FMO DATABASE

FMODB ID: VR291

Calculation Name: 5JRB-A-Xray323

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	186
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1735040.161121
FMO2-HF: Nuclear repulsion	1662277.292934
FMO2-HF: Total energy	-72762.868187
FMO2-MP2: Total energy	-72972.562689

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:24:ACE )

Summations of interaction energy for fragment #1(A:24:ACE )

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.
0.618	2.215	0.055	-0.703	-0.948	-0.002

Interaction energy analysis for fragmet #1(A:24:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / 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	A	26	PHE	0	0.008	0.005	3.810	1.074	1.871	-0.007	-0.390	-0.400	0.000
4	A	27	GLY	0	-0.030	-0.019	7.245	0.047	0.047	0.000	0.000	0.000	0.000
5	A	28	GLN	0	-0.020	-0.005	3.265	-0.834	-0.236	0.062	-0.295	-0.365	-0.002
6	A	29	CYS	0	-0.043	-0.014	4.608	0.603	0.805	0.000	-0.018	-0.183	0.000
7	A	30	GLN	0	0.019	0.002	5.432	-0.192	-0.192	0.000	0.000	0.000	0.000
8	A	31	TYR	0	-0.013	-0.002	8.519	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	32	THR	0	0.039	0.020	10.926	0.040	0.040	0.000	0.000	0.000	0.000
10	A	33	ALA	0	0.042	0.022	12.880	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	34	GLU	-1	-0.874	-0.951	15.908	0.109	0.109	0.000	0.000	0.000	0.000
12	A	35	GLU	-1	-0.810	-0.894	12.374	-0.081	-0.081	0.000	0.000	0.000	0.000
13	A	36	TYR	0	0.007	0.001	15.661	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	37	GLN	0	-0.023	-0.016	16.849	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	38	ALA	0	-0.018	-0.014	19.570	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	39	ILE	0	0.064	0.034	15.962	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	40	GLN	0	-0.030	0.001	20.040	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	41	LYS	1	0.906	0.941	21.924	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	42	ALA	0	-0.007	-0.002	22.714	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	43	LEU	0	0.062	0.020	20.426	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	44	ARG	1	0.920	0.974	24.601	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	45	GLN	0	-0.042	-0.003	27.198	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	46	ARG	1	0.944	0.970	29.713	0.009	0.009	0.000	0.000	0.000	0.000
24	A	47	LEU	0	0.013	0.011	29.076	0.001	0.001	0.000	0.000	0.000	0.000
25	A	48	GLY	0	0.054	0.053	32.905	0.003	0.003	0.000	0.000	0.000	0.000
26	A	49	PRO	0	-0.006	-0.015	35.708	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	50	GLU	-1	-0.838	-0.917	35.081	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	51	TYR	0	-0.053	-0.033	28.857	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	52	ILE	0	-0.083	-0.030	34.258	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	53	SER	0	0.006	0.008	36.956	0.000	0.000	0.000	0.000	0.000	0.000
31	A	54	SER	0	-0.051	-0.037	39.051	0.002	0.002	0.000	0.000	0.000	0.000
32	A	55	ARG	1	0.996	0.992	39.916	0.037	0.037	0.000	0.000	0.000	0.000
33	A	56	MET	0	0.036	0.013	43.689	0.001	0.001	0.000	0.000	0.000	0.000
34	A	57	ALA	0	-0.006	0.010	45.251	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	58	GLY	0	0.040	0.012	46.547	0.001	0.001	0.000	0.000	0.000	0.000
36	A	59	GLY	0	0.018	0.016	49.095	0.001	0.001	0.000	0.000	0.000	0.000
37	A	60	GLY	0	-0.015	-0.008	49.446	0.001	0.001	0.000	0.000	0.000	0.000
38	A	61	GLN	0	-0.027	-0.013	47.011	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	62	LYS	1	0.972	0.996	45.376	0.019	0.019	0.000	0.000	0.000	0.000
40	A	63	VAL	0	-0.003	0.000	40.053	0.001	0.001	0.000	0.000	0.000	0.000
41	A	64	CYS	0	-0.027	-0.026	39.013	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	65	TYR	0	-0.055	-0.021	35.310	0.001	0.001	0.000	0.000	0.000	0.000
43	A	66	ILE	0	0.076	0.052	30.599	0.001	0.001	0.000	0.000	0.000	0.000
44	A	67	GLU	-1	-0.855	-0.945	32.933	-0.056	-0.056	0.000	0.000	0.000	0.000
45	A	68	GLY	0	0.055	0.014	29.453	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	69	HIS	0	0.006	0.002	28.040	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	70	ARG	1	0.954	0.987	27.907	0.050	0.050	0.000	0.000	0.000	0.000
48	A	71	VAL	0	0.025	0.009	25.077	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	72	ILE	0	0.016	0.014	22.900	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	73	ASN	0	-0.014	-0.007	22.863	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	74	LEU	0	-0.034	-0.011	23.524	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	75	ALA	0	0.030	0.013	20.059	0.002	0.002	0.000	0.000	0.000	0.000
53	A	76	ASN	0	0.007	0.006	18.852	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	77	GLU	-1	-0.942	-0.960	18.897	-0.108	-0.108	0.000	0.000	0.000	0.000
55	A	78	MET	0	-0.100	-0.030	19.598	0.010	0.010	0.000	0.000	0.000	0.000
56	A	79	PHE	0	-0.008	-0.022	15.203	0.011	0.011	0.000	0.000	0.000	0.000
57	A	80	GLY	0	0.084	0.053	14.447	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	81	TYR	0	-0.003	-0.015	13.790	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	82	ASN	0	-0.039	-0.014	9.781	0.073	0.073	0.000	0.000	0.000	0.000
60	A	83	GLY	0	0.027	0.013	11.009	-0.091	-0.091	0.000	0.000	0.000	0.000
61	A	84	TRP	0	-0.083	-0.068	12.699	0.041	0.041	0.000	0.000	0.000	0.000
62	A	85	ALA	0	0.018	0.017	14.166	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	86	HIS	0	0.006	-0.016	16.105	0.045	0.045	0.000	0.000	0.000	0.000
64	A	87	SER	0	-0.015	0.011	19.013	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	88	ILE	0	0.003	-0.013	20.757	0.015	0.015	0.000	0.000	0.000	0.000
66	A	89	THR	0	-0.019	0.001	23.137	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	90	GLN	0	0.002	-0.002	24.452	0.005	0.005	0.000	0.000	0.000	0.000
68	A	91	GLN	0	-0.010	0.015	28.146	0.000	0.000	0.000	0.000	0.000	0.000
69	A	92	ASN	0	-0.023	-0.012	31.183	0.000	0.000	0.000	0.000	0.000	0.000
70	A	93	VAL	0	-0.032	-0.026	34.752	0.000	0.000	0.000	0.000	0.000	0.000
71	A	94	ASP	-1	-0.811	-0.872	38.042	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	95	PHE	0	-0.004	-0.006	40.220	0.002	0.002	0.000	0.000	0.000	0.000
73	A	96	VAL	0	-0.073	-0.053	42.826	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	97	ASP	-1	-0.855	-0.909	45.185	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	98	LEU	0	-0.061	-0.043	48.748	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	99	ASN	0	0.023	0.009	51.558	0.002	0.002	0.000	0.000	0.000	0.000
77	A	100	ASN	0	-0.016	-0.018	54.304	0.000	0.000	0.000	0.000	0.000	0.000
78	A	101	GLY	0	0.009	0.008	55.267	0.000	0.000	0.000	0.000	0.000	0.000
79	A	102	ALA	0	-0.007	0.019	51.143	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	103	PHE	0	-0.044	-0.038	46.846	0.000	0.000	0.000	0.000	0.000	0.000
81	A	104	TYR	0	-0.020	-0.009	46.630	0.000	0.000	0.000	0.000	0.000	0.000
82	A	105	VAL	0	-0.023	-0.018	40.595	0.000	0.000	0.000	0.000	0.000	0.000
83	A	106	GLY	0	0.056	0.042	40.484	0.000	0.000	0.000	0.000	0.000	0.000
84	A	107	VAL	0	-0.061	-0.033	34.409	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	108	CYS	0	0.046	0.042	33.631	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	109	ALA	0	-0.023	-0.030	29.106	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	110	PHE	0	0.012	0.013	26.974	0.004	0.004	0.000	0.000	0.000	0.000
88	A	111	VAL	0	-0.012	0.007	23.557	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	112	ARG	1	0.995	0.995	15.460	0.137	0.137	0.000	0.000	0.000	0.000
90	A	113	VAL	0	-0.033	-0.027	18.301	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	114	GLN	0	-0.021	-0.012	11.263	0.049	0.049	0.000	0.000	0.000	0.000
92	A	115	LEU	0	-0.014	0.003	13.403	-0.035	-0.035	0.000	0.000	0.000	0.000
93	A	116	LYS	1	0.900	0.932	8.121	0.148	0.148	0.000	0.000	0.000	0.000
94	A	117	ASP	-1	-0.803	-0.862	7.963	-0.087	-0.087	0.000	0.000	0.000	0.000
95	A	118	GLY	0	-0.005	0.008	9.656	0.060	0.060	0.000	0.000	0.000	0.000
96	A	119	SER	0	-0.073	-0.075	11.848	0.001	0.001	0.000	0.000	0.000	0.000
97	A	120	TYR	0	-0.044	-0.039	15.164	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	121	HIS	0	-0.023	-0.003	17.831	0.027	0.027	0.000	0.000	0.000	0.000
99	A	122	GLU	-1	-0.892	-0.951	21.483	-0.091	-0.091	0.000	0.000	0.000	0.000
100	A	123	ASP	-1	-0.819	-0.884	23.747	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	124	VAL	0	-0.009	-0.008	27.362	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	125	GLY	0	-0.023	-0.014	30.220	0.002	0.002	0.000	0.000	0.000	0.000
103	A	126	TYR	0	-0.099	-0.088	31.854	0.000	0.000	0.000	0.000	0.000	0.000
104	A	127	GLY	0	-0.024	-0.012	35.270	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	128	VAL	0	0.018	0.000	36.971	0.001	0.001	0.000	0.000	0.000	0.000
106	A	129	SER	0	-0.048	-0.026	40.712	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	130	GLU	-1	-0.928	-0.963	43.186	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	131	GLY	0	0.028	0.012	46.868	0.000	0.000	0.000	0.000	0.000	0.000
109	A	132	LEU	0	-0.029	-0.010	44.442	0.001	0.001	0.000	0.000	0.000	0.000
110	A	133	ALA	0	0.108	0.054	48.649	0.000	0.000	0.000	0.000	0.000	0.000
111	A	134	SER	0	-0.019	0.004	46.250	0.000	0.000	0.000	0.000	0.000	0.000
112	A	135	LYS	1	1.029	1.018	44.607	0.037	0.037	0.000	0.000	0.000	0.000
113	A	136	ALA	0	-0.016	-0.005	42.790	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	137	LEU	0	0.043	0.008	41.595	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	138	SER	0	-0.007	-0.007	41.579	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	139	LEU	0	0.018	0.002	39.309	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	140	GLU	-1	-0.864	-0.909	36.716	-0.068	-0.068	0.000	0.000	0.000	0.000
118	A	141	LYS	1	0.834	0.908	36.529	0.044	0.044	0.000	0.000	0.000	0.000
119	A	142	ALA	0	0.040	0.024	36.930	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	143	ARG	1	0.933	0.945	33.520	0.064	0.064	0.000	0.000	0.000	0.000
121	A	144	LYS	1	0.875	0.917	32.094	0.072	0.072	0.000	0.000	0.000	0.000
122	A	145	GLU	-1	-0.847	-0.904	31.985	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	146	ALA	0	0.051	0.030	32.894	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	147	VAL	0	-0.008	-0.001	26.889	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	148	THR	0	-0.027	-0.013	28.175	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	149	ASP	-1	-0.882	-0.936	29.034	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	150	GLY	0	0.076	0.026	28.541	0.003	0.003	0.000	0.000	0.000	0.000
128	A	151	LEU	0	-0.037	-0.012	22.402	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	152	LYS	1	0.848	0.918	25.325	0.062	0.062	0.000	0.000	0.000	0.000
130	A	153	ARG	1	0.812	0.900	27.485	0.050	0.050	0.000	0.000	0.000	0.000
131	A	154	ALA	0	0.045	0.041	23.093	0.006	0.006	0.000	0.000	0.000	0.000
132	A	155	LEU	0	0.016	0.001	20.511	0.004	0.004	0.000	0.000	0.000	0.000
133	A	156	ARG	1	0.852	0.923	23.595	0.049	0.049	0.000	0.000	0.000	0.000
134	A	157	SER	0	-0.031	-0.015	23.885	0.010	0.010	0.000	0.000	0.000	0.000
135	A	158	PHE	0	-0.003	0.002	17.909	0.007	0.007	0.000	0.000	0.000	0.000
136	A	159	GLY	0	0.023	0.008	22.864	0.008	0.008	0.000	0.000	0.000	0.000
137	A	160	ASN	0	-0.106	-0.071	25.913	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	161	ALA	0	0.008	0.009	25.404	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	162	LEU	0	0.019	0.014	21.558	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	163	GLY	0	0.024	0.003	26.205	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	164	ASN	0	-0.046	-0.013	28.458	0.001	0.001	0.000	0.000	0.000	0.000
142	A	165	CYS	0	-0.025	-0.001	30.306	0.003	0.003	0.000	0.000	0.000	0.000
143	A	166	ILE	0	-0.016	-0.002	32.815	0.002	0.002	0.000	0.000	0.000	0.000
144	A	167	LEU	0	-0.005	-0.019	33.973	0.001	0.001	0.000	0.000	0.000	0.000
145	A	168	ASP	-1	-0.840	-0.913	36.023	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	169	LYS	1	0.961	0.961	37.822	0.021	0.021	0.000	0.000	0.000	0.000
147	A	170	ASP	-1	-0.829	-0.886	40.520	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	171	TYR	0	-0.037	-0.055	35.589	0.000	0.000	0.000	0.000	0.000	0.000
149	A	172	LEU	0	-0.019	-0.019	38.869	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	173	ARG	1	0.822	0.904	41.240	0.010	0.010	0.000	0.000	0.000	0.000
151	A	174	SER	0	0.016	-0.011	41.237	0.001	0.001	0.000	0.000	0.000	0.000
152	A	175	LEU	0	0.024	0.019	38.104	0.000	0.000	0.000	0.000	0.000	0.000
153	A	176	ASN	0	-0.055	-0.032	42.114	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	177	LYS	1	0.851	0.941	45.417	0.013	0.013	0.000	0.000	0.000	0.000
155	A	178	LEU	0	0.034	0.029	41.117	0.001	0.001	0.000	0.000	0.000	0.000
156	A	179	PRO	0	0.005	0.002	45.422	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	180	ARG	1	0.949	0.976	41.784	0.025	0.025	0.000	0.000	0.000	0.000
158	A	181	GLN	0	-0.005	-0.009	42.255	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	182	LEU	0	0.020	0.013	44.323	0.000	0.000	0.000	0.000	0.000	0.000
160	A	183	PRO	0	-0.034	-0.012	41.279	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	184	LEU	0	0.005	0.013	35.809	0.001	0.001	0.000	0.000	0.000	0.000
162	A	185	GLU	-1	-0.887	-0.946	39.847	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	186	VAL	0	-0.046	-0.032	35.237	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	187	ASP	-1	-0.819	-0.883	37.022	-0.042	-0.042	0.000	0.000	0.000	0.000
165	A	188	LEU	0	-0.035	-0.022	35.766	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	189	THR	0	-0.032	-0.047	37.303	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	190	LYS	1	0.907	0.949	32.755	0.049	0.049	0.000	0.000	0.000	0.000
168	A	191	ALA	0	-0.002	0.018	32.464	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	192	LYS	1	0.815	0.885	26.953	0.114	0.114	0.000	0.000	0.000	0.000
170	A	193	ARG	1	0.934	0.962	31.732	0.057	0.057	0.000	0.000	0.000	0.000
171	A	194	GLN	0	-0.011	-0.005	31.660	0.003	0.003	0.000	0.000	0.000	0.000
172	A	195	ASP	-1	-0.838	-0.925	28.473	-0.103	-0.103	0.000	0.000	0.000	0.000
173	A	196	LEU	0	-0.020	-0.015	27.346	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	197	GLU	-1	-0.827	-0.889	23.925	-0.110	-0.110	0.000	0.000	0.000	0.000
175	A	198	PRO	0	0.016	0.010	24.154	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	199	SER	0	0.033	0.022	23.018	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	200	VAL	0	0.026	0.009	18.850	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	201	GLU	-1	-0.936	-0.968	19.609	-0.168	-0.168	0.000	0.000	0.000	0.000
179	A	202	ALA	0	-0.018	-0.011	20.943	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	203	ALA	0	-0.020	-0.017	17.165	0.000	0.000	0.000	0.000	0.000	0.000
181	A	204	ARG	1	0.956	0.979	15.990	0.216	0.216	0.000	0.000	0.000	0.000
182	A	205	TYR	0	0.028	0.045	16.543	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	206	ASN	0	-0.067	-0.038	17.433	0.012	0.012	0.000	0.000	0.000	0.000
184	A	207	SER	0	-0.079	-0.057	12.716	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	208	CYS	0	-0.044	-0.019	12.889	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	209	NME	0	0.012	0.012	14.893	0.031	0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ACE )