FMO DATABASE

FMODB ID: 89V9Y

Calculation Name: 2A35-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A35

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HX10

Base Structure: X-ray

Registration Date: 2023-09-23

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	212
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2422225.569914
FMO2-HF: Nuclear repulsion	2342816.122423
FMO2-HF: Total energy	-79409.447491
FMO2-MP2: Total energy	-79644.778999

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:4:THR)

Summations of interaction energy for fragment #1(A:4: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.
0.502	-0.855	14.699	-4.45	-8.892	-0.015

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.003

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	6	LYS	1	0.804	0.891	2.369	2.692	2.097	5.857	-1.943	-3.319	-0.010
4	A	7	ARG	1	0.919	0.957	4.695	2.118	2.222	-0.001	-0.008	-0.095	0.000
5	A	8	VAL	0	0.040	0.020	6.221	-0.057	-0.057	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.028	0.029	8.877	0.173	0.173	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.011	-0.010	12.167	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.029	0.018	13.723	0.037	0.037	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.033	-0.009	17.231	0.025	0.025	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.012	0.002	16.511	0.031	0.031	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.028	0.011	17.817	0.013	0.013	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.017	0.014	20.578	0.021	0.021	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.001	-0.002	20.161	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	17	THR	0	0.034	-0.012	16.409	0.018	0.018	0.000	0.000	0.000	0.000
15	A	18	GLY	0	-0.016	-0.007	15.943	0.005	0.005	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.911	-0.952	15.555	-0.178	-0.178	0.000	0.000	0.000	0.000
17	A	20	HIS	0	-0.021	-0.018	15.963	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.042	-0.018	9.880	0.027	0.027	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.009	-0.010	11.185	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.895	-0.944	11.981	-0.171	-0.171	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.830	0.914	7.434	-0.963	-0.963	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.004	-0.003	7.137	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.006	-0.012	7.584	-0.229	-0.229	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.073	-0.037	9.290	0.018	0.018	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.837	-0.911	4.114	0.709	0.849	-0.001	-0.014	-0.125	0.000
26	A	29	PRO	0	0.020	0.006	6.091	-0.384	-0.384	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.038	-0.012	2.268	1.516	-2.069	7.259	-1.118	-2.557	-0.005
28	A	31	LEU	0	0.045	0.043	3.815	-1.215	-0.906	0.008	-0.104	-0.213	0.000
29	A	32	ALA	0	-0.080	-0.041	5.055	0.473	0.499	-0.001	-0.001	-0.024	0.000
30	A	33	LYS	1	0.938	0.959	7.479	1.165	1.165	0.000	0.000	0.000	0.000
31	A	34	VAL	0	0.012	0.019	8.957	-0.266	-0.266	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.038	0.025	11.003	0.101	0.101	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.010	-0.008	14.185	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.001	0.023	16.166	0.048	0.048	0.000	0.000	0.000	0.000
35	A	38	ALA	0	-0.010	-0.003	19.706	0.016	0.016	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.975	0.991	21.904	0.135	0.135	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.908	0.936	24.038	0.150	0.150	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.037	0.025	23.149	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.016	-0.003	17.486	0.021	0.021	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.006	-0.004	19.818	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.919	-0.958	19.028	-0.265	-0.265	0.000	0.000	0.000	0.000
42	A	45	HIS	0	0.071	0.021	12.655	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	46	PRO	0	0.007	0.001	15.165	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.766	0.887	7.766	0.953	0.953	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.035	-0.014	12.498	-0.119	-0.119	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.886	-0.928	14.758	-0.449	-0.449	0.000	0.000	0.000	0.000
47	A	50	ASN	0	0.007	-0.021	16.795	0.005	0.005	0.000	0.000	0.000	0.000
48	A	51	PRO	0	0.038	0.042	19.007	0.044	0.044	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.003	-0.015	22.121	0.005	0.005	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.013	-0.013	24.734	0.013	0.013	0.000	0.000	0.000	0.000
51	A	54	PRO	0	-0.031	-0.022	25.522	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.043	0.017	20.508	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.017	0.002	24.235	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.884	-0.952	26.498	-0.194	-0.194	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.025	-0.010	22.737	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.028	-0.008	20.101	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.023	-0.025	22.235	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	61	GLN	0	-0.043	-0.017	24.442	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.045	0.002	17.842	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.844	-0.902	20.150	-0.496	-0.496	0.000	0.000	0.000	0.000
61	A	64	GLY	0	-0.045	-0.037	16.260	-0.052	-0.052	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.043	-0.021	13.196	0.031	0.031	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.030	-0.025	10.937	-0.083	-0.083	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.792	-0.872	6.609	-3.724	-3.724	0.000	0.000	0.000	0.000
65	A	68	THR	0	0.009	-0.011	6.720	0.067	0.067	0.000	0.000	0.000	0.000
66	A	69	ALA	0	0.005	0.008	8.979	0.073	0.073	0.000	0.000	0.000	0.000
67	A	70	PHE	0	0.033	0.011	7.385	0.052	0.052	0.000	0.000	0.000	0.000
68	A	71	CYS	0	-0.028	0.002	12.879	0.013	0.013	0.000	0.000	0.000	0.000
69	A	72	CYS	0	-0.014	-0.011	15.252	0.062	0.062	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.003	-0.006	18.123	0.021	0.021	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.035	0.008	21.654	0.011	0.011	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.005	-0.001	24.788	0.010	0.010	0.000	0.000	0.000	0.000
73	A	76	THR	0	0.002	-0.019	28.373	0.012	0.012	0.000	0.000	0.000	0.000
74	A	77	ILE	0	0.056	0.016	31.760	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.899	0.957	35.077	0.013	0.013	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.899	-0.960	32.147	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	80	ALA	0	-0.054	-0.011	32.310	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.004	0.004	34.045	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	82	SER	0	0.008	0.000	36.625	0.002	0.002	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.915	-0.962	35.905	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.884	-0.956	34.857	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.006	0.002	33.883	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.027	-0.023	29.493	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.893	0.949	30.099	0.087	0.087	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.037	0.036	29.560	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.041	-0.023	25.845	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.798	-0.920	25.376	-0.097	-0.097	0.000	0.000	0.000	0.000
88	A	91	PHE	0	-0.036	-0.015	25.424	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.849	-0.934	25.719	-0.155	-0.155	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.037	-0.018	23.662	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	94	PRO	0	0.025	0.013	20.973	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.055	0.049	20.880	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.010	-0.007	22.496	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	97	VAL	0	-0.006	-0.011	17.252	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.018	0.009	17.890	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.956	0.976	18.817	0.236	0.236	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.860	0.916	19.470	0.418	0.418	0.000	0.000	0.000	0.000
98	A	101	ALA	0	0.035	0.004	14.803	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.010	-0.006	16.132	-0.084	-0.084	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.935	-0.948	17.747	-0.390	-0.390	0.000	0.000	0.000	0.000
101	A	104	MET	0	-0.091	-0.029	16.034	0.005	0.005	0.000	0.000	0.000	0.000
102	A	105	GLY	0	-0.003	-0.005	14.921	-0.099	-0.099	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.067	-0.010	12.179	-0.148	-0.148	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.949	0.953	7.352	1.741	1.741	0.000	0.000	0.000	0.000
105	A	108	HIS	0	0.000	0.020	7.008	0.377	0.377	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.034	-0.013	10.595	-0.114	-0.114	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.002	0.003	8.631	0.108	0.108	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.000	0.000	12.873	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.012	-0.003	16.431	0.058	0.058	0.000	0.000	0.000	0.000
110	A	113	SER	0	-0.043	-0.033	18.529	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.023	-0.038	21.612	0.011	0.011	0.000	0.000	0.000	0.000
112	A	115	LEU	0	0.039	0.015	23.960	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.027	-0.018	25.602	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	117	ALA	0	-0.056	-0.009	25.153	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.830	-0.933	27.183	0.005	0.005	0.000	0.000	0.000	0.000
116	A	119	ALA	0	-0.010	0.004	29.618	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.922	0.959	31.268	0.011	0.011	0.000	0.000	0.000	0.000
118	A	121	SER	0	0.021	0.035	32.906	0.005	0.005	0.000	0.000	0.000	0.000
119	A	122	SER	0	0.042	0.003	34.732	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	123	ILE	0	-0.042	-0.012	33.987	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	PHE	0	0.047	0.021	34.065	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	125	TYR	0	0.017	0.004	27.018	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	126	ASN	0	0.029	-0.004	29.452	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.917	0.978	29.555	0.030	0.030	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.002	0.007	28.708	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	129	LYS	1	0.893	0.958	23.857	0.058	0.058	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.053	0.026	25.498	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	131	GLU	-1	-0.910	-0.976	26.949	-0.077	-0.077	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.032	-0.008	21.944	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.756	-0.846	22.018	-0.041	-0.041	0.000	0.000	0.000	0.000
131	A	134	GLN	0	-0.034	-0.015	22.931	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	135	ALA	0	0.027	0.018	24.990	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.014	-0.021	19.194	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	137	GLN	0	-0.076	-0.053	20.585	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.923	-0.946	21.808	-0.134	-0.134	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.109	-0.049	20.446	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.013	0.017	20.163	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	141	TRP	0	-0.053	-0.022	13.420	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	142	PRO	0	-0.065	-0.020	12.525	0.046	0.046	0.000	0.000	0.000	0.000
140	A	143	GLN	0	-0.006	-0.016	8.256	-0.159	-0.159	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.002	0.008	12.578	-0.096	-0.096	0.000	0.000	0.000	0.000
142	A	145	THR	0	-0.025	-0.035	11.111	0.129	0.129	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.007	-0.004	14.013	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	147	ALA	0	0.013	0.017	15.623	0.054	0.054	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.774	0.850	17.433	-0.071	-0.071	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.035	0.015	19.510	0.025	0.025	0.000	0.000	0.000	0.000
147	A	150	SER	0	0.047	0.029	21.813	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	151	LEU	0	-0.001	0.010	25.437	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.035	-0.004	27.900	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	153	PHE	0	0.027	0.016	26.875	0.015	0.015	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.025	0.015	29.011	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	155	PRO	0	-0.075	-0.040	31.197	0.006	0.006	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.864	0.912	33.949	-0.061	-0.061	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.947	-0.955	31.726	0.070	0.070	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.824	-0.922	33.336	0.051	0.051	0.000	0.000	0.000	0.000
156	A	159	PHE	0	-0.019	-0.004	30.146	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.963	0.974	29.955	0.011	0.011	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.045	0.023	22.231	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.002	-0.017	25.132	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	163	GLU	-1	-0.841	-0.903	26.242	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	ILE	0	-0.030	-0.006	21.318	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.063	-0.019	20.368	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	166	ALA	0	-0.026	-0.021	22.849	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.036	-0.013	25.098	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.007	0.016	26.595	0.012	0.012	0.000	0.000	0.000	0.000
166	A	169	ILE	0	0.045	0.027	28.896	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	170	ALA	0	0.020	0.003	31.686	0.008	0.008	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.834	0.896	33.167	0.002	0.002	0.000	0.000	0.000	0.000
169	A	172	ILE	0	0.038	0.027	35.927	0.003	0.003	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.050	0.026	31.742	0.007	0.007	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.055	0.002	32.734	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.053	0.024	29.270	0.007	0.007	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.938	0.967	27.839	-0.086	-0.086	0.000	0.000	0.000	0.000
174	A	177	TYR	0	0.026	-0.016	27.100	0.007	0.007	0.000	0.000	0.000	0.000
175	A	178	HIS	0	0.008	0.008	25.915	0.019	0.019	0.000	0.000	0.000	0.000
176	A	179	GLY	0	0.056	0.031	23.162	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.041	-0.018	21.853	0.012	0.012	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.905	-0.960	21.436	0.172	0.172	0.000	0.000	0.000	0.000
179	A	182	ALA	0	-0.003	0.001	19.862	0.014	0.014	0.000	0.000	0.000	0.000
180	A	183	CYM	-1	-0.842	-0.884	17.620	0.243	0.243	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.820	-0.903	16.461	0.326	0.326	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.014	-0.013	16.110	0.069	0.069	0.000	0.000	0.000	0.000
183	A	186	ALA	0	0.024	0.012	13.720	0.017	0.017	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.802	0.884	12.149	-0.395	-0.395	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.025	-0.024	11.215	0.212	0.212	0.000	0.000	0.000	0.000
186	A	189	LEU	0	0.008	0.004	11.197	0.094	0.094	0.000	0.000	0.000	0.000
187	A	190	TRP	0	0.057	0.019	3.017	-1.075	-0.377	0.099	-0.180	-0.617	0.000
188	A	191	ARG	1	0.830	0.883	6.445	-0.745	-0.745	0.000	0.000	0.000	0.000
189	A	192	LEU	0	0.016	0.009	7.440	0.320	0.320	0.000	0.000	0.000	0.000
190	A	193	ALA	0	-0.015	-0.004	5.706	-0.173	-0.173	0.000	0.000	0.000	0.000
191	A	194	LEU	0	-0.073	-0.032	2.534	-2.578	-1.253	1.479	-1.020	-1.783	0.000
192	A	195	GLU	-1	-0.963	-0.967	4.042	1.055	1.276	0.000	-0.062	-0.159	0.000
193	A	196	GLU	-1	-0.966	-0.960	5.163	0.141	0.141	0.000	0.000	0.000	0.000
194	A	197	GLY	0	0.023	0.000	6.620	0.273	0.273	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.853	0.926	10.250	0.257	0.257	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.007	0.007	13.257	0.080	0.080	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.019	0.005	14.667	-0.044	-0.044	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.872	0.947	12.461	-0.404	-0.404	0.000	0.000	0.000	0.000
199	A	202	PHE	0	0.005	0.001	16.303	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.032	-0.010	14.403	0.040	0.040	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.791	-0.909	17.852	0.076	0.076	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.004	-0.032	20.049	0.046	0.046	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.885	-0.944	21.336	0.229	0.229	0.000	0.000	0.000	0.000
204	A	207	GLU	-1	-0.886	-0.941	17.572	0.346	0.346	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.024	0.005	15.611	0.080	0.080	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.996	1.015	17.431	-0.214	-0.214	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.928	0.964	17.541	-0.542	-0.542	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.019	-0.010	12.008	0.064	0.064	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.029	0.028	14.371	0.105	0.105	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.815	0.892	16.235	-0.245	-0.245	0.000	0.000	0.000	0.000
211	A	214	GLY	0	-0.020	0.009	17.979	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	215	SER	0	0.002	0.011	14.476	0.103	0.103	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)