FMO DATABASE

FMODB ID: ZY1GN

Calculation Name: 1R8G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R8G

Chain ID: A

ChEMBL ID:

UniProt ID: P77213

Base Structure: X-ray

Registration Date: 2023-06-19

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	352
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5782027.594051
FMO2-HF: Nuclear repulsion	5643125.864206
FMO2-HF: Total energy	-138901.729846
FMO2-MP2: Total energy	-139303.562472

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-14.062	-4.298	8.702	-4.619	-13.842	-0.012

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.008

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	5	ASP	-1	-0.868	-0.943	2.934	-5.336	-2.250	0.265	-1.692	-1.658	-0.004
4	A	6	PHE	0	-0.094	-0.040	5.686	0.450	0.450	0.000	0.000	0.000	0.000
5	A	7	HIS	0	-0.001	0.008	6.702	-0.026	-0.026	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.019	-0.008	9.599	0.141	0.141	0.000	0.000	0.000	0.000
7	A	9	SER	0	-0.026	-0.008	13.049	0.009	0.009	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.816	-0.889	14.799	-0.133	-0.133	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.024	-0.009	18.357	0.027	0.027	0.000	0.000	0.000	0.000
10	A	12	PHE	0	-0.019	-0.018	18.938	0.007	0.007	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.000	0.012	17.757	0.019	0.019	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.022	-0.005	18.464	0.019	0.019	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.018	0.018	17.800	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.037	-0.025	18.738	0.019	0.019	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.780	-0.877	15.326	0.341	0.341	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.028	-0.025	19.948	0.004	0.004	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.747	-0.861	19.942	0.265	0.265	0.000	0.000	0.000	0.000
18	A	20	MET	0	-0.016	0.011	23.958	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	21	GLN	0	-0.020	-0.032	27.731	0.002	0.002	0.000	0.000	0.000	0.000
20	A	22	VAL	0	0.022	0.011	29.905	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.020	-0.015	32.456	0.003	0.003	0.000	0.000	0.000	0.000
22	A	24	ASN	0	0.004	-0.010	35.901	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.024	0.027	39.095	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	26	PRO	0	-0.008	-0.025	42.489	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.006	0.003	42.898	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	TYR	0	-0.065	-0.085	39.548	0.000	0.000	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.868	-0.918	37.719	0.097	0.097	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.039	-0.030	30.712	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	31	SER	0	0.022	0.002	33.408	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.027	-0.017	32.154	0.014	0.014	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.889	-0.941	33.015	0.099	0.099	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.048	-0.054	30.129	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.011	-0.013	28.929	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	36	MET	0	-0.064	-0.026	30.176	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.015	0.010	31.859	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.021	0.016	26.126	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.834	-0.928	29.608	0.068	0.068	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.008	0.010	31.708	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.029	-0.033	29.452	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.787	0.914	28.630	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.053	-0.027	29.464	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.842	0.921	31.408	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	45	ILE	0	0.040	0.023	27.069	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.048	-0.026	28.903	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.022	-0.011	25.753	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.011	0.015	22.821	0.006	0.006	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.925	-0.948	19.142	0.160	0.160	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.002	-0.012	22.858	0.007	0.007	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.780	0.876	17.710	-0.221	-0.221	0.000	0.000	0.000	0.000
50	A	52	HIS	0	-0.016	-0.028	23.501	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.770	-0.871	22.373	0.220	0.220	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.018	-0.015	22.398	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.092	-0.063	24.397	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.768	-0.842	27.023	0.123	0.123	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.036	0.007	27.574	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	58	MET	0	-0.035	-0.010	22.895	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.003	-0.004	26.587	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.868	-0.925	19.295	0.234	0.234	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.004	-0.005	23.581	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.018	0.000	19.405	0.012	0.012	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.035	-0.018	20.847	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.800	-0.888	19.913	0.042	0.042	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.020	-0.017	16.695	0.013	0.013	0.000	0.000	0.000	0.000
64	A	66	CYS	0	-0.030	0.009	19.461	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.826	0.874	21.614	0.071	0.071	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.791	-0.870	24.109	0.012	0.012	0.000	0.000	0.000	0.000
67	A	69	ILE	0	0.084	0.030	25.961	0.005	0.005	0.000	0.000	0.000	0.000
68	A	70	ASN	0	-0.075	-0.045	27.340	0.005	0.005	0.000	0.000	0.000	0.000
69	A	71	GLN	0	0.019	0.012	26.029	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.044	0.026	24.599	0.002	0.002	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.005	-0.005	26.289	0.005	0.005	0.000	0.000	0.000	0.000
72	A	74	GLY	0	-0.017	-0.005	29.765	0.001	0.001	0.000	0.000	0.000	0.000
73	A	75	GLN	0	0.016	-0.010	24.389	0.010	0.010	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.057	0.017	23.396	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.011	0.001	28.867	0.001	0.001	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.025	-0.008	30.840	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	79	MET	0	0.013	0.009	25.000	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.028	-0.015	30.531	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.838	0.911	32.741	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.002	0.006	32.752	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.020	0.007	29.895	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.021	-0.010	33.223	0.002	0.002	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.084	-0.034	36.515	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.011	0.009	34.322	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.007	0.006	35.346	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	THR	0	0.024	0.006	36.916	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.940	-0.971	39.532	0.045	0.045	0.000	0.000	0.000	0.000
88	A	90	HIS	0	-0.038	-0.027	36.759	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	HIS	0	-0.092	-0.036	39.841	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.004	0.001	35.362	0.004	0.004	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.831	-0.894	37.409	0.063	0.063	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.000	-0.002	31.523	0.006	0.006	0.000	0.000	0.000	0.000
93	A	95	CYS	0	-0.030	-0.022	32.856	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.025	0.025	30.454	0.008	0.008	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.002	-0.002	30.339	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.006	-0.002	27.614	0.007	0.007	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.013	-0.037	27.618	0.014	0.014	0.000	0.000	0.000	0.000
98	A	100	HIS	0	0.091	0.067	30.310	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	PRO	0	-0.048	-0.030	33.052	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.039	-0.043	36.112	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	GLN	0	0.056	0.045	33.979	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.811	0.896	34.978	-0.105	-0.105	0.000	0.000	0.000	0.000
103	A	105	TRP	0	0.030	0.036	28.540	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	122	ASN	0	0.033	0.012	20.604	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	123	PHE	0	0.020	-0.003	17.220	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	124	GLY	0	0.018	0.010	23.419	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	125	TYR	0	0.053	0.007	26.847	0.007	0.007	0.000	0.000	0.000	0.000
108	A	126	LEU	0	-0.006	0.009	23.316	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	127	ILE	0	0.005	0.008	21.532	0.010	0.010	0.000	0.000	0.000	0.000
110	A	128	GLN	0	-0.102	-0.038	25.175	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	129	GLN	0	-0.069	-0.045	25.383	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	130	ALA	0	-0.011	-0.009	28.344	0.003	0.003	0.000	0.000	0.000	0.000
113	A	131	THR	0	0.036	0.021	26.160	0.014	0.014	0.000	0.000	0.000	0.000
114	A	132	VAL	0	-0.045	-0.031	23.457	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	133	PHE	0	-0.005	0.003	24.496	0.012	0.012	0.000	0.000	0.000	0.000
116	A	134	GLY	0	0.010	-0.023	22.241	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	135	GLN	0	-0.024	-0.012	21.930	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	136	HIS	0	-0.026	-0.022	16.546	0.026	0.026	0.000	0.000	0.000	0.000
119	A	137	VAL	0	-0.024	-0.019	17.782	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	138	HIS	0	-0.060	-0.025	12.246	0.022	0.022	0.000	0.000	0.000	0.000
121	A	139	VAL	0	-0.005	-0.014	15.067	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	140	GLY	0	0.018	0.019	14.303	0.026	0.026	0.000	0.000	0.000	0.000
123	A	141	CYS	0	-0.108	-0.059	11.960	0.023	0.023	0.000	0.000	0.000	0.000
124	A	142	ALA	0	0.065	0.031	13.284	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	143	SER	0	0.017	-0.024	11.557	-0.072	-0.072	0.000	0.000	0.000	0.000
126	A	144	GLY	0	0.110	0.049	7.990	0.085	0.085	0.000	0.000	0.000	0.000
127	A	145	ASP	-1	-0.838	-0.929	8.762	-0.050	-0.050	0.000	0.000	0.000	0.000
128	A	146	ASP	-1	-0.837	-0.881	11.532	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	147	ALA	0	0.052	0.028	9.089	0.048	0.048	0.000	0.000	0.000	0.000
130	A	148	ILE	0	0.002	0.001	7.494	0.070	0.070	0.000	0.000	0.000	0.000
131	A	149	TYR	0	-0.071	-0.055	11.159	0.012	0.012	0.000	0.000	0.000	0.000
132	A	150	LEU	0	0.021	0.016	13.927	0.008	0.008	0.000	0.000	0.000	0.000
133	A	151	LEU	0	0.023	0.026	10.298	0.000	0.000	0.000	0.000	0.000	0.000
134	A	152	HIS	1	0.804	0.886	13.312	-0.261	-0.261	0.000	0.000	0.000	0.000
135	A	153	GLY	0	0.014	-0.006	16.286	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	154	LEU	0	0.032	0.000	16.092	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	155	SER	0	-0.025	-0.014	16.256	0.015	0.015	0.000	0.000	0.000	0.000
138	A	156	ARG	1	0.761	0.867	18.793	-0.115	-0.115	0.000	0.000	0.000	0.000
139	A	157	PHE	0	-0.003	-0.008	21.768	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	158	VAL	0	0.032	0.039	18.999	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	159	PRO	0	-0.022	-0.018	22.222	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	160	HIS	0	0.064	0.007	25.774	0.005	0.005	0.000	0.000	0.000	0.000
143	A	161	PHE	0	0.000	-0.007	20.314	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	162	ILE	0	0.028	0.021	22.838	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	163	ALA	0	-0.032	-0.019	26.113	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	164	LEU	0	0.007	0.004	28.524	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	165	SER	0	-0.017	-0.029	26.312	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	166	ALA	0	-0.066	-0.026	28.600	0.002	0.002	0.000	0.000	0.000	0.000
149	A	167	ALA	0	0.042	0.023	29.629	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	168	SER	0	0.008	-0.002	28.855	0.002	0.002	0.000	0.000	0.000	0.000
151	A	169	PRO	0	0.030	0.048	31.544	0.005	0.005	0.000	0.000	0.000	0.000
152	A	170	TYR	0	0.023	0.023	34.867	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	171	MET	0	0.037	0.021	30.253	0.007	0.007	0.000	0.000	0.000	0.000
154	A	172	GLN	0	0.019	0.017	33.664	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	173	GLY	0	0.053	0.033	36.445	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	174	THR	0	-0.068	-0.025	38.331	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	175	ASP	-1	-0.764	-0.854	37.782	0.101	0.101	0.000	0.000	0.000	0.000
158	A	176	THR	0	-0.025	-0.034	33.290	0.000	0.000	0.000	0.000	0.000	0.000
159	A	177	ARG	1	0.891	0.932	36.246	-0.086	-0.086	0.000	0.000	0.000	0.000
160	A	178	PHE	0	-0.054	-0.011	30.145	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	179	ALA	0	0.009	0.019	32.255	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	180	SER	0	-0.054	-0.050	27.518	0.004	0.004	0.000	0.000	0.000	0.000
163	A	181	SER	0	-0.026	-0.042	29.261	0.005	0.005	0.000	0.000	0.000	0.000
164	A	182	ARG	1	0.905	0.972	20.239	-0.242	-0.242	0.000	0.000	0.000	0.000
165	A	183	PRO	0	-0.015	-0.024	23.002	0.017	0.017	0.000	0.000	0.000	0.000
166	A	184	ASN	0	-0.040	-0.027	23.557	0.019	0.019	0.000	0.000	0.000	0.000
167	A	185	ILE	0	0.016	0.037	23.387	0.004	0.004	0.000	0.000	0.000	0.000
168	A	186	PHE	0	0.033	0.006	19.562	0.013	0.013	0.000	0.000	0.000	0.000
169	A	187	SER	0	-0.073	-0.050	20.799	0.021	0.021	0.000	0.000	0.000	0.000
170	A	188	ALA	0	-0.008	-0.005	22.431	0.005	0.005	0.000	0.000	0.000	0.000
171	A	189	PHE	0	-0.007	0.014	17.563	0.006	0.006	0.000	0.000	0.000	0.000
172	A	190	PRO	0	-0.005	-0.021	15.955	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	191	ASP	-1	-0.807	-0.881	12.636	0.622	0.622	0.000	0.000	0.000	0.000
174	A	192	ASN	0	0.022	0.026	14.520	0.008	0.008	0.000	0.000	0.000	0.000
175	A	193	GLY	0	-0.025	-0.003	17.294	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	194	PRO	0	-0.073	-0.031	15.691	0.030	0.030	0.000	0.000	0.000	0.000
177	A	195	MET	0	0.037	0.026	9.000	0.057	0.057	0.000	0.000	0.000	0.000
178	A	196	PRO	0	-0.044	-0.019	10.676	-0.066	-0.066	0.000	0.000	0.000	0.000
179	A	197	TRP	0	-0.008	-0.001	11.776	0.023	0.023	0.000	0.000	0.000	0.000
180	A	198	VAL	0	0.026	0.015	8.732	0.012	0.012	0.000	0.000	0.000	0.000
181	A	199	SER	0	-0.082	-0.047	12.012	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	200	ASN	0	0.020	0.003	11.020	0.015	0.015	0.000	0.000	0.000	0.000
183	A	201	TRP	0	0.052	0.003	2.888	-0.213	0.656	0.161	-0.226	-0.804	-0.001
184	A	202	GLN	0	0.038	0.026	6.193	0.140	0.140	0.000	0.000	0.000	0.000
185	A	203	GLN	0	-0.007	0.010	7.486	0.095	0.095	0.000	0.000	0.000	0.000
186	A	204	PHE	0	0.034	0.015	2.734	-0.852	-0.145	0.402	-0.234	-0.875	0.002
187	A	205	GLU	-1	-0.807	-0.900	2.401	-2.472	-1.611	0.695	-0.394	-1.162	0.000
188	A	206	ALA	0	-0.083	-0.037	3.752	0.284	0.330	0.000	0.049	-0.094	0.000
189	A	207	LEU	0	0.029	0.015	7.054	0.077	0.077	0.000	0.000	0.000	0.000
190	A	208	PHE	0	0.030	0.005	2.458	-3.774	-1.622	3.878	-1.220	-4.809	-0.015
191	A	209	ARG	1	0.941	0.972	4.736	-0.412	-0.304	-0.001	-0.008	-0.098	0.000
192	A	210	CYS	0	-0.108	-0.061	6.402	-0.221	-0.221	0.000	0.000	0.000	0.000
193	A	211	LEU	0	0.000	-0.003	7.221	-0.110	-0.110	0.000	0.000	0.000	0.000
194	A	212	SER	0	0.021	0.012	6.015	0.020	0.020	0.000	0.000	0.000	0.000
195	A	213	TYR	0	-0.032	0.000	8.504	-0.120	-0.120	0.000	0.000	0.000	0.000
196	A	214	THR	0	-0.071	-0.036	11.648	-0.170	-0.170	0.000	0.000	0.000	0.000
197	A	215	THR	0	0.014	-0.012	12.095	0.094	0.094	0.000	0.000	0.000	0.000
198	A	216	MET	0	-0.051	-0.014	13.188	-0.042	-0.042	0.000	0.000	0.000	0.000
199	A	217	ILE	0	-0.062	-0.027	7.155	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	218	ASP	-1	-0.905	-0.933	7.883	1.547	1.547	0.000	0.000	0.000	0.000
201	A	219	SER	0	-0.021	-0.040	4.458	0.706	0.820	-0.001	-0.011	-0.102	0.000
202	A	220	ILE	0	0.001	-0.023	2.467	-1.178	-0.928	2.266	-0.396	-2.119	0.004
203	A	221	LYS	1	0.888	0.934	5.095	-0.971	-0.950	-0.001	-0.003	-0.017	0.000
204	A	222	ASP	-1	-0.808	-0.879	7.910	0.987	0.987	0.000	0.000	0.000	0.000
205	A	223	LEU	0	-0.025	0.001	6.028	-0.114	-0.114	0.000	0.000	0.000	0.000
206	A	224	HIS	1	0.820	0.901	9.634	-0.685	-0.685	0.000	0.000	0.000	0.000
207	A	225	TRP	0	0.047	0.016	7.050	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	226	ASP	-1	-0.741	-0.832	13.604	0.308	0.308	0.000	0.000	0.000	0.000
209	A	227	ILE	0	-0.027	-0.018	13.068	-0.038	-0.038	0.000	0.000	0.000	0.000
210	A	228	ARG	1	0.747	0.861	8.787	-0.748	-0.748	0.000	0.000	0.000	0.000
211	A	229	PRO	0	0.015	0.019	5.679	-0.112	-0.112	0.000	0.000	0.000	0.000
212	A	230	SER	0	0.025	0.008	5.942	0.343	0.343	0.000	0.000	0.000	0.000
213	A	231	PRO	0	0.013	0.012	2.574	-1.153	-0.222	0.643	-0.267	-1.307	0.000
214	A	232	HIS	0	0.038	-0.001	2.601	-1.583	-0.964	0.395	-0.217	-0.797	0.002
215	A	233	PHE	0	0.012	0.008	6.781	-0.087	-0.087	0.000	0.000	0.000	0.000
216	A	234	GLY	0	0.054	0.052	8.761	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	235	THR	0	-0.068	-0.041	9.661	0.020	0.020	0.000	0.000	0.000	0.000
218	A	236	VAL	0	-0.020	-0.020	9.706	0.099	0.099	0.000	0.000	0.000	0.000
219	A	237	GLU	-1	-0.726	-0.829	11.589	0.547	0.547	0.000	0.000	0.000	0.000
220	A	238	VAL	0	0.000	-0.020	13.253	0.041	0.041	0.000	0.000	0.000	0.000
221	A	239	ARG	1	0.840	0.912	13.467	-0.466	-0.466	0.000	0.000	0.000	0.000
222	A	240	VAL	0	-0.020	-0.007	17.602	0.004	0.004	0.000	0.000	0.000	0.000
223	A	241	MET	0	-0.058	-0.001	20.104	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	242	ASP	-1	-0.692	-0.816	22.926	0.187	0.187	0.000	0.000	0.000	0.000
225	A	243	THR	0	-0.042	-0.031	25.693	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	244	PRO	0	-0.013	-0.007	26.443	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	245	LEU	0	0.017	0.011	29.704	0.000	0.000	0.000	0.000	0.000	0.000
228	A	246	THR	0	0.021	0.009	32.315	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	247	LEU	0	0.062	0.031	28.665	0.006	0.006	0.000	0.000	0.000	0.000
230	A	248	SER	0	0.001	0.001	29.743	0.003	0.003	0.000	0.000	0.000	0.000
231	A	249	HIS	0	0.028	0.011	29.842	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	250	ALA	0	0.035	0.030	26.082	0.005	0.005	0.000	0.000	0.000	0.000
233	A	251	VAL	0	0.024	0.014	26.074	0.005	0.005	0.000	0.000	0.000	0.000
234	A	252	ASN	0	0.005	-0.011	27.372	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	253	MET	0	-0.021	0.000	25.169	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	254	ALA	0	0.013	0.010	23.079	0.007	0.007	0.000	0.000	0.000	0.000
237	A	255	GLY	0	0.030	0.009	23.760	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	256	LEU	0	-0.002	-0.003	25.150	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	257	ILE	0	0.016	0.021	19.554	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	258	GLN	0	0.011	-0.012	21.381	0.004	0.004	0.000	0.000	0.000	0.000
241	A	259	ALA	0	0.003	0.002	22.442	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	260	THR	0	-0.028	-0.040	22.128	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	261	ALA	0	0.015	-0.008	18.581	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	262	HIS	0	0.017	0.005	20.255	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	263	TRP	0	-0.040	-0.010	22.660	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	264	LEU	0	-0.042	-0.016	19.204	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	265	LEU	0	0.003	-0.008	15.870	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	266	THR	0	-0.070	-0.040	20.153	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	267	GLU	-1	-0.885	-0.953	23.654	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	268	ARG	1	0.736	0.869	17.083	0.045	0.045	0.000	0.000	0.000	0.000
251	A	269	PRO	0	-0.004	0.018	22.870	0.000	0.000	0.000	0.000	0.000	0.000
252	A	270	PHE	0	-0.007	-0.010	21.991	0.008	0.008	0.000	0.000	0.000	0.000
253	A	271	LYS	1	0.922	0.967	21.746	-0.051	-0.051	0.000	0.000	0.000	0.000
254	A	272	HIS	0	0.001	-0.004	17.531	0.013	0.013	0.000	0.000	0.000	0.000
255	A	273	GLN	0	0.011	0.008	20.093	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	274	GLU	-1	-0.857	-0.916	17.910	0.219	0.219	0.000	0.000	0.000	0.000
257	A	275	LYS	1	0.856	0.907	19.464	-0.086	-0.086	0.000	0.000	0.000	0.000
258	A	276	ASP	-1	-0.765	-0.859	20.821	0.107	0.107	0.000	0.000	0.000	0.000
259	A	277	TYR	0	0.016	-0.002	15.783	0.001	0.001	0.000	0.000	0.000	0.000
260	A	278	LEU	0	-0.050	-0.009	20.936	0.007	0.007	0.000	0.000	0.000	0.000
261	A	279	LEU	0	0.029	0.002	23.907	0.003	0.003	0.000	0.000	0.000	0.000
262	A	280	TYR	0	-0.025	-0.033	18.599	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	281	LYS	1	0.987	0.985	18.817	-0.291	-0.291	0.000	0.000	0.000	0.000
264	A	282	PHE	0	0.017	0.015	23.691	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	283	ASN	0	0.033	0.006	25.661	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	284	ARG	1	0.822	0.894	19.710	-0.287	-0.287	0.000	0.000	0.000	0.000
267	A	285	PHE	0	0.023	0.008	25.090	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	286	GLN	0	-0.032	-0.023	27.805	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	287	ALA	0	0.034	0.028	27.158	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	288	CYS	0	-0.014	0.011	26.400	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	289	ARG	1	0.903	0.955	29.026	-0.115	-0.115	0.000	0.000	0.000	0.000
272	A	290	TYR	0	-0.039	-0.022	32.477	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	291	GLY	0	0.055	0.041	31.714	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	292	LEU	0	0.015	-0.006	32.291	0.002	0.002	0.000	0.000	0.000	0.000
275	A	293	GLU	-1	-0.846	-0.901	33.977	0.071	0.071	0.000	0.000	0.000	0.000
276	A	294	GLY	0	-0.051	-0.016	32.819	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	295	VAL	0	-0.062	-0.033	33.546	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	296	ILE	0	0.015	0.021	27.430	0.008	0.008	0.000	0.000	0.000	0.000
279	A	297	THR	0	-0.019	-0.026	29.919	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	298	ASP	-1	-0.755	-0.864	29.002	0.095	0.095	0.000	0.000	0.000	0.000
281	A	299	PRO	0	-0.039	-0.016	25.313	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	300	HIS	0	-0.076	-0.056	25.335	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	301	THR	0	-0.035	-0.029	30.271	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	302	GLY	0	-0.004	0.009	32.615	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	303	ASP	-1	-0.834	-0.910	34.066	0.067	0.067	0.000	0.000	0.000	0.000
286	A	304	ARG	1	0.884	0.927	33.523	-0.082	-0.082	0.000	0.000	0.000	0.000
287	A	305	ARG	1	0.810	0.897	30.329	-0.085	-0.085	0.000	0.000	0.000	0.000
288	A	306	PRO	0	0.029	0.015	34.482	0.007	0.007	0.000	0.000	0.000	0.000
289	A	307	LEU	0	0.011	0.001	29.144	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	308	THR	0	-0.001	0.003	32.962	0.001	0.001	0.000	0.000	0.000	0.000
291	A	309	GLU	-1	-0.780	-0.884	35.675	0.058	0.058	0.000	0.000	0.000	0.000
292	A	310	ASP	-1	-0.799	-0.865	30.648	0.081	0.081	0.000	0.000	0.000	0.000
293	A	311	THR	0	-0.022	-0.033	30.340	0.003	0.003	0.000	0.000	0.000	0.000
294	A	312	LEU	0	-0.011	0.015	31.889	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	313	ARG	1	0.834	0.883	33.249	-0.064	-0.064	0.000	0.000	0.000	0.000
296	A	314	LEU	0	-0.052	-0.011	25.970	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	315	LEU	0	0.014	-0.001	29.793	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	316	GLU	-1	-0.849	-0.926	31.418	0.039	0.039	0.000	0.000	0.000	0.000
299	A	317	LYS	1	0.848	0.937	29.017	-0.039	-0.039	0.000	0.000	0.000	0.000
300	A	318	ILE	0	-0.006	-0.003	26.206	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	319	ALA	0	0.050	0.034	29.030	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	320	PRO	0	-0.014	-0.016	31.218	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	321	SER	0	-0.010	-0.007	26.335	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	322	ALA	0	0.030	0.015	28.131	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	323	HIS	0	-0.016	-0.006	29.547	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	324	LYS	1	0.841	0.935	28.163	0.008	0.008	0.000	0.000	0.000	0.000
307	A	325	ILE	0	-0.021	-0.001	24.564	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	326	GLY	0	-0.008	0.010	27.844	0.004	0.004	0.000	0.000	0.000	0.000
309	A	327	ALA	0	0.025	-0.003	28.085	0.004	0.004	0.000	0.000	0.000	0.000
310	A	328	SER	0	-0.032	-0.033	30.170	0.005	0.005	0.000	0.000	0.000	0.000
311	A	329	SER	0	0.030	0.018	33.103	0.005	0.005	0.000	0.000	0.000	0.000
312	A	330	ALA	0	0.030	0.031	29.865	0.003	0.003	0.000	0.000	0.000	0.000
313	A	331	ILE	0	-0.013	-0.003	28.145	0.005	0.005	0.000	0.000	0.000	0.000
314	A	332	GLU	-1	-0.824	-0.915	31.964	0.032	0.032	0.000	0.000	0.000	0.000
315	A	333	ALA	0	-0.087	-0.032	34.124	0.000	0.000	0.000	0.000	0.000	0.000
316	A	334	LEU	0	0.060	0.027	29.304	0.002	0.002	0.000	0.000	0.000	0.000
317	A	335	HIS	0	-0.080	-0.045	33.729	0.001	0.001	0.000	0.000	0.000	0.000
318	A	336	ARG	1	0.897	0.935	35.995	-0.040	-0.040	0.000	0.000	0.000	0.000
319	A	337	GLN	0	-0.014	0.003	34.325	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	338	VAL	0	-0.009	-0.002	33.993	0.001	0.001	0.000	0.000	0.000	0.000
321	A	339	VAL	0	-0.049	-0.026	37.144	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	340	SER	0	-0.070	-0.049	40.483	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	341	GLY	0	0.003	0.008	39.509	0.000	0.000	0.000	0.000	0.000	0.000
324	A	342	LEU	0	-0.034	-0.017	38.288	0.003	0.003	0.000	0.000	0.000	0.000
325	A	343	ASN	0	0.033	0.013	34.471	0.004	0.004	0.000	0.000	0.000	0.000
326	A	344	GLU	-1	-0.839	-0.929	34.336	0.080	0.080	0.000	0.000	0.000	0.000
327	A	345	ALA	0	-0.045	-0.017	34.058	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	346	GLN	0	-0.070	-0.045	36.056	0.003	0.003	0.000	0.000	0.000	0.000
329	A	347	LEU	0	0.055	0.024	39.477	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	348	MET	0	-0.101	-0.024	33.921	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	349	ARG	1	0.768	0.855	36.525	-0.098	-0.098	0.000	0.000	0.000	0.000
332	A	350	ASP	-1	-0.831	-0.903	42.191	0.065	0.065	0.000	0.000	0.000	0.000
333	A	351	PHE	0	0.018	0.007	43.352	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	352	VAL	0	-0.022	-0.008	42.672	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	353	ALA	0	-0.067	-0.031	45.657	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	354	ASP	-1	-0.945	-0.968	48.196	0.052	0.052	0.000	0.000	0.000	0.000
337	A	355	GLY	0	-0.054	-0.024	49.182	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	356	GLY	0	-0.039	-0.005	46.761	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	357	SER	0	0.002	-0.012	46.018	0.003	0.003	0.000	0.000	0.000	0.000
340	A	358	LEU	0	0.055	0.007	39.818	0.001	0.001	0.000	0.000	0.000	0.000
341	A	359	ILE	0	0.006	0.011	40.999	0.002	0.002	0.000	0.000	0.000	0.000
342	A	360	GLY	0	0.014	0.010	42.424	0.000	0.000	0.000	0.000	0.000	0.000
343	A	361	LEU	0	-0.027	-0.011	38.936	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	362	VAL	0	0.016	0.011	36.753	0.001	0.001	0.000	0.000	0.000	0.000
345	A	363	LYS	1	0.874	0.946	38.819	-0.060	-0.060	0.000	0.000	0.000	0.000
346	A	364	LYS	1	0.948	0.985	41.055	-0.065	-0.065	0.000	0.000	0.000	0.000
347	A	365	HIS	0	0.017	-0.036	35.768	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	366	CYS	0	-0.059	-0.014	36.739	0.003	0.003	0.000	0.000	0.000	0.000
349	A	367	GLU	-1	-0.888	-0.948	37.964	0.057	0.057	0.000	0.000	0.000	0.000
350	A	368	ILE	0	-0.076	-0.036	36.636	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	369	TRP	0	0.015	0.011	30.360	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	370	ALA	0	-0.044	-0.007	35.544	-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:3:LEU)