FMO DATABASE

FMODB ID: 667LZ

Calculation Name: 1TII-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TII

Chain ID: A

ChEMBL ID:

UniProt ID: P43528

Base Structure: X-ray

Registration Date: 2023-03-13

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	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2033468.083126
FMO2-HF: Nuclear repulsion	1960483.063109
FMO2-HF: Total energy	-72985.020017
FMO2-MP2: Total energy	-73200.846383

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:1:ASN)

Summations of interaction energy for fragment #1(A:1: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.
-8.875	-3.383	3.502	-3.315	-5.679	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / 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	3	TYR	0	-0.029	-0.014	2.365	-7.009	-2.849	2.632	-2.551	-4.242	-0.006
4	A	4	PHE	0	-0.018	-0.014	5.993	0.680	0.680	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.824	0.883	9.519	1.019	1.019	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.011	0.020	12.912	0.110	0.110	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.753	-0.831	16.285	-0.858	-0.858	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.052	-0.001	18.973	0.033	0.033	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.765	0.891	19.241	0.800	0.800	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.007	-0.022	21.759	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.022	-0.007	20.193	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.815	-0.879	21.639	-0.384	-0.384	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.801	-0.874	24.462	-0.429	-0.429	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.002	0.021	18.183	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.864	0.916	21.343	0.400	0.400	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.836	0.905	22.671	0.370	0.370	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.005	0.007	22.180	0.023	0.023	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.007	0.009	21.285	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.008	-0.002	17.720	-0.086	-0.086	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.061	-0.024	14.675	0.099	0.099	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.057	0.041	17.090	-0.142	-0.142	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.049	-0.001	18.709	0.030	0.030	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.824	0.906	20.598	0.543	0.543	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.009	0.006	23.731	0.048	0.048	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.010	-0.020	22.834	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.916	-0.943	25.777	-0.447	-0.447	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.933	-0.967	27.049	-0.403	-0.403	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.010	-0.008	24.016	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	29	TYR	0	0.004	-0.011	16.463	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.938	-0.968	19.307	-0.784	-0.784	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.801	0.907	22.606	0.539	0.539	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.072	0.047	25.454	0.030	0.030	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.009	-0.007	23.931	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.053	-0.025	21.022	0.033	0.033	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.002	0.001	24.253	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.042	-0.031	25.542	0.034	0.034	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.032	-0.025	19.909	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.004	-0.007	21.427	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.039	0.029	14.414	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.053	0.033	18.456	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.814	-0.895	20.723	-0.483	-0.483	0.000	0.000	0.000	0.000
42	A	42	HIS	1	0.727	0.852	15.358	1.097	1.097	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.010	-0.001	17.170	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.849	0.905	18.479	0.502	0.502	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.007	0.009	21.645	0.046	0.046	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.009	0.001	21.597	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.057	-0.017	21.329	0.022	0.022	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.026	0.008	23.294	0.026	0.026	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.038	0.035	25.926	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.024	-0.001	20.091	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.042	0.009	16.760	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.844	0.884	16.697	0.662	0.662	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.002	-0.008	16.920	-0.111	-0.111	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.024	0.014	19.120	0.052	0.052	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.804	-0.883	20.187	-0.655	-0.655	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.084	0.039	20.455	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.015	0.019	14.145	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.061	-0.033	14.437	0.136	0.136	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.050	-0.034	12.912	-0.260	-0.260	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.046	-0.026	8.229	-0.189	-0.189	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.038	0.013	8.333	0.022	0.022	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.065	0.021	4.528	-0.162	-0.112	-0.001	-0.006	-0.043	0.000
63	A	63	THR	0	-0.003	-0.002	5.346	1.153	1.153	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.038	0.030	8.062	-0.275	-0.275	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.984	0.989	11.165	-0.299	-0.299	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.003	0.010	10.482	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.049	0.014	11.347	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	68	HIS	0	-0.041	-0.028	13.026	0.031	0.031	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.042	-0.021	15.392	0.011	0.011	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.027	0.006	13.211	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.037	0.015	17.000	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.014	-0.009	18.866	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.029	-0.003	19.928	0.056	0.056	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.038	-0.008	19.650	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.055	-0.019	19.978	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.027	0.021	23.303	0.028	0.028	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.016	-0.005	25.411	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.094	-0.051	25.435	0.014	0.014	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.012	-0.010	26.995	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.823	-0.881	25.258	-0.215	-0.215	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.034	-0.026	18.527	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.001	-0.030	19.161	0.035	0.035	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.033	-0.008	13.427	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.007	-0.031	13.996	0.077	0.077	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.004	-0.007	8.453	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.026	-0.008	8.258	0.293	0.293	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.047	0.033	4.999	-0.951	-0.951	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.001	-0.003	2.309	0.403	1.217	0.872	-0.629	-1.057	-0.003
89	A	89	ALA	0	0.010	-0.001	4.465	1.277	1.455	-0.001	-0.033	-0.144	0.000
90	A	90	PRO	0	0.049	0.014	7.676	-0.236	-0.236	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.017	0.018	10.235	-0.153	-0.153	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.067	-0.014	5.954	0.149	0.149	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.061	0.022	8.689	-0.186	-0.186	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.792	-0.863	8.097	-2.046	-2.046	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.028	-0.003	9.443	0.379	0.379	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.024	-0.010	11.497	0.285	0.285	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.019	-0.001	11.707	0.202	0.202	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.003	0.007	12.621	0.161	0.161	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.003	0.001	14.954	0.128	0.128	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.047	0.029	16.358	0.103	0.103	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.784	0.872	17.944	0.238	0.238	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.044	-0.051	20.361	0.044	0.044	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.026	-0.016	15.270	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.006	-0.010	18.218	0.055	0.055	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.024	-0.009	17.489	0.096	0.096	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.056	0.041	15.253	-0.072	-0.072	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.002	0.002	13.800	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.871	-0.909	13.625	-0.648	-0.648	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.072	-0.037	8.418	-0.118	-0.118	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.743	-0.841	8.787	-1.709	-1.709	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.026	-0.041	5.418	-0.973	-0.973	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.010	0.015	8.563	0.033	0.033	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.001	-0.006	11.098	-0.119	-0.119	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.029	0.007	12.130	0.263	0.263	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.003	0.003	15.195	-0.044	-0.044	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.003	-0.021	15.820	0.136	0.136	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.045	-0.008	11.565	-0.189	-0.189	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.050	0.044	13.363	0.173	0.173	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.010	-0.020	14.184	-0.153	-0.153	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.005	-0.003	14.204	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.030	0.013	8.016	0.582	0.582	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.052	-0.010	9.698	-0.382	-0.382	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.029	0.008	6.284	0.400	0.400	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.005	-0.020	10.923	0.310	0.310	0.000	0.000	0.000	0.000
125	A	125	TRP	0	0.007	0.008	13.778	-0.169	-0.169	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.012	-0.005	12.464	0.149	0.149	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.814	0.897	17.534	0.110	0.110	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.026	-0.011	19.022	0.051	0.051	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.030	0.024	22.204	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.012	-0.018	25.930	0.023	0.023	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.012	0.022	23.309	0.014	0.014	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.005	0.011	22.561	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.006	-0.007	17.064	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.840	-0.906	21.301	-0.041	-0.041	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.036	-0.016	21.677	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.013	-0.019	17.794	0.018	0.018	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.048	-0.016	11.268	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.000	-0.001	15.956	0.023	0.023	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.908	0.955	13.574	-0.114	-0.114	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.026	0.006	14.444	0.192	0.192	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.921	0.950	15.610	0.217	0.217	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.846	-0.917	17.533	-0.492	-0.492	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.014	0.012	7.061	0.220	0.220	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.796	0.891	12.898	0.803	0.803	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.969	0.981	9.757	0.182	0.182	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.898	-0.969	9.845	-0.719	-0.719	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.002	0.005	11.861	0.058	0.058	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.040	0.013	6.693	-0.099	-0.099	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.882	0.944	5.962	-0.517	-0.517	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.004	-0.006	5.517	0.449	0.449	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.028	0.016	5.731	0.344	0.344	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.010	-0.021	3.875	-0.498	-0.256	0.001	-0.092	-0.151	0.000
153	A	153	ALA	0	-0.021	-0.009	4.673	-0.085	-0.037	-0.001	-0.004	-0.042	0.000
154	A	154	ALA	0	0.021	0.020	6.473	0.728	0.728	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.009	0.015	9.513	-0.191	-0.191	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.014	-0.013	11.238	-0.223	-0.223	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.895	-0.961	13.547	-0.638	-0.638	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.897	-0.950	14.912	-0.847	-0.847	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.004	-0.012	15.019	0.013	0.013	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.075	-0.043	15.869	0.083	0.083	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.857	0.917	18.919	0.483	0.483	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.059	-0.030	16.228	0.045	0.045	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.003	0.012	18.595	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.011	0.000	19.592	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.004	-0.001	20.586	0.013	0.013	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.002	0.004	24.736	0.008	0.008	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.832	-0.933	28.416	-0.269	-0.269	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.019	-0.007	31.308	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.059	-0.018	24.795	0.012	0.012	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.052	0.007	28.552	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.024	0.025	23.775	0.011	0.011	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.048	-0.030	23.184	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.945	-0.979	27.688	-0.187	-0.187	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.847	-0.882	25.751	-0.252	-0.252	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.031	0.009	24.077	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.006	-0.010	19.613	0.017	0.017	0.000	0.000	0.000	0.000
177	A	177	TRP	0	-0.004	-0.029	18.943	0.034	0.034	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.871	0.921	23.125	0.205	0.205	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.863	-0.911	24.499	-0.210	-0.210	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.024	-0.023	20.472	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.034	0.043	23.919	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.001	0.008	24.697	0.021	0.021	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.002	-0.015	27.550	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.038	-0.019	30.616	0.013	0.013	0.000	0.000	0.000	0.000
185	A	185	CYS	0	-0.024	-0.008	28.382	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.006	0.020	29.155	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.007	0.007	31.864	0.014	0.014	0.000	0.000	0.000	0.000

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