FMO DATABASE

FMODB ID: K3YL3

Calculation Name: 1ZB1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZB1

Chain ID: A

ChEMBL ID:

UniProt ID: P48582

Base Structure: X-ray

Registration Date: 2023-06-20

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	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6108057.292923
FMO2-HF: Nuclear repulsion	5958548.982494
FMO2-HF: Total energy	-149508.310429
FMO2-MP2: Total energy	-149947.158295

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.
-10.358	-4.695	10.045	-4.135	-11.574	-0.022

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 : -0.024 / 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	3	PRO	0	0.037	0.027	3.805	-1.740	-0.254	-0.012	-0.586	-0.888	0.002
4	A	4	TYR	0	0.008	0.004	5.610	0.830	0.830	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.003	-0.004	7.761	0.080	0.080	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.033	-0.020	11.032	0.087	0.087	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.950	-0.973	14.016	-0.500	-0.500	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.003	-0.006	17.152	0.052	0.052	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.956	0.985	20.035	0.349	0.349	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.004	0.000	23.641	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.803	0.902	26.676	0.199	0.199	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.812	-0.893	30.061	-0.188	-0.188	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.039	-0.044	32.848	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.876	-0.933	36.344	-0.106	-0.106	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.754	0.865	39.819	0.102	0.102	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.007	0.007	41.627	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.851	-0.934	43.726	-0.083	-0.083	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.065	0.001	42.227	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.964	0.995	47.251	0.080	0.080	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.948	0.986	50.490	0.075	0.075	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.000	-0.001	49.816	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.059	0.026	49.286	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.043	-0.033	51.846	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.075	-0.042	54.268	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.017	0.011	53.332	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.045	0.021	54.981	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.868	0.929	57.566	0.060	0.060	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.916	0.970	55.407	0.066	0.066	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.054	-0.010	57.641	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.002	0.001	58.361	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.074	0.043	63.040	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.000	-0.027	64.134	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.014	-0.023	65.211	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.013	-0.009	64.682	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.023	0.020	57.208	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.944	0.969	59.835	0.050	0.050	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.008	0.019	59.894	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.028	-0.008	57.573	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.046	-0.023	52.668	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.809	-0.897	52.212	-0.071	-0.071	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.886	-0.965	52.268	-0.073	-0.073	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.909	0.945	48.965	0.076	0.076	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.028	0.018	48.345	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.008	-0.032	47.292	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.027	-0.010	47.552	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.855	-0.928	44.671	-0.092	-0.092	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.020	0.005	42.146	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.830	-0.916	42.454	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.014	0.016	41.291	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.036	-0.005	37.157	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.824	0.898	37.679	0.123	0.123	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.008	0.009	37.354	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.035	0.012	35.791	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.049	-0.016	33.287	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.064	-0.042	32.458	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.041	0.029	33.337	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.951	-0.982	30.890	-0.160	-0.160	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.064	-0.014	30.475	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.056	0.033	26.161	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.107	0.047	22.384	0.017	0.017	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.037	0.006	23.985	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.014	0.001	26.156	0.015	0.015	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.051	0.017	27.126	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.004	0.004	26.174	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.866	-0.929	28.410	-0.153	-0.153	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.042	-0.020	31.325	0.022	0.022	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.005	-0.021	30.368	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.007	0.014	28.389	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.873	0.936	32.453	0.155	0.155	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.007	-0.030	35.630	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.055	0.020	33.602	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.024	0.002	35.780	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.032	-0.010	37.745	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.032	0.004	37.200	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.863	-0.926	37.543	-0.123	-0.123	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.014	-0.006	39.814	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.008	0.007	43.003	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.029	-0.023	41.762	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.013	-0.006	39.800	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.866	0.940	44.955	0.092	0.092	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.026	-0.006	47.349	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.059	0.036	45.794	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.012	-0.014	46.409	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.908	0.946	47.365	0.068	0.068	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.048	0.022	46.650	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.044	0.012	47.059	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.881	0.934	48.284	0.067	0.067	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.002	0.013	47.507	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.843	0.928	49.446	0.072	0.072	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.021	0.039	45.540	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.871	-0.945	45.730	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.043	-0.018	40.432	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.029	0.014	39.872	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	TRP	0	-0.037	-0.018	32.711	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.024	0.000	33.870	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.845	-0.914	31.128	-0.170	-0.170	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.011	-0.012	26.365	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.955	-0.978	27.986	-0.174	-0.174	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.072	-0.039	21.884	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.052	-0.046	23.543	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.022	-0.002	25.355	0.017	0.017	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.006	0.033	27.497	0.014	0.014	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.012	-0.013	29.452	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.921	0.959	29.240	0.166	0.166	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.091	0.045	33.527	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.082	-0.018	34.923	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.922	0.969	35.611	0.099	0.099	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.014	-0.004	35.826	0.012	0.012	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.021	-0.002	40.068	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.041	-0.023	41.297	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.001	-0.015	43.116	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.032	-0.009	41.983	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.057	0.018	41.723	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.008	0.010	38.637	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.026	0.027	36.664	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.684	-0.804	36.478	-0.140	-0.140	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.852	0.924	35.854	0.122	0.122	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.002	0.002	32.939	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	119	CYS	0	0.010	0.007	31.496	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.000	0.002	31.111	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.021	-0.017	28.193	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.020	0.009	25.420	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.051	0.021	26.027	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.042	-0.005	26.088	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.001	0.001	23.202	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.040	0.022	21.794	-0.043	-0.043	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.025	0.023	21.473	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.031	-0.018	20.728	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.041	-0.043	17.113	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.014	-0.003	17.325	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.031	-0.006	18.845	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.020	-0.009	14.958	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.929	0.979	13.426	0.688	0.688	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.955	-0.977	14.661	-0.410	-0.410	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.013	-0.017	16.371	0.047	0.047	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.083	-0.027	9.480	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.040	-0.028	10.780	-0.175	-0.175	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.902	-0.942	11.984	-0.441	-0.441	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.819	-0.916	11.036	-0.611	-0.611	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.035	-0.010	5.266	0.145	0.145	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.898	0.965	12.095	0.442	0.442	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.051	0.030	15.479	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.061	0.012	13.062	0.042	0.042	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.017	0.023	11.462	0.023	0.023	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.025	-0.009	14.435	0.057	0.057	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.049	-0.033	17.748	0.081	0.081	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.064	0.038	12.445	0.044	0.044	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.038	-0.016	16.584	0.046	0.046	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.919	0.956	18.362	0.336	0.336	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.038	0.028	18.794	0.032	0.032	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.010	-0.009	18.295	0.025	0.025	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.009	-0.033	20.270	0.032	0.032	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.043	-0.018	23.654	0.028	0.028	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.027	0.000	20.585	0.020	0.020	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.928	-0.950	23.793	-0.217	-0.217	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.045	0.026	25.390	0.019	0.019	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.030	-0.019	26.755	0.018	0.018	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.063	-0.019	26.861	0.013	0.013	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.922	-0.962	28.634	-0.161	-0.161	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.086	-0.045	31.187	0.021	0.021	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.080	-0.040	32.334	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.038	0.016	33.497	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.034	-0.007	35.730	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.013	0.011	34.217	0.007	0.007	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.021	-0.009	36.456	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.030	-0.030	32.668	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.073	0.029	29.229	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.710	-0.829	28.102	-0.226	-0.226	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.092	-0.056	28.211	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.055	0.009	29.849	0.012	0.012	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.013	-0.019	28.830	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.829	-0.930	27.007	-0.177	-0.177	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.020	-0.004	24.890	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.011	-0.003	23.894	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.931	0.976	23.288	0.198	0.198	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.009	-0.001	17.928	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.034	0.010	19.287	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.012	-0.006	18.880	-0.050	-0.050	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.027	-0.026	17.805	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.027	0.015	14.230	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.048	-0.015	13.861	-0.101	-0.101	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.052	-0.021	14.475	-0.060	-0.060	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.002	-0.015	11.782	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.828	-0.924	9.680	-1.151	-1.151	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.024	-0.001	9.800	-0.172	-0.172	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.022	-0.004	10.478	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.775	-0.872	5.001	-2.907	-2.831	-0.001	-0.002	-0.073	0.000
188	A	188	LEU	0	0.007	-0.009	6.317	-0.225	-0.225	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.028	-0.016	8.116	0.061	0.061	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.018	-0.010	5.734	0.140	0.140	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.008	-0.009	2.417	-0.673	0.328	0.421	-0.241	-1.182	-0.001
192	A	192	LYS	1	0.846	0.940	5.808	0.533	0.533	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.008	-0.009	8.907	0.123	0.123	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.015	-0.013	4.864	0.257	0.257	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.028	-0.002	5.498	0.060	0.060	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.875	-0.909	7.862	0.040	0.040	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.013	-0.015	11.579	0.093	0.093	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.018	0.004	12.990	0.049	0.049	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.006	-0.029	13.003	0.028	0.028	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.096	-0.025	10.297	0.068	0.068	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.973	0.987	11.837	-0.162	-0.162	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.018	-0.002	14.897	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	203	TYR	0	0.061	0.017	13.680	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.044	0.015	14.334	0.012	0.012	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.012	14.390	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.052	0.032	9.157	-0.060	-0.060	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.004	0.009	10.999	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.963	0.986	12.987	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.014	0.009	11.115	-0.051	-0.051	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.021	0.010	8.549	-0.060	-0.060	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.910	0.967	9.780	-0.097	-0.097	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.022	-0.015	12.817	-0.039	-0.039	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.039	0.022	7.164	-0.081	-0.081	0.000	0.000	0.000	0.000
214	A	214	CYS	0	-0.091	-0.024	10.500	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.003	-0.022	11.202	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.015	0.011	12.930	0.009	0.009	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.029	0.000	8.333	0.005	0.005	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.033	-0.013	12.830	0.014	0.014	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.977	1.000	15.495	0.283	0.283	0.000	0.000	0.000	0.000
220	A	220	CYS	0	-0.033	0.004	15.040	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.052	-0.035	15.180	0.047	0.047	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.896	-0.972	16.989	-0.145	-0.145	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.028	-0.002	20.156	0.009	0.009	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.010	-0.004	17.524	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.891	0.960	20.276	0.138	0.138	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-1.002	-0.985	22.371	-0.148	-0.148	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.016	-0.001	23.877	0.009	0.009	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.933	-0.969	24.199	-0.125	-0.125	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.897	-0.941	25.663	-0.119	-0.119	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.915	-0.970	21.894	-0.198	-0.198	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.113	-0.067	23.983	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.004	-0.008	26.472	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.044	-0.015	20.905	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.034	-0.038	23.010	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	235	GLY	0	-0.005	0.005	21.240	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.852	-0.933	18.566	-0.312	-0.312	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.041	0.015	19.243	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.896	0.943	15.428	0.474	0.474	0.000	0.000	0.000	0.000
239	A	239	TRP	0	0.012	0.009	14.562	-0.043	-0.043	0.000	0.000	0.000	0.000
240	A	240	LYS	1	1.011	1.020	14.272	0.162	0.162	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.028	-0.025	14.486	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.050	0.016	8.971	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.018	0.016	9.660	-0.127	-0.127	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.015	-0.006	11.137	0.023	0.023	0.000	0.000	0.000	0.000
245	A	245	CYS	0	-0.053	0.004	8.364	0.037	0.037	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.851	0.913	5.783	2.175	2.175	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.012	0.015	7.440	0.120	0.120	0.000	0.000	0.000	0.000
248	A	248	HIS	0	-0.042	-0.021	10.276	0.076	0.076	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.056	0.018	2.197	-1.423	-1.339	3.523	-0.855	-2.753	-0.003
250	A	250	TYR	0	-0.015	-0.040	3.093	-0.870	0.066	0.211	-0.355	-0.792	-0.003
251	A	251	LYS	1	0.915	0.962	7.277	0.103	0.103	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.034	-0.020	8.671	0.127	0.127	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.028	0.020	4.835	-0.237	-0.023	0.001	-0.028	-0.186	0.000
254	A	254	SER	0	-0.049	-0.034	8.402	-0.087	-0.087	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.008	0.007	11.430	-0.039	-0.039	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.044	0.023	9.104	-0.066	-0.066	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.009	-0.003	7.358	-0.235	-0.235	0.000	0.000	0.000	0.000
258	A	258	HIS	0	-0.031	-0.014	12.717	-0.101	-0.101	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.023	0.006	15.375	-0.049	-0.049	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.002	-0.005	12.629	-0.033	-0.033	0.000	0.000	0.000	0.000
261	A	261	HIS	0	-0.046	-0.016	16.525	-0.046	-0.046	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.014	0.005	18.744	-0.025	-0.025	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.829	-0.885	19.187	0.326	0.326	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.996	-0.994	19.953	0.206	0.206	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.992	-0.990	22.211	0.110	0.110	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.084	-0.046	24.740	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.900	0.959	24.587	-0.148	-0.148	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.087	0.025	23.776	0.018	0.018	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.067	0.048	24.353	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.872	-0.965	23.613	0.141	0.141	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.005	-0.021	20.008	0.012	0.012	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.018	0.007	19.499	0.039	0.039	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.048	0.031	20.557	0.017	0.017	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.011	-0.027	17.302	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.010	-0.004	14.549	0.053	0.053	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.893	-0.934	16.170	0.289	0.289	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.010	-0.017	15.422	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.032	-0.034	11.553	0.028	0.028	0.000	0.000	0.000	0.000
279	A	279	MET	0	0.034	0.028	12.796	0.068	0.068	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.025	-0.010	14.499	-0.035	-0.035	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.014	0.000	11.888	-0.070	-0.070	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.022	0.021	8.342	-0.064	-0.064	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.012	0.002	11.003	-0.064	-0.064	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.033	-0.019	13.868	-0.065	-0.065	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.060	-0.041	9.232	-0.057	-0.057	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.001	0.011	10.757	-0.100	-0.100	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.051	-0.025	12.487	-0.049	-0.049	0.000	0.000	0.000	0.000
288	A	288	PHE	0	-0.004	-0.005	12.035	-0.030	-0.030	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.972	0.987	9.640	-0.196	-0.196	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.026	-0.016	10.656	-0.082	-0.082	0.000	0.000	0.000	0.000
291	A	291	TRP	0	0.042	0.009	11.509	0.042	0.042	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.020	0.005	5.686	-0.122	-0.122	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.016	0.005	7.006	-0.177	-0.177	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.917	-0.951	8.006	-0.046	-0.046	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.102	-0.055	4.719	0.120	0.317	-0.001	-0.023	-0.173	0.000
296	A	296	ILE	0	-0.001	-0.011	2.033	-5.275	-3.814	5.895	-2.253	-5.103	-0.017
297	A	297	ASP	-1	-0.861	-0.904	3.269	1.825	1.913	0.009	0.211	-0.308	0.000
298	A	298	PHE	0	0.004	-0.035	5.378	0.210	0.330	-0.001	-0.003	-0.116	0.000
299	A	299	ASP	-1	-0.908	-0.950	7.491	0.549	0.549	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.069	0.033	8.480	-0.044	-0.044	0.000	0.000	0.000	0.000
301	A	301	PHE	0	-0.055	-0.037	6.251	0.124	0.124	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.921	0.946	8.198	-0.603	-0.603	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.933	-0.964	11.687	0.543	0.543	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.076	-0.033	9.600	-0.099	-0.099	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.005	0.000	10.872	-0.107	-0.107	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.844	-0.905	13.417	0.347	0.347	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.852	0.926	14.365	-0.665	-0.665	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.868	0.916	15.135	-0.449	-0.449	0.000	0.000	0.000	0.000
309	A	309	GLN	0	0.013	-0.011	17.121	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.892	0.952	19.011	-0.406	-0.406	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.942	-0.967	19.251	0.361	0.361	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.006	-0.014	19.381	-0.021	-0.021	0.000	0.000	0.000	0.000
313	A	313	ILE	0	0.011	0.013	22.637	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.973	0.989	25.163	-0.225	-0.225	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.950	-0.965	25.791	0.199	0.199	0.000	0.000	0.000	0.000
316	A	316	ASN	0	-0.049	-0.060	27.275	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.846	-0.919	28.923	0.162	0.162	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.128	-0.080	30.706	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	319	ILE	0	-0.068	-0.036	30.566	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	TYR	0	-0.037	0.001	29.508	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	321	HIS	0	0.010	0.014	30.769	0.006	0.006	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.936	-0.946	29.337	0.137	0.137	0.000	0.000	0.000	0.000
323	A	323	SER	0	-0.059	-0.027	30.097	0.007	0.007	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.043	0.015	24.820	0.006	0.006	0.000	0.000	0.000	0.000
325	A	325	PRO	0	-0.066	-0.028	25.698	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	326	ALA	0	0.003	0.006	25.906	0.009	0.009	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.003	-0.005	23.187	0.011	0.011	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.005	0.013	19.854	-0.013	-0.013	0.000	0.000	0.000	0.000
329	A	329	GLN	0	0.036	0.019	22.981	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	330	VAL	0	0.059	0.017	18.121	0.014	0.014	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.943	-0.974	19.419	0.014	0.014	0.000	0.000	0.000	0.000
332	A	332	SER	0	-0.048	-0.023	21.155	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.075	-0.015	15.389	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.925	0.950	18.817	-0.056	-0.056	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.005	-0.010	16.131	0.004	0.004	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.034	-0.013	15.524	0.004	0.004	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.810	-0.911	14.977	-0.335	-0.335	0.000	0.000	0.000	0.000
338	A	338	ALA	0	-0.050	-0.032	14.286	0.031	0.031	0.000	0.000	0.000	0.000
339	A	339	ILE	0	-0.034	0.009	13.305	-0.012	-0.012	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.930	0.967	17.240	0.212	0.212	0.000	0.000	0.000	0.000
341	A	341	SER	0	0.026	0.013	20.999	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	342	PRO	0	-0.041	-0.002	22.267	0.023	0.023	0.000	0.000	0.000	0.000
343	A	343	THR	0	0.084	0.054	25.586	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	344	TRP	0	0.100	0.041	28.173	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.850	-0.946	29.022	-0.160	-0.160	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.929	0.961	29.395	0.159	0.159	0.000	0.000	0.000	0.000
347	A	347	ILE	0	-0.060	-0.015	24.819	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.007	-0.008	29.071	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.956	-0.978	32.253	-0.124	-0.124	0.000	0.000	0.000	0.000
350	A	350	PRO	0	-0.055	-0.031	31.572	0.009	0.009	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.004	-0.001	29.674	0.006	0.006	0.000	0.000	0.000	0.000
352	A	352	MET	0	-0.042	0.000	35.938	0.006	0.006	0.000	0.000	0.000	0.000
353	A	353	GLN	0	0.060	0.011	38.761	0.006	0.006	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.893	-0.942	39.827	-0.106	-0.106	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.055	-0.017	39.055	0.005	0.005	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.001	-0.005	42.007	0.004	0.004	0.000	0.000	0.000	0.000
357	A	357	ASN	0	-0.023	-0.012	44.599	0.007	0.007	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.868	0.960	42.863	0.106	0.106	0.000	0.000	0.000	0.000
359	A	359	TYR	0	-0.011	-0.023	42.547	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.823	-0.879	47.380	-0.071	-0.071	0.000	0.000	0.000	0.000
361	A	361	SER	0	0.024	-0.007	49.905	0.002	0.002	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.008	0.012	47.581	0.002	0.002	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.034	-0.042	43.563	0.002	0.002	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.852	0.908	50.443	0.068	0.068	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.010	0.025	53.980	0.002	0.002	0.000	0.000	0.000	0.000
366	A	366	ILE	0	-0.073	-0.030	49.739	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	ILE	0	-0.060	-0.023	52.533	0.002	0.002	0.000	0.000	0.000	0.000

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