FMO DATABASE

FMODB ID: V5RK1

Calculation Name: 2ZIX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZIX

Chain ID: A

ChEMBL ID:

UniProt ID: Q96AY2

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	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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3381150.56922
FMO2-HF: Nuclear repulsion	3272496.323291
FMO2-HF: Total energy	-108654.245929
FMO2-MP2: Total energy	-108972.214584

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:259:PRO)

Summations of interaction energy for fragment #1(A:259:PRO)

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.
-3.06	0.936	1.734	-2.231	-3.499	-0.015

Interaction energy analysis for fragmet #1(A:259:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.020

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	261	GLU	-1	-0.745	-0.873	2.734	-2.938	0.636	1.737	-2.174	-3.137	-0.015
4	A	262	LEU	0	-0.039	0.000	5.434	0.480	0.480	0.000	0.000	0.000	0.000
5	A	263	ARG	1	0.884	0.920	7.307	0.709	0.709	0.000	0.000	0.000	0.000
6	A	264	PRO	0	-0.022	0.003	7.127	0.076	0.076	0.000	0.000	0.000	0.000
7	A	265	GLY	0	0.083	0.040	9.404	0.076	0.076	0.000	0.000	0.000	0.000
8	A	266	GLU	-1	-0.816	-0.890	12.721	-0.621	-0.621	0.000	0.000	0.000	0.000
9	A	267	TYR	0	-0.029	-0.025	11.199	0.056	0.056	0.000	0.000	0.000	0.000
10	A	268	ARG	1	0.799	0.884	12.978	0.603	0.603	0.000	0.000	0.000	0.000
11	A	269	VAL	0	-0.025	-0.012	16.817	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	270	LEU	0	-0.024	0.000	18.165	0.019	0.019	0.000	0.000	0.000	0.000
13	A	271	LEU	0	-0.015	-0.007	20.208	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	272	CYS	0	-0.091	-0.029	22.710	0.004	0.004	0.000	0.000	0.000	0.000
15	A	273	VAL	0	0.012	0.010	24.366	0.009	0.009	0.000	0.000	0.000	0.000
16	A	274	ASP	-1	-0.668	-0.831	26.853	-0.095	-0.095	0.000	0.000	0.000	0.000
17	A	275	ILE	0	-0.040	-0.030	28.610	0.000	0.000	0.000	0.000	0.000	0.000
18	A	276	GLY	0	-0.099	-0.056	31.343	0.004	0.004	0.000	0.000	0.000	0.000
19	A	277	GLH	0	0.017	0.010	31.906	0.007	0.007	0.000	0.000	0.000	0.000
20	A	278	THR	0	0.020	-0.006	32.156	0.001	0.001	0.000	0.000	0.000	0.000
21	A	279	ARG	1	0.917	0.956	33.616	0.102	0.102	0.000	0.000	0.000	0.000
22	A	280	GLY	0	0.021	0.028	36.310	0.000	0.000	0.000	0.000	0.000	0.000
23	A	281	GLY	0	0.017	0.010	39.148	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	282	GLY	0	-0.001	-0.021	42.432	0.002	0.002	0.000	0.000	0.000	0.000
25	A	283	HIS	0	0.004	0.000	44.465	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	284	ARG	1	0.882	0.980	38.793	0.057	0.057	0.000	0.000	0.000	0.000
27	A	285	PRO	0	0.001	-0.005	38.013	0.001	0.001	0.000	0.000	0.000	0.000
28	A	286	GLU	-1	-0.806	-0.923	39.258	-0.057	-0.057	0.000	0.000	0.000	0.000
29	A	287	LEU	0	0.019	0.006	34.072	0.000	0.000	0.000	0.000	0.000	0.000
30	A	288	LEU	0	-0.003	0.012	34.676	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	289	ARG	1	1.013	0.981	35.154	0.059	0.059	0.000	0.000	0.000	0.000
32	A	290	GLU	-1	-0.849	-0.897	36.485	-0.068	-0.068	0.000	0.000	0.000	0.000
33	A	291	LEU	0	0.031	0.010	30.898	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	292	GLN	0	-0.006	0.001	33.221	0.003	0.003	0.000	0.000	0.000	0.000
35	A	293	ARG	1	0.810	0.889	34.520	0.066	0.066	0.000	0.000	0.000	0.000
36	A	294	LEU	0	-0.018	-0.004	32.892	0.004	0.004	0.000	0.000	0.000	0.000
37	A	295	HIS	0	-0.001	0.007	31.159	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	296	VAL	0	0.046	0.013	27.446	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	297	THR	0	0.035	0.027	25.400	0.007	0.007	0.000	0.000	0.000	0.000
40	A	298	HIS	0	-0.059	-0.032	26.731	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	299	THR	0	0.009	0.004	23.373	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	300	VAL	0	0.025	0.013	26.799	0.004	0.004	0.000	0.000	0.000	0.000
43	A	301	ARG	1	0.927	0.949	20.702	0.250	0.250	0.000	0.000	0.000	0.000
44	A	302	LYS	1	0.904	0.961	26.767	0.083	0.083	0.000	0.000	0.000	0.000
45	A	303	LEU	0	0.033	0.017	20.833	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	304	HIS	0	-0.032	-0.028	23.736	0.009	0.009	0.000	0.000	0.000	0.000
47	A	305	VAL	0	-0.035	-0.037	21.596	0.010	0.010	0.000	0.000	0.000	0.000
48	A	306	GLY	0	0.075	0.053	25.010	0.009	0.009	0.000	0.000	0.000	0.000
49	A	307	ASP	-1	-0.790	-0.857	26.079	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	308	PHE	0	-0.001	-0.010	25.199	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	309	VAL	0	0.000	0.000	19.020	0.008	0.008	0.000	0.000	0.000	0.000
52	A	310	TRP	0	0.020	0.004	17.478	0.004	0.004	0.000	0.000	0.000	0.000
53	A	311	VAL	0	-0.040	-0.020	17.215	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	312	ALA	0	0.030	0.013	14.727	0.025	0.025	0.000	0.000	0.000	0.000
55	A	313	GLN	0	0.012	-0.015	16.411	0.041	0.041	0.000	0.000	0.000	0.000
56	A	314	GLU	-1	-0.818	-0.883	12.186	-0.721	-0.721	0.000	0.000	0.000	0.000
57	A	315	THR	0	-0.033	-0.023	15.239	0.055	0.055	0.000	0.000	0.000	0.000
58	A	316	ASN	0	-0.019	0.018	16.631	0.021	0.021	0.000	0.000	0.000	0.000
59	A	317	PRO	0	0.093	0.017	15.492	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	318	ARG	1	0.918	0.954	14.567	0.467	0.467	0.000	0.000	0.000	0.000
61	A	319	ASH	0	0.034	0.019	19.669	0.006	0.006	0.000	0.000	0.000	0.000
62	A	320	PRO	0	0.016	0.018	20.781	0.004	0.004	0.000	0.000	0.000	0.000
63	A	321	ALA	0	0.029	-0.007	16.226	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	322	ASN	0	-0.068	-0.023	16.682	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	323	PRO	0	0.010	0.014	12.309	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	324	GLY	0	0.008	0.003	10.487	0.048	0.048	0.000	0.000	0.000	0.000
67	A	325	GLU	-1	-0.805	-0.917	11.479	-0.326	-0.326	0.000	0.000	0.000	0.000
68	A	326	LEU	0	-0.031	-0.028	7.358	-0.106	-0.106	0.000	0.000	0.000	0.000
69	A	327	VAL	0	-0.050	-0.010	11.490	0.101	0.101	0.000	0.000	0.000	0.000
70	A	328	LEU	0	0.019	0.015	13.375	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	329	ASP	-1	-0.775	-0.886	13.241	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	330	HIS	1	0.744	0.851	15.807	0.076	0.076	0.000	0.000	0.000	0.000
73	A	331	ILE	0	0.030	0.014	19.568	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	332	VAL	0	-0.014	-0.020	22.442	0.011	0.011	0.000	0.000	0.000	0.000
75	A	333	GLU	-1	-0.898	-0.909	26.067	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	334	ARG	1	0.914	0.935	28.814	0.067	0.067	0.000	0.000	0.000	0.000
77	A	335	LYS	1	0.870	0.931	31.349	0.045	0.045	0.000	0.000	0.000	0.000
78	A	336	ARG	1	0.747	0.868	35.181	0.047	0.047	0.000	0.000	0.000	0.000
79	A	337	LEU	0	-0.010	-0.005	38.919	0.001	0.001	0.000	0.000	0.000	0.000
80	A	338	ASP	-1	-0.767	-0.866	40.993	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	339	ASP	-1	-0.873	-0.930	38.091	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	340	LEU	0	-0.029	-0.010	34.986	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	341	CYS	0	0.040	0.029	38.316	0.004	0.004	0.000	0.000	0.000	0.000
84	A	342	SER	0	0.021	-0.007	40.744	0.002	0.002	0.000	0.000	0.000	0.000
85	A	343	SER	0	-0.096	-0.053	36.257	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	344	ILE	0	-0.055	-0.031	38.096	0.003	0.003	0.000	0.000	0.000	0.000
87	A	345	ILE	0	-0.017	0.007	40.550	0.002	0.002	0.000	0.000	0.000	0.000
88	A	346	ASP	-1	-0.820	-0.910	40.558	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	347	GLY	0	0.017	0.001	40.634	0.003	0.003	0.000	0.000	0.000	0.000
90	A	348	ARG	1	0.843	0.921	33.433	0.025	0.025	0.000	0.000	0.000	0.000
91	A	349	PHE	0	0.048	0.034	34.589	0.002	0.002	0.000	0.000	0.000	0.000
92	A	350	ARG	1	0.979	0.980	33.999	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	351	GLU	-1	-0.814	-0.859	31.912	0.009	0.009	0.000	0.000	0.000	0.000
94	A	352	GLN	0	0.047	0.031	29.772	0.000	0.000	0.000	0.000	0.000	0.000
95	A	353	LYS	1	0.856	0.925	29.179	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	354	PHE	0	-0.065	-0.040	26.077	0.005	0.005	0.000	0.000	0.000	0.000
97	A	355	ARG	1	0.766	0.863	26.313	0.003	0.003	0.000	0.000	0.000	0.000
98	A	356	LEU	0	-0.018	-0.002	19.707	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	357	LYN	0	0.010	0.026	23.035	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	358	ARG	1	0.946	0.953	18.969	-0.143	-0.143	0.000	0.000	0.000	0.000
101	A	359	CYS	0	-0.066	-0.028	18.588	0.006	0.006	0.000	0.000	0.000	0.000
102	A	360	GLY	0	0.090	0.029	15.932	0.033	0.033	0.000	0.000	0.000	0.000
103	A	361	LEU	0	-0.025	0.010	16.547	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	362	GLU	-1	-0.813	-0.896	17.305	0.043	0.043	0.000	0.000	0.000	0.000
105	A	363	ARG	1	0.885	0.958	19.347	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	364	ARG	1	0.842	0.896	21.495	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	365	VAL	0	-0.005	0.001	24.696	0.003	0.003	0.000	0.000	0.000	0.000
108	A	366	TYR	0	-0.053	-0.047	27.775	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	367	LEU	0	-0.071	-0.027	30.248	0.000	0.000	0.000	0.000	0.000	0.000
110	A	368	VAL	0	0.024	0.019	33.752	0.000	0.000	0.000	0.000	0.000	0.000
111	A	369	GLU	-1	-0.829	-0.896	36.833	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	370	GLU	-1	-0.834	-0.943	38.760	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	371	HIS	1	0.782	0.880	39.546	0.030	0.030	0.000	0.000	0.000	0.000
114	A	372	GLY	0	0.055	0.027	44.353	0.002	0.002	0.000	0.000	0.000	0.000
115	A	373	SER	0	0.022	0.012	48.152	0.000	0.000	0.000	0.000	0.000	0.000
116	A	374	VAL	0	-0.006	-0.008	50.643	0.002	0.002	0.000	0.000	0.000	0.000
117	A	375	HIS	0	-0.064	-0.046	46.979	0.001	0.001	0.000	0.000	0.000	0.000
118	A	376	ASN	0	-0.055	-0.030	44.871	0.001	0.001	0.000	0.000	0.000	0.000
119	A	377	LEU	0	-0.023	-0.003	47.636	0.001	0.001	0.000	0.000	0.000	0.000
120	A	378	SER	0	0.011	-0.004	48.845	0.000	0.000	0.000	0.000	0.000	0.000
121	A	379	LEU	0	0.007	0.011	44.575	0.001	0.001	0.000	0.000	0.000	0.000
122	A	380	PRO	0	0.012	-0.003	47.661	0.000	0.000	0.000	0.000	0.000	0.000
123	A	381	GLU	-1	-0.850	-0.927	46.332	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	382	SER	0	0.013	0.010	46.022	0.000	0.000	0.000	0.000	0.000	0.000
125	A	383	THR	0	-0.001	-0.006	45.583	0.001	0.001	0.000	0.000	0.000	0.000
126	A	384	LEU	0	0.016	0.024	41.674	0.001	0.001	0.000	0.000	0.000	0.000
127	A	385	LEU	0	0.020	0.001	41.522	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	386	GLN	0	0.012	0.002	40.928	0.000	0.000	0.000	0.000	0.000	0.000
129	A	387	ALA	0	-0.025	0.009	39.359	0.002	0.002	0.000	0.000	0.000	0.000
130	A	388	VAL	0	-0.002	0.006	36.667	0.001	0.001	0.000	0.000	0.000	0.000
131	A	389	THR	0	-0.026	-0.012	36.020	0.002	0.002	0.000	0.000	0.000	0.000
132	A	390	ASN	0	-0.044	-0.043	35.989	0.005	0.005	0.000	0.000	0.000	0.000
133	A	391	THR	0	0.001	-0.010	30.855	0.004	0.004	0.000	0.000	0.000	0.000
134	A	392	GLN	0	-0.036	-0.024	30.974	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	393	VAL	0	-0.029	0.002	32.153	0.003	0.003	0.000	0.000	0.000	0.000
136	A	394	ILE	0	0.011	0.006	29.473	0.005	0.005	0.000	0.000	0.000	0.000
137	A	395	ASP	-1	-0.846	-0.909	28.526	0.027	0.027	0.000	0.000	0.000	0.000
138	A	396	GLY	0	-0.008	0.004	26.624	0.000	0.000	0.000	0.000	0.000	0.000
139	A	397	PHE	0	-0.016	-0.023	26.342	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	398	PHE	0	-0.023	-0.009	28.627	0.002	0.002	0.000	0.000	0.000	0.000
141	A	399	VAL	0	0.075	0.030	31.174	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	400	LYS	1	0.857	0.907	34.143	0.035	0.035	0.000	0.000	0.000	0.000
143	A	401	ARG	1	0.937	0.977	36.022	0.018	0.018	0.000	0.000	0.000	0.000
144	A	402	THR	0	0.025	0.017	34.468	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	403	ALA	0	-0.032	-0.028	37.860	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	404	ASP	-1	-0.785	-0.878	40.854	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	405	ILE	0	0.075	0.021	38.587	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	406	LYS	1	0.988	1.019	37.410	0.049	0.049	0.000	0.000	0.000	0.000
149	A	407	GLU	-1	-0.824	-0.918	36.252	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	408	SER	0	-0.115	-0.071	35.053	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	409	ALA	0	0.043	0.012	32.860	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	410	ALA	0	0.005	0.014	32.559	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	411	TYR	0	0.018	-0.016	28.606	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	412	LEU	0	0.033	0.028	28.200	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	413	ALA	0	-0.003	0.020	27.709	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	414	LEU	0	-0.003	-0.007	26.474	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	415	LEU	0	-0.022	-0.008	23.207	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	416	THR	0	-0.043	-0.062	23.164	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	417	ARG	1	0.912	0.955	23.399	0.115	0.115	0.000	0.000	0.000	0.000
160	A	418	GLY	0	-0.025	0.015	24.040	0.000	0.000	0.000	0.000	0.000	0.000
161	A	419	LEU	0	0.004	0.000	23.010	0.004	0.004	0.000	0.000	0.000	0.000
162	A	420	GLN	0	-0.013	-0.010	19.165	0.015	0.015	0.000	0.000	0.000	0.000
163	A	421	ARG	0	-0.013	-0.013	18.570	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	422	LEU	0	-0.041	-0.007	20.035	0.014	0.014	0.000	0.000	0.000	0.000
165	A	423	TYR	0	-0.038	-0.019	12.528	0.015	0.015	0.000	0.000	0.000	0.000
166	A	424	GLN	0	-0.024	-0.005	15.902	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	425	GLY	0	0.037	0.018	15.194	0.023	0.023	0.000	0.000	0.000	0.000
168	A	426	HIS	0	-0.032	-0.015	11.652	0.013	0.013	0.000	0.000	0.000	0.000
169	A	427	THR	0	-0.048	-0.031	6.477	0.010	0.010	0.000	0.000	0.000	0.000
170	A	428	LEU	0	0.063	0.044	8.120	-0.119	-0.119	0.000	0.000	0.000	0.000
171	A	429	ARG	1	0.836	0.883	4.028	-0.348	-0.147	-0.001	-0.022	-0.178	0.000
172	A	430	SER	0	0.022	0.007	4.616	-0.093	-0.039	-0.001	-0.004	-0.049	0.000
173	A	431	ARG	1	0.941	0.973	4.159	-1.333	-1.166	-0.001	-0.031	-0.135	0.000
174	A	432	PRO	0	0.043	0.051	6.077	0.189	0.189	0.000	0.000	0.000	0.000
175	A	449	PRO	0	-0.023	-0.033	17.155	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	450	LEU	0	0.002	0.010	12.910	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	451	CYS	0	-0.004	0.019	9.248	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	452	SER	0	-0.056	-0.029	9.444	0.095	0.095	0.000	0.000	0.000	0.000
179	A	453	LEU	0	-0.057	-0.023	9.377	0.081	0.081	0.000	0.000	0.000	0.000
180	A	454	LEU	0	0.041	0.022	8.638	0.192	0.192	0.000	0.000	0.000	0.000
181	A	455	THR	0	0.009	0.013	7.631	-0.351	-0.351	0.000	0.000	0.000	0.000
182	A	456	PHE	0	0.061	0.027	9.840	0.156	0.156	0.000	0.000	0.000	0.000
183	A	457	SER	0	0.026	0.001	11.751	0.072	0.072	0.000	0.000	0.000	0.000
184	A	458	ASP	-1	-0.851	-0.910	13.207	0.101	0.101	0.000	0.000	0.000	0.000
185	A	459	PHE	0	0.042	0.018	13.669	0.048	0.048	0.000	0.000	0.000	0.000
186	A	460	ASN	0	0.033	-0.002	18.042	0.002	0.002	0.000	0.000	0.000	0.000
187	A	461	ALA	0	-0.019	-0.006	18.347	0.016	0.016	0.000	0.000	0.000	0.000
188	A	462	GLY	0	0.056	0.032	16.902	0.022	0.022	0.000	0.000	0.000	0.000
189	A	463	ALA	0	0.049	0.037	17.932	0.035	0.035	0.000	0.000	0.000	0.000
190	A	464	ILE	0	0.001	-0.007	20.816	0.013	0.013	0.000	0.000	0.000	0.000
191	A	465	LYS	1	0.787	0.870	16.157	-0.080	-0.080	0.000	0.000	0.000	0.000
192	A	466	ASN	0	-0.059	-0.026	22.517	0.017	0.017	0.000	0.000	0.000	0.000
193	A	467	LYS	1	0.843	0.936	24.150	0.053	0.053	0.000	0.000	0.000	0.000
194	A	468	ALA	0	0.017	0.011	26.002	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	469	GLN	0	-0.015	-0.006	28.550	0.010	0.010	0.000	0.000	0.000	0.000
196	A	470	SER	0	-0.001	-0.003	31.243	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	471	VAL	0	0.028	-0.006	33.267	0.000	0.000	0.000	0.000	0.000	0.000
198	A	472	ARG	1	0.865	0.930	28.757	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	473	GLU	-1	-0.768	-0.873	31.628	0.045	0.045	0.000	0.000	0.000	0.000
200	A	474	VAL	0	-0.013	-0.012	35.138	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	475	PHE	0	0.046	0.015	37.479	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	476	ALA	0	0.049	0.028	39.537	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	477	ARG	1	0.826	0.890	34.252	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	478	GLN	0	0.048	0.018	40.503	0.000	0.000	0.000	0.000	0.000	0.000
205	A	479	LEU	0	0.004	0.019	43.549	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	480	MET	0	-0.024	-0.024	39.869	0.001	0.001	0.000	0.000	0.000	0.000
207	A	481	GLN	0	-0.039	0.010	43.741	0.000	0.000	0.000	0.000	0.000	0.000
208	A	482	VAL	0	0.055	0.009	46.894	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	483	ARG	1	0.951	0.977	49.771	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	484	GLY	0	0.013	0.004	50.703	0.000	0.000	0.000	0.000	0.000	0.000
211	A	485	VAL	0	-0.022	0.013	47.076	0.002	0.002	0.000	0.000	0.000	0.000
212	A	486	SER	0	0.022	0.006	45.886	0.001	0.001	0.000	0.000	0.000	0.000
213	A	487	GLY	0	0.111	0.040	42.034	0.000	0.000	0.000	0.000	0.000	0.000
214	A	488	GLU	-1	-0.880	-0.920	42.949	0.035	0.035	0.000	0.000	0.000	0.000
215	A	489	LYS	1	0.852	0.904	44.379	-0.027	-0.027	0.000	0.000	0.000	0.000
216	A	490	ALA	0	0.066	0.031	44.398	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	491	ALA	0	-0.034	-0.015	41.829	0.000	0.000	0.000	0.000	0.000	0.000
218	A	492	ALA	0	-0.018	0.003	41.201	0.001	0.001	0.000	0.000	0.000	0.000
219	A	493	LEU	0	0.003	-0.009	44.235	0.000	0.000	0.000	0.000	0.000	0.000
220	A	494	VAL	0	-0.008	-0.005	40.303	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	495	ASP	-1	-0.932	-0.945	41.455	0.046	0.046	0.000	0.000	0.000	0.000
222	A	496	ARG	1	0.971	0.988	42.544	-0.031	-0.031	0.000	0.000	0.000	0.000
223	A	497	TYR	0	-0.028	-0.018	44.953	0.000	0.000	0.000	0.000	0.000	0.000
224	A	498	SER	0	0.020	0.012	40.089	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	499	THR	0	-0.045	-0.044	40.583	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	500	PRO	0	0.033	0.029	42.540	0.000	0.000	0.000	0.000	0.000	0.000
227	A	501	ALA	0	0.025	0.013	44.940	0.000	0.000	0.000	0.000	0.000	0.000
228	A	502	SER	0	0.031	0.014	44.478	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	503	LEU	0	-0.041	-0.029	46.967	0.000	0.000	0.000	0.000	0.000	0.000
230	A	504	LEU	0	-0.006	0.005	48.834	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	505	ALA	0	0.070	0.041	50.304	0.000	0.000	0.000	0.000	0.000	0.000
232	A	506	ALA	0	-0.073	-0.035	51.148	0.000	0.000	0.000	0.000	0.000	0.000
233	A	507	TYR	0	-0.043	-0.045	52.699	0.001	0.001	0.000	0.000	0.000	0.000
234	A	508	ASP	-1	-0.879	-0.930	54.823	0.012	0.012	0.000	0.000	0.000	0.000
235	A	509	ALA	0	0.015	0.030	56.362	0.000	0.000	0.000	0.000	0.000	0.000
236	A	510	CYS	0	-0.093	-0.065	58.138	0.001	0.001	0.000	0.000	0.000	0.000
237	A	511	ALA	0	0.021	0.031	61.342	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	512	THR	0	-0.020	-0.005	64.753	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	513	PRO	0	0.008	-0.013	62.982	0.001	0.001	0.000	0.000	0.000	0.000
240	A	514	LYS	1	0.846	0.926	63.011	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	515	GLU	-1	-0.827	-0.919	62.448	0.014	0.014	0.000	0.000	0.000	0.000
242	A	516	GLN	0	0.013	0.015	57.414	0.001	0.001	0.000	0.000	0.000	0.000
243	A	517	GLU	-1	-0.859	-0.946	58.656	0.010	0.010	0.000	0.000	0.000	0.000
244	A	518	THR	0	-0.014	-0.015	59.798	0.000	0.000	0.000	0.000	0.000	0.000
245	A	519	LEU	0	-0.009	0.025	54.227	0.001	0.001	0.000	0.000	0.000	0.000
246	A	520	LEU	0	-0.001	-0.006	51.186	0.001	0.001	0.000	0.000	0.000	0.000
247	A	521	SER	0	-0.072	-0.032	54.377	0.001	0.001	0.000	0.000	0.000	0.000
248	A	522	THR	0	0.004	-0.020	54.811	0.001	0.001	0.000	0.000	0.000	0.000
249	A	523	ILE	0	0.042	0.020	48.975	0.000	0.000	0.000	0.000	0.000	0.000
250	A	524	LYN	0	-0.012	-0.004	50.884	0.002	0.002	0.000	0.000	0.000	0.000
251	A	525	CYS	0	-0.006	0.017	47.219	0.001	0.001	0.000	0.000	0.000	0.000
252	A	526	GLY	0	0.110	0.068	44.078	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	527	ARG	1	0.962	0.966	41.736	-0.051	-0.051	0.000	0.000	0.000	0.000
254	A	528	LEU	0	-0.028	-0.017	44.419	0.001	0.001	0.000	0.000	0.000	0.000
255	A	529	GLN	0	-0.055	-0.007	47.321	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	530	ARG	1	0.771	0.850	47.019	-0.035	-0.035	0.000	0.000	0.000	0.000
257	A	531	ASN	0	0.010	-0.005	51.803	0.000	0.000	0.000	0.000	0.000	0.000
258	A	532	LEU	0	-0.001	0.024	50.587	0.001	0.001	0.000	0.000	0.000	0.000
259	A	533	GLY	0	0.047	0.021	53.587	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	534	PRO	0	0.061	0.024	55.947	0.000	0.000	0.000	0.000	0.000	0.000
261	A	535	ALA	0	0.008	-0.003	58.823	0.000	0.000	0.000	0.000	0.000	0.000
262	A	536	LEU	0	0.001	0.019	51.211	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	537	SER	0	0.015	-0.009	55.119	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	538	ARG	1	0.965	0.995	56.120	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	539	THR	0	-0.052	-0.041	56.176	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	540	LEU	0	-0.035	-0.010	50.485	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	541	SER	0	0.076	0.003	54.497	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	542	GLN	0	-0.003	0.003	56.626	0.000	0.000	0.000	0.000	0.000	0.000
269	A	543	LEU	0	-0.037	-0.003	51.263	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	544	TYR	0	-0.043	-0.017	47.955	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	545	CYS	0	0.003	0.006	54.557	0.000	0.000	0.000	0.000	0.000	0.000
272	A	546	SER	0	-0.039	-0.020	57.554	0.000	0.000	0.000	0.000	0.000	0.000
273	A	547	TYR	0	0.004	0.012	58.225	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	548	GLY	0	-0.017	-0.017	59.657	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	549	PRO	0	-0.038	-0.026	59.073	0.000	0.000	0.000	0.000	0.000	0.000
276	A	550	LEU	0	0.051	0.037	54.320	0.001	0.001	0.000	0.000	0.000	0.000
277	A	551	THR	0	-0.036	-0.008	57.679	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:259:PRO)