FMO DATABASE

FMODB ID: KG4K3

Calculation Name: 1A21-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A21

Chain ID: A

ChEMBL ID:

UniProt ID: P24055

Base Structure: X-ray

Registration Date: 2023-09-24

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2179037.876729
FMO2-HF: Nuclear repulsion	2097042.332934
FMO2-HF: Total energy	-81995.543795
FMO2-MP2: Total energy	-82236.033625

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.
-20.617	-14.938	5.249	-4.311	-6.616	0.017

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 : -0.001 / q_NPA : -0.008

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	ARG	1	0.842	0.915	1.951	-13.579	-9.184	5.049	-3.975	-5.469	0.014
4	A	7	ALA	0	0.071	0.062	3.527	-0.657	-0.572	0.001	0.157	-0.243	0.000
5	A	8	TYR	0	-0.033	-0.022	6.268	0.492	0.492	0.000	0.000	0.000	0.000
6	A	9	ASN	0	0.039	0.012	8.650	-0.117	-0.117	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.031	0.005	11.205	-0.116	-0.116	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.038	-0.022	13.669	-0.096	-0.096	0.000	0.000	0.000	0.000
9	A	12	TRP	0	0.011	0.000	17.408	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.847	0.938	19.642	-0.534	-0.534	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.019	0.003	23.297	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	15	THR	0	0.017	0.005	26.607	0.003	0.003	0.000	0.000	0.000	0.000
13	A	16	ASN	0	0.027	0.012	30.262	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	17	PHE	0	0.024	-0.001	30.199	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.935	1.004	28.030	-0.205	-0.205	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.024	-0.033	23.463	0.011	0.011	0.000	0.000	0.000	0.000
17	A	20	ILE	0	0.044	0.034	20.788	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.051	-0.003	15.029	0.021	0.021	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.792	-0.908	16.651	0.455	0.455	0.000	0.000	0.000	0.000
20	A	23	TRP	0	-0.070	-0.037	10.388	0.060	0.060	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.892	-0.918	10.938	0.783	0.783	0.000	0.000	0.000	0.000
22	A	25	PRO	0	0.030	0.012	7.298	0.351	0.351	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.990	0.986	10.331	-0.421	-0.421	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.023	-0.012	9.278	-0.049	-0.049	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.031	0.020	12.133	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.873	-0.933	8.566	-0.680	-0.680	0.000	0.000	0.000	0.000
27	A	30	HIS	0	-0.045	-0.024	5.386	0.346	0.390	-0.001	-0.012	-0.031	0.000
28	A	31	VAL	0	0.009	0.023	10.545	0.116	0.116	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.021	-0.035	7.929	0.103	0.103	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.027	-0.006	12.409	-0.138	-0.138	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.006	0.009	13.454	0.135	0.135	0.000	0.000	0.000	0.000
32	A	35	GLN	0	0.010	-0.004	15.533	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	36	ILE	0	-0.011	-0.004	17.641	0.068	0.068	0.000	0.000	0.000	0.000
34	A	37	SER	0	-0.014	-0.002	19.672	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	38	THR	0	0.077	0.032	22.043	0.014	0.014	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.936	0.964	24.538	-0.216	-0.216	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.012	-0.008	26.542	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.930	-0.953	25.916	0.148	0.148	0.000	0.000	0.000	0.000
39	A	42	ASN	0	0.040	0.015	22.184	0.043	0.043	0.000	0.000	0.000	0.000
40	A	43	TRP	0	-0.023	-0.013	16.131	0.011	0.011	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.972	0.999	20.035	-0.227	-0.227	0.000	0.000	0.000	0.000
42	A	45	SER	0	0.000	-0.008	18.134	0.055	0.055	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.811	0.929	19.699	-0.267	-0.267	0.000	0.000	0.000	0.000
44	A	47	CYS	0	-0.030	-0.009	17.878	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	48	PHE	0	0.026	-0.011	17.904	0.042	0.042	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.010	-0.006	14.592	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.049	0.044	15.915	-0.055	-0.055	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.061	0.022	14.904	0.041	0.041	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.957	-0.969	15.691	0.322	0.322	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.035	-0.034	12.665	0.034	0.034	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.904	-0.962	15.318	0.418	0.418	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.854	-0.926	19.636	0.272	0.272	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.008	-0.018	19.397	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	58	THR	0	0.023	0.014	23.779	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.930	-0.968	27.067	0.194	0.194	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.821	-0.914	24.672	0.201	0.201	0.000	0.000	0.000	0.000
57	A	61	VAL	0	0.048	0.017	25.110	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.044	-0.029	27.735	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.804	0.918	28.816	-0.196	-0.196	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.762	-0.882	31.388	0.160	0.160	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.027	0.007	30.874	0.016	0.016	0.000	0.000	0.000	0.000
62	A	66	GLY	0	0.025	0.000	31.602	0.010	0.010	0.000	0.000	0.000	0.000
63	A	67	GLN	0	-0.069	-0.028	29.072	0.011	0.011	0.000	0.000	0.000	0.000
64	A	68	THR	0	-0.021	-0.010	24.328	0.002	0.002	0.000	0.000	0.000	0.000
65	A	69	TYR	0	-0.050	-0.049	23.053	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	70	MET	0	-0.014	0.003	17.338	0.048	0.048	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.019	0.004	17.180	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	72	ARG	1	0.884	0.937	12.204	-0.523	-0.523	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.010	0.002	10.102	-0.156	-0.156	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.030	-0.014	9.084	0.409	0.409	0.000	0.000	0.000	0.000
71	A	75	SER	0	0.022	0.000	6.221	-0.097	-0.097	0.000	0.000	0.000	0.000
72	A	76	TYR	0	0.022	0.000	7.932	-0.271	-0.271	0.000	0.000	0.000	0.000
73	A	77	PRO	0	0.011	0.002	7.647	0.142	0.142	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.018	0.012	10.004	0.114	0.114	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.881	0.934	11.920	0.453	0.453	0.000	0.000	0.000	0.000
76	A	80	ASN	0	0.014	-0.017	12.530	-0.086	-0.086	0.000	0.000	0.000	0.000
77	A	81	GLY	0	-0.005	0.010	12.386	-0.055	-0.055	0.000	0.000	0.000	0.000
78	A	82	ASN	0	-0.019	-0.008	13.018	0.177	0.177	0.000	0.000	0.000	0.000
79	A	83	THR	0	0.001	0.002	10.283	0.112	0.112	0.000	0.000	0.000	0.000
80	A	84	THR	0	0.005	0.018	12.320	0.049	0.049	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.006	0.002	14.740	0.044	0.044	0.000	0.000	0.000	0.000
82	A	86	PHE	0	-0.036	-0.027	14.001	0.095	0.095	0.000	0.000	0.000	0.000
83	A	87	PRO	0	-0.035	-0.006	11.795	-0.183	-0.183	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.924	-0.967	5.796	-4.053	-4.053	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.927	-0.956	8.058	-0.146	-0.146	0.000	0.000	0.000	0.000
86	A	90	PRO	0	-0.028	-0.010	6.548	-0.345	-0.345	0.000	0.000	0.000	0.000
87	A	91	PRO	0	0.014	0.015	2.965	-0.083	1.046	0.201	-0.479	-0.851	0.003
88	A	92	PHE	0	0.011	-0.008	5.017	-0.091	-0.065	-0.001	-0.002	-0.022	0.000
89	A	93	ARG	1	0.811	0.894	5.667	-2.321	-2.321	0.000	0.000	0.000	0.000
90	A	94	ASN	0	0.048	0.013	9.195	-0.226	-0.226	0.000	0.000	0.000	0.000
91	A	95	SER	0	0.005	-0.006	12.772	0.090	0.090	0.000	0.000	0.000	0.000
92	A	96	PRO	0	-0.018	-0.011	15.070	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.887	-0.946	17.935	0.393	0.393	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.009	-0.009	21.243	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.051	0.028	23.726	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	100	PRO	0	-0.023	0.003	27.066	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	101	TYR	0	0.033	0.005	28.991	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.042	-0.009	30.272	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.855	-0.942	26.041	0.326	0.326	0.000	0.000	0.000	0.000
100	A	104	THR	0	-0.041	-0.009	28.007	0.006	0.006	0.000	0.000	0.000	0.000
101	A	105	ASN	0	-0.013	-0.020	27.712	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.025	0.015	31.055	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.010	-0.010	34.467	0.006	0.006	0.000	0.000	0.000	0.000
104	A	108	GLN	0	-0.089	-0.041	35.426	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	109	PRO	0	-0.019	0.006	38.148	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	110	THR	0	0.012	-0.008	41.490	0.000	0.000	0.000	0.000	0.000	0.000
107	A	111	ILE	0	-0.027	0.004	44.126	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	112	GLN	0	-0.005	-0.003	47.870	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	113	SER	0	0.005	-0.001	49.233	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	114	PHE	0	0.004	-0.002	52.828	0.003	0.003	0.000	0.000	0.000	0.000
111	A	115	GLU	-1	-0.901	-0.939	55.243	0.060	0.060	0.000	0.000	0.000	0.000
112	A	116	GLN	0	0.013	-0.003	58.975	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	VAL	0	0.046	0.024	61.620	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	118	GLY	0	-0.070	-0.070	64.772	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.027	-0.029	65.695	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.912	0.961	62.691	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.007	0.025	56.315	0.000	0.000	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.024	-0.023	56.802	0.001	0.001	0.000	0.000	0.000	0.000
119	A	123	VAL	0	-0.012	0.002	51.039	0.000	0.000	0.000	0.000	0.000	0.000
120	A	124	THR	0	0.013	-0.006	50.739	0.000	0.000	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.043	-0.024	45.139	0.002	0.002	0.000	0.000	0.000	0.000
122	A	126	GLN	0	0.034	0.020	42.630	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	127	ASP	-1	-0.936	-0.982	43.900	0.117	0.117	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.012	0.012	38.901	0.002	0.002	0.000	0.000	0.000	0.000
125	A	129	ARG	1	0.942	0.963	38.834	-0.116	-0.116	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.006	0.010	32.413	0.004	0.004	0.000	0.000	0.000	0.000
127	A	131	LEU	0	0.035	0.012	33.707	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	132	VAL	0	0.008	0.003	31.516	0.013	0.013	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.872	0.956	31.361	-0.152	-0.152	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.934	0.948	27.908	-0.181	-0.181	0.000	0.000	0.000	0.000
131	A	135	ASN	0	-0.051	-0.041	32.099	0.004	0.004	0.000	0.000	0.000	0.000
132	A	136	GLY	0	0.028	0.000	35.444	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	137	THR	0	0.016	0.036	36.526	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	138	PHE	0	0.003	-0.003	36.353	0.007	0.007	0.000	0.000	0.000	0.000
135	A	139	LEU	0	0.005	-0.002	34.048	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	140	SER	0	-0.008	-0.008	37.363	0.005	0.005	0.000	0.000	0.000	0.000
137	A	141	LEU	0	0.068	0.027	36.526	0.004	0.004	0.000	0.000	0.000	0.000
138	A	142	ARG	1	0.898	0.955	39.364	-0.111	-0.111	0.000	0.000	0.000	0.000
139	A	143	ALA	0	-0.041	-0.025	40.857	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	144	VAL	0	-0.026	0.005	35.976	0.000	0.000	0.000	0.000	0.000	0.000
141	A	145	PHE	0	0.019	-0.004	34.921	0.002	0.002	0.000	0.000	0.000	0.000
142	A	146	GLY	0	0.026	0.026	40.593	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	147	LYS	1	0.916	0.916	44.350	-0.097	-0.097	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.879	-0.912	41.011	0.134	0.134	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.073	-0.024	40.237	0.006	0.006	0.000	0.000	0.000	0.000
146	A	150	ASN	0	-0.018	-0.012	42.803	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	151	TYR	0	0.019	0.005	42.177	0.007	0.007	0.000	0.000	0.000	0.000
148	A	152	THR	0	-0.050	-0.028	45.512	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	153	LEU	0	0.003	0.012	46.926	0.003	0.003	0.000	0.000	0.000	0.000
150	A	154	TYR	0	-0.022	-0.009	44.159	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	155	TYR	0	0.005	0.002	49.919	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	156	TRP	0	0.002	-0.006	48.955	0.001	0.001	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.907	0.965	55.424	-0.064	-0.064	0.000	0.000	0.000	0.000
154	A	158	ALA	0	0.048	0.030	57.553	0.002	0.002	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.013	-0.001	58.414	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	160	SER	0	0.023	0.017	59.457	0.002	0.002	0.000	0.000	0.000	0.000
157	A	161	THR	0	-0.050	-0.052	56.950	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.023	0.026	55.292	0.002	0.002	0.000	0.000	0.000	0.000
159	A	163	LYS	1	0.888	0.939	46.792	-0.111	-0.111	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.946	0.995	52.954	-0.073	-0.073	0.000	0.000	0.000	0.000
161	A	165	THR	0	-0.006	-0.019	48.694	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	ALA	0	0.003	0.029	51.661	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	167	THR	0	-0.012	-0.025	48.704	0.006	0.006	0.000	0.000	0.000	0.000
164	A	168	THR	0	0.023	0.018	49.186	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	169	ASN	0	0.021	-0.008	47.928	0.009	0.009	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.024	0.003	48.539	0.002	0.002	0.000	0.000	0.000	0.000
167	A	171	ASN	0	0.033	-0.013	45.565	0.006	0.006	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.856	-0.898	49.197	0.082	0.082	0.000	0.000	0.000	0.000
169	A	173	PHE	0	-0.013	-0.008	48.575	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.021	-0.023	53.993	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	ILE	0	-0.026	0.009	56.164	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.848	-0.945	58.916	0.060	0.060	0.000	0.000	0.000	0.000
173	A	177	VAL	0	-0.070	-0.014	59.889	0.002	0.002	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.833	-0.905	62.754	0.059	0.059	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.996	0.997	65.170	-0.049	-0.049	0.000	0.000	0.000	0.000
176	A	180	GLY	0	-0.072	-0.023	66.678	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.839	-0.917	62.926	0.061	0.061	0.000	0.000	0.000	0.000
178	A	182	ASN	0	-0.023	-0.010	59.707	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	TYR	0	-0.008	-0.021	56.826	0.002	0.002	0.000	0.000	0.000	0.000
180	A	184	CYS	0	-0.050	-0.018	51.343	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	PHE	0	0.045	-0.012	50.847	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	SER	0	0.003	-0.002	45.838	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	187	VAL	0	0.040	0.019	44.592	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	188	GLN	0	0.002	-0.008	40.201	0.001	0.001	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.038	0.024	39.420	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	190	VAL	0	-0.031	-0.040	40.043	0.007	0.007	0.000	0.000	0.000	0.000
187	A	191	ILE	0	0.034	0.033	36.804	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	192	PRO	0	0.016	-0.001	39.070	0.009	0.009	0.000	0.000	0.000	0.000
189	A	193	SER	0	0.018	0.022	40.023	0.003	0.003	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.788	0.912	32.569	-0.206	-0.206	0.000	0.000	0.000	0.000
191	A	195	LYS	1	0.995	0.982	33.565	-0.203	-0.203	0.000	0.000	0.000	0.000
192	A	196	ARG	1	0.928	0.966	27.800	-0.281	-0.281	0.000	0.000	0.000	0.000
193	A	197	LYS	1	0.926	0.963	26.962	-0.303	-0.303	0.000	0.000	0.000	0.000
194	A	198	GLN	0	-0.005	-0.003	33.056	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.919	0.976	36.445	-0.148	-0.148	0.000	0.000	0.000	0.000
196	A	200	SER	0	0.018	0.029	35.821	0.009	0.009	0.000	0.000	0.000	0.000
197	A	201	PRO	0	-0.015	-0.014	35.100	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	202	GLU	-1	-0.872	-0.935	37.833	0.121	0.121	0.000	0.000	0.000	0.000
199	A	203	SER	0	0.014	-0.002	40.862	0.004	0.004	0.000	0.000	0.000	0.000
200	A	204	LEU	0	-0.003	0.003	42.240	0.000	0.000	0.000	0.000	0.000	0.000
201	A	205	THR	0	-0.052	-0.039	44.655	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.883	-0.920	48.081	0.088	0.088	0.000	0.000	0.000	0.000
203	A	208	THR	0	-0.009	0.000	54.905	-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:4:THR)