FMO DATABASE

FMODB ID: YYK22

Calculation Name: 5JRB-A-Xray372

Preferred Name: DNA repair protein RAD52 homolog

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5JRB

Chain ID: A

ChEMBL ID: CHEMBL2362978

UniProt ID: P43351

Base Structure: X-ray

Registration Date: 2023-06-20

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1728758.988634
FMO2-HF: Nuclear repulsion	1656166.129714
FMO2-HF: Total energy	-72592.85892
FMO2-MP2: Total energy	-72802.002565

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:25:CYS)

Summations of interaction energy for fragment #1(A:25:CYS)

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.
-8.148	-7.994	14.201	-6.621	-7.731	-0.035

Interaction energy analysis for fragmet #1(A:25:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.003

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	27	GLY	0	-0.023	-0.013	3.819	0.440	3.118	0.333	-1.323	-1.687	0.003
4	A	28	GLN	0	-0.016	-0.003	1.923	-8.641	-11.697	13.864	-5.202	-5.605	-0.038
5	A	29	CYS	0	-0.037	-0.010	3.283	0.045	0.507	0.005	-0.088	-0.378	0.000
6	A	30	GLN	0	0.027	0.006	4.702	0.694	0.764	-0.001	-0.008	-0.061	0.000
7	A	31	TYR	0	-0.011	-0.001	8.387	0.040	0.040	0.000	0.000	0.000	0.000
8	A	32	THR	0	-0.002	-0.016	11.056	0.030	0.030	0.000	0.000	0.000	0.000
9	A	33	ALA	0	0.039	0.020	13.135	0.009	0.009	0.000	0.000	0.000	0.000
10	A	34	GLU	-1	-0.823	-0.908	15.900	-0.295	-0.295	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.790	-0.874	11.529	-0.639	-0.639	0.000	0.000	0.000	0.000
12	A	36	TYR	0	0.006	0.000	15.250	0.032	0.032	0.000	0.000	0.000	0.000
13	A	37	GLN	0	-0.033	-0.019	16.355	0.039	0.039	0.000	0.000	0.000	0.000
14	A	38	ALA	0	-0.009	-0.009	18.862	0.026	0.026	0.000	0.000	0.000	0.000
15	A	39	ILE	0	0.069	0.033	14.863	0.029	0.029	0.000	0.000	0.000	0.000
16	A	40	GLN	0	0.014	0.033	19.035	0.053	0.053	0.000	0.000	0.000	0.000
17	A	41	LYS	1	0.904	0.945	21.001	0.162	0.162	0.000	0.000	0.000	0.000
18	A	42	ALA	0	0.013	0.006	21.539	0.019	0.019	0.000	0.000	0.000	0.000
19	A	43	LEU	0	0.037	0.007	18.838	0.021	0.021	0.000	0.000	0.000	0.000
20	A	44	ARG	1	0.889	0.943	23.242	0.201	0.201	0.000	0.000	0.000	0.000
21	A	45	GLN	0	-0.043	-0.002	26.398	0.008	0.008	0.000	0.000	0.000	0.000
22	A	46	ARG	1	0.864	0.922	28.221	0.090	0.090	0.000	0.000	0.000	0.000
23	A	47	LEU	0	0.009	0.014	27.026	0.003	0.003	0.000	0.000	0.000	0.000
24	A	48	GLY	0	0.060	0.052	31.017	0.004	0.004	0.000	0.000	0.000	0.000
25	A	49	PRO	0	0.001	-0.012	33.470	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	50	GLU	-1	-0.835	-0.913	32.535	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	51	TYR	0	-0.029	-0.028	26.828	0.001	0.001	0.000	0.000	0.000	0.000
28	A	52	ILE	0	-0.084	-0.028	31.651	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	53	SER	0	0.008	-0.006	34.304	0.004	0.004	0.000	0.000	0.000	0.000
30	A	54	SER	0	-0.063	-0.046	36.115	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	55	ARG	1	0.981	0.992	36.300	0.034	0.034	0.000	0.000	0.000	0.000
32	A	56	MET	0	0.041	0.015	40.573	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	57	ALA	0	-0.002	0.011	42.371	0.001	0.001	0.000	0.000	0.000	0.000
34	A	58	GLY	0	0.044	0.012	43.370	0.001	0.001	0.000	0.000	0.000	0.000
35	A	59	GLY	0	0.015	0.014	45.669	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	60	GLY	0	-0.013	-0.007	46.610	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	61	GLN	0	-0.025	-0.010	44.505	0.001	0.001	0.000	0.000	0.000	0.000
38	A	62	LYS	1	0.933	0.968	42.710	0.037	0.037	0.000	0.000	0.000	0.000
39	A	63	VAL	0	0.002	0.005	37.235	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	64	CYS	0	-0.036	-0.026	36.475	0.003	0.003	0.000	0.000	0.000	0.000
41	A	65	TYR	0	-0.063	-0.031	32.268	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	66	ILE	0	0.071	0.049	27.792	0.002	0.002	0.000	0.000	0.000	0.000
43	A	67	GLU	-1	-0.807	-0.888	29.808	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	68	GLY	0	0.069	0.019	26.117	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	69	HIS	0	-0.001	-0.011	24.660	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	70	ARG	1	0.869	0.938	24.561	0.037	0.037	0.000	0.000	0.000	0.000
47	A	71	VAL	0	0.022	0.010	22.142	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	72	ILE	0	0.006	0.008	19.332	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	73	ASN	0	-0.017	-0.007	19.707	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	74	LEU	0	-0.013	0.000	20.748	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	75	ALA	0	0.025	0.007	17.314	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	76	ASN	0	-0.011	-0.007	15.920	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	77	GLU	-1	-0.947	-0.961	16.317	-0.099	-0.099	0.000	0.000	0.000	0.000
54	A	78	MET	0	-0.101	-0.031	18.005	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	79	PHE	0	-0.003	-0.024	13.141	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	80	GLY	0	0.078	0.055	12.423	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	81	TYR	0	0.000	-0.016	10.627	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	82	ASN	0	-0.037	-0.014	6.746	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	83	GLY	0	0.031	0.014	7.895	-0.254	-0.254	0.000	0.000	0.000	0.000
60	A	84	TRP	0	-0.085	-0.061	10.153	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	85	ALA	0	0.022	0.020	10.222	0.064	0.064	0.000	0.000	0.000	0.000
62	A	86	HIS	0	0.009	-0.016	12.375	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	87	SER	0	0.021	0.025	14.570	0.041	0.041	0.000	0.000	0.000	0.000
64	A	88	ILE	0	-0.023	-0.023	16.445	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	89	THR	0	-0.051	-0.044	19.349	0.021	0.021	0.000	0.000	0.000	0.000
66	A	90	GLN	0	0.023	0.014	20.189	0.015	0.015	0.000	0.000	0.000	0.000
67	A	91	GLN	0	-0.022	0.005	23.790	0.000	0.000	0.000	0.000	0.000	0.000
68	A	92	ASN	0	-0.035	-0.024	26.789	0.002	0.002	0.000	0.000	0.000	0.000
69	A	93	VAL	0	-0.020	-0.018	30.365	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	94	ASP	-1	-0.786	-0.852	33.618	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	95	PHE	0	0.005	0.001	35.945	0.001	0.001	0.000	0.000	0.000	0.000
72	A	96	VAL	0	-0.071	-0.050	38.262	0.001	0.001	0.000	0.000	0.000	0.000
73	A	97	ASP	-1	-0.859	-0.915	40.699	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	98	LEU	0	-0.058	-0.031	44.318	0.000	0.000	0.000	0.000	0.000	0.000
75	A	99	ASN	0	0.005	0.001	46.955	0.000	0.000	0.000	0.000	0.000	0.000
76	A	100	ASN	0	-0.005	-0.017	49.793	0.000	0.000	0.000	0.000	0.000	0.000
77	A	101	GLY	0	0.012	0.009	50.426	0.000	0.000	0.000	0.000	0.000	0.000
78	A	102	ALA	0	-0.015	0.014	46.656	0.001	0.001	0.000	0.000	0.000	0.000
79	A	103	PHE	0	-0.025	-0.036	42.129	0.000	0.000	0.000	0.000	0.000	0.000
80	A	104	TYR	0	-0.020	-0.011	42.162	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	105	VAL	0	-0.023	-0.016	36.107	0.002	0.002	0.000	0.000	0.000	0.000
82	A	106	GLY	0	0.051	0.039	36.295	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	107	VAL	0	-0.068	-0.038	30.133	0.004	0.004	0.000	0.000	0.000	0.000
84	A	108	CYS	0	0.007	0.018	29.763	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	109	ALA	0	-0.014	-0.024	25.009	0.009	0.009	0.000	0.000	0.000	0.000
86	A	110	PHE	0	0.006	0.011	23.082	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	111	VAL	0	-0.006	0.002	19.737	0.013	0.013	0.000	0.000	0.000	0.000
88	A	112	ARG	1	0.939	0.974	12.452	0.193	0.193	0.000	0.000	0.000	0.000
89	A	113	VAL	0	-0.013	-0.018	15.810	0.020	0.020	0.000	0.000	0.000	0.000
90	A	114	GLN	0	-0.008	-0.005	8.499	0.092	0.092	0.000	0.000	0.000	0.000
91	A	115	LEU	0	-0.014	0.002	11.409	0.033	0.033	0.000	0.000	0.000	0.000
92	A	116	LYS	1	0.850	0.904	6.335	0.964	0.964	0.000	0.000	0.000	0.000
93	A	117	ASP	-1	-0.789	-0.878	6.158	-1.845	-1.845	0.000	0.000	0.000	0.000
94	A	118	GLY	0	-0.013	0.003	8.288	0.064	0.064	0.000	0.000	0.000	0.000
95	A	119	SER	0	-0.083	-0.055	10.214	0.252	0.252	0.000	0.000	0.000	0.000
96	A	120	TYR	0	-0.003	-0.028	13.374	0.033	0.033	0.000	0.000	0.000	0.000
97	A	121	HIS	0	-0.041	-0.012	15.593	0.016	0.016	0.000	0.000	0.000	0.000
98	A	122	GLU	-1	-0.859	-0.907	18.612	-0.086	-0.086	0.000	0.000	0.000	0.000
99	A	123	ASP	-1	-0.812	-0.867	20.594	-0.105	-0.105	0.000	0.000	0.000	0.000
100	A	124	VAL	0	-0.001	-0.002	23.962	0.009	0.009	0.000	0.000	0.000	0.000
101	A	125	GLY	0	-0.006	-0.005	26.664	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	126	TYR	0	-0.089	-0.084	28.201	0.006	0.006	0.000	0.000	0.000	0.000
103	A	127	GLY	0	-0.045	-0.012	31.428	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	128	VAL	0	0.027	0.009	32.757	0.002	0.002	0.000	0.000	0.000	0.000
105	A	129	SER	0	-0.030	-0.009	36.448	0.001	0.001	0.000	0.000	0.000	0.000
106	A	130	GLU	-1	-0.925	-0.964	38.675	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	131	GLY	0	0.034	0.017	42.422	0.000	0.000	0.000	0.000	0.000	0.000
108	A	132	LEU	0	-0.030	-0.007	39.749	0.001	0.001	0.000	0.000	0.000	0.000
109	A	133	ALA	0	0.102	0.048	43.873	0.000	0.000	0.000	0.000	0.000	0.000
110	A	134	SER	0	-0.021	0.000	41.266	0.001	0.001	0.000	0.000	0.000	0.000
111	A	135	LYS	1	1.030	1.019	39.620	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	136	ALA	0	-0.014	-0.004	37.663	0.000	0.000	0.000	0.000	0.000	0.000
113	A	137	LEU	0	0.045	0.013	36.532	0.000	0.000	0.000	0.000	0.000	0.000
114	A	138	SER	0	0.001	-0.003	36.680	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	139	LEU	0	0.014	-0.001	34.398	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	140	GLU	-1	-0.874	-0.907	31.735	0.022	0.022	0.000	0.000	0.000	0.000
117	A	141	LYS	1	0.827	0.894	31.663	0.010	0.010	0.000	0.000	0.000	0.000
118	A	142	ALA	0	0.032	0.019	32.311	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	143	ARG	1	0.932	0.947	28.224	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	144	LYS	1	0.878	0.918	27.352	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	145	GLU	-1	-0.843	-0.908	27.473	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	146	ALA	0	0.037	0.022	28.620	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	147	VAL	0	0.006	0.007	22.405	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	148	THR	0	-0.023	-0.013	24.128	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	149	ASP	-1	-0.849	-0.919	25.398	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	150	GLY	0	0.080	0.031	24.858	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	151	LEU	0	-0.028	-0.006	19.167	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	152	LYS	1	0.799	0.883	22.340	0.038	0.038	0.000	0.000	0.000	0.000
129	A	153	ARG	1	0.787	0.880	24.850	0.067	0.067	0.000	0.000	0.000	0.000
130	A	154	ALA	0	0.039	0.034	20.313	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	155	LEU	0	0.029	0.010	17.704	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	156	ARG	1	0.842	0.912	21.152	0.102	0.102	0.000	0.000	0.000	0.000
133	A	157	SER	0	-0.027	-0.020	22.054	0.007	0.007	0.000	0.000	0.000	0.000
134	A	158	PHE	0	0.009	0.010	16.206	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	159	GLY	0	0.028	0.014	21.177	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	160	ASN	0	-0.102	-0.067	24.326	0.012	0.012	0.000	0.000	0.000	0.000
137	A	161	ALA	0	0.005	0.011	23.846	0.011	0.011	0.000	0.000	0.000	0.000
138	A	162	LEU	0	0.032	0.018	19.606	0.010	0.010	0.000	0.000	0.000	0.000
139	A	163	GLY	0	0.035	0.005	24.091	0.007	0.007	0.000	0.000	0.000	0.000
140	A	164	ASN	0	-0.055	-0.012	26.775	0.012	0.012	0.000	0.000	0.000	0.000
141	A	165	CYS	0	-0.041	-0.015	28.505	0.005	0.005	0.000	0.000	0.000	0.000
142	A	166	ILE	0	0.004	0.007	30.587	0.007	0.007	0.000	0.000	0.000	0.000
143	A	167	LEU	0	-0.009	-0.015	31.845	0.008	0.008	0.000	0.000	0.000	0.000
144	A	168	ASP	-1	-0.759	-0.872	34.436	-0.079	-0.079	0.000	0.000	0.000	0.000
145	A	169	LYS	1	0.955	0.962	36.104	0.066	0.066	0.000	0.000	0.000	0.000
146	A	170	ASP	-1	-0.794	-0.869	39.098	-0.059	-0.059	0.000	0.000	0.000	0.000
147	A	171	TYR	0	-0.041	-0.055	33.537	0.002	0.002	0.000	0.000	0.000	0.000
148	A	172	LEU	0	-0.003	-0.007	36.714	0.004	0.004	0.000	0.000	0.000	0.000
149	A	173	ARG	1	0.812	0.902	39.329	0.060	0.060	0.000	0.000	0.000	0.000
150	A	174	SER	0	0.009	-0.009	39.608	0.003	0.003	0.000	0.000	0.000	0.000
151	A	175	LEU	0	0.002	0.015	35.894	0.003	0.003	0.000	0.000	0.000	0.000
152	A	176	ASN	0	-0.059	-0.046	40.160	0.006	0.006	0.000	0.000	0.000	0.000
153	A	177	LYS	1	0.880	0.955	43.589	0.043	0.043	0.000	0.000	0.000	0.000
154	A	178	LEU	0	0.031	0.026	39.267	0.000	0.000	0.000	0.000	0.000	0.000
155	A	179	PRO	0	-0.005	-0.006	43.485	0.001	0.001	0.000	0.000	0.000	0.000
156	A	180	ARG	1	0.931	0.971	38.764	0.035	0.035	0.000	0.000	0.000	0.000
157	A	181	GLN	0	0.020	0.005	39.989	0.003	0.003	0.000	0.000	0.000	0.000
158	A	182	LEU	0	0.020	0.013	41.779	0.000	0.000	0.000	0.000	0.000	0.000
159	A	183	PRO	0	-0.036	-0.011	38.404	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	184	LEU	0	0.010	0.006	33.192	0.000	0.000	0.000	0.000	0.000	0.000
161	A	185	GLU	-1	-0.898	-0.946	37.026	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	186	VAL	0	-0.038	-0.029	32.076	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	187	ASP	-1	-0.797	-0.875	34.107	0.007	0.007	0.000	0.000	0.000	0.000
164	A	188	LEU	0	-0.028	-0.022	32.342	0.002	0.002	0.000	0.000	0.000	0.000
165	A	189	THR	0	-0.032	-0.039	34.124	0.006	0.006	0.000	0.000	0.000	0.000
166	A	190	LYS	1	0.910	0.951	30.111	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	191	ALA	0	-0.012	0.013	29.461	0.001	0.001	0.000	0.000	0.000	0.000
168	A	192	LYS	1	0.807	0.879	23.400	-0.081	-0.081	0.000	0.000	0.000	0.000
169	A	193	ARG	1	0.909	0.943	28.350	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	194	GLN	0	-0.005	0.005	28.466	0.002	0.002	0.000	0.000	0.000	0.000
171	A	195	ASP	-1	-0.830	-0.916	24.842	0.090	0.090	0.000	0.000	0.000	0.000
172	A	196	LEU	0	-0.032	-0.018	23.980	0.007	0.007	0.000	0.000	0.000	0.000
173	A	197	GLU	-1	-0.814	-0.889	20.828	0.072	0.072	0.000	0.000	0.000	0.000
174	A	198	PRO	0	0.007	0.005	21.603	0.015	0.015	0.000	0.000	0.000	0.000
175	A	199	SER	0	0.029	0.022	20.899	0.015	0.015	0.000	0.000	0.000	0.000
176	A	200	VAL	0	0.039	0.013	16.024	0.014	0.014	0.000	0.000	0.000	0.000
177	A	201	GLU	-1	-0.812	-0.876	17.485	0.264	0.264	0.000	0.000	0.000	0.000
178	A	202	ALA	0	-0.027	-0.013	19.362	0.019	0.019	0.000	0.000	0.000	0.000
179	A	203	ALA	0	-0.019	-0.016	15.710	0.017	0.017	0.000	0.000	0.000	0.000
180	A	204	ARG	1	0.841	0.892	14.449	-0.231	-0.231	0.000	0.000	0.000	0.000
181	A	205	TYR	0	0.018	0.025	15.495	0.049	0.049	0.000	0.000	0.000	0.000
182	A	206	ASN	0	-0.068	-0.036	17.445	0.001	0.001	0.000	0.000	0.000	0.000
183	A	207	SER	0	-0.072	-0.045	12.325	0.029	0.029	0.000	0.000	0.000	0.000
184	A	208	CYS	0	-0.033	-0.004	13.070	0.086	0.086	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:CYS)