FMO DATABASE

FMODB ID: 523RZ

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	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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3389004.739442
FMO2-HF: Nuclear repulsion	3280365.967035
FMO2-HF: Total energy	-108638.772407
FMO2-MP2: Total energy	-108959.257373

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.
-2.824	-0.385	5.472	-3.107	-4.804	-0.028

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 : -0.003 / q_NPA : -0.019

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	-0.797	-0.945	2.295	-4.079	-2.029	5.475	-3.050	-4.475	-0.028
4	A	262	LEU	0	0.007	0.005	5.184	0.389	0.463	-0.001	-0.005	-0.067	0.000
5	A	263	ARG	1	1.002	0.981	7.083	1.124	1.124	0.000	0.000	0.000	0.000
6	A	264	PRO	0	-0.003	0.004	7.426	0.151	0.151	0.000	0.000	0.000	0.000
7	A	265	GLY	0	-0.019	-0.030	9.503	0.140	0.140	0.000	0.000	0.000	0.000
8	A	266	GLU	-1	-0.890	-0.907	12.179	-0.739	-0.739	0.000	0.000	0.000	0.000
9	A	267	TYR	0	-0.045	-0.026	11.059	0.104	0.104	0.000	0.000	0.000	0.000
10	A	268	ARG	1	0.888	0.960	13.998	0.719	0.719	0.000	0.000	0.000	0.000
11	A	269	VAL	0	-0.020	0.002	16.441	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	270	LEU	0	-0.020	-0.006	17.913	0.011	0.011	0.000	0.000	0.000	0.000
13	A	271	LEU	0	-0.066	-0.027	19.905	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	272	CYS	0	-0.116	-0.003	21.974	0.014	0.014	0.000	0.000	0.000	0.000
15	A	273	VAL	0	0.033	0.004	23.732	0.010	0.010	0.000	0.000	0.000	0.000
16	A	274	ASP	-1	-0.678	-0.832	25.668	-0.063	-0.063	0.000	0.000	0.000	0.000
17	A	275	ILE	0	-0.060	-0.060	28.074	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	276	GLY	0	-0.187	-0.104	30.718	0.006	0.006	0.000	0.000	0.000	0.000
19	A	277	GLH	0	0.001	0.012	31.038	0.006	0.006	0.000	0.000	0.000	0.000
20	A	278	THR	0	0.027	0.015	31.749	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	279	ARG	1	0.915	0.956	32.906	0.088	0.088	0.000	0.000	0.000	0.000
22	A	280	GLY	0	0.056	0.085	36.031	0.001	0.001	0.000	0.000	0.000	0.000
23	A	281	GLY	0	-0.013	-0.051	38.954	0.002	0.002	0.000	0.000	0.000	0.000
24	A	282	GLY	0	-0.044	-0.067	41.756	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	283	HIS	0	0.004	0.001	44.096	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	284	ARG	1	0.978	1.013	39.683	0.041	0.041	0.000	0.000	0.000	0.000
27	A	285	PRO	0	0.039	-0.008	37.533	0.001	0.001	0.000	0.000	0.000	0.000
28	A	286	GLU	-1	-0.895	-0.913	38.851	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	287	LEU	0	0.016	0.009	34.072	0.000	0.000	0.000	0.000	0.000	0.000
30	A	288	LEU	0	0.039	0.033	34.780	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	289	ARG	1	0.896	0.972	35.031	0.064	0.064	0.000	0.000	0.000	0.000
32	A	290	GLU	-1	-0.875	-0.982	35.281	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	291	LEU	0	0.061	0.021	30.517	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	292	GLN	0	-0.041	-0.018	32.373	0.001	0.001	0.000	0.000	0.000	0.000
35	A	293	ARG	1	0.920	0.958	34.062	0.077	0.077	0.000	0.000	0.000	0.000
36	A	294	LEU	0	-0.039	-0.023	31.812	0.003	0.003	0.000	0.000	0.000	0.000
37	A	295	HIS	0	-0.013	0.005	30.813	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	296	VAL	0	0.052	0.022	26.946	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	297	THR	0	0.019	0.003	24.536	0.015	0.015	0.000	0.000	0.000	0.000
40	A	298	HIS	0	-0.068	-0.028	26.227	0.000	0.000	0.000	0.000	0.000	0.000
41	A	299	THR	0	0.053	0.013	22.947	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	300	VAL	0	0.018	0.015	26.251	0.006	0.006	0.000	0.000	0.000	0.000
43	A	301	ARG	1	0.974	0.948	20.536	0.213	0.213	0.000	0.000	0.000	0.000
44	A	302	LYS	1	0.953	0.993	26.702	0.045	0.045	0.000	0.000	0.000	0.000
45	A	303	LEU	0	0.054	0.016	20.054	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	304	HIS	0	-0.066	-0.039	24.149	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	305	VAL	0	-0.039	-0.041	21.578	0.013	0.013	0.000	0.000	0.000	0.000
48	A	306	GLY	0	0.089	0.046	24.353	0.011	0.011	0.000	0.000	0.000	0.000
49	A	307	ASP	-1	-0.794	-0.795	25.290	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	308	PHE	0	-0.001	-0.006	24.612	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	309	VAL	0	-0.027	-0.024	18.967	0.007	0.007	0.000	0.000	0.000	0.000
52	A	310	TRP	0	-0.003	-0.019	17.058	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	311	VAL	0	-0.032	0.005	16.890	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	312	ALA	0	0.013	0.032	14.637	0.005	0.005	0.000	0.000	0.000	0.000
55	A	313	GLN	0	0.002	-0.035	16.488	0.074	0.074	0.000	0.000	0.000	0.000
56	A	314	GLU	-1	-0.882	-0.961	13.036	-0.904	-0.904	0.000	0.000	0.000	0.000
57	A	315	THR	0	-0.028	-0.019	15.561	0.044	0.044	0.000	0.000	0.000	0.000
58	A	316	ASN	0	0.167	0.110	17.061	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	317	PRO	0	-0.076	-0.081	15.281	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	318	ARG	1	0.911	0.953	15.158	0.519	0.519	0.000	0.000	0.000	0.000
61	A	319	ASH	0	0.041	0.022	20.041	0.008	0.008	0.000	0.000	0.000	0.000
62	A	320	PRO	0	0.046	0.032	19.566	0.007	0.007	0.000	0.000	0.000	0.000
63	A	321	ALA	0	-0.054	-0.044	15.882	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	322	ASN	0	-0.096	-0.034	15.644	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	323	PRO	0	0.012	0.004	11.939	0.015	0.015	0.000	0.000	0.000	0.000
66	A	324	GLY	0	-0.011	-0.010	9.753	0.027	0.027	0.000	0.000	0.000	0.000
67	A	325	GLU	-1	-0.784	-0.911	10.328	-0.295	-0.295	0.000	0.000	0.000	0.000
68	A	326	LEU	0	-0.044	-0.006	6.941	0.154	0.154	0.000	0.000	0.000	0.000
69	A	327	VAL	0	0.009	0.011	11.004	0.140	0.140	0.000	0.000	0.000	0.000
70	A	328	LEU	0	0.016	-0.022	13.372	0.030	0.030	0.000	0.000	0.000	0.000
71	A	329	ASP	-1	-0.794	-0.876	13.241	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	330	HIS	1	0.723	0.880	15.860	0.112	0.112	0.000	0.000	0.000	0.000
73	A	331	ILE	0	0.056	0.018	19.570	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	332	VAL	0	-0.044	-0.032	22.360	0.007	0.007	0.000	0.000	0.000	0.000
75	A	333	GLU	-1	-0.883	-1.034	25.934	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	334	ARG	1	0.830	0.899	28.406	0.062	0.062	0.000	0.000	0.000	0.000
77	A	335	LYS	1	0.993	1.003	31.842	0.019	0.019	0.000	0.000	0.000	0.000
78	A	336	ARG	1	0.900	0.957	34.583	0.037	0.037	0.000	0.000	0.000	0.000
79	A	337	LEU	0	0.062	0.044	38.337	0.003	0.003	0.000	0.000	0.000	0.000
80	A	338	ASP	-1	-0.805	-0.920	40.486	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	339	ASP	-1	-0.969	-0.910	37.849	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	340	LEU	0	-0.099	-0.085	33.872	0.001	0.001	0.000	0.000	0.000	0.000
83	A	341	CYS	0	0.077	0.005	37.759	0.005	0.005	0.000	0.000	0.000	0.000
84	A	342	SER	0	-0.047	-0.030	40.682	0.002	0.002	0.000	0.000	0.000	0.000
85	A	343	SER	0	-0.081	-0.006	36.409	0.004	0.004	0.000	0.000	0.000	0.000
86	A	344	ILE	0	-0.061	-0.061	38.269	0.004	0.004	0.000	0.000	0.000	0.000
87	A	345	ILE	0	-0.048	0.006	40.213	0.002	0.002	0.000	0.000	0.000	0.000
88	A	346	ASP	-1	-0.790	-0.925	40.072	0.011	0.011	0.000	0.000	0.000	0.000
89	A	347	GLY	0	-0.019	-0.019	39.702	0.003	0.003	0.000	0.000	0.000	0.000
90	A	348	ARG	1	0.862	0.940	33.900	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	349	PHE	0	0.169	0.078	33.855	0.005	0.005	0.000	0.000	0.000	0.000
92	A	350	ARG	1	0.993	0.982	33.339	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	351	GLU	-1	-0.855	-0.920	31.085	0.060	0.060	0.000	0.000	0.000	0.000
94	A	352	GLN	0	0.023	-0.004	29.743	0.006	0.006	0.000	0.000	0.000	0.000
95	A	353	LYS	1	0.835	0.968	28.647	-0.041	-0.041	0.000	0.000	0.000	0.000
96	A	354	PHE	0	-0.073	-0.104	24.676	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	355	ARG	1	0.814	0.942	26.216	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	356	LEU	0	-0.010	-0.010	19.806	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	357	LYN	0	0.016	0.063	23.035	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	358	ARG	1	0.921	0.939	20.341	-0.177	-0.177	0.000	0.000	0.000	0.000
101	A	359	CYS	0	-0.106	-0.028	18.345	0.003	0.003	0.000	0.000	0.000	0.000
102	A	360	GLY	0	0.089	0.033	15.446	0.028	0.028	0.000	0.000	0.000	0.000
103	A	361	LEU	0	0.041	0.011	16.191	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	362	GLU	-1	-0.826	-0.920	16.751	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	363	ARG	1	0.827	0.935	19.210	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	364	ARG	1	0.824	0.896	21.014	-0.060	-0.060	0.000	0.000	0.000	0.000
107	A	365	VAL	0	-0.014	0.015	24.443	0.003	0.003	0.000	0.000	0.000	0.000
108	A	366	TYR	0	-0.030	0.056	27.331	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	367	LEU	0	-0.026	-0.014	30.277	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	368	VAL	0	0.026	0.029	33.659	0.002	0.002	0.000	0.000	0.000	0.000
111	A	369	GLU	-1	-0.788	-0.934	36.447	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	370	GLU	-1	-0.899	-0.965	38.486	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	371	HIS	1	0.675	0.846	39.219	0.031	0.031	0.000	0.000	0.000	0.000
114	A	372	GLY	0	0.082	0.057	44.091	0.002	0.002	0.000	0.000	0.000	0.000
115	A	373	SER	0	-0.002	0.002	47.878	0.000	0.000	0.000	0.000	0.000	0.000
116	A	374	VAL	0	0.011	0.007	50.696	0.001	0.001	0.000	0.000	0.000	0.000
117	A	375	HIS	0	-0.008	-0.022	46.598	0.001	0.001	0.000	0.000	0.000	0.000
118	A	376	ASN	0	-0.045	-0.022	43.520	0.002	0.002	0.000	0.000	0.000	0.000
119	A	377	LEU	0	0.009	0.000	47.277	0.001	0.001	0.000	0.000	0.000	0.000
120	A	378	SER	0	-0.008	-0.018	48.141	0.000	0.000	0.000	0.000	0.000	0.000
121	A	379	LEU	0	0.013	0.005	44.370	0.001	0.001	0.000	0.000	0.000	0.000
122	A	380	PRO	0	-0.014	0.008	48.184	0.001	0.001	0.000	0.000	0.000	0.000
123	A	381	GLU	-1	-0.846	-0.923	46.587	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	382	SER	0	0.125	0.027	45.811	0.000	0.000	0.000	0.000	0.000	0.000
125	A	383	THR	0	0.025	0.036	44.997	0.000	0.000	0.000	0.000	0.000	0.000
126	A	384	LEU	0	0.018	0.018	41.631	0.002	0.002	0.000	0.000	0.000	0.000
127	A	385	LEU	0	-0.069	-0.053	41.550	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	386	GLN	0	-0.028	-0.020	41.010	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	387	ALA	0	-0.012	-0.008	38.960	0.002	0.002	0.000	0.000	0.000	0.000
130	A	388	VAL	0	-0.012	0.022	36.926	0.001	0.001	0.000	0.000	0.000	0.000
131	A	389	THR	0	-0.013	0.013	36.046	0.003	0.003	0.000	0.000	0.000	0.000
132	A	390	ASN	0	0.062	0.012	35.639	0.002	0.002	0.000	0.000	0.000	0.000
133	A	391	THR	0	-0.018	-0.062	30.893	0.002	0.002	0.000	0.000	0.000	0.000
134	A	392	GLN	0	-0.119	-0.057	30.989	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	393	VAL	0	-0.008	0.008	31.511	0.002	0.002	0.000	0.000	0.000	0.000
136	A	394	ILE	0	-0.026	-0.011	29.027	0.005	0.005	0.000	0.000	0.000	0.000
137	A	395	ASP	-1	-0.855	-0.881	28.274	0.028	0.028	0.000	0.000	0.000	0.000
138	A	396	GLY	0	0.001	-0.014	26.577	0.004	0.004	0.000	0.000	0.000	0.000
139	A	397	PHE	0	-0.115	-0.099	26.280	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	398	PHE	0	0.012	-0.015	28.527	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	399	VAL	0	0.085	0.054	31.214	0.003	0.003	0.000	0.000	0.000	0.000
142	A	400	LYS	1	0.920	0.944	33.450	0.042	0.042	0.000	0.000	0.000	0.000
143	A	401	ARG	1	0.942	0.968	35.934	0.025	0.025	0.000	0.000	0.000	0.000
144	A	402	THR	0	0.056	0.109	34.062	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	403	ALA	0	-0.007	0.014	37.490	0.002	0.002	0.000	0.000	0.000	0.000
146	A	404	ASP	-1	-0.835	-0.895	40.558	-0.048	-0.048	0.000	0.000	0.000	0.000
147	A	405	ILE	0	0.174	0.033	38.294	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	406	LYS	1	0.960	1.026	37.534	0.059	0.059	0.000	0.000	0.000	0.000
149	A	407	GLU	-1	-0.945	-0.984	36.516	-0.057	-0.057	0.000	0.000	0.000	0.000
150	A	408	SER	0	-0.250	-0.171	35.417	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	409	ALA	0	0.108	0.007	32.801	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	410	ALA	0	-0.003	0.012	32.319	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	411	TYR	0	0.006	-0.019	28.079	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	412	LEU	0	0.063	0.044	28.130	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	413	ALA	0	-0.012	-0.066	27.191	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	414	LEU	0	-0.043	-0.020	26.579	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	415	LEU	0	0.001	-0.011	23.864	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	416	THR	0	0.056	-0.002	23.411	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	417	ARG	1	0.785	0.991	22.981	0.150	0.150	0.000	0.000	0.000	0.000
160	A	418	GLY	0	0.020	0.005	23.258	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	419	LEU	0	0.095	0.057	23.060	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	420	GLN	0	-0.259	-0.086	18.863	0.019	0.019	0.000	0.000	0.000	0.000
163	A	421	ARG	0	0.138	0.022	18.645	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	422	LEU	0	-0.062	-0.021	20.320	0.018	0.018	0.000	0.000	0.000	0.000
165	A	423	TYR	0	-0.027	-0.036	11.710	0.020	0.020	0.000	0.000	0.000	0.000
166	A	424	GLN	0	-0.022	-0.010	15.746	0.000	0.000	0.000	0.000	0.000	0.000
167	A	425	GLY	0	0.063	0.051	15.928	0.030	0.030	0.000	0.000	0.000	0.000
168	A	426	HIS	0	-0.010	0.008	11.247	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	427	THR	0	-0.107	-0.039	6.755	0.022	0.022	0.000	0.000	0.000	0.000
170	A	428	LEU	0	-0.016	0.018	7.411	-0.173	-0.173	0.000	0.000	0.000	0.000
171	A	429	ARG	1	0.988	0.993	3.854	-0.200	-0.033	0.000	-0.040	-0.127	0.000
172	A	430	SER	0	0.009	-0.024	4.520	-0.009	0.059	-0.001	-0.005	-0.063	0.000
173	A	431	ARG	1	0.920	0.966	4.691	-0.669	-0.589	-0.001	-0.007	-0.072	0.000
174	A	432	PRO	0	0.078	0.097	5.627	0.175	0.175	0.000	0.000	0.000	0.000
175	A	449	PRO	0	-0.012	-0.031	16.647	0.003	0.003	0.000	0.000	0.000	0.000
176	A	450	LEU	0	-0.034	-0.002	12.783	-0.044	-0.044	0.000	0.000	0.000	0.000
177	A	451	CYS	0	0.061	0.035	10.515	-0.064	-0.064	0.000	0.000	0.000	0.000
178	A	452	SER	0	-0.077	-0.064	9.363	0.068	0.068	0.000	0.000	0.000	0.000
179	A	453	LEU	0	-0.076	-0.048	8.641	0.074	0.074	0.000	0.000	0.000	0.000
180	A	454	LEU	0	0.099	0.062	7.852	0.276	0.276	0.000	0.000	0.000	0.000
181	A	455	THR	0	0.024	0.017	7.278	-0.160	-0.160	0.000	0.000	0.000	0.000
182	A	456	PHE	0	0.080	0.045	9.840	0.083	0.083	0.000	0.000	0.000	0.000
183	A	457	SER	0	0.007	-0.017	11.656	0.113	0.113	0.000	0.000	0.000	0.000
184	A	458	ASP	-1	-0.931	-0.972	13.095	0.299	0.299	0.000	0.000	0.000	0.000
185	A	459	PHE	0	-0.015	0.198	13.870	0.027	0.027	0.000	0.000	0.000	0.000
186	A	460	ASN	0	0.047	0.034	17.723	0.013	0.013	0.000	0.000	0.000	0.000
187	A	461	ALA	0	-0.075	-0.027	18.129	0.008	0.008	0.000	0.000	0.000	0.000
188	A	462	GLY	0	0.125	-0.146	17.114	0.015	0.015	0.000	0.000	0.000	0.000
189	A	463	ALA	0	0.088	0.034	18.183	0.036	0.036	0.000	0.000	0.000	0.000
190	A	464	ILE	0	-0.077	-0.054	20.528	0.015	0.015	0.000	0.000	0.000	0.000
191	A	465	LYS	1	0.832	0.957	17.664	-0.250	-0.250	0.000	0.000	0.000	0.000
192	A	466	ASN	0	0.066	-0.019	22.756	0.013	0.013	0.000	0.000	0.000	0.000
193	A	467	LYS	1	0.891	0.993	24.448	-0.049	-0.049	0.000	0.000	0.000	0.000
194	A	468	ALA	0	-0.014	0.002	26.139	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	469	GLN	0	0.054	0.044	28.673	0.013	0.013	0.000	0.000	0.000	0.000
196	A	470	SER	0	0.047	0.019	31.277	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	471	VAL	0	-0.012	-0.029	32.967	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	472	ARG	1	0.934	0.951	27.719	-0.135	-0.135	0.000	0.000	0.000	0.000
199	A	473	GLU	-1	-0.902	-0.949	31.828	0.091	0.091	0.000	0.000	0.000	0.000
200	A	474	VAL	0	-0.060	-0.011	35.330	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	475	PHE	0	0.074	0.042	37.414	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	476	ALA	0	0.080	-0.024	39.711	0.000	0.000	0.000	0.000	0.000	0.000
203	A	477	ARG	1	0.935	0.986	35.333	-0.047	-0.047	0.000	0.000	0.000	0.000
204	A	478	GLN	0	0.041	-0.006	39.781	0.000	0.000	0.000	0.000	0.000	0.000
205	A	479	LEU	0	-0.052	0.017	42.900	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	480	MET	0	-0.081	-0.107	39.805	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	481	GLN	0	0.027	0.027	43.236	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	482	VAL	0	0.052	0.021	46.228	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	483	ARG	1	0.955	0.981	49.060	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	484	GLY	0	-0.042	-0.031	50.584	0.000	0.000	0.000	0.000	0.000	0.000
211	A	485	VAL	0	0.005	0.107	46.506	0.001	0.001	0.000	0.000	0.000	0.000
212	A	486	SER	0	-0.037	-0.018	45.560	0.002	0.002	0.000	0.000	0.000	0.000
213	A	487	GLY	0	0.098	0.048	41.643	0.000	0.000	0.000	0.000	0.000	0.000
214	A	488	GLU	-1	-0.979	-1.008	42.370	0.052	0.052	0.000	0.000	0.000	0.000
215	A	489	LYS	1	0.964	0.948	43.988	-0.040	-0.040	0.000	0.000	0.000	0.000
216	A	490	ALA	0	0.058	0.037	44.698	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	491	ALA	0	-0.044	-0.012	41.665	0.001	0.001	0.000	0.000	0.000	0.000
218	A	492	ALA	0	0.037	0.014	40.840	0.002	0.002	0.000	0.000	0.000	0.000
219	A	493	LEU	0	-0.020	-0.027	43.588	0.001	0.001	0.000	0.000	0.000	0.000
220	A	494	VAL	0	0.056	0.037	40.029	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	495	ASP	-1	-0.946	-0.945	40.681	0.081	0.081	0.000	0.000	0.000	0.000
222	A	496	ARG	1	0.985	1.014	42.371	-0.055	-0.055	0.000	0.000	0.000	0.000
223	A	497	TYR	0	0.025	-0.018	45.268	0.000	0.000	0.000	0.000	0.000	0.000
224	A	498	SER	0	-0.020	-0.002	40.306	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	499	THR	0	-0.061	-0.043	41.545	0.001	0.001	0.000	0.000	0.000	0.000
226	A	500	PRO	0	0.034	0.009	42.613	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	501	ALA	0	0.068	0.021	45.605	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	502	SER	0	-0.022	-0.020	44.443	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	503	LEU	0	0.008	0.000	47.164	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	504	LEU	0	-0.042	-0.008	48.918	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	505	ALA	0	0.021	0.011	50.319	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	506	ALA	0	-0.049	-0.021	50.813	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	507	TYR	0	-0.062	-0.012	52.438	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	508	ASP	-1	-0.898	-0.937	54.531	0.033	0.033	0.000	0.000	0.000	0.000
235	A	509	ALA	0	-0.019	0.017	56.477	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	510	CYS	0	-0.031	-0.038	58.202	0.000	0.000	0.000	0.000	0.000	0.000
237	A	511	ALA	0	0.002	0.026	61.440	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	512	THR	0	-0.050	-0.023	64.678	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	513	PRO	0	0.056	0.014	62.681	0.001	0.001	0.000	0.000	0.000	0.000
240	A	514	LYS	1	0.945	0.980	62.948	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	515	GLU	-1	-0.912	-0.961	62.825	0.029	0.029	0.000	0.000	0.000	0.000
242	A	516	GLN	0	0.044	0.015	57.892	0.000	0.000	0.000	0.000	0.000	0.000
243	A	517	GLU	-1	-0.884	-0.938	58.385	0.025	0.025	0.000	0.000	0.000	0.000
244	A	518	THR	0	0.004	-0.023	58.554	0.001	0.001	0.000	0.000	0.000	0.000
245	A	519	LEU	0	-0.017	0.060	53.621	0.001	0.001	0.000	0.000	0.000	0.000
246	A	520	LEU	0	-0.029	-0.010	51.070	0.001	0.001	0.000	0.000	0.000	0.000
247	A	521	SER	0	-0.047	-0.060	54.254	0.001	0.001	0.000	0.000	0.000	0.000
248	A	522	THR	0	-0.051	-0.056	54.227	0.001	0.001	0.000	0.000	0.000	0.000
249	A	523	ILE	0	0.030	0.014	48.507	0.001	0.001	0.000	0.000	0.000	0.000
250	A	524	LYN	0	-0.002	-0.018	50.851	0.002	0.002	0.000	0.000	0.000	0.000
251	A	525	CYS	0	-0.023	0.019	46.560	0.000	0.000	0.000	0.000	0.000	0.000
252	A	526	GLY	0	0.058	0.037	43.548	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	527	ARG	1	0.981	0.987	41.589	-0.067	-0.067	0.000	0.000	0.000	0.000
254	A	528	LEU	0	-0.080	-0.042	43.941	0.000	0.000	0.000	0.000	0.000	0.000
255	A	529	GLN	0	0.006	0.010	46.679	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	530	ARG	1	0.853	0.924	47.167	-0.051	-0.051	0.000	0.000	0.000	0.000
257	A	531	ASN	0	-0.002	-0.017	51.150	0.001	0.001	0.000	0.000	0.000	0.000
258	A	532	LEU	0	0.027	0.068	50.015	0.001	0.001	0.000	0.000	0.000	0.000
259	A	533	GLY	0	-0.019	-0.008	53.333	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	534	PRO	0	0.098	0.043	55.646	0.000	0.000	0.000	0.000	0.000	0.000
261	A	535	ALA	0	0.021	0.002	57.802	0.000	0.000	0.000	0.000	0.000	0.000
262	A	536	LEU	0	0.018	0.000	50.938	0.000	0.000	0.000	0.000	0.000	0.000
263	A	537	SER	0	0.030	-0.006	54.680	0.000	0.000	0.000	0.000	0.000	0.000
264	A	538	ARG	1	1.009	1.025	55.556	-0.023	-0.023	0.000	0.000	0.000	0.000
265	A	539	THR	0	-0.013	-0.042	55.693	0.000	0.000	0.000	0.000	0.000	0.000
266	A	540	LEU	0	-0.092	-0.001	50.446	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	541	SER	0	0.182	-0.009	53.943	0.000	0.000	0.000	0.000	0.000	0.000
268	A	542	GLN	0	0.026	0.005	55.831	0.000	0.000	0.000	0.000	0.000	0.000
269	A	543	LEU	0	-0.118	-0.048	51.702	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	544	TYR	0	-0.132	-0.052	47.716	0.001	0.001	0.000	0.000	0.000	0.000
271	A	545	CYS	0	-0.006	0.026	54.270	0.000	0.000	0.000	0.000	0.000	0.000
272	A	546	SER	0	0.001	0.012	57.090	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	547	TYR	0	0.000	0.028	58.143	0.000	0.000	0.000	0.000	0.000	0.000
274	A	548	GLY	0	-0.044	-0.040	59.338	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	549	PRO	0	-0.046	-0.049	59.471	0.001	0.001	0.000	0.000	0.000	0.000
276	A	550	LEU	0	0.066	0.057	54.454	0.000	0.000	0.000	0.000	0.000	0.000
277	A	551	THR	0	-0.023	-0.005	56.972	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)