FMO DATABASE

FMODB ID: 72NRK

Calculation Name: 3RON-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RON

Chain ID: A

ChEMBL ID:

UniProt ID: P0A382

Base Structure: X-ray

Registration Date: 2023-06-22

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2243859.424564
FMO2-HF: Nuclear repulsion	2166767.91077
FMO2-HF: Total energy	-77091.513794
FMO2-MP2: Total energy	-77317.110877

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:38:ASN)

Summations of interaction energy for fragment #1(A:38:ASN)

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.
-22.164	-10.211	4.537	-7.07	-9.417	-0.001

Interaction energy analysis for fragmet #1(A:38:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.045

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	40	LEU	0	0.021	0.020	2.457	-12.807	-6.805	1.153	-3.516	-3.639	0.026
4	A	41	LEU	0	0.010	0.005	3.500	2.163	2.647	0.066	-0.208	-0.342	0.000
5	A	42	SER	0	-0.052	-0.026	4.298	-1.071	-0.930	-0.001	-0.015	-0.125	0.000
6	A	43	ILE	0	-0.013	-0.010	6.572	-0.854	-0.854	0.000	0.000	0.000	0.000
7	A	44	ASN	0	-0.029	-0.023	9.509	0.083	0.083	0.000	0.000	0.000	0.000
8	A	45	GLU	-1	-0.831	-0.920	11.933	0.364	0.364	0.000	0.000	0.000	0.000
9	A	46	ILE	0	-0.044	-0.027	12.496	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	47	ASP	-1	-0.851	-0.918	16.676	0.012	0.012	0.000	0.000	0.000	0.000
11	A	48	ASN	0	-0.071	-0.043	19.344	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	49	PRO	0	0.097	0.027	17.352	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	50	ASN	0	-0.023	0.010	16.961	-0.107	-0.107	0.000	0.000	0.000	0.000
14	A	51	TYR	0	0.024	-0.003	15.423	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	52	ILE	0	0.010	0.010	11.644	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	53	LEU	0	-0.007	-0.001	10.526	-0.164	-0.164	0.000	0.000	0.000	0.000
17	A	54	GLN	0	0.042	0.004	10.334	-0.268	-0.268	0.000	0.000	0.000	0.000
18	A	55	ALA	0	0.064	0.030	9.730	-0.121	-0.121	0.000	0.000	0.000	0.000
19	A	56	ILE	0	-0.011	-0.002	5.600	0.031	0.031	0.000	0.000	0.000	0.000
20	A	57	MET	0	-0.037	-0.020	5.445	-1.484	-1.484	0.000	0.000	0.000	0.000
21	A	58	LEU	0	-0.005	-0.009	6.781	-0.370	-0.370	0.000	0.000	0.000	0.000
22	A	59	ALA	0	0.045	0.014	3.533	-0.169	0.244	0.005	-0.096	-0.321	0.000
23	A	60	ASN	0	-0.069	-0.053	2.447	-11.026	-8.811	1.840	-1.803	-2.252	-0.020
24	A	61	ALA	0	0.010	0.025	3.413	1.571	1.568	0.004	0.128	-0.128	0.000
25	A	62	PHE	0	0.048	-0.009	5.903	0.416	0.416	0.000	0.000	0.000	0.000
26	A	63	GLN	0	0.059	0.044	2.397	1.790	4.339	1.472	-1.517	-2.504	-0.007
27	A	64	ASN	0	-0.080	-0.045	4.416	0.644	0.723	-0.001	-0.016	-0.062	0.000
28	A	65	ALA	0	-0.010	-0.024	7.611	-0.062	-0.062	0.000	0.000	0.000	0.000
29	A	66	LEU	0	-0.021	0.004	5.534	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	67	VAL	0	-0.052	-0.024	9.421	-0.352	-0.352	0.000	0.000	0.000	0.000
31	A	68	PRO	0	0.026	0.011	12.434	0.159	0.159	0.000	0.000	0.000	0.000
32	A	69	THR	0	0.042	0.031	14.287	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	70	SER	0	0.001	0.000	16.751	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	71	THR	0	0.065	0.017	19.908	0.024	0.024	0.000	0.000	0.000	0.000
35	A	72	ASP	-1	-0.883	-0.950	21.235	0.347	0.347	0.000	0.000	0.000	0.000
36	A	73	PHE	0	-0.117	-0.056	16.810	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	74	GLY	0	0.025	0.009	19.501	0.000	0.000	0.000	0.000	0.000	0.000
38	A	75	ASP	-1	-0.937	-0.955	15.446	0.726	0.726	0.000	0.000	0.000	0.000
39	A	76	ALA	0	0.023	0.005	12.981	0.059	0.059	0.000	0.000	0.000	0.000
40	A	77	LEU	0	0.001	0.022	7.869	-0.080	-0.080	0.000	0.000	0.000	0.000
41	A	78	ARG	1	0.848	0.931	10.735	-0.926	-0.926	0.000	0.000	0.000	0.000
42	A	79	PHE	0	0.034	0.015	8.802	-0.166	-0.166	0.000	0.000	0.000	0.000
43	A	80	SER	0	0.005	0.012	10.375	-0.261	-0.261	0.000	0.000	0.000	0.000
44	A	81	MET	0	0.018	0.004	13.179	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	82	PRO	0	0.034	0.010	15.443	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	83	LYS	1	0.928	0.977	11.818	-0.486	-0.486	0.000	0.000	0.000	0.000
47	A	84	GLY	0	0.010	-0.008	11.722	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	85	LEU	0	-0.031	-0.022	12.680	-0.135	-0.135	0.000	0.000	0.000	0.000
49	A	86	GLU	-1	-0.931	-0.967	15.512	0.149	0.149	0.000	0.000	0.000	0.000
50	A	87	ILE	0	-0.039	-0.017	9.144	-0.102	-0.102	0.000	0.000	0.000	0.000
51	A	88	ALA	0	0.009	0.014	12.607	-0.168	-0.168	0.000	0.000	0.000	0.000
52	A	89	ASN	0	-0.033	-0.016	13.775	-0.058	-0.058	0.000	0.000	0.000	0.000
53	A	90	THR	0	-0.112	-0.063	13.148	-0.081	-0.081	0.000	0.000	0.000	0.000
54	A	91	ILE	0	-0.055	-0.005	10.152	-0.115	-0.115	0.000	0.000	0.000	0.000
55	A	92	THR	0	-0.013	0.021	13.767	0.121	0.121	0.000	0.000	0.000	0.000
56	A	93	PRO	0	-0.005	-0.031	14.589	-0.111	-0.111	0.000	0.000	0.000	0.000
57	A	94	MET	0	0.022	0.006	16.586	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	95	GLY	0	0.030	0.023	16.959	0.000	0.000	0.000	0.000	0.000	0.000
59	A	96	ALA	0	-0.036	-0.018	17.911	0.011	0.011	0.000	0.000	0.000	0.000
60	A	97	VAL	0	0.006	0.007	16.180	0.025	0.025	0.000	0.000	0.000	0.000
61	A	98	VAL	0	-0.045	-0.025	18.449	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	99	SER	0	-0.045	-0.024	19.220	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	100	TYR	0	0.021	-0.007	18.359	0.032	0.032	0.000	0.000	0.000	0.000
64	A	101	VAL	0	-0.046	-0.016	17.865	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	102	ASP	-1	-0.828	-0.924	18.333	0.684	0.684	0.000	0.000	0.000	0.000
66	A	103	GLN	0	-0.008	0.003	20.344	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	104	ASN	0	0.029	0.027	21.387	0.074	0.074	0.000	0.000	0.000	0.000
68	A	105	VAL	0	0.009	0.014	22.922	-0.043	-0.043	0.000	0.000	0.000	0.000
69	A	106	THR	0	-0.041	-0.019	24.588	0.018	0.018	0.000	0.000	0.000	0.000
70	A	107	GLN	0	0.019	-0.020	27.204	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	108	THR	0	-0.012	-0.010	29.169	0.006	0.006	0.000	0.000	0.000	0.000
72	A	109	ASN	0	-0.033	-0.021	31.998	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	110	ASN	0	0.038	0.043	30.390	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	111	GLN	0	0.004	-0.003	29.963	0.013	0.013	0.000	0.000	0.000	0.000
75	A	112	VAL	0	0.022	0.020	23.602	0.018	0.018	0.000	0.000	0.000	0.000
76	A	113	SER	0	0.019	0.010	25.014	0.038	0.038	0.000	0.000	0.000	0.000
77	A	114	VAL	0	-0.043	-0.013	26.319	0.008	0.008	0.000	0.000	0.000	0.000
78	A	115	MET	0	-0.017	0.019	22.229	0.012	0.012	0.000	0.000	0.000	0.000
79	A	116	ILE	0	0.001	0.008	20.928	0.029	0.029	0.000	0.000	0.000	0.000
80	A	117	ASN	0	0.012	-0.013	22.338	0.036	0.036	0.000	0.000	0.000	0.000
81	A	118	LYS	1	0.925	0.968	24.718	-0.366	-0.366	0.000	0.000	0.000	0.000
82	A	119	VAL	0	0.033	0.012	18.123	0.002	0.002	0.000	0.000	0.000	0.000
83	A	120	LEU	0	0.004	0.002	19.757	0.029	0.029	0.000	0.000	0.000	0.000
84	A	121	GLU	-1	-0.972	-0.974	21.457	0.334	0.334	0.000	0.000	0.000	0.000
85	A	122	VAL	0	-0.021	-0.009	19.937	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	123	LEU	0	0.013	0.000	15.655	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	124	LYS	1	0.979	0.988	19.167	-0.380	-0.380	0.000	0.000	0.000	0.000
88	A	125	THR	0	-0.040	-0.005	21.883	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	126	VAL	0	-0.040	0.006	17.106	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	127	LEU	0	0.011	-0.005	16.384	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	128	GLY	0	0.017	0.016	19.988	-0.059	-0.059	0.000	0.000	0.000	0.000
92	A	129	VAL	0	0.013	-0.001	23.332	0.019	0.019	0.000	0.000	0.000	0.000
93	A	130	ALA	0	0.031	0.006	25.515	0.008	0.008	0.000	0.000	0.000	0.000
94	A	131	LEU	0	0.012	0.029	18.323	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	132	SER	0	0.048	0.010	20.920	0.043	0.043	0.000	0.000	0.000	0.000
96	A	133	GLY	0	-0.042	-0.007	21.937	0.011	0.011	0.000	0.000	0.000	0.000
97	A	134	SER	0	-0.076	-0.065	21.478	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	135	VAL	0	0.014	0.017	17.287	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	136	ILE	0	0.002	0.009	19.284	0.066	0.066	0.000	0.000	0.000	0.000
100	A	137	ASP	-1	-0.856	-0.919	21.129	0.323	0.323	0.000	0.000	0.000	0.000
101	A	138	GLN	0	-0.001	-0.027	16.262	0.050	0.050	0.000	0.000	0.000	0.000
102	A	139	LEU	0	-0.037	-0.009	16.486	0.117	0.117	0.000	0.000	0.000	0.000
103	A	140	THR	0	-0.022	-0.026	17.551	0.062	0.062	0.000	0.000	0.000	0.000
104	A	141	ALA	0	0.000	-0.007	17.675	0.023	0.023	0.000	0.000	0.000	0.000
105	A	142	ALA	0	-0.001	0.005	13.370	0.037	0.037	0.000	0.000	0.000	0.000
106	A	143	VAL	0	0.014	0.016	14.942	0.103	0.103	0.000	0.000	0.000	0.000
107	A	144	THR	0	-0.012	-0.013	17.093	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	145	ASN	0	-0.031	-0.001	15.286	-0.104	-0.104	0.000	0.000	0.000	0.000
109	A	146	THR	0	0.022	0.020	14.507	0.131	0.131	0.000	0.000	0.000	0.000
110	A	147	PHE	0	-0.023	-0.019	15.777	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	148	THR	0	-0.041	-0.029	19.098	-0.087	-0.087	0.000	0.000	0.000	0.000
112	A	149	ASN	0	0.013	-0.015	18.245	0.029	0.029	0.000	0.000	0.000	0.000
113	A	150	LEU	0	0.063	0.052	16.298	0.015	0.015	0.000	0.000	0.000	0.000
114	A	151	ASN	0	0.047	0.014	17.065	0.021	0.021	0.000	0.000	0.000	0.000
115	A	152	THR	0	-0.050	-0.041	16.251	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	153	GLN	0	0.030	0.046	13.056	0.163	0.163	0.000	0.000	0.000	0.000
117	A	154	LYS	1	0.832	0.948	12.594	-0.274	-0.274	0.000	0.000	0.000	0.000
118	A	155	ASN	0	0.004	-0.017	12.239	0.072	0.072	0.000	0.000	0.000	0.000
119	A	156	GLU	-1	-0.909	-0.933	8.608	0.192	0.192	0.000	0.000	0.000	0.000
120	A	157	ALA	0	0.001	-0.001	4.235	0.107	0.180	-0.001	-0.027	-0.044	0.000
121	A	158	TRP	0	0.008	-0.006	6.039	0.685	0.685	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.072	-0.024	7.635	0.054	0.054	0.000	0.000	0.000	0.000
123	A	160	PHE	0	0.018	0.019	7.244	-0.084	-0.084	0.000	0.000	0.000	0.000
124	A	161	TRP	0	-0.011	-0.017	12.595	-0.061	-0.061	0.000	0.000	0.000	0.000
125	A	162	GLY	0	0.002	-0.009	16.290	0.007	0.007	0.000	0.000	0.000	0.000
126	A	163	LYS	1	0.846	0.918	18.397	-0.456	-0.456	0.000	0.000	0.000	0.000
127	A	164	GLU	-1	-0.946	-0.967	20.873	0.474	0.474	0.000	0.000	0.000	0.000
128	A	165	THR	0	-0.015	-0.011	23.982	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	166	ALA	0	0.026	-0.002	27.745	0.007	0.007	0.000	0.000	0.000	0.000
130	A	167	ASN	0	-0.026	-0.022	30.025	0.004	0.004	0.000	0.000	0.000	0.000
131	A	168	GLN	0	-0.073	-0.026	24.991	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	169	THR	0	0.023	-0.006	20.932	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	170	ASN	0	-0.037	-0.032	20.082	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	171	TYR	0	-0.019	-0.018	15.209	-0.060	-0.060	0.000	0.000	0.000	0.000
135	A	172	THR	0	0.002	-0.027	11.842	-0.079	-0.079	0.000	0.000	0.000	0.000
136	A	173	TYR	0	-0.007	-0.037	11.222	0.081	0.081	0.000	0.000	0.000	0.000
137	A	174	ASN	0	0.009	0.011	6.992	-0.579	-0.579	0.000	0.000	0.000	0.000
138	A	175	VAL	0	0.047	0.038	7.399	0.709	0.709	0.000	0.000	0.000	0.000
139	A	176	LEU	0	-0.010	-0.009	5.410	-0.173	-0.173	0.000	0.000	0.000	0.000
140	A	177	PHE	0	0.003	0.021	7.913	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	178	ALA	0	0.017	0.010	9.635	-0.144	-0.144	0.000	0.000	0.000	0.000
142	A	179	ILE	0	-0.014	-0.005	11.637	-0.061	-0.061	0.000	0.000	0.000	0.000
143	A	180	GLN	0	0.076	0.021	15.408	-0.092	-0.092	0.000	0.000	0.000	0.000
144	A	181	ASN	0	0.083	0.040	17.897	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	182	ALA	0	0.060	0.010	21.377	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	183	GLN	0	-0.054	-0.022	22.932	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	184	THR	0	-0.069	-0.009	18.781	0.022	0.022	0.000	0.000	0.000	0.000
148	A	185	GLY	0	-0.006	0.007	21.846	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	186	GLY	0	0.002	-0.013	22.399	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	187	VAL	0	-0.034	-0.018	18.746	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	188	MET	0	-0.029	0.008	12.724	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	189	TYR	0	0.004	-0.016	15.299	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	190	CYS	0	-0.006	0.007	9.244	0.074	0.074	0.000	0.000	0.000	0.000
154	A	191	VAL	0	-0.027	-0.023	11.768	-0.097	-0.097	0.000	0.000	0.000	0.000
155	A	192	PRO	0	0.018	0.019	8.467	0.349	0.349	0.000	0.000	0.000	0.000
156	A	193	VAL	0	-0.017	-0.009	9.515	-0.515	-0.515	0.000	0.000	0.000	0.000
157	A	194	GLY	0	0.002	0.016	10.132	0.494	0.494	0.000	0.000	0.000	0.000
158	A	195	PHE	0	-0.025	-0.022	12.009	-0.356	-0.356	0.000	0.000	0.000	0.000
159	A	196	GLU	-1	-0.925	-0.975	14.419	0.870	0.870	0.000	0.000	0.000	0.000
160	A	197	ILE	0	-0.027	-0.007	16.203	-0.119	-0.119	0.000	0.000	0.000	0.000
161	A	198	LYS	1	0.979	1.005	19.375	-0.500	-0.500	0.000	0.000	0.000	0.000
162	A	199	VAL	0	0.049	0.025	22.409	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	200	SER	0	-0.034	-0.029	24.687	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	201	ALA	0	0.019	0.013	26.790	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	202	VAL	0	0.019	0.054	26.208	0.030	0.030	0.000	0.000	0.000	0.000
166	A	203	LYS	1	1.028	1.016	17.906	-0.519	-0.519	0.000	0.000	0.000	0.000
167	A	204	GLU	-1	-0.915	-0.970	23.261	0.327	0.327	0.000	0.000	0.000	0.000
168	A	205	GLN	0	0.021	0.001	24.848	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	206	VAL	0	0.004	0.012	21.190	0.009	0.009	0.000	0.000	0.000	0.000
170	A	207	LEU	0	-0.110	-0.055	18.858	0.029	0.029	0.000	0.000	0.000	0.000
171	A	208	PHE	0	-0.076	-0.055	21.830	0.000	0.000	0.000	0.000	0.000	0.000
172	A	209	PHE	0	0.015	0.038	23.437	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	210	THR	0	-0.030	-0.020	23.970	0.021	0.021	0.000	0.000	0.000	0.000
174	A	211	ILE	0	0.044	-0.013	24.154	0.004	0.004	0.000	0.000	0.000	0.000
175	A	212	GLN	0	-0.012	-0.009	26.509	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	213	ASP	-1	-0.795	-0.878	27.790	0.296	0.296	0.000	0.000	0.000	0.000
177	A	214	SER	0	-0.017	-0.034	29.436	0.002	0.002	0.000	0.000	0.000	0.000
178	A	215	ALA	0	-0.014	0.004	27.264	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	216	SER	0	0.010	0.005	29.027	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	217	TYR	0	0.021	0.008	21.921	0.026	0.026	0.000	0.000	0.000	0.000
181	A	218	ASN	0	-0.086	-0.068	24.276	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	219	VAL	0	0.043	0.035	18.860	0.031	0.031	0.000	0.000	0.000	0.000
183	A	220	ASN	0	-0.002	0.014	18.720	0.023	0.023	0.000	0.000	0.000	0.000
184	A	221	ILE	0	0.017	-0.001	16.353	0.107	0.107	0.000	0.000	0.000	0.000
185	A	222	GLN	0	0.000	0.006	14.950	-0.078	-0.078	0.000	0.000	0.000	0.000
186	A	223	SER	0	0.004	0.000	13.651	0.159	0.159	0.000	0.000	0.000	0.000
187	A	224	LEU	0	0.003	0.006	12.617	-0.165	-0.165	0.000	0.000	0.000	0.000
188	A	225	LYS	1	0.888	0.954	14.377	-0.225	-0.225	0.000	0.000	0.000	0.000
189	A	226	PHE	0	0.017	0.009	12.580	-0.081	-0.081	0.000	0.000	0.000	0.000
190	A	227	ALA	0	0.030	0.018	14.733	0.022	0.022	0.000	0.000	0.000	0.000
191	A	228	GLN	0	0.035	0.019	13.337	-0.061	-0.061	0.000	0.000	0.000	0.000
192	A	229	PRO	0	0.038	0.026	16.652	0.022	0.022	0.000	0.000	0.000	0.000
193	A	230	LEU	0	-0.008	0.018	17.265	-0.064	-0.064	0.000	0.000	0.000	0.000
194	A	231	VAL	0	-0.033	-0.029	16.245	0.004	0.004	0.000	0.000	0.000	0.000
195	A	232	SER	0	-0.034	-0.017	17.008	-0.057	-0.057	0.000	0.000	0.000	0.000
196	A	233	SER	0	0.020	-0.005	16.125	-0.060	-0.060	0.000	0.000	0.000	0.000
197	A	234	SER	0	0.006	-0.001	18.418	0.051	0.051	0.000	0.000	0.000	0.000
198	A	235	GLN	0	-0.033	0.005	12.934	0.077	0.077	0.000	0.000	0.000	0.000
199	A	236	TYR	0	-0.036	-0.033	15.429	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	237	PRO	0	-0.034	-0.002	10.629	0.024	0.024	0.000	0.000	0.000	0.000
201	A	238	ILE	0	0.044	0.021	9.672	0.120	0.120	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:ASN)