FMO DATABASE

FMODB ID: ZYJGN

Calculation Name: 1J5W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J5W

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WY59

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4269702.012915
FMO2-HF: Nuclear repulsion	4154519.891336
FMO2-HF: Total energy	-115182.121578
FMO2-MP2: Total energy	-115521.582623

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.
-25.421	-22.557	15.749	-7.465	-11.147	0.004

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 : 0.016 / q_NPA : 0.000

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	0.041	0.024	3.424	2.347	3.750	0.068	-0.693	-0.778	0.002
4	A	4	GLN	0	-0.027	-0.021	5.510	0.276	0.276	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.841	-0.936	3.493	5.061	5.910	0.082	-0.349	-0.582	0.002
6	A	6	VAL	0	-0.011	-0.001	1.858	0.615	-0.860	5.371	-1.780	-2.116	-0.007
7	A	7	ILE	0	-0.014	-0.008	3.891	-1.179	-0.979	0.006	-0.077	-0.129	0.000
8	A	8	MET	0	-0.046	-0.010	7.454	-0.694	-0.694	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.981	0.986	2.462	-18.935	-21.233	7.122	-2.203	-2.620	0.024
10	A	10	LEU	0	0.033	0.027	7.668	-0.707	-0.707	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.008	0.008	9.501	-0.452	-0.452	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.895	-0.946	10.684	1.981	1.981	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.026	-0.011	10.249	-0.287	-0.287	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.068	0.024	12.226	-0.199	-0.199	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.012	0.011	15.301	-0.119	-0.119	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.101	-0.064	14.625	-0.125	-0.125	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.865	0.940	15.025	-0.473	-0.473	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.061	-0.041	18.396	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.079	-0.016	18.309	-0.071	-0.071	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.005	-0.008	19.962	0.058	0.058	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.019	-0.022	15.805	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.892	-0.938	19.018	0.303	0.303	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.042	-0.036	18.192	0.057	0.057	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.042	-0.010	16.972	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.062	-0.081	19.777	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.910	-0.954	22.908	0.184	0.184	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.046	-0.013	25.028	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.966	-0.978	24.815	0.061	0.061	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.002	-0.003	22.312	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.022	0.011	23.127	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.010	-0.008	20.568	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.066	0.024	19.697	0.024	0.024	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.014	-0.029	20.552	0.019	0.019	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.044	-0.036	23.720	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.082	0.076	21.303	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.029	0.019	24.807	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.021	0.007	23.650	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.028	-0.008	22.620	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.012	-0.007	25.308	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.018	-0.015	28.645	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.009	0.020	27.508	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.001	-0.015	26.883	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.056	-0.024	29.051	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.925	0.975	29.580	-0.180	-0.180	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.891	0.953	32.921	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.002	-0.001	33.734	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.028	-0.025	28.742	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	TRP	0	-0.020	-0.022	25.544	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.924	0.975	22.210	-0.290	-0.290	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.003	0.023	20.939	0.029	0.029	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.045	0.020	15.584	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.007	-0.001	15.961	0.033	0.033	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.054	0.035	12.067	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.026	0.000	14.718	0.017	0.017	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.057	-0.013	16.484	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.037	-0.024	17.804	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.928	0.963	20.014	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.899	0.940	20.968	0.188	0.188	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.022	0.020	24.412	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.012	-0.015	26.925	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.858	-0.909	21.691	-0.271	-0.271	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.016	-0.036	24.532	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.910	0.932	25.650	0.111	0.111	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.003	0.015	23.523	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.028	0.008	28.239	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-1.004	-0.990	26.840	-0.240	-0.240	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.052	0.015	20.341	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.012	-0.004	20.079	0.022	0.022	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.017	-0.001	16.688	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.834	0.972	18.304	0.248	0.248	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.029	0.010	15.173	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.071	-0.060	19.688	0.030	0.030	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.910	0.935	18.115	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.000	0.020	14.142	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.035	-0.022	11.569	0.090	0.090	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.084	0.063	12.652	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.024	-0.036	11.196	0.085	0.085	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.032	-0.050	13.325	-0.125	-0.125	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.007	0.004	15.221	0.088	0.088	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.010	-0.002	17.901	-0.059	-0.059	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.040	-0.021	19.456	0.041	0.041	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.906	1.005	23.435	-0.133	-0.133	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.024	-0.051	27.219	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.026	-0.016	25.565	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.059	-0.008	21.674	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.920	-0.970	24.732	0.022	0.022	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.016	0.005	21.930	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.041	0.009	20.789	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.017	-0.002	18.892	0.020	0.020	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.863	-0.934	17.163	-0.134	-0.134	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.005	-0.006	15.843	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.009	-0.003	13.331	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.032	0.040	12.846	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.864	-0.925	11.235	0.198	0.198	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.070	-0.055	10.031	0.051	0.051	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.017	-0.010	8.299	0.077	0.077	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.771	-0.871	6.675	-1.075	-1.075	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.084	-0.033	6.132	0.039	0.039	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.086	-0.046	3.701	0.785	1.241	0.005	-0.074	-0.387	0.000
100	A	100	GLY	0	-0.047	-0.014	2.651	-5.602	-4.512	1.816	-1.164	-1.742	-0.014
101	A	101	ILE	0	-0.024	-0.009	3.627	-0.133	-0.100	0.008	0.105	-0.146	0.000
102	A	102	ASN	0	-0.020	-0.024	6.923	0.452	0.452	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.004	-0.020	9.895	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.782	0.888	12.334	0.643	0.643	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.930	-0.964	9.974	-1.099	-1.099	0.000	0.000	0.000	0.000
106	A	106	HIS	0	0.048	0.112	7.344	-0.114	-0.114	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.940	-0.939	12.455	-0.605	-0.605	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.045	0.027	11.424	-0.053	-0.053	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.913	0.960	15.439	0.586	0.586	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.008	0.003	17.457	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.018	-0.010	20.766	0.013	0.013	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.986	-0.998	23.656	-0.156	-0.156	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.795	-0.904	24.867	-0.197	-0.197	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.113	-0.064	26.862	0.033	0.033	0.000	0.000	0.000	0.000
115	A	115	TRP	0	0.079	0.050	23.756	0.015	0.015	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.904	-0.966	27.154	-0.061	-0.061	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.012	-0.008	27.212	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.056	0.013	29.219	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.055	-0.035	30.644	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.046	0.024	27.381	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.022	-0.018	31.684	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.035	-0.015	29.490	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	TRP	0	0.050	0.034	29.792	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.003	-0.019	28.506	0.017	0.017	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.005	0.024	28.498	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.016	0.003	24.843	0.019	0.019	0.000	0.000	0.000	0.000
127	A	127	TRP	0	-0.027	-0.003	21.742	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.786	-0.840	20.028	-0.309	-0.309	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.042	-0.032	14.929	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	TRP	0	-0.116	-0.091	16.470	-0.071	-0.071	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.005	-0.014	9.189	0.014	0.014	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.896	-0.967	13.104	-1.250	-1.250	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.043	-0.019	14.993	0.022	0.022	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.030	-0.016	12.804	0.051	0.051	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.922	-0.940	15.430	-0.425	-0.425	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.015	11.196	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.027	-0.017	13.248	0.013	0.013	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.017	0.019	15.584	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.013	-0.023	18.442	0.050	0.050	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.037	-0.001	20.404	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.004	0.010	23.706	0.021	0.021	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.042	-0.026	24.387	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.006	-0.010	28.605	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.043	-0.031	31.663	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.046	0.040	28.927	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.039	0.015	31.928	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.087	-0.052	34.356	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.081	-0.035	35.732	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.027	0.012	35.006	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.058	-0.018	32.880	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.898	0.945	34.993	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.910	-0.954	31.886	0.061	0.061	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.044	0.020	28.596	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.055	-0.011	26.940	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.029	0.025	20.901	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.773	-0.857	20.352	0.036	0.036	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.033	-0.002	15.537	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.014	0.017	15.957	0.031	0.031	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.030	0.001	10.358	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.019	0.017	12.356	0.122	0.122	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.033	-0.036	7.812	-0.159	-0.159	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.729	-0.837	7.816	-0.585	-0.585	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.909	0.952	9.282	0.322	0.322	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.041	0.026	5.075	-0.198	-0.198	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.013	-0.008	4.738	-0.825	-0.761	-0.001	-0.007	-0.056	0.000
166	A	166	MET	0	-0.038	-0.016	5.661	-0.584	-0.584	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.037	-0.097	7.227	-0.090	-0.090	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.033	-0.024	2.638	-2.349	-0.495	1.272	-0.935	-2.192	-0.004
169	A	169	GLN	0	-0.071	-0.046	3.989	0.010	0.698	0.000	-0.288	-0.399	0.001
170	A	170	GLY	0	0.000	0.019	5.813	0.522	0.522	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.071	-0.018	9.147	0.344	0.344	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.853	-0.936	11.111	-0.969	-0.969	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.039	-0.028	14.175	0.134	0.134	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.079	0.019	12.202	-0.086	-0.086	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.047	-0.040	12.659	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.894	-0.960	13.020	-0.555	-0.555	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.045	0.003	7.459	-0.109	-0.109	0.000	0.000	0.000	0.000
178	A	178	GLN	0	0.018	0.018	6.800	0.212	0.212	0.000	0.000	0.000	0.000
179	A	179	TRP	0	0.002	-0.022	7.030	-0.384	-0.384	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.020	-0.017	7.920	0.373	0.373	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.928	-0.971	9.022	0.298	0.298	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.076	-0.046	10.079	-0.073	-0.073	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.015	0.016	12.123	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.913	0.975	11.515	0.603	0.603	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.018	-0.045	11.457	0.146	0.146	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.000	-0.019	13.526	0.084	0.084	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.883	-0.925	16.143	-0.136	-0.136	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.079	-0.026	15.879	0.051	0.051	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.021	-0.035	14.479	0.041	0.041	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.011	0.029	18.944	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.903	-0.972	20.756	-0.085	-0.085	0.000	0.000	0.000	0.000
192	A	192	ASN	0	0.008	0.019	21.083	0.026	0.026	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.800	-0.884	19.774	-0.163	-0.163	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.940	0.986	22.842	0.198	0.198	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.845	-0.918	25.956	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.045	-0.032	25.077	0.014	0.014	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.037	-0.013	25.428	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.044	0.037	27.786	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.036	-0.003	29.657	0.011	0.011	0.000	0.000	0.000	0.000
200	A	200	ASN	0	-0.027	-0.057	26.407	0.019	0.019	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.048	-0.034	27.831	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.983	-1.003	32.821	-0.095	-0.095	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.909	-0.955	34.499	-0.042	-0.042	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.057	0.013	33.594	0.009	0.009	0.000	0.000	0.000	0.000
205	A	205	ASN	0	0.012	-0.013	35.603	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.078	0.032	38.518	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.009	0.006	39.978	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.065	-0.035	38.348	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.058	0.028	35.333	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.019	-0.009	38.891	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.945	0.990	41.617	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	HIS	0	-0.005	-0.013	37.707	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.003	0.005	36.326	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.828	-0.916	39.526	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.947	-0.978	42.234	0.024	0.024	0.000	0.000	0.000	0.000
216	A	216	TYR	0	0.032	-0.010	36.212	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.778	-0.878	39.981	0.009	0.009	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.928	0.965	41.246	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.892	-0.922	40.854	0.047	0.047	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.002	-0.003	37.428	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	TYR	0	0.003	-0.007	40.628	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.880	0.929	43.799	-0.047	-0.047	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.052	-0.040	40.012	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.014	0.006	39.653	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.920	-0.965	42.080	0.035	0.035	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.813	0.925	45.101	-0.054	-0.054	0.000	0.000	0.000	0.000
227	A	227	ASN	0	0.049	0.011	42.988	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.040	-0.007	40.528	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	TYR	0	0.055	0.004	34.880	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.023	0.028	32.481	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.022	0.005	34.438	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.005	0.005	36.519	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.010	-0.052	28.303	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.765	-0.842	31.340	0.109	0.109	0.000	0.000	0.000	0.000
235	A	235	TYR	0	-0.035	-0.030	33.094	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.034	0.000	32.567	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.017	0.013	28.019	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.921	0.953	30.916	-0.081	-0.081	0.000	0.000	0.000	0.000
239	A	239	CYS	0	-0.050	0.002	33.037	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.014	-0.010	29.373	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	241	HIS	0	0.060	0.029	27.096	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.019	-0.034	30.495	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.046	-0.026	32.744	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.031	0.002	28.104	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.012	0.019	29.538	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.021	-0.004	32.284	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.929	-0.968	32.495	-0.091	-0.091	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.020	0.012	30.321	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.851	0.935	32.294	0.049	0.049	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.106	-0.040	35.454	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ALA	0	-0.011	0.000	37.376	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.009	-0.001	36.570	0.006	0.006	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.000	-0.002	40.458	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.084	0.027	40.205	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.016	0.014	41.877	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	0.094	0.057	42.386	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.960	0.980	33.069	0.090	0.090	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.012	0.003	38.147	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.054	-0.043	40.084	0.005	0.005	0.000	0.000	0.000	0.000
260	A	260	TYR	0	0.014	0.006	37.384	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.029	0.024	34.581	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.916	0.946	36.729	0.040	0.040	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.739	0.849	39.648	0.010	0.010	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.041	0.022	33.354	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	GLN	0	0.004	0.016	35.731	0.006	0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.089	-0.053	36.698	0.005	0.005	0.000	0.000	0.000	0.000
267	A	267	MET	0	-0.014	0.013	37.382	0.006	0.006	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.069	0.035	33.976	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.956	0.970	35.823	0.006	0.006	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.878	0.945	38.300	-0.032	-0.032	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.046	0.016	35.883	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.037	0.028	35.580	0.008	0.008	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.894	0.959	36.677	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.011	0.017	39.986	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	PHE	0	-0.010	-0.010	34.216	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.030	-0.027	36.730	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.966	-0.988	39.490	0.049	0.049	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.015	-0.008	39.896	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.046	-0.001	36.051	0.012	0.012	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.075	-0.050	39.805	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	ASN	0	0.033	0.035	42.801	-0.005	-0.005	0.000	0.000	0.000	0.000

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