FMO DATABASE

FMODB ID: 5JJGZ

Calculation Name: 5AOO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AOO

Chain ID: A

ChEMBL ID:

UniProt ID: O91464

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	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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2385887.839168
FMO2-HF: Nuclear repulsion	2297330.830485
FMO2-HF: Total energy	-88557.008683
FMO2-MP2: Total energy	-88813.301332

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:THR)

Summations of interaction energy for fragment #1(A:1: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.
-26.262	-18.069	1.351	-4.257	-5.285	-0.029

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / 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	3	THR	0	-0.015	-0.034	3.519	-0.728	0.976	0.010	-0.879	-0.834	0.001
4	A	4	GLU	-1	-0.973	-0.977	6.180	0.355	0.355	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.837	-0.946	7.379	0.286	0.286	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.099	-0.044	9.349	-0.064	-0.064	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-1.002	-0.989	11.963	0.101	0.101	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.023	0.027	9.775	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.038	-0.026	9.140	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.028	-0.002	12.153	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.865	-0.933	12.931	-0.467	-0.467	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.108	-0.056	15.784	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.075	0.035	19.474	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.063	-0.046	21.107	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.019	0.011	24.212	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.904	-0.968	25.736	-0.121	-0.121	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.057	-0.025	25.881	0.017	0.017	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.013	0.005	28.482	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.052	-0.024	24.783	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.003	0.001	22.371	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.854	-0.917	16.957	-0.365	-0.365	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.072	-0.050	18.002	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.059	-0.022	13.377	-0.060	-0.060	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.043	-0.020	9.940	0.040	0.040	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.059	0.027	10.216	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.021	-0.001	6.659	-0.252	-0.252	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.981	0.991	5.739	0.985	0.985	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.046	0.031	3.553	-1.225	-0.911	0.004	-0.055	-0.263	0.000
29	A	29	THR	0	-0.078	-0.042	3.103	-1.687	-0.583	0.077	-0.453	-0.728	0.002
30	A	30	PHE	0	-0.045	-0.018	4.009	-1.174	-0.814	0.001	-0.048	-0.312	0.000
31	A	31	ASP	-1	-0.890	-0.943	2.784	-23.535	-18.855	1.260	-2.816	-3.124	-0.032
32	A	32	TYR	0	-0.034	-0.017	4.606	1.445	1.476	-0.001	-0.006	-0.024	0.000
33	A	33	THR	0	-0.004	-0.005	7.581	0.152	0.152	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.006	0.002	10.173	0.125	0.125	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.002	-0.007	13.771	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.018	-0.004	17.002	0.039	0.039	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.014	-0.004	20.387	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.019	0.019	22.947	0.023	0.023	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.030	-0.019	25.991	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.856	-0.941	29.016	-0.189	-0.189	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.000	-0.007	26.624	0.012	0.012	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.929	0.990	29.640	0.154	0.154	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.039	0.019	31.448	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.929	-0.971	34.682	-0.110	-0.110	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.023	-0.017	32.336	0.014	0.014	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.042	0.031	34.010	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.001	-0.012	35.925	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.004	0.012	38.521	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.033	-0.015	36.062	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.004	-0.010	41.501	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.862	0.938	37.617	0.118	0.118	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.024	-0.012	44.865	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.018	-0.023	47.479	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.039	0.006	47.987	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	MET	0	0.022	0.001	50.912	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.006	-0.016	54.641	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.014	0.007	55.648	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.003	-0.008	54.919	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.018	0.015	51.517	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.010	0.009	51.681	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.011	0.003	51.718	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.013	-0.017	53.171	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.008	0.002	56.688	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.028	0.018	59.685	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.067	-0.029	62.502	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.119	0.064	65.881	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.048	-0.039	69.265	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.928	-0.941	70.879	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.953	-0.983	70.113	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.020	-0.009	67.699	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.029	-0.021	62.401	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.004	-0.004	61.677	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.008	0.005	56.608	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.009	0.008	56.312	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.016	-0.017	52.658	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.016	-0.020	52.097	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.069	0.032	47.026	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.030	0.025	48.951	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.064	-0.052	50.540	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.018	0.002	47.170	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.035	-0.017	45.408	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.855	0.952	48.629	0.060	0.060	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.026	0.016	49.816	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.027	-0.007	47.148	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.896	-0.953	45.096	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.016	44.190	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.002	0.009	39.550	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.009	-0.016	41.237	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.030	-0.009	41.944	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.032	0.013	42.705	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.070	0.038	40.724	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.047	-0.005	37.897	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.005	-0.006	38.853	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.031	-0.014	41.060	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	CYS	0	0.011	0.023	36.062	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.007	-0.008	34.846	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.037	0.003	39.289	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.012	-0.001	41.463	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.009	0.007	40.843	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.013	0.000	42.705	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.025	0.000	43.154	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.828	-0.910	44.875	-0.068	-0.068	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.017	0.018	46.771	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.946	0.981	44.424	0.085	0.085	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.012	0.007	48.849	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.004	0.019	50.517	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.012	0.010	52.900	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.954	0.978	55.291	0.062	0.062	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.043	0.014	57.523	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.036	-0.034	59.985	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.007	-0.012	62.387	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.035	-0.010	66.107	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ASN	0	0.047	0.039	67.974	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.878	-0.953	70.557	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.072	-0.032	72.764	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.003	0.000	70.141	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.022	0.016	68.840	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.077	-0.031	67.997	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	MET	0	0.001	0.013	63.431	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.006	0.020	65.720	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.010	-0.009	59.783	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.009	0.002	62.901	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.031	-0.023	56.379	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.019	0.011	60.813	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.010	-0.009	58.815	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.003	0.010	55.077	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.002	-0.008	57.960	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.058	-0.010	60.741	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.013	-0.013	63.647	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.006	0.009	62.043	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	PRO	0	-0.019	-0.019	66.424	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.027	0.019	69.190	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.961	0.975	71.481	0.031	0.031	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.046	0.022	68.644	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.037	0.020	70.894	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.998	0.983	71.330	0.035	0.035	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.014	0.003	72.296	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.005	-0.002	71.629	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.032	0.001	66.496	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.035	-0.029	67.633	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.038	0.000	69.106	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.061	-0.009	64.154	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.008	0.004	61.308	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.016	0.000	62.310	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.017	0.000	61.734	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.894	-0.947	63.715	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.010	-0.015	61.393	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.002	0.000	64.298	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.030	-0.016	64.279	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.008	-0.012	64.832	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.027	0.006	66.679	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.002	0.018	67.542	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.002	0.007	62.103	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.036	-0.015	59.179	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.005	0.001	60.320	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.020	-0.023	54.325	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.013	0.021	56.644	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.027	-0.030	52.138	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.014	0.004	53.493	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.037	-0.019	51.429	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.017	-0.008	51.625	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.018	0.007	50.279	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.031	-0.033	47.743	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.013	-0.013	50.379	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.020	0.000	51.319	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.008	-0.001	52.964	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.008	0.018	50.670	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.011	0.000	47.377	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.023	-0.016	44.630	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.000	0.018	46.681	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.027	-0.010	45.973	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.019	-0.028	43.186	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.031	-0.019	45.483	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.011	-0.021	47.283	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.016	0.014	48.914	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.025	0.011	51.056	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.014	0.008	54.605	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.915	-0.952	57.527	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.796	-0.891	58.706	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	180	TRP	0	0.002	-0.021	60.705	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.041	-0.013	63.705	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.037	-0.005	62.110	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.078	-0.050	63.131	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.006	0.005	59.819	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.006	-0.016	53.559	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.015	-0.004	53.417	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.046	-0.034	53.487	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.087	0.030	51.881	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.015	0.007	54.674	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.010	0.013	56.557	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.049	0.021	52.417	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.059	-0.046	51.693	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	TRP	0	-0.023	-0.026	46.354	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.039	0.021	53.203	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.034	-0.032	56.498	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.017	0.021	55.981	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.057	-0.020	59.987	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.007	-0.008	60.554	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.014	0.013	64.790	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.003	0.008	67.553	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.025	-0.003	69.355	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.042	0.007	71.953	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.024	-0.009	74.601	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.037	-0.007	76.525	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.910	-0.956	78.095	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.033	-0.014	76.842	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.020	-0.001	78.910	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.056	-0.028	75.459	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.031	0.024	75.091	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.007	-0.008	69.684	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.850	-0.937	67.173	-0.041	-0.041	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.018	-0.020	64.524	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.028	-0.015	60.809	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.032	-0.017	57.788	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.016	-0.011	54.098	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	CYS	0	0.016	0.009	52.910	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	TRP	0	0.016	0.025	47.716	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.005	-0.007	46.339	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.037	0.009	44.270	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.047	-0.031	42.227	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.016	-0.008	42.373	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.010	-0.006	40.804	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.012	-0.008	37.739	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.920	0.981	38.411	0.082	0.082	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.023	0.011	36.834	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	TRP	0	0.002	-0.012	37.285	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.015	-0.003	37.164	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.028	0.021	33.088	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.915	0.956	35.884	0.096	0.096	0.000	0.000	0.000	0.000
230	A	230	PRO	0	-0.004	-0.011	35.090	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.031	0.009	33.068	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.021	0.005	36.336	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.013	0.009	38.040	-0.004	-0.004	0.000	0.000	0.000	0.000

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