FMO DATABASE

FMODB ID: 8NJGY

Calculation Name: 1IZ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IZ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WXC7

Base Structure: X-ray

Registration Date: 2023-09-26

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	292
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3643499.519949
FMO2-HF: Nuclear repulsion	3533237.499365
FMO2-HF: Total energy	-110262.020584
FMO2-MP2: Total energy	-110587.509684

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:1:MET)

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

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.
-36.666	-30.952	20.306	-10.585	-15.435	-0.073

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.004

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	3	PHE	0	0.034	-0.001	3.861	-0.742	1.219	-0.016	-0.922	-1.023	0.005
4	A	4	ARG	1	0.903	0.952	5.427	-0.261	-0.261	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.076	0.025	2.599	-2.784	-1.502	1.177	-0.951	-1.508	-0.008
6	A	6	LEU	0	0.051	0.040	3.006	-2.053	-1.284	1.575	-0.472	-1.871	0.007
7	A	7	LYS	1	0.971	0.990	6.127	-0.841	-0.841	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.033	-0.043	9.243	-0.140	-0.140	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.055	0.031	7.814	-0.151	-0.151	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.021	0.018	9.373	-0.139	-0.139	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.058	-0.032	11.698	-0.116	-0.116	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.008	-0.023	12.807	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.003	0.006	13.141	-0.056	-0.056	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.811	-0.876	14.968	0.486	0.486	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.038	-0.007	17.357	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.050	0.035	18.362	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.006	-0.011	19.853	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.048	0.018	14.720	0.034	0.034	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.020	0.024	19.533	0.017	0.017	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.003	-0.006	21.720	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.021	0.015	16.308	0.021	0.021	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.008	-0.010	18.240	0.026	0.026	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.926	0.963	19.759	-0.151	-0.151	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.823	0.909	16.170	-0.405	-0.405	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.057	-0.030	13.935	0.046	0.046	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.035	0.000	17.655	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.001	0.010	15.815	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.039	0.011	19.262	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.083	0.023	17.914	0.015	0.015	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.020	0.016	16.937	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.018	-0.019	14.821	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.039	0.035	12.885	0.036	0.036	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.004	-0.006	12.109	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.943	0.970	12.300	-0.165	-0.165	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.028	-0.008	7.877	0.102	0.102	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.004	0.007	7.483	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.025	0.012	8.575	-0.112	-0.112	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.025	-0.013	6.345	-0.165	-0.165	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.010	0.002	3.612	-0.443	0.140	0.013	-0.086	-0.510	0.000
40	A	40	GLU	-1	-0.800	-0.906	5.096	-1.522	-1.444	-0.001	-0.001	-0.075	0.000
41	A	41	ALA	0	-0.067	-0.031	7.766	-0.144	-0.144	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.908	-0.947	1.872	-24.931	-24.718	13.542	-7.245	-6.511	-0.081
43	A	43	LEU	0	-0.008	-0.012	2.191	-0.452	-0.969	2.362	-0.349	-1.496	-0.001
44	A	44	GLY	0	-0.006	0.015	5.398	0.630	0.645	-0.001	0.000	-0.014	0.000
45	A	45	VAL	0	-0.050	-0.032	7.665	0.374	0.374	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.020	0.024	9.162	-0.070	-0.070	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.031	0.011	6.183	0.078	0.078	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.066	-0.054	10.665	0.159	0.159	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.859	-0.912	13.954	-0.207	-0.207	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.895	0.932	17.376	0.019	0.019	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.011	0.006	20.049	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.008	-0.018	23.822	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.817	0.889	25.142	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.002	0.013	22.891	0.013	0.013	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.066	-0.039	16.036	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.790	-0.869	18.657	0.013	0.013	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.020	-0.009	13.177	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.029	-0.008	12.631	0.020	0.020	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.005	-0.019	14.148	0.043	0.043	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.031	0.022	9.700	0.049	0.049	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.053	0.017	9.818	0.045	0.045	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.055	-0.036	10.978	0.201	0.201	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.016	0.019	10.458	0.094	0.094	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.048	0.012	2.616	-1.612	-0.799	1.560	-0.443	-1.931	0.004
65	A	65	LEU	0	-0.044	-0.019	7.798	0.594	0.594	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.897	-0.930	10.461	0.560	0.560	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.846	-0.936	6.622	0.977	0.977	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.041	-0.017	6.144	0.609	0.609	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.856	0.904	7.136	-0.714	-0.714	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.826	0.894	9.948	-0.730	-0.730	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.022	0.005	3.742	-0.823	-0.306	0.095	-0.116	-0.496	0.001
72	A	72	LEU	0	-0.032	-0.017	7.536	-0.387	-0.387	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.818	-0.886	9.603	0.421	0.421	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.042	-0.024	10.662	-0.188	-0.188	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.003	0.004	9.096	-0.188	-0.188	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.008	-0.005	11.251	-0.175	-0.175	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.853	0.910	14.066	-0.648	-0.648	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.052	-0.023	13.801	-0.093	-0.093	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	0.015	15.970	-0.072	-0.072	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.920	-0.986	17.685	0.357	0.357	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.963	0.985	17.696	-0.449	-0.449	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.010	-0.004	18.400	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.899	0.958	20.185	-0.319	-0.319	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.001	0.014	23.609	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.046	0.020	24.103	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.027	-0.015	25.335	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.759	0.852	26.374	-0.196	-0.196	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.011	0.019	29.394	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.853	-0.901	28.830	0.149	0.149	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.059	-0.036	28.112	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.015	0.008	25.503	0.013	0.013	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.818	-0.857	22.643	0.297	0.297	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.008	-0.012	22.985	0.025	0.025	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.013	-0.008	20.583	0.018	0.018	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.014	0.002	22.653	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.042	0.021	22.550	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.017	-0.016	24.660	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.057	0.029	27.044	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.032	0.024	28.988	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.041	-0.006	32.684	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.029	0.020	33.323	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.007	0.010	30.520	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.007	0.001	33.706	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.918	0.959	37.241	-0.099	-0.099	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.018	-0.009	37.495	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.028	0.023	29.821	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.010	0.002	34.238	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.037	-0.013	35.357	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.027	0.023	33.937	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.032	0.011	29.925	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.925	0.970	33.542	-0.108	-0.108	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.010	-0.015	36.591	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.022	0.011	29.864	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.022	0.013	30.913	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.052	-0.033	34.700	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.001	0.006	36.486	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.081	-0.040	32.187	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.013	-0.005	33.635	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.032	0.038	31.912	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.027	-0.006	29.191	0.011	0.011	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.046	-0.052	26.021	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.042	-0.039	26.412	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.025	0.019	22.542	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.028	-0.029	24.790	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.024	-0.011	20.823	0.021	0.021	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.081	-0.032	24.079	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	127	MET	0	0.050	0.025	18.756	0.021	0.021	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.008	-0.040	22.430	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.809	0.894	23.226	-0.087	-0.087	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.883	-0.935	21.084	0.142	0.142	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.728	-0.825	18.555	0.306	0.306	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.080	-0.048	18.735	0.034	0.034	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.009	-0.008	19.367	0.017	0.017	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.834	-0.910	15.223	0.324	0.324	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.020	0.006	15.245	0.066	0.066	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.062	-0.009	16.810	0.029	0.029	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.056	-0.029	15.062	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.013	0.006	12.102	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.052	-0.024	13.153	0.083	0.083	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.003	0.003	13.153	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.082	-0.026	15.745	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	142	HIS	0	-0.020	-0.007	19.382	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.009	-0.022	21.966	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.038	0.039	24.414	0.022	0.022	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.022	0.000	25.510	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.022	-0.038	28.780	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.780	0.856	31.154	-0.101	-0.101	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.042	0.014	32.815	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.029	0.021	26.282	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.031	0.026	26.163	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.953	0.967	27.485	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	152	HIS	0	0.095	0.040	19.753	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.034	0.014	22.997	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.054	0.044	21.663	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.033	-0.016	20.824	0.020	0.020	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.840	-0.874	24.501	0.063	0.063	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.002	-0.017	27.618	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.017	-0.001	30.242	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.002	0.004	33.129	0.011	0.011	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.015	-0.001	33.249	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.068	0.029	37.589	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.000	-0.010	39.850	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.772	-0.820	38.934	0.094	0.094	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.792	-0.870	42.999	0.054	0.054	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.004	0.002	42.629	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.005	-0.014	46.068	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.035	0.029	46.969	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.021	-0.006	46.608	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.026	0.003	48.665	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.122	0.077	51.101	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.846	0.883	52.408	-0.055	-0.055	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.020	-0.014	55.123	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.016	0.001	54.796	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.014	-0.015	56.481	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.019	0.003	57.411	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.888	0.945	58.269	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.006	-0.008	55.522	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.025	0.030	58.249	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.961	0.964	56.043	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.070	-0.040	54.998	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	CYS	0	0.007	0.034	53.634	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.882	0.930	54.042	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.055	0.026	48.920	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.000	-0.004	52.910	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.770	-0.885	56.378	0.034	0.034	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.019	-0.017	51.145	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.924	0.963	53.469	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.020	0.021	54.832	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.024	-0.008	51.026	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.778	-0.873	50.476	0.038	0.038	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.038	-0.011	46.377	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.006	0.003	42.461	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.019	0.002	40.897	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.040	0.036	36.243	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.011	-0.014	32.481	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.852	0.923	33.075	-0.089	-0.089	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.021	0.012	31.121	0.007	0.007	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.043	0.012	29.093	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.828	0.899	30.067	-0.048	-0.048	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.038	0.017	31.478	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.034	-0.040	33.240	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.000	-0.011	34.931	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.059	0.030	37.479	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.779	-0.849	36.495	0.052	0.052	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.874	-0.927	39.259	0.048	0.048	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.011	-0.006	41.071	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.007	-0.014	41.722	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.022	0.017	43.426	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.030	-0.022	44.599	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.028	-0.024	47.060	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.864	0.916	46.049	-0.031	-0.031	0.000	0.000	0.000	0.000
212	A	212	HIS	0	-0.029	-0.009	47.879	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.061	-0.037	50.275	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.001	0.016	52.922	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.092	-0.052	52.238	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.740	-0.843	49.780	0.029	0.029	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.051	-0.015	46.955	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.864	0.905	48.918	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.056	-0.034	43.437	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.039	0.038	46.829	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.887	0.940	42.556	-0.058	-0.058	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.006	-0.003	37.447	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.036	-0.018	37.539	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.780	-0.892	32.396	0.098	0.098	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.785	-0.887	33.245	0.125	0.125	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.010	0.003	35.067	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.019	-0.036	35.416	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.029	0.017	37.092	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.005	0.002	38.882	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.023	0.001	40.044	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.029	0.018	41.241	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.008	-0.010	42.015	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.059	-0.034	45.008	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.046	-0.034	44.809	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.009	-0.003	47.045	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.020	-0.004	48.885	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.008	0.009	47.790	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.025	-0.020	46.511	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.005	-0.002	48.132	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.005	-0.017	43.586	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	ILE	0	0.014	0.002	44.476	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.009	-0.002	41.853	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.009	0.003	39.288	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.027	0.008	42.449	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.036	-0.052	39.215	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.001	0.004	39.694	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.024	0.021	42.075	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.031	-0.008	43.528	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.018	0.011	40.054	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.823	0.900	44.673	-0.071	-0.071	0.000	0.000	0.000	0.000
251	A	251	TRP	0	0.008	-0.004	39.490	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.065	0.026	46.354	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.761	-0.856	48.671	0.059	0.059	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.052	0.009	45.843	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.014	-0.001	50.144	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.007	-0.012	45.695	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.009	0.015	51.146	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.833	0.915	49.770	-0.049	-0.049	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.014	-0.006	48.204	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.067	-0.031	50.842	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.079	0.011	52.005	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.036	-0.012	50.653	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.954	0.968	47.708	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.025	0.011	46.434	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.877	0.920	44.138	-0.051	-0.051	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.017	0.012	39.002	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.032	0.032	36.643	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.023	0.005	34.589	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.010	-0.023	32.896	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	270	CYS	0	-0.024	-0.001	29.206	0.007	0.007	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.007	0.000	23.952	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	272	PHE	0	0.060	0.008	23.857	0.020	0.020	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.878	0.952	16.277	-0.338	-0.338	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.835	0.909	22.517	-0.068	-0.068	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.828	-0.914	21.939	0.095	0.095	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.947	0.973	15.463	-0.174	-0.174	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.005	-0.014	20.996	0.044	0.044	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.007	0.016	20.933	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	279	PRO	0	0.056	0.004	23.264	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	280	ILE	0	0.013	0.021	23.279	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.011	0.004	23.378	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.029	0.014	26.138	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.917	0.954	28.833	-0.121	-0.121	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.020	0.003	28.725	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.007	0.000	28.348	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.840	-0.910	31.265	0.088	0.088	0.000	0.000	0.000	0.000
287	A	287	HIS	0	0.004	0.005	33.913	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	288	VAL	0	0.001	-0.001	32.022	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.798	0.860	31.340	-0.089	-0.089	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.860	0.932	36.497	-0.094	-0.094	0.000	0.000	0.000	0.000
291	A	291	SER	0	-0.062	-0.023	37.675	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.060	-0.010	37.537	-0.004	-0.004	0.000	0.000	0.000	0.000

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