FMO DATABASE

FMODB ID: VQ851

Calculation Name: 1ZBS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZBS

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MVG4

Base Structure: X-ray

Registration Date: 2023-09-20

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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3700292.112393
FMO2-HF: Nuclear repulsion	3591380.708965
FMO2-HF: Total energy	-108911.403428
FMO2-MP2: Total energy	-109225.703261

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.
-35.756	-24.973	23.55	-11.967	-22.365	-0.047

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 : -0.044 / q_NPA : -0.015

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	LEU	0	-0.019	-0.009	3.752	-0.364	1.977	-0.010	-1.244	-1.087	0.002
4	A	4	ILE	0	-0.003	-0.003	6.368	0.145	0.145	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.014	0.001	9.206	0.314	0.314	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.899	-0.952	12.536	-0.397	-0.397	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.057	-0.038	15.806	0.102	0.102	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.098	0.040	18.828	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.014	-0.007	22.257	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.101	-0.090	23.945	0.027	0.027	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.972	0.997	19.319	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.009	-0.005	15.438	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.826	-0.908	14.172	0.110	0.110	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.050	0.018	10.126	-0.163	-0.163	0.000	0.000	0.000	0.000
15	A	15	CYS	0	0.016	-0.001	6.879	0.464	0.464	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.029	0.021	2.738	-0.568	-0.988	3.586	-0.755	-2.411	-0.002
17	A	17	ALA	0	0.039	0.014	3.859	1.388	1.895	0.004	-0.118	-0.393	0.000
18	A	18	LYS	1	0.942	0.947	2.425	-17.438	-12.886	4.194	-3.425	-5.321	-0.015
19	A	19	GLU	-1	-0.926	-0.955	3.572	0.581	0.692	0.023	0.025	-0.160	0.000
20	A	20	GLY	0	0.029	0.017	6.316	0.196	0.196	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.903	0.962	7.074	-0.681	-0.681	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.020	0.015	6.114	0.309	0.309	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.037	-0.039	2.884	-0.802	-0.050	1.160	-0.343	-1.569	-0.001
24	A	24	GLY	0	-0.041	-0.021	6.506	0.202	0.202	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.873	0.924	7.625	-0.666	-0.666	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.014	0.014	7.343	0.089	0.089	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.020	0.003	12.728	-0.126	-0.126	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.024	0.040	15.905	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.047	-0.047	17.605	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.007	0.004	20.074	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.070	0.019	16.611	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.047	0.026	20.652	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.018	0.017	21.341	0.024	0.024	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.046	-0.038	23.913	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.085	-0.046	26.649	0.031	0.031	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.033	0.022	23.665	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.890	-0.951	26.713	-0.194	-0.194	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.903	0.912	22.945	0.332	0.332	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.004	-0.022	23.153	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.837	-0.894	24.353	-0.132	-0.132	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.033	-0.005	19.723	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.901	-0.954	19.870	-0.314	-0.314	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.073	-0.016	20.025	0.019	0.019	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.091	0.063	19.545	0.027	0.027	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.029	0.003	14.970	0.032	0.032	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.925	0.956	14.989	0.232	0.232	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.067	-0.046	16.779	0.054	0.054	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.883	-0.946	16.972	0.039	0.039	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.024	-0.004	11.165	0.073	0.073	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.021	-0.003	10.884	0.137	0.137	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.042	-0.007	11.771	0.194	0.194	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.008	0.017	11.872	0.121	0.121	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.038	-0.011	5.579	0.334	0.334	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.038	-0.030	7.826	0.604	0.604	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.008	-0.011	7.066	0.019	0.019	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.921	0.986	2.913	-7.991	-8.570	5.395	-1.406	-3.411	0.007
57	A	57	ALA	0	0.059	-0.001	4.372	-0.832	-0.529	0.008	-0.094	-0.216	0.000
58	A	58	SER	0	0.029	0.020	6.821	-0.571	-0.571	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.071	-0.040	2.136	-0.786	-0.613	3.909	-1.370	-2.713	-0.002
60	A	60	ILE	0	-0.011	-0.003	2.098	-12.213	-10.395	5.250	-2.943	-4.124	-0.036
61	A	61	ARG	1	0.900	0.952	3.262	5.214	6.265	0.032	-0.279	-0.803	0.000
62	A	62	ALA	0	0.022	0.000	5.019	1.364	1.538	-0.001	-0.015	-0.157	0.000
63	A	63	VAL	0	0.004	-0.010	6.465	-1.180	-1.180	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.007	0.001	7.579	0.146	0.146	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.005	-0.006	11.632	0.110	0.110	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.006	-0.012	13.453	0.054	0.054	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.077	0.035	17.042	0.049	0.049	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.023	0.008	20.023	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.005	-0.017	23.803	0.010	0.010	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.034	0.004	19.673	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.001	0.001	23.133	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.050	0.007	24.962	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.009	-0.001	26.033	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.934	0.959	25.671	0.252	0.252	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.027	0.031	21.226	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.008	-0.012	20.780	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.019	0.031	21.964	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.046	0.010	17.160	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.042	-0.021	16.746	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.822	-0.909	16.811	-0.475	-0.475	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.014	0.013	18.229	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.035	-0.042	12.415	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.943	-0.965	13.403	-1.006	-1.006	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.000	0.005	14.867	0.029	0.029	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.103	-0.032	10.417	0.133	0.133	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.089	-0.052	7.817	0.094	0.094	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.063	0.042	11.212	-0.196	-0.196	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.041	-0.022	10.728	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	89	CYS	0	-0.092	-0.012	7.633	-0.397	-0.397	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.875	-0.925	8.534	-1.736	-1.736	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.889	0.946	9.483	1.924	1.924	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.034	0.020	10.377	-0.435	-0.435	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.923	-0.965	12.935	-1.015	-1.015	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.021	-0.017	14.613	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.008	-0.003	17.348	0.062	0.062	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.013	0.007	19.280	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.783	-0.913	19.941	-0.313	-0.313	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.060	-0.020	21.023	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.014	-0.001	19.394	0.013	0.013	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.041	0.018	17.766	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.010	-0.015	18.392	0.009	0.009	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.040	0.012	20.855	0.021	0.021	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.934	0.965	15.871	0.725	0.725	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.078	-0.018	17.248	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.049	-0.029	18.149	0.037	0.037	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.042	-0.010	21.734	0.029	0.029	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.005	0.016	18.680	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.999	-0.997	19.396	-0.336	-0.336	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.025	-0.007	21.311	0.022	0.022	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.824	-0.909	24.948	-0.176	-0.176	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.003	-0.013	27.829	0.015	0.015	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.022	0.003	28.655	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.008	0.017	24.937	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.038	-0.033	26.986	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.010	-0.002	23.640	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.026	0.004	26.889	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.004	0.002	26.866	0.012	0.012	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.024	-0.007	27.466	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.036	0.018	28.672	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.074	-0.090	29.265	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.022	-0.003	27.164	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.037	0.017	29.363	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	CYS	0	-0.028	0.004	25.721	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.024	0.016	29.282	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.018	-0.010	21.232	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.793	-0.912	26.321	-0.269	-0.269	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.044	0.028	24.173	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.812	0.910	17.611	0.460	0.460	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.982	-1.005	21.690	-0.417	-0.417	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.025	-0.024	24.133	0.029	0.029	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.940	0.980	26.616	0.236	0.236	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.028	-0.013	30.192	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.012	-0.015	28.261	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.011	0.037	31.792	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.016	-0.014	33.022	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.040	0.040	30.767	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.005	-0.019	33.838	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.018	0.029	34.115	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.056	0.010	34.928	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.043	-0.017	36.481	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.033	-0.033	39.174	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.021	0.020	37.785	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.900	-0.953	32.892	-0.109	-0.109	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.720	-0.844	34.944	-0.082	-0.082	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.017	0.033	34.786	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.026	-0.014	32.125	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.032	-0.007	31.758	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.008	0.005	33.195	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.040	-0.014	34.869	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.019	-0.008	34.764	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.057	0.038	36.999	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.904	0.941	38.489	0.061	0.061	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.044	-0.016	40.851	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.016	-0.002	41.127	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.032	0.021	41.442	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.007	0.011	44.210	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.021	-0.028	46.112	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.036	0.004	44.841	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.014	-0.009	46.765	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.848	0.934	49.811	0.022	0.022	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.027	0.024	52.203	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.075	-0.038	50.434	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.051	-0.009	45.644	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.020	-0.020	49.281	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.909	-0.963	51.678	0.012	0.012	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.094	0.069	52.166	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.039	-0.022	45.171	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.013	-0.017	47.217	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.816	-0.920	47.831	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.050	-0.026	46.530	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.020	-0.014	40.329	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.033	-0.034	43.631	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.008	-0.005	45.159	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.934	-0.948	39.188	0.039	0.039	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.047	-0.036	36.738	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.017	0.012	41.305	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.037	-0.018	40.640	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.047	0.022	44.955	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.036	0.000	46.888	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.002	-0.015	47.881	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.810	-0.900	44.271	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.016	-0.005	42.972	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.044	-0.021	43.550	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.895	-0.953	43.371	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.029	-0.032	39.533	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.040	-0.020	39.917	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.058	-0.043	41.222	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.915	0.960	42.907	0.023	0.023	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.917	0.991	38.461	0.018	0.018	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.001	0.005	34.257	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.019	-0.018	29.663	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.084	0.049	33.874	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.016	0.005	30.838	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.931	0.964	27.249	0.083	0.083	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.019	0.020	32.134	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.001	-0.007	35.300	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.018	-0.016	31.639	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.032	-0.006	32.364	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.007	0.016	33.373	0.008	0.008	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.015	-0.004	32.495	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.036	0.002	31.945	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.041	0.044	34.514	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.003	0.001	37.373	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.018	0.002	34.737	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.061	-0.032	35.913	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	HIS	1	0.894	0.948	38.639	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.013	0.001	37.034	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.909	-0.947	41.568	0.020	0.020	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.012	0.002	44.424	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.019	-0.007	45.647	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.031	0.008	46.733	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.011	0.017	41.699	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.026	0.015	40.912	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.051	-0.032	42.629	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	LEU	0	0.006	0.022	41.074	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.001	-0.012	37.394	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	217	GLN	0	-0.028	-0.006	39.283	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.003	-0.018	41.200	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.047	0.044	38.682	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.005	-0.009	34.149	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.848	-0.917	37.811	-0.057	-0.057	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.894	-0.962	40.544	-0.064	-0.064	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.027	-0.028	31.640	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.030	0.011	35.359	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.030	-0.010	37.747	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.842	0.914	39.568	0.073	0.073	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.057	-0.016	34.503	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.015	0.010	33.789	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.015	0.008	36.198	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.944	0.965	38.953	0.095	0.095	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.004	-0.003	32.461	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.109	-0.056	37.101	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.804	0.875	33.635	0.137	0.137	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.024	-0.002	36.034	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.823	-0.907	36.137	-0.105	-0.105	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.049	-0.023	31.295	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.025	0.007	29.875	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.003	-0.019	30.532	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	239	HIS	0	0.073	0.091	25.645	0.018	0.018	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.000	-0.022	26.967	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	241	ILE	0	0.042	0.015	20.801	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.029	0.020	23.591	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.008	-0.023	24.918	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.003	0.004	26.374	0.014	0.014	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.061	0.032	27.528	0.007	0.007	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.012	-0.013	25.969	0.009	0.009	0.000	0.000	0.000	0.000
247	A	247	HIS	0	-0.027	-0.020	27.389	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.020	0.018	30.594	0.006	0.006	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.936	0.978	29.374	-0.035	-0.035	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.895	-0.958	32.274	0.011	0.011	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.016	0.002	35.660	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.002	0.002	31.208	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.012	-0.003	34.080	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.082	-0.025	36.144	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.016	0.013	38.095	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	ILE	0	0.020	0.009	33.591	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.944	0.969	37.605	0.021	0.021	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.925	0.972	40.375	0.031	0.031	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.818	0.898	40.972	0.055	0.055	0.000	0.000	0.000	0.000
260	A	260	GLY	0	-0.029	-0.009	42.521	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.010	0.011	37.119	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	THR	0	0.022	-0.003	35.356	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.040	-0.017	30.472	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	264	GLY	0	-0.006	0.003	29.346	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.052	-0.069	25.480	0.008	0.008	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.018	0.019	26.427	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.024	0.016	20.088	0.022	0.022	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.015	-0.008	21.928	-0.024	-0.024	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.012	-0.009	16.781	-0.021	-0.021	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.105	0.057	16.732	0.029	0.029	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.014	-0.002	10.170	-0.051	-0.051	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.887	-0.964	12.863	0.103	0.103	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.026	0.011	13.868	-0.029	-0.029	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.004	-0.025	12.286	-0.061	-0.061	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.043	-0.013	8.353	-0.235	-0.235	0.000	0.000	0.000	0.000
276	A	276	GLN	0	0.043	0.007	9.733	-0.141	-0.141	0.000	0.000	0.000	0.000
277	A	277	TYR	0	0.053	0.030	12.238	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	278	HIS	0	-0.007	0.029	8.744	0.147	0.147	0.000	0.000	0.000	0.000
279	A	279	HIS	0	-0.025	0.002	8.365	-0.423	-0.423	0.000	0.000	0.000	0.000
280	A	280	ASN	0	-0.026	-0.017	9.461	0.114	0.114	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.050	-0.031	12.184	0.133	0.133	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.004	0.016	8.707	-0.312	-0.312	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.007	-0.003	11.273	-0.088	-0.088	0.000	0.000	0.000	0.000

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