FMO DATABASE

FMODB ID: LN7Q9

Calculation Name: 2HPG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HPG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYF8

Base Structure: X-ray

Registration Date: 2023-09-22

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	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5019616.608121
FMO2-HF: Nuclear repulsion	4893172.335942
FMO2-HF: Total energy	-126444.272179
FMO2-MP2: Total energy	-126814.274355

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:19:VAL)

Summations of interaction energy for fragment #1(A:19:VAL)

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.
8.157	-2.38	0.397	12.065	-1.925	-0.006

Interaction energy analysis for fragmet #1(A:19:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.007

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	21	GLY	0	0.018	-0.001	2.526	7.731	-2.997	0.395	12.100	-1.768	-0.006
4	A	22	ALA	0	0.031	0.028	4.540	-0.903	-0.712	0.002	-0.035	-0.157	0.000
5	A	23	LYS	1	0.938	0.987	7.172	-0.357	-0.357	0.000	0.000	0.000	0.000
6	A	24	TYR	0	-0.017	-0.020	9.593	-0.168	-0.168	0.000	0.000	0.000	0.000
7	A	25	THR	0	-0.029	-0.018	9.604	0.139	0.139	0.000	0.000	0.000	0.000
8	A	26	LEU	0	-0.033	0.002	12.007	-0.086	-0.086	0.000	0.000	0.000	0.000
9	A	27	ARG	1	0.908	0.963	10.749	-0.609	-0.609	0.000	0.000	0.000	0.000
10	A	28	PHE	0	0.033	0.012	16.751	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	29	GLY	0	0.043	0.021	20.177	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	30	HIS	0	-0.062	-0.051	22.679	0.002	0.002	0.000	0.000	0.000	0.000
13	A	31	VAL	0	-0.013	0.019	23.541	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	32	LEU	0	-0.022	-0.019	26.239	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	33	ALA	0	0.027	0.019	27.388	0.001	0.001	0.000	0.000	0.000	0.000
16	A	34	PRO	0	0.008	-0.021	25.191	0.005	0.005	0.000	0.000	0.000	0.000
17	A	35	GLY	0	-0.012	-0.002	26.044	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	36	GLU	-1	-0.904	-0.938	27.596	0.039	0.039	0.000	0.000	0.000	0.000
19	A	37	PRO	0	0.030	0.001	28.706	0.010	0.010	0.000	0.000	0.000	0.000
20	A	38	TYR	0	0.039	-0.009	28.468	0.007	0.007	0.000	0.000	0.000	0.000
21	A	39	HIS	0	0.074	0.058	21.350	0.003	0.003	0.000	0.000	0.000	0.000
22	A	40	GLN	0	-0.025	-0.027	24.257	0.012	0.012	0.000	0.000	0.000	0.000
23	A	41	ALA	0	-0.001	0.007	25.041	0.009	0.009	0.000	0.000	0.000	0.000
24	A	42	PHE	0	0.025	-0.003	22.568	0.014	0.014	0.000	0.000	0.000	0.000
25	A	43	LEU	0	-0.018	-0.004	19.363	0.029	0.029	0.000	0.000	0.000	0.000
26	A	44	LYS	1	0.797	0.891	20.593	-0.094	-0.094	0.000	0.000	0.000	0.000
27	A	45	TRP	0	0.003	0.000	20.967	0.017	0.017	0.000	0.000	0.000	0.000
28	A	46	ALA	0	0.020	0.007	17.302	0.021	0.021	0.000	0.000	0.000	0.000
29	A	47	LYS	1	0.971	0.989	17.623	-0.086	-0.086	0.000	0.000	0.000	0.000
30	A	48	ALA	0	0.013	0.017	18.485	0.019	0.019	0.000	0.000	0.000	0.000
31	A	49	VAL	0	0.019	0.000	17.034	0.010	0.010	0.000	0.000	0.000	0.000
32	A	50	GLU	-1	-0.855	-0.909	13.447	0.549	0.549	0.000	0.000	0.000	0.000
33	A	51	GLU	-1	-0.986	-0.993	15.239	0.237	0.237	0.000	0.000	0.000	0.000
34	A	52	LYS	1	0.888	0.941	17.507	-0.214	-0.214	0.000	0.000	0.000	0.000
35	A	53	THR	0	-0.035	-0.013	15.262	0.029	0.029	0.000	0.000	0.000	0.000
36	A	54	ASN	0	-0.028	-0.017	13.990	0.020	0.020	0.000	0.000	0.000	0.000
37	A	55	GLY	0	-0.004	0.001	11.018	0.056	0.056	0.000	0.000	0.000	0.000
38	A	56	ASP	-1	-0.873	-0.940	10.148	1.421	1.421	0.000	0.000	0.000	0.000
39	A	57	VAL	0	-0.056	-0.030	11.638	0.140	0.140	0.000	0.000	0.000	0.000
40	A	58	ARG	1	0.944	0.980	7.963	-0.848	-0.848	0.000	0.000	0.000	0.000
41	A	59	ILE	0	-0.048	-0.032	12.274	0.006	0.006	0.000	0.000	0.000	0.000
42	A	60	GLU	-1	-0.947	-0.978	13.033	0.328	0.328	0.000	0.000	0.000	0.000
43	A	61	VAL	0	-0.002	-0.005	15.276	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	62	PHE	0	-0.007	-0.016	15.496	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	63	PRO	0	-0.024	-0.026	20.701	0.000	0.000	0.000	0.000	0.000	0.000
46	A	64	SER	0	0.018	0.014	24.223	0.006	0.006	0.000	0.000	0.000	0.000
47	A	65	SER	0	0.022	0.025	26.490	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	66	GLN	0	-0.005	-0.017	28.049	0.004	0.004	0.000	0.000	0.000	0.000
49	A	67	LEU	0	-0.039	-0.018	28.627	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	68	GLY	0	0.001	0.005	31.774	0.006	0.006	0.000	0.000	0.000	0.000
51	A	69	VAL	0	-0.041	-0.020	28.338	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	70	GLU	-1	-0.939	-0.970	30.927	0.065	0.065	0.000	0.000	0.000	0.000
53	A	71	GLU	-1	-0.893	-0.949	25.894	0.111	0.111	0.000	0.000	0.000	0.000
54	A	72	ASP	-1	-0.919	-0.955	28.420	0.104	0.104	0.000	0.000	0.000	0.000
55	A	73	ILE	0	-0.001	-0.015	26.536	0.009	0.009	0.000	0.000	0.000	0.000
56	A	74	ILE	0	-0.029	-0.023	26.728	0.016	0.016	0.000	0.000	0.000	0.000
57	A	75	GLU	-1	-0.853	-0.924	28.421	0.138	0.138	0.000	0.000	0.000	0.000
58	A	76	GLN	0	-0.012	-0.007	21.939	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	77	ILE	0	-0.048	-0.011	23.885	0.021	0.021	0.000	0.000	0.000	0.000
60	A	78	ARG	1	0.922	0.967	25.399	-0.144	-0.144	0.000	0.000	0.000	0.000
61	A	79	MET	0	-0.085	-0.038	24.392	0.003	0.003	0.000	0.000	0.000	0.000
62	A	80	GLY	0	-0.003	0.005	22.596	0.013	0.013	0.000	0.000	0.000	0.000
63	A	81	ALA	0	-0.005	0.001	19.123	0.042	0.042	0.000	0.000	0.000	0.000
64	A	82	PRO	0	-0.032	-0.006	14.883	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	83	VAL	0	-0.040	-0.025	17.113	0.029	0.029	0.000	0.000	0.000	0.000
66	A	84	GLY	0	0.036	-0.006	19.824	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	85	TRP	0	-0.017	-0.001	22.500	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	86	ASN	0	-0.045	-0.024	25.402	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	87	THR	0	0.019	-0.001	27.904	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.828	-0.916	31.041	0.088	0.088	0.000	0.000	0.000	0.000
71	A	89	SER	0	0.025	0.006	34.620	0.002	0.002	0.000	0.000	0.000	0.000
72	A	90	ALA	0	-0.001	0.005	37.404	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	91	ARG	1	0.963	0.984	32.116	-0.105	-0.105	0.000	0.000	0.000	0.000
74	A	92	LEU	0	0.007	-0.006	31.879	0.000	0.000	0.000	0.000	0.000	0.000
75	A	93	GLY	0	0.023	0.010	35.753	0.000	0.000	0.000	0.000	0.000	0.000
76	A	94	MET	0	-0.116	-0.053	37.504	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	95	TYR	0	-0.036	-0.001	34.156	0.000	0.000	0.000	0.000	0.000	0.000
78	A	96	VAL	0	-0.011	-0.005	37.570	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	97	LYS	1	0.953	0.978	39.723	-0.064	-0.064	0.000	0.000	0.000	0.000
80	A	98	ASP	-1	-0.886	-0.962	42.762	0.072	0.072	0.000	0.000	0.000	0.000
81	A	99	ILE	0	-0.010	0.009	36.453	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	100	GLY	0	0.061	0.015	40.609	0.001	0.001	0.000	0.000	0.000	0.000
83	A	101	VAL	0	-0.086	-0.031	41.708	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	102	MET	0	-0.058	-0.022	39.117	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	103	ASN	0	-0.011	0.000	38.913	0.005	0.005	0.000	0.000	0.000	0.000
86	A	104	LEU	0	-0.032	-0.001	42.025	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	105	ALA	0	0.012	-0.008	45.793	0.001	0.001	0.000	0.000	0.000	0.000
88	A	106	TYR	0	-0.012	-0.037	47.963	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	107	PHE	0	0.057	0.057	42.946	0.000	0.000	0.000	0.000	0.000	0.000
90	A	108	ILE	0	0.008	-0.010	42.543	0.000	0.000	0.000	0.000	0.000	0.000
91	A	109	ASP	-1	-0.839	-0.920	46.069	0.048	0.048	0.000	0.000	0.000	0.000
92	A	110	PHE	0	-0.070	-0.038	49.728	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	111	MET	0	-0.083	-0.029	45.707	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	112	GLY	0	-0.027	-0.012	48.752	0.001	0.001	0.000	0.000	0.000	0.000
95	A	113	ALA	0	-0.037	0.003	46.147	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	114	LYS	1	0.837	0.900	48.105	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	115	THR	0	0.013	0.011	47.379	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	116	PRO	0	0.064	0.021	42.187	0.003	0.003	0.000	0.000	0.000	0.000
99	A	117	GLU	-1	-0.805	-0.893	42.443	0.059	0.059	0.000	0.000	0.000	0.000
100	A	118	GLU	-1	-0.873	-0.936	43.311	0.055	0.055	0.000	0.000	0.000	0.000
101	A	119	ALA	0	0.004	0.005	42.325	0.002	0.002	0.000	0.000	0.000	0.000
102	A	120	ILE	0	0.006	-0.003	37.369	0.005	0.005	0.000	0.000	0.000	0.000
103	A	121	GLU	-1	-0.874	-0.933	40.063	0.086	0.086	0.000	0.000	0.000	0.000
104	A	122	VAL	0	0.046	0.019	42.538	0.003	0.003	0.000	0.000	0.000	0.000
105	A	123	LEU	0	-0.043	-0.014	37.372	0.003	0.003	0.000	0.000	0.000	0.000
106	A	124	LYS	1	0.940	0.974	36.949	-0.090	-0.090	0.000	0.000	0.000	0.000
107	A	125	LYS	1	0.872	0.935	39.470	-0.073	-0.073	0.000	0.000	0.000	0.000
108	A	126	ILE	0	0.026	0.007	40.044	0.000	0.000	0.000	0.000	0.000	0.000
109	A	127	LYS	1	0.871	0.967	32.972	-0.142	-0.142	0.000	0.000	0.000	0.000
110	A	128	GLN	0	-0.040	-0.020	38.411	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	129	SER	0	-0.024	-0.002	40.201	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	130	PRO	0	0.005	-0.016	41.522	0.005	0.005	0.000	0.000	0.000	0.000
113	A	131	THR	0	-0.038	-0.058	42.331	0.003	0.003	0.000	0.000	0.000	0.000
114	A	132	MET	0	0.009	0.024	37.802	0.004	0.004	0.000	0.000	0.000	0.000
115	A	133	GLN	0	0.005	-0.013	37.425	0.008	0.008	0.000	0.000	0.000	0.000
116	A	134	LYS	1	0.908	0.965	37.905	-0.078	-0.078	0.000	0.000	0.000	0.000
117	A	135	TRP	0	0.028	-0.009	38.871	0.004	0.004	0.000	0.000	0.000	0.000
118	A	136	LEU	0	0.018	-0.001	33.874	0.003	0.003	0.000	0.000	0.000	0.000
119	A	137	LYS	1	0.967	1.004	33.958	-0.115	-0.115	0.000	0.000	0.000	0.000
120	A	138	GLU	-1	-0.969	-0.999	35.285	0.100	0.100	0.000	0.000	0.000	0.000
121	A	139	LEU	0	0.002	-0.003	33.001	0.000	0.000	0.000	0.000	0.000	0.000
122	A	140	GLU	-1	-0.884	-0.925	29.000	0.202	0.202	0.000	0.000	0.000	0.000
123	A	141	GLN	0	-0.071	-0.049	31.351	0.007	0.007	0.000	0.000	0.000	0.000
124	A	142	ARG	1	0.905	0.949	33.693	-0.098	-0.098	0.000	0.000	0.000	0.000
125	A	143	PHE	0	-0.024	-0.021	32.814	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	144	GLY	0	0.043	0.038	28.868	0.004	0.004	0.000	0.000	0.000	0.000
127	A	145	ILE	0	-0.022	-0.008	27.575	0.017	0.017	0.000	0.000	0.000	0.000
128	A	146	LYS	1	0.898	0.974	25.969	-0.219	-0.219	0.000	0.000	0.000	0.000
129	A	147	VAL	0	-0.022	-0.022	27.535	0.005	0.005	0.000	0.000	0.000	0.000
130	A	148	LEU	0	-0.020	-0.013	22.996	0.002	0.002	0.000	0.000	0.000	0.000
131	A	149	SER	0	-0.001	-0.033	27.644	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	150	PHE	0	0.015	0.006	30.280	0.000	0.000	0.000	0.000	0.000	0.000
133	A	151	TYR	0	-0.060	-0.024	32.550	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	152	TRP	0	0.027	0.033	26.562	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	153	VAL	0	0.010	-0.002	32.934	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	154	GLN	0	-0.009	-0.032	33.683	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	155	GLY	0	0.032	0.024	36.568	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	156	TYR	0	-0.027	-0.030	40.230	0.002	0.002	0.000	0.000	0.000	0.000
139	A	157	ARG	1	0.844	0.928	39.086	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	158	HIS	0	0.023	0.018	44.466	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	159	PHE	0	0.003	-0.015	47.219	0.001	0.001	0.000	0.000	0.000	0.000
142	A	160	VAL	0	0.024	0.010	45.959	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	161	THR	0	0.019	-0.017	49.393	0.000	0.000	0.000	0.000	0.000	0.000
144	A	162	ASN	0	0.030	0.003	52.536	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	163	LYS	1	0.906	0.951	55.460	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	164	PRO	0	-0.017	0.017	56.462	0.001	0.001	0.000	0.000	0.000	0.000
147	A	165	ILE	0	-0.021	0.001	54.501	0.000	0.000	0.000	0.000	0.000	0.000
148	A	166	ARG	1	0.958	0.968	56.682	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	167	LYS	1	0.947	0.985	59.181	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	168	PRO	0	0.041	0.009	57.862	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	169	GLU	-1	-0.965	-0.984	58.940	0.021	0.021	0.000	0.000	0.000	0.000
152	A	170	ASP	-1	-0.774	-0.887	58.988	0.022	0.022	0.000	0.000	0.000	0.000
153	A	171	LEU	0	-0.034	-0.025	53.778	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	172	ASN	0	0.031	0.028	57.131	0.001	0.001	0.000	0.000	0.000	0.000
155	A	173	GLY	0	-0.049	-0.025	58.813	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	174	LEU	0	-0.034	-0.008	54.744	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	175	ARG	1	0.809	0.896	51.769	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	176	ILE	0	-0.002	0.013	48.326	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	177	ARG	1	0.911	0.947	39.286	-0.042	-0.042	0.000	0.000	0.000	0.000
160	A	178	THR	0	-0.063	-0.061	43.816	0.002	0.002	0.000	0.000	0.000	0.000
161	A	179	PRO	0	-0.022	-0.013	39.011	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	180	GLY	0	0.056	0.032	39.926	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	181	ALA	0	0.009	0.022	39.266	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	182	PRO	0	0.086	0.015	41.349	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	183	ALA	0	0.036	0.027	42.369	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	184	TRP	0	0.058	0.033	38.300	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	185	GLN	0	-0.007	-0.021	44.278	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	186	GLU	-1	-0.897	-0.965	46.963	0.042	0.042	0.000	0.000	0.000	0.000
169	A	187	SER	0	-0.012	-0.016	46.916	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	188	ILE	0	0.001	0.012	47.318	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	189	ARG	1	0.967	0.986	50.107	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	190	SER	0	-0.128	-0.062	52.248	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	191	LEU	0	-0.015	-0.020	50.825	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	192	GLY	0	0.010	0.003	54.591	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	193	ALA	0	-0.035	0.005	52.562	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	194	ILE	0	-0.009	-0.009	52.550	0.001	0.001	0.000	0.000	0.000	0.000
177	A	195	PRO	0	-0.041	-0.006	48.186	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	196	VAL	0	0.038	0.009	47.067	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	197	ALA	0	0.008	0.014	42.527	0.001	0.001	0.000	0.000	0.000	0.000
180	A	198	VAL	0	0.033	0.005	42.197	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	199	ASN	0	0.038	0.032	35.232	0.002	0.002	0.000	0.000	0.000	0.000
182	A	200	PHE	0	0.036	0.006	36.410	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	201	GLY	0	0.044	0.022	36.950	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	202	GLU	-1	-0.935	-0.972	37.763	0.020	0.020	0.000	0.000	0.000	0.000
185	A	203	ILE	0	-0.046	-0.015	40.907	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	204	TYR	0	0.074	0.033	42.741	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	205	THR	0	0.040	0.017	43.066	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	206	ALA	0	0.001	0.033	45.282	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	207	VAL	0	0.010	0.012	47.214	0.000	0.000	0.000	0.000	0.000	0.000
190	A	208	GLN	0	0.006	0.005	48.412	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	209	THR	0	-0.109	-0.096	48.761	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	210	ARG	1	0.932	0.968	51.283	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	211	ALA	0	0.011	0.019	49.134	0.000	0.000	0.000	0.000	0.000	0.000
194	A	212	VAL	0	-0.064	-0.037	47.614	0.002	0.002	0.000	0.000	0.000	0.000
195	A	213	ASP	-1	-0.816	-0.900	50.830	0.019	0.019	0.000	0.000	0.000	0.000
196	A	214	GLY	0	0.009	-0.012	49.882	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	215	ALA	0	-0.043	-0.010	44.928	0.001	0.001	0.000	0.000	0.000	0.000
198	A	216	GLU	-1	-0.746	-0.857	44.068	0.047	0.047	0.000	0.000	0.000	0.000
199	A	217	LEU	0	-0.057	-0.023	40.685	0.003	0.003	0.000	0.000	0.000	0.000
200	A	218	THR	0	0.075	0.051	39.038	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	219	TYR	0	0.019	-0.039	42.123	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	220	ALA	0	0.018	0.020	37.517	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	221	ASN	0	-0.059	-0.030	37.030	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	222	VAL	0	0.009	-0.002	39.453	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	223	TYR	0	0.014	-0.010	40.131	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	224	ASN	0	-0.009	-0.016	36.080	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	225	GLY	0	-0.025	0.001	38.577	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	226	GLY	0	0.002	-0.001	40.169	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	227	LEU	0	-0.011	-0.019	42.622	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	228	TYR	0	-0.006	-0.005	43.472	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	229	GLU	-1	-0.961	-0.968	46.752	0.005	0.005	0.000	0.000	0.000	0.000
212	A	230	VAL	0	-0.074	-0.028	47.529	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	231	LEU	0	-0.059	-0.013	47.477	0.001	0.001	0.000	0.000	0.000	0.000
214	A	232	LYS	1	1.025	1.021	50.846	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	233	TYR	0	-0.022	-0.027	53.199	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	234	MET	0	0.018	0.033	45.496	0.001	0.001	0.000	0.000	0.000	0.000
217	A	235	SER	0	0.013	0.006	51.048	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	236	GLU	-1	-0.795	-0.882	50.010	0.034	0.034	0.000	0.000	0.000	0.000
219	A	237	THR	0	0.005	-0.001	50.975	0.002	0.002	0.000	0.000	0.000	0.000
220	A	238	GLY	0	0.011	0.004	47.764	0.001	0.001	0.000	0.000	0.000	0.000
221	A	239	HIS	1	0.834	0.911	46.541	-0.041	-0.041	0.000	0.000	0.000	0.000
222	A	240	PHE	0	-0.033	-0.005	43.091	0.001	0.001	0.000	0.000	0.000	0.000
223	A	241	LEU	0	0.031	0.026	40.762	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	242	LEU	0	-0.044	-0.013	36.438	0.001	0.001	0.000	0.000	0.000	0.000
225	A	243	ILE	0	0.012	0.017	36.174	0.002	0.002	0.000	0.000	0.000	0.000
226	A	244	ASN	0	-0.004	0.006	31.680	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	245	PHE	0	-0.004	-0.026	31.939	0.002	0.002	0.000	0.000	0.000	0.000
228	A	246	GLU	-1	-0.764	-0.867	26.626	0.155	0.155	0.000	0.000	0.000	0.000
229	A	247	ILE	0	-0.033	-0.019	26.657	0.005	0.005	0.000	0.000	0.000	0.000
230	A	248	VAL	0	0.039	0.007	21.632	0.014	0.014	0.000	0.000	0.000	0.000
231	A	249	SER	0	0.033	0.036	21.935	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	250	ALA	0	0.016	-0.010	23.443	0.023	0.023	0.000	0.000	0.000	0.000
233	A	251	ASP	-1	-0.922	-0.951	23.147	0.249	0.249	0.000	0.000	0.000	0.000
234	A	252	TRP	0	0.050	0.014	15.538	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	253	PHE	0	0.012	0.005	20.035	0.036	0.036	0.000	0.000	0.000	0.000
236	A	254	ASN	0	-0.032	-0.025	21.969	0.014	0.014	0.000	0.000	0.000	0.000
237	A	255	SER	0	-0.111	-0.047	18.493	0.018	0.018	0.000	0.000	0.000	0.000
238	A	256	LEU	0	-0.020	-0.001	16.614	0.052	0.052	0.000	0.000	0.000	0.000
239	A	257	PRO	0	-0.003	0.005	17.819	-0.055	-0.055	0.000	0.000	0.000	0.000
240	A	258	LYS	1	0.935	0.944	20.731	-0.272	-0.272	0.000	0.000	0.000	0.000
241	A	259	GLU	-1	-0.917	-0.957	20.932	0.331	0.331	0.000	0.000	0.000	0.000
242	A	260	TYR	0	0.030	-0.004	14.682	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	261	GLN	0	-0.008	0.003	20.511	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	262	LYS	1	0.975	0.980	23.166	-0.211	-0.211	0.000	0.000	0.000	0.000
245	A	263	ILE	0	0.042	0.034	20.279	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	264	ILE	0	-0.016	-0.007	18.728	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	265	GLU	-1	-0.875	-0.961	22.480	0.201	0.201	0.000	0.000	0.000	0.000
248	A	266	GLU	-1	-0.965	-0.972	26.162	0.176	0.176	0.000	0.000	0.000	0.000
249	A	267	GLU	-1	-0.893	-0.969	22.896	0.187	0.187	0.000	0.000	0.000	0.000
250	A	268	MET	0	-0.065	-0.006	24.153	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	269	ASP	-1	-0.794	-0.884	26.382	0.140	0.140	0.000	0.000	0.000	0.000
252	A	270	LYS	1	0.915	0.960	27.992	-0.157	-0.157	0.000	0.000	0.000	0.000
253	A	271	ALA	0	-0.001	0.002	26.485	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	272	GLY	0	0.042	0.026	28.611	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	273	ILE	0	-0.024	-0.014	30.877	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	274	GLU	-1	-0.896	-0.927	29.995	0.096	0.096	0.000	0.000	0.000	0.000
257	A	275	VAL	0	-0.011	-0.008	30.436	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	276	SER	0	0.000	-0.011	32.842	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	277	LEU	0	-0.023	-0.014	35.699	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	278	LYS	1	0.978	1.005	32.916	-0.059	-0.059	0.000	0.000	0.000	0.000
261	A	279	ILE	0	-0.024	-0.017	33.729	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	280	MET	0	-0.061	-0.036	37.622	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	281	LYS	1	0.815	0.906	40.510	-0.053	-0.053	0.000	0.000	0.000	0.000
264	A	282	GLU	-1	-0.898	-0.941	38.560	0.046	0.046	0.000	0.000	0.000	0.000
265	A	283	LEU	0	-0.006	-0.003	34.990	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	284	GLU	-1	-0.775	-0.905	39.571	0.041	0.041	0.000	0.000	0.000	0.000
267	A	285	GLU	-1	-0.891	-0.946	41.867	0.039	0.039	0.000	0.000	0.000	0.000
268	A	286	GLU	-1	-0.950	-0.983	40.307	0.027	0.027	0.000	0.000	0.000	0.000
269	A	287	TYR	0	-0.031	-0.023	36.068	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	288	LYS	1	0.884	0.950	43.037	-0.031	-0.031	0.000	0.000	0.000	0.000
271	A	289	GLN	0	0.011	0.003	46.539	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	290	LYS	1	0.984	1.002	39.867	-0.022	-0.022	0.000	0.000	0.000	0.000
273	A	291	CYS	0	-0.052	-0.029	44.944	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	292	ILE	0	-0.036	-0.010	47.518	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	293	GLU	-1	-0.949	-0.979	47.792	0.012	0.012	0.000	0.000	0.000	0.000
276	A	294	LYS	1	0.858	0.946	45.419	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	295	GLY	0	-0.007	0.006	49.805	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	296	MET	0	-0.070	-0.020	48.622	0.001	0.001	0.000	0.000	0.000	0.000
279	A	297	ALA	0	-0.063	-0.028	52.337	0.000	0.000	0.000	0.000	0.000	0.000
280	A	298	VAL	0	0.019	0.001	51.264	0.001	0.001	0.000	0.000	0.000	0.000
281	A	299	ILE	0	-0.054	-0.018	53.861	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	300	PRO	0	0.058	0.024	54.286	0.002	0.002	0.000	0.000	0.000	0.000
283	A	301	ALA	0	0.052	0.022	52.926	0.000	0.000	0.000	0.000	0.000	0.000
284	A	302	SER	0	-0.016	-0.014	54.936	0.000	0.000	0.000	0.000	0.000	0.000
285	A	303	GLU	-1	-0.964	-0.978	58.141	0.020	0.020	0.000	0.000	0.000	0.000
286	A	304	ILE	0	-0.106	-0.046	54.722	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	305	ASP	-1	-0.853	-0.929	58.478	0.029	0.029	0.000	0.000	0.000	0.000
288	A	306	LYS	1	0.912	0.932	51.160	-0.038	-0.038	0.000	0.000	0.000	0.000
289	A	307	GLU	-1	-0.867	-0.921	56.400	0.037	0.037	0.000	0.000	0.000	0.000
290	A	308	ALA	0	0.044	0.037	58.701	0.001	0.001	0.000	0.000	0.000	0.000
291	A	309	PHE	0	-0.078	-0.049	54.354	0.000	0.000	0.000	0.000	0.000	0.000
292	A	310	MET	0	-0.048	-0.018	52.316	0.002	0.002	0.000	0.000	0.000	0.000
293	A	311	GLU	-1	-0.897	-0.955	55.231	0.034	0.034	0.000	0.000	0.000	0.000
294	A	312	LYS	1	0.876	0.938	56.607	-0.030	-0.030	0.000	0.000	0.000	0.000
295	A	313	ALA	0	0.029	0.016	51.757	0.001	0.001	0.000	0.000	0.000	0.000
296	A	314	LYS	1	0.947	0.992	52.882	-0.044	-0.044	0.000	0.000	0.000	0.000
297	A	315	GLN	0	-0.055	-0.045	54.530	0.001	0.001	0.000	0.000	0.000	0.000
298	A	316	ALA	0	0.016	0.011	50.047	0.000	0.000	0.000	0.000	0.000	0.000
299	A	317	TYR	0	0.006	-0.004	48.486	0.003	0.003	0.000	0.000	0.000	0.000
300	A	318	LYS	1	0.875	0.931	51.318	-0.039	-0.039	0.000	0.000	0.000	0.000
301	A	319	ASN	0	-0.001	0.014	52.584	0.000	0.000	0.000	0.000	0.000	0.000
302	A	320	LEU	0	0.034	0.032	46.284	0.000	0.000	0.000	0.000	0.000	0.000
303	A	321	GLY	0	-0.045	-0.008	48.992	0.002	0.002	0.000	0.000	0.000	0.000
304	A	322	LEU	0	-0.013	-0.024	45.468	0.002	0.002	0.000	0.000	0.000	0.000
305	A	323	GLU	-1	-0.861	-0.940	49.055	0.051	0.051	0.000	0.000	0.000	0.000
306	A	324	ASN	0	-0.017	-0.022	51.453	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	325	ALA	0	0.019	0.024	46.050	0.001	0.001	0.000	0.000	0.000	0.000
308	A	326	LEU	0	0.037	0.024	47.626	0.002	0.002	0.000	0.000	0.000	0.000
309	A	327	ASN	0	-0.004	-0.011	49.007	0.000	0.000	0.000	0.000	0.000	0.000
310	A	328	GLN	0	-0.116	-0.069	47.975	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	329	LEU	0	0.043	0.007	43.273	0.001	0.001	0.000	0.000	0.000	0.000
312	A	330	ILE	0	0.003	-0.003	47.338	0.000	0.000	0.000	0.000	0.000	0.000
313	A	331	LYS	1	0.898	0.947	50.315	-0.060	-0.060	0.000	0.000	0.000	0.000
314	A	332	GLU	-1	-0.805	-0.852	45.987	0.077	0.077	0.000	0.000	0.000	0.000
315	A	333	VAL	0	0.015	0.013	45.279	0.002	0.002	0.000	0.000	0.000	0.000
316	A	334	LYS	1	0.891	0.955	47.908	-0.051	-0.051	0.000	0.000	0.000	0.000
317	A	335	GLY	0	0.042	0.042	50.080	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	336	GLU	-1	-1.012	-1.007	47.753	0.060	0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:VAL)