FMO DATABASE

FMODB ID: QY49Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3937315.059494
FMO2-HF: Nuclear repulsion	3823655.055187
FMO2-HF: Total energy	-113660.004307
FMO2-MP2: Total energy	-113992.579673

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.
-6.164	-1.345	0.355	-1.906	-3.268	0.002

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 : 0.060 / 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	0.013	0.008	2.811	-2.444	0.707	0.282	-1.468	-1.965	0.000
4	A	185	ILE	0	0.018	0.007	3.377	-0.754	0.211	0.071	-0.349	-0.687	0.002
5	A	186	ASP	-1	-0.881	-0.930	5.733	-0.112	-0.112	0.000	0.000	0.000	0.000
6	A	187	GLN	0	-0.051	-0.026	8.230	0.008	0.008	0.000	0.000	0.000	0.000
7	A	188	ALA	0	-0.042	-0.024	7.635	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	189	LEU	0	-0.004	0.028	8.430	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	190	ALA	0	-0.001	0.006	11.901	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	191	PRO	0	-0.007	-0.020	15.629	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	192	PRO	0	0.036	0.009	18.161	0.001	0.001	0.000	0.000	0.000	0.000
12	A	193	ARG	1	0.894	0.951	19.766	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	194	THR	0	0.005	0.017	19.501	0.005	0.005	0.000	0.000	0.000	0.000
14	A	195	ARG	1	0.873	0.942	19.316	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	196	LYS	1	0.939	0.968	17.306	-0.225	-0.225	0.000	0.000	0.000	0.000
16	A	197	SER	0	0.083	0.040	18.849	0.003	0.003	0.000	0.000	0.000	0.000
17	A	198	TYR	0	-0.089	-0.073	15.942	0.013	0.013	0.000	0.000	0.000	0.000
18	A	199	GLN	0	0.011	-0.001	12.965	-0.097	-0.097	0.000	0.000	0.000	0.000
19	A	200	LYS	1	0.969	0.996	14.032	-0.212	-0.212	0.000	0.000	0.000	0.000
20	A	201	SER	0	-0.011	0.006	11.501	-0.076	-0.076	0.000	0.000	0.000	0.000
21	A	202	MET	0	-0.013	0.001	12.635	0.059	0.059	0.000	0.000	0.000	0.000
22	A	203	VAL	0	0.009	-0.009	8.173	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	204	SER	0	-0.042	-0.005	11.319	0.002	0.002	0.000	0.000	0.000	0.000
24	A	205	ILE	0	0.069	0.023	6.572	0.002	0.002	0.000	0.000	0.000	0.000
25	A	206	SER	0	0.012	0.003	9.807	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	207	GLY	0	0.021	0.018	11.766	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	208	THR	0	-0.047	-0.013	11.709	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	209	ARG	1	0.910	0.954	12.700	-0.184	-0.184	0.000	0.000	0.000	0.000
29	A	210	ALA	0	0.038	0.014	10.370	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	211	VAL	0	-0.024	-0.019	11.893	-0.042	-0.042	0.000	0.000	0.000	0.000
31	A	212	ILE	0	0.023	0.016	5.817	0.052	0.052	0.000	0.000	0.000	0.000
32	A	213	GLU	-1	-0.804	-0.868	9.876	0.252	0.252	0.000	0.000	0.000	0.000
33	A	214	THR	0	-0.024	-0.035	10.720	0.157	0.157	0.000	0.000	0.000	0.000
34	A	215	ARG	1	0.849	0.907	12.269	-0.417	-0.417	0.000	0.000	0.000	0.000
35	A	216	SER	0	0.079	0.035	14.521	0.018	0.018	0.000	0.000	0.000	0.000
36	A	217	SER	0	-0.004	0.008	17.111	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	218	LYS	1	0.933	0.970	19.226	-0.068	-0.068	0.000	0.000	0.000	0.000
38	A	219	ASN	0	-0.016	-0.018	18.978	0.026	0.026	0.000	0.000	0.000	0.000
39	A	220	ILE	0	-0.013	-0.003	13.894	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	221	MET	0	-0.011	0.016	8.408	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	222	THR	0	-0.070	-0.043	13.267	0.034	0.034	0.000	0.000	0.000	0.000
42	A	223	VAL	0	0.054	0.013	13.015	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	224	ASP	-1	-0.887	-0.953	13.897	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	225	ASP	-1	-0.744	-0.816	13.235	0.008	0.008	0.000	0.000	0.000	0.000
45	A	226	LEU	0	0.031	0.017	8.520	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	227	MET	0	-0.039	-0.008	11.406	-0.067	-0.067	0.000	0.000	0.000	0.000
47	A	228	THR	0	0.003	-0.005	14.077	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	229	LEU	0	0.029	0.033	6.593	0.023	0.023	0.000	0.000	0.000	0.000
49	A	230	PHE	0	0.014	-0.002	8.423	-0.064	-0.064	0.000	0.000	0.000	0.000
50	A	231	ALA	0	-0.036	-0.016	11.240	0.003	0.003	0.000	0.000	0.000	0.000
51	A	232	LEU	0	0.024	0.010	11.953	0.007	0.007	0.000	0.000	0.000	0.000
52	A	233	PHE	0	0.013	0.019	5.764	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	234	THR	0	0.023	0.009	11.550	0.032	0.032	0.000	0.000	0.000	0.000
54	A	235	LEU	0	0.010	-0.003	14.797	0.027	0.027	0.000	0.000	0.000	0.000
55	A	236	THR	0	-0.058	-0.044	12.894	0.038	0.038	0.000	0.000	0.000	0.000
56	A	237	VAL	0	0.019	0.004	13.112	0.011	0.011	0.000	0.000	0.000	0.000
57	A	238	GLN	0	-0.050	-0.026	15.862	0.033	0.033	0.000	0.000	0.000	0.000
58	A	239	TYR	0	-0.038	-0.022	18.753	0.028	0.028	0.000	0.000	0.000	0.000
59	A	240	HIS	0	-0.083	-0.032	16.759	0.034	0.034	0.000	0.000	0.000	0.000
60	A	241	ASP	-1	-0.951	-0.968	20.203	-0.191	-0.191	0.000	0.000	0.000	0.000
61	A	256	ASN	0	0.032	0.031	16.068	0.024	0.024	0.000	0.000	0.000	0.000
62	A	257	LYS	1	0.871	0.916	17.331	0.099	0.099	0.000	0.000	0.000	0.000
63	A	258	THR	0	0.049	0.034	16.317	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	259	PRO	0	-0.047	0.002	18.536	0.004	0.004	0.000	0.000	0.000	0.000
65	A	260	LEU	0	0.041	0.023	15.937	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	261	TYR	0	0.064	0.030	20.661	0.019	0.019	0.000	0.000	0.000	0.000
67	A	262	ILE	0	0.009	0.001	22.109	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	263	THR	0	0.011	0.009	23.419	0.000	0.000	0.000	0.000	0.000	0.000
69	A	264	ASP	-1	-0.808	-0.910	21.942	-0.124	-0.124	0.000	0.000	0.000	0.000
70	A	265	ILE	0	-0.003	0.006	18.226	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	266	LEU	0	-0.035	-0.016	20.595	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	267	SER	0	-0.018	-0.009	23.331	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	268	LEU	0	-0.006	0.012	17.119	0.003	0.003	0.000	0.000	0.000	0.000
74	A	269	ARG	1	0.902	0.951	16.758	0.140	0.140	0.000	0.000	0.000	0.000
75	A	270	GLY	0	-0.001	0.013	20.621	0.010	0.010	0.000	0.000	0.000	0.000
76	A	271	LYS	1	0.777	0.871	21.971	0.104	0.104	0.000	0.000	0.000	0.000
77	A	272	LYS	1	0.974	0.978	25.598	0.058	0.058	0.000	0.000	0.000	0.000
78	A	273	ASP	-1	-0.769	-0.852	28.544	-0.057	-0.057	0.000	0.000	0.000	0.000
79	A	274	SER	0	0.020	0.006	29.235	0.006	0.006	0.000	0.000	0.000	0.000
80	A	275	GLY	0	0.054	0.029	29.442	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	276	PRO	0	0.060	0.012	28.847	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	277	ALA	0	-0.030	0.005	26.078	0.000	0.000	0.000	0.000	0.000	0.000
83	A	278	ARG	1	0.850	0.886	24.591	0.051	0.051	0.000	0.000	0.000	0.000
84	A	279	ASP	-1	-0.847	-0.919	24.314	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	280	SER	0	-0.049	-0.011	22.330	0.002	0.002	0.000	0.000	0.000	0.000
86	A	281	ILE	0	0.007	-0.012	19.446	0.001	0.001	0.000	0.000	0.000	0.000
87	A	282	ARG	1	0.867	0.924	19.315	0.034	0.034	0.000	0.000	0.000	0.000
88	A	283	ASP	-1	-0.854	-0.915	20.149	0.027	0.027	0.000	0.000	0.000	0.000
89	A	284	SER	0	-0.079	-0.066	16.098	0.012	0.012	0.000	0.000	0.000	0.000
90	A	285	ILE	0	-0.013	-0.011	15.262	0.009	0.009	0.000	0.000	0.000	0.000
91	A	286	ASP	-1	-0.856	-0.900	15.657	0.050	0.050	0.000	0.000	0.000	0.000
92	A	287	ARG	1	0.799	0.873	15.309	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	288	ILE	0	-0.060	-0.037	10.220	0.054	0.054	0.000	0.000	0.000	0.000
94	A	289	GLU	-1	-0.863	-0.907	11.731	0.021	0.021	0.000	0.000	0.000	0.000
95	A	290	PHE	0	-0.059	-0.040	14.119	0.022	0.022	0.000	0.000	0.000	0.000
96	A	291	THR	0	-0.020	-0.024	10.325	0.024	0.024	0.000	0.000	0.000	0.000
97	A	292	ASP	-1	-0.863	-0.910	10.887	0.342	0.342	0.000	0.000	0.000	0.000
98	A	293	PHE	0	0.000	-0.018	7.004	0.116	0.116	0.000	0.000	0.000	0.000
99	A	294	GLN	0	-0.014	-0.022	8.943	-0.129	-0.129	0.000	0.000	0.000	0.000
100	A	295	LEU	0	-0.020	0.006	5.728	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	296	HIS	0	0.000	0.005	8.663	-0.111	-0.111	0.000	0.000	0.000	0.000
102	A	297	GLU	-1	-0.799	-0.892	11.200	0.423	0.423	0.000	0.000	0.000	0.000
103	A	298	LEU	0	-0.028	-0.027	13.367	-0.049	-0.049	0.000	0.000	0.000	0.000
104	A	299	THR	0	-0.040	-0.035	16.248	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	300	GLY	0	0.038	0.055	17.261	0.018	0.018	0.000	0.000	0.000	0.000
106	A	301	ARG	1	0.883	0.912	11.805	-0.293	-0.293	0.000	0.000	0.000	0.000
107	A	302	TRP	0	-0.030	-0.006	19.071	0.003	0.003	0.000	0.000	0.000	0.000
108	A	303	LEU	0	-0.066	-0.020	15.440	0.011	0.011	0.000	0.000	0.000	0.000
109	A	304	SER	0	0.028	-0.001	18.779	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	305	GLU	-1	-0.875	-0.936	21.888	0.063	0.063	0.000	0.000	0.000	0.000
111	A	306	ASN	0	-0.053	-0.019	24.991	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	307	MET	0	-0.064	-0.031	20.707	0.008	0.008	0.000	0.000	0.000	0.000
113	A	308	PRO	0	0.031	0.012	21.807	0.011	0.011	0.000	0.000	0.000	0.000
114	A	309	GLU	-1	-0.941	-0.984	21.397	0.116	0.116	0.000	0.000	0.000	0.000
115	A	310	GLY	0	0.015	0.021	20.002	0.000	0.000	0.000	0.000	0.000	0.000
116	A	311	PHE	0	-0.032	-0.027	17.048	0.012	0.012	0.000	0.000	0.000	0.000
117	A	312	LYS	1	0.889	0.947	8.554	-0.465	-0.465	0.000	0.000	0.000	0.000
118	A	313	SER	0	0.002	-0.038	11.670	0.039	0.039	0.000	0.000	0.000	0.000
119	A	314	ASP	-1	-0.902	-0.933	7.428	0.373	0.373	0.000	0.000	0.000	0.000
120	A	315	ARG	1	0.870	0.937	8.763	-0.123	-0.123	0.000	0.000	0.000	0.000
121	A	316	PHE	0	0.003	0.007	4.584	-0.134	0.108	0.000	-0.032	-0.211	0.000
122	A	317	ARG	1	0.877	0.940	7.817	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	318	PHE	0	0.023	0.022	3.485	-0.027	0.202	0.004	-0.042	-0.191	0.000
124	A	319	LEU	0	0.024	0.006	8.164	-0.144	-0.144	0.000	0.000	0.000	0.000
125	A	320	ALA	0	0.003	0.008	11.883	0.068	0.068	0.000	0.000	0.000	0.000
126	A	321	ARG	1	0.898	0.934	13.552	0.078	0.078	0.000	0.000	0.000	0.000
127	A	322	THR	0	0.015	-0.010	16.442	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	323	ILE	0	-0.075	-0.023	18.535	0.017	0.017	0.000	0.000	0.000	0.000
129	A	324	THR	0	0.002	-0.005	21.341	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	325	ALA	0	0.023	0.018	23.762	0.006	0.006	0.000	0.000	0.000	0.000
131	A	326	SER	0	0.026	0.017	27.002	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	327	GLU	-1	-0.972	-0.964	28.926	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	328	GLU	-1	-0.853	-0.924	31.332	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	329	ALA	0	-0.010	-0.003	32.391	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	330	PRO	0	-0.029	-0.030	31.076	0.001	0.001	0.000	0.000	0.000	0.000
136	A	331	VAL	0	-0.007	0.005	31.720	0.001	0.001	0.000	0.000	0.000	0.000
137	A	332	GLU	-1	-0.928	-0.954	31.933	0.019	0.019	0.000	0.000	0.000	0.000
138	A	333	GLY	0	-0.012	0.000	32.304	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	334	SER	0	0.001	-0.016	33.321	0.000	0.000	0.000	0.000	0.000	0.000
140	A	335	ASP	-1	-0.962	-0.986	29.752	0.036	0.036	0.000	0.000	0.000	0.000
141	A	336	GLY	0	0.004	0.015	32.897	0.003	0.003	0.000	0.000	0.000	0.000
142	A	337	GLU	-1	-0.975	-0.972	26.916	0.057	0.057	0.000	0.000	0.000	0.000
143	A	338	ILE	0	-0.042	-0.028	28.777	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	339	ARG	1	0.916	0.949	24.725	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	340	ILE	0	-0.012	-0.004	23.719	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	341	LYS	1	0.854	0.907	26.540	0.021	0.021	0.000	0.000	0.000	0.000
147	A	342	PRO	0	0.015	0.014	22.907	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	343	ASN	0	0.010	-0.030	25.552	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	344	LEU	0	-0.039	-0.008	23.173	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	345	TYR	0	0.061	0.013	18.676	0.010	0.010	0.000	0.000	0.000	0.000
151	A	346	ILE	0	-0.009	-0.004	19.823	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	347	LEU	0	0.023	0.012	13.941	0.017	0.017	0.000	0.000	0.000	0.000
153	A	348	VAL	0	-0.021	-0.016	15.296	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	349	TRP	0	0.039	0.014	8.430	0.006	0.006	0.000	0.000	0.000	0.000
155	A	350	GLU	-1	-0.790	-0.864	7.353	-0.480	-0.480	0.000	0.000	0.000	0.000
156	A	351	PRO	0	0.012	-0.002	9.639	-0.112	-0.112	0.000	0.000	0.000	0.000
157	A	352	SER	0	-0.001	-0.015	7.474	0.018	0.018	0.000	0.000	0.000	0.000
158	A	353	PHE	0	-0.015	-0.025	4.480	-0.259	-0.133	-0.001	-0.014	-0.111	0.000
159	A	354	PHE	0	-0.008	-0.020	6.795	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	355	GLU	-1	-0.896	-0.957	10.333	-0.291	-0.291	0.000	0.000	0.000	0.000
161	A	356	GLU	-1	-0.955	-0.963	5.199	-1.463	-1.357	-0.001	-0.001	-0.103	0.000
162	A	357	LEU	0	-0.069	-0.037	8.590	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	358	LEU	0	0.019	0.023	10.223	0.070	0.070	0.000	0.000	0.000	0.000
164	A	359	THR	0	0.001	0.019	13.407	0.038	0.038	0.000	0.000	0.000	0.000
165	A	360	ARG	1	0.799	0.879	6.781	0.680	0.680	0.000	0.000	0.000	0.000
166	A	361	ASP	-1	-0.794	-0.884	10.908	-0.541	-0.541	0.000	0.000	0.000	0.000
167	A	362	TYR	0	-0.037	-0.038	12.002	0.030	0.030	0.000	0.000	0.000	0.000
168	A	363	PHE	0	-0.087	-0.026	6.154	0.072	0.072	0.000	0.000	0.000	0.000
169	A	364	PHE	0	-0.005	-0.010	5.422	-0.134	-0.134	0.000	0.000	0.000	0.000
170	A	365	LEU	0	0.022	0.028	9.079	0.015	0.015	0.000	0.000	0.000	0.000
171	A	366	PHE	0	-0.036	-0.020	11.459	0.039	0.039	0.000	0.000	0.000	0.000
172	A	367	PRO	0	0.101	0.049	14.821	0.011	0.011	0.000	0.000	0.000	0.000
173	A	368	PRO	0	0.077	0.038	18.362	0.006	0.006	0.000	0.000	0.000	0.000
174	A	369	GLU	-1	-0.922	-0.946	19.307	-0.126	-0.126	0.000	0.000	0.000	0.000
175	A	370	ILE	0	0.021	0.002	17.792	0.021	0.021	0.000	0.000	0.000	0.000
176	A	371	LEU	0	-0.017	0.001	14.453	0.011	0.011	0.000	0.000	0.000	0.000
177	A	372	LYS	1	0.827	0.921	18.169	0.171	0.171	0.000	0.000	0.000	0.000
178	A	373	GLN	0	-0.012	0.012	20.901	0.031	0.031	0.000	0.000	0.000	0.000
179	A	374	HIS	0	0.017	0.005	21.607	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	375	THR	0	0.045	0.009	18.853	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	376	LEU	0	-0.027	-0.014	19.112	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	377	VAL	0	0.029	0.020	20.881	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	378	PHE	0	0.032	0.022	12.162	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	379	GLN	0	0.005	0.000	15.925	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	380	LEU	0	0.017	0.019	16.977	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	381	TYR	0	0.049	0.020	15.840	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	382	SER	0	0.028	-0.005	12.650	-0.042	-0.042	0.000	0.000	0.000	0.000
188	A	383	TYR	0	-0.079	-0.033	13.798	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	384	PHE	0	0.004	-0.013	15.952	0.012	0.012	0.000	0.000	0.000	0.000
190	A	385	ARG	1	0.846	0.945	13.098	0.377	0.377	0.000	0.000	0.000	0.000
191	A	386	SER	0	-0.070	-0.035	11.180	0.018	0.018	0.000	0.000	0.000	0.000
192	A	387	ARG	1	0.876	0.939	12.454	0.081	0.081	0.000	0.000	0.000	0.000
193	A	388	MET	0	0.026	0.010	15.527	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	389	SER	0	0.016	0.019	15.317	0.005	0.005	0.000	0.000	0.000	0.000
195	A	390	ARG	1	1.010	0.994	16.693	0.090	0.090	0.000	0.000	0.000	0.000
196	A	391	ARG	1	0.802	0.891	19.971	0.055	0.055	0.000	0.000	0.000	0.000
197	A	392	HIS	0	-0.003	0.007	22.639	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	393	THR	0	0.033	0.017	25.566	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	394	ASP	-1	-0.810	-0.900	23.860	-0.040	-0.040	0.000	0.000	0.000	0.000
200	A	395	VAL	0	-0.022	0.004	26.846	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	396	MET	0	-0.023	0.003	21.902	0.003	0.003	0.000	0.000	0.000	0.000
202	A	397	MET	0	0.020	0.015	27.639	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	398	LEU	0	0.044	0.014	26.895	0.000	0.000	0.000	0.000	0.000	0.000
204	A	399	SER	0	0.022	0.016	27.332	0.003	0.003	0.000	0.000	0.000	0.000
205	A	400	GLU	-1	-0.869	-0.937	24.987	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	401	LEU	0	-0.010	-0.015	22.215	0.002	0.002	0.000	0.000	0.000	0.000
207	A	402	ASN	0	-0.022	-0.009	22.804	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	403	GLN	0	-0.023	-0.028	23.570	0.011	0.011	0.000	0.000	0.000	0.000
209	A	404	LYS	1	0.872	0.938	19.388	0.009	0.009	0.000	0.000	0.000	0.000
210	A	405	LEU	0	-0.035	0.013	18.283	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	406	ALA	0	-0.037	-0.030	19.189	0.005	0.005	0.000	0.000	0.000	0.000
212	A	407	ARG	1	1.007	1.009	18.408	-0.085	-0.085	0.000	0.000	0.000	0.000
213	A	408	ASN	0	-0.062	-0.028	22.612	0.002	0.002	0.000	0.000	0.000	0.000
214	A	409	ILE	0	-0.033	-0.015	23.032	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	410	GLU	-1	-0.896	-0.937	26.459	0.009	0.009	0.000	0.000	0.000	0.000
216	A	411	TRP	0	0.090	0.046	29.704	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	412	ARG	1	0.961	0.977	31.291	0.002	0.002	0.000	0.000	0.000	0.000
218	A	413	ARG	1	0.981	0.972	29.069	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	414	PHE	0	0.029	0.023	23.420	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	415	SER	0	0.043	0.019	28.385	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	416	MET	0	-0.032	-0.028	31.211	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	417	ASP	-1	-0.846	-0.908	27.286	-0.034	-0.034	0.000	0.000	0.000	0.000
223	A	418	LEU	0	-0.007	0.002	24.200	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	419	ILE	0	0.052	0.021	27.459	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	420	ARG	1	0.748	0.876	28.887	0.041	0.041	0.000	0.000	0.000	0.000
226	A	421	GLU	-1	-0.840	-0.918	26.532	-0.067	-0.067	0.000	0.000	0.000	0.000
227	A	422	LEU	0	-0.017	-0.008	24.912	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	423	ARG	1	0.842	0.897	28.537	0.036	0.036	0.000	0.000	0.000	0.000
229	A	424	ARG	1	0.808	0.907	26.486	0.081	0.081	0.000	0.000	0.000	0.000
230	A	425	LEU	0	-0.104	-0.048	26.120	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	426	SER	0	0.000	-0.009	29.784	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	427	GLU	-1	-0.821	-0.882	32.533	-0.061	-0.061	0.000	0.000	0.000	0.000
233	A	428	GLY	0	0.014	-0.004	35.809	0.002	0.002	0.000	0.000	0.000	0.000
234	A	429	LYS	1	0.789	0.873	36.779	0.058	0.058	0.000	0.000	0.000	0.000
235	A	430	GLY	0	-0.011	0.009	38.664	0.002	0.002	0.000	0.000	0.000	0.000
236	A	431	SER	0	-0.018	-0.020	39.623	0.001	0.001	0.000	0.000	0.000	0.000
237	A	432	GLU	-1	-0.816	-0.886	38.457	-0.032	-0.032	0.000	0.000	0.000	0.000
238	A	433	ASP	-1	-0.870	-0.894	38.020	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	434	LEU	0	-0.055	-0.043	36.574	0.000	0.000	0.000	0.000	0.000	0.000
240	A	435	PHE	0	0.019	0.024	30.888	0.000	0.000	0.000	0.000	0.000	0.000
241	A	436	VAL	0	0.023	0.009	32.134	0.000	0.000	0.000	0.000	0.000	0.000
242	A	437	VAL	0	0.022	0.012	26.942	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	438	ASN	0	-0.022	0.003	26.374	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	439	LEU	0	0.034	0.003	21.629	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	440	TRP	0	-0.040	-0.048	21.187	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	441	GLY	0	0.050	0.010	21.351	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	442	TYR	0	-0.077	-0.041	17.263	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	443	HIS	0	-0.006	-0.022	23.461	0.009	0.009	0.000	0.000	0.000	0.000
249	A	444	LEU	0	-0.002	-0.001	24.277	0.005	0.005	0.000	0.000	0.000	0.000
250	A	445	THR	0	-0.043	-0.034	28.276	0.004	0.004	0.000	0.000	0.000	0.000
251	A	446	VAL	0	0.006	0.011	29.996	0.002	0.002	0.000	0.000	0.000	0.000
252	A	447	LYS	1	0.933	0.962	32.661	0.034	0.034	0.000	0.000	0.000	0.000
253	A	448	SER	0	0.028	-0.010	35.357	0.000	0.000	0.000	0.000	0.000	0.000
254	A	449	ILE	0	-0.048	-0.031	34.504	0.001	0.001	0.000	0.000	0.000	0.000
255	A	450	GLU	-1	-0.909	-0.950	38.596	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	451	GLU	-1	-0.865	-0.907	41.389	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	452	LYS	1	0.887	0.919	42.878	0.010	0.010	0.000	0.000	0.000	0.000
258	A	453	GLY	0	-0.025	-0.013	43.504	0.001	0.001	0.000	0.000	0.000	0.000
259	A	454	LYS	1	0.839	0.911	40.249	0.002	0.002	0.000	0.000	0.000	0.000
260	A	455	VAL	0	0.055	0.043	36.849	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	456	VAL	0	-0.030	-0.030	32.203	0.002	0.002	0.000	0.000	0.000	0.000
262	A	457	ASP	-1	-0.850	-0.928	31.410	-0.028	-0.028	0.000	0.000	0.000	0.000
263	A	458	TYR	0	-0.007	-0.006	31.418	0.000	0.000	0.000	0.000	0.000	0.000
264	A	459	GLN	0	-0.018	-0.026	24.462	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	460	VAL	0	-0.060	-0.022	28.693	0.001	0.001	0.000	0.000	0.000	0.000
266	A	461	ASP	-1	-0.792	-0.905	24.467	-0.077	-0.077	0.000	0.000	0.000	0.000
267	A	462	ILE	0	-0.020	-0.037	26.353	0.007	0.007	0.000	0.000	0.000	0.000
268	A	463	LYS	1	0.803	0.898	18.068	0.168	0.168	0.000	0.000	0.000	0.000
269	A	464	CYS	0	-0.032	-0.009	23.279	0.008	0.008	0.000	0.000	0.000	0.000
270	A	465	ASP	-1	-0.827	-0.916	20.630	-0.151	-0.151	0.000	0.000	0.000	0.000
271	A	466	VAL	0	-0.006	0.001	21.317	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	467	GLU	-1	-0.731	-0.863	23.133	-0.119	-0.119	0.000	0.000	0.000	0.000
273	A	468	GLU	-1	-0.830	-0.893	16.860	-0.260	-0.260	0.000	0.000	0.000	0.000
274	A	469	VAL	0	-0.048	-0.018	16.971	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	470	LEU	0	-0.018	-0.008	18.951	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	471	ARG	1	0.791	0.901	21.368	0.144	0.144	0.000	0.000	0.000	0.000
277	A	472	TYR	0	-0.011	-0.018	15.248	-0.007	-0.007	0.000	0.000	0.000	0.000

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