FMO DATABASE

FMODB ID: 8996Y

Calculation Name: 5FPW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FPW

Chain ID: A

ChEMBL ID:

UniProt ID: B2C331

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptHSide
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	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4260564.559928
FMO2-HF: Nuclear repulsion	4144475.826411
FMO2-HF: Total energy	-116088.733517
FMO2-MP2: Total energy	-116422.593818

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:8:ALA)

Summations of interaction energy for fragment #1(A:8:ALA)

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.
-0.944	1.751	0.789	-1.208	-2.275	-0.001

Interaction energy analysis for fragmet #1(A:8:ALA)

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 : -0.012

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	10	VAL	0	0.009	0.018	3.777	-2.270	-0.849	-0.007	-0.671	-0.743	0.000
4	A	11	LEU	0	-0.034	-0.006	6.448	0.346	0.346	0.000	0.000	0.000	0.000
5	A	12	THR	0	0.033	0.006	6.796	0.216	0.216	0.000	0.000	0.000	0.000
6	A	13	LYS	1	0.923	0.932	9.278	-0.132	-0.132	0.000	0.000	0.000	0.000
7	A	14	THR	0	0.026	0.009	11.667	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	15	PHE	0	-0.004	0.009	10.141	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	16	VAL	0	0.037	0.006	12.184	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.851	-0.900	14.661	0.016	0.016	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.902	0.935	15.115	0.234	0.234	0.000	0.000	0.000	0.000
12	A	19	ILE	0	-0.022	-0.008	13.858	0.004	0.004	0.000	0.000	0.000	0.000
13	A	20	ASN	0	-0.016	-0.025	17.648	0.006	0.006	0.000	0.000	0.000	0.000
14	A	21	GLN	0	-0.048	-0.009	20.111	0.012	0.012	0.000	0.000	0.000	0.000
15	A	22	LEU	0	-0.015	0.004	18.337	0.007	0.007	0.000	0.000	0.000	0.000
16	A	23	ASN	0	-0.043	-0.022	21.364	0.013	0.013	0.000	0.000	0.000	0.000
17	A	24	GLY	0	0.007	0.004	23.493	0.006	0.006	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.015	0.012	25.022	0.009	0.009	0.000	0.000	0.000	0.000
19	A	26	MET	0	-0.053	-0.002	26.146	0.001	0.001	0.000	0.000	0.000	0.000
20	A	27	TRP	0	-0.035	-0.028	17.617	0.004	0.004	0.000	0.000	0.000	0.000
21	A	28	LYS	1	0.968	0.997	22.059	0.030	0.030	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.007	0.005	16.936	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	30	VAL	0	-0.038	-0.040	17.543	0.028	0.028	0.000	0.000	0.000	0.000
24	A	31	TYR	0	0.024	0.008	9.548	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	32	ASN	0	-0.043	-0.025	13.991	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	33	GLY	0	0.025	0.013	15.718	0.002	0.002	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.858	0.922	15.223	0.097	0.097	0.000	0.000	0.000	0.000
28	A	35	MET	0	-0.031	-0.013	11.923	0.006	0.006	0.000	0.000	0.000	0.000
29	A	36	GLN	0	-0.040	0.002	10.743	-0.126	-0.126	0.000	0.000	0.000	0.000
30	A	37	ASN	0	-0.007	-0.023	7.956	0.105	0.105	0.000	0.000	0.000	0.000
31	A	38	ILE	0	-0.018	0.024	6.718	0.054	0.054	0.000	0.000	0.000	0.000
32	A	39	THR	0	0.008	-0.044	2.368	-1.280	-0.750	0.744	-0.372	-0.902	-0.001
33	A	40	PHE	0	0.024	0.002	3.079	0.594	1.261	0.053	-0.163	-0.557	0.000
34	A	41	ALA	0	-0.033	-0.015	4.688	0.439	0.516	-0.001	-0.002	-0.073	0.000
35	A	42	GLU	-1	-0.807	-0.878	5.971	-0.109	-0.109	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.024	0.012	7.670	0.152	0.152	0.000	0.000	0.000	0.000
37	A	44	LYS	1	0.840	0.906	9.276	0.668	0.668	0.000	0.000	0.000	0.000
38	A	45	ARG	1	0.837	0.913	11.090	0.271	0.271	0.000	0.000	0.000	0.000
39	A	46	LEU	0	0.031	0.022	13.110	0.052	0.052	0.000	0.000	0.000	0.000
40	A	47	THR	0	-0.049	-0.016	14.350	0.024	0.024	0.000	0.000	0.000	0.000
41	A	48	GLY	0	-0.032	-0.017	16.698	0.022	0.022	0.000	0.000	0.000	0.000
42	A	49	ALA	0	-0.024	0.003	18.839	0.024	0.024	0.000	0.000	0.000	0.000
43	A	50	TRP	0	-0.051	-0.018	20.146	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	51	ILE	0	0.051	0.003	24.285	0.012	0.012	0.000	0.000	0.000	0.000
45	A	52	GLN	0	0.024	0.008	27.381	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	53	LYS	1	0.958	0.970	29.392	0.124	0.124	0.000	0.000	0.000	0.000
47	A	54	THR	0	0.023	0.018	31.763	0.002	0.002	0.000	0.000	0.000	0.000
48	A	55	SER	0	0.062	0.033	34.189	0.004	0.004	0.000	0.000	0.000	0.000
49	A	56	SER	0	0.008	0.005	35.570	0.004	0.004	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.033	-0.009	35.731	0.003	0.003	0.000	0.000	0.000	0.000
51	A	58	PRO	0	0.018	0.025	39.337	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	59	PRO	0	0.002	-0.011	40.613	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	60	VAL	0	0.061	0.037	40.997	0.003	0.003	0.000	0.000	0.000	0.000
54	A	61	ARG	1	0.858	0.915	42.748	0.051	0.051	0.000	0.000	0.000	0.000
55	A	62	PHE	0	0.019	0.025	41.916	0.001	0.001	0.000	0.000	0.000	0.000
56	A	63	THR	0	0.042	0.012	47.764	0.001	0.001	0.000	0.000	0.000	0.000
57	A	64	GLU	-1	-0.783	-0.879	50.970	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.922	-0.955	53.138	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	66	GLN	0	0.033	0.024	47.239	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.033	-0.020	47.420	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	68	ARG	1	0.813	0.880	49.714	0.030	0.030	0.000	0.000	0.000	0.000
62	A	69	THR	0	-0.043	-0.008	48.799	0.001	0.001	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.920	-0.952	48.865	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.058	-0.027	43.129	0.000	0.000	0.000	0.000	0.000	0.000
65	A	72	PRO	0	-0.001	0.012	43.136	0.000	0.000	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.773	-0.881	41.620	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	74	SER	0	-0.085	-0.055	39.544	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	75	PHE	0	0.011	0.004	38.881	0.003	0.003	0.000	0.000	0.000	0.000
69	A	76	ASP	-1	-0.743	-0.873	35.777	-0.056	-0.056	0.000	0.000	0.000	0.000
70	A	77	SER	0	0.018	-0.007	36.741	0.003	0.003	0.000	0.000	0.000	0.000
71	A	78	ALA	0	-0.041	-0.023	36.831	0.003	0.003	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.947	-0.973	38.848	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	80	LYS	1	0.849	0.940	41.769	0.040	0.040	0.000	0.000	0.000	0.000
74	A	81	TRP	0	-0.003	-0.013	41.013	0.001	0.001	0.000	0.000	0.000	0.000
75	A	82	PRO	0	0.013	0.015	41.707	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	83	ASN	0	0.007	-0.006	42.729	0.001	0.001	0.000	0.000	0.000	0.000
77	A	84	CYS	0	-0.029	0.020	40.216	0.004	0.004	0.000	0.000	0.000	0.000
78	A	85	PRO	0	-0.026	-0.010	38.229	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	86	THR	0	-0.008	-0.031	35.093	0.000	0.000	0.000	0.000	0.000	0.000
80	A	87	ILE	0	-0.028	-0.004	33.944	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	88	ARG	1	0.852	0.934	33.409	0.029	0.029	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.824	-0.860	31.362	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	90	ILE	0	0.003	0.015	25.071	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	91	ALA	0	-0.031	-0.012	25.538	0.005	0.005	0.000	0.000	0.000	0.000
85	A	92	ASP	-1	-0.754	-0.878	19.678	-0.090	-0.090	0.000	0.000	0.000	0.000
86	A	93	GLN	0	-0.024	-0.006	18.097	0.008	0.008	0.000	0.000	0.000	0.000
87	A	94	SER	0	0.042	0.006	17.954	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	95	ALA	0	0.013	-0.005	13.587	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	96	CYS	0	-0.026	-0.004	15.521	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.853	0.960	14.589	0.261	0.261	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.021	-0.015	18.057	0.008	0.008	0.000	0.000	0.000	0.000
92	A	99	SER	0	0.013	0.009	20.514	0.017	0.017	0.000	0.000	0.000	0.000
93	A	100	TRP	0	0.008	0.004	22.379	0.016	0.016	0.000	0.000	0.000	0.000
94	A	101	ALA	0	0.003	0.008	24.910	0.010	0.010	0.000	0.000	0.000	0.000
95	A	102	VAL	0	-0.003	-0.008	23.581	0.009	0.009	0.000	0.000	0.000	0.000
96	A	103	SER	0	0.024	-0.010	25.099	0.010	0.010	0.000	0.000	0.000	0.000
97	A	104	THR	0	-0.037	-0.023	27.531	0.006	0.006	0.000	0.000	0.000	0.000
98	A	105	ALA	0	0.012	0.008	29.851	0.006	0.006	0.000	0.000	0.000	0.000
99	A	106	SER	0	0.013	0.023	29.412	0.006	0.006	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.018	0.010	31.411	0.004	0.004	0.000	0.000	0.000	0.000
101	A	108	ILE	0	-0.026	-0.011	33.574	0.004	0.004	0.000	0.000	0.000	0.000
102	A	109	SER	0	-0.028	-0.027	34.120	0.005	0.005	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.735	-0.833	34.537	-0.052	-0.052	0.000	0.000	0.000	0.000
104	A	111	ARG	1	0.808	0.888	37.336	0.059	0.059	0.000	0.000	0.000	0.000
105	A	112	TYR	0	0.028	0.021	39.302	0.002	0.002	0.000	0.000	0.000	0.000
106	A	114	THR	0	-0.059	-0.047	40.298	0.002	0.002	0.000	0.000	0.000	0.000
107	A	115	VAL	0	-0.016	-0.012	43.073	0.001	0.001	0.000	0.000	0.000	0.000
108	A	116	GLY	0	-0.043	-0.027	43.981	0.001	0.001	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.001	0.018	45.416	0.001	0.001	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.038	-0.031	43.417	0.002	0.002	0.000	0.000	0.000	0.000
111	A	119	GLN	0	-0.024	-0.018	43.277	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	120	GLN	0	0.023	-0.007	40.302	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.008	0.018	39.321	0.002	0.002	0.000	0.000	0.000	0.000
114	A	122	ARG	1	0.781	0.852	34.321	0.029	0.029	0.000	0.000	0.000	0.000
115	A	123	ILE	0	0.032	0.013	33.892	0.003	0.003	0.000	0.000	0.000	0.000
116	A	124	SER	0	-0.069	-0.051	32.001	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	125	ALA	0	0.058	0.011	27.206	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	126	ALA	0	0.028	0.015	27.616	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	127	HIS	0	0.063	0.049	28.640	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.002	0.014	29.478	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	129	LEU	0	-0.018	-0.013	24.130	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	130	SER	0	-0.019	-0.019	27.317	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	131	CYS	0	-0.076	-0.039	28.967	0.005	0.005	0.000	0.000	0.000	0.000
124	A	132	CYS	0	-0.050	0.028	29.094	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	LYS	1	0.882	0.923	29.726	0.052	0.052	0.000	0.000	0.000	0.000
126	A	134	GLN	0	0.066	0.032	30.082	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	136	GLY	0	0.021	-0.005	25.921	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	137	GLY	0	-0.002	0.015	23.558	0.008	0.008	0.000	0.000	0.000	0.000
129	A	138	GLY	0	0.022	0.014	22.851	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	140	LYS	1	0.936	0.958	18.534	0.089	0.089	0.000	0.000	0.000	0.000
131	A	141	GLY	0	0.043	0.030	19.087	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	142	GLY	0	0.035	0.004	21.209	0.017	0.017	0.000	0.000	0.000	0.000
133	A	143	PHE	0	-0.025	0.006	24.655	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	144	PRO	0	0.046	0.013	26.045	0.008	0.008	0.000	0.000	0.000	0.000
135	A	145	GLY	0	0.018	0.013	28.955	0.007	0.007	0.000	0.000	0.000	0.000
136	A	146	PHE	0	-0.041	-0.021	30.376	0.006	0.006	0.000	0.000	0.000	0.000
137	A	147	ALA	0	0.037	0.004	29.944	0.006	0.006	0.000	0.000	0.000	0.000
138	A	148	TRP	0	0.026	0.013	32.027	0.008	0.008	0.000	0.000	0.000	0.000
139	A	149	ARG	1	0.917	0.958	34.926	0.069	0.069	0.000	0.000	0.000	0.000
140	A	150	TYR	0	0.037	0.019	34.494	0.005	0.005	0.000	0.000	0.000	0.000
141	A	151	TYR	0	0.010	-0.001	36.039	0.003	0.003	0.000	0.000	0.000	0.000
142	A	152	VAL	0	-0.008	0.009	37.631	0.003	0.003	0.000	0.000	0.000	0.000
143	A	153	GLU	-1	-0.925	-0.967	39.108	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	154	TYR	0	-0.037	-0.029	38.224	0.004	0.004	0.000	0.000	0.000	0.000
145	A	155	GLY	0	0.021	0.023	39.220	0.003	0.003	0.000	0.000	0.000	0.000
146	A	156	ILE	0	-0.069	-0.042	33.581	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	157	ALA	0	0.047	0.035	35.937	0.002	0.002	0.000	0.000	0.000	0.000
148	A	158	SER	0	0.072	0.030	35.958	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	159	SER	0	0.005	-0.023	32.522	0.001	0.001	0.000	0.000	0.000	0.000
150	A	160	TYR	0	-0.010	0.000	34.418	0.001	0.001	0.000	0.000	0.000	0.000
151	A	161	CYS	0	0.009	0.063	37.217	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	162	GLN	0	-0.038	-0.042	32.531	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	163	PRO	0	0.048	0.043	31.049	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	164	TYR	0	-0.065	-0.049	21.605	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	165	PRO	0	-0.003	0.000	24.948	0.004	0.004	0.000	0.000	0.000	0.000
156	A	166	PHE	0	-0.039	-0.012	20.658	0.003	0.003	0.000	0.000	0.000	0.000
157	A	167	PRO	0	0.042	0.029	20.194	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	168	HIS	1	0.897	0.934	19.801	0.024	0.024	0.000	0.000	0.000	0.000
159	A	169	CYS	0	-0.069	-0.028	14.578	0.009	0.009	0.000	0.000	0.000	0.000
160	A	170	GLU	-1	-0.870	-0.917	11.125	0.175	0.175	0.000	0.000	0.000	0.000
161	A	185	ASN	0	0.021	-0.002	14.077	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	186	PHE	0	0.010	0.001	15.975	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	187	ASP	-1	-0.919	-0.948	18.997	-0.068	-0.068	0.000	0.000	0.000	0.000
164	A	188	THR	0	-0.026	-0.025	21.235	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	189	PRO	0	0.017	0.025	23.854	0.006	0.006	0.000	0.000	0.000	0.000
166	A	190	LYS	1	0.946	0.959	26.817	0.022	0.022	0.000	0.000	0.000	0.000
167	A	192	GLN	0	0.003	0.000	32.577	0.003	0.003	0.000	0.000	0.000	0.000
168	A	193	ALA	0	0.050	0.020	35.373	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	194	THR	0	0.025	0.007	38.057	0.001	0.001	0.000	0.000	0.000	0.000
170	A	196	THR	0	0.027	0.008	32.844	0.001	0.001	0.000	0.000	0.000	0.000
171	A	197	ASP	-1	-0.818	-0.881	35.774	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	198	LYS	1	0.814	0.883	36.605	0.015	0.015	0.000	0.000	0.000	0.000
173	A	199	SER	0	-0.037	-0.024	41.421	0.000	0.000	0.000	0.000	0.000	0.000
174	A	200	ILE	0	-0.010	0.007	39.619	0.000	0.000	0.000	0.000	0.000	0.000
175	A	201	PRO	0	0.012	0.004	42.350	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	202	LEU	0	-0.009	-0.034	37.925	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	203	VAL	0	-0.004	0.004	41.597	0.000	0.000	0.000	0.000	0.000	0.000
178	A	204	LYS	1	0.813	0.903	38.328	0.039	0.039	0.000	0.000	0.000	0.000
179	A	205	TYR	0	0.019	0.005	39.819	0.002	0.002	0.000	0.000	0.000	0.000
180	A	206	ARG	1	0.829	0.898	40.025	0.035	0.035	0.000	0.000	0.000	0.000
181	A	207	GLY	0	0.001	0.006	41.140	0.001	0.001	0.000	0.000	0.000	0.000
182	A	208	SER	0	0.014	-0.010	42.060	0.000	0.000	0.000	0.000	0.000	0.000
183	A	209	ALA	0	-0.018	-0.012	43.246	0.000	0.000	0.000	0.000	0.000	0.000
184	A	210	THR	0	-0.056	-0.041	37.586	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	211	TYR	0	-0.050	-0.047	38.840	0.002	0.002	0.000	0.000	0.000	0.000
186	A	212	LEU	0	-0.041	-0.015	34.865	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	213	LEU	0	-0.039	-0.014	35.642	0.004	0.004	0.000	0.000	0.000	0.000
188	A	214	LEU	0	0.010	-0.017	35.467	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	215	HIS	0	-0.022	-0.005	37.184	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	216	GLY	0	0.029	0.033	35.070	0.002	0.002	0.000	0.000	0.000	0.000
191	A	217	GLU	-1	-0.799	-0.903	35.861	-0.067	-0.067	0.000	0.000	0.000	0.000
192	A	218	GLU	-1	-0.792	-0.914	36.853	-0.053	-0.053	0.000	0.000	0.000	0.000
193	A	219	ASP	-1	-0.807	-0.911	38.540	-0.061	-0.061	0.000	0.000	0.000	0.000
194	A	220	TYR	0	-0.083	-0.066	30.826	0.003	0.003	0.000	0.000	0.000	0.000
195	A	221	LYS	1	0.823	0.912	37.207	0.061	0.061	0.000	0.000	0.000	0.000
196	A	222	ARG	1	0.888	0.936	39.558	0.048	0.048	0.000	0.000	0.000	0.000
197	A	223	GLU	-1	-0.734	-0.834	38.745	-0.052	-0.052	0.000	0.000	0.000	0.000
198	A	224	LEU	0	-0.067	-0.021	35.241	0.002	0.002	0.000	0.000	0.000	0.000
199	A	225	TYR	0	0.019	0.011	39.367	0.003	0.003	0.000	0.000	0.000	0.000
200	A	226	PHE	0	-0.031	-0.016	42.752	0.003	0.003	0.000	0.000	0.000	0.000
201	A	227	ASN	0	-0.028	-0.022	41.537	0.004	0.004	0.000	0.000	0.000	0.000
202	A	228	GLY	0	0.037	0.044	39.285	0.000	0.000	0.000	0.000	0.000	0.000
203	A	229	PRO	0	-0.006	-0.011	33.681	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	230	PHE	0	0.003	0.006	32.572	0.003	0.003	0.000	0.000	0.000	0.000
205	A	231	VAL	0	-0.015	0.000	28.271	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	232	ALA	0	0.049	0.037	28.746	0.004	0.004	0.000	0.000	0.000	0.000
207	A	233	VAL	0	-0.047	-0.030	23.330	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	234	PHE	0	0.010	0.013	20.944	0.006	0.006	0.000	0.000	0.000	0.000
209	A	235	TYR	0	-0.038	-0.028	19.775	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	236	VAL	0	0.020	0.011	14.652	0.004	0.004	0.000	0.000	0.000	0.000
211	A	237	TYR	0	0.014	-0.009	14.363	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	238	THR	0	0.042	0.014	9.050	0.093	0.093	0.000	0.000	0.000	0.000
213	A	239	ASP	-1	-0.699	-0.818	12.012	-0.300	-0.300	0.000	0.000	0.000	0.000
214	A	240	LEU	0	-0.011	0.002	14.629	0.048	0.048	0.000	0.000	0.000	0.000
215	A	241	PHE	0	-0.002	-0.021	12.162	0.017	0.017	0.000	0.000	0.000	0.000
216	A	242	ALA	0	0.035	0.023	13.885	0.041	0.041	0.000	0.000	0.000	0.000
217	A	243	TYR	0	-0.053	-0.022	15.501	0.047	0.047	0.000	0.000	0.000	0.000
218	A	244	LYS	1	0.875	0.945	19.098	0.060	0.060	0.000	0.000	0.000	0.000
219	A	245	SER	0	0.025	-0.013	21.603	0.011	0.011	0.000	0.000	0.000	0.000
220	A	246	GLY	0	0.003	0.004	24.548	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	247	VAL	0	-0.004	0.010	26.748	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	248	TYR	0	-0.022	-0.044	17.963	0.003	0.003	0.000	0.000	0.000	0.000
223	A	249	ARG	1	0.946	0.965	22.866	0.137	0.137	0.000	0.000	0.000	0.000
224	A	250	HIS	1	0.824	0.915	16.079	0.314	0.314	0.000	0.000	0.000	0.000
225	A	251	VAL	0	-0.050	-0.030	18.318	0.020	0.020	0.000	0.000	0.000	0.000
226	A	252	ASP	-1	-0.832	-0.913	14.947	-0.327	-0.327	0.000	0.000	0.000	0.000
227	A	253	GLY	0	-0.004	0.000	12.287	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	254	ASP	-1	-0.886	-0.941	9.446	-0.895	-0.895	0.000	0.000	0.000	0.000
229	A	255	PHE	0	-0.011	-0.014	12.090	0.015	0.015	0.000	0.000	0.000	0.000
230	A	256	LEU	0	-0.011	-0.005	9.443	-0.054	-0.054	0.000	0.000	0.000	0.000
231	A	257	GLY	0	-0.008	0.007	13.337	0.016	0.016	0.000	0.000	0.000	0.000
232	A	258	GLY	0	0.033	0.030	16.853	0.005	0.005	0.000	0.000	0.000	0.000
233	A	259	THR	0	0.016	0.001	18.752	0.005	0.005	0.000	0.000	0.000	0.000
234	A	260	ALA	0	0.005	0.003	20.848	0.009	0.009	0.000	0.000	0.000	0.000
235	A	261	VAL	0	0.011	0.024	23.232	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	262	LYS	1	0.871	0.925	25.801	0.069	0.069	0.000	0.000	0.000	0.000
237	A	263	VAL	0	-0.011	0.002	29.249	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	264	VAL	0	0.030	-0.001	31.320	0.005	0.005	0.000	0.000	0.000	0.000
239	A	265	GLY	0	0.053	0.033	33.545	0.006	0.006	0.000	0.000	0.000	0.000
240	A	266	TRP	0	-0.058	-0.015	33.924	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	267	GLY	0	0.066	0.041	35.052	0.005	0.005	0.000	0.000	0.000	0.000
242	A	268	LYS	1	0.857	0.919	35.471	0.046	0.046	0.000	0.000	0.000	0.000
243	A	269	LEU	0	0.015	0.011	30.378	0.003	0.003	0.000	0.000	0.000	0.000
244	A	270	ASN	0	-0.005	-0.011	32.811	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	271	GLY	0	0.029	0.016	35.193	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	272	THR	0	-0.013	0.007	30.482	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	273	PRO	0	-0.008	0.000	33.806	0.002	0.002	0.000	0.000	0.000	0.000
248	A	274	TYR	0	0.036	-0.001	30.269	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	275	TRP	0	-0.028	-0.024	29.763	0.009	0.009	0.000	0.000	0.000	0.000
250	A	276	LYS	1	0.839	0.904	29.624	0.050	0.050	0.000	0.000	0.000	0.000
251	A	277	VAL	0	-0.001	-0.010	25.768	0.003	0.003	0.000	0.000	0.000	0.000
252	A	278	ALA	0	0.031	0.025	26.954	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	279	ASN	0	-0.014	-0.009	19.250	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	280	THR	0	-0.024	-0.024	20.757	0.014	0.014	0.000	0.000	0.000	0.000
255	A	281	TRP	0	-0.050	-0.035	16.449	-0.017	-0.017	0.000	0.000	0.000	0.000
256	A	282	ASP	-1	-0.813	-0.900	19.567	-0.041	-0.041	0.000	0.000	0.000	0.000
257	A	283	THR	0	-0.026	-0.037	22.190	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	284	ASP	-1	-0.803	-0.879	19.239	-0.049	-0.049	0.000	0.000	0.000	0.000
259	A	285	TRP	0	-0.013	-0.008	16.986	0.004	0.004	0.000	0.000	0.000	0.000
260	A	286	GLY	0	-0.002	0.015	20.338	0.005	0.005	0.000	0.000	0.000	0.000
261	A	287	MET	0	-0.022	-0.013	22.310	0.014	0.014	0.000	0.000	0.000	0.000
262	A	288	ASP	-1	-0.870	-0.929	25.773	-0.039	-0.039	0.000	0.000	0.000	0.000
263	A	289	GLY	0	0.027	0.014	23.565	0.003	0.003	0.000	0.000	0.000	0.000
264	A	290	TYR	0	-0.095	-0.046	24.420	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	291	LEU	0	-0.019	-0.013	21.908	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	292	LEU	0	-0.009	0.000	25.063	0.006	0.006	0.000	0.000	0.000	0.000
267	A	293	ILE	0	-0.005	0.007	23.795	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	294	LEU	0	0.004	-0.002	26.782	0.010	0.010	0.000	0.000	0.000	0.000
269	A	295	ARG	1	0.774	0.878	28.955	0.062	0.062	0.000	0.000	0.000	0.000
270	A	296	GLY	0	0.028	0.020	32.039	0.004	0.004	0.000	0.000	0.000	0.000
271	A	297	ASN	0	-0.047	-0.027	28.983	0.007	0.007	0.000	0.000	0.000	0.000
272	A	298	ASN	0	0.000	-0.012	29.396	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	299	GLU	-1	-0.746	-0.858	23.965	-0.175	-0.175	0.000	0.000	0.000	0.000
274	A	300	CYS	0	-0.095	-0.065	21.904	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	301	ASN	0	-0.012	-0.008	23.897	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	302	ILE	0	0.002	0.011	25.923	0.005	0.005	0.000	0.000	0.000	0.000
277	A	303	GLU	-1	-0.774	-0.874	27.566	-0.089	-0.089	0.000	0.000	0.000	0.000
278	A	304	HIS	0	-0.045	-0.006	29.267	0.004	0.004	0.000	0.000	0.000	0.000
279	A	305	LEU	0	-0.022	-0.019	30.130	0.005	0.005	0.000	0.000	0.000	0.000
280	A	306	GLY	0	0.009	0.021	30.661	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	307	PHE	0	-0.059	-0.039	29.554	0.003	0.003	0.000	0.000	0.000	0.000
282	A	308	ALA	0	0.047	0.025	34.082	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	309	GLY	0	0.027	0.007	36.790	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	310	THR	0	-0.002	0.009	39.487	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	311	PRO	0	0.027	0.034	41.763	0.000	0.000	0.000	0.000	0.000	0.000
286	A	312	GLU	-1	-0.844	-0.918	43.186	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	313	THR	0	-0.022	-0.002	46.320	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)