FMO DATABASE

FMODB ID: 3K8ZL

Calculation Name: 1KNB-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1KNB

Chain ID: A

ChEMBL ID:

UniProt ID: P11818

Base Structure: X-ray

Registration Date: 2025-10-03

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1950584.81407
FMO2-HF: Nuclear repulsion	1879699.222842
FMO2-HF: Total energy	-70885.591228
FMO2-MP2: Total energy	-71093.915463

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:396:ASN)

Summations of interaction energy for fragment #1(A:396: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.
-18.509	-13.379	8.468	-5.108	-8.49	-0.039

Interaction energy analysis for fragmet #1(A:396:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.813 / q_NPA : 0.895

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	398	LYS	1	0.886	0.921	3.881	31.576	32.450	-0.010	-0.303	-0.560	0.000
4	A	399	LEU	0	-0.019	-0.003	2.177	1.587	3.620	2.471	-1.445	-3.059	0.002
5	A	400	THR	0	-0.081	-0.060	2.242	-28.008	-27.068	5.862	-2.969	-3.833	-0.039
6	A	401	LEU	0	0.012	0.036	3.592	3.091	3.207	0.008	-0.058	-0.066	-0.001
31	A	426	THR	0	0.013	-0.008	3.316	-11.470	-11.144	0.014	-0.064	-0.276	0.000
86	A	481	ARG	1	0.834	0.942	2.907	60.175	61.016	0.123	-0.269	-0.696	-0.001
7	A	402	TRP	0	-0.046	-0.040	7.199	-1.381	-1.381	0.000	0.000	0.000	0.000
8	A	403	THR	0	0.021	0.016	9.283	0.968	0.968	0.000	0.000	0.000	0.000
9	A	404	THR	0	-0.025	0.009	10.357	2.247	2.247	0.000	0.000	0.000	0.000
10	A	405	PRO	0	0.014	0.004	9.961	1.009	1.009	0.000	0.000	0.000	0.000
11	A	406	ALA	0	-0.011	-0.010	11.733	1.353	1.353	0.000	0.000	0.000	0.000
12	A	407	PRO	0	-0.004	0.025	14.617	0.846	0.846	0.000	0.000	0.000	0.000
13	A	408	SER	0	0.061	0.009	16.780	1.046	1.046	0.000	0.000	0.000	0.000
14	A	409	PRO	0	-0.049	-0.032	19.750	-0.450	-0.450	0.000	0.000	0.000	0.000
15	A	410	ASN	0	-0.001	0.008	16.534	0.946	0.946	0.000	0.000	0.000	0.000
16	A	411	CYS	0	-0.031	-0.004	20.264	-0.348	-0.348	0.000	0.000	0.000	0.000
17	A	412	ARG	1	0.896	0.951	22.168	10.884	10.884	0.000	0.000	0.000	0.000
18	A	413	LEU	0	-0.037	-0.018	23.902	-0.126	-0.126	0.000	0.000	0.000	0.000
19	A	414	ASN	0	-0.034	-0.021	27.265	0.515	0.515	0.000	0.000	0.000	0.000
20	A	415	ALA	0	-0.044	-0.025	30.189	0.226	0.226	0.000	0.000	0.000	0.000
21	A	416	GLU	-1	-0.868	-0.950	28.152	-10.701	-10.701	0.000	0.000	0.000	0.000
22	A	417	LYS	1	0.906	0.941	22.622	13.825	13.825	0.000	0.000	0.000	0.000
23	A	418	ASP	-1	-0.744	-0.850	25.858	-11.197	-11.197	0.000	0.000	0.000	0.000
24	A	419	ALA	0	0.055	0.018	23.528	0.195	0.195	0.000	0.000	0.000	0.000
25	A	420	LYS	1	0.891	0.963	19.466	14.404	14.404	0.000	0.000	0.000	0.000
26	A	421	LEU	0	0.038	0.011	16.450	0.218	0.218	0.000	0.000	0.000	0.000
27	A	422	THR	0	-0.021	-0.004	12.943	-0.732	-0.732	0.000	0.000	0.000	0.000
28	A	423	LEU	0	0.000	-0.014	12.324	0.707	0.707	0.000	0.000	0.000	0.000
29	A	424	VAL	0	-0.005	-0.004	6.622	-1.855	-1.855	0.000	0.000	0.000	0.000
30	A	425	LEU	0	0.030	0.023	8.255	1.912	1.912	0.000	0.000	0.000	0.000
32	A	427	LYS	1	0.793	0.895	4.973	31.731	31.731	0.000	0.000	0.000	0.000
33	A	428	CYS	0	-0.054	-0.020	5.992	-2.597	-2.597	0.000	0.000	0.000	0.000
34	A	429	GLY	0	0.014	0.001	8.041	2.963	2.963	0.000	0.000	0.000	0.000
35	A	430	SER	0	0.025	0.014	10.077	-0.151	-0.151	0.000	0.000	0.000	0.000
36	A	431	GLN	0	0.023	0.020	12.140	1.244	1.244	0.000	0.000	0.000	0.000
37	A	432	ILE	0	-0.020	0.011	8.819	-2.691	-2.691	0.000	0.000	0.000	0.000
38	A	433	LEU	0	-0.001	-0.003	8.376	2.570	2.570	0.000	0.000	0.000	0.000
39	A	434	ALA	0	-0.006	-0.005	8.806	-3.566	-3.566	0.000	0.000	0.000	0.000
40	A	435	THR	0	-0.022	-0.014	9.881	2.103	2.103	0.000	0.000	0.000	0.000
41	A	436	VAL	0	0.010	0.005	12.273	-0.956	-0.956	0.000	0.000	0.000	0.000
42	A	437	SER	0	0.018	0.007	15.073	1.034	1.034	0.000	0.000	0.000	0.000
43	A	438	VAL	0	0.012	0.014	17.830	-0.523	-0.523	0.000	0.000	0.000	0.000
44	A	439	LEU	0	0.018	0.012	20.645	0.380	0.380	0.000	0.000	0.000	0.000
45	A	440	ALA	0	-0.006	0.003	23.110	-0.180	-0.180	0.000	0.000	0.000	0.000
46	A	441	VAL	0	-0.056	-0.041	24.780	0.041	0.041	0.000	0.000	0.000	0.000
47	A	442	LYS	1	0.856	0.938	27.599	10.777	10.777	0.000	0.000	0.000	0.000
48	A	443	GLY	0	0.037	0.021	30.598	-0.161	-0.161	0.000	0.000	0.000	0.000
49	A	444	SER	0	0.001	-0.004	33.342	-0.097	-0.097	0.000	0.000	0.000	0.000
50	A	445	LEU	0	0.051	0.017	28.445	0.107	0.107	0.000	0.000	0.000	0.000
51	A	446	ALA	0	-0.022	0.013	29.493	-0.272	-0.272	0.000	0.000	0.000	0.000
52	A	447	PRO	0	0.021	0.010	31.484	0.111	0.111	0.000	0.000	0.000	0.000
53	A	448	ILE	0	-0.018	-0.011	30.671	0.065	0.065	0.000	0.000	0.000	0.000
54	A	449	SER	0	0.002	0.005	34.105	0.353	0.353	0.000	0.000	0.000	0.000
55	A	450	GLY	0	0.021	-0.017	37.279	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	451	THR	0	-0.065	-0.026	38.332	0.085	0.085	0.000	0.000	0.000	0.000
57	A	452	VAL	0	-0.013	-0.002	33.674	-0.038	-0.038	0.000	0.000	0.000	0.000
58	A	453	GLN	0	0.059	0.020	34.749	0.068	0.068	0.000	0.000	0.000	0.000
59	A	454	SER	0	0.024	0.013	30.785	-0.142	-0.142	0.000	0.000	0.000	0.000
60	A	455	ALA	0	-0.019	0.004	27.383	0.149	0.149	0.000	0.000	0.000	0.000
61	A	456	HIS	0	0.029	0.019	26.348	-0.513	-0.513	0.000	0.000	0.000	0.000
62	A	457	LEU	0	0.015	0.011	20.227	0.041	0.041	0.000	0.000	0.000	0.000
63	A	458	ILE	0	-0.013	-0.007	22.740	-0.425	-0.425	0.000	0.000	0.000	0.000
64	A	459	ILE	0	0.003	0.010	16.790	0.098	0.098	0.000	0.000	0.000	0.000
65	A	460	ARG	1	0.839	0.908	20.558	11.623	11.623	0.000	0.000	0.000	0.000
66	A	461	PHE	0	0.012	-0.003	15.411	-0.325	-0.325	0.000	0.000	0.000	0.000
67	A	462	ASP	-1	-0.709	-0.860	19.900	-14.689	-14.689	0.000	0.000	0.000	0.000
68	A	463	GLU	-1	-0.910	-0.980	20.272	-13.728	-13.728	0.000	0.000	0.000	0.000
69	A	464	ASN	0	-0.015	-0.008	18.376	-0.651	-0.651	0.000	0.000	0.000	0.000
70	A	465	GLY	0	0.035	-0.003	15.823	-1.303	-1.303	0.000	0.000	0.000	0.000
71	A	466	VAL	0	-0.012	0.009	15.592	-1.399	-1.399	0.000	0.000	0.000	0.000
72	A	467	LEU	0	-0.046	-0.016	17.015	0.680	0.680	0.000	0.000	0.000	0.000
73	A	468	LEU	0	0.011	-0.001	19.308	0.434	0.434	0.000	0.000	0.000	0.000
74	A	469	ASN	0	0.009	-0.012	23.104	-0.216	-0.216	0.000	0.000	0.000	0.000
75	A	470	ASN	0	-0.043	-0.009	25.231	0.110	0.110	0.000	0.000	0.000	0.000
76	A	471	SER	0	0.006	0.005	21.425	0.222	0.222	0.000	0.000	0.000	0.000
77	A	472	PHE	0	-0.035	-0.020	23.561	0.136	0.136	0.000	0.000	0.000	0.000
78	A	473	LEU	0	-0.017	-0.008	15.746	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	474	ASP	-1	-0.818	-0.906	20.037	-14.371	-14.371	0.000	0.000	0.000	0.000
80	A	475	PRO	0	0.016	-0.009	17.722	-0.995	-0.995	0.000	0.000	0.000	0.000
81	A	476	GLU	-1	-0.963	-0.962	17.257	-15.681	-15.681	0.000	0.000	0.000	0.000
82	A	477	TYR	0	-0.052	-0.032	14.820	-0.482	-0.482	0.000	0.000	0.000	0.000
83	A	478	TRP	0	-0.013	-0.006	11.943	-1.773	-1.773	0.000	0.000	0.000	0.000
84	A	479	ASN	0	0.014	-0.013	11.511	0.115	0.115	0.000	0.000	0.000	0.000
85	A	480	PHE	0	0.014	-0.006	6.660	-2.194	-2.194	0.000	0.000	0.000	0.000
87	A	482	ASN	0	-0.011	-0.019	6.334	-3.682	-3.682	0.000	0.000	0.000	0.000
88	A	483	GLY	0	0.033	0.022	7.452	3.239	3.239	0.000	0.000	0.000	0.000
89	A	484	ASP	-1	-0.921	-0.974	7.603	-34.584	-34.584	0.000	0.000	0.000	0.000
90	A	485	LEU	0	0.007	-0.012	10.093	2.219	2.219	0.000	0.000	0.000	0.000
91	A	486	THR	0	0.027	0.008	9.383	-3.906	-3.906	0.000	0.000	0.000	0.000
92	A	487	GLU	-1	-0.837	-0.903	9.265	-27.867	-27.867	0.000	0.000	0.000	0.000
93	A	488	GLY	0	0.004	0.004	11.761	1.350	1.350	0.000	0.000	0.000	0.000
94	A	489	THR	0	-0.026	-0.009	14.927	1.694	1.694	0.000	0.000	0.000	0.000
95	A	490	ALA	0	0.037	0.029	14.878	-1.589	-1.589	0.000	0.000	0.000	0.000
96	A	491	TYR	0	-0.060	-0.038	12.347	0.021	0.021	0.000	0.000	0.000	0.000
97	A	492	THR	0	0.012	-0.003	14.423	0.553	0.553	0.000	0.000	0.000	0.000
98	A	493	ASN	0	-0.005	-0.010	14.832	0.034	0.034	0.000	0.000	0.000	0.000
99	A	494	ALA	0	0.003	0.005	11.187	-1.965	-1.965	0.000	0.000	0.000	0.000
100	A	495	VAL	0	0.050	0.039	12.739	-0.429	-0.429	0.000	0.000	0.000	0.000
101	A	496	GLY	0	0.044	0.024	12.129	0.240	0.240	0.000	0.000	0.000	0.000
102	A	497	PHE	0	-0.022	-0.030	5.573	-2.383	-2.383	0.000	0.000	0.000	0.000
103	A	498	MET	0	-0.041	0.032	11.245	0.887	0.887	0.000	0.000	0.000	0.000
104	A	499	PRO	0	-0.011	-0.017	14.967	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	500	ASN	0	0.026	0.014	17.168	1.621	1.621	0.000	0.000	0.000	0.000
106	A	501	LEU	0	0.021	0.005	19.204	0.604	0.604	0.000	0.000	0.000	0.000
107	A	502	SER	0	-0.026	-0.007	22.561	0.820	0.820	0.000	0.000	0.000	0.000
108	A	503	ALA	0	-0.096	-0.039	20.878	0.478	0.478	0.000	0.000	0.000	0.000
109	A	504	TYR	0	-0.006	-0.013	18.252	0.172	0.172	0.000	0.000	0.000	0.000
110	A	505	PRO	0	0.044	0.030	23.408	-0.239	-0.239	0.000	0.000	0.000	0.000
111	A	506	LYS	1	0.917	0.973	23.473	12.700	12.700	0.000	0.000	0.000	0.000
112	A	507	SER	0	0.028	0.037	26.761	0.391	0.391	0.000	0.000	0.000	0.000
113	A	508	HIS	0	-0.095	-0.047	28.144	0.549	0.549	0.000	0.000	0.000	0.000
114	A	509	GLY	0	0.080	0.022	27.043	-0.173	-0.173	0.000	0.000	0.000	0.000
115	A	510	LYS	1	0.942	0.992	28.037	9.133	9.133	0.000	0.000	0.000	0.000
116	A	511	THR	0	-0.055	-0.031	28.533	0.426	0.426	0.000	0.000	0.000	0.000
117	A	512	ALA	0	0.040	0.019	27.985	-0.366	-0.366	0.000	0.000	0.000	0.000
118	A	513	LYS	1	0.955	0.976	24.316	11.789	11.789	0.000	0.000	0.000	0.000
119	A	514	SER	0	-0.026	-0.009	23.705	-0.585	-0.585	0.000	0.000	0.000	0.000
120	A	515	ASN	0	-0.043	-0.020	23.663	-0.367	-0.367	0.000	0.000	0.000	0.000
121	A	516	ILE	0	-0.001	0.012	18.702	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	517	VAL	0	-0.001	0.002	22.826	-0.095	-0.095	0.000	0.000	0.000	0.000
123	A	518	SER	0	-0.003	0.001	23.137	0.169	0.169	0.000	0.000	0.000	0.000
124	A	519	GLN	0	-0.022	-0.014	25.151	0.614	0.614	0.000	0.000	0.000	0.000
125	A	520	VAL	0	-0.022	0.005	21.467	-0.527	-0.527	0.000	0.000	0.000	0.000
126	A	521	TYR	0	0.011	-0.010	24.440	0.439	0.439	0.000	0.000	0.000	0.000
127	A	522	LEU	0	0.035	0.018	25.480	-0.444	-0.444	0.000	0.000	0.000	0.000
128	A	523	ASN	0	-0.065	-0.044	26.323	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	524	GLY	0	-0.006	0.004	25.019	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	525	ASP	-1	-0.822	-0.886	25.731	-9.553	-9.553	0.000	0.000	0.000	0.000
131	A	526	LYS	1	0.972	0.971	29.385	9.475	9.475	0.000	0.000	0.000	0.000
132	A	527	THR	0	-0.115	-0.084	30.184	0.235	0.235	0.000	0.000	0.000	0.000
133	A	528	LYS	1	0.827	0.928	30.856	9.685	9.685	0.000	0.000	0.000	0.000
134	A	529	PRO	0	-0.021	0.008	29.156	-0.368	-0.368	0.000	0.000	0.000	0.000
135	A	530	VAL	0	-0.007	0.009	27.063	0.385	0.385	0.000	0.000	0.000	0.000
136	A	531	THR	0	0.017	0.012	27.182	-0.388	-0.388	0.000	0.000	0.000	0.000
137	A	532	LEU	0	-0.032	-0.014	20.302	-0.066	-0.066	0.000	0.000	0.000	0.000
138	A	533	THR	0	0.007	-0.003	24.920	0.122	0.122	0.000	0.000	0.000	0.000
139	A	534	ILE	0	-0.012	0.001	18.217	-0.139	-0.139	0.000	0.000	0.000	0.000
140	A	535	THR	0	-0.029	-0.029	22.069	0.264	0.264	0.000	0.000	0.000	0.000
141	A	536	LEU	0	-0.014	-0.007	18.032	-0.461	-0.461	0.000	0.000	0.000	0.000
142	A	537	ASN	0	-0.038	-0.048	20.433	0.387	0.387	0.000	0.000	0.000	0.000
143	A	538	GLY	0	0.027	0.000	23.076	0.518	0.518	0.000	0.000	0.000	0.000
144	A	539	THR	0	-0.079	-0.061	25.198	0.425	0.425	0.000	0.000	0.000	0.000
145	A	540	GLN	0	0.009	-0.012	26.563	0.162	0.162	0.000	0.000	0.000	0.000
146	A	541	GLU	-1	-0.689	-0.795	27.459	-11.473	-11.473	0.000	0.000	0.000	0.000
147	A	542	THR	0	-0.034	-0.003	30.843	0.198	0.198	0.000	0.000	0.000	0.000
148	A	543	GLY	0	0.004	-0.002	33.153	0.184	0.184	0.000	0.000	0.000	0.000
149	A	544	ASP	-1	-0.944	-0.963	35.036	-8.524	-8.524	0.000	0.000	0.000	0.000
150	A	545	THR	0	-0.049	-0.030	31.490	-0.195	-0.195	0.000	0.000	0.000	0.000
151	A	546	THR	0	-0.008	-0.003	28.106	0.082	0.082	0.000	0.000	0.000	0.000
152	A	547	PRO	0	-0.001	-0.018	28.721	-0.291	-0.291	0.000	0.000	0.000	0.000
153	A	548	SER	0	-0.038	-0.012	23.278	-0.364	-0.364	0.000	0.000	0.000	0.000
154	A	549	ALA	0	-0.006	0.010	22.167	0.392	0.392	0.000	0.000	0.000	0.000
155	A	550	TYR	0	-0.013	-0.012	18.859	0.109	0.109	0.000	0.000	0.000	0.000
156	A	551	SER	0	-0.008	-0.021	20.459	0.393	0.393	0.000	0.000	0.000	0.000
157	A	552	MET	0	-0.030	-0.003	14.638	-0.279	-0.279	0.000	0.000	0.000	0.000
158	A	553	SER	0	0.008	0.012	19.733	0.107	0.107	0.000	0.000	0.000	0.000
159	A	554	PHE	0	0.002	0.006	16.253	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	555	SER	0	-0.018	-0.021	22.467	0.499	0.499	0.000	0.000	0.000	0.000
161	A	556	TRP	0	0.032	0.010	20.380	-0.114	-0.114	0.000	0.000	0.000	0.000
162	A	557	ASP	-1	-0.801	-0.891	26.800	-9.142	-9.142	0.000	0.000	0.000	0.000
163	A	558	TRP	0	-0.019	-0.002	29.020	-0.287	-0.287	0.000	0.000	0.000	0.000
164	A	559	SER	0	-0.016	-0.033	32.764	0.383	0.383	0.000	0.000	0.000	0.000
165	A	560	GLY	0	-0.049	-0.024	36.063	0.006	0.006	0.000	0.000	0.000	0.000
166	A	561	HIS	1	0.835	0.931	35.013	9.127	9.127	0.000	0.000	0.000	0.000
167	A	562	ASN	0	0.028	0.008	37.007	-0.211	-0.211	0.000	0.000	0.000	0.000
168	A	563	TYR	0	0.015	-0.026	31.913	0.077	0.077	0.000	0.000	0.000	0.000
169	A	564	ILE	0	0.011	0.010	35.122	-0.169	-0.169	0.000	0.000	0.000	0.000
170	A	565	ASN	0	-0.055	-0.036	36.851	0.110	0.110	0.000	0.000	0.000	0.000
171	A	566	GLU	-1	-0.841	-0.904	32.087	-9.539	-9.539	0.000	0.000	0.000	0.000
172	A	567	ILE	0	0.002	-0.002	27.728	0.040	0.040	0.000	0.000	0.000	0.000
173	A	568	PHE	0	0.038	0.014	25.024	-0.117	-0.117	0.000	0.000	0.000	0.000
174	A	569	ALA	0	0.033	0.017	23.976	-0.395	-0.395	0.000	0.000	0.000	0.000
175	A	570	THR	0	-0.005	0.011	20.775	0.397	0.397	0.000	0.000	0.000	0.000
176	A	571	SER	0	0.002	0.003	21.397	-0.230	-0.230	0.000	0.000	0.000	0.000
177	A	572	SER	0	-0.018	-0.019	15.845	0.363	0.363	0.000	0.000	0.000	0.000
178	A	573	TYR	0	0.002	0.011	17.066	0.573	0.573	0.000	0.000	0.000	0.000
179	A	574	THR	0	-0.010	-0.007	13.107	-1.510	-1.510	0.000	0.000	0.000	0.000
180	A	575	PHE	0	-0.021	-0.017	14.304	1.209	1.209	0.000	0.000	0.000	0.000
181	A	576	SER	0	0.002	-0.010	13.661	-1.458	-1.458	0.000	0.000	0.000	0.000
182	A	577	TYR	0	-0.035	-0.029	12.655	1.341	1.341	0.000	0.000	0.000	0.000
183	A	578	ILE	0	-0.010	-0.008	14.277	-1.268	-1.268	0.000	0.000	0.000	0.000
184	A	579	ALA	0	0.052	0.024	12.585	0.450	0.450	0.000	0.000	0.000	0.000
185	A	580	GLN	0	0.027	0.008	14.656	1.163	1.163	0.000	0.000	0.000	0.000
186	A	581	GLU	-2	-1.764	-1.856	13.513	-40.011	-40.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:396:ASN)