FMO DATABASE

FMODB ID: 49M7N

Calculation Name: 1J5X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J5X

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZS0

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	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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5381200.045007
FMO2-HF: Nuclear repulsion	5251564.707439
FMO2-HF: Total energy	-129635.337568
FMO2-MP2: Total energy	-130017.074293

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-39.061	-38.435	28.335	-14.99	-13.971	-0.046

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.047

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	4	THR	0	0.023	-0.023	2.739	-1.653	1.219	0.796	-1.493	-2.175	0.010
4	A	5	LEU	0	0.028	0.020	2.052	-7.326	-7.131	6.345	-2.704	-3.837	0.016
5	A	6	LYS	1	0.804	0.905	3.747	-2.271	-1.857	0.014	-0.117	-0.311	0.001
6	A	7	GLU	-1	-0.752	-0.876	6.118	0.328	0.328	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.033	0.017	5.650	-0.275	-0.275	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.001	-0.021	6.932	-0.354	-0.354	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.776	-0.856	9.480	0.283	0.283	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.053	-0.030	11.321	-0.154	-0.154	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.806	0.907	13.274	-0.199	-0.199	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.038	-0.029	10.744	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.899	-0.951	13.614	0.276	0.276	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.014	0.017	16.363	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.881	0.920	18.262	-0.123	-0.123	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.990	1.001	18.117	-0.180	-0.180	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.038	0.009	19.268	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.049	0.007	21.306	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.812	-0.900	23.964	0.095	0.095	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.089	-0.048	24.052	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.024	0.020	24.076	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.048	0.028	24.231	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.029	-0.002	27.004	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.069	-0.060	29.197	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.009	0.023	27.481	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.831	-0.902	30.734	0.059	0.059	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.877	0.944	33.414	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.030	-0.037	32.929	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.795	-0.875	36.097	0.041	0.041	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.015	0.003	33.239	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.017	0.007	29.485	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.015	0.009	33.742	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.801	-0.894	36.949	0.035	0.035	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.002	0.002	31.521	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.042	-0.020	35.958	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.793	0.887	38.241	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.065	-0.034	38.627	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.016	0.025	36.702	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.025	-0.027	39.157	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.804	-0.885	40.228	0.028	0.028	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.766	-0.869	38.139	0.026	0.026	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.030	0.002	33.572	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.001	-0.001	33.430	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.004	-0.005	28.368	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.001	0.007	28.475	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.060	0.029	24.326	0.004	0.004	0.000	0.000	0.000	0.000
47	A	48	CYS	0	-0.063	-0.030	22.565	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.063	0.031	18.875	0.008	0.008	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.038	-0.032	15.798	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.034	-0.026	18.014	0.011	0.011	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.043	0.003	20.580	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.024	-0.001	18.489	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.043	0.009	19.675	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.011	0.012	21.912	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.013	0.003	25.240	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.039	-0.034	23.108	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.045	-0.022	25.499	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.018	-0.004	27.202	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	60	TYR	0	0.037	0.013	28.216	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.031	-0.042	28.830	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.026	-0.008	30.052	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.873	-0.920	33.095	0.035	0.035	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.769	0.850	31.769	-0.060	-0.060	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.061	-0.044	33.563	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.005	-0.003	34.843	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.822	0.936	37.963	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.007	0.022	36.502	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.819	0.879	37.997	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.048	-0.028	33.502	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.860	0.933	34.208	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.016	0.015	28.557	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.014	-0.018	29.551	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.045	0.022	26.826	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.028	0.005	26.790	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.061	0.028	27.960	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.916	-0.965	29.790	0.014	0.014	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.019	0.006	31.973	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.028	-0.011	31.145	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.017	-0.007	30.436	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	GLN	0	0.004	0.012	35.345	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.811	0.885	35.670	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.019	0.030	34.711	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.000	-0.002	37.121	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.816	-0.895	39.418	0.014	0.014	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.108	-0.053	37.280	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.803	-0.869	41.361	0.021	0.021	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.811	-0.900	43.604	0.021	0.021	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.755	0.845	43.429	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.005	-0.001	40.124	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.010	0.018	34.956	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.002	-0.010	33.012	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	PHE	0	0.015	0.016	28.402	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.009	-0.004	28.129	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.003	-0.009	22.816	0.006	0.006	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.009	-0.018	21.354	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.847	0.917	11.212	-0.137	-0.137	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.018	-0.019	16.817	0.010	0.010	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.041	0.005	19.411	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.005	-0.013	22.114	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.033	0.040	21.164	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.016	0.004	23.577	0.005	0.005	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.809	-0.907	24.785	0.006	0.006	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.023	0.005	24.198	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.025	-0.001	26.859	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.005	0.004	29.470	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.003	0.001	30.132	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.011	-0.001	30.788	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.831	-0.890	32.648	0.014	0.014	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.017	-0.011	35.328	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.003	-0.010	33.224	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.840	0.917	35.498	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.767	0.860	38.562	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.757	0.875	39.351	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.043	-0.015	41.704	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	HIS	1	0.790	0.879	37.487	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.848	0.936	36.863	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.016	-0.039	32.379	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.015	0.005	29.190	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.012	-0.007	28.181	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.039	-0.006	22.699	0.006	0.006	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.004	-0.004	21.621	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.010	-0.011	15.637	0.008	0.008	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.888	-0.927	17.513	0.092	0.092	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.944	-0.970	21.437	0.077	0.077	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.824	-0.900	24.166	0.041	0.041	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.081	-0.043	23.189	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.862	0.875	25.204	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.009	0.013	24.776	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.019	-0.004	26.332	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.780	0.868	28.232	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.777	-0.840	31.032	0.019	0.019	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.049	-0.007	30.269	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.827	-0.904	32.682	0.031	0.031	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.048	-0.023	33.432	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	PRO	0	-0.008	0.022	29.383	0.004	0.004	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.021	-0.019	26.492	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.020	0.011	23.012	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.009	-0.001	20.859	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.023	-0.001	20.741	0.006	0.006	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.041	-0.035	15.318	0.016	0.016	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.986	0.998	14.076	-0.164	-0.164	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.687	-0.803	10.637	0.408	0.408	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.924	-0.986	9.518	0.112	0.112	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.015	0.006	6.486	-0.154	-0.154	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.001	0.003	7.870	0.070	0.070	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.025	0.022	7.852	0.068	0.068	0.000	0.000	0.000	0.000
147	A	148	MET	0	-0.049	0.001	9.756	0.080	0.080	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.002	-0.029	7.875	0.120	0.120	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.812	0.905	11.258	-0.472	-0.472	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.041	-0.058	13.302	-0.066	-0.066	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.040	0.016	15.289	-0.036	-0.036	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.015	-0.009	15.286	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	154	MET	0	-0.011	-0.006	15.495	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.019	0.030	19.119	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.025	0.012	20.739	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.025	-0.013	21.644	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.041	-0.037	22.932	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.015	0.006	25.160	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	160	MET	0	-0.042	-0.002	25.509	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	PHE	0	0.017	0.008	27.638	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.000	-0.003	29.332	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.018	0.009	30.908	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.711	-0.834	31.882	0.064	0.064	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.792	0.888	33.291	-0.067	-0.067	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.005	0.002	34.843	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.033	-0.011	36.844	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	GLY	0	-0.017	0.007	38.511	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.085	-0.047	35.669	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.039	-0.062	36.490	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.026	-0.001	31.372	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.899	-0.907	31.092	0.062	0.062	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.866	0.892	30.502	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.005	0.008	26.224	0.006	0.006	0.000	0.000	0.000	0.000
174	A	175	SER	0	0.028	0.003	26.057	0.010	0.010	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.885	-0.906	26.615	0.083	0.083	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.001	0.001	24.323	0.006	0.006	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.005	-0.001	21.666	0.013	0.013	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.026	0.004	21.741	0.010	0.010	0.000	0.000	0.000	0.000
179	A	180	TYR	0	-0.033	-0.035	22.892	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.034	-0.025	18.195	0.010	0.010	0.000	0.000	0.000	0.000
181	A	182	PRO	0	-0.021	-0.028	16.762	0.024	0.024	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.875	-0.931	17.106	0.092	0.092	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.022	0.006	18.201	0.004	0.004	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.005	0.017	9.199	0.007	0.007	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.776	-0.876	14.398	0.161	0.161	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.028	-0.019	15.740	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.032	-0.018	15.086	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	189	TRP	0	-0.032	-0.012	7.536	0.030	0.030	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.880	0.956	13.839	-0.091	-0.091	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.013	-0.016	16.725	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	192	ILE	0	0.014	0.004	14.390	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.873	-0.927	14.066	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.786	0.895	15.305	-0.039	-0.039	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.020	0.028	18.085	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.818	-0.911	18.171	-0.073	-0.073	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.027	-0.022	13.678	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.873	0.937	14.898	0.119	0.119	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.814	-0.884	18.746	-0.050	-0.050	0.000	0.000	0.000	0.000
199	A	200	HIS	0	-0.059	-0.008	19.710	0.014	0.014	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.797	-0.883	18.421	-0.092	-0.092	0.000	0.000	0.000	0.000
201	A	202	HIS	0	-0.038	0.001	20.093	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.018	-0.011	14.919	0.005	0.005	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.009	0.006	20.773	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	205	PHE	0	-0.016	-0.006	17.030	0.012	0.012	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.011	0.000	22.643	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.087	0.044	25.903	0.007	0.007	0.000	0.000	0.000	0.000
207	A	208	MET	0	-0.011	-0.004	27.041	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.033	0.012	28.894	0.005	0.005	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.686	-0.814	26.391	0.069	0.069	0.000	0.000	0.000	0.000
210	A	211	PHE	0	-0.033	-0.024	24.519	0.011	0.011	0.000	0.000	0.000	0.000
211	A	212	PHE	0	-0.037	0.014	24.336	0.006	0.006	0.000	0.000	0.000	0.000
212	A	213	GLY	0	0.064	0.036	24.164	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.001	-0.010	19.646	0.009	0.009	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.043	-0.015	19.710	0.020	0.020	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.020	0.007	20.514	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.735	-0.835	15.451	0.189	0.189	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.066	-0.060	16.074	0.031	0.031	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.020	0.002	15.923	0.014	0.014	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.015	0.004	15.296	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.725	0.863	11.647	-0.259	-0.259	0.000	0.000	0.000	0.000
221	A	222	CYS	0	0.013	0.021	11.514	0.022	0.022	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.013	0.018	13.165	-0.053	-0.053	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.852	-0.944	11.055	0.053	0.053	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.078	-0.027	7.446	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.035	-0.022	8.530	-0.171	-0.171	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.021	0.015	11.163	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	228	THR	0	-0.019	-0.001	14.206	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	229	PHE	0	0.003	0.013	16.463	0.020	0.020	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.000	-0.004	17.547	0.020	0.020	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.767	-0.836	20.034	0.005	0.005	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.006	-0.012	22.413	0.011	0.011	0.000	0.000	0.000	0.000
232	A	233	TYR	0	-0.023	-0.037	24.402	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.043	0.019	27.626	0.008	0.008	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.005	-0.011	29.326	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.019	-0.006	30.333	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.848	-0.931	32.273	0.019	0.019	0.000	0.000	0.000	0.000
237	A	238	TYR	0	-0.013	-0.021	27.482	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.835	0.895	31.870	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	240	HIS	0	-0.043	-0.008	35.349	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.016	0.006	35.857	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	PRO	0	0.002	0.003	30.144	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.876	0.938	31.108	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.036	-0.016	32.353	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.036	-0.014	27.811	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.087	-0.026	29.005	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.933	0.966	26.158	0.031	0.031	0.000	0.000	0.000	0.000
247	A	248	LYS	1	0.881	0.923	26.653	0.037	0.037	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.028	0.015	24.213	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.034	-0.028	23.345	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.053	-0.021	18.535	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.004	-0.008	22.291	0.005	0.005	0.000	0.000	0.000	0.000
252	A	253	PHE	0	0.011	-0.001	16.951	0.005	0.005	0.000	0.000	0.000	0.000
253	A	254	MET	0	-0.032	-0.017	22.271	0.000	0.000	0.000	0.000	0.000	0.000
254	A	255	GLN	0	0.001	-0.011	20.213	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.751	0.852	25.075	-0.060	-0.060	0.000	0.000	0.000	0.000
256	A	257	VAL	0	-0.009	-0.015	28.221	0.006	0.006	0.000	0.000	0.000	0.000
257	A	258	SER	0	-0.059	-0.065	30.856	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	259	GLY	0	-0.005	0.008	33.758	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	260	MET	0	-0.002	0.006	33.863	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.792	-0.865	33.161	0.039	0.039	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.782	-0.849	34.607	0.021	0.021	0.000	0.000	0.000	0.000
262	A	263	GLN	0	0.003	-0.030	36.248	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.781	-0.877	31.131	0.052	0.052	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.822	0.873	31.115	-0.043	-0.043	0.000	0.000	0.000	0.000
265	A	266	ARG	1	0.812	0.880	34.169	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.009	-0.007	31.072	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.750	0.834	26.646	-0.043	-0.043	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.961	0.982	31.507	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.900	-0.925	34.184	0.010	0.010	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.023	0.019	29.089	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.786	-0.889	29.589	0.020	0.020	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.124	-0.067	31.504	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	274	LEU	0	-0.027	-0.013	32.708	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.012	-0.010	31.121	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	276	ALA	0	-0.025	-0.007	26.808	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	277	THR	0	-0.004	-0.009	22.997	0.001	0.001	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.056	-0.035	24.866	0.005	0.005	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.010	0.006	20.073	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.809	-0.865	24.118	0.049	0.049	0.000	0.000	0.000	0.000
280	A	281	VAL	0	0.001	0.002	20.338	0.004	0.004	0.000	0.000	0.000	0.000
281	A	282	GLY	0	0.055	0.018	23.289	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.937	-0.966	26.082	0.066	0.066	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.032	0.010	28.899	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.002	-0.001	27.003	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.776	-0.860	23.243	0.055	0.055	0.000	0.000	0.000	0.000
286	A	287	ILE	0	-0.031	-0.009	18.298	0.003	0.003	0.000	0.000	0.000	0.000
287	A	288	PRO	0	0.000	0.011	22.323	0.005	0.005	0.000	0.000	0.000	0.000
288	A	289	VAL	0	0.045	0.027	22.701	0.011	0.011	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.078	0.049	25.017	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	291	ASN	0	0.025	0.008	27.192	0.012	0.012	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.796	-0.871	29.530	0.067	0.067	0.000	0.000	0.000	0.000
292	A	293	TRP	0	0.056	0.025	28.384	0.008	0.008	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.846	0.909	27.446	-0.062	-0.062	0.000	0.000	0.000	0.000
294	A	295	SER	0	-0.015	-0.015	24.480	0.010	0.010	0.000	0.000	0.000	0.000
295	A	296	ALA	0	-0.003	-0.008	22.910	0.015	0.015	0.000	0.000	0.000	0.000
296	A	297	PHE	0	-0.011	-0.015	20.264	0.014	0.014	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.007	0.012	18.567	0.029	0.029	0.000	0.000	0.000	0.000
298	A	299	ARG	1	0.805	0.880	17.798	-0.072	-0.072	0.000	0.000	0.000	0.000
299	A	300	THR	0	0.065	0.044	15.485	0.005	0.005	0.000	0.000	0.000	0.000
300	A	301	VAL	0	-0.026	-0.002	13.171	0.045	0.045	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.021	0.004	13.205	0.070	0.070	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.045	0.029	14.301	0.010	0.010	0.000	0.000	0.000	0.000
303	A	304	GLN	0	0.008	-0.002	9.831	0.140	0.140	0.000	0.000	0.000	0.000
304	A	305	ILE	0	-0.008	0.003	9.373	0.221	0.221	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.003	0.009	10.500	0.008	0.008	0.000	0.000	0.000	0.000
306	A	307	GLY	0	0.044	0.016	10.649	-0.061	-0.061	0.000	0.000	0.000	0.000
307	A	308	TYR	0	0.021	-0.013	2.438	-3.134	-1.380	1.814	-1.292	-2.276	0.011
308	A	309	GLN	0	-0.032	-0.025	7.527	-0.300	-0.300	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.803	0.887	10.038	-0.078	-0.078	0.000	0.000	0.000	0.000
310	A	311	ALA	0	0.015	-0.001	7.333	-0.091	-0.091	0.000	0.000	0.000	0.000
311	A	312	ILE	0	-0.012	-0.002	4.447	-0.301	-0.232	-0.001	-0.007	-0.061	0.000
312	A	313	SER	0	-0.057	-0.027	8.549	-0.041	-0.041	0.000	0.000	0.000	0.000
313	A	314	ARG	1	0.772	0.877	11.684	0.172	0.172	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.022	0.007	10.845	0.002	0.002	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.054	-0.019	9.466	-0.069	-0.069	0.000	0.000	0.000	0.000
316	A	317	SER	0	0.005	-0.004	4.221	0.071	0.138	-0.001	-0.004	-0.062	0.000
317	A	318	PRO	0	0.076	0.035	3.161	-0.462	0.095	0.030	-0.226	-0.361	0.001
318	A	319	ASP	-1	-0.815	-0.857	1.652	-25.603	-30.976	19.339	-9.125	-4.840	-0.085
319	A	320	LYS	1	0.811	0.894	4.518	1.989	2.060	-0.001	-0.022	-0.048	0.000
320	A	321	PRO	0	0.068	0.046	7.667	0.110	0.110	0.000	0.000	0.000	0.000
321	A	322	PRO	0	-0.007	-0.010	10.487	0.030	0.030	0.000	0.000	0.000	0.000
322	A	323	HIS	0	-0.014	-0.016	13.982	0.030	0.030	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.006	0.022	12.452	0.040	0.040	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.887	-0.949	14.075	-0.128	-0.128	0.000	0.000	0.000	0.000
325	A	326	LYS	1	0.783	0.898	13.014	-0.080	-0.080	0.000	0.000	0.000	0.000
326	A	327	THR	0	-0.021	-0.014	14.810	0.036	0.036	0.000	0.000	0.000	0.000
327	A	328	VAL	0	0.060	0.058	18.654	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	329	VAL	0	-0.012	-0.017	20.738	0.014	0.014	0.000	0.000	0.000	0.000
329	A	330	LEU	0	0.014	0.013	24.067	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)