.063	0.000	0.000	0.000	0.000
84	B	107	VAL	0	-0.088	-0.038	35.056	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	108	LYS	1	0.963	0.980	36.902	0.043	0.043	0.000	0.000	0.000	0.000
86	B	109	ALA	0	0.058	0.030	40.326	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	110	VAL	0	-0.105	-0.044	41.969	0.000	0.000	0.000	0.000	0.000	0.000
88	B	111	LYS	1	0.960	0.970	43.521	0.026	0.026	0.000	0.000	0.000	0.000
89	B	112	SER	0	0.055	0.028	45.287	0.000	0.000	0.000	0.000	0.000	0.000
90	B	113	SER	0	-0.028	0.009	47.743	0.001	0.001	0.000	0.000	0.000	0.000
91	B	114	GLU	-1	-0.894	-0.961	50.173	-0.030	-0.030	0.000	0.000	0.000	0.000
92	B	115	HIS	0	-0.033	-0.019	53.555	0.000	0.000	0.000	0.000	0.000	0.000
93	B	116	ILE	0	-0.004	0.012	54.460	0.000	0.000	0.000	0.000	0.000	0.000
94	B	117	ASN	0	0.016	-0.019	58.654	0.002	0.002	0.000	0.000	0.000	0.000
95	B	118	GLU	-1	-0.909	-0.953	62.091	-0.018	-0.018	0.000	0.000	0.000	0.000
96	B	119	GLY	0	-0.038	-0.016	64.561	0.000	0.000	0.000	0.000	0.000	0.000
97	B	120	GLU	-1	-0.943	-0.974	60.098	-0.025	-0.025	0.000	0.000	0.000	0.000
98	B	121	THR	0	-0.002	-0.007	56.287	0.000	0.000	0.000	0.000	0.000	0.000
99	B	122	ALA	0	-0.039	-0.009	55.380	0.000	0.000	0.000	0.000	0.000	0.000
100	B	123	MET	0	-0.010	-0.009	48.474	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	124	LEU	0	0.011	0.026	49.792	0.000	0.000	0.000	0.000	0.000	0.000
102	B	125	VAL	0	0.000	-0.005	43.746	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	126	CYS	0	-0.081	-0.011	42.712	0.001	0.001	0.000	0.000	0.000	0.000
104	B	127	LYS	1	0.959	0.979	37.750	0.050	0.050	0.000	0.000	0.000	0.000
105	B	128	SER	0	-0.057	-0.060	35.491	0.001	0.001	0.000	0.000	0.000	0.000
106	B	129	GLU	-1	-0.952	-0.980	31.204	-0.075	-0.075	0.000	0.000	0.000	0.000
107	B	130	SER	0	-0.013	0.014	30.485	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	131	VAL	0	0.035	0.025	26.451	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	132	PRO	0	-0.001	-0.011	28.162	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	133	PRO	0	0.015	0.020	30.380	0.007	0.007	0.000	0.000	0.000	0.000
111	B	134	VAL	0	-0.028	-0.019	33.332	0.001	0.001	0.000	0.000	0.000	0.000
112	B	135	THR	0	-0.078	-0.032	36.654	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	136	ASP	-1	-0.866	-0.928	38.735	-0.066	-0.066	0.000	0.000	0.000	0.000
114	B	137	TRP	0	-0.036	-0.028	39.101	0.002	0.002	0.000	0.000	0.000	0.000
115	B	138	ALA	0	-0.009	0.004	44.135	0.001	0.001	0.000	0.000	0.000	0.000
116	B	139	TRP	0	0.019	-0.013	46.601	0.002	0.002	0.000	0.000	0.000	0.000
117	B	140	TYR	0	0.026	0.016	48.092	0.000	0.000	0.000	0.000	0.000	0.000
118	B	141	LYS	1	0.889	0.963	52.380	0.023	0.023	0.000	0.000	0.000	0.000
119	B	142	ILE	0	-0.055	-0.036	50.459	0.000	0.000	0.000	0.000	0.000	0.000
120	B	143	THR	0	-0.036	-0.026	54.937	0.001	0.001	0.000	0.000	0.000	0.000
121	B	144	ASP	-1	-0.936	-0.967	57.055	-0.017	-0.017	0.000	0.000	0.000	0.000
122	B	145	SER	0	-0.065	-0.017	57.887	0.000	0.000	0.000	0.000	0.000	0.000
123	B	146	GLU	-1	-0.912	-0.970	55.850	-0.026	-0.026	0.000	0.000	0.000	0.000
124	B	147	ASP	-1	-0.860	-0.916	51.790	-0.027	-0.027	0.000	0.000	0.000	0.000
125	B	148	LYS	1	0.964	0.988	55.082	0.025	0.025	0.000	0.000	0.000	0.000
126	B	149	ALA	0	0.017	-0.012	53.628	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	150	LEU	0	-0.059	-0.012	53.733	0.001	0.001	0.000	0.000	0.000	0.000
128	B	151	MET	0	0.004	0.000	51.664	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	152	ASN	0	0.046	0.010	52.707	0.001	0.001	0.000	0.000	0.000	0.000
130	B	153	GLY	0	0.020	0.006	54.726	0.000	0.000	0.000	0.000	0.000	0.000
131	B	154	SER	0	-0.031	-0.008	57.847	0.001	0.001	0.000	0.000	0.000	0.000
132	B	155	GLU	-1	-0.955	-1.008	59.657	-0.025	-0.025	0.000	0.000	0.000	0.000
133	B	156	SER	0	-0.029	-0.019	61.950	0.001	0.001	0.000	0.000	0.000	0.000
134	B	157	ARG	1	0.865	0.924	60.706	0.025	0.025	0.000	0.000	0.000	0.000
135	B	158	PHE	0	0.014	0.032	56.473	0.000	0.000	0.000	0.000	0.000	0.000
136	B	159	PHE	0	0.012	0.016	54.575	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	160	VAL	0	0.006	-0.007	48.646	0.000	0.000	0.000	0.000	0.000	0.000
138	B	161	SER	0	-0.015	0.015	47.773	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	162	SER	0	0.013	-0.010	43.984	0.001	0.001	0.000	0.000	0.000	0.000
140	B	163	SER	0	-0.011	0.007	41.039	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	164	GLN	0	0.045	0.004	34.958	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	165	GLY	0	0.036	0.027	36.510	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	166	ARG	1	0.858	0.925	37.417	0.057	0.057	0.000	0.000	0.000	0.000
144	B	167	SER	0	0.039	0.034	40.906	0.000	0.000	0.000	0.000	0.000	0.000
145	B	168	GLU	-1	-0.886	-0.954	44.485	-0.046	-0.046	0.000	0.000	0.000	0.000
146	B	169	LEU	0	0.002	-0.001	47.838	0.000	0.000	0.000	0.000	0.000	0.000
147	B	170	HIS	0	-0.010	-0.008	50.521	0.002	0.002	0.000	0.000	0.000	0.000
148	B	171	ILE	0	-0.026	0.003	54.255	0.000	0.000	0.000	0.000	0.000	0.000
149	B	172	GLU	-1	-0.922	-0.969	57.580	-0.031	-0.031	0.000	0.000	0.000	0.000
150	B	173	ASN	0	0.009	0.004	60.292	0.000	0.000	0.000	0.000	0.000	0.000
151	B	174	LEU	0	-0.054	-0.017	58.719	0.001	0.001	0.000	0.000	0.000	0.000
152	B	175	ASN	0	0.071	0.037	62.741	0.000	0.000	0.000	0.000	0.000	0.000
153	B	176	MET	0	-0.015	-0.024	63.939	0.000	0.000	0.000	0.000	0.000	0.000
154	B	177	GLU	-1	-0.967	-0.975	65.863	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	178	ALA	0	-0.013	-0.010	63.434	0.000	0.000	0.000	0.000	0.000	0.000
156	B	179	ASP	-1	-0.781	-0.882	60.001	-0.024	-0.024	0.000	0.000	0.000	0.000
157	B	180	PRO	0	-0.033	0.000	59.080	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	181	GLY	0	0.027	0.004	57.900	0.001	0.001	0.000	0.000	0.000	0.000
159	B	182	GLN	0	-0.028	-0.016	52.710	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	183	TYR	0	0.008	0.004	51.790	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	184	ARG	1	0.911	0.952	47.120	0.028	0.028	0.000	0.000	0.000	0.000
162	B	186	ASN	0	0.023	-0.007	43.351	0.002	0.002	0.000	0.000	0.000	0.000
163	B	187	GLY	0	0.003	0.009	40.331	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	188	THR	0	0.002	-0.020	39.115	0.002	0.002	0.000	0.000	0.000	0.000
165	B	189	SER	0	-0.011	-0.006	34.221	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	190	SER	0	0.032	0.008	32.086	0.003	0.003	0.000	0.000	0.000	0.000
167	B	191	LYS	1	0.925	0.971	27.968	0.107	0.107	0.000	0.000	0.000	0.000
168	B	192	GLY	0	0.058	0.034	33.043	0.004	0.004	0.000	0.000	0.000	0.000
169	B	193	SER	0	-0.003	-0.022	36.278	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	194	ASP	-1	-0.794	-0.862	37.565	-0.041	-0.041	0.000	0.000	0.000	0.000
171	B	195	GLN	0	-0.039	-0.032	39.614	0.001	0.001	0.000	0.000	0.000	0.000
172	B	196	ALA	0	-0.001	-0.005	41.996	0.001	0.001	0.000	0.000	0.000	0.000
173	B	197	ILE	0	-0.025	-0.019	44.104	0.000	0.000	0.000	0.000	0.000	0.000
174	B	198	ILE	0	-0.036	-0.013	46.571	0.001	0.001	0.000	0.000	0.000	0.000
175	B	199	THR	0	-0.038	-0.029	49.619	0.001	0.001	0.000	0.000	0.000	0.000
176	B	200	LEU	0	0.007	0.002	53.011	0.000	0.000	0.000	0.000	0.000	0.000
177	B	201	ARG	1	0.911	0.948	55.792	0.016	0.016	0.000	0.000	0.000	0.000
178	B	202	VAL	0	0.047	0.026	58.736	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	203	ARG	1	0.926	0.979	59.537	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:23:ALA)