FMO DATABASE

FMODB ID: 537VZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6137492.770219
FMO2-HF: Nuclear repulsion	5987981.515605
FMO2-HF: Total energy	-149511.254614
FMO2-MP2: Total energy	-149950.146518

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.
-12.814	-5.247	11.079	-5.413	-13.235	-0.039

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 : -0.009 / q_NPA : -0.006

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	0.063	0.034	3.887	-1.793	-0.308	-0.013	-0.697	-0.775	0.001
4	A	4	TYR	0	-0.005	0.006	5.985	0.711	0.711	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.006	0.015	8.107	0.004	0.004	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.012	-0.019	10.811	0.090	0.090	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.883	-0.929	13.890	-0.370	-0.370	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.008	0.003	17.297	0.034	0.034	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.870	0.947	20.057	0.339	0.339	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.005	-0.002	23.694	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.754	0.851	26.653	0.167	0.167	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.832	-0.904	30.056	-0.144	-0.144	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.024	-0.032	32.841	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.764	-0.839	36.309	-0.088	-0.088	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.778	0.871	39.793	0.072	0.072	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.026	-0.002	41.817	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.833	-0.921	43.757	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.065	-0.013	42.087	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.863	0.922	47.162	0.052	0.052	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.947	0.994	50.420	0.057	0.057	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.026	0.029	49.636	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.064	0.029	49.899	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.045	-0.042	51.619	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.083	-0.065	53.955	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.030	-0.009	53.229	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.026	0.018	54.754	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.826	0.907	56.721	0.045	0.045	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.901	0.965	55.670	0.050	0.050	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.039	-0.009	57.504	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.013	-0.004	58.078	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.075	0.046	62.832	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.030	0.001	64.312	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.033	-0.028	65.361	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.004	-0.010	64.790	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.025	0.013	57.416	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.934	0.962	59.500	0.033	0.033	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.005	0.003	59.690	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.011	0.012	57.462	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.047	-0.054	52.555	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.788	-0.891	52.154	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.768	-0.849	51.956	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.891	0.947	48.686	0.044	0.044	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.026	0.010	48.036	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.002	-0.032	47.060	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.001	-0.007	47.195	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.844	-0.900	44.378	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.036	0.001	42.207	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.811	-0.900	42.270	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.005	0.016	40.666	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.039	-0.009	36.925	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.809	0.880	37.596	0.093	0.093	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.036	0.013	37.329	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.000	-0.007	35.844	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.026	-0.018	33.212	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.072	-0.036	32.424	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.069	0.036	32.963	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.951	-0.974	30.835	-0.101	-0.101	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.067	-0.022	30.547	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.058	0.026	25.892	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.059	0.031	22.180	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.027	0.000	23.280	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.060	-0.017	25.576	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.056	0.022	27.273	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.018	0.022	26.045	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.797	-0.881	28.179	-0.085	-0.085	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.057	-0.037	31.000	0.013	0.013	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.004	-0.028	30.293	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.004	0.012	28.600	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.823	0.920	32.532	0.092	0.092	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.007	-0.029	35.566	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.026	-0.016	33.560	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.008	-0.023	35.686	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.017	-0.009	37.716	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.008	-0.001	37.242	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.785	-0.864	37.264	-0.095	-0.095	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.028	0.017	39.972	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.031	-0.003	43.044	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.018	-0.015	41.521	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.003	-0.015	39.825	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.792	0.893	45.052	0.062	0.062	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.031	-0.007	47.390	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.022	0.016	45.508	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.011	-0.007	46.395	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.938	0.967	47.297	0.054	0.054	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.056	0.037	46.874	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.021	0.000	47.392	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.859	0.916	48.458	0.052	0.052	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.012	0.007	47.683	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.855	0.937	49.257	0.060	0.060	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.009	0.038	45.436	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.858	-0.921	45.425	-0.072	-0.072	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.035	-0.019	40.283	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.005	-0.013	39.979	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	TRP	0	-0.038	-0.021	32.608	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.021	-0.013	33.614	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.767	-0.837	31.012	-0.154	-0.154	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.002	-0.003	26.504	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.866	-0.937	27.868	-0.156	-0.156	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.043	-0.018	21.423	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.085	-0.080	23.284	0.026	0.026	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.021	0.009	25.129	0.018	0.018	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.007	0.028	27.349	0.013	0.013	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.005	-0.012	29.203	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.810	0.907	29.049	0.168	0.168	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.047	0.035	33.918	0.009	0.009	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.086	-0.030	35.305	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.822	0.896	35.564	0.084	0.084	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.055	-0.050	35.085	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.029	0.014	39.885	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.016	0.021	41.298	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.039	-0.038	42.696	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.028	-0.022	41.740	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.035	0.002	41.613	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.018	0.013	38.604	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.014	0.024	36.269	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.667	-0.773	36.260	-0.105	-0.105	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.788	0.903	35.665	0.094	0.094	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.002	-0.001	32.832	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	CYS	0	0.007	0.007	31.361	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.018	-0.023	30.946	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.024	-0.018	28.321	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.027	0.012	24.869	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.052	0.027	25.986	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.059	-0.023	26.035	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.005	0.002	23.495	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.040	0.022	21.698	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.022	0.026	21.291	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.016	-0.017	20.980	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.034	-0.035	16.986	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.016	0.000	17.221	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.013	0.000	18.828	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.014	-0.004	14.964	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.833	0.921	13.391	0.538	0.538	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.855	-0.933	15.008	-0.201	-0.201	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.130	-0.072	16.565	0.055	0.055	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.019	-0.004	9.605	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.042	-0.013	11.212	-0.063	-0.063	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.789	-0.897	12.767	-0.154	-0.154	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.783	-0.866	11.750	-0.170	-0.170	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.046	-0.001	5.645	-0.093	-0.093	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.839	0.912	11.797	0.088	0.088	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.002	-0.004	15.317	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.034	0.005	12.708	0.015	0.015	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.001	0.008	11.476	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.002	0.017	14.623	0.018	0.018	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.002	-0.004	18.019	0.040	0.040	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.060	0.029	12.615	0.019	0.019	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.028	-0.023	16.861	0.016	0.016	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.851	0.929	18.866	0.218	0.218	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.036	0.022	18.913	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.020	-0.007	18.388	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.006	-0.022	20.408	0.018	0.018	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.059	-0.022	23.862	0.019	0.019	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.029	-0.001	20.367	0.014	0.014	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.855	-0.920	23.439	-0.204	-0.204	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.037	0.031	25.196	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.031	-0.014	27.002	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.044	-0.030	26.720	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.847	-0.892	28.726	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.083	-0.044	31.389	0.018	0.018	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.049	-0.029	32.499	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.014	0.004	33.074	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.030	-0.007	35.274	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.021	0.021	34.263	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.050	-0.018	36.303	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.008	-0.015	32.835	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.067	0.029	29.337	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.712	-0.821	27.558	-0.208	-0.208	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.062	-0.042	27.893	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.067	-0.008	30.075	0.013	0.013	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.032	-0.018	28.743	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.797	-0.912	26.558	-0.191	-0.191	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.015	0.002	24.679	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.025	-0.021	23.729	-0.023	-0.023	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.794	0.863	23.113	0.171	0.171	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.006	0.008	17.729	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.023	0.010	19.034	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.005	0.007	18.852	-0.036	-0.036	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.011	-0.022	17.496	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.036	0.021	14.116	-0.055	-0.055	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.084	-0.029	13.876	-0.082	-0.082	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.012	-0.019	14.630	-0.042	-0.042	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.006	-0.003	11.453	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.789	-0.906	9.576	-1.181	-1.181	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.015	-0.002	9.922	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.001	-0.007	10.013	0.058	0.058	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.757	-0.850	4.842	-2.784	-2.784	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.004	-0.006	6.436	0.098	0.098	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.015	-0.005	8.369	0.199	0.199	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.006	-0.004	5.230	0.176	0.176	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.025	-0.002	2.492	-0.644	0.552	0.955	-0.333	-1.819	-0.001
192	A	192	LYS	1	0.794	0.906	5.627	0.043	0.043	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.024	-0.013	8.750	0.051	0.051	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.006	-0.011	3.857	-0.297	0.210	0.108	-0.115	-0.500	0.000
195	A	195	ASN	0	-0.082	-0.039	4.682	-0.009	0.028	-0.001	-0.004	-0.033	0.000
196	A	196	ASP	-1	-0.803	-0.863	8.149	0.179	0.179	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.002	0.013	11.876	0.061	0.061	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.024	-0.003	13.434	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.028	-0.055	12.670	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.069	-0.042	9.953	0.026	0.026	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.832	0.904	11.581	-0.221	-0.221	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.018	-0.006	14.469	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	203	TYR	0	0.035	0.009	13.032	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.045	0.017	13.620	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.039	-0.013	14.144	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.072	0.026	8.636	-0.070	-0.070	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.012	0.000	10.147	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.957	0.994	11.819	-0.114	-0.114	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.016	0.016	10.514	-0.069	-0.069	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.001	0.006	7.761	-0.092	-0.092	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.788	0.880	8.793	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.019	-0.006	12.006	-0.054	-0.054	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.026	-0.003	6.380	-0.059	-0.059	0.000	0.000	0.000	0.000
214	A	214	CYS	0	-0.102	-0.020	9.631	-0.066	-0.066	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.038	0.001	10.677	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.018	-0.005	12.304	0.021	0.021	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.040	0.009	7.615	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.104	-0.059	12.568	0.020	0.020	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.871	0.944	15.280	0.345	0.345	0.000	0.000	0.000	0.000
220	A	220	CYS	0	-0.037	-0.001	14.993	0.024	0.024	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.008	-0.019	15.175	0.061	0.061	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.774	-0.883	17.058	-0.245	-0.245	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.012	0.021	20.238	0.015	0.015	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.050	-0.027	18.051	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.797	0.891	19.625	0.265	0.265	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.991	-0.984	22.810	-0.178	-0.178	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.013	0.000	24.100	0.014	0.014	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.882	-0.942	24.641	-0.189	-0.189	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.860	-0.947	25.378	-0.184	-0.184	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.867	-0.948	22.495	-0.279	-0.279	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.085	-0.042	24.350	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.001	0.011	27.112	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.061	-0.021	21.572	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.021	-0.045	23.433	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.022	0.016	21.495	0.007	0.007	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.799	-0.898	18.827	-0.287	-0.287	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.052	0.026	19.389	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.884	0.951	15.648	0.469	0.469	0.000	0.000	0.000	0.000
239	A	239	TRP	0	0.018	0.015	14.888	-0.077	-0.077	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.872	0.949	14.662	0.197	0.197	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.004	0.002	14.240	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.005	-0.011	9.826	-0.076	-0.076	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.018	0.008	10.058	-0.196	-0.196	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.016	0.009	11.169	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	245	CYS	0	-0.077	-0.008	8.571	-0.038	-0.038	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.807	0.895	6.299	1.788	1.788	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.020	0.002	7.275	0.019	0.019	0.000	0.000	0.000	0.000
248	A	248	HIS	0	-0.018	-0.015	9.984	0.116	0.116	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.060	0.029	2.300	-1.665	-1.310	2.853	-0.647	-2.561	-0.004
250	A	250	TYR	0	-0.048	-0.065	2.304	-1.467	-0.722	1.568	-0.547	-1.766	-0.007
251	A	251	LYS	1	0.918	0.954	6.606	0.588	0.588	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.025	-0.021	8.520	0.161	0.161	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.009	0.014	3.956	-0.235	0.077	0.006	-0.057	-0.260	0.000
254	A	254	SER	0	-0.054	-0.041	7.813	0.060	0.060	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.022	0.021	10.506	0.032	0.032	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.033	0.022	8.828	-0.041	-0.041	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.011	-0.001	7.182	0.074	0.074	0.000	0.000	0.000	0.000
258	A	258	HIS	0	-0.009	-0.005	12.488	-0.059	-0.059	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.022	0.007	15.331	-0.027	-0.027	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.012	0.007	12.234	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	261	HIS	0	-0.065	-0.030	16.249	-0.036	-0.036	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.005	-0.001	18.242	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.810	-0.898	18.700	0.256	0.256	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.875	-0.917	19.352	0.228	0.228	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.923	-0.955	21.669	0.087	0.087	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.083	-0.045	24.095	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.787	0.890	24.061	-0.098	-0.098	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.058	0.021	23.544	0.009	0.009	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.105	0.058	25.012	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.892	-0.967	23.263	0.072	0.072	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.000	-0.005	20.172	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.005	0.010	19.455	0.018	0.018	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.026	0.022	20.314	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.015	-0.022	16.690	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.008	0.007	14.413	0.017	0.017	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.847	-0.900	16.073	0.061	0.061	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.002	-0.005	15.530	-0.025	-0.025	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.026	-0.029	11.347	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	279	MET	0	0.051	0.045	12.440	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.034	-0.037	14.159	-0.066	-0.066	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.014	0.017	11.875	-0.105	-0.105	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.004	0.017	7.929	-0.119	-0.119	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.002	0.005	10.795	-0.109	-0.109	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.033	-0.026	13.589	-0.031	-0.031	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.045	-0.040	8.920	-0.088	-0.088	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.001	0.005	10.353	-0.093	-0.093	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.025	-0.016	12.236	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	PHE	0	0.004	0.003	11.898	0.011	0.011	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.930	0.965	9.066	0.260	0.260	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.006	-0.010	10.351	-0.058	-0.058	0.000	0.000	0.000	0.000
291	A	291	TRP	0	0.017	-0.005	11.689	0.111	0.111	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.011	-0.003	6.017	-0.068	-0.068	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.014	0.005	6.813	-0.266	-0.266	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.934	-0.951	7.625	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.068	-0.039	4.370	0.311	0.544	-0.001	-0.062	-0.170	0.000
296	A	296	ILE	0	-0.021	-0.019	2.284	-6.517	-3.970	5.598	-3.054	-5.091	-0.028
297	A	297	ASP	-1	-0.840	-0.898	3.518	1.354	1.504	0.006	0.103	-0.260	0.000
298	A	298	PHE	0	0.024	-0.022	5.642	0.123	0.123	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.904	-0.948	7.629	0.124	0.124	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.063	0.035	8.903	0.022	0.022	0.000	0.000	0.000	0.000
301	A	301	PHE	0	-0.039	-0.016	6.217	0.207	0.207	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.942	0.947	8.225	-0.122	-0.122	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.865	-0.925	11.764	0.342	0.342	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.067	-0.041	9.902	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.021	-0.008	10.705	-0.032	-0.032	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.826	-0.899	13.441	0.118	0.118	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.788	0.895	14.166	-0.412	-0.412	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.868	0.918	14.938	-0.322	-0.322	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.033	-0.019	17.027	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.858	0.913	19.031	-0.202	-0.202	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.903	-0.948	18.185	0.275	0.275	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.013	-0.013	19.469	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	313	ILE	0	0.005	0.012	22.809	-0.014	-0.014	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.818	0.885	25.050	-0.151	-0.151	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.848	-0.900	26.157	0.131	0.131	0.000	0.000	0.000	0.000
316	A	316	ASN	0	-0.047	-0.040	26.939	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.815	-0.922	29.006	0.076	0.076	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.116	-0.058	30.584	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	319	ILE	0	-0.086	-0.030	30.413	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	TYR	0	-0.038	-0.006	29.648	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	321	HIS	0	-0.027	-0.014	30.782	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.844	-0.908	28.354	0.088	0.088	0.000	0.000	0.000	0.000
323	A	323	SER	0	-0.060	-0.031	30.153	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.034	0.013	24.737	0.004	0.004	0.000	0.000	0.000	0.000
325	A	325	PRO	0	-0.059	-0.031	25.017	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	326	ALA	0	0.005	0.005	25.231	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.003	-0.006	23.121	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.003	0.022	18.943	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	GLN	0	0.016	0.003	22.065	-0.020	-0.020	0.000	0.000	0.000	0.000
330	A	330	VAL	0	0.077	0.032	17.124	0.011	0.011	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.841	-0.904	18.444	-0.083	-0.083	0.000	0.000	0.000	0.000
332	A	332	SER	0	-0.059	-0.026	20.317	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.061	-0.009	14.241	0.006	0.006	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.933	0.955	17.285	-0.035	-0.035	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.020	0.000	15.510	0.015	0.015	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.042	-0.019	14.882	0.015	0.015	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.767	-0.891	14.305	-0.284	-0.284	0.000	0.000	0.000	0.000
338	A	338	ALA	0	-0.034	-0.015	14.216	0.037	0.037	0.000	0.000	0.000	0.000
339	A	339	ILE	0	-0.051	-0.009	13.452	0.014	0.014	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.922	0.953	17.157	0.117	0.117	0.000	0.000	0.000	0.000
341	A	341	SER	0	0.067	0.036	20.970	0.005	0.005	0.000	0.000	0.000	0.000
342	A	342	PRO	0	-0.048	0.002	22.413	0.017	0.017	0.000	0.000	0.000	0.000
343	A	343	THR	0	0.004	-0.012	25.792	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	344	TRP	0	0.107	0.042	28.169	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.830	-0.913	29.248	-0.116	-0.116	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.957	0.970	29.985	0.097	0.097	0.000	0.000	0.000	0.000
347	A	347	ILE	0	-0.064	-0.017	25.361	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.006	-0.001	29.325	0.002	0.002	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.959	-0.983	32.623	-0.076	-0.076	0.000	0.000	0.000	0.000
350	A	350	PRO	0	-0.034	-0.022	31.920	0.006	0.006	0.000	0.000	0.000	0.000
351	A	351	TYR	0	0.014	0.005	30.865	0.003	0.003	0.000	0.000	0.000	0.000
352	A	352	MET	0	-0.032	0.004	36.312	0.003	0.003	0.000	0.000	0.000	0.000
353	A	353	GLN	0	0.033	0.026	38.970	0.005	0.005	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.843	-0.925	40.526	-0.057	-0.057	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.042	-0.019	38.845	0.003	0.003	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.010	0.009	42.056	0.002	0.002	0.000	0.000	0.000	0.000
357	A	357	ASN	0	-0.073	-0.053	44.792	0.005	0.005	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.823	0.923	42.759	0.064	0.064	0.000	0.000	0.000	0.000
359	A	359	TYR	0	0.003	-0.010	42.504	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.746	-0.851	47.435	-0.049	-0.049	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.016	-0.009	49.941	0.001	0.001	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.002	0.004	47.533	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.023	-0.021	43.659	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.851	0.901	50.515	0.044	0.044	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.004	0.024	53.914	0.002	0.002	0.000	0.000	0.000	0.000
366	A	366	ILE	0	-0.047	-0.027	49.610	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	ILE	0	-0.023	0.005	52.279	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:1:MET)