FMO DATABASE

FMODB ID: 2JVQR

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	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	250
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3336635.994832
FMO2-HF: Nuclear repulsion	3236484.069946
FMO2-HF: Total energy	-100151.924886
FMO2-MP2: Total energy	-100441.198791

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.
-4.758	-2.04	0.193	-1.434	-1.478	-0.008

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 : -0.015 / q_NPA : -0.025

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	-0.004	-0.005	2.962	-4.140	-1.524	0.195	-1.433	-1.379	-0.008
4	A	8	THR	0	-0.050	-0.020	5.324	0.133	0.196	-0.001	-0.001	-0.061	0.000
5	A	9	ILE	0	-0.009	0.015	6.812	0.247	0.247	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.870	0.938	5.888	0.269	0.269	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.019	0.018	5.964	0.381	0.381	0.000	0.000	0.000	0.000
8	A	12	ARG	1	0.879	0.929	7.468	0.464	0.464	0.000	0.000	0.000	0.000
9	A	13	PHE	0	0.055	0.026	8.630	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	14	GLN	0	0.016	0.005	12.500	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.011	0.011	16.022	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	16	SER	0	0.016	0.005	17.480	0.009	0.009	0.000	0.000	0.000	0.000
13	A	17	VAL	0	0.014	0.010	16.603	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	18	CYS	0	-0.016	-0.003	11.788	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	19	TYR	0	-0.022	-0.005	12.642	0.026	0.026	0.000	0.000	0.000	0.000
16	A	20	ILE	0	0.060	0.028	10.590	-0.089	-0.089	0.000	0.000	0.000	0.000
17	A	21	THR	0	-0.031	-0.008	10.556	0.101	0.101	0.000	0.000	0.000	0.000
18	A	22	PHE	0	0.043	0.015	10.223	-0.249	-0.249	0.000	0.000	0.000	0.000
19	A	23	HIS	0	-0.025	-0.030	7.372	0.189	0.189	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.931	0.951	9.854	0.293	0.293	0.000	0.000	0.000	0.000
21	A	25	PRO	0	0.025	0.002	11.880	0.083	0.083	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.905	-0.950	14.107	-0.410	-0.410	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.032	-0.001	16.049	0.043	0.043	0.000	0.000	0.000	0.000
24	A	28	ASN	0	-0.026	0.006	17.677	0.014	0.014	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.021	-0.014	15.359	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.040	0.001	16.814	0.034	0.034	0.000	0.000	0.000	0.000
27	A	31	ILE	0	-0.050	-0.026	15.744	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	32	ASN	0	-0.042	-0.017	13.607	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.862	-0.945	15.372	-0.054	-0.054	0.000	0.000	0.000	0.000
30	A	34	THR	0	-0.028	-0.021	8.838	0.060	0.060	0.000	0.000	0.000	0.000
31	A	35	LEU	0	0.035	0.023	10.282	0.030	0.030	0.000	0.000	0.000	0.000
32	A	36	ILE	0	0.029	0.004	11.351	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.907	-0.955	9.449	0.250	0.250	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.739	-0.890	5.923	-0.986	-0.986	0.000	0.000	0.000	0.000
35	A	39	CYS	0	-0.025	-0.003	8.040	-0.128	-0.128	0.000	0.000	0.000	0.000
36	A	40	LEU	0	0.012	0.013	10.726	0.021	0.021	0.000	0.000	0.000	0.000
37	A	41	GLN	0	-0.005	0.001	4.945	-0.337	-0.298	-0.001	0.000	-0.038	0.000
38	A	42	VAL	0	0.019	0.008	7.254	0.033	0.033	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.010	-0.019	9.262	0.064	0.064	0.000	0.000	0.000	0.000
40	A	44	ASN	0	0.002	-0.002	11.880	0.021	0.021	0.000	0.000	0.000	0.000
41	A	45	GLN	0	-0.009	0.012	6.409	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	46	CYS	0	-0.058	0.002	11.975	0.017	0.017	0.000	0.000	0.000	0.000
43	A	47	GLU	-1	-0.911	-0.948	14.596	0.042	0.042	0.000	0.000	0.000	0.000
44	A	48	THR	0	0.006	-0.005	16.500	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	49	SER	0	-0.064	-0.052	14.723	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	50	THR	0	-0.014	-0.045	16.952	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.008	0.027	14.770	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	52	THR	0	-0.049	-0.034	18.157	0.004	0.004	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.021	-0.004	19.350	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	54	VAL	0	0.029	0.021	14.582	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.029	-0.018	16.026	0.017	0.017	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.013	0.012	15.185	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.897	-0.975	15.042	-0.311	-0.311	0.000	0.000	0.000	0.000
54	A	58	GLY	0	-0.010	-0.013	14.502	-0.066	-0.066	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.072	0.108	15.446	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	60	PRO	0	-0.043	-0.007	17.300	0.035	0.035	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.859	-0.945	20.002	-0.284	-0.284	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.008	-0.010	19.494	0.021	0.021	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.033	-0.074	19.265	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	64	CYM	-1	-0.793	-0.900	18.361	-0.281	-0.281	0.000	0.000	0.000	0.000
61	A	65	PHE	0	-0.027	-0.009	20.106	0.032	0.032	0.000	0.000	0.000	0.000
62	A	66	GLY	0	0.076	0.009	21.384	0.020	0.020	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.053	-0.016	20.887	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.774	-0.930	19.322	-0.197	-0.197	0.000	0.000	0.000	0.000
65	A	69	PHE	0	0.010	-0.005	21.562	0.021	0.021	0.000	0.000	0.000	0.000
66	A	70	GLN	0	0.049	0.025	22.658	0.020	0.020	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.868	-0.915	17.877	-0.163	-0.163	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.026	-0.022	22.155	0.020	0.020	0.000	0.000	0.000	0.000
69	A	73	TYR	0	-0.043	-0.023	25.115	0.017	0.017	0.000	0.000	0.000	0.000
70	A	74	GLN	0	-0.035	-0.029	22.335	0.003	0.003	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.779	-0.853	22.599	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	76	MET	0	0.008	-0.020	25.115	0.012	0.012	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.825	0.922	27.795	0.062	0.062	0.000	0.000	0.000	0.000
74	A	78	ARG	1	0.841	0.908	21.074	0.048	0.048	0.000	0.000	0.000	0.000
75	A	79	GLY	0	-0.011	-0.017	27.461	0.006	0.006	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.829	0.934	22.844	0.051	0.051	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.983	0.996	28.662	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	82	GLN	0	-0.089	-0.048	29.405	0.008	0.008	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.009	0.003	27.973	0.001	0.001	0.000	0.000	0.000	0.000
80	A	84	SER	0	0.039	0.031	21.781	0.013	0.013	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.002	0.000	22.523	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	86	GLN	0	0.062	0.015	21.923	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.913	-0.944	22.019	0.016	0.016	0.000	0.000	0.000	0.000
84	A	88	PRO	0	0.047	0.018	17.126	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	89	LEU	0	0.032	0.027	18.322	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	90	TYR	0	-0.020	-0.042	19.306	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.778	-0.896	19.887	0.003	0.003	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.002	0.009	14.727	0.000	0.000	0.000	0.000	0.000	0.000
89	A	93	TRP	0	-0.006	-0.004	18.069	0.004	0.004	0.000	0.000	0.000	0.000
90	A	94	MET	0	0.018	0.005	20.801	0.004	0.004	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.950	0.981	17.044	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.049	-0.014	16.675	0.003	0.003	0.000	0.000	0.000	0.000
93	A	97	GLN	0	0.019	0.005	20.121	0.008	0.008	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.044	-0.024	22.629	0.009	0.009	0.000	0.000	0.000	0.000
95	A	99	GLY	0	-0.029	-0.007	20.033	0.010	0.010	0.000	0.000	0.000	0.000
96	A	100	PRO	0	-0.017	0.001	19.553	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	101	TYR	0	-0.043	-0.057	17.009	0.005	0.005	0.000	0.000	0.000	0.000
98	A	102	VAL	0	-0.003	0.005	21.321	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.007	-0.007	18.891	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	104	ILE	0	-0.013	-0.030	20.031	0.013	0.013	0.000	0.000	0.000	0.000
101	A	105	SER	0	0.056	0.016	19.815	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	106	HIS	0	-0.045	-0.021	19.970	0.039	0.039	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.009	-0.020	20.846	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.924	0.984	21.037	0.229	0.229	0.000	0.000	0.000	0.000
105	A	109	GLY	0	0.057	0.002	23.103	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.910	0.956	25.414	0.174	0.174	0.000	0.000	0.000	0.000
107	A	111	VAL	0	-0.010	0.013	23.631	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	112	ASN	0	-0.028	0.004	24.710	0.024	0.024	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.028	-0.009	25.362	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.059	0.021	22.867	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	115	GLY	0	0.077	0.020	21.242	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.041	-0.035	22.202	0.005	0.005	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.001	0.011	23.477	0.012	0.012	0.000	0.000	0.000	0.000
114	A	118	PHE	0	0.001	-0.005	16.236	0.007	0.007	0.000	0.000	0.000	0.000
115	A	119	VAL	0	0.021	0.002	21.264	0.009	0.009	0.000	0.000	0.000	0.000
116	A	120	SER	0	-0.071	-0.064	23.883	0.014	0.014	0.000	0.000	0.000	0.000
117	A	121	ALA	0	-0.027	-0.011	22.247	0.011	0.011	0.000	0.000	0.000	0.000
118	A	122	THR	0	-0.080	-0.008	20.372	0.006	0.006	0.000	0.000	0.000	0.000
119	A	123	ASP	-1	-0.797	-0.889	22.951	-0.060	-0.060	0.000	0.000	0.000	0.000
120	A	124	ILE	0	-0.073	-0.035	24.451	0.008	0.008	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.000	0.036	24.247	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	126	ILE	0	-0.001	0.015	23.694	0.009	0.009	0.000	0.000	0.000	0.000
123	A	127	ALA	0	0.023	0.001	25.335	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.755	-0.863	26.038	-0.156	-0.156	0.000	0.000	0.000	0.000
125	A	129	GLN	0	-0.050	-0.069	28.672	0.002	0.002	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.042	0.008	26.613	0.006	0.006	0.000	0.000	0.000	0.000
127	A	131	ALA	0	-0.067	-0.007	27.109	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	132	SER	0	-0.025	-0.004	28.251	0.013	0.013	0.000	0.000	0.000	0.000
129	A	133	PHE	0	0.040	0.003	26.746	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	134	SER	0	-0.030	-0.006	29.333	0.008	0.008	0.000	0.000	0.000	0.000
131	A	135	LEU	0	0.009	0.012	29.656	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.049	0.019	31.200	0.005	0.005	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.824	-0.927	29.080	-0.097	-0.097	0.000	0.000	0.000	0.000
134	A	138	LEU	0	0.034	0.023	32.510	0.004	0.004	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.066	-0.025	34.959	0.004	0.004	0.000	0.000	0.000	0.000
136	A	140	PHE	0	-0.067	-0.038	32.061	0.002	0.002	0.000	0.000	0.000	0.000
137	A	141	GLY	0	0.008	0.017	35.729	0.002	0.002	0.000	0.000	0.000	0.000
138	A	142	LEU	0	-0.025	-0.013	31.194	0.002	0.002	0.000	0.000	0.000	0.000
139	A	143	TYR	0	0.066	0.001	32.830	0.000	0.000	0.000	0.000	0.000	0.000
140	A	144	PRO	0	0.053	0.042	29.440	0.002	0.002	0.000	0.000	0.000	0.000
141	A	145	ALA	0	0.000	-0.013	30.087	0.000	0.000	0.000	0.000	0.000	0.000
142	A	146	CYS	0	-0.025	-0.017	24.888	0.006	0.006	0.000	0.000	0.000	0.000
143	A	147	VAL	0	0.032	0.022	25.403	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.019	-0.017	27.440	0.001	0.001	0.000	0.000	0.000	0.000
145	A	149	PRO	0	0.012	0.014	29.117	0.001	0.001	0.000	0.000	0.000	0.000
146	A	150	PHE	0	0.033	0.018	24.590	0.002	0.002	0.000	0.000	0.000	0.000
147	A	151	LEU	0	0.018	0.015	28.633	0.001	0.001	0.000	0.000	0.000	0.000
148	A	152	ILE	0	-0.054	-0.036	30.607	0.003	0.003	0.000	0.000	0.000	0.000
149	A	153	ARG	1	0.907	0.970	29.695	0.057	0.057	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.746	0.899	26.855	0.094	0.094	0.000	0.000	0.000	0.000
151	A	155	ILE	0	0.008	0.018	32.646	0.002	0.002	0.000	0.000	0.000	0.000
152	A	156	GLY	0	-0.015	0.003	35.573	0.003	0.003	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.980	0.959	37.012	0.031	0.031	0.000	0.000	0.000	0.000
154	A	158	GLN	0	0.033	0.017	39.018	0.000	0.000	0.000	0.000	0.000	0.000
155	A	159	LYS	1	0.945	0.981	37.847	0.052	0.052	0.000	0.000	0.000	0.000
156	A	160	ALA	0	0.070	0.040	34.874	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	161	HIS	0	-0.007	0.009	36.350	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	162	TYR	0	-0.004	-0.005	39.214	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	163	MET	0	0.007	0.015	31.760	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	THR	0	-0.026	-0.029	35.038	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	165	LEU	0	-0.033	-0.020	36.614	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	MET	0	-0.032	-0.016	39.736	0.001	0.001	0.000	0.000	0.000	0.000
163	A	167	THR	0	-0.026	0.015	35.070	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.900	0.948	35.249	0.067	0.067	0.000	0.000	0.000	0.000
165	A	169	PRO	0	-0.006	-0.031	32.376	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	ILE	0	-0.034	0.000	33.366	0.005	0.005	0.000	0.000	0.000	0.000
167	A	171	SER	0	0.000	-0.016	33.387	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	172	VAL	0	0.033	0.011	31.172	0.002	0.002	0.000	0.000	0.000	0.000
169	A	173	GLN	0	0.018	0.000	33.077	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	GLU	-1	-0.799	-0.901	36.631	-0.072	-0.072	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.016	0.012	31.988	0.003	0.003	0.000	0.000	0.000	0.000
172	A	176	SER	0	-0.004	-0.012	34.165	0.002	0.002	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-1.030	-1.013	35.035	-0.057	-0.057	0.000	0.000	0.000	0.000
174	A	178	TRP	0	-0.075	-0.064	35.986	0.004	0.004	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.059	0.043	34.661	0.004	0.004	0.000	0.000	0.000	0.000
176	A	180	LEU	0	-0.081	-0.029	29.109	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	ILE	0	-0.037	-0.011	28.066	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	182	ASP	-1	-0.824	-0.921	29.340	-0.075	-0.075	0.000	0.000	0.000	0.000
179	A	183	ALA	0	-0.039	-0.037	29.756	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	184	PHE	0	0.014	-0.012	29.874	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.895	-0.955	30.050	-0.086	-0.086	0.000	0.000	0.000	0.000
182	A	186	ALA	0	0.042	0.030	29.699	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.983	-0.994	28.673	-0.107	-0.107	0.000	0.000	0.000	0.000
184	A	188	SER	0	0.009	-0.010	24.697	0.007	0.007	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.830	-0.922	22.262	-0.212	-0.212	0.000	0.000	0.000	0.000
186	A	190	VAL	0	-0.079	-0.030	24.533	0.008	0.008	0.000	0.000	0.000	0.000
187	A	191	LEU	0	0.031	0.023	27.688	0.009	0.009	0.000	0.000	0.000	0.000
188	A	192	LEU	0	0.065	0.053	20.179	0.011	0.011	0.000	0.000	0.000	0.000
189	A	193	ARG	1	0.975	0.973	23.455	0.132	0.132	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.917	0.966	25.420	0.086	0.086	0.000	0.000	0.000	0.000
191	A	195	HIS	0	0.001	-0.004	25.924	0.013	0.013	0.000	0.000	0.000	0.000
192	A	196	LEU	0	0.024	0.011	20.695	0.011	0.011	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.061	-0.034	24.616	0.013	0.013	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.892	0.939	27.480	0.049	0.049	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.057	0.038	24.304	0.007	0.007	0.000	0.000	0.000	0.000
196	A	200	ARG	1	0.942	0.998	24.826	0.040	0.040	0.000	0.000	0.000	0.000
197	A	201	ARG	1	0.916	0.941	26.257	0.027	0.027	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.001	0.022	27.319	0.005	0.005	0.000	0.000	0.000	0.000
199	A	203	ASN	0	0.009	0.006	26.688	0.004	0.004	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.922	0.936	18.651	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	205	LYS	1	1.003	1.009	24.702	-0.032	-0.032	0.000	0.000	0.000	0.000
202	A	206	GLY	0	-0.021	-0.012	27.519	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	ILE	0	0.021	0.014	24.361	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	208	ALA	0	0.028	0.019	24.593	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	209	HIS	0	-0.032	-0.015	26.135	0.003	0.003	0.000	0.000	0.000	0.000
206	A	210	TYR	0	-0.020	-0.003	29.333	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.855	0.920	22.414	0.053	0.053	0.000	0.000	0.000	0.000
208	A	212	GLN	0	-0.009	-0.003	26.044	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	PHE	0	-0.002	0.003	29.230	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	MET	0	0.003	-0.003	30.512	0.001	0.001	0.000	0.000	0.000	0.000
211	A	215	SER	0	0.018	0.012	28.072	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	216	SER	0	-0.115	-0.057	30.596	0.002	0.002	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.014	-0.008	33.517	0.001	0.001	0.000	0.000	0.000	0.000
214	A	218	ASP	-1	-0.869	-0.931	33.312	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	219	HIS	0	-0.045	-0.017	32.367	0.002	0.002	0.000	0.000	0.000	0.000
216	A	220	GLN	0	-0.066	-0.027	32.940	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	221	VAL	0	0.052	0.022	26.832	0.001	0.001	0.000	0.000	0.000	0.000
218	A	222	SER	0	0.047	0.021	28.840	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	223	ARG	1	0.914	0.956	29.774	0.012	0.012	0.000	0.000	0.000	0.000
220	A	224	ALA	0	-0.008	0.000	31.852	0.002	0.002	0.000	0.000	0.000	0.000
221	A	225	LYS	1	0.858	0.929	24.140	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	226	ALA	0	0.039	0.019	29.541	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	227	THR	0	0.015	0.010	31.342	0.001	0.001	0.000	0.000	0.000	0.000
224	A	228	ALA	0	0.012	0.016	29.464	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	229	LEU	0	-0.012	-0.024	25.323	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	230	THR	0	-0.064	-0.032	29.233	0.002	0.002	0.000	0.000	0.000	0.000
227	A	231	ALA	0	0.032	0.022	32.619	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	232	ASN	0	-0.051	-0.022	27.266	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	233	GLN	0	0.054	0.011	29.220	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	234	ASP	-1	-0.849	-0.931	31.168	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	235	MET	0	-0.069	-0.012	30.505	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	236	PHE	0	0.005	-0.004	28.073	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	237	SER	0	-0.063	-0.042	31.996	0.001	0.001	0.000	0.000	0.000	0.000
234	A	238	ASP	-1	-0.894	-0.945	34.158	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	239	PRO	0	-0.022	0.006	36.499	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	240	GLN	0	0.014	-0.014	38.240	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	241	ASN	0	0.046	0.026	34.875	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	242	GLN	0	-0.034	-0.013	33.210	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	243	MET	0	-0.008	-0.003	34.170	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	244	GLY	0	-0.003	0.012	36.622	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	245	ILE	0	-0.004	-0.017	29.798	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	246	ILE	0	-0.046	-0.034	31.890	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.925	0.971	33.265	0.054	0.054	0.000	0.000	0.000	0.000
244	A	248	TYR	0	0.019	0.035	30.284	0.000	0.000	0.000	0.000	0.000	0.000
245	A	249	VAL	0	-0.049	0.001	28.459	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	250	GLU	-1	-0.935	-0.961	30.944	-0.067	-0.067	0.000	0.000	0.000	0.000
247	A	251	THR	0	-0.068	-0.055	33.681	0.003	0.003	0.000	0.000	0.000	0.000
248	A	252	GLY	0	0.027	0.021	36.116	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	253	GLN	0	-0.015	-0.008	35.278	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	254	PHE	0	0.030	0.018	38.129	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)