FMO DATABASE

FMODB ID: QVVLY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1593207.10528
FMO2-HF: Nuclear repulsion	1522526.619889
FMO2-HF: Total energy	-70680.485391
FMO2-MP2: Total energy	-70883.309078

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.
-3.694	-1.189	-0.003	-1.282	-1.22	0.004

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 : -0.001 / q_NPA : -0.006

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	-0.065	-0.043	3.875	-0.874	1.015	-0.008	-1.144	-0.737	0.004
4	B	26	VAL	0	-0.016	-0.004	6.378	0.258	0.258	0.000	0.000	0.000	0.000
5	B	27	PHE	0	0.009	0.009	8.733	0.148	0.148	0.000	0.000	0.000	0.000
6	B	28	THR	0	0.021	0.008	12.057	0.093	0.093	0.000	0.000	0.000	0.000
7	B	29	THR	0	-0.078	-0.049	14.699	-0.007	-0.007	0.000	0.000	0.000	0.000
8	B	30	VAL	0	0.010	0.008	18.485	0.019	0.019	0.000	0.000	0.000	0.000
9	B	31	GLU	-1	-0.850	-0.902	21.675	-0.213	-0.213	0.000	0.000	0.000	0.000
10	B	32	ASP	-1	-0.851	-0.923	24.852	-0.088	-0.088	0.000	0.000	0.000	0.000
11	B	33	LEU	0	-0.059	-0.039	27.119	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	34	GLY	0	-0.028	-0.006	30.719	0.007	0.007	0.000	0.000	0.000	0.000
13	B	35	SER	0	-0.041	-0.028	32.667	0.005	0.005	0.000	0.000	0.000	0.000
14	B	36	LYS	1	0.817	0.909	29.688	0.044	0.044	0.000	0.000	0.000	0.000
15	B	37	ILE	0	0.036	0.023	24.721	-0.006	-0.006	0.000	0.000	0.000	0.000
16	B	38	LEU	0	-0.065	-0.028	22.654	0.016	0.016	0.000	0.000	0.000	0.000
17	B	39	LEU	0	-0.016	0.005	19.385	-0.014	-0.014	0.000	0.000	0.000	0.000
18	B	40	THR	0	-0.006	-0.046	16.938	0.015	0.015	0.000	0.000	0.000	0.000
19	B	41	CYS	0	-0.107	-0.041	12.533	-0.017	-0.017	0.000	0.000	0.000	0.000
20	B	42	SER	0	0.009	-0.012	12.673	0.098	0.098	0.000	0.000	0.000	0.000
21	B	43	LEU	0	-0.039	0.000	5.249	-0.141	-0.141	0.000	0.000	0.000	0.000
22	B	44	ASN	0	0.024	0.020	8.792	0.179	0.179	0.000	0.000	0.000	0.000
23	B	45	ASP	-1	-0.891	-0.966	6.746	-2.339	-2.339	0.000	0.000	0.000	0.000
24	B	46	SER	0	-0.013	-0.013	3.741	-1.233	-1.150	0.003	-0.050	-0.036	0.000
25	B	47	ALA	0	-0.019	-0.008	3.597	0.303	0.599	0.004	-0.059	-0.241	0.000
26	B	48	THR	0	-0.046	-0.022	4.918	0.494	0.494	0.000	0.000	0.000	0.000
27	B	49	GLU	-1	-0.792	-0.883	7.192	-0.364	-0.364	0.000	0.000	0.000	0.000
28	B	50	VAL	0	-0.056	-0.025	9.970	0.169	0.169	0.000	0.000	0.000	0.000
29	B	51	THR	0	-0.062	-0.044	11.139	-0.019	-0.019	0.000	0.000	0.000	0.000
30	B	52	GLY	0	0.020	0.012	13.705	-0.028	-0.028	0.000	0.000	0.000	0.000
31	B	53	HIS	1	0.784	0.869	13.188	0.075	0.075	0.000	0.000	0.000	0.000
32	B	54	ARG	1	0.773	0.842	14.562	-0.226	-0.226	0.000	0.000	0.000	0.000
33	B	55	TRP	0	0.052	0.029	15.532	-0.019	-0.019	0.000	0.000	0.000	0.000
34	B	56	LEU	0	-0.053	-0.037	16.068	0.027	0.027	0.000	0.000	0.000	0.000
35	B	57	LYS	1	0.858	0.955	19.488	0.006	0.006	0.000	0.000	0.000	0.000
36	B	58	GLY	0	0.010	0.017	21.067	-0.003	-0.003	0.000	0.000	0.000	0.000
37	B	59	GLY	0	-0.001	0.006	22.387	0.017	0.017	0.000	0.000	0.000	0.000
38	B	60	VAL	0	-0.034	-0.033	19.992	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	61	VAL	0	-0.009	-0.003	21.367	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	62	LEU	0	0.014	0.010	20.847	-0.008	-0.008	0.000	0.000	0.000	0.000
41	B	63	LYS	1	0.823	0.878	18.706	-0.121	-0.121	0.000	0.000	0.000	0.000
42	B	64	GLU	-1	-0.812	-0.877	18.194	0.003	0.003	0.000	0.000	0.000	0.000
43	B	65	ASP	-1	-0.812	-0.899	17.722	0.148	0.148	0.000	0.000	0.000	0.000
44	B	66	ALA	0	-0.008	-0.003	18.561	0.023	0.023	0.000	0.000	0.000	0.000
45	B	67	LEU	0	-0.033	-0.008	18.750	-0.015	-0.015	0.000	0.000	0.000	0.000
46	B	68	PRO	0	0.032	0.026	15.223	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	69	GLY	0	0.016	0.012	14.239	-0.022	-0.022	0.000	0.000	0.000	0.000
48	B	70	GLN	0	-0.002	-0.016	10.690	0.030	0.030	0.000	0.000	0.000	0.000
49	B	71	LYS	1	0.825	0.914	12.420	0.161	0.161	0.000	0.000	0.000	0.000
50	B	72	THR	0	-0.011	-0.001	14.177	0.057	0.057	0.000	0.000	0.000	0.000
51	B	73	GLU	-1	-0.834	-0.915	16.644	-0.189	-0.189	0.000	0.000	0.000	0.000
52	B	74	PHE	0	0.004	0.005	19.638	0.027	0.027	0.000	0.000	0.000	0.000
53	B	75	LYS	1	0.949	0.974	21.822	0.066	0.066	0.000	0.000	0.000	0.000
54	B	76	VAL	0	0.004	0.011	24.012	0.011	0.011	0.000	0.000	0.000	0.000
55	B	77	ASP	-1	-0.756	-0.869	26.942	-0.045	-0.045	0.000	0.000	0.000	0.000
56	B	78	SER	0	0.060	0.002	30.158	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	79	ASP	-1	-0.919	-0.938	31.919	-0.033	-0.033	0.000	0.000	0.000	0.000
58	B	80	ASP	-1	-0.847	-0.927	28.214	-0.015	-0.015	0.000	0.000	0.000	0.000
59	B	81	GLN	0	-0.092	-0.033	26.989	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	82	TRP	0	-0.079	-0.060	26.995	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	83	GLY	0	0.007	0.004	24.885	0.007	0.007	0.000	0.000	0.000	0.000
62	B	84	GLU	-1	-0.862	-0.920	17.802	-0.078	-0.078	0.000	0.000	0.000	0.000
63	B	85	TYR	0	0.000	-0.007	19.273	0.023	0.023	0.000	0.000	0.000	0.000
64	B	86	SER	0	-0.026	-0.030	14.579	-0.018	-0.018	0.000	0.000	0.000	0.000
65	B	88	VAL	0	-0.002	-0.011	11.052	-0.026	-0.026	0.000	0.000	0.000	0.000
66	B	89	PHE	0	0.009	-0.004	8.897	-0.060	-0.060	0.000	0.000	0.000	0.000
67	B	90	LEU	0	-0.035	0.005	10.127	0.152	0.152	0.000	0.000	0.000	0.000
68	B	91	PRO	0	0.038	0.019	9.633	-0.097	-0.097	0.000	0.000	0.000	0.000
69	B	92	GLU	-1	-0.753	-0.845	9.006	0.557	0.557	0.000	0.000	0.000	0.000
70	B	93	PRO	0	-0.048	-0.030	5.764	0.018	0.018	0.000	0.000	0.000	0.000
71	B	94	MET	0	-0.044	-0.013	4.659	-0.058	0.073	-0.001	-0.005	-0.125	0.000
72	B	95	GLY	0	0.079	0.035	4.414	-0.638	-0.532	-0.001	-0.024	-0.081	0.000
73	B	96	THR	0	-0.073	-0.051	6.109	0.171	0.171	0.000	0.000	0.000	0.000
74	B	97	ALA	0	0.001	0.016	8.164	-0.136	-0.136	0.000	0.000	0.000	0.000
75	B	98	ASN	0	0.010	0.002	10.976	0.075	0.075	0.000	0.000	0.000	0.000
76	B	99	ILE	0	0.009	0.006	14.607	-0.042	-0.042	0.000	0.000	0.000	0.000
77	B	100	GLN	0	-0.028	-0.018	17.667	0.033	0.033	0.000	0.000	0.000	0.000
78	B	101	LEU	0	0.010	0.005	20.436	-0.015	-0.015	0.000	0.000	0.000	0.000
79	B	102	HIS	0	0.043	0.008	23.806	0.004	0.004	0.000	0.000	0.000	0.000
80	B	103	GLY	0	0.013	0.011	26.064	0.003	0.003	0.000	0.000	0.000	0.000
81	B	104	PRO	0	0.027	0.018	28.807	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	105	PRO	0	-0.047	-0.017	31.885	0.002	0.002	0.000	0.000	0.000	0.000
83	B	106	ARG	1	0.869	0.939	33.024	0.007	0.007	0.000	0.000	0.000	0.000
84	B	107	VAL	0	-0.051	-0.012	35.076	0.000	0.000	0.000	0.000	0.000	0.000
85	B	108	LYS	1	0.919	0.954	37.661	-0.007	-0.007	0.000	0.000	0.000	0.000
86	B	109	ALA	0	0.075	0.036	40.396	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	110	VAL	0	-0.087	-0.043	41.898	0.002	0.002	0.000	0.000	0.000	0.000
88	B	111	LYS	1	0.811	0.886	43.382	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	112	SER	0	0.043	0.021	45.630	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	113	SER	0	-0.053	-0.029	47.799	0.000	0.000	0.000	0.000	0.000	0.000
91	B	114	GLU	-1	-0.747	-0.866	51.408	0.005	0.005	0.000	0.000	0.000	0.000
92	B	115	HIS	0	-0.050	-0.027	53.737	0.000	0.000	0.000	0.000	0.000	0.000
93	B	116	ILE	0	0.018	0.038	54.655	0.001	0.001	0.000	0.000	0.000	0.000
94	B	117	ASN	0	-0.009	-0.026	58.998	0.001	0.001	0.000	0.000	0.000	0.000
95	B	118	GLU	-1	-0.837	-0.880	62.425	0.000	0.000	0.000	0.000	0.000	0.000
96	B	119	GLY	0	-0.039	-0.021	64.961	0.000	0.000	0.000	0.000	0.000	0.000
97	B	120	GLU	-1	-0.872	-0.925	60.312	0.000	0.000	0.000	0.000	0.000	0.000
98	B	121	THR	0	-0.017	-0.017	56.402	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	122	ALA	0	-0.034	-0.003	55.729	0.001	0.001	0.000	0.000	0.000	0.000
100	B	123	MET	0	0.001	-0.002	49.184	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	124	LEU	0	-0.033	0.002	49.985	0.002	0.002	0.000	0.000	0.000	0.000
102	B	125	VAL	0	0.016	-0.004	43.903	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	126	CYS	0	-0.079	-0.011	42.511	0.002	0.002	0.000	0.000	0.000	0.000
104	B	127	LYS	1	0.880	0.926	36.287	0.001	0.001	0.000	0.000	0.000	0.000
105	B	128	SER	0	-0.028	-0.057	35.142	0.001	0.001	0.000	0.000	0.000	0.000
106	B	129	GLU	-1	-0.779	-0.867	30.987	-0.007	-0.007	0.000	0.000	0.000	0.000
107	B	130	SER	0	0.003	0.018	30.276	0.000	0.000	0.000	0.000	0.000	0.000
108	B	131	VAL	0	-0.005	0.010	26.340	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	132	PRO	0	0.020	0.006	28.036	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	133	PRO	0	0.008	0.006	30.367	0.006	0.006	0.000	0.000	0.000	0.000
111	B	134	VAL	0	-0.038	-0.027	33.238	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	135	THR	0	-0.069	-0.028	36.372	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	136	ASP	-1	-0.887	-0.938	38.592	-0.040	-0.040	0.000	0.000	0.000	0.000
114	B	137	TRP	0	-0.040	-0.052	39.552	0.003	0.003	0.000	0.000	0.000	0.000
115	B	138	ALA	0	-0.010	0.008	44.154	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	139	TRP	0	0.001	-0.019	46.427	0.002	0.002	0.000	0.000	0.000	0.000
117	B	140	TYR	0	-0.003	0.006	48.273	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	141	LYS	1	0.794	0.903	52.579	0.005	0.005	0.000	0.000	0.000	0.000
119	B	142	ILE	0	-0.050	-0.019	50.594	0.000	0.000	0.000	0.000	0.000	0.000
120	B	143	THR	0	-0.034	-0.049	54.995	0.001	0.001	0.000	0.000	0.000	0.000
121	B	144	ASP	-1	-0.956	-0.973	57.314	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	145	SER	0	-0.014	-0.001	58.112	0.000	0.000	0.000	0.000	0.000	0.000
123	B	146	GLU	-1	-0.942	-0.975	55.789	-0.014	-0.014	0.000	0.000	0.000	0.000
124	B	147	ASP	-1	-0.772	-0.844	52.258	-0.007	-0.007	0.000	0.000	0.000	0.000
125	B	148	LYS	1	0.932	0.970	55.070	0.008	0.008	0.000	0.000	0.000	0.000
126	B	149	ALA	0	0.015	-0.001	53.738	0.000	0.000	0.000	0.000	0.000	0.000
127	B	150	LEU	0	-0.054	-0.024	53.559	0.000	0.000	0.000	0.000	0.000	0.000
128	B	151	MET	0	0.004	0.002	51.459	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	152	ASN	0	0.037	0.013	52.952	0.002	0.002	0.000	0.000	0.000	0.000
130	B	153	GLY	0	0.047	0.022	54.921	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	154	SER	0	-0.016	-0.001	57.866	0.000	0.000	0.000	0.000	0.000	0.000
132	B	155	GLU	-1	-0.837	-0.934	59.612	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	156	SER	0	-0.047	-0.023	62.262	0.000	0.000	0.000	0.000	0.000	0.000
134	B	157	ARG	1	0.758	0.859	61.232	0.007	0.007	0.000	0.000	0.000	0.000
135	B	158	PHE	0	-0.041	0.001	56.231	0.001	0.001	0.000	0.000	0.000	0.000
136	B	159	PHE	0	0.005	0.005	54.790	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	160	VAL	0	-0.001	-0.009	48.895	0.001	0.001	0.000	0.000	0.000	0.000
138	B	161	SER	0	0.004	0.026	47.629	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	162	SER	0	0.005	0.000	44.415	0.002	0.002	0.000	0.000	0.000	0.000
140	B	163	SER	0	-0.028	-0.010	40.995	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	164	GLN	0	0.054	0.013	35.281	0.001	0.001	0.000	0.000	0.000	0.000
142	B	165	GLY	0	0.029	0.037	36.309	0.001	0.001	0.000	0.000	0.000	0.000
143	B	166	ARG	1	0.788	0.871	37.110	0.016	0.016	0.000	0.000	0.000	0.000
144	B	167	SER	0	0.001	-0.004	40.730	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	168	GLU	-1	-0.811	-0.890	44.291	-0.010	-0.010	0.000	0.000	0.000	0.000
146	B	169	LEU	0	0.013	0.011	47.703	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	170	HIS	0	-0.022	-0.027	50.081	0.002	0.002	0.000	0.000	0.000	0.000
148	B	171	ILE	0	-0.005	-0.009	54.156	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	172	GLU	-1	-0.874	-0.954	57.628	-0.010	-0.010	0.000	0.000	0.000	0.000
150	B	173	ASN	0	-0.009	0.003	60.088	0.001	0.001	0.000	0.000	0.000	0.000
151	B	174	LEU	0	-0.011	0.006	58.793	0.000	0.000	0.000	0.000	0.000	0.000
152	B	175	ASN	0	0.035	0.015	62.776	0.000	0.000	0.000	0.000	0.000	0.000
153	B	176	MET	0	0.004	-0.017	64.010	0.001	0.001	0.000	0.000	0.000	0.000
154	B	177	GLU	-1	-0.894	-0.948	65.638	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	178	ALA	0	-0.023	-0.009	63.829	0.000	0.000	0.000	0.000	0.000	0.000
156	B	179	ASP	-1	-0.732	-0.817	60.195	-0.005	-0.005	0.000	0.000	0.000	0.000
157	B	180	PRO	0	0.012	0.020	59.114	0.000	0.000	0.000	0.000	0.000	0.000
158	B	181	GLY	0	0.013	0.016	57.975	0.000	0.000	0.000	0.000	0.000	0.000
159	B	182	GLN	0	-0.027	-0.025	52.598	0.000	0.000	0.000	0.000	0.000	0.000
160	B	183	TYR	0	0.002	-0.010	51.876	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	184	ARG	1	0.812	0.869	47.495	0.009	0.009	0.000	0.000	0.000	0.000
162	B	186	ASN	0	0.057	0.017	43.663	0.002	0.002	0.000	0.000	0.000	0.000
163	B	187	GLY	0	0.005	0.008	40.464	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	188	THR	0	0.012	-0.010	38.951	0.001	0.001	0.000	0.000	0.000	0.000
165	B	189	SER	0	0.036	0.014	33.446	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	190	SER	0	0.020	0.001	32.287	0.003	0.003	0.000	0.000	0.000	0.000
167	B	191	LYS	1	0.859	0.942	27.884	0.065	0.065	0.000	0.000	0.000	0.000
168	B	192	GLY	0	0.013	0.015	33.208	0.003	0.003	0.000	0.000	0.000	0.000
169	B	193	SER	0	-0.002	-0.011	36.424	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	194	ASP	-1	-0.809	-0.885	37.612	-0.008	-0.008	0.000	0.000	0.000	0.000
171	B	195	GLN	0	-0.027	-0.028	39.727	0.001	0.001	0.000	0.000	0.000	0.000
172	B	196	ALA	0	-0.020	-0.008	42.215	0.002	0.002	0.000	0.000	0.000	0.000
173	B	197	ILE	0	0.006	0.007	44.098	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	198	ILE	0	-0.054	-0.024	46.579	0.002	0.002	0.000	0.000	0.000	0.000
175	B	199	THR	0	-0.029	-0.009	49.650	0.000	0.000	0.000	0.000	0.000	0.000
176	B	200	LEU	0	0.007	0.006	53.127	0.000	0.000	0.000	0.000	0.000	0.000
177	B	201	ARG	1	0.912	0.954	55.809	-0.007	-0.007	0.000	0.000	0.000	0.000
178	B	202	VAL	0	0.056	0.026	58.881	0.000	0.000	0.000	0.000	0.000	0.000
179	B	203	ARG	1	0.784	0.851	58.801	-0.004	-0.004	0.000	0.000	0.000	0.000

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