FMO DATABASE

FMODB ID: R9K38

Calculation Name: 5UBF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UBF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KNG2

Base Structure: X-ray

Registration Date: 2023-06-26

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3935401.988741
FMO2-HF: Nuclear repulsion	3821743.565418
FMO2-HF: Total energy	-113658.423323
FMO2-MP2: Total energy	-113990.98961

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:182:ALA)

Summations of interaction energy for fragment #1(A:182: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.
-0.356	4.453	0.461	-1.923	-3.347	-0.001

Interaction energy analysis for fragmet #1(A:182:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.014

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	184	ILE	0	0.012	0.007	2.733	-2.096	1.038	0.275	-1.486	-1.924	-0.001
4	A	185	ILE	0	0.007	0.002	2.608	-0.360	0.679	0.188	-0.364	-0.863	0.000
5	A	186	ASP	-1	-0.861	-0.913	5.267	-0.488	-0.387	-0.001	-0.004	-0.096	0.000
6	A	187	GLN	0	-0.055	-0.030	8.155	0.209	0.209	0.000	0.000	0.000	0.000
7	A	188	ALA	0	-0.041	-0.026	7.576	0.135	0.135	0.000	0.000	0.000	0.000
8	A	189	LEU	0	-0.011	0.024	8.056	0.105	0.105	0.000	0.000	0.000	0.000
9	A	190	ALA	0	0.004	0.010	11.128	0.058	0.058	0.000	0.000	0.000	0.000
10	A	191	PRO	0	-0.010	-0.019	14.867	0.006	0.006	0.000	0.000	0.000	0.000
11	A	192	PRO	0	0.049	0.017	17.521	0.007	0.007	0.000	0.000	0.000	0.000
12	A	193	ARG	1	0.898	0.949	19.259	0.122	0.122	0.000	0.000	0.000	0.000
13	A	194	THR	0	0.024	0.022	18.847	0.008	0.008	0.000	0.000	0.000	0.000
14	A	195	ARG	1	0.881	0.941	19.289	0.123	0.123	0.000	0.000	0.000	0.000
15	A	196	LYS	1	0.948	0.986	17.003	0.273	0.273	0.000	0.000	0.000	0.000
16	A	197	SER	0	0.084	0.044	18.051	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	198	TYR	0	-0.093	-0.087	16.603	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	199	GLN	0	-0.017	-0.025	12.995	0.085	0.085	0.000	0.000	0.000	0.000
19	A	200	LYS	1	0.997	1.010	14.021	0.184	0.184	0.000	0.000	0.000	0.000
20	A	201	SER	0	-0.019	-0.003	11.544	0.051	0.051	0.000	0.000	0.000	0.000
21	A	202	MET	0	-0.022	-0.003	12.599	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	203	VAL	0	0.013	0.000	7.947	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	204	SER	0	-0.043	-0.011	11.249	0.026	0.026	0.000	0.000	0.000	0.000
24	A	205	ILE	0	0.086	0.030	6.790	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	206	SER	0	0.008	0.019	9.771	0.009	0.009	0.000	0.000	0.000	0.000
26	A	207	GLY	0	0.008	0.013	11.753	0.005	0.005	0.000	0.000	0.000	0.000
27	A	208	THR	0	-0.058	-0.035	11.856	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	209	ARG	1	0.964	0.978	12.713	0.112	0.112	0.000	0.000	0.000	0.000
29	A	210	ALA	0	0.035	0.011	10.321	0.010	0.010	0.000	0.000	0.000	0.000
30	A	211	VAL	0	-0.026	-0.019	11.890	0.004	0.004	0.000	0.000	0.000	0.000
31	A	212	ILE	0	0.019	0.013	6.014	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	213	GLU	-1	-0.891	-0.919	9.872	-0.239	-0.239	0.000	0.000	0.000	0.000
33	A	214	THR	0	-0.024	-0.032	10.450	-0.107	-0.107	0.000	0.000	0.000	0.000
34	A	215	ARG	1	0.921	0.950	12.114	0.339	0.339	0.000	0.000	0.000	0.000
35	A	216	SER	0	0.071	0.036	13.759	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	217	SER	0	-0.018	0.000	16.378	0.004	0.004	0.000	0.000	0.000	0.000
37	A	218	LYS	1	0.975	1.009	18.599	0.091	0.091	0.000	0.000	0.000	0.000
38	A	219	ASN	0	-0.026	-0.032	18.346	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	220	ILE	0	-0.012	0.000	13.130	0.008	0.008	0.000	0.000	0.000	0.000
40	A	221	MET	0	0.011	0.029	8.601	0.010	0.010	0.000	0.000	0.000	0.000
41	A	222	THR	0	-0.073	-0.026	12.766	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	223	VAL	0	0.064	0.016	12.624	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	224	ASP	-1	-0.901	-0.952	13.699	-0.130	-0.130	0.000	0.000	0.000	0.000
44	A	225	ASP	-1	-0.759	-0.841	12.973	-0.127	-0.127	0.000	0.000	0.000	0.000
45	A	226	LEU	0	0.023	0.006	8.218	0.056	0.056	0.000	0.000	0.000	0.000
46	A	227	MET	0	-0.034	-0.004	11.624	0.071	0.071	0.000	0.000	0.000	0.000
47	A	228	THR	0	0.002	-0.008	14.365	0.043	0.043	0.000	0.000	0.000	0.000
48	A	229	LEU	0	0.030	0.030	6.777	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	230	PHE	0	0.006	-0.007	8.798	0.095	0.095	0.000	0.000	0.000	0.000
50	A	231	ALA	0	-0.029	-0.015	11.858	0.042	0.042	0.000	0.000	0.000	0.000
51	A	232	LEU	0	0.006	0.003	12.471	0.015	0.015	0.000	0.000	0.000	0.000
52	A	233	PHE	0	0.015	0.018	6.572	0.065	0.065	0.000	0.000	0.000	0.000
53	A	234	THR	0	0.039	0.019	12.417	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	235	LEU	0	-0.002	-0.007	15.714	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	236	THR	0	-0.061	-0.047	13.811	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	237	VAL	0	0.013	0.001	13.920	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	238	GLN	0	-0.033	-0.010	16.669	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	239	TYR	0	-0.044	-0.029	19.587	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	240	HIS	0	-0.087	-0.040	18.270	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	241	ASP	-1	-0.940	-0.961	20.894	0.220	0.220	0.000	0.000	0.000	0.000
61	A	256	ASN	0	0.043	0.042	16.480	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	257	LYS	1	0.853	0.902	17.689	-0.101	-0.101	0.000	0.000	0.000	0.000
63	A	258	THR	0	0.052	0.039	16.881	0.007	0.007	0.000	0.000	0.000	0.000
64	A	259	PRO	0	-0.050	-0.002	19.208	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	260	LEU	0	0.046	0.026	16.689	0.005	0.005	0.000	0.000	0.000	0.000
66	A	261	TYR	0	0.076	0.031	21.301	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	262	ILE	0	0.007	0.000	22.676	0.004	0.004	0.000	0.000	0.000	0.000
68	A	263	THR	0	0.022	0.010	23.873	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	264	ASP	-1	-0.841	-0.924	22.881	0.084	0.084	0.000	0.000	0.000	0.000
70	A	265	ILE	0	-0.016	-0.002	18.679	0.003	0.003	0.000	0.000	0.000	0.000
71	A	266	LEU	0	-0.038	-0.023	21.134	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	267	SER	0	-0.025	0.005	23.785	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	268	LEU	0	0.003	0.015	17.916	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	269	ARG	1	0.850	0.917	17.198	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	270	GLY	0	-0.010	-0.004	21.093	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	271	LYS	1	0.843	0.918	22.100	0.005	0.005	0.000	0.000	0.000	0.000
77	A	272	LYS	1	0.961	0.969	25.952	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	273	ASP	-1	-0.808	-0.885	28.888	0.016	0.016	0.000	0.000	0.000	0.000
79	A	274	SER	0	0.034	0.008	29.508	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	275	GLY	0	0.035	0.020	29.648	0.001	0.001	0.000	0.000	0.000	0.000
81	A	276	PRO	0	0.082	0.024	28.934	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	277	ALA	0	-0.032	0.003	26.199	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	278	ARG	1	0.853	0.909	24.734	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	279	ASP	-1	-0.896	-0.946	24.428	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	280	SER	0	-0.029	-0.002	22.044	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	281	ILE	0	0.004	-0.012	19.397	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	282	ARG	1	0.866	0.926	19.408	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	283	ASP	-1	-0.878	-0.936	20.106	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	284	SER	0	-0.104	-0.070	16.131	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	285	ILE	0	-0.012	-0.013	15.331	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	286	ASP	-1	-0.849	-0.916	15.618	-0.078	-0.078	0.000	0.000	0.000	0.000
92	A	287	ARG	1	0.793	0.866	14.988	0.121	0.121	0.000	0.000	0.000	0.000
93	A	288	ILE	0	-0.054	-0.017	10.025	-0.052	-0.052	0.000	0.000	0.000	0.000
94	A	289	GLU	-1	-0.911	-0.946	11.513	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	290	PHE	0	-0.081	-0.049	13.878	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	291	THR	0	-0.031	-0.050	9.718	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	292	ASP	-1	-0.892	-0.932	10.390	-0.308	-0.308	0.000	0.000	0.000	0.000
98	A	293	PHE	0	-0.013	-0.027	6.611	-0.106	-0.106	0.000	0.000	0.000	0.000
99	A	294	GLN	0	-0.002	-0.017	8.779	0.101	0.101	0.000	0.000	0.000	0.000
100	A	295	LEU	0	-0.021	0.008	5.737	0.021	0.021	0.000	0.000	0.000	0.000
101	A	296	HIS	0	0.017	0.029	8.702	0.071	0.071	0.000	0.000	0.000	0.000
102	A	297	GLU	-1	-0.817	-0.904	11.052	-0.134	-0.134	0.000	0.000	0.000	0.000
103	A	298	LEU	0	-0.036	-0.031	13.380	0.018	0.018	0.000	0.000	0.000	0.000
104	A	299	THR	0	-0.046	-0.030	16.244	0.010	0.010	0.000	0.000	0.000	0.000
105	A	300	GLY	0	0.035	0.051	17.289	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	301	ARG	1	0.893	0.922	12.127	0.081	0.081	0.000	0.000	0.000	0.000
107	A	302	TRP	0	-0.008	0.003	19.065	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	303	LEU	0	-0.074	-0.021	15.610	0.002	0.002	0.000	0.000	0.000	0.000
109	A	304	SER	0	0.025	-0.005	18.777	0.008	0.008	0.000	0.000	0.000	0.000
110	A	305	GLU	-1	-0.914	-0.953	21.897	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	306	ASN	0	-0.014	-0.001	24.992	0.002	0.002	0.000	0.000	0.000	0.000
112	A	307	MET	0	-0.082	-0.035	20.684	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	308	PRO	0	0.022	0.008	21.804	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	309	GLU	-1	-0.940	-0.984	21.393	-0.053	-0.053	0.000	0.000	0.000	0.000
115	A	310	GLY	0	0.010	0.017	20.004	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	311	PHE	0	-0.030	-0.028	17.016	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	312	LYS	1	0.970	0.994	8.481	0.236	0.236	0.000	0.000	0.000	0.000
118	A	313	SER	0	-0.005	-0.042	11.759	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	314	ASP	-1	-0.970	-0.977	6.574	-0.673	-0.673	0.000	0.000	0.000	0.000
120	A	315	ARG	1	0.928	0.979	8.852	0.158	0.158	0.000	0.000	0.000	0.000
121	A	316	PHE	0	0.019	0.012	4.493	-0.472	-0.238	0.000	-0.035	-0.199	0.000
122	A	317	ARG	1	0.864	0.927	7.455	0.146	0.146	0.000	0.000	0.000	0.000
123	A	318	PHE	0	0.016	0.020	3.897	-0.399	-0.219	0.000	-0.024	-0.156	0.000
124	A	319	LEU	0	0.018	0.005	8.248	0.133	0.133	0.000	0.000	0.000	0.000
125	A	320	ALA	0	0.006	0.011	11.979	-0.072	-0.072	0.000	0.000	0.000	0.000
126	A	321	ARG	1	0.905	0.939	13.601	-0.082	-0.082	0.000	0.000	0.000	0.000
127	A	322	THR	0	0.053	0.022	16.443	0.040	0.040	0.000	0.000	0.000	0.000
128	A	323	ILE	0	-0.067	-0.021	18.747	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	324	THR	0	0.012	0.002	21.640	0.008	0.008	0.000	0.000	0.000	0.000
130	A	325	ALA	0	0.013	0.014	24.026	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	326	SER	0	0.009	0.002	27.320	0.001	0.001	0.000	0.000	0.000	0.000
132	A	327	GLU	-1	-0.961	-0.954	29.161	0.018	0.018	0.000	0.000	0.000	0.000
133	A	328	GLU	-1	-0.923	-0.970	31.983	0.003	0.003	0.000	0.000	0.000	0.000
134	A	329	ALA	0	-0.014	-0.005	32.514	0.001	0.001	0.000	0.000	0.000	0.000
135	A	330	PRO	0	-0.042	-0.036	31.088	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	331	VAL	0	0.002	0.010	31.620	0.000	0.000	0.000	0.000	0.000	0.000
137	A	332	GLU	-1	-0.922	-0.951	31.731	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	333	GLY	0	-0.024	-0.007	32.003	0.001	0.001	0.000	0.000	0.000	0.000
139	A	334	SER	0	0.000	-0.018	32.991	0.001	0.001	0.000	0.000	0.000	0.000
140	A	335	ASP	-1	-0.956	-0.981	29.030	-0.054	-0.054	0.000	0.000	0.000	0.000
141	A	336	GLY	0	0.003	0.014	32.381	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	337	GLU	-1	-0.974	-0.970	26.728	-0.069	-0.069	0.000	0.000	0.000	0.000
143	A	338	ILE	0	-0.039	-0.026	28.503	0.004	0.004	0.000	0.000	0.000	0.000
144	A	339	ARG	1	0.943	0.973	25.454	0.040	0.040	0.000	0.000	0.000	0.000
145	A	340	ILE	0	-0.008	-0.004	23.694	0.005	0.005	0.000	0.000	0.000	0.000
146	A	341	LYS	1	0.945	0.959	26.507	0.003	0.003	0.000	0.000	0.000	0.000
147	A	342	PRO	0	0.032	0.024	23.078	0.004	0.004	0.000	0.000	0.000	0.000
148	A	343	ASN	0	0.000	-0.033	25.792	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	344	LEU	0	-0.033	-0.006	23.661	0.006	0.006	0.000	0.000	0.000	0.000
150	A	345	TYR	0	0.061	0.012	19.097	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	346	ILE	0	-0.006	-0.001	20.356	0.019	0.019	0.000	0.000	0.000	0.000
152	A	347	LEU	0	0.020	0.007	14.471	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	348	VAL	0	-0.021	-0.013	15.401	0.011	0.011	0.000	0.000	0.000	0.000
154	A	349	TRP	0	0.045	0.019	8.987	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	350	GLU	-1	-0.822	-0.896	7.717	0.261	0.261	0.000	0.000	0.000	0.000
156	A	351	PRO	0	0.016	-0.004	9.971	0.132	0.132	0.000	0.000	0.000	0.000
157	A	352	SER	0	0.028	0.019	7.932	0.042	0.042	0.000	0.000	0.000	0.000
158	A	353	PHE	0	0.005	-0.016	4.717	-0.035	0.086	-0.001	-0.010	-0.109	0.000
159	A	354	PHE	0	-0.019	-0.031	7.260	0.088	0.088	0.000	0.000	0.000	0.000
160	A	355	GLU	-1	-0.904	-0.959	10.829	0.344	0.344	0.000	0.000	0.000	0.000
161	A	356	GLU	-1	-1.006	-1.014	5.239	2.318	2.318	0.000	0.000	0.000	0.000
162	A	357	LEU	0	-0.073	-0.043	9.270	0.039	0.039	0.000	0.000	0.000	0.000
163	A	358	LEU	0	0.039	0.031	10.510	-0.109	-0.109	0.000	0.000	0.000	0.000
164	A	359	THR	0	-0.018	0.009	13.374	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	360	ARG	1	0.839	0.915	6.837	-1.019	-1.019	0.000	0.000	0.000	0.000
166	A	361	ASP	-1	-0.778	-0.881	10.923	0.624	0.624	0.000	0.000	0.000	0.000
167	A	362	TYR	0	-0.027	-0.038	12.054	-0.052	-0.052	0.000	0.000	0.000	0.000
168	A	363	PHE	0	-0.108	-0.044	7.139	-0.039	-0.039	0.000	0.000	0.000	0.000
169	A	364	PHE	0	-0.018	-0.008	6.026	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	365	LEU	0	0.034	0.045	9.125	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	366	PHE	0	-0.043	-0.031	11.793	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	367	PRO	0	0.098	0.048	15.275	0.008	0.008	0.000	0.000	0.000	0.000
173	A	368	PRO	0	0.078	0.038	19.042	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	369	GLU	-1	-0.975	-0.994	20.106	0.050	0.050	0.000	0.000	0.000	0.000
175	A	370	ILE	0	0.027	0.011	18.465	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	371	LEU	0	-0.012	0.008	15.010	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	372	LYS	1	0.893	0.968	18.717	-0.075	-0.075	0.000	0.000	0.000	0.000
178	A	373	GLN	0	-0.047	-0.022	21.336	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	374	HIS	0	0.055	0.028	21.901	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	375	THR	0	0.054	0.011	19.004	0.001	0.001	0.000	0.000	0.000	0.000
181	A	376	LEU	0	-0.026	-0.015	19.195	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	377	VAL	0	0.032	0.023	21.004	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	378	PHE	0	0.023	0.019	12.518	0.003	0.003	0.000	0.000	0.000	0.000
184	A	379	GLN	0	-0.007	-0.014	16.022	0.004	0.004	0.000	0.000	0.000	0.000
185	A	380	LEU	0	0.009	0.016	17.092	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	381	TYR	0	0.048	0.022	15.825	0.007	0.007	0.000	0.000	0.000	0.000
187	A	382	SER	0	0.036	0.006	12.834	0.016	0.016	0.000	0.000	0.000	0.000
188	A	383	TYR	0	-0.078	-0.032	13.806	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	384	PHE	0	-0.002	-0.021	15.952	0.000	0.000	0.000	0.000	0.000	0.000
190	A	385	ARG	1	0.882	0.967	13.168	-0.180	-0.180	0.000	0.000	0.000	0.000
191	A	386	SER	0	-0.074	-0.022	11.387	0.007	0.007	0.000	0.000	0.000	0.000
192	A	387	ARG	1	0.869	0.928	12.455	0.197	0.197	0.000	0.000	0.000	0.000
193	A	388	MET	0	-0.009	-0.004	15.431	0.010	0.010	0.000	0.000	0.000	0.000
194	A	389	SER	0	0.030	0.024	15.333	0.007	0.007	0.000	0.000	0.000	0.000
195	A	390	ARG	1	1.029	1.000	16.688	-0.076	-0.076	0.000	0.000	0.000	0.000
196	A	391	ARG	1	0.895	0.955	19.966	0.006	0.006	0.000	0.000	0.000	0.000
197	A	392	HIS	0	0.010	0.014	22.634	0.000	0.000	0.000	0.000	0.000	0.000
198	A	393	THR	0	0.029	0.015	25.564	0.001	0.001	0.000	0.000	0.000	0.000
199	A	394	ASP	-1	-0.890	-0.947	24.127	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	395	VAL	0	-0.028	-0.005	26.793	0.002	0.002	0.000	0.000	0.000	0.000
201	A	396	MET	0	-0.015	0.003	22.001	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	397	MET	0	0.027	0.020	27.536	0.004	0.004	0.000	0.000	0.000	0.000
203	A	398	LEU	0	0.031	0.017	27.221	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	399	SER	0	0.016	0.012	27.332	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	400	GLU	-1	-0.893	-0.953	24.932	-0.053	-0.053	0.000	0.000	0.000	0.000
206	A	401	LEU	0	0.007	-0.010	22.165	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	402	ASN	0	-0.014	-0.013	22.804	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	403	GLN	0	-0.019	-0.017	23.438	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	404	LYS	1	0.864	0.931	18.612	0.090	0.090	0.000	0.000	0.000	0.000
210	A	405	LEU	0	-0.028	0.015	18.087	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	406	ALA	0	-0.034	-0.026	18.890	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	407	ARG	1	0.996	0.998	18.373	0.188	0.188	0.000	0.000	0.000	0.000
213	A	408	ASN	0	-0.050	-0.021	22.656	0.007	0.007	0.000	0.000	0.000	0.000
214	A	409	ILE	0	-0.026	-0.009	22.638	0.003	0.003	0.000	0.000	0.000	0.000
215	A	410	GLU	-1	-0.907	-0.947	26.077	-0.060	-0.060	0.000	0.000	0.000	0.000
216	A	411	TRP	0	0.081	0.035	29.427	0.000	0.000	0.000	0.000	0.000	0.000
217	A	412	ARG	1	0.958	0.974	31.017	0.037	0.037	0.000	0.000	0.000	0.000
218	A	413	ARG	1	0.986	0.977	28.335	0.066	0.066	0.000	0.000	0.000	0.000
219	A	414	PHE	0	0.031	0.023	23.313	0.001	0.001	0.000	0.000	0.000	0.000
220	A	415	SER	0	0.039	0.020	28.245	0.004	0.004	0.000	0.000	0.000	0.000
221	A	416	MET	0	-0.023	-0.019	31.153	0.004	0.004	0.000	0.000	0.000	0.000
222	A	417	ASP	-1	-0.879	-0.924	27.429	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	418	LEU	0	-0.023	-0.005	24.524	0.004	0.004	0.000	0.000	0.000	0.000
224	A	419	ILE	0	0.046	0.025	27.542	0.006	0.006	0.000	0.000	0.000	0.000
225	A	420	ARG	1	0.781	0.893	29.153	0.030	0.030	0.000	0.000	0.000	0.000
226	A	421	GLU	-1	-0.882	-0.947	26.591	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	422	LEU	0	-0.010	-0.009	25.273	0.006	0.006	0.000	0.000	0.000	0.000
228	A	423	ARG	1	0.973	0.994	28.850	0.009	0.009	0.000	0.000	0.000	0.000
229	A	424	ARG	1	0.843	0.927	27.375	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	425	LEU	0	-0.110	-0.051	26.481	0.004	0.004	0.000	0.000	0.000	0.000
231	A	426	SER	0	-0.006	-0.011	30.183	0.001	0.001	0.000	0.000	0.000	0.000
232	A	427	GLU	-1	-0.887	-0.926	32.897	0.020	0.020	0.000	0.000	0.000	0.000
233	A	428	GLY	0	0.002	-0.012	36.119	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	429	LYS	1	0.883	0.932	38.457	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	430	GLY	0	0.001	0.016	38.828	0.000	0.000	0.000	0.000	0.000	0.000
236	A	431	SER	0	-0.025	-0.025	39.751	0.000	0.000	0.000	0.000	0.000	0.000
237	A	432	GLU	-1	-0.972	-0.997	38.645	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	433	ASP	-1	-0.864	-0.911	38.203	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	434	LEU	0	-0.051	-0.042	36.701	0.000	0.000	0.000	0.000	0.000	0.000
240	A	435	PHE	0	0.000	0.017	31.284	0.001	0.001	0.000	0.000	0.000	0.000
241	A	436	VAL	0	0.016	0.008	32.142	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	437	VAL	0	0.028	0.012	27.040	0.001	0.001	0.000	0.000	0.000	0.000
243	A	438	ASN	0	0.020	0.026	26.836	0.003	0.003	0.000	0.000	0.000	0.000
244	A	439	LEU	0	0.036	0.006	21.908	0.002	0.002	0.000	0.000	0.000	0.000
245	A	440	TRP	0	-0.038	-0.041	21.308	0.000	0.000	0.000	0.000	0.000	0.000
246	A	441	GLY	0	0.068	0.019	21.364	0.012	0.012	0.000	0.000	0.000	0.000
247	A	442	TYR	0	-0.047	-0.010	17.269	0.005	0.005	0.000	0.000	0.000	0.000
248	A	443	HIS	0	0.002	-0.015	23.469	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	444	LEU	0	-0.017	-0.005	24.329	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	445	THR	0	-0.038	-0.034	28.284	0.003	0.003	0.000	0.000	0.000	0.000
251	A	446	VAL	0	0.004	0.009	30.049	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	447	LYS	1	0.924	0.957	32.668	0.004	0.004	0.000	0.000	0.000	0.000
253	A	448	SER	0	0.049	0.028	35.357	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	449	ILE	0	-0.053	-0.029	34.454	0.001	0.001	0.000	0.000	0.000	0.000
255	A	450	GLU	-1	-0.974	-0.993	38.596	-0.026	-0.026	0.000	0.000	0.000	0.000
256	A	451	GLU	-1	-0.929	-0.948	41.389	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	452	LYS	1	0.950	0.959	42.878	0.012	0.012	0.000	0.000	0.000	0.000
258	A	453	GLY	0	-0.033	-0.013	43.356	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	454	LYS	1	0.913	0.951	40.191	0.024	0.024	0.000	0.000	0.000	0.000
260	A	455	VAL	0	0.074	0.058	37.025	0.001	0.001	0.000	0.000	0.000	0.000
261	A	456	VAL	0	-0.048	-0.042	32.309	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	457	ASP	-1	-0.803	-0.908	31.563	-0.021	-0.021	0.000	0.000	0.000	0.000
263	A	458	TYR	0	-0.023	-0.022	31.418	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	459	GLN	0	0.005	-0.004	24.956	0.002	0.002	0.000	0.000	0.000	0.000
265	A	460	VAL	0	-0.053	-0.022	28.695	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	461	ASP	-1	-0.787	-0.907	24.088	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	462	ILE	0	-0.015	-0.039	26.374	0.000	0.000	0.000	0.000	0.000	0.000
268	A	463	LYS	1	0.808	0.925	17.962	-0.083	-0.083	0.000	0.000	0.000	0.000
269	A	464	CYS	0	-0.017	-0.002	23.301	0.003	0.003	0.000	0.000	0.000	0.000
270	A	465	ASP	-1	-0.838	-0.929	20.500	0.100	0.100	0.000	0.000	0.000	0.000
271	A	466	VAL	0	-0.010	0.001	21.324	0.012	0.012	0.000	0.000	0.000	0.000
272	A	467	GLU	-1	-0.834	-0.940	23.143	0.067	0.067	0.000	0.000	0.000	0.000
273	A	468	GLU	-1	-0.930	-0.974	16.850	0.139	0.139	0.000	0.000	0.000	0.000
274	A	469	VAL	0	-0.041	-0.008	17.089	0.012	0.012	0.000	0.000	0.000	0.000
275	A	470	LEU	0	-0.025	-0.012	18.963	0.013	0.013	0.000	0.000	0.000	0.000
276	A	471	ARG	1	0.835	0.950	21.278	-0.079	-0.079	0.000	0.000	0.000	0.000
277	A	472	TYR	0	0.024	0.019	15.636	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:182:ALA)