FMO DATABASE

FMODB ID: Z6R3N

Calculation Name: 4UID-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UID

Chain ID: A

ChEMBL ID:

UniProt ID: O68840

Base Structure: X-ray

Registration Date: 2023-06-21

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1706040.224786
FMO2-HF: Nuclear repulsion	1634157.209566
FMO2-HF: Total energy	-71883.01522
FMO2-MP2: Total energy	-72097.72551

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:447:ALA)

Summations of interaction energy for fragment #1(A:447:ALA)

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.
-2.448	1.628	6.495	-4.522	-6.05	-0.026

Interaction energy analysis for fragmet #1(A:447:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / 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	449	VAL	0	-0.033	-0.017	3.996	0.328	1.854	-0.002	-0.858	-0.664	0.003
4	A	450	SER	0	-0.004	-0.002	6.198	0.171	0.171	0.000	0.000	0.000	0.000
5	A	451	GLU	-1	-0.929	-0.975	8.488	-0.113	-0.113	0.000	0.000	0.000	0.000
6	A	452	LEU	0	-0.023	-0.018	10.357	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	453	LYS	1	0.927	0.988	12.905	0.240	0.240	0.000	0.000	0.000	0.000
8	A	454	LEU	0	0.047	0.036	16.371	0.016	0.016	0.000	0.000	0.000	0.000
9	A	455	THR	0	-0.046	-0.045	18.259	0.002	0.002	0.000	0.000	0.000	0.000
10	A	456	LYS	1	0.942	0.975	20.680	0.052	0.052	0.000	0.000	0.000	0.000
11	A	457	ASP	-1	-0.911	-0.970	23.301	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	458	ASN	0	-0.029	-0.012	20.327	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	459	LYS	1	0.938	0.989	21.503	0.047	0.047	0.000	0.000	0.000	0.000
14	A	460	GLU	-1	-0.892	-0.971	19.678	-0.213	-0.213	0.000	0.000	0.000	0.000
15	A	461	VAL	0	-0.037	-0.015	22.104	0.011	0.011	0.000	0.000	0.000	0.000
16	A	462	VAL	0	-0.005	0.006	23.752	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	463	THR	0	-0.059	-0.027	26.305	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	464	LEU	0	0.047	0.016	25.350	0.006	0.006	0.000	0.000	0.000	0.000
19	A	465	TYR	0	-0.052	-0.007	28.807	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	466	ALA	0	0.044	-0.001	30.768	0.000	0.000	0.000	0.000	0.000	0.000
21	A	467	ASN	0	-0.038	-0.008	32.176	0.000	0.000	0.000	0.000	0.000	0.000
22	A	468	GLY	0	0.037	0.016	29.580	0.005	0.005	0.000	0.000	0.000	0.000
23	A	469	ASN	0	-0.046	-0.010	29.572	0.001	0.001	0.000	0.000	0.000	0.000
24	A	470	ALA	0	0.038	0.007	27.064	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	471	PHE	0	-0.039	-0.016	28.628	0.008	0.008	0.000	0.000	0.000	0.000
26	A	472	ASP	-1	-0.757	-0.880	27.075	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	473	LYS	1	0.855	0.904	22.903	0.147	0.147	0.000	0.000	0.000	0.000
28	A	474	ASP	-1	-0.935	-0.952	29.057	-0.083	-0.083	0.000	0.000	0.000	0.000
29	A	475	GLY	0	-0.040	-0.007	31.648	0.004	0.004	0.000	0.000	0.000	0.000
30	A	476	ASN	0	-0.031	-0.015	32.553	0.010	0.010	0.000	0.000	0.000	0.000
31	A	477	GLN	0	-0.036	-0.022	31.452	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	478	ILE	0	-0.016	0.001	25.928	0.005	0.005	0.000	0.000	0.000	0.000
33	A	479	SER	0	-0.025	-0.025	29.996	0.000	0.000	0.000	0.000	0.000	0.000
34	A	480	SER	0	0.005	0.013	28.566	0.006	0.006	0.000	0.000	0.000	0.000
35	A	481	GLY	0	0.027	0.013	25.581	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	482	THR	0	-0.009	-0.002	23.177	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	483	LEU	0	-0.027	-0.019	23.093	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	484	THR	0	0.038	0.014	17.433	0.013	0.013	0.000	0.000	0.000	0.000
39	A	485	LEU	0	0.021	0.019	15.510	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	486	THR	0	-0.051	-0.017	13.378	0.044	0.044	0.000	0.000	0.000	0.000
41	A	487	ALA	0	0.034	-0.005	9.216	-0.057	-0.057	0.000	0.000	0.000	0.000
42	A	488	LYS	1	0.954	1.000	8.274	0.265	0.265	0.000	0.000	0.000	0.000
43	A	489	PHE	0	0.019	-0.003	2.835	-0.558	-0.135	0.102	-0.106	-0.420	0.000
44	A	490	LYS	1	0.937	0.982	3.907	1.098	1.337	0.000	-0.058	-0.182	0.000
45	A	491	ASP	-1	-0.759	-0.895	2.003	-2.517	-1.790	5.239	-3.609	-2.357	-0.027
46	A	492	GLN	0	-0.009	-0.016	3.039	0.122	-0.435	0.008	0.891	-0.342	-0.001
47	A	493	TYR	0	-0.067	-0.027	4.834	-0.058	-0.012	-0.001	-0.007	-0.037	0.000
48	A	494	GLY	0	-0.015	0.006	6.173	0.031	0.031	0.000	0.000	0.000	0.000
49	A	495	ASN	0	-0.043	-0.025	6.732	-0.111	-0.111	0.000	0.000	0.000	0.000
50	A	496	GLU	-1	-0.955	-0.994	6.514	-0.125	-0.125	0.000	0.000	0.000	0.000
51	A	497	LEU	0	-0.025	-0.006	2.553	-0.284	-0.107	0.906	-0.290	-0.793	-0.001
52	A	498	THR	0	0.011	0.005	6.948	-0.130	-0.130	0.000	0.000	0.000	0.000
53	A	499	GLY	0	-0.029	-0.023	10.389	0.109	0.109	0.000	0.000	0.000	0.000
54	A	500	LYS	1	0.879	0.954	6.442	-1.088	-1.088	0.000	0.000	0.000	0.000
55	A	501	VAL	0	0.002	-0.012	10.636	-0.103	-0.103	0.000	0.000	0.000	0.000
56	A	502	ALA	0	0.000	0.004	11.977	0.036	0.036	0.000	0.000	0.000	0.000
57	A	503	GLY	0	0.009	0.000	12.645	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	504	THR	0	-0.080	-0.040	13.056	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	505	ASP	-1	-0.864	-0.923	7.759	0.771	0.771	0.000	0.000	0.000	0.000
60	A	506	TYR	0	-0.039	-0.023	7.217	0.013	0.013	0.000	0.000	0.000	0.000
61	A	507	THR	0	0.011	0.024	9.151	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	508	PHE	0	-0.047	-0.033	11.490	-0.100	-0.100	0.000	0.000	0.000	0.000
63	A	509	GLU	-1	-0.893	-0.951	14.056	-0.061	-0.061	0.000	0.000	0.000	0.000
64	A	510	SER	0	-0.045	-0.037	16.535	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	511	LEU	0	-0.026	-0.019	16.992	0.009	0.009	0.000	0.000	0.000	0.000
66	A	512	ASN	0	0.010	0.000	20.681	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	513	PRO	0	0.065	0.028	23.759	0.003	0.003	0.000	0.000	0.000	0.000
68	A	514	GLU	-1	-0.929	-0.958	25.066	-0.062	-0.062	0.000	0.000	0.000	0.000
69	A	515	VAL	0	-0.074	-0.022	26.412	0.003	0.003	0.000	0.000	0.000	0.000
70	A	516	LEU	0	0.003	-0.019	21.882	0.002	0.002	0.000	0.000	0.000	0.000
71	A	517	VAL	0	0.021	0.032	23.828	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	518	VAL	0	-0.019	-0.020	17.504	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	519	ALA	0	-0.005	0.011	19.937	0.003	0.003	0.000	0.000	0.000	0.000
74	A	520	PRO	0	0.057	0.022	16.457	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	521	ASP	-1	-0.837	-0.948	14.931	0.030	0.030	0.000	0.000	0.000	0.000
76	A	522	GLY	0	-0.018	0.000	16.077	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	523	SER	0	0.014	0.006	16.716	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	524	VAL	0	-0.051	-0.016	20.101	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	525	THR	0	-0.005	-0.008	22.544	0.010	0.010	0.000	0.000	0.000	0.000
80	A	526	PRO	0	-0.027	-0.008	26.185	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	527	ILE	0	-0.006	0.019	27.818	0.009	0.009	0.000	0.000	0.000	0.000
82	A	528	VAL	0	-0.015	-0.008	30.569	0.005	0.005	0.000	0.000	0.000	0.000
83	A	529	PRO	0	-0.052	-0.044	30.664	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	530	GLY	0	0.038	0.030	30.188	0.003	0.003	0.000	0.000	0.000	0.000
85	A	531	THR	0	-0.054	-0.030	24.837	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	532	ALA	0	0.015	0.011	22.882	0.004	0.004	0.000	0.000	0.000	0.000
87	A	533	LEU	0	-0.033	-0.016	19.170	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	534	VAL	0	0.033	0.017	16.040	0.016	0.016	0.000	0.000	0.000	0.000
89	A	535	LYS	1	0.951	0.967	12.132	0.345	0.345	0.000	0.000	0.000	0.000
90	A	536	VAL	0	0.015	0.028	8.445	0.057	0.057	0.000	0.000	0.000	0.000
91	A	537	LYS	1	0.947	0.952	8.323	-0.117	-0.117	0.000	0.000	0.000	0.000
92	A	538	TYR	0	0.059	0.026	3.620	-0.173	0.371	0.014	-0.107	-0.451	0.000
93	A	539	GLY	0	-0.002	0.005	4.534	-0.306	-0.249	-0.001	-0.007	-0.049	0.000
94	A	540	GLU	-1	-0.919	-0.971	5.785	-0.280	-0.280	0.000	0.000	0.000	0.000
95	A	541	VAL	0	-0.054	-0.007	2.625	-0.963	-0.069	0.230	-0.371	-0.755	0.000
96	A	542	THR	0	-0.025	-0.019	5.643	0.538	0.538	0.000	0.000	0.000	0.000
97	A	543	LYS	1	0.945	0.979	8.469	0.649	0.649	0.000	0.000	0.000	0.000
98	A	544	THR	0	0.016	0.005	10.670	0.099	0.099	0.000	0.000	0.000	0.000
99	A	545	ILE	0	-0.035	-0.011	14.459	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	546	PRO	0	0.017	0.009	17.081	0.027	0.027	0.000	0.000	0.000	0.000
101	A	547	VAL	0	0.021	0.017	20.271	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	548	THR	0	-0.023	-0.008	22.726	0.007	0.007	0.000	0.000	0.000	0.000
103	A	549	VAL	0	0.012	0.033	26.493	0.004	0.004	0.000	0.000	0.000	0.000
104	A	550	LYS	1	0.923	0.954	28.921	0.102	0.102	0.000	0.000	0.000	0.000
105	A	551	ALA	0	0.074	0.021	32.342	0.005	0.005	0.000	0.000	0.000	0.000
106	A	552	ASN	0	0.044	0.025	35.369	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	553	PRO	0	-0.001	0.005	36.651	0.000	0.000	0.000	0.000	0.000	0.000
108	A	554	VAL	0	-0.019	0.002	39.787	0.003	0.003	0.000	0.000	0.000	0.000
109	A	555	LEU	0	-0.025	-0.005	43.334	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	556	GLU	-1	-0.947	-0.970	45.131	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	557	THR	0	-0.071	-0.047	47.166	0.001	0.001	0.000	0.000	0.000	0.000
112	A	558	ILE	0	0.006	0.007	49.415	0.000	0.000	0.000	0.000	0.000	0.000
113	A	559	ALA	0	-0.022	-0.015	50.623	0.000	0.000	0.000	0.000	0.000	0.000
114	A	560	VAL	0	-0.007	-0.015	52.499	0.001	0.001	0.000	0.000	0.000	0.000
115	A	561	ASP	-1	-0.892	-0.946	55.921	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	562	SER	0	-0.018	-0.007	56.878	0.001	0.001	0.000	0.000	0.000	0.000
117	A	563	THR	0	0.021	0.007	60.050	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	564	GLY	0	-0.018	-0.013	62.520	0.000	0.000	0.000	0.000	0.000	0.000
119	A	565	VAL	0	-0.045	-0.006	64.799	0.000	0.000	0.000	0.000	0.000	0.000
120	A	566	SER	0	0.006	0.001	67.247	0.001	0.001	0.000	0.000	0.000	0.000
121	A	567	VAL	0	-0.021	0.003	69.897	0.000	0.000	0.000	0.000	0.000	0.000
122	A	568	ALA	0	0.026	0.028	71.717	0.000	0.000	0.000	0.000	0.000	0.000
123	A	569	LYS	1	0.975	0.961	74.595	0.013	0.013	0.000	0.000	0.000	0.000
124	A	570	GLY	0	-0.039	-0.018	76.077	0.000	0.000	0.000	0.000	0.000	0.000
125	A	571	GLN	0	-0.031	0.007	72.153	0.000	0.000	0.000	0.000	0.000	0.000
126	A	572	LYS	1	0.977	0.987	65.598	0.016	0.016	0.000	0.000	0.000	0.000
127	A	573	ALA	0	-0.019	-0.009	66.384	0.000	0.000	0.000	0.000	0.000	0.000
128	A	574	THR	0	-0.003	-0.008	60.406	0.000	0.000	0.000	0.000	0.000	0.000
129	A	575	PHE	0	0.003	0.018	58.725	0.000	0.000	0.000	0.000	0.000	0.000
130	A	576	LYS	1	0.949	0.975	54.199	0.027	0.027	0.000	0.000	0.000	0.000
131	A	577	VAL	0	0.018	0.012	53.465	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	578	THR	0	-0.018	-0.016	48.004	0.000	0.000	0.000	0.000	0.000	0.000
133	A	579	LEU	0	-0.023	0.008	48.067	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	580	LYS	1	0.955	0.968	44.996	0.047	0.047	0.000	0.000	0.000	0.000
135	A	581	ASP	-1	-0.762	-0.877	40.233	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	582	GLN	0	0.080	0.022	39.378	0.002	0.002	0.000	0.000	0.000	0.000
137	A	583	TYR	0	-0.117	-0.086	36.174	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	584	GLY	0	-0.011	0.013	39.877	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	585	ASN	0	-0.028	-0.018	37.458	0.001	0.001	0.000	0.000	0.000	0.000
140	A	586	LYS	1	0.904	0.949	41.433	0.045	0.045	0.000	0.000	0.000	0.000
141	A	587	PHE	0	0.028	0.021	42.022	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	588	THR	0	-0.011	-0.013	43.696	0.001	0.001	0.000	0.000	0.000	0.000
143	A	589	GLY	0	0.022	0.012	45.582	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	590	ASN	0	-0.018	-0.003	48.474	0.001	0.001	0.000	0.000	0.000	0.000
145	A	591	VAL	0	0.006	0.010	52.128	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	592	ASN	0	-0.039	-0.019	55.094	0.003	0.003	0.000	0.000	0.000	0.000
147	A	593	VAL	0	0.010	0.018	58.846	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	594	THR	0	-0.029	-0.012	61.709	0.001	0.001	0.000	0.000	0.000	0.000
149	A	595	SER	0	-0.024	-0.040	65.317	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	596	ASP	-1	-0.870	-0.930	68.348	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	597	LYS	1	0.925	0.963	70.836	0.017	0.017	0.000	0.000	0.000	0.000
152	A	598	THR	0	0.009	0.010	71.111	0.000	0.000	0.000	0.000	0.000	0.000
153	A	599	GLU	-1	-0.890	-0.954	73.593	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	600	THR	0	-0.052	-0.010	74.624	0.000	0.000	0.000	0.000	0.000	0.000
155	A	601	ALA	0	0.033	0.005	70.952	0.000	0.000	0.000	0.000	0.000	0.000
156	A	602	THR	0	0.027	0.049	69.890	0.000	0.000	0.000	0.000	0.000	0.000
157	A	603	VAL	0	-0.008	-0.003	63.688	0.000	0.000	0.000	0.000	0.000	0.000
158	A	604	SER	0	-0.016	-0.009	63.544	0.000	0.000	0.000	0.000	0.000	0.000
159	A	605	VAL	0	0.040	0.023	57.104	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	606	SER	0	0.017	0.018	55.799	0.001	0.001	0.000	0.000	0.000	0.000
161	A	607	ASN	0	0.011	-0.030	52.702	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	608	SER	0	0.032	0.024	55.136	0.000	0.000	0.000	0.000	0.000	0.000
163	A	609	GLY	0	0.005	0.018	55.333	0.000	0.000	0.000	0.000	0.000	0.000
164	A	610	ILE	0	-0.018	-0.008	51.349	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	611	GLY	0	0.023	0.013	48.314	0.001	0.001	0.000	0.000	0.000	0.000
166	A	612	GLN	0	0.007	0.005	47.555	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	613	SER	0	0.013	-0.001	45.191	0.000	0.000	0.000	0.000	0.000	0.000
168	A	614	GLU	-1	-0.923	-0.967	47.504	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	615	TYR	0	-0.027	0.000	50.480	0.002	0.002	0.000	0.000	0.000	0.000
170	A	616	THR	0	-0.014	-0.028	54.067	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	617	VAL	0	-0.020	-0.005	57.375	0.001	0.001	0.000	0.000	0.000	0.000
172	A	618	THR	0	-0.007	-0.003	60.406	0.000	0.000	0.000	0.000	0.000	0.000
173	A	619	VAL	0	-0.010	-0.017	63.878	0.000	0.000	0.000	0.000	0.000	0.000
174	A	620	ASN	0	-0.011	-0.032	66.987	0.000	0.000	0.000	0.000	0.000	0.000
175	A	621	GLY	0	0.046	0.011	70.373	0.000	0.000	0.000	0.000	0.000	0.000
176	A	622	VAL	0	-0.053	-0.012	73.417	0.001	0.001	0.000	0.000	0.000	0.000
177	A	623	ALA	0	-0.039	-0.034	76.094	0.001	0.001	0.000	0.000	0.000	0.000
178	A	624	GLU	-1	-0.923	-0.960	77.502	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	625	GLY	0	0.000	0.010	78.045	0.000	0.000	0.000	0.000	0.000	0.000
180	A	626	SER	0	-0.042	-0.022	73.837	0.000	0.000	0.000	0.000	0.000	0.000
181	A	627	THR	0	0.007	-0.006	70.689	0.000	0.000	0.000	0.000	0.000	0.000
182	A	628	THR	0	0.019	0.010	66.395	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	629	ILE	0	-0.010	0.013	63.239	0.001	0.001	0.000	0.000	0.000	0.000
184	A	630	THR	0	-0.007	-0.002	62.665	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	631	ILE	0	0.009	0.001	56.674	0.001	0.001	0.000	0.000	0.000	0.000
186	A	632	LYS	1	0.966	0.973	57.552	0.022	0.022	0.000	0.000	0.000	0.000
187	A	633	SER	0	0.009	-0.017	51.994	0.000	0.000	0.000	0.000	0.000	0.000
188	A	634	GLY	0	0.019	0.012	51.709	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	635	THR	0	-0.024	-0.014	52.053	0.001	0.001	0.000	0.000	0.000	0.000
190	A	636	LYS	1	0.937	0.982	49.583	0.043	0.043	0.000	0.000	0.000	0.000
191	A	637	GLU	-1	-0.880	-0.969	54.683	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	638	VAL	0	-0.015	0.014	56.216	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	639	LYS	1	0.912	0.953	58.950	0.027	0.027	0.000	0.000	0.000	0.000
194	A	640	VAL	0	0.000	0.000	61.370	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	641	PRO	0	0.034	0.040	64.112	0.001	0.001	0.000	0.000	0.000	0.000
196	A	642	VAL	0	0.003	-0.017	67.179	0.000	0.000	0.000	0.000	0.000	0.000
197	A	643	ASN	0	-0.013	-0.019	69.698	0.001	0.001	0.000	0.000	0.000	0.000
198	A	644	VAL	0	-0.023	-0.004	72.964	0.000	0.000	0.000	0.000	0.000	0.000
199	A	645	VAL	0	0.024	0.011	75.005	0.000	0.000	0.000	0.000	0.000	0.000
200	A	646	ALA	0	0.041	0.019	77.391	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:447:ALA)