FMO DATABASE

FMODB ID: LR4Y9

Calculation Name: 1KN0-A-Xray549

Preferred Name: DNA repair protein RAD52 homolog

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1KN0

Chain ID: A

ChEMBL ID: CHEMBL2362978

UniProt ID: P43351

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-1752424.032398
FMO2-HF: Nuclear repulsion	1679261.003911
FMO2-HF: Total energy	-73163.028487
FMO2-MP2: Total energy	-73373.815884

3D Structure Molmil

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.
-6.527	-7.503	13.652	-5.183	-7.494	-0.018

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 : -0.067 / q_NPA : -0.037

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	-0.013	-0.007	3.844	6.231	7.921	0.046	-0.568	-1.169	0.000
4	A	28	GLN	0	-0.030	-0.009	2.096	-4.277	-5.349	7.008	-2.255	-3.682	0.006
5	A	29	CYS	0	-0.068	-0.026	2.493	-8.178	-10.051	6.597	-2.252	-2.471	-0.023
6	A	30	GLN	0	0.047	0.027	3.928	3.307	3.586	0.001	-0.108	-0.172	-0.001
7	A	31	TYR	0	-0.010	-0.008	7.731	-0.610	-0.610	0.000	0.000	0.000	0.000
8	A	32	THR	0	0.010	-0.006	10.447	0.205	0.205	0.000	0.000	0.000	0.000
9	A	33	ALA	0	0.025	0.010	12.792	0.220	0.220	0.000	0.000	0.000	0.000
10	A	34	GLU	-1	-0.848	-0.925	15.546	-2.005	-2.005	0.000	0.000	0.000	0.000
11	A	35	GLU	-1	-0.787	-0.872	11.084	-3.542	-3.542	0.000	0.000	0.000	0.000
12	A	36	TYR	0	0.040	0.019	14.634	0.233	0.233	0.000	0.000	0.000	0.000
13	A	37	GLN	0	0.001	-0.003	15.845	0.327	0.327	0.000	0.000	0.000	0.000
14	A	38	ALA	0	-0.013	-0.007	18.117	0.164	0.164	0.000	0.000	0.000	0.000
15	A	39	ILE	0	0.061	0.032	14.226	0.185	0.185	0.000	0.000	0.000	0.000
16	A	40	GLN	0	0.038	0.022	18.402	0.134	0.134	0.000	0.000	0.000	0.000
17	A	41	LYS	1	0.792	0.899	20.541	0.971	0.971	0.000	0.000	0.000	0.000
18	A	42	ALA	0	0.052	0.033	21.014	0.092	0.092	0.000	0.000	0.000	0.000
19	A	43	LEU	0	0.069	0.026	18.280	0.095	0.095	0.000	0.000	0.000	0.000
20	A	44	ARG	1	0.886	0.931	22.675	0.753	0.753	0.000	0.000	0.000	0.000
21	A	45	GLN	0	-0.043	-0.006	24.625	0.083	0.083	0.000	0.000	0.000	0.000
22	A	46	ARG	1	0.870	0.919	27.519	0.301	0.301	0.000	0.000	0.000	0.000
23	A	47	LEU	0	-0.004	0.016	26.118	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	48	GLY	0	0.079	0.063	30.048	0.026	0.026	0.000	0.000	0.000	0.000
25	A	49	PRO	0	0.009	-0.029	32.677	0.007	0.007	0.000	0.000	0.000	0.000
26	A	50	GLU	-1	-0.879	-0.929	31.791	-0.286	-0.286	0.000	0.000	0.000	0.000
27	A	51	TYR	0	-0.001	-0.010	26.033	0.004	0.004	0.000	0.000	0.000	0.000
28	A	52	ILE	0	-0.087	-0.027	30.816	0.023	0.023	0.000	0.000	0.000	0.000
29	A	53	SER	0	0.008	-0.003	33.480	0.001	0.001	0.000	0.000	0.000	0.000
30	A	54	SER	0	-0.042	-0.051	35.422	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	55	ARG	1	0.940	0.987	34.912	0.012	0.012	0.000	0.000	0.000	0.000
32	A	56	MET	0	0.029	0.018	40.033	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	57	ALA	0	-0.008	0.006	42.047	0.009	0.009	0.000	0.000	0.000	0.000
34	A	58	GLY	0	0.016	0.003	43.183	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	59	GLY	0	0.018	0.016	45.547	0.003	0.003	0.000	0.000	0.000	0.000
36	A	60	GLY	0	-0.010	-0.001	45.548	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	61	GLN	0	0.021	-0.001	44.349	0.002	0.002	0.000	0.000	0.000	0.000
38	A	62	LYS	1	0.973	0.982	40.372	0.114	0.114	0.000	0.000	0.000	0.000
39	A	63	VAL	0	-0.003	0.007	37.104	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	64	CYS	0	-0.022	-0.023	36.068	0.004	0.004	0.000	0.000	0.000	0.000
41	A	65	TYR	0	-0.043	-0.021	31.782	0.012	0.012	0.000	0.000	0.000	0.000
42	A	66	ILE	0	0.082	0.051	27.457	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	67	GLU	-1	-0.802	-0.889	29.271	-0.093	-0.093	0.000	0.000	0.000	0.000
44	A	68	GLY	0	0.041	0.008	25.545	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	69	HIS	0	0.015	-0.007	24.049	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	70	ARG	1	0.860	0.939	23.936	0.154	0.154	0.000	0.000	0.000	0.000
47	A	71	VAL	0	0.015	0.005	21.843	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	72	ILE	0	0.032	0.021	18.865	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	73	ASN	0	-0.010	-0.009	18.969	-0.100	-0.100	0.000	0.000	0.000	0.000
50	A	74	LEU	0	-0.023	0.000	20.019	-0.073	-0.073	0.000	0.000	0.000	0.000
51	A	75	ALA	0	0.019	0.005	16.597	-0.095	-0.095	0.000	0.000	0.000	0.000
52	A	76	ASN	0	-0.011	-0.005	15.365	-0.190	-0.190	0.000	0.000	0.000	0.000
53	A	77	GLU	-1	-0.924	-0.954	15.654	-1.069	-1.069	0.000	0.000	0.000	0.000
54	A	78	MET	0	-0.130	-0.047	17.295	-0.081	-0.081	0.000	0.000	0.000	0.000
55	A	79	PHE	0	-0.002	-0.015	12.116	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	80	GLY	0	0.084	0.055	11.516	-0.484	-0.484	0.000	0.000	0.000	0.000
57	A	81	TYR	0	-0.016	-0.029	10.769	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	82	ASN	0	-0.009	0.001	6.628	0.403	0.403	0.000	0.000	0.000	0.000
59	A	83	GLY	0	0.012	0.014	7.268	-0.761	-0.761	0.000	0.000	0.000	0.000
60	A	84	TRP	0	-0.064	-0.051	9.115	0.130	0.130	0.000	0.000	0.000	0.000
61	A	85	ALA	0	0.038	0.027	9.964	0.119	0.119	0.000	0.000	0.000	0.000
62	A	86	HIS	0	-0.011	-0.019	11.995	-0.077	-0.077	0.000	0.000	0.000	0.000
63	A	87	SER	0	-0.020	0.004	14.356	0.224	0.224	0.000	0.000	0.000	0.000
64	A	88	ILE	0	-0.018	-0.023	16.194	-0.135	-0.135	0.000	0.000	0.000	0.000
65	A	89	THR	0	-0.032	-0.029	19.823	0.120	0.120	0.000	0.000	0.000	0.000
66	A	90	GLN	0	0.011	0.003	20.616	0.046	0.046	0.000	0.000	0.000	0.000
67	A	91	GLN	0	-0.021	-0.004	24.163	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	92	ASN	0	-0.030	-0.014	26.845	0.041	0.041	0.000	0.000	0.000	0.000
69	A	93	VAL	0	-0.032	-0.025	30.579	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	94	ASP	-1	-0.788	-0.859	33.632	0.245	0.245	0.000	0.000	0.000	0.000
71	A	95	PHE	0	0.011	0.014	36.157	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	96	VAL	0	-0.053	-0.049	37.863	0.003	0.003	0.000	0.000	0.000	0.000
73	A	97	ASP	-1	-0.845	-0.902	40.528	0.159	0.159	0.000	0.000	0.000	0.000
74	A	98	LEU	0	-0.062	-0.042	44.193	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	99	ASN	0	0.039	0.031	46.903	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	100	ASN	0	-0.007	-0.026	49.645	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	101	GLY	0	0.006	0.004	49.703	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	102	LYS	1	0.935	0.971	46.680	-0.073	-0.073	0.000	0.000	0.000	0.000
79	A	103	PHE	0	-0.001	-0.013	41.926	0.006	0.006	0.000	0.000	0.000	0.000
80	A	104	TYR	0	-0.023	0.003	42.190	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	105	VAL	0	-0.022	-0.019	36.100	0.011	0.011	0.000	0.000	0.000	0.000
82	A	106	GLY	0	0.058	0.042	36.220	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	107	VAL	0	-0.045	-0.030	30.016	0.022	0.022	0.000	0.000	0.000	0.000
84	A	108	CYS	0	0.023	0.021	30.028	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	109	ALA	0	-0.032	-0.028	24.837	0.041	0.041	0.000	0.000	0.000	0.000
86	A	110	PHE	0	0.021	0.013	23.774	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	111	VAL	0	-0.035	-0.023	19.506	0.078	0.078	0.000	0.000	0.000	0.000
88	A	112	ARG	1	0.948	0.987	13.021	-1.056	-1.056	0.000	0.000	0.000	0.000
89	A	113	VAL	0	-0.012	-0.021	15.471	0.115	0.115	0.000	0.000	0.000	0.000
90	A	114	GLN	0	-0.007	0.002	8.877	0.138	0.138	0.000	0.000	0.000	0.000
91	A	115	LEU	0	-0.018	0.004	10.701	-0.097	-0.097	0.000	0.000	0.000	0.000
92	A	116	LYS	1	0.851	0.901	5.536	5.580	5.580	0.000	0.000	0.000	0.000
93	A	117	ASP	-1	-0.805	-0.910	5.466	-4.200	-4.200	0.000	0.000	0.000	0.000
94	A	118	GLY	0	-0.020	-0.004	7.775	0.854	0.854	0.000	0.000	0.000	0.000
95	A	119	SER	0	-0.039	-0.006	9.864	0.534	0.534	0.000	0.000	0.000	0.000
96	A	120	TYR	0	-0.008	-0.032	12.982	0.079	0.079	0.000	0.000	0.000	0.000
97	A	121	HIS	0	-0.023	0.002	15.462	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	122	GLU	-1	-0.866	-0.927	18.506	0.644	0.644	0.000	0.000	0.000	0.000
99	A	123	ASP	-1	-0.824	-0.872	20.952	0.011	0.011	0.000	0.000	0.000	0.000
100	A	124	VAL	0	-0.002	-0.005	24.047	0.057	0.057	0.000	0.000	0.000	0.000
101	A	125	GLY	0	-0.015	-0.009	26.874	-0.048	-0.048	0.000	0.000	0.000	0.000
102	A	126	TYR	0	-0.088	-0.077	27.875	0.024	0.024	0.000	0.000	0.000	0.000
103	A	127	GLY	0	-0.015	-0.005	31.115	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	128	VAL	0	0.008	0.005	32.567	0.014	0.014	0.000	0.000	0.000	0.000
105	A	129	SER	0	-0.064	-0.031	36.248	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	130	GLU	-1	-0.858	-0.930	38.840	0.093	0.093	0.000	0.000	0.000	0.000
107	A	131	GLY	0	0.005	0.006	42.563	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	132	LEU	0	-0.011	-0.007	39.477	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	133	LYS	1	0.957	0.965	43.581	-0.090	-0.090	0.000	0.000	0.000	0.000
110	A	134	SER	0	0.007	0.016	41.099	0.009	0.009	0.000	0.000	0.000	0.000
111	A	135	LYS	1	1.019	1.017	39.494	-0.205	-0.205	0.000	0.000	0.000	0.000
112	A	136	ALA	0	0.015	0.011	37.311	0.008	0.008	0.000	0.000	0.000	0.000
113	A	137	LEU	0	0.080	0.030	36.072	0.008	0.008	0.000	0.000	0.000	0.000
114	A	138	SER	0	-0.022	-0.012	36.285	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	139	LEU	0	0.009	0.008	34.114	0.002	0.002	0.000	0.000	0.000	0.000
116	A	140	GLU	-1	-0.861	-0.910	31.483	0.198	0.198	0.000	0.000	0.000	0.000
117	A	141	LYS	1	0.781	0.865	31.347	-0.084	-0.084	0.000	0.000	0.000	0.000
118	A	142	ALA	0	0.025	0.014	32.135	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	143	ARG	1	0.920	0.939	28.698	-0.363	-0.363	0.000	0.000	0.000	0.000
120	A	144	LYS	1	0.873	0.924	27.200	-0.185	-0.185	0.000	0.000	0.000	0.000
121	A	145	GLU	-1	-0.849	-0.898	27.217	0.074	0.074	0.000	0.000	0.000	0.000
122	A	146	ALA	0	0.025	0.022	28.189	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	147	VAL	0	0.024	0.008	22.091	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	148	THR	0	-0.019	-0.016	23.553	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	149	ASP	-1	-0.913	-0.975	25.088	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	150	GLY	0	0.067	0.033	24.456	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	151	LEU	0	-0.021	0.002	18.616	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	152	LYS	1	0.870	0.937	21.547	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	153	ARG	1	0.748	0.867	23.987	-0.106	-0.106	0.000	0.000	0.000	0.000
130	A	154	ALA	0	0.049	0.025	20.203	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	155	LEU	0	-0.007	-0.007	17.261	-0.064	-0.064	0.000	0.000	0.000	0.000
132	A	156	ARG	1	0.914	0.959	20.752	0.035	0.035	0.000	0.000	0.000	0.000
133	A	157	SER	0	-0.010	0.002	21.642	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	158	PHE	0	0.022	0.024	15.670	-0.041	-0.041	0.000	0.000	0.000	0.000
135	A	159	GLY	0	0.029	0.009	20.514	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	160	ASN	0	-0.110	-0.063	23.571	0.075	0.075	0.000	0.000	0.000	0.000
137	A	161	ALA	0	0.016	0.013	23.059	0.043	0.043	0.000	0.000	0.000	0.000
138	A	162	LEU	0	0.038	0.023	18.712	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	163	GLY	0	0.032	0.005	23.201	0.061	0.061	0.000	0.000	0.000	0.000
140	A	164	ASN	0	-0.040	-0.012	26.127	0.072	0.072	0.000	0.000	0.000	0.000
141	A	165	CYS	0	-0.034	-0.008	27.782	0.018	0.018	0.000	0.000	0.000	0.000
142	A	166	ILE	0	-0.049	-0.019	30.196	0.019	0.019	0.000	0.000	0.000	0.000
143	A	167	LEU	0	0.002	-0.003	30.455	0.026	0.026	0.000	0.000	0.000	0.000
144	A	168	ASP	-1	-0.838	-0.901	33.719	-0.202	-0.202	0.000	0.000	0.000	0.000
145	A	169	LYS	1	1.015	0.986	35.386	0.083	0.083	0.000	0.000	0.000	0.000
146	A	170	ASP	-1	-0.810	-0.879	38.635	-0.152	-0.152	0.000	0.000	0.000	0.000
147	A	171	TYR	0	-0.034	-0.034	32.620	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	172	LEU	0	-0.001	-0.006	36.068	0.001	0.001	0.000	0.000	0.000	0.000
149	A	173	ARG	1	0.846	0.898	38.610	0.152	0.152	0.000	0.000	0.000	0.000
150	A	174	SER	0	-0.066	-0.047	38.843	0.003	0.003	0.000	0.000	0.000	0.000
151	A	175	LEU	0	0.014	0.009	35.124	0.000	0.000	0.000	0.000	0.000	0.000
152	A	176	ASN	0	-0.086	-0.045	39.362	0.005	0.005	0.000	0.000	0.000	0.000
153	A	177	LYS	1	0.919	0.969	42.748	0.158	0.158	0.000	0.000	0.000	0.000
154	A	178	LEU	0	0.025	0.028	38.336	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	179	PRO	0	0.029	0.007	42.141	0.011	0.011	0.000	0.000	0.000	0.000
156	A	180	ARG	1	0.937	0.977	39.791	0.131	0.131	0.000	0.000	0.000	0.000
157	A	181	GLN	0	0.005	0.002	36.294	0.008	0.008	0.000	0.000	0.000	0.000
158	A	182	LEU	0	0.004	-0.001	40.598	0.008	0.008	0.000	0.000	0.000	0.000
159	A	183	PRO	0	-0.039	-0.035	37.526	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	184	LEU	0	0.014	0.013	33.962	0.004	0.004	0.000	0.000	0.000	0.000
161	A	185	GLU	-1	-0.919	-0.948	36.224	-0.165	-0.165	0.000	0.000	0.000	0.000
162	A	186	VAL	0	-0.030	-0.021	31.487	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	187	ASP	-1	-0.804	-0.878	33.267	-0.233	-0.233	0.000	0.000	0.000	0.000
164	A	188	LEU	0	0.003	0.003	31.903	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	189	THR	0	-0.036	-0.042	33.840	0.007	0.007	0.000	0.000	0.000	0.000
166	A	190	LYS	1	0.962	0.974	29.933	0.355	0.355	0.000	0.000	0.000	0.000
167	A	191	ALA	0	0.003	0.023	29.277	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	192	LYS	1	0.795	0.872	23.260	0.222	0.222	0.000	0.000	0.000	0.000
169	A	193	ARG	1	0.819	0.888	28.176	0.188	0.188	0.000	0.000	0.000	0.000
170	A	194	GLN	0	-0.002	-0.002	26.671	0.040	0.040	0.000	0.000	0.000	0.000
171	A	195	ASP	-1	-0.847	-0.928	24.653	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	196	LEU	0	-0.011	0.016	23.331	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	197	GLU	-1	-0.822	-0.899	20.398	-0.384	-0.384	0.000	0.000	0.000	0.000
174	A	198	PRO	0	-0.007	-0.009	21.322	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	199	SER	0	0.041	0.027	20.898	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	200	VAL	0	0.004	-0.003	15.794	-0.070	-0.070	0.000	0.000	0.000	0.000
177	A	201	GLU	-1	-0.901	-0.944	17.284	-0.210	-0.210	0.000	0.000	0.000	0.000
178	A	202	GLU	-1	-0.949	-0.965	19.303	-0.525	-0.525	0.000	0.000	0.000	0.000
179	A	203	ALA	0	0.017	0.001	15.676	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	204	ARG	1	0.855	0.921	14.401	0.178	0.178	0.000	0.000	0.000	0.000
181	A	205	TYR	0	0.001	0.000	15.376	0.018	0.018	0.000	0.000	0.000	0.000
182	A	206	ASN	0	-0.068	-0.044	17.635	0.011	0.011	0.000	0.000	0.000	0.000
183	A	207	SER	0	-0.077	-0.036	11.479	-0.288	-0.288	0.000	0.000	0.000	0.000
184	A	208	CYS	-1	-0.985	-0.967	12.539	-0.301	-0.301	0.000	0.000	0.000	0.000

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