FMO DATABASE

FMODB ID: 6N12Z

Calculation Name: 3HP0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HP0

Chain ID: A

ChEMBL ID:

UniProt ID: P40805

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	250
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3338225.515394
FMO2-HF: Nuclear repulsion	3238072.095424
FMO2-HF: Total energy	-100153.419971
FMO2-MP2: Total energy	-100442.546954

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-3.195	-1.289	-0.017	-0.955	-0.934	-0.002

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.035

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	7	GLN	0	-0.012	-0.012	3.832	-2.382	-0.476	-0.017	-0.955	-0.934	-0.002
4	A	8	THR	0	-0.059	-0.045	6.548	0.249	0.249	0.000	0.000	0.000	0.000
5	A	9	ILE	0	0.001	0.017	6.772	0.292	0.292	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.865	0.930	6.014	0.084	0.084	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.009	0.014	5.986	0.438	0.438	0.000	0.000	0.000	0.000
8	A	12	ARG	1	0.835	0.921	7.485	0.622	0.622	0.000	0.000	0.000	0.000
9	A	13	PHE	0	0.044	0.016	8.571	0.066	0.066	0.000	0.000	0.000	0.000
10	A	14	GLN	0	-0.001	-0.011	12.504	0.028	0.028	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.005	0.006	16.028	0.001	0.001	0.000	0.000	0.000	0.000
12	A	16	SER	0	0.003	0.008	17.478	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.004	-0.002	16.978	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	18	CYS	0	-0.013	-0.002	11.870	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	19	TYR	0	-0.006	0.001	12.647	0.056	0.056	0.000	0.000	0.000	0.000
16	A	20	ILE	0	0.050	0.025	10.484	-0.158	-0.158	0.000	0.000	0.000	0.000
17	A	21	THR	0	-0.058	-0.020	10.564	0.162	0.162	0.000	0.000	0.000	0.000
18	A	22	PHE	0	0.068	0.025	10.345	-0.282	-0.282	0.000	0.000	0.000	0.000
19	A	23	HIS	0	-0.003	-0.007	7.876	0.148	0.148	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.925	0.943	10.181	0.318	0.318	0.000	0.000	0.000	0.000
21	A	25	PRO	0	0.026	0.001	12.202	0.066	0.066	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.910	-0.949	14.578	-0.265	-0.265	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.045	-0.013	16.626	0.038	0.038	0.000	0.000	0.000	0.000
24	A	28	ASN	0	0.005	-0.004	18.372	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.025	-0.014	15.237	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.056	0.015	17.194	0.016	0.016	0.000	0.000	0.000	0.000
27	A	31	ILE	0	-0.035	-0.013	16.492	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	32	ASN	0	-0.032	-0.019	14.580	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.860	-0.941	15.318	-0.209	-0.209	0.000	0.000	0.000	0.000
30	A	34	THR	0	-0.028	-0.022	8.979	0.021	0.021	0.000	0.000	0.000	0.000
31	A	35	LEU	0	0.023	0.019	10.169	-0.068	-0.068	0.000	0.000	0.000	0.000
32	A	36	ILE	0	0.025	0.008	11.255	-0.081	-0.081	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.860	-0.930	9.037	-0.315	-0.315	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.719	-0.848	6.172	-1.422	-1.422	0.000	0.000	0.000	0.000
35	A	39	CYS	0	-0.031	-0.006	7.953	-0.182	-0.182	0.000	0.000	0.000	0.000
36	A	40	LEU	0	0.010	0.007	10.663	0.028	0.028	0.000	0.000	0.000	0.000
37	A	41	GLN	0	-0.043	-0.014	5.332	-0.365	-0.365	0.000	0.000	0.000	0.000
38	A	42	VAL	0	0.026	0.008	7.056	0.029	0.029	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.005	-0.008	9.255	0.129	0.129	0.000	0.000	0.000	0.000
40	A	44	ASN	0	-0.003	-0.004	11.880	0.104	0.104	0.000	0.000	0.000	0.000
41	A	45	GLN	0	-0.015	0.004	6.191	0.144	0.144	0.000	0.000	0.000	0.000
42	A	46	CYS	0	-0.044	-0.002	12.014	0.078	0.078	0.000	0.000	0.000	0.000
43	A	47	GLU	-1	-0.819	-0.890	14.629	-0.192	-0.192	0.000	0.000	0.000	0.000
44	A	48	THR	0	-0.029	-0.031	16.524	0.023	0.023	0.000	0.000	0.000	0.000
45	A	49	SER	0	-0.031	-0.027	14.644	0.029	0.029	0.000	0.000	0.000	0.000
46	A	50	THR	0	0.004	-0.019	17.017	0.016	0.016	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.022	0.007	14.742	0.018	0.018	0.000	0.000	0.000	0.000
48	A	52	THR	0	-0.038	-0.028	18.210	0.006	0.006	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.032	-0.010	19.333	0.012	0.012	0.000	0.000	0.000	0.000
50	A	54	VAL	0	0.027	0.020	14.471	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.021	-0.015	16.046	0.041	0.041	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.034	0.025	15.200	-0.079	-0.079	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.830	-0.949	15.304	-0.380	-0.380	0.000	0.000	0.000	0.000
54	A	58	GLY	0	-0.009	-0.009	14.590	-0.081	-0.081	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.077	0.068	15.559	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	60	PRO	0	-0.019	0.004	17.383	0.031	0.031	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.866	-0.951	20.043	-0.258	-0.258	0.000	0.000	0.000	0.000
58	A	62	VAL	0	0.004	0.003	19.531	0.020	0.020	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.031	-0.035	18.770	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	64	CYM	-1	-0.804	-0.915	18.476	-0.385	-0.385	0.000	0.000	0.000	0.000
61	A	65	PHE	0	-0.042	-0.011	20.396	0.037	0.037	0.000	0.000	0.000	0.000
62	A	66	GLY	0	0.083	0.010	21.997	0.017	0.017	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.058	-0.019	21.673	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.762	-0.927	20.450	-0.201	-0.201	0.000	0.000	0.000	0.000
65	A	69	PHE	0	0.002	-0.009	22.536	0.017	0.017	0.000	0.000	0.000	0.000
66	A	70	GLN	0	0.051	0.025	23.701	0.016	0.016	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.877	-0.925	18.909	-0.207	-0.207	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.021	-0.013	23.253	0.015	0.015	0.000	0.000	0.000	0.000
69	A	73	TYR	0	-0.068	-0.047	26.136	0.016	0.016	0.000	0.000	0.000	0.000
70	A	74	GLN	0	-0.035	-0.032	23.550	0.010	0.010	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.784	-0.856	23.430	-0.071	-0.071	0.000	0.000	0.000	0.000
72	A	76	MET	0	0.029	-0.009	25.938	0.009	0.009	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.833	0.937	28.704	0.065	0.065	0.000	0.000	0.000	0.000
74	A	78	ARG	1	0.849	0.914	21.910	0.075	0.075	0.000	0.000	0.000	0.000
75	A	79	GLY	0	-0.014	-0.019	28.155	0.008	0.008	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.824	0.929	23.105	0.110	0.110	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.978	0.990	29.283	0.034	0.034	0.000	0.000	0.000	0.000
78	A	82	GLN	0	-0.036	-0.018	28.932	0.007	0.007	0.000	0.000	0.000	0.000
79	A	83	ALA	0	-0.001	0.004	27.872	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	84	SER	0	0.027	0.022	21.633	0.010	0.010	0.000	0.000	0.000	0.000
81	A	85	SER	0	0.010	0.006	22.367	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	86	GLN	0	0.034	0.003	21.828	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.850	-0.907	22.121	-0.134	-0.134	0.000	0.000	0.000	0.000
84	A	88	PRO	0	0.048	0.020	17.025	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	89	LEU	0	0.032	0.022	17.988	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	90	TYR	0	-0.019	-0.035	19.215	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.794	-0.897	20.022	-0.167	-0.167	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.008	0.011	14.595	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	93	TRP	0	-0.010	-0.006	18.003	0.011	0.011	0.000	0.000	0.000	0.000
90	A	94	MET	0	0.017	0.006	20.738	0.016	0.016	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.850	0.934	16.950	0.261	0.261	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.029	-0.010	16.638	0.002	0.002	0.000	0.000	0.000	0.000
93	A	97	GLN	0	0.036	0.020	20.086	0.017	0.017	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.066	-0.051	22.573	0.024	0.024	0.000	0.000	0.000	0.000
95	A	99	GLY	0	-0.022	-0.002	20.026	0.013	0.013	0.000	0.000	0.000	0.000
96	A	100	PRO	0	-0.036	-0.004	19.618	0.012	0.012	0.000	0.000	0.000	0.000
97	A	101	TYR	0	-0.021	-0.043	17.136	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	102	VAL	0	-0.012	0.004	21.335	0.004	0.004	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.012	-0.018	18.840	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	104	ILE	0	-0.027	-0.037	20.013	0.030	0.030	0.000	0.000	0.000	0.000
101	A	105	SER	0	0.054	0.011	19.830	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	106	HIS	0	-0.046	-0.027	19.791	0.058	0.058	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.010	-0.023	20.983	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.872	0.932	21.745	0.251	0.251	0.000	0.000	0.000	0.000
105	A	109	GLY	0	0.035	0.027	23.197	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.926	0.967	25.498	0.169	0.169	0.000	0.000	0.000	0.000
107	A	111	VAL	0	0.004	0.013	23.569	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	112	ASN	0	-0.055	-0.004	25.048	0.025	0.025	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.030	-0.006	25.744	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.063	0.018	23.050	0.001	0.001	0.000	0.000	0.000	0.000
111	A	115	GLY	0	0.075	0.031	21.283	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.048	-0.039	22.331	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.006	0.013	23.384	0.011	0.011	0.000	0.000	0.000	0.000
114	A	118	PHE	0	0.019	0.000	16.274	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	119	VAL	0	0.007	0.000	21.197	0.004	0.004	0.000	0.000	0.000	0.000
116	A	120	SER	0	-0.059	-0.048	23.826	0.019	0.019	0.000	0.000	0.000	0.000
117	A	121	ALA	0	-0.058	-0.026	22.183	0.014	0.014	0.000	0.000	0.000	0.000
118	A	122	THR	0	-0.039	0.011	20.319	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	123	ASP	-1	-0.813	-0.888	22.914	-0.202	-0.202	0.000	0.000	0.000	0.000
120	A	124	ILE	0	-0.073	-0.039	24.430	0.019	0.019	0.000	0.000	0.000	0.000
121	A	125	ALA	0	-0.002	0.029	24.261	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.006	0.015	23.874	0.017	0.017	0.000	0.000	0.000	0.000
123	A	127	ALA	0	0.025	0.006	25.357	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.738	-0.843	26.192	-0.178	-0.178	0.000	0.000	0.000	0.000
125	A	129	GLN	0	-0.052	-0.061	28.802	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.033	-0.021	27.221	0.010	0.010	0.000	0.000	0.000	0.000
127	A	131	ALA	0	-0.070	-0.011	27.202	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	132	SER	0	-0.003	0.003	28.348	0.014	0.014	0.000	0.000	0.000	0.000
129	A	133	PHE	0	0.022	-0.001	26.764	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	134	SER	0	-0.010	-0.002	29.607	0.013	0.013	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.006	0.004	29.924	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.045	0.025	31.413	0.007	0.007	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.810	-0.932	30.278	-0.138	-0.138	0.000	0.000	0.000	0.000
134	A	138	LEU	0	0.040	0.027	33.115	0.005	0.005	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.052	-0.015	35.778	0.006	0.006	0.000	0.000	0.000	0.000
136	A	140	PHE	0	-0.069	-0.041	32.865	0.005	0.005	0.000	0.000	0.000	0.000
137	A	141	GLY	0	0.009	0.018	36.454	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	LEU	0	-0.035	-0.010	31.718	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	143	TYR	0	0.056	-0.005	32.829	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	PRO	0	0.050	0.041	29.261	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.016	-0.017	29.995	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	146	CYS	0	-0.019	-0.014	24.963	0.005	0.005	0.000	0.000	0.000	0.000
143	A	147	VAL	0	0.037	0.018	25.335	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.002	-0.009	27.355	0.000	0.000	0.000	0.000	0.000	0.000
145	A	149	PRO	0	0.010	0.016	29.093	0.005	0.005	0.000	0.000	0.000	0.000
146	A	150	PHE	0	0.009	0.002	24.430	0.003	0.003	0.000	0.000	0.000	0.000
147	A	151	LEU	0	0.018	0.017	28.568	0.003	0.003	0.000	0.000	0.000	0.000
148	A	152	ILE	0	-0.048	-0.038	30.539	0.007	0.007	0.000	0.000	0.000	0.000
149	A	153	ARG	1	0.910	0.971	29.155	0.158	0.158	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.740	0.864	27.093	0.180	0.180	0.000	0.000	0.000	0.000
151	A	155	ILE	0	-0.006	0.010	32.595	0.006	0.006	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.004	0.012	35.515	0.008	0.008	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.920	0.928	36.450	0.093	0.093	0.000	0.000	0.000	0.000
154	A	158	GLN	0	0.033	0.014	38.948	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	159	LYS	1	0.888	0.956	37.713	0.096	0.096	0.000	0.000	0.000	0.000
156	A	160	ALA	0	0.059	0.033	34.794	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	161	HIS	0	-0.005	0.007	36.273	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	162	TYR	0	0.003	-0.001	39.131	0.000	0.000	0.000	0.000	0.000	0.000
159	A	163	MET	0	0.006	0.013	32.049	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	THR	0	-0.019	-0.022	35.041	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	165	LEU	0	-0.038	-0.019	36.669	0.002	0.002	0.000	0.000	0.000	0.000
162	A	166	MET	0	-0.033	-0.017	40.007	0.004	0.004	0.000	0.000	0.000	0.000
163	A	167	THR	0	-0.008	0.008	35.973	0.001	0.001	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.858	0.952	35.672	0.094	0.094	0.000	0.000	0.000	0.000
165	A	169	PRO	0	0.016	-0.020	32.374	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	170	ILE	0	-0.082	-0.033	33.655	0.008	0.008	0.000	0.000	0.000	0.000
167	A	171	SER	0	-0.007	-0.043	33.480	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	172	VAL	0	0.028	0.009	30.930	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	GLN	0	0.023	0.002	33.194	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	174	GLU	-1	-0.769	-0.853	36.755	-0.102	-0.102	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.016	0.009	32.018	0.001	0.001	0.000	0.000	0.000	0.000
172	A	176	SER	0	-0.003	-0.004	34.186	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-1.002	-1.000	35.055	-0.089	-0.089	0.000	0.000	0.000	0.000
174	A	178	TRP	0	-0.056	-0.057	36.013	0.004	0.004	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.076	0.055	34.621	0.002	0.002	0.000	0.000	0.000	0.000
176	A	180	LEU	0	-0.078	-0.029	29.077	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	181	ILE	0	-0.030	-0.015	28.166	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	182	ASP	-1	-0.787	-0.864	29.024	-0.154	-0.154	0.000	0.000	0.000	0.000
179	A	183	ALA	0	-0.028	-0.032	29.774	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	184	PHE	0	0.031	-0.002	29.894	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.907	-0.967	30.202	-0.111	-0.111	0.000	0.000	0.000	0.000
182	A	186	ALA	0	0.022	0.015	29.838	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.935	-0.965	28.822	-0.121	-0.121	0.000	0.000	0.000	0.000
184	A	188	SER	0	0.009	-0.006	24.822	0.002	0.002	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.822	-0.914	22.436	-0.238	-0.238	0.000	0.000	0.000	0.000
186	A	190	VAL	0	-0.075	-0.031	24.607	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	191	LEU	0	0.027	0.019	27.674	0.004	0.004	0.000	0.000	0.000	0.000
188	A	192	LEU	0	0.054	0.045	20.199	0.006	0.006	0.000	0.000	0.000	0.000
189	A	193	ARG	1	0.965	0.967	23.061	0.170	0.170	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.937	0.977	25.436	0.125	0.125	0.000	0.000	0.000	0.000
191	A	195	HIS	0	0.002	-0.003	25.945	0.013	0.013	0.000	0.000	0.000	0.000
192	A	196	LEU	0	0.015	0.008	20.771	0.008	0.008	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.059	-0.026	24.628	0.009	0.009	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.905	0.943	27.490	0.111	0.111	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.058	0.035	24.151	0.007	0.007	0.000	0.000	0.000	0.000
196	A	200	ARG	1	0.950	0.997	24.639	0.116	0.116	0.000	0.000	0.000	0.000
197	A	201	ARG	1	0.918	0.947	26.260	0.100	0.100	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.015	0.015	27.410	0.010	0.010	0.000	0.000	0.000	0.000
199	A	203	ASN	0	0.002	-0.006	26.719	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.881	0.922	18.767	0.229	0.229	0.000	0.000	0.000	0.000
201	A	205	LYS	1	0.998	1.007	24.744	0.070	0.070	0.000	0.000	0.000	0.000
202	A	206	GLY	0	0.022	0.015	27.559	0.003	0.003	0.000	0.000	0.000	0.000
203	A	207	ILE	0	0.014	0.013	24.305	0.002	0.002	0.000	0.000	0.000	0.000
204	A	208	ALA	0	0.015	0.012	24.646	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	209	HIS	0	-0.046	-0.029	26.152	0.007	0.007	0.000	0.000	0.000	0.000
206	A	210	TYR	0	-0.016	-0.002	29.391	0.003	0.003	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.828	0.907	22.682	0.220	0.220	0.000	0.000	0.000	0.000
208	A	212	GLN	0	-0.003	0.003	25.893	0.010	0.010	0.000	0.000	0.000	0.000
209	A	213	PHE	0	0.004	0.005	29.225	0.005	0.005	0.000	0.000	0.000	0.000
210	A	214	MET	0	0.003	0.003	30.466	0.007	0.007	0.000	0.000	0.000	0.000
211	A	215	SER	0	0.019	0.006	27.367	0.002	0.002	0.000	0.000	0.000	0.000
212	A	216	SER	0	-0.109	-0.052	30.571	0.006	0.006	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.025	-0.012	33.494	0.006	0.006	0.000	0.000	0.000	0.000
214	A	218	ASP	-1	-0.804	-0.901	33.382	-0.104	-0.104	0.000	0.000	0.000	0.000
215	A	219	HIS	0	-0.061	-0.023	32.326	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	220	GLN	0	-0.048	-0.015	32.878	0.002	0.002	0.000	0.000	0.000	0.000
217	A	221	VAL	0	0.013	0.002	26.868	0.003	0.003	0.000	0.000	0.000	0.000
218	A	222	SER	0	0.073	0.032	28.645	0.000	0.000	0.000	0.000	0.000	0.000
219	A	223	ARG	1	0.901	0.950	29.714	0.084	0.084	0.000	0.000	0.000	0.000
220	A	224	ALA	0	-0.002	0.004	31.767	0.006	0.006	0.000	0.000	0.000	0.000
221	A	225	LYS	1	0.817	0.890	24.088	0.141	0.141	0.000	0.000	0.000	0.000
222	A	226	ALA	0	0.050	0.025	29.463	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	227	THR	0	0.012	0.019	31.258	0.003	0.003	0.000	0.000	0.000	0.000
224	A	228	ALA	0	0.015	0.016	29.404	0.002	0.002	0.000	0.000	0.000	0.000
225	A	229	LEU	0	-0.016	-0.023	25.120	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	230	THR	0	-0.058	-0.046	29.137	0.004	0.004	0.000	0.000	0.000	0.000
227	A	231	ALA	0	0.013	0.014	32.521	0.003	0.003	0.000	0.000	0.000	0.000
228	A	232	ASN	0	-0.055	-0.024	26.815	0.001	0.001	0.000	0.000	0.000	0.000
229	A	233	GLN	0	0.034	-0.007	29.720	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	ASP	-1	-0.835	-0.934	31.059	-0.072	-0.072	0.000	0.000	0.000	0.000
231	A	235	MET	0	-0.076	-0.009	30.070	0.004	0.004	0.000	0.000	0.000	0.000
232	A	236	PHE	0	0.029	0.005	28.043	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	237	SER	0	-0.044	-0.013	32.080	0.002	0.002	0.000	0.000	0.000	0.000
234	A	238	ASP	-1	-0.879	-0.938	34.146	-0.059	-0.059	0.000	0.000	0.000	0.000
235	A	239	PRO	0	-0.014	-0.001	36.922	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	240	GLN	0	0.018	-0.004	38.993	0.003	0.003	0.000	0.000	0.000	0.000
237	A	241	ASN	0	0.014	0.007	35.428	0.000	0.000	0.000	0.000	0.000	0.000
238	A	242	GLN	0	-0.053	-0.025	33.718	0.001	0.001	0.000	0.000	0.000	0.000
239	A	243	MET	0	-0.013	-0.005	35.248	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	244	GLY	0	-0.003	0.012	37.707	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	ILE	0	-0.007	-0.018	30.931	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	246	ILE	0	-0.042	-0.032	32.965	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.911	0.967	34.424	0.067	0.067	0.000	0.000	0.000	0.000
244	A	248	TYR	0	0.017	0.024	31.074	0.003	0.003	0.000	0.000	0.000	0.000
245	A	249	VAL	0	-0.053	-0.005	29.449	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	250	GLU	-1	-0.934	-0.963	31.959	-0.062	-0.062	0.000	0.000	0.000	0.000
247	A	251	THR	0	-0.051	-0.038	34.669	0.005	0.005	0.000	0.000	0.000	0.000
248	A	252	GLY	0	0.028	0.027	36.965	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	253	GLN	0	-0.011	-0.013	35.836	0.000	0.000	0.000	0.000	0.000	0.000
250	A	254	PHE	0	0.027	0.021	38.973	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)