FMO DATABASE

FMODB ID: K38K3

Calculation Name: 2AXO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AXO

Chain ID: A

ChEMBL ID:

UniProt ID: A9CHH7

Base Structure: X-ray

Registration Date: 2023-03-13

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2546767.9163
FMO2-HF: Nuclear repulsion	2461973.106249
FMO2-HF: Total energy	-84794.810051
FMO2-MP2: Total energy	-85040.78122

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:38:ALA)

Summations of interaction energy for fragment #1(A:38:ALA)

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.
-0.125	2.234	-0.016	-1.354	-0.989	0.005

Interaction energy analysis for fragmet #1(A:38:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.017

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	40	GLU	-1	-0.855	-0.897	3.821	-1.639	0.720	-0.016	-1.354	-0.989	0.005
4	A	41	ALA	0	-0.008	0.003	5.837	0.146	0.146	0.000	0.000	0.000	0.000
5	A	42	VAL	0	0.010	0.005	6.689	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	43	LYS	1	0.818	0.882	9.348	0.548	0.548	0.000	0.000	0.000	0.000
7	A	44	GLY	0	-0.007	-0.006	12.668	0.024	0.024	0.000	0.000	0.000	0.000
8	A	45	VAL	0	-0.012	0.000	14.845	0.000	0.000	0.000	0.000	0.000	0.000
9	A	46	VAL	0	0.007	-0.003	17.378	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	47	GLU	-1	-0.760	-0.812	20.175	0.013	0.013	0.000	0.000	0.000	0.000
11	A	48	LEU	0	-0.008	-0.002	23.059	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	49	PHE	0	-0.003	0.017	25.802	0.006	0.006	0.000	0.000	0.000	0.000
13	A	50	THR	0	-0.004	-0.067	28.787	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	51	SER	0	0.057	0.029	31.264	0.005	0.005	0.000	0.000	0.000	0.000
15	A	52	GLN	0	0.012	0.010	33.930	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	53	GLY	0	-0.011	-0.006	35.497	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	54	CYS	0	-0.054	0.008	32.185	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	55	ALA	0	0.037	-0.003	36.262	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	56	SER	0	-0.031	-0.017	36.240	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	58	PRO	0	0.054	0.043	31.115	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	59	PRO	0	-0.010	-0.013	30.215	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	60	ALA	0	0.009	-0.005	27.906	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	61	ASP	-1	-0.775	-0.867	26.363	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	62	GLU	-1	-0.915	-0.936	25.703	-0.101	-0.101	0.000	0.000	0.000	0.000
25	A	63	ALA	0	-0.024	-0.022	24.444	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	64	LEU	0	0.047	0.021	20.439	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	65	ARG	1	0.964	0.992	20.628	0.066	0.066	0.000	0.000	0.000	0.000
28	A	66	LYS	1	0.832	0.898	20.461	0.112	0.112	0.000	0.000	0.000	0.000
29	A	67	MET	0	-0.011	0.014	17.732	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	68	ILE	0	-0.013	-0.007	16.088	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	69	GLN	0	-0.088	-0.041	15.845	0.009	0.009	0.000	0.000	0.000	0.000
32	A	70	LYS	1	0.789	0.885	14.086	0.311	0.311	0.000	0.000	0.000	0.000
33	A	71	GLY	0	0.023	0.024	12.092	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	72	ASP	-1	-0.755	-0.840	10.516	-0.345	-0.345	0.000	0.000	0.000	0.000
35	A	73	VAL	0	-0.022	-0.011	11.599	0.011	0.011	0.000	0.000	0.000	0.000
36	A	74	VAL	0	0.008	0.019	12.748	0.009	0.009	0.000	0.000	0.000	0.000
37	A	75	GLY	0	-0.002	-0.008	15.026	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	76	LEU	0	-0.021	-0.009	18.387	0.013	0.013	0.000	0.000	0.000	0.000
39	A	77	SER	0	0.013	0.010	21.511	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	78	TYR	0	-0.015	-0.038	23.523	0.011	0.011	0.000	0.000	0.000	0.000
41	A	79	HIS	0	-0.022	-0.017	27.982	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	80	VAL	0	0.011	-0.003	31.311	0.004	0.004	0.000	0.000	0.000	0.000
43	A	81	ASP	-1	-0.804	-0.879	34.131	0.001	0.001	0.000	0.000	0.000	0.000
44	A	82	TYR	0	-0.058	-0.050	34.963	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	83	TRP	0	-0.012	-0.015	36.818	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	84	ASN	0	-0.060	-0.030	38.088	0.001	0.001	0.000	0.000	0.000	0.000
47	A	85	TYR	0	0.029	0.003	41.748	0.001	0.001	0.000	0.000	0.000	0.000
48	A	86	LEU	0	-0.002	-0.015	45.195	0.001	0.001	0.000	0.000	0.000	0.000
49	A	87	GLY	0	-0.009	0.023	45.549	0.001	0.001	0.000	0.000	0.000	0.000
50	A	88	TRP	0	-0.052	-0.015	39.105	0.000	0.000	0.000	0.000	0.000	0.000
51	A	89	THR	0	-0.024	-0.028	40.318	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	90	ASP	-1	-0.722	-0.847	34.575	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	91	SER	0	-0.051	-0.032	36.094	0.002	0.002	0.000	0.000	0.000	0.000
54	A	92	LEU	0	-0.055	-0.037	29.958	0.003	0.003	0.000	0.000	0.000	0.000
55	A	93	ALA	0	-0.019	0.009	31.941	0.001	0.001	0.000	0.000	0.000	0.000
56	A	94	SER	0	0.019	0.007	32.335	0.002	0.002	0.000	0.000	0.000	0.000
57	A	95	LYS	1	0.913	0.952	34.801	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	96	GLU	-1	-0.864	-0.949	32.400	0.019	0.019	0.000	0.000	0.000	0.000
59	A	97	ASN	0	-0.032	-0.015	29.719	0.004	0.004	0.000	0.000	0.000	0.000
60	A	98	THR	0	-0.034	-0.059	31.541	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	99	GLU	-1	-0.863	-0.920	34.228	0.015	0.015	0.000	0.000	0.000	0.000
62	A	100	ARG	1	0.829	0.903	23.720	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	101	GLN	0	-0.001	0.005	30.729	0.000	0.000	0.000	0.000	0.000	0.000
64	A	102	TYR	0	-0.028	-0.023	31.714	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	103	GLY	0	0.031	0.016	32.122	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	104	TYR	0	0.000	-0.028	23.960	0.001	0.001	0.000	0.000	0.000	0.000
67	A	105	MET	0	-0.077	-0.011	30.805	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	106	ARG	1	0.821	0.882	34.111	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	107	ALA	0	-0.002	0.008	30.596	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	108	LEU	0	-0.072	-0.043	28.361	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	109	GLY	0	-0.004	0.013	32.407	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	110	ARG	1	0.863	0.945	33.197	0.024	0.024	0.000	0.000	0.000	0.000
73	A	111	ASN	0	0.013	-0.004	37.048	0.001	0.001	0.000	0.000	0.000	0.000
74	A	112	GLY	0	0.033	0.000	38.230	0.001	0.001	0.000	0.000	0.000	0.000
75	A	113	VAL	0	-0.024	-0.012	34.730	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	114	TYR	0	-0.077	-0.045	32.019	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	115	THR	0	0.039	0.047	32.992	0.001	0.001	0.000	0.000	0.000	0.000
78	A	116	PRO	0	-0.007	-0.012	30.057	0.000	0.000	0.000	0.000	0.000	0.000
79	A	117	GLN	0	-0.025	-0.020	29.494	0.000	0.000	0.000	0.000	0.000	0.000
80	A	118	ALA	0	0.017	0.011	24.480	0.003	0.003	0.000	0.000	0.000	0.000
81	A	119	ILE	0	-0.016	-0.007	24.640	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	120	LEU	0	0.011	0.001	20.863	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	121	ASN	0	0.048	0.015	17.287	0.002	0.002	0.000	0.000	0.000	0.000
84	A	122	GLY	0	0.050	0.022	20.273	0.010	0.010	0.000	0.000	0.000	0.000
85	A	123	ARG	1	0.873	0.946	20.263	0.024	0.024	0.000	0.000	0.000	0.000
86	A	124	ASP	-1	-0.782	-0.866	25.013	-0.054	-0.054	0.000	0.000	0.000	0.000
87	A	125	HIS	0	-0.018	0.007	26.035	0.001	0.001	0.000	0.000	0.000	0.000
88	A	126	VAL	0	0.035	0.014	25.497	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	127	LYS	1	0.961	0.979	28.575	0.055	0.055	0.000	0.000	0.000	0.000
90	A	128	GLY	0	0.045	0.019	27.207	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	129	ALA	0	-0.001	-0.011	26.628	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	130	ASP	-1	-0.913	-0.937	27.705	-0.107	-0.107	0.000	0.000	0.000	0.000
93	A	131	VAL	0	0.013	-0.016	22.130	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	132	ARG	1	0.940	0.962	22.860	0.134	0.134	0.000	0.000	0.000	0.000
95	A	133	GLY	0	0.088	0.058	23.742	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	134	ILE	0	-0.027	-0.016	21.416	0.000	0.000	0.000	0.000	0.000	0.000
97	A	135	TYR	0	-0.057	-0.066	15.642	0.004	0.004	0.000	0.000	0.000	0.000
98	A	136	ASP	-1	-0.891	-0.938	19.523	-0.184	-0.184	0.000	0.000	0.000	0.000
99	A	137	ARG	1	0.804	0.889	22.057	0.076	0.076	0.000	0.000	0.000	0.000
100	A	138	LEU	0	-0.032	-0.019	16.489	0.006	0.006	0.000	0.000	0.000	0.000
101	A	139	ASP	-1	-0.816	-0.894	17.032	-0.261	-0.261	0.000	0.000	0.000	0.000
102	A	140	ALA	0	-0.013	-0.014	18.513	0.001	0.001	0.000	0.000	0.000	0.000
103	A	141	PHE	0	-0.014	-0.016	19.289	0.011	0.011	0.000	0.000	0.000	0.000
104	A	142	LYS	1	0.933	0.968	12.754	0.324	0.324	0.000	0.000	0.000	0.000
105	A	143	ARG	1	0.813	0.909	16.859	0.201	0.201	0.000	0.000	0.000	0.000
106	A	144	GLU	-1	-0.935	-0.957	19.020	-0.073	-0.073	0.000	0.000	0.000	0.000
107	A	145	GLY	0	-0.012	0.005	17.374	0.017	0.017	0.000	0.000	0.000	0.000
108	A	146	GLN	0	-0.068	-0.035	18.449	0.028	0.028	0.000	0.000	0.000	0.000
109	A	147	GLY	0	0.020	0.002	15.495	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	148	LEU	0	-0.056	-0.020	12.415	0.021	0.021	0.000	0.000	0.000	0.000
111	A	149	ASN	0	-0.035	-0.038	12.206	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	150	VAL	0	-0.018	0.006	13.347	0.026	0.026	0.000	0.000	0.000	0.000
113	A	151	PRO	0	-0.009	0.000	9.423	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	152	VAL	0	0.033	0.006	10.782	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	153	SER	0	-0.028	-0.009	9.263	0.098	0.098	0.000	0.000	0.000	0.000
116	A	154	SER	0	0.018	0.012	11.264	-0.062	-0.062	0.000	0.000	0.000	0.000
117	A	155	LYS	1	0.907	0.947	12.678	-0.429	-0.429	0.000	0.000	0.000	0.000
118	A	156	PHE	0	0.016	0.001	14.832	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	157	ALA	0	-0.054	-0.032	17.705	0.031	0.031	0.000	0.000	0.000	0.000
120	A	158	GLY	0	0.015	0.007	19.691	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	159	ASP	-1	-0.941	-0.971	22.331	0.141	0.141	0.000	0.000	0.000	0.000
122	A	160	GLU	-1	-0.834	-0.916	22.531	0.186	0.186	0.000	0.000	0.000	0.000
123	A	161	VAL	0	-0.060	-0.029	18.522	0.015	0.015	0.000	0.000	0.000	0.000
124	A	162	GLU	-1	-0.854	-0.913	16.359	0.367	0.367	0.000	0.000	0.000	0.000
125	A	163	ILE	0	-0.008	-0.013	15.835	0.026	0.026	0.000	0.000	0.000	0.000
126	A	164	ASP	-1	-0.831	-0.895	12.912	0.451	0.451	0.000	0.000	0.000	0.000
127	A	165	ILE	0	-0.034	-0.019	13.665	0.014	0.014	0.000	0.000	0.000	0.000
128	A	166	GLY	0	0.036	0.021	13.953	0.013	0.013	0.000	0.000	0.000	0.000
129	A	167	ALA	0	-0.008	-0.010	14.778	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	168	GLY	0	-0.021	-0.035	16.381	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	169	ASN	0	-0.033	-0.013	18.950	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	170	GLY	0	0.009	0.009	22.436	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	171	LYS	1	0.937	0.960	24.591	-0.061	-0.061	0.000	0.000	0.000	0.000
134	A	172	ALA	0	-0.024	-0.010	22.146	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	173	ASP	-1	-0.815	-0.886	24.218	0.082	0.082	0.000	0.000	0.000	0.000
136	A	174	VAL	0	-0.025	-0.019	19.762	0.002	0.002	0.000	0.000	0.000	0.000
137	A	175	VAL	0	-0.016	-0.007	21.576	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	176	VAL	0	0.000	0.002	20.371	0.008	0.008	0.000	0.000	0.000	0.000
139	A	177	ALA	0	0.014	0.016	21.153	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	178	TYR	0	0.005	-0.026	21.535	0.009	0.009	0.000	0.000	0.000	0.000
141	A	179	PHE	0	0.020	0.005	17.760	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	180	THR	0	0.004	0.009	23.552	0.007	0.007	0.000	0.000	0.000	0.000
143	A	181	ARG	1	0.916	0.941	17.159	0.041	0.041	0.000	0.000	0.000	0.000
144	A	182	GLU	-1	-0.846	-0.909	22.703	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	183	GLN	0	0.039	0.031	25.509	0.009	0.009	0.000	0.000	0.000	0.000
146	A	184	THR	0	0.000	-0.001	29.155	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	185	VAL	0	-0.003	0.003	32.148	0.004	0.004	0.000	0.000	0.000	0.000
148	A	186	ASP	-1	-0.862	-0.918	35.286	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	187	VAL	0	-0.044	-0.014	37.269	0.001	0.001	0.000	0.000	0.000	0.000
150	A	195	LYS	1	0.990	0.988	39.075	0.031	0.031	0.000	0.000	0.000	0.000
151	A	196	LYS	1	0.892	0.913	35.208	0.015	0.015	0.000	0.000	0.000	0.000
152	A	197	MET	0	-0.037	-0.003	33.253	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	198	SER	0	-0.060	-0.057	28.011	0.001	0.001	0.000	0.000	0.000	0.000
154	A	199	TYR	0	-0.009	-0.001	27.719	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	200	TRP	0	-0.007	-0.024	20.917	0.000	0.000	0.000	0.000	0.000	0.000
156	A	201	HIS	0	0.003	0.003	16.852	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	202	SER	0	0.011	0.013	22.591	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	203	VAL	0	-0.026	-0.024	23.602	0.007	0.007	0.000	0.000	0.000	0.000
159	A	204	TYR	0	-0.015	-0.011	25.967	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	205	ASP	-1	-0.854	-0.931	27.330	0.059	0.059	0.000	0.000	0.000	0.000
161	A	206	VAL	0	0.006	0.013	25.146	0.003	0.003	0.000	0.000	0.000	0.000
162	A	207	GLN	0	0.039	0.035	25.760	0.004	0.004	0.000	0.000	0.000	0.000
163	A	208	THR	0	0.004	0.002	25.248	0.006	0.006	0.000	0.000	0.000	0.000
164	A	209	VAL	0	-0.064	-0.039	23.514	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	210	GLY	0	0.040	0.024	25.049	0.008	0.008	0.000	0.000	0.000	0.000
166	A	211	MET	0	-0.032	-0.013	25.335	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	212	TRP	0	0.040	0.017	18.373	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	213	ASP	-1	-0.872	-0.944	23.209	0.119	0.119	0.000	0.000	0.000	0.000
169	A	214	GLY	0	0.006	0.020	21.266	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	215	SER	0	-0.016	-0.027	20.528	0.015	0.015	0.000	0.000	0.000	0.000
171	A	216	PRO	0	-0.068	-0.029	16.825	0.001	0.001	0.000	0.000	0.000	0.000
172	A	217	MET	0	-0.044	-0.007	17.922	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	218	THR	0	0.012	-0.014	17.159	0.013	0.013	0.000	0.000	0.000	0.000
174	A	219	VAL	0	-0.067	-0.029	19.144	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	220	LYS	1	0.850	0.922	20.351	-0.217	-0.217	0.000	0.000	0.000	0.000
176	A	221	LEU	0	-0.020	-0.010	21.767	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	222	PRO	0	0.073	0.028	24.207	0.007	0.007	0.000	0.000	0.000	0.000
178	A	223	ALA	0	0.121	0.054	26.055	0.000	0.000	0.000	0.000	0.000	0.000
179	A	224	SER	0	-0.046	-0.029	27.645	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	225	VAL	0	0.026	0.007	23.053	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	226	VAL	0	0.015	0.030	22.621	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	227	ALA	0	-0.013	-0.016	24.231	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	228	LYS	1	0.812	0.907	25.817	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	229	VAL	0	0.010	0.006	19.253	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	230	LYS	1	0.848	0.926	20.257	-0.150	-0.150	0.000	0.000	0.000	0.000
186	A	231	LYS	1	0.846	0.954	23.684	-0.053	-0.053	0.000	0.000	0.000	0.000
187	A	232	GLY	0	-0.036	-0.042	22.889	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	233	GLY	0	0.009	0.022	19.294	0.005	0.005	0.000	0.000	0.000	0.000
189	A	234	CYS	0	-0.058	-0.006	18.359	0.000	0.000	0.000	0.000	0.000	0.000
190	A	235	ALA	0	0.035	0.013	16.701	0.006	0.006	0.000	0.000	0.000	0.000
191	A	236	VAL	0	-0.001	0.000	15.733	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	237	LEU	0	-0.027	-0.032	16.347	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	238	LEU	0	0.025	0.024	17.367	0.002	0.002	0.000	0.000	0.000	0.000
194	A	239	GLN	0	-0.053	-0.045	19.247	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	240	THR	0	-0.011	-0.006	22.310	0.002	0.002	0.000	0.000	0.000	0.000
196	A	241	ALA	0	0.045	0.014	24.965	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	242	ASN	0	0.014	0.010	28.555	0.003	0.003	0.000	0.000	0.000	0.000
198	A	243	ALA	0	0.015	-0.008	31.443	0.003	0.003	0.000	0.000	0.000	0.000
199	A	244	SER	0	-0.039	-0.018	34.861	0.001	0.001	0.000	0.000	0.000	0.000
200	A	245	GLY	0	0.008	0.016	32.498	0.001	0.001	0.000	0.000	0.000	0.000
201	A	246	ASP	-1	-0.813	-0.871	31.827	0.016	0.016	0.000	0.000	0.000	0.000
202	A	247	PRO	0	-0.046	-0.019	26.957	0.002	0.002	0.000	0.000	0.000	0.000
203	A	248	ALA	0	0.031	0.010	26.531	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	249	ALA	0	-0.005	0.007	22.337	0.001	0.001	0.000	0.000	0.000	0.000
205	A	250	ILE	0	-0.004	0.015	17.758	0.012	0.012	0.000	0.000	0.000	0.000
206	A	251	VAL	0	-0.005	-0.013	17.878	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	252	GLY	0	0.052	0.025	14.260	0.009	0.009	0.000	0.000	0.000	0.000
208	A	253	ALA	0	-0.026	-0.021	13.107	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	254	SER	0	-0.005	0.008	11.726	0.025	0.025	0.000	0.000	0.000	0.000
210	A	255	ILE	0	-0.003	0.003	11.992	-0.034	-0.034	0.000	0.000	0.000	0.000
211	A	256	LEU	0	-0.035	0.015	12.614	0.030	0.030	0.000	0.000	0.000	0.000
212	A	257	LEU	0	0.001	-0.015	14.874	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	258	GLY	0	0.060	0.021	16.849	0.022	0.022	0.000	0.000	0.000	0.000
214	A	259	ASN	0	-0.043	-0.011	18.815	0.025	0.025	0.000	0.000	0.000	0.000
215	A	260	GLU	-1	-0.853	-0.931	14.958	0.252	0.252	0.000	0.000	0.000	0.000
216	A	261	THR	0	-0.055	-0.044	16.523	0.019	0.019	0.000	0.000	0.000	0.000
217	A	262	GLN	0	0.000	0.003	12.302	-0.045	-0.045	0.000	0.000	0.000	0.000
218	A	263	LEU	0	-0.039	-0.015	13.457	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	264	GLU	-1	-0.932	-0.965	12.291	0.154	0.154	0.000	0.000	0.000	0.000
220	A	265	HIS	0	-0.034	-0.020	13.729	0.000	0.000	0.000	0.000	0.000	0.000
221	A	266	HIS	0	-0.001	0.005	15.289	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:ALA)