FMO DATABASE

FMODB ID: K9Z13

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3943459.187561
FMO2-HF: Nuclear repulsion	3829798.26923
FMO2-HF: Total energy	-113660.91833
FMO2-MP2: Total energy	-113993.415821

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.
-4.657	-0.268	0.384	-1.882	-2.891	0

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 : 0.080 / q_NPA : 0.028

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	-0.010	-0.012	2.770	-1.301	1.226	0.206	-1.252	-1.480	0.000
4	A	185	ILE	0	0.009	0.006	3.085	-0.584	0.359	0.108	-0.351	-0.701	0.002
5	A	186	ASP	-1	-0.880	-0.935	5.836	-0.188	-0.188	0.000	0.000	0.000	0.000
6	A	187	GLN	0	-0.058	-0.032	8.728	0.021	0.021	0.000	0.000	0.000	0.000
7	A	188	ALA	0	-0.009	-0.002	8.255	0.018	0.018	0.000	0.000	0.000	0.000
8	A	189	LEU	0	-0.004	0.029	8.021	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	190	ALA	0	0.018	0.021	11.336	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	191	PRO	0	0.010	-0.011	15.112	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	192	PRO	0	0.023	0.008	17.139	0.002	0.002	0.000	0.000	0.000	0.000
12	A	193	ARG	1	0.897	0.946	18.984	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	194	THR	0	-0.029	0.002	18.554	0.004	0.004	0.000	0.000	0.000	0.000
14	A	195	ARG	1	0.851	0.914	18.126	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	196	LYS	1	0.917	0.958	17.315	-0.198	-0.198	0.000	0.000	0.000	0.000
16	A	197	SER	0	0.068	0.028	18.298	0.004	0.004	0.000	0.000	0.000	0.000
17	A	198	TYR	0	-0.091	-0.069	16.060	0.010	0.010	0.000	0.000	0.000	0.000
18	A	199	GLN	0	0.020	0.004	13.445	-0.095	-0.095	0.000	0.000	0.000	0.000
19	A	200	LYS	1	0.972	0.988	14.044	-0.205	-0.205	0.000	0.000	0.000	0.000
20	A	201	SER	0	-0.034	-0.015	11.586	-0.085	-0.085	0.000	0.000	0.000	0.000
21	A	202	MET	0	0.000	0.007	12.742	0.061	0.061	0.000	0.000	0.000	0.000
22	A	203	VAL	0	0.007	0.004	8.245	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	204	SER	0	-0.052	-0.031	11.665	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	205	ILE	0	0.054	0.025	7.036	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	206	SER	0	0.013	0.007	10.366	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	207	GLY	0	0.019	0.022	12.439	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	208	THR	0	-0.024	-0.008	12.073	0.002	0.002	0.000	0.000	0.000	0.000
28	A	209	ARG	1	0.896	0.937	13.814	-0.194	-0.194	0.000	0.000	0.000	0.000
29	A	210	ALA	0	0.010	0.001	10.875	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	211	VAL	0	-0.011	-0.008	12.291	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	212	ILE	0	0.034	0.023	5.845	0.055	0.055	0.000	0.000	0.000	0.000
32	A	213	GLU	-1	-0.788	-0.853	9.966	0.235	0.235	0.000	0.000	0.000	0.000
33	A	214	THR	0	-0.007	-0.026	10.359	0.230	0.230	0.000	0.000	0.000	0.000
34	A	215	ARG	1	0.831	0.887	12.169	-0.412	-0.412	0.000	0.000	0.000	0.000
35	A	216	SER	0	0.074	0.034	13.757	0.012	0.012	0.000	0.000	0.000	0.000
36	A	217	SER	0	0.002	0.006	16.274	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	218	LYS	1	0.893	0.958	18.538	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	219	ASN	0	-0.002	-0.003	18.200	0.024	0.024	0.000	0.000	0.000	0.000
39	A	220	ILE	0	-0.023	0.000	13.240	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	221	MET	0	-0.023	-0.001	8.397	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	222	THR	0	-0.050	-0.026	12.810	0.043	0.043	0.000	0.000	0.000	0.000
42	A	223	VAL	0	0.017	-0.004	12.640	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	224	ASP	-1	-0.833	-0.926	13.643	-0.057	-0.057	0.000	0.000	0.000	0.000
44	A	225	ASP	-1	-0.745	-0.809	12.725	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	226	LEU	0	0.024	0.013	8.423	-0.048	-0.048	0.000	0.000	0.000	0.000
46	A	227	MET	0	-0.038	-0.010	11.188	-0.065	-0.065	0.000	0.000	0.000	0.000
47	A	228	THR	0	-0.004	-0.006	13.865	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	229	LEU	0	0.029	0.030	5.970	0.044	0.044	0.000	0.000	0.000	0.000
49	A	230	PHE	0	0.037	0.009	8.340	-0.074	-0.074	0.000	0.000	0.000	0.000
50	A	231	ALA	0	-0.032	-0.007	11.151	0.019	0.019	0.000	0.000	0.000	0.000
51	A	232	LEU	0	0.022	0.010	11.676	0.016	0.016	0.000	0.000	0.000	0.000
52	A	233	PHE	0	-0.001	0.009	5.326	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	234	THR	0	-0.006	-0.012	11.309	0.031	0.031	0.000	0.000	0.000	0.000
54	A	235	LEU	0	0.001	-0.009	14.577	0.028	0.028	0.000	0.000	0.000	0.000
55	A	236	THR	0	-0.033	-0.025	13.033	0.035	0.035	0.000	0.000	0.000	0.000
56	A	237	VAL	0	0.026	0.013	13.523	0.022	0.022	0.000	0.000	0.000	0.000
57	A	238	GLN	0	-0.035	-0.029	16.187	0.021	0.021	0.000	0.000	0.000	0.000
58	A	239	TYR	0	-0.016	-0.004	18.775	0.025	0.025	0.000	0.000	0.000	0.000
59	A	240	HIS	0	-0.077	-0.038	16.754	0.030	0.030	0.000	0.000	0.000	0.000
60	A	241	ASP	-1	-0.970	-0.972	20.243	-0.147	-0.147	0.000	0.000	0.000	0.000
61	A	256	ASN	0	0.044	0.027	15.667	0.025	0.025	0.000	0.000	0.000	0.000
62	A	257	LYS	1	0.872	0.923	16.549	0.073	0.073	0.000	0.000	0.000	0.000
63	A	258	THR	0	0.046	0.034	16.027	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	259	PRO	0	-0.073	-0.010	18.435	0.000	0.000	0.000	0.000	0.000	0.000
65	A	260	LEU	0	0.040	0.017	15.845	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	261	TYR	0	0.039	0.022	20.549	0.015	0.015	0.000	0.000	0.000	0.000
67	A	262	ILE	0	-0.006	-0.008	21.950	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	263	THR	0	0.014	-0.004	23.237	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	264	ASP	-1	-0.789	-0.875	21.504	-0.120	-0.120	0.000	0.000	0.000	0.000
70	A	265	ILE	0	0.017	0.012	17.726	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	266	LEU	0	-0.036	-0.015	20.088	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	267	SER	0	-0.031	-0.025	22.901	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	268	LEU	0	-0.003	0.015	16.844	0.002	0.002	0.000	0.000	0.000	0.000
74	A	269	ARG	1	0.911	0.960	16.411	0.154	0.154	0.000	0.000	0.000	0.000
75	A	270	GLY	0	0.011	0.023	20.230	0.010	0.010	0.000	0.000	0.000	0.000
76	A	271	LYS	1	0.777	0.873	21.998	0.109	0.109	0.000	0.000	0.000	0.000
77	A	272	LYS	1	0.969	0.980	25.337	0.059	0.059	0.000	0.000	0.000	0.000
78	A	273	ASP	-1	-0.740	-0.841	28.130	-0.060	-0.060	0.000	0.000	0.000	0.000
79	A	274	SER	0	0.012	0.000	29.005	0.006	0.006	0.000	0.000	0.000	0.000
80	A	275	GLY	0	0.047	0.034	28.885	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	276	PRO	0	0.039	0.005	28.333	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	277	ALA	0	-0.016	0.012	25.536	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	278	ARG	1	0.850	0.881	24.111	0.053	0.053	0.000	0.000	0.000	0.000
84	A	279	ASP	-1	-0.764	-0.872	23.766	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	280	SER	0	-0.021	-0.010	21.484	0.005	0.005	0.000	0.000	0.000	0.000
86	A	281	ILE	0	-0.043	-0.022	19.145	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	282	ARG	1	0.742	0.837	18.970	0.039	0.039	0.000	0.000	0.000	0.000
88	A	283	ASP	-1	-0.789	-0.872	19.593	0.005	0.005	0.000	0.000	0.000	0.000
89	A	284	SER	0	-0.075	-0.068	15.847	0.011	0.011	0.000	0.000	0.000	0.000
90	A	285	ILE	0	-0.015	-0.004	14.950	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	286	ASP	-1	-0.814	-0.890	15.153	0.015	0.015	0.000	0.000	0.000	0.000
92	A	287	ARG	1	0.758	0.846	14.286	0.015	0.015	0.000	0.000	0.000	0.000
93	A	288	ILE	0	-0.044	-0.021	9.786	0.048	0.048	0.000	0.000	0.000	0.000
94	A	289	GLU	-1	-0.865	-0.905	11.169	-0.046	-0.046	0.000	0.000	0.000	0.000
95	A	290	PHE	0	-0.006	-0.015	13.797	0.020	0.020	0.000	0.000	0.000	0.000
96	A	291	THR	0	-0.048	-0.035	9.864	0.034	0.034	0.000	0.000	0.000	0.000
97	A	292	ASP	-1	-0.833	-0.883	10.346	0.260	0.260	0.000	0.000	0.000	0.000
98	A	293	PHE	0	-0.010	-0.030	6.912	0.157	0.157	0.000	0.000	0.000	0.000
99	A	294	GLN	0	-0.049	-0.044	9.005	-0.106	-0.106	0.000	0.000	0.000	0.000
100	A	295	LEU	0	-0.007	0.017	6.097	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	296	HIS	0	-0.004	-0.002	9.009	-0.125	-0.125	0.000	0.000	0.000	0.000
102	A	297	GLU	-1	-0.803	-0.895	11.240	0.375	0.375	0.000	0.000	0.000	0.000
103	A	298	LEU	0	-0.023	-0.017	13.390	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	299	THR	0	-0.034	-0.020	16.515	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	300	GLY	0	0.041	0.057	17.579	0.015	0.015	0.000	0.000	0.000	0.000
106	A	301	ARG	1	0.852	0.894	12.239	-0.260	-0.260	0.000	0.000	0.000	0.000
107	A	302	TRP	0	-0.041	-0.026	19.558	0.002	0.002	0.000	0.000	0.000	0.000
108	A	303	LEU	0	-0.075	-0.032	15.775	0.015	0.015	0.000	0.000	0.000	0.000
109	A	304	SER	0	0.002	-0.005	19.055	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	305	GLU	-1	-0.806	-0.899	22.211	0.065	0.065	0.000	0.000	0.000	0.000
111	A	306	ASN	0	-0.079	-0.034	25.442	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	307	MET	0	-0.055	-0.023	20.923	0.008	0.008	0.000	0.000	0.000	0.000
113	A	308	PRO	0	0.078	0.033	22.258	0.010	0.010	0.000	0.000	0.000	0.000
114	A	309	GLU	-1	-0.963	-0.993	22.113	0.105	0.105	0.000	0.000	0.000	0.000
115	A	310	GLY	0	0.023	0.032	20.622	0.003	0.003	0.000	0.000	0.000	0.000
116	A	311	PHE	0	-0.019	-0.017	17.394	0.009	0.009	0.000	0.000	0.000	0.000
117	A	312	LYS	1	0.849	0.921	9.419	-0.427	-0.427	0.000	0.000	0.000	0.000
118	A	313	SER	0	0.026	-0.009	11.917	0.025	0.025	0.000	0.000	0.000	0.000
119	A	314	ASP	-1	-0.871	-0.930	7.804	0.371	0.371	0.000	0.000	0.000	0.000
120	A	315	ARG	1	0.859	0.921	9.607	-0.145	-0.145	0.000	0.000	0.000	0.000
121	A	316	PHE	0	0.009	0.029	3.999	-0.625	-0.154	0.013	-0.134	-0.350	-0.001
122	A	317	ARG	1	0.867	0.915	7.089	0.028	0.028	0.000	0.000	0.000	0.000
123	A	318	PHE	0	0.012	0.015	2.902	-0.375	0.073	0.057	-0.145	-0.360	-0.001
124	A	319	LEU	0	0.030	0.015	7.677	-0.095	-0.095	0.000	0.000	0.000	0.000
125	A	320	ALA	0	0.013	0.012	11.443	0.070	0.070	0.000	0.000	0.000	0.000
126	A	321	ARG	1	0.900	0.945	12.979	0.090	0.090	0.000	0.000	0.000	0.000
127	A	322	THR	0	0.005	-0.016	16.012	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	323	ILE	0	-0.060	-0.023	18.288	0.018	0.018	0.000	0.000	0.000	0.000
129	A	324	THR	0	-0.002	-0.003	21.071	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	325	ALA	0	0.032	0.028	23.547	0.007	0.007	0.000	0.000	0.000	0.000
131	A	326	SER	0	-0.013	-0.005	26.663	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	327	GLU	-1	-0.916	-0.940	28.551	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	328	GLU	-1	-0.758	-0.878	30.273	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	329	ALA	0	0.003	0.000	31.609	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	330	PRO	0	-0.033	-0.029	30.389	0.000	0.000	0.000	0.000	0.000	0.000
136	A	331	VAL	0	-0.026	-0.010	30.827	0.001	0.001	0.000	0.000	0.000	0.000
137	A	332	GLU	-1	-0.940	-0.958	31.149	0.011	0.011	0.000	0.000	0.000	0.000
138	A	333	GLY	0	0.001	0.009	31.568	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	334	SER	0	-0.028	-0.032	32.540	0.000	0.000	0.000	0.000	0.000	0.000
140	A	335	ASP	-1	-0.940	-0.972	29.298	0.023	0.023	0.000	0.000	0.000	0.000
141	A	336	GLY	0	0.007	0.017	32.283	0.003	0.003	0.000	0.000	0.000	0.000
142	A	337	GLU	-1	-0.977	-0.983	25.819	0.043	0.043	0.000	0.000	0.000	0.000
143	A	338	ILE	0	-0.028	-0.018	28.572	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	339	ARG	1	0.876	0.936	23.705	0.004	0.004	0.000	0.000	0.000	0.000
145	A	340	ILE	0	-0.008	-0.009	23.004	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	341	LYS	1	0.782	0.874	25.860	0.027	0.027	0.000	0.000	0.000	0.000
147	A	342	PRO	0	0.036	0.024	22.390	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	343	ASN	0	0.009	-0.016	25.298	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	344	LEU	0	-0.033	-0.002	22.894	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	345	TYR	0	0.039	0.008	18.576	0.009	0.009	0.000	0.000	0.000	0.000
151	A	346	ILE	0	-0.011	-0.014	20.205	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	347	LEU	0	0.042	0.015	13.520	0.014	0.014	0.000	0.000	0.000	0.000
153	A	348	VAL	0	-0.023	-0.019	14.934	0.001	0.001	0.000	0.000	0.000	0.000
154	A	349	TRP	0	0.033	0.005	8.148	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	350	GLU	-1	-0.814	-0.874	7.465	-0.461	-0.461	0.000	0.000	0.000	0.000
156	A	351	PRO	0	0.015	-0.003	9.456	-0.098	-0.098	0.000	0.000	0.000	0.000
157	A	352	SER	0	-0.017	-0.024	7.919	0.030	0.030	0.000	0.000	0.000	0.000
158	A	353	PHE	0	-0.008	-0.018	4.906	-0.164	-0.164	0.000	0.000	0.000	0.000
159	A	354	PHE	0	-0.026	-0.013	7.008	0.026	0.026	0.000	0.000	0.000	0.000
160	A	355	GLU	-1	-0.870	-0.947	10.505	-0.216	-0.216	0.000	0.000	0.000	0.000
161	A	356	GLU	-1	-0.868	-0.904	5.382	-0.640	-0.640	0.000	0.000	0.000	0.000
162	A	357	LEU	0	-0.082	-0.052	9.034	0.023	0.023	0.000	0.000	0.000	0.000
163	A	358	LEU	0	0.012	0.016	10.231	0.041	0.041	0.000	0.000	0.000	0.000
164	A	359	THR	0	-0.009	-0.005	12.555	0.050	0.050	0.000	0.000	0.000	0.000
165	A	360	ARG	1	0.789	0.892	6.651	0.426	0.426	0.000	0.000	0.000	0.000
166	A	361	ASP	-1	-0.782	-0.888	10.546	-0.398	-0.398	0.000	0.000	0.000	0.000
167	A	362	TYR	0	-0.083	-0.052	11.967	0.021	0.021	0.000	0.000	0.000	0.000
168	A	363	PHE	0	-0.086	-0.032	5.595	0.068	0.068	0.000	0.000	0.000	0.000
169	A	364	PHE	0	-0.007	-0.010	5.050	-0.149	-0.149	0.000	0.000	0.000	0.000
170	A	365	LEU	0	0.021	0.032	8.671	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	366	PHE	0	-0.026	-0.025	11.279	0.024	0.024	0.000	0.000	0.000	0.000
172	A	367	PRO	0	0.095	0.052	14.951	0.008	0.008	0.000	0.000	0.000	0.000
173	A	368	PRO	0	0.038	0.016	18.709	0.002	0.002	0.000	0.000	0.000	0.000
174	A	369	GLU	-1	-0.888	-0.923	19.748	-0.118	-0.118	0.000	0.000	0.000	0.000
175	A	370	ILE	0	0.022	0.010	17.742	0.015	0.015	0.000	0.000	0.000	0.000
176	A	371	LEU	0	-0.002	-0.001	14.305	0.013	0.013	0.000	0.000	0.000	0.000
177	A	372	LYS	1	0.810	0.907	17.840	0.159	0.159	0.000	0.000	0.000	0.000
178	A	373	GLN	0	-0.017	0.009	20.863	0.029	0.029	0.000	0.000	0.000	0.000
179	A	374	HIS	0	0.004	-0.008	21.418	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	375	THR	0	0.030	-0.006	18.126	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	376	LEU	0	-0.024	-0.009	18.612	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	377	VAL	0	0.027	0.022	20.483	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	378	PHE	0	0.050	0.027	11.705	0.000	0.000	0.000	0.000	0.000	0.000
184	A	379	GLN	0	-0.014	0.004	15.609	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	380	LEU	0	0.032	0.020	16.560	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	381	TYR	0	0.029	0.013	15.492	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	382	SER	0	0.026	-0.007	12.475	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	383	TYR	0	-0.088	-0.040	13.391	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	384	PHE	0	0.000	-0.016	15.711	0.006	0.006	0.000	0.000	0.000	0.000
190	A	385	ARG	1	0.848	0.951	13.126	0.328	0.328	0.000	0.000	0.000	0.000
191	A	386	SER	0	-0.047	-0.031	10.840	0.015	0.015	0.000	0.000	0.000	0.000
192	A	387	ARG	1	0.901	0.949	12.227	0.131	0.131	0.000	0.000	0.000	0.000
193	A	388	MET	0	0.016	0.027	15.496	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	389	SER	0	-0.008	-0.013	15.455	0.018	0.018	0.000	0.000	0.000	0.000
195	A	390	ARG	1	0.950	0.960	16.955	0.084	0.084	0.000	0.000	0.000	0.000
196	A	391	ARG	1	0.821	0.902	20.407	0.054	0.054	0.000	0.000	0.000	0.000
197	A	392	HIS	0	-0.022	-0.009	23.003	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	393	THR	0	0.026	0.006	25.689	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	394	ASP	-1	-0.801	-0.891	23.598	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	395	VAL	0	-0.032	-0.019	26.588	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	396	MET	0	-0.003	0.025	22.023	0.001	0.001	0.000	0.000	0.000	0.000
202	A	397	MET	0	0.005	0.010	27.666	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	398	LEU	0	0.023	0.010	26.910	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	399	SER	0	0.031	0.003	27.285	0.001	0.001	0.000	0.000	0.000	0.000
205	A	400	GLU	-1	-0.864	-0.935	25.288	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	401	LEU	0	0.004	-0.005	22.244	0.001	0.001	0.000	0.000	0.000	0.000
207	A	402	ASN	0	-0.013	-0.013	22.644	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	403	GLN	0	-0.005	-0.019	23.406	0.009	0.009	0.000	0.000	0.000	0.000
209	A	404	LYS	1	0.886	0.947	19.817	0.025	0.025	0.000	0.000	0.000	0.000
210	A	405	LEU	0	-0.033	0.008	18.126	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	406	ALA	0	-0.027	-0.021	18.773	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	407	ARG	1	0.998	1.000	18.910	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	408	ASN	0	-0.050	-0.014	22.204	0.005	0.005	0.000	0.000	0.000	0.000
214	A	409	ILE	0	-0.054	-0.019	22.129	0.000	0.000	0.000	0.000	0.000	0.000
215	A	410	GLU	-1	-0.846	-0.914	25.851	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	411	TRP	0	0.098	0.059	29.465	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	412	ARG	1	0.937	0.967	30.678	0.007	0.007	0.000	0.000	0.000	0.000
218	A	413	ARG	1	0.942	0.961	28.940	0.004	0.004	0.000	0.000	0.000	0.000
219	A	414	PHE	0	0.037	0.014	22.929	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	415	SER	0	0.026	0.012	27.867	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	416	MET	0	-0.025	-0.021	30.849	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	417	ASP	-1	-0.848	-0.903	26.738	-0.041	-0.041	0.000	0.000	0.000	0.000
223	A	418	LEU	0	-0.003	0.004	23.876	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	419	ILE	0	0.054	0.026	27.129	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	420	ARG	1	0.745	0.873	28.415	0.045	0.045	0.000	0.000	0.000	0.000
226	A	421	GLU	-1	-0.834	-0.923	26.143	-0.068	-0.068	0.000	0.000	0.000	0.000
227	A	422	LEU	0	-0.008	-0.001	24.855	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	423	ARG	1	0.837	0.894	28.398	0.037	0.037	0.000	0.000	0.000	0.000
229	A	424	ARG	1	0.786	0.883	26.186	0.081	0.081	0.000	0.000	0.000	0.000
230	A	425	LEU	0	-0.093	-0.037	26.027	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	426	SER	0	0.003	0.002	30.006	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	427	GLU	-1	-0.818	-0.892	32.750	-0.056	-0.056	0.000	0.000	0.000	0.000
233	A	428	GLY	0	0.010	-0.004	35.920	0.002	0.002	0.000	0.000	0.000	0.000
234	A	429	LYS	1	0.795	0.872	36.303	0.053	0.053	0.000	0.000	0.000	0.000
235	A	430	GLY	0	0.010	0.017	38.897	0.002	0.002	0.000	0.000	0.000	0.000
236	A	431	SER	0	-0.040	-0.016	39.710	0.000	0.000	0.000	0.000	0.000	0.000
237	A	432	GLU	-1	-0.803	-0.882	38.263	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	433	ASP	-1	-0.859	-0.890	37.430	-0.025	-0.025	0.000	0.000	0.000	0.000
239	A	434	LEU	0	-0.054	-0.037	36.713	0.000	0.000	0.000	0.000	0.000	0.000
240	A	435	PHE	0	0.004	0.012	30.762	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	436	VAL	0	0.020	0.002	31.846	0.000	0.000	0.000	0.000	0.000	0.000
242	A	437	VAL	0	0.033	0.007	26.580	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	438	ASN	0	-0.033	-0.031	26.235	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	439	LEU	0	0.021	0.003	21.085	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	440	TRP	0	-0.044	-0.045	21.017	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	441	GLY	0	0.044	0.009	21.182	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	442	TYR	0	-0.079	-0.054	17.401	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	443	HIS	0	-0.019	-0.019	23.629	0.005	0.005	0.000	0.000	0.000	0.000
249	A	444	LEU	0	0.021	0.017	23.886	0.005	0.005	0.000	0.000	0.000	0.000
250	A	445	THR	0	-0.039	-0.026	27.893	0.004	0.004	0.000	0.000	0.000	0.000
251	A	446	VAL	0	-0.001	0.005	29.652	0.002	0.002	0.000	0.000	0.000	0.000
252	A	447	LYS	1	0.932	0.957	32.309	0.034	0.034	0.000	0.000	0.000	0.000
253	A	448	SER	0	0.014	-0.013	35.257	0.000	0.000	0.000	0.000	0.000	0.000
254	A	449	ILE	0	-0.023	-0.012	34.515	0.001	0.001	0.000	0.000	0.000	0.000
255	A	450	GLU	-1	-0.889	-0.944	38.639	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	451	GLU	-1	-0.858	-0.906	41.309	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	452	LYS	1	0.860	0.911	43.828	0.011	0.011	0.000	0.000	0.000	0.000
258	A	453	GLY	0	-0.028	0.000	43.726	0.001	0.001	0.000	0.000	0.000	0.000
259	A	454	LYS	1	0.827	0.902	40.210	0.005	0.005	0.000	0.000	0.000	0.000
260	A	455	VAL	0	0.038	0.018	37.017	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	456	VAL	0	-0.024	-0.019	32.237	0.001	0.001	0.000	0.000	0.000	0.000
262	A	457	ASP	-1	-0.833	-0.924	31.646	-0.029	-0.029	0.000	0.000	0.000	0.000
263	A	458	TYR	0	-0.006	-0.007	31.596	0.000	0.000	0.000	0.000	0.000	0.000
264	A	459	GLN	0	-0.059	-0.043	24.420	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	460	VAL	0	-0.030	-0.010	29.233	0.002	0.002	0.000	0.000	0.000	0.000
266	A	461	ASP	-1	-0.769	-0.890	24.874	-0.074	-0.074	0.000	0.000	0.000	0.000
267	A	462	ILE	0	-0.034	-0.030	26.683	0.005	0.005	0.000	0.000	0.000	0.000
268	A	463	LYS	1	0.812	0.911	18.115	0.144	0.144	0.000	0.000	0.000	0.000
269	A	464	CYS	0	-0.022	-0.006	23.324	0.008	0.008	0.000	0.000	0.000	0.000
270	A	465	ASP	-1	-0.787	-0.890	20.733	-0.124	-0.124	0.000	0.000	0.000	0.000
271	A	466	VAL	0	0.003	0.005	21.139	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	467	GLU	-1	-0.745	-0.855	23.305	-0.103	-0.103	0.000	0.000	0.000	0.000
273	A	468	GLU	-1	-0.843	-0.895	16.630	-0.221	-0.221	0.000	0.000	0.000	0.000
274	A	469	VAL	0	-0.039	-0.012	16.729	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	470	LEU	0	0.003	0.003	18.622	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	471	ARG	1	0.774	0.892	20.701	0.130	0.130	0.000	0.000	0.000	0.000
277	A	472	TYR	0	-0.017	-0.037	14.988	-0.002	-0.002	0.000	0.000	0.000	0.000

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