FMO DATABASE

FMODB ID: LNN19

Calculation Name: 2HF2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HF2

Chain ID: A

ChEMBL ID:

UniProt ID: P75792

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	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	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3659836.413404
FMO2-HF: Nuclear repulsion	3553797.999922
FMO2-HF: Total energy	-106038.413482
FMO2-MP2: Total energy	-106349.61524

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1: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.
-11.909	-4.087	4.519	-4.643	-7.698	-0.031

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	VAL	0	0.050	0.027	3.865	-0.960	0.369	-0.010	-0.570	-0.748	0.002
4	A	4	LYS	1	0.861	0.923	6.258	-0.066	-0.066	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.017	0.017	8.507	0.076	0.076	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.010	0.011	9.787	-0.165	-0.165	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.020	-0.012	12.517	0.068	0.068	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.000	-0.009	14.945	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.692	-0.792	17.994	-0.091	-0.091	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.025	-0.016	21.408	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.799	-0.904	24.408	-0.080	-0.080	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.028	0.029	24.877	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.066	-0.049	19.454	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.005	-0.020	20.230	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.075	-0.016	22.696	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.034	0.030	26.530	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.789	-0.895	28.681	-0.086	-0.086	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.090	-0.041	31.622	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.832	0.912	30.406	0.082	0.082	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.018	0.005	30.147	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.020	-0.012	24.928	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.012	-0.018	25.622	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.000	-0.007	25.857	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.000	-0.001	26.614	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.820	0.900	20.491	0.155	0.155	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.033	0.013	19.173	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	MET	0	0.007	0.019	21.991	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.003	-0.004	23.457	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.032	-0.040	18.564	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.034	-0.047	17.367	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.029	-0.023	19.459	0.018	0.018	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.846	-0.904	17.195	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.006	-0.014	13.469	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.877	0.940	15.276	0.022	0.022	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.836	0.907	17.447	0.046	0.046	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.830	0.928	10.164	0.255	0.255	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.016	0.006	12.631	0.050	0.050	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.118	-0.055	10.282	0.024	0.024	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.877	0.951	12.540	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.028	0.003	13.539	-0.058	-0.058	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.020	-0.017	15.036	0.032	0.032	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.034	0.031	17.362	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.011	-0.027	18.430	0.013	0.013	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.037	-0.042	20.443	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.055	0.017	23.849	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.031	-0.003	27.066	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.039	-0.002	28.228	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.025	0.002	26.584	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.056	0.008	29.087	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.054	0.037	30.938	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.006	0.015	25.021	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.005	-0.007	27.046	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.080	-0.037	28.670	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.033	0.024	27.603	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.019	-0.012	23.347	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.030	0.028	27.748	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.876	-0.953	28.736	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.033	-0.035	23.211	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.819	0.905	24.514	0.015	0.015	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.831	-0.910	25.862	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.853	-0.892	20.641	0.018	0.018	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.007	0.001	19.811	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.064	-0.037	18.160	0.018	0.018	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.001	-0.005	20.197	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.024	-0.009	18.879	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.037	0.014	22.013	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.821	-0.919	25.582	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.044	-0.033	24.292	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.004	0.008	23.475	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.033	-0.011	24.325	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.004	0.008	26.393	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.001	0.002	20.683	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.021	0.012	22.720	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.796	-0.902	19.200	0.043	0.043	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.024	0.020	20.361	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.073	0.058	23.269	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.892	0.951	25.461	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.034	0.020	25.426	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.084	-0.041	19.971	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.008	-0.027	23.838	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	HIS	1	0.825	0.898	25.683	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.023	0.008	28.524	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.916	-0.966	30.133	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.009	0.025	33.861	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.005	-0.043	36.864	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.825	0.895	39.409	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.020	0.022	42.596	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.758	-0.856	37.566	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.001	-0.003	40.684	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.916	0.957	42.291	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.038	-0.006	43.588	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.026	0.012	40.098	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.008	-0.002	43.526	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.010	0.006	46.195	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.783	-0.889	45.766	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.012	0.002	43.116	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.027	-0.009	47.465	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.778	0.872	50.126	0.014	0.014	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.893	-0.944	51.150	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.918	0.956	50.191	0.019	0.019	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.046	-0.029	45.935	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.007	0.036	48.067	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.000	-0.025	48.469	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.001	-0.002	43.860	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.009	-0.001	40.568	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.003	0.006	40.434	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.027	-0.016	35.888	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.059	0.020	36.554	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.044	-0.021	32.307	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.032	-0.019	35.197	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.130	-0.088	38.011	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.042	0.046	38.838	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.057	-0.063	40.129	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.033	0.013	43.638	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.057	0.036	46.623	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.927	-0.995	50.139	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.028	-0.011	52.775	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.004	0.016	50.617	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.016	0.004	52.295	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.872	-0.940	52.454	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.023	-0.013	52.305	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.020	0.012	45.096	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.038	0.019	47.812	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.017	0.001	47.663	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.016	0.007	45.331	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	MET	0	0.024	0.022	42.863	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.025	-0.018	42.816	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.836	0.915	43.134	0.023	0.023	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.043	-0.026	39.557	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.028	0.015	36.714	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.012	0.013	36.287	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.870	0.938	38.409	0.013	0.013	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.038	0.035	40.779	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.874	0.932	42.147	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.051	0.023	46.102	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.049	-0.014	47.451	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.859	0.923	50.260	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.802	-0.914	50.825	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.013	-0.012	45.181	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.059	-0.035	46.034	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.789	-0.869	47.780	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.038	-0.006	42.919	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.914	-0.944	43.168	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.770	-0.862	38.148	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.029	-0.011	35.610	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.010	-0.001	37.069	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.013	-0.015	32.026	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.818	0.907	32.647	0.038	0.038	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.001	-0.005	35.528	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.025	-0.029	37.770	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.001	-0.005	39.832	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.013	-0.003	42.833	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.062	-0.025	44.468	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.047	0.005	47.194	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.832	-0.930	45.803	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.925	-0.960	46.937	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.025	-0.015	49.194	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.002	0.018	42.362	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.002	-0.004	43.892	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.053	0.024	44.861	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.013	-0.003	44.183	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.004	-0.005	39.505	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.898	-0.945	42.194	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.783	0.885	44.119	0.017	0.017	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.018	-0.029	42.049	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	HIS	0	0.018	0.004	36.413	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.030	-0.017	40.829	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.058	-0.023	43.348	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.018	-0.001	40.189	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.828	-0.906	37.501	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.076	-0.035	35.799	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.061	-0.020	36.008	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.083	-0.052	35.158	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.960	1.008	32.118	0.047	0.047	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.003	0.005	35.664	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.043	-0.036	32.854	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.040	0.019	36.094	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.032	-0.015	35.849	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.012	0.009	37.292	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.014	-0.012	39.244	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.046	0.028	42.555	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	PHE	0	-0.016	-0.010	40.419	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.047	-0.013	39.437	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.813	-0.882	35.130	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.043	-0.021	36.856	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.053	0.012	30.379	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.064	0.034	30.604	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.012	0.000	30.128	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.006	0.019	27.392	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.086	-0.024	25.245	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	HIS	0	0.031	0.018	22.789	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.860	0.930	19.236	0.133	0.133	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.020	0.016	16.609	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.020	0.015	16.976	0.007	0.007	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.037	0.028	19.370	0.016	0.016	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.019	-0.003	13.864	0.011	0.011	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.033	-0.037	14.518	0.007	0.007	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.808	0.907	15.605	0.053	0.053	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.012	0.011	15.884	0.022	0.022	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.027	-0.010	10.305	0.020	0.020	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.983	0.989	12.985	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.847	0.937	15.054	-0.071	-0.071	0.000	0.000	0.000	0.000
203	A	203	TRP	0	-0.061	-0.049	12.779	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.913	-0.942	12.831	0.288	0.288	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.036	-0.010	7.724	0.118	0.118	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.025	0.009	5.988	-0.201	-0.201	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.057	0.008	6.652	-0.182	-0.182	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.004	-0.021	3.137	-0.699	-0.108	0.032	-0.157	-0.466	0.000
209	A	209	ASN	0	-0.044	-0.025	2.391	-6.448	-4.112	1.271	-1.751	-1.857	-0.023
210	A	210	VAL	0	0.003	0.008	4.389	0.308	0.362	-0.001	-0.012	-0.042	0.000
211	A	211	VAL	0	0.002	0.007	7.516	-0.152	-0.152	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.030	-0.021	9.386	0.103	0.103	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.005	0.007	12.731	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.043	0.012	15.795	0.023	0.023	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.850	-0.930	19.029	-0.143	-0.143	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.026	0.003	22.016	0.015	0.015	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.034	-0.002	22.772	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.024	-0.028	23.769	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.713	-0.838	18.881	-0.156	-0.156	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.004	0.009	18.368	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.907	-0.969	17.874	-0.118	-0.118	0.000	0.000	0.000	0.000
222	A	222	MET	0	-0.021	-0.006	15.104	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.022	-0.015	13.830	-0.052	-0.052	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.981	0.995	13.052	0.110	0.110	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.070	-0.023	11.596	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.021	-0.004	9.342	-0.046	-0.046	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.862	0.935	2.219	-1.810	-0.613	1.886	-0.857	-2.226	0.003
228	A	228	TYR	0	-0.056	-0.051	2.517	-1.327	0.988	1.341	-1.296	-2.359	-0.013
229	A	229	SER	0	0.043	0.037	7.792	0.043	0.043	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.029	-0.029	10.038	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.031	0.017	14.225	0.023	0.023	0.000	0.000	0.000	0.000
232	A	232	MET	0	-0.041	0.003	17.939	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.022	0.004	20.599	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.043	-0.042	23.064	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.015	0.020	21.917	0.008	0.008	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.025	0.018	23.958	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.817	-0.915	22.829	-0.151	-0.151	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.034	0.000	22.342	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.039	-0.016	19.576	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.859	0.931	18.424	0.120	0.120	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.068	-0.030	17.836	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.085	-0.026	16.399	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.029	-0.018	13.956	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.914	0.963	6.921	0.389	0.389	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.012	0.009	6.917	-0.054	-0.054	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.028	0.019	13.000	0.021	0.021	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.065	-0.038	15.893	-0.024	-0.024	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.797	-0.886	18.270	-0.165	-0.165	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.796	-0.883	21.803	-0.126	-0.126	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.011	-0.032	24.239	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.075	-0.046	25.137	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	HIS	1	0.793	0.862	25.817	0.115	0.115	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.770	-0.859	23.234	-0.122	-0.122	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.053	0.043	20.681	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.076	0.025	17.944	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.013	-0.007	17.268	-0.026	-0.026	0.000	0.000	0.000	0.000
257	A	257	ASN	0	0.029	0.015	18.327	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.004	0.010	12.430	-0.028	-0.028	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.026	-0.017	13.344	-0.056	-0.056	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.031	-0.020	14.548	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.046	0.027	12.495	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.038	-0.018	9.413	-0.065	-0.065	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.068	-0.035	11.144	0.020	0.020	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.838	-0.920	13.947	-0.187	-0.187	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.065	-0.020	9.560	0.019	0.019	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.040	0.039	10.340	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.020	0.008	9.553	-0.093	-0.093	0.000	0.000	0.000	0.000
268	A	268	PRO	0	-0.047	-0.029	6.745	0.086	0.086	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.019	-0.032	5.873	-0.329	-0.329	0.000	0.000	0.000	0.000
270	A	270	ASN	0	0.015	0.018	5.813	-0.118	-0.118	0.000	0.000	0.000	0.000

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