FMO DATABASE

FMODB ID: 6N7QZ

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	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	201
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2243129.323579
FMO2-HF: Nuclear repulsion	2166035.378134
FMO2-HF: Total energy	-77093.945445
FMO2-MP2: Total energy	-77319.33808

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.
-31.283	-25.385	18.948	-10.907	-13.938	-0.016

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 : -0.011 / q_NPA : -0.018

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	-0.008	-0.001	2.041	-13.106	-9.652	5.635	-4.416	-4.673	0.041
4	A	41	LEU	0	0.005	0.001	3.673	0.162	0.409	0.022	0.053	-0.322	0.001
5	A	42	SER	0	-0.033	-0.022	4.259	-1.373	-1.229	-0.001	-0.016	-0.128	0.000
6	A	43	ILE	0	-0.036	-0.005	6.706	-0.620	-0.620	0.000	0.000	0.000	0.000
7	A	44	ASN	0	-0.002	-0.013	9.194	-0.079	-0.079	0.000	0.000	0.000	0.000
8	A	45	GLU	-1	-0.825	-0.907	11.894	0.281	0.281	0.000	0.000	0.000	0.000
9	A	46	ILE	0	-0.047	-0.029	11.876	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	47	ASP	-1	-0.827	-0.918	16.440	0.002	0.002	0.000	0.000	0.000	0.000
11	A	48	ASN	0	-0.036	-0.019	18.954	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	49	PRO	0	0.071	0.008	17.051	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	50	ASN	0	0.007	0.018	16.336	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	51	TYR	0	0.036	0.017	15.010	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	52	ILE	0	0.021	0.024	11.380	-0.059	-0.059	0.000	0.000	0.000	0.000
16	A	53	LEU	0	0.001	0.003	10.117	-0.179	-0.179	0.000	0.000	0.000	0.000
17	A	54	GLN	0	0.004	-0.007	9.749	-0.223	-0.223	0.000	0.000	0.000	0.000
18	A	55	ALA	0	0.043	0.013	9.307	-0.175	-0.175	0.000	0.000	0.000	0.000
19	A	56	ILE	0	0.011	0.004	5.228	-0.228	-0.228	0.000	0.000	0.000	0.000
20	A	57	MET	0	-0.048	-0.025	4.975	-1.632	-1.571	-0.001	0.000	-0.059	0.000
21	A	58	LEU	0	0.010	0.005	6.617	-0.379	-0.379	0.000	0.000	0.000	0.000
22	A	59	ALA	0	0.034	0.013	3.088	-0.314	0.393	0.055	-0.288	-0.473	0.000
23	A	60	ASN	0	-0.019	-0.018	1.901	-18.191	-19.282	10.862	-4.713	-5.058	-0.049
24	A	61	ALA	0	-0.012	0.017	3.212	2.960	2.453	0.041	0.606	-0.140	0.000
25	A	62	PHE	0	0.030	-0.013	5.351	0.599	0.599	0.000	0.000	0.000	0.000
26	A	63	GLN	0	0.056	0.034	2.562	1.815	4.570	2.337	-2.093	-2.999	-0.009
27	A	64	ASN	0	-0.065	-0.041	4.432	0.521	0.588	-0.001	-0.018	-0.048	0.000
28	A	65	ALA	0	-0.023	-0.019	7.535	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	66	LEU	0	-0.030	-0.004	5.028	0.024	0.024	0.000	0.000	0.000	0.000
30	A	67	VAL	0	-0.016	-0.009	9.377	-0.302	-0.302	0.000	0.000	0.000	0.000
31	A	68	PRO	0	0.020	0.011	12.269	0.119	0.119	0.000	0.000	0.000	0.000
32	A	69	THR	0	0.019	0.013	14.101	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	70	SER	0	0.010	0.004	16.799	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	71	THR	0	0.054	0.011	20.100	0.016	0.016	0.000	0.000	0.000	0.000
35	A	72	ASP	-1	-0.887	-0.942	21.525	0.197	0.197	0.000	0.000	0.000	0.000
36	A	73	PHE	0	-0.043	-0.013	17.084	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	74	GLY	0	0.029	0.002	19.403	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	75	ASP	-1	-0.946	-0.954	15.297	0.211	0.211	0.000	0.000	0.000	0.000
39	A	76	ALA	0	0.016	0.011	13.497	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	77	LEU	0	0.004	0.019	8.015	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	78	ARG	1	0.797	0.878	10.223	-0.561	-0.561	0.000	0.000	0.000	0.000
42	A	79	PHE	0	0.033	0.027	8.282	-0.185	-0.185	0.000	0.000	0.000	0.000
43	A	80	SER	0	-0.004	0.000	10.068	-0.205	-0.205	0.000	0.000	0.000	0.000
44	A	81	MET	0	0.026	0.015	13.032	-0.067	-0.067	0.000	0.000	0.000	0.000
45	A	82	PRO	0	0.021	-0.005	14.776	-0.068	-0.068	0.000	0.000	0.000	0.000
46	A	83	LYS	1	0.875	0.946	12.001	-0.227	-0.227	0.000	0.000	0.000	0.000
47	A	84	GLY	0	0.025	-0.004	11.306	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	85	LEU	0	-0.010	-0.011	12.306	-0.112	-0.112	0.000	0.000	0.000	0.000
49	A	86	GLU	-1	-0.886	-0.924	14.289	0.050	0.050	0.000	0.000	0.000	0.000
50	A	87	ILE	0	-0.012	-0.001	8.720	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	88	ALA	0	0.019	0.012	12.200	-0.105	-0.105	0.000	0.000	0.000	0.000
52	A	89	ASN	0	-0.090	-0.048	13.635	-0.032	-0.032	0.000	0.000	0.000	0.000
53	A	90	THR	0	-0.080	-0.040	13.034	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	91	ILE	0	-0.035	-0.005	9.597	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	92	THR	0	-0.013	0.006	13.203	0.110	0.110	0.000	0.000	0.000	0.000
56	A	93	PRO	0	-0.021	-0.026	14.594	-0.075	-0.075	0.000	0.000	0.000	0.000
57	A	94	MET	0	0.019	0.017	16.287	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	95	GLY	0	0.034	0.014	16.449	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	96	ALA	0	-0.047	-0.016	17.376	0.017	0.017	0.000	0.000	0.000	0.000
60	A	97	VAL	0	0.005	-0.003	15.354	0.001	0.001	0.000	0.000	0.000	0.000
61	A	98	VAL	0	-0.042	-0.015	17.748	0.002	0.002	0.000	0.000	0.000	0.000
62	A	99	SER	0	-0.020	-0.024	18.561	0.004	0.004	0.000	0.000	0.000	0.000
63	A	100	TYR	0	0.019	-0.007	17.662	0.017	0.017	0.000	0.000	0.000	0.000
64	A	101	VAL	0	-0.020	-0.003	17.900	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	102	ASP	-1	-0.817	-0.906	18.030	0.445	0.445	0.000	0.000	0.000	0.000
66	A	103	GLN	0	0.010	0.009	20.107	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	104	ASN	0	0.015	0.010	21.065	0.057	0.057	0.000	0.000	0.000	0.000
68	A	105	VAL	0	-0.004	0.004	22.464	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	106	THR	0	0.009	0.009	24.068	0.014	0.014	0.000	0.000	0.000	0.000
70	A	107	GLN	0	-0.018	-0.023	26.769	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	108	THR	0	0.028	0.008	28.837	0.003	0.003	0.000	0.000	0.000	0.000
72	A	109	ASN	0	-0.019	-0.016	31.726	0.002	0.002	0.000	0.000	0.000	0.000
73	A	110	ASN	0	0.016	0.017	30.766	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	111	GLN	0	0.006	0.000	29.402	0.012	0.012	0.000	0.000	0.000	0.000
75	A	112	VAL	0	0.021	0.015	23.492	0.010	0.010	0.000	0.000	0.000	0.000
76	A	113	SER	0	0.042	0.017	24.787	0.030	0.030	0.000	0.000	0.000	0.000
77	A	114	VAL	0	-0.007	0.011	26.047	0.010	0.010	0.000	0.000	0.000	0.000
78	A	115	MET	0	-0.038	0.000	21.887	0.010	0.010	0.000	0.000	0.000	0.000
79	A	116	ILE	0	0.019	0.014	20.870	0.025	0.025	0.000	0.000	0.000	0.000
80	A	117	ASN	0	-0.013	-0.026	22.155	0.012	0.012	0.000	0.000	0.000	0.000
81	A	118	LYS	1	0.832	0.916	24.454	-0.236	-0.236	0.000	0.000	0.000	0.000
82	A	119	VAL	0	0.010	0.002	17.891	0.002	0.002	0.000	0.000	0.000	0.000
83	A	120	LEU	0	0.029	0.020	19.720	0.025	0.025	0.000	0.000	0.000	0.000
84	A	121	GLU	-1	-0.819	-0.888	21.431	0.234	0.234	0.000	0.000	0.000	0.000
85	A	122	VAL	0	-0.021	0.009	19.567	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	123	LEU	0	0.021	0.002	15.435	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	124	LYS	1	0.844	0.904	18.971	-0.260	-0.260	0.000	0.000	0.000	0.000
88	A	125	THR	0	-0.074	-0.033	21.921	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	126	VAL	0	-0.044	0.000	16.221	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	127	LEU	0	0.038	0.018	16.084	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	128	GLY	0	0.052	0.039	19.369	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	129	VAL	0	0.002	-0.002	22.943	0.009	0.009	0.000	0.000	0.000	0.000
93	A	130	ALA	0	0.022	0.010	25.139	0.007	0.007	0.000	0.000	0.000	0.000
94	A	131	LEU	0	0.021	0.024	17.467	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	132	SER	0	0.024	-0.005	20.851	0.027	0.027	0.000	0.000	0.000	0.000
96	A	133	GLY	0	-0.016	-0.005	21.866	0.011	0.011	0.000	0.000	0.000	0.000
97	A	134	SER	0	-0.078	-0.052	21.091	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	135	VAL	0	0.000	-0.001	17.274	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	136	ILE	0	0.021	0.029	19.305	0.050	0.050	0.000	0.000	0.000	0.000
100	A	137	ASP	-1	-0.870	-0.921	21.224	0.226	0.226	0.000	0.000	0.000	0.000
101	A	138	GLN	0	0.003	-0.019	16.303	0.029	0.029	0.000	0.000	0.000	0.000
102	A	139	LEU	0	-0.017	-0.004	15.960	0.088	0.088	0.000	0.000	0.000	0.000
103	A	140	THR	0	-0.010	-0.028	17.478	0.048	0.048	0.000	0.000	0.000	0.000
104	A	141	ALA	0	-0.002	0.012	17.727	0.011	0.011	0.000	0.000	0.000	0.000
105	A	142	ALA	0	0.008	0.010	13.300	0.024	0.024	0.000	0.000	0.000	0.000
106	A	143	VAL	0	-0.001	0.005	15.030	0.065	0.065	0.000	0.000	0.000	0.000
107	A	144	THR	0	-0.004	-0.026	17.140	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	145	ASN	0	-0.042	-0.011	15.497	-0.077	-0.077	0.000	0.000	0.000	0.000
109	A	146	THR	0	0.029	0.031	14.671	0.088	0.088	0.000	0.000	0.000	0.000
110	A	147	PHE	0	-0.039	-0.020	15.741	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	148	THR	0	-0.038	-0.025	18.923	-0.064	-0.064	0.000	0.000	0.000	0.000
112	A	149	ASN	0	-0.016	-0.019	18.657	0.009	0.009	0.000	0.000	0.000	0.000
113	A	150	LEU	0	0.051	0.032	16.098	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	151	ASN	0	0.036	0.012	17.614	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	152	THR	0	-0.080	-0.045	16.867	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	153	GLN	0	0.049	0.029	13.276	0.136	0.136	0.000	0.000	0.000	0.000
117	A	154	LYS	1	0.846	0.937	13.106	-0.108	-0.108	0.000	0.000	0.000	0.000
118	A	155	ASN	0	0.016	0.008	12.856	0.029	0.029	0.000	0.000	0.000	0.000
119	A	156	GLU	-1	-0.917	-0.943	9.305	-0.236	-0.236	0.000	0.000	0.000	0.000
120	A	157	ALA	0	0.006	0.004	4.490	0.124	0.185	-0.001	-0.022	-0.038	0.000
121	A	158	TRP	0	0.015	0.017	6.231	0.422	0.422	0.000	0.000	0.000	0.000
122	A	159	ILE	0	-0.050	-0.019	7.457	0.113	0.113	0.000	0.000	0.000	0.000
123	A	160	PHE	0	0.019	0.017	7.222	-0.237	-0.237	0.000	0.000	0.000	0.000
124	A	161	TRP	0	-0.024	-0.033	12.982	0.047	0.047	0.000	0.000	0.000	0.000
125	A	162	GLY	0	0.014	0.012	16.515	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	163	LYS	1	0.809	0.895	18.847	-0.222	-0.222	0.000	0.000	0.000	0.000
127	A	164	GLU	-1	-0.783	-0.882	20.684	0.220	0.220	0.000	0.000	0.000	0.000
128	A	165	THR	0	0.001	-0.014	24.242	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	166	ALA	0	0.025	-0.004	28.061	0.004	0.004	0.000	0.000	0.000	0.000
130	A	167	ASN	0	-0.035	-0.020	30.133	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	168	GLN	0	-0.090	-0.038	25.056	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	169	THR	0	0.016	0.000	20.934	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	170	ASN	0	-0.028	-0.012	20.346	0.008	0.008	0.000	0.000	0.000	0.000
134	A	171	TYR	0	-0.021	-0.037	15.162	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	172	THR	0	0.011	-0.010	11.896	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	173	TYR	0	-0.017	-0.033	11.181	0.052	0.052	0.000	0.000	0.000	0.000
137	A	174	ASN	0	-0.019	-0.002	6.745	-0.225	-0.225	0.000	0.000	0.000	0.000
138	A	175	VAL	0	0.033	0.013	7.551	0.512	0.512	0.000	0.000	0.000	0.000
139	A	176	LEU	0	0.010	-0.004	4.818	-0.104	-0.104	0.000	0.000	0.000	0.000
140	A	177	PHE	0	0.019	0.024	7.964	-0.094	-0.094	0.000	0.000	0.000	0.000
141	A	178	ALA	0	0.005	0.008	8.786	-0.155	-0.155	0.000	0.000	0.000	0.000
142	A	179	ILE	0	-0.005	-0.004	10.824	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	180	GLN	0	0.048	0.007	14.637	-0.063	-0.063	0.000	0.000	0.000	0.000
144	A	181	ASN	0	0.068	0.039	17.138	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	182	ALA	0	0.048	0.014	20.606	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	183	GLN	0	-0.063	-0.024	22.574	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	184	THR	0	-0.080	-0.035	17.807	0.017	0.017	0.000	0.000	0.000	0.000
148	A	185	GLY	0	-0.010	0.000	21.169	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	186	GLY	0	0.002	-0.002	22.152	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	187	VAL	0	-0.047	-0.031	18.443	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	188	MET	0	-0.010	0.007	12.387	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	189	TYR	0	-0.001	-0.012	14.864	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	190	CYS	0	-0.020	-0.005	8.905	-0.042	-0.042	0.000	0.000	0.000	0.000
154	A	191	VAL	0	-0.012	-0.006	11.137	-0.041	-0.041	0.000	0.000	0.000	0.000
155	A	192	PRO	0	0.020	0.022	8.138	0.254	0.254	0.000	0.000	0.000	0.000
156	A	193	VAL	0	-0.032	-0.007	9.366	-0.385	-0.385	0.000	0.000	0.000	0.000
157	A	194	GLY	0	0.027	0.028	9.754	0.479	0.479	0.000	0.000	0.000	0.000
158	A	195	PHE	0	-0.036	-0.017	11.471	-0.294	-0.294	0.000	0.000	0.000	0.000
159	A	196	GLU	-1	-0.836	-0.918	13.852	0.565	0.565	0.000	0.000	0.000	0.000
160	A	197	ILE	0	-0.033	-0.006	16.156	-0.078	-0.078	0.000	0.000	0.000	0.000
161	A	198	LYS	1	0.905	0.963	19.133	-0.283	-0.283	0.000	0.000	0.000	0.000
162	A	199	VAL	0	0.024	0.005	22.295	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	200	SER	0	-0.023	-0.012	24.505	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	201	ALA	0	0.022	0.012	26.563	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	202	VAL	0	0.006	0.036	26.250	0.015	0.015	0.000	0.000	0.000	0.000
166	A	203	LYS	1	0.860	0.919	18.841	-0.198	-0.198	0.000	0.000	0.000	0.000
167	A	204	GLU	-1	-0.847	-0.942	23.711	0.158	0.158	0.000	0.000	0.000	0.000
168	A	205	GLN	0	-0.041	-0.023	25.487	0.002	0.002	0.000	0.000	0.000	0.000
169	A	206	VAL	0	0.007	0.009	20.992	0.008	0.008	0.000	0.000	0.000	0.000
170	A	207	LEU	0	-0.068	-0.029	19.630	0.025	0.025	0.000	0.000	0.000	0.000
171	A	208	PHE	0	-0.053	-0.037	22.054	0.007	0.007	0.000	0.000	0.000	0.000
172	A	209	PHE	0	-0.005	0.023	23.242	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	210	THR	0	0.009	-0.021	23.597	0.019	0.019	0.000	0.000	0.000	0.000
174	A	211	ILE	0	0.037	-0.008	24.032	0.009	0.009	0.000	0.000	0.000	0.000
175	A	212	GLN	0	-0.003	-0.007	26.240	0.002	0.002	0.000	0.000	0.000	0.000
176	A	213	ASP	-1	-0.783	-0.844	27.579	0.171	0.171	0.000	0.000	0.000	0.000
177	A	214	SER	0	-0.019	-0.034	29.265	0.006	0.006	0.000	0.000	0.000	0.000
178	A	215	ALA	0	0.006	0.022	27.143	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	216	SER	0	0.009	-0.005	29.094	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	217	TYR	0	0.023	0.006	21.917	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	218	ASN	0	-0.086	-0.059	24.228	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	219	VAL	0	0.042	0.038	18.627	0.017	0.017	0.000	0.000	0.000	0.000
183	A	220	ASN	0	-0.015	-0.003	18.321	0.020	0.020	0.000	0.000	0.000	0.000
184	A	221	ILE	0	0.010	-0.001	16.377	0.080	0.080	0.000	0.000	0.000	0.000
185	A	222	GLN	0	0.009	0.013	14.755	-0.041	-0.041	0.000	0.000	0.000	0.000
186	A	223	SER	0	-0.018	-0.034	13.454	0.130	0.130	0.000	0.000	0.000	0.000
187	A	224	LEU	0	-0.017	-0.005	12.072	-0.112	-0.112	0.000	0.000	0.000	0.000
188	A	225	LYS	1	0.880	0.951	13.672	-0.097	-0.097	0.000	0.000	0.000	0.000
189	A	226	PHE	0	0.032	0.014	12.043	-0.052	-0.052	0.000	0.000	0.000	0.000
190	A	227	ALA	0	0.009	0.001	14.265	0.022	0.022	0.000	0.000	0.000	0.000
191	A	228	GLN	0	0.036	0.018	13.332	-0.062	-0.062	0.000	0.000	0.000	0.000
192	A	229	PRO	0	0.025	0.015	16.362	0.017	0.017	0.000	0.000	0.000	0.000
193	A	230	LEU	0	-0.027	0.008	16.944	-0.051	-0.051	0.000	0.000	0.000	0.000
194	A	231	VAL	0	-0.025	-0.020	15.841	0.018	0.018	0.000	0.000	0.000	0.000
195	A	232	SER	0	-0.025	-0.014	16.726	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	233	SER	0	-0.004	-0.007	15.519	0.007	0.007	0.000	0.000	0.000	0.000
197	A	234	SER	0	-0.010	-0.005	17.680	0.039	0.039	0.000	0.000	0.000	0.000
198	A	235	GLN	0	-0.025	-0.022	13.339	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	236	TYR	0	-0.001	-0.008	15.084	-0.051	-0.051	0.000	0.000	0.000	0.000
200	A	237	PRO	0	-0.042	-0.002	10.274	0.038	0.038	0.000	0.000	0.000	0.000
201	A	238	ILE	0	0.031	0.016	9.301	0.055	0.055	0.000	0.000	0.000	0.000

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