FMO DATABASE

FMODB ID: 496NN

Calculation Name: 1TUE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TUE

Chain ID: A

ChEMBL ID:

UniProt ID: P06789

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	OptHSide
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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2521423.231639
FMO2-HF: Nuclear repulsion	2437376.443741
FMO2-HF: Total energy	-84046.787898
FMO2-MP2: Total energy	-84290.412546

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:425:SER)

Summations of interaction energy for fragment #1(A:425:SER)

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.
-51.155	-43.883	12.856	-9.388	-10.739	0.023

Interaction energy analysis for fragmet #1(A:425:SER)

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 : 0.017

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	427	SER	0	-0.024	0.001	2.033	-10.780	-8.157	4.982	-3.794	-3.811	0.025
4	A	428	ASN	0	0.072	0.021	4.007	3.377	3.577	0.003	-0.068	-0.135	0.000
5	A	429	MET	0	0.070	0.031	5.466	0.160	0.160	0.000	0.000	0.000	0.000
6	A	430	SER	0	0.007	0.004	7.210	-0.571	-0.571	0.000	0.000	0.000	0.000
7	A	431	GLN	0	0.008	-0.004	6.332	0.325	0.325	0.000	0.000	0.000	0.000
8	A	432	TRP	0	0.000	0.003	2.412	-7.825	-4.829	2.506	-2.399	-3.104	-0.032
9	A	433	ILE	0	0.045	0.024	4.969	-0.660	-0.612	-0.001	-0.001	-0.045	0.000
10	A	434	ARG	1	0.974	0.994	8.370	-0.647	-0.647	0.000	0.000	0.000	0.000
11	A	435	PHE	0	0.002	0.006	5.801	-0.086	-0.086	0.000	0.000	0.000	0.000
12	A	436	ARG	1	0.811	0.895	6.737	0.736	0.736	0.000	0.000	0.000	0.000
13	A	437	CYS	0	-0.007	-0.010	9.139	0.038	0.038	0.000	0.000	0.000	0.000
14	A	438	SER	0	-0.020	-0.013	11.604	0.035	0.035	0.000	0.000	0.000	0.000
15	A	439	LYS	1	0.864	0.949	10.267	0.927	0.927	0.000	0.000	0.000	0.000
16	A	440	ILE	0	-0.053	-0.008	12.698	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	441	ASP	-1	-0.874	-0.930	15.530	-0.227	-0.227	0.000	0.000	0.000	0.000
18	A	442	GLU	-1	-0.815	-0.910	19.264	-0.079	-0.079	0.000	0.000	0.000	0.000
19	A	443	GLY	0	0.004	-0.001	21.296	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	444	GLY	0	-0.045	-0.013	21.759	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	445	ASP	-1	-0.746	-0.915	22.776	0.046	0.046	0.000	0.000	0.000	0.000
22	A	446	TRP	0	-0.056	-0.019	22.005	0.008	0.008	0.000	0.000	0.000	0.000
23	A	447	ARG	1	0.897	0.945	23.073	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	448	PRO	0	0.064	0.038	25.216	0.012	0.012	0.000	0.000	0.000	0.000
25	A	449	ILE	0	0.020	0.026	19.722	0.003	0.003	0.000	0.000	0.000	0.000
26	A	450	VAL	0	-0.039	-0.019	23.910	0.014	0.014	0.000	0.000	0.000	0.000
27	A	451	GLN	0	-0.020	-0.024	25.999	0.001	0.001	0.000	0.000	0.000	0.000
28	A	452	PHE	0	0.018	0.026	24.961	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	453	LEU	0	-0.003	0.003	22.845	0.004	0.004	0.000	0.000	0.000	0.000
30	A	454	ARG	1	0.860	0.912	27.220	-0.116	-0.116	0.000	0.000	0.000	0.000
31	A	455	TYR	0	-0.046	-0.031	30.667	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	456	GLN	0	-0.038	-0.024	28.333	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	457	GLN	0	-0.041	-0.019	31.049	0.008	0.008	0.000	0.000	0.000	0.000
34	A	458	ILE	0	-0.017	0.011	26.086	0.015	0.015	0.000	0.000	0.000	0.000
35	A	459	GLU	-1	-0.810	-0.903	29.488	0.141	0.141	0.000	0.000	0.000	0.000
36	A	460	PHE	0	0.007	-0.002	23.163	0.022	0.022	0.000	0.000	0.000	0.000
37	A	461	ILE	0	0.014	0.001	25.170	0.025	0.025	0.000	0.000	0.000	0.000
38	A	462	THR	0	0.032	0.012	25.348	0.029	0.029	0.000	0.000	0.000	0.000
39	A	463	PHE	0	0.037	0.020	19.905	0.036	0.036	0.000	0.000	0.000	0.000
40	A	464	LEU	0	-0.009	-0.001	19.768	0.038	0.038	0.000	0.000	0.000	0.000
41	A	465	GLY	0	0.021	0.010	20.354	0.056	0.056	0.000	0.000	0.000	0.000
42	A	466	ALA	0	-0.024	-0.023	21.008	0.056	0.056	0.000	0.000	0.000	0.000
43	A	467	LEU	0	0.011	0.007	15.136	0.062	0.062	0.000	0.000	0.000	0.000
44	A	468	LYS	1	0.878	0.939	16.055	-0.454	-0.454	0.000	0.000	0.000	0.000
45	A	469	SER	0	-0.068	-0.037	16.224	0.113	0.113	0.000	0.000	0.000	0.000
46	A	470	PHE	0	0.001	0.008	13.788	0.130	0.130	0.000	0.000	0.000	0.000
47	A	471	LEU	0	0.002	-0.007	10.604	0.159	0.159	0.000	0.000	0.000	0.000
48	A	472	LYS	1	0.802	0.894	11.412	-0.643	-0.643	0.000	0.000	0.000	0.000
49	A	473	GLY	0	-0.002	0.022	13.649	0.144	0.144	0.000	0.000	0.000	0.000
50	A	474	THR	0	-0.085	-0.044	14.398	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	475	PRO	0	0.062	0.032	18.017	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	476	LYS	1	0.865	0.937	20.132	-0.412	-0.412	0.000	0.000	0.000	0.000
53	A	477	LYS	1	0.875	0.924	20.106	-0.465	-0.465	0.000	0.000	0.000	0.000
54	A	478	ASN	0	0.009	0.014	14.118	0.161	0.161	0.000	0.000	0.000	0.000
55	A	479	CYS	0	-0.010	0.004	16.131	0.035	0.035	0.000	0.000	0.000	0.000
56	A	480	LEU	0	-0.018	0.002	17.580	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	481	VAL	0	0.005	0.000	19.942	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	482	PHE	0	-0.013	-0.001	19.888	0.003	0.003	0.000	0.000	0.000	0.000
59	A	483	CYS	0	0.020	-0.002	24.425	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	484	GLY	0	0.037	0.028	27.818	0.001	0.001	0.000	0.000	0.000	0.000
61	A	485	PRO	0	0.083	0.035	29.699	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	486	ALA	0	0.035	0.023	29.155	0.003	0.003	0.000	0.000	0.000	0.000
63	A	487	ASN	0	0.018	0.004	29.619	0.001	0.001	0.000	0.000	0.000	0.000
64	A	488	THR	0	0.021	0.019	29.273	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	489	GLY	0	0.012	0.009	27.392	0.002	0.002	0.000	0.000	0.000	0.000
66	A	490	LYS	1	0.790	0.900	25.099	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	491	SER	0	0.014	-0.022	22.457	0.021	0.021	0.000	0.000	0.000	0.000
68	A	492	TYR	0	-0.016	0.010	21.389	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	493	PHE	0	0.012	0.010	21.189	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	494	GLY	0	0.044	0.015	18.949	0.009	0.009	0.000	0.000	0.000	0.000
71	A	495	MET	0	0.042	0.012	17.122	0.003	0.003	0.000	0.000	0.000	0.000
72	A	496	SER	0	-0.046	-0.024	16.400	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	497	PHE	0	-0.006	0.004	12.333	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	498	ILE	0	0.025	0.001	12.046	0.006	0.006	0.000	0.000	0.000	0.000
75	A	499	HIS	0	-0.050	-0.024	11.531	-0.162	-0.162	0.000	0.000	0.000	0.000
76	A	500	PHE	0	0.028	0.011	11.438	-0.145	-0.145	0.000	0.000	0.000	0.000
77	A	501	ILE	0	-0.051	-0.033	7.465	-0.121	-0.121	0.000	0.000	0.000	0.000
78	A	502	GLN	0	-0.037	-0.019	7.270	-0.600	-0.600	0.000	0.000	0.000	0.000
79	A	503	GLY	0	-0.007	0.008	7.233	-0.257	-0.257	0.000	0.000	0.000	0.000
80	A	504	ALA	0	0.003	0.007	8.845	-0.215	-0.215	0.000	0.000	0.000	0.000
81	A	505	VAL	0	0.001	-0.005	10.591	0.192	0.192	0.000	0.000	0.000	0.000
82	A	506	ILE	0	-0.038	-0.012	13.035	-0.058	-0.058	0.000	0.000	0.000	0.000
83	A	507	SER	0	0.045	0.006	15.535	0.021	0.021	0.000	0.000	0.000	0.000
84	A	508	PHE	0	-0.015	-0.013	19.161	0.001	0.001	0.000	0.000	0.000	0.000
85	A	509	VAL	0	0.017	0.013	21.435	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	510	ASN	0	0.007	0.001	23.690	0.029	0.029	0.000	0.000	0.000	0.000
87	A	511	SER	0	-0.034	-0.018	23.751	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	512	THR	0	0.025	0.017	26.140	0.009	0.009	0.000	0.000	0.000	0.000
89	A	513	SER	0	0.015	0.006	22.446	0.009	0.009	0.000	0.000	0.000	0.000
90	A	514	HIS	1	0.893	0.939	17.702	-0.200	-0.200	0.000	0.000	0.000	0.000
91	A	515	PHE	0	0.023	-0.004	17.430	0.007	0.007	0.000	0.000	0.000	0.000
92	A	516	TRP	0	0.038	0.027	17.188	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	517	LEU	0	-0.022	-0.018	14.165	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	518	GLU	-1	-0.906	-0.951	12.558	-0.284	-0.284	0.000	0.000	0.000	0.000
95	A	519	PRO	0	0.003	0.005	10.736	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	520	LEU	0	-0.023	-0.011	8.836	-0.106	-0.106	0.000	0.000	0.000	0.000
97	A	521	THR	0	-0.025	-0.033	7.670	0.501	0.501	0.000	0.000	0.000	0.000
98	A	522	ASP	-1	-0.934	-0.958	4.026	-1.681	-1.567	0.000	-0.027	-0.087	0.000
99	A	523	THR	0	-0.001	0.016	3.409	-2.873	-1.922	0.013	-0.537	-0.428	-0.004
100	A	524	LYS	1	0.819	0.897	2.034	-28.645	-28.305	5.353	-2.562	-3.129	0.034
101	A	525	VAL	0	-0.014	-0.015	6.183	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	526	ALA	0	0.014	0.016	9.679	-0.318	-0.318	0.000	0.000	0.000	0.000
103	A	527	MET	0	-0.012	0.004	11.668	0.045	0.045	0.000	0.000	0.000	0.000
104	A	528	LEU	0	-0.040	-0.010	15.177	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	529	ASP	-1	-0.808	-0.876	18.219	0.031	0.031	0.000	0.000	0.000	0.000
106	A	530	ASP	-1	-0.871	-0.931	21.097	0.025	0.025	0.000	0.000	0.000	0.000
107	A	531	ALA	0	0.013	0.012	22.874	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	532	THR	0	0.048	0.026	24.548	0.005	0.005	0.000	0.000	0.000	0.000
109	A	533	THR	0	0.051	0.009	27.549	0.016	0.016	0.000	0.000	0.000	0.000
110	A	534	THR	0	0.009	0.003	28.565	0.012	0.012	0.000	0.000	0.000	0.000
111	A	535	CYS	0	0.006	0.021	22.991	0.006	0.006	0.000	0.000	0.000	0.000
112	A	536	TRP	0	0.040	0.014	22.672	0.030	0.030	0.000	0.000	0.000	0.000
113	A	537	THR	0	0.007	0.005	26.547	0.015	0.015	0.000	0.000	0.000	0.000
114	A	538	TYR	0	-0.024	-0.028	20.656	0.020	0.020	0.000	0.000	0.000	0.000
115	A	539	PHE	0	0.032	-0.011	18.332	0.014	0.014	0.000	0.000	0.000	0.000
116	A	540	ASP	-1	-0.814	-0.899	23.629	0.216	0.216	0.000	0.000	0.000	0.000
117	A	541	THR	0	-0.025	0.008	26.707	0.006	0.006	0.000	0.000	0.000	0.000
118	A	542	TYR	0	-0.013	-0.022	23.010	0.006	0.006	0.000	0.000	0.000	0.000
119	A	543	MET	0	-0.031	0.013	16.552	0.007	0.007	0.000	0.000	0.000	0.000
120	A	544	ARG	1	0.909	0.954	20.596	-0.165	-0.165	0.000	0.000	0.000	0.000
121	A	545	ASN	0	0.002	-0.009	18.721	0.002	0.002	0.000	0.000	0.000	0.000
122	A	546	ALA	0	0.033	0.022	16.409	0.069	0.069	0.000	0.000	0.000	0.000
123	A	547	LEU	0	-0.019	-0.005	17.393	0.082	0.082	0.000	0.000	0.000	0.000
124	A	548	ASP	-1	-0.795	-0.873	20.087	0.426	0.426	0.000	0.000	0.000	0.000
125	A	549	GLY	0	-0.029	-0.001	16.310	0.031	0.031	0.000	0.000	0.000	0.000
126	A	550	ASN	0	-0.038	-0.020	16.574	0.098	0.098	0.000	0.000	0.000	0.000
127	A	551	PRO	0	-0.004	-0.007	14.211	0.030	0.030	0.000	0.000	0.000	0.000
128	A	552	ILE	0	0.012	0.002	13.512	-0.107	-0.107	0.000	0.000	0.000	0.000
129	A	553	SER	0	0.036	0.014	15.166	0.024	0.024	0.000	0.000	0.000	0.000
130	A	554	ILE	0	0.001	0.009	12.981	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	555	ASP	-1	-0.766	-0.868	16.480	0.014	0.014	0.000	0.000	0.000	0.000
132	A	556	ARG	1	0.910	0.943	18.841	0.069	0.069	0.000	0.000	0.000	0.000
133	A	557	LYS	1	1.014	1.023	19.610	0.197	0.197	0.000	0.000	0.000	0.000
134	A	558	HIS	0	-0.004	-0.017	21.237	0.019	0.019	0.000	0.000	0.000	0.000
135	A	559	LYS	1	0.844	0.890	22.316	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	560	PRO	0	-0.009	0.025	19.609	0.000	0.000	0.000	0.000	0.000	0.000
137	A	561	LEU	0	-0.022	-0.017	19.147	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	562	ILE	0	0.039	0.029	13.032	0.023	0.023	0.000	0.000	0.000	0.000
139	A	563	GLN	0	-0.025	-0.024	14.983	0.029	0.029	0.000	0.000	0.000	0.000
140	A	564	LEU	0	0.031	0.024	8.554	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	565	LYS	1	0.918	0.967	9.860	-1.593	-1.593	0.000	0.000	0.000	0.000
142	A	566	CYS	0	-0.025	-0.004	9.726	0.096	0.096	0.000	0.000	0.000	0.000
143	A	567	PRO	0	0.017	0.026	7.920	0.133	0.133	0.000	0.000	0.000	0.000
144	A	568	PRO	0	0.049	0.023	10.032	-0.315	-0.315	0.000	0.000	0.000	0.000
145	A	569	ILE	0	-0.020	-0.015	12.104	-0.057	-0.057	0.000	0.000	0.000	0.000
146	A	570	LEU	0	0.001	0.001	14.732	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	571	LEU	0	-0.019	-0.013	16.980	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	572	THR	0	-0.020	-0.025	19.992	0.009	0.009	0.000	0.000	0.000	0.000
149	A	573	THR	0	0.028	-0.003	22.912	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	574	ASN	0	0.031	0.007	26.247	0.005	0.005	0.000	0.000	0.000	0.000
151	A	575	ILE	0	-0.020	-0.006	28.988	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	576	HIS	0	0.049	0.002	28.900	0.013	0.013	0.000	0.000	0.000	0.000
153	A	577	PRO	0	-0.027	-0.010	26.092	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	578	ALA	0	-0.018	-0.008	29.165	0.009	0.009	0.000	0.000	0.000	0.000
155	A	579	LYS	1	0.816	0.891	31.142	-0.134	-0.134	0.000	0.000	0.000	0.000
156	A	580	ASP	-1	-0.792	-0.888	34.514	0.108	0.108	0.000	0.000	0.000	0.000
157	A	581	ASN	0	-0.048	-0.029	34.565	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	582	ARG	1	0.832	0.911	33.386	-0.095	-0.095	0.000	0.000	0.000	0.000
159	A	583	TRP	0	-0.057	-0.023	29.201	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	584	PRO	0	0.098	0.040	30.266	0.018	0.018	0.000	0.000	0.000	0.000
161	A	585	TYR	0	-0.090	-0.064	24.666	0.002	0.002	0.000	0.000	0.000	0.000
162	A	586	LEU	0	-0.020	-0.030	24.034	0.030	0.030	0.000	0.000	0.000	0.000
163	A	587	GLU	-1	-0.829	-0.899	26.314	0.193	0.193	0.000	0.000	0.000	0.000
164	A	588	SER	0	-0.042	-0.006	28.564	0.013	0.013	0.000	0.000	0.000	0.000
165	A	589	ARG	1	0.750	0.848	23.309	-0.306	-0.306	0.000	0.000	0.000	0.000
166	A	590	ILE	0	0.035	0.033	22.081	0.041	0.041	0.000	0.000	0.000	0.000
167	A	591	THR	0	-0.012	-0.003	22.512	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	592	VAL	0	0.018	0.006	23.673	0.009	0.009	0.000	0.000	0.000	0.000
169	A	593	PHE	0	-0.026	-0.006	22.714	0.001	0.001	0.000	0.000	0.000	0.000
170	A	594	GLU	-1	-0.796	-0.897	26.711	0.128	0.128	0.000	0.000	0.000	0.000
171	A	595	PHE	0	-0.047	-0.023	24.088	0.002	0.002	0.000	0.000	0.000	0.000
172	A	596	PRO	0	0.007	0.007	30.079	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	597	ASN	0	-0.019	-0.007	32.822	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	598	ALA	0	0.024	0.013	32.494	0.001	0.001	0.000	0.000	0.000	0.000
175	A	599	PHE	0	0.001	-0.008	26.853	0.005	0.005	0.000	0.000	0.000	0.000
176	A	600	PRO	0	-0.025	0.008	30.962	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	601	PHE	0	0.016	-0.006	31.508	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	602	ASP	-1	-0.793	-0.909	35.289	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	603	LYS	1	0.912	0.950	37.726	0.008	0.008	0.000	0.000	0.000	0.000
180	A	604	ASN	0	-0.092	-0.050	38.471	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	605	GLY	0	0.010	0.017	37.425	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	606	ASN	0	-0.004	0.009	33.628	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	607	PRO	0	0.003	0.008	29.416	0.010	0.010	0.000	0.000	0.000	0.000
184	A	608	VAL	0	-0.024	-0.011	31.758	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	609	TYR	0	-0.023	-0.021	27.459	0.005	0.005	0.000	0.000	0.000	0.000
186	A	610	GLU	-1	-0.878	-0.926	25.295	-0.090	-0.090	0.000	0.000	0.000	0.000
187	A	611	ILE	0	-0.048	-0.038	20.067	0.013	0.013	0.000	0.000	0.000	0.000
188	A	612	ASN	0	0.057	0.021	19.494	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	613	ASP	-1	-0.727	-0.860	14.321	-0.379	-0.379	0.000	0.000	0.000	0.000
190	A	614	LYS	1	0.912	0.953	16.601	0.182	0.182	0.000	0.000	0.000	0.000
191	A	615	ASN	0	0.037	0.019	18.942	0.022	0.022	0.000	0.000	0.000	0.000
192	A	616	TRP	0	0.006	-0.014	15.208	0.076	0.076	0.000	0.000	0.000	0.000
193	A	617	LYS	1	0.782	0.894	15.154	0.207	0.207	0.000	0.000	0.000	0.000
194	A	618	CYS	0	-0.007	0.016	16.134	0.049	0.049	0.000	0.000	0.000	0.000
195	A	619	PHE	0	-0.007	-0.023	17.487	0.034	0.034	0.000	0.000	0.000	0.000
196	A	620	PHE	0	0.014	0.004	13.258	0.063	0.063	0.000	0.000	0.000	0.000
197	A	621	GLU	-1	-0.863	-0.938	16.301	0.075	0.075	0.000	0.000	0.000	0.000
198	A	622	ARG	1	0.908	0.968	18.125	-0.093	-0.093	0.000	0.000	0.000	0.000
199	A	623	THR	0	-0.080	-0.050	18.619	0.022	0.022	0.000	0.000	0.000	0.000
200	A	624	TRP	0	0.040	0.034	10.945	0.055	0.055	0.000	0.000	0.000	0.000
201	A	625	SER	0	0.029	0.001	17.164	0.066	0.066	0.000	0.000	0.000	0.000
202	A	626	ARG	1	0.901	0.940	19.560	-0.220	-0.220	0.000	0.000	0.000	0.000
203	A	627	LEU	0	0.001	0.013	15.413	0.006	0.006	0.000	0.000	0.000	0.000
204	A	628	ASP	-1	-0.868	-0.925	16.246	0.802	0.802	0.000	0.000	0.000	0.000
205	A	629	LEU	0	0.004	0.017	11.313	0.144	0.144	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:425:SER)