FMO DATABASE

FMODB ID: ZY37N

Calculation Name: 3R8C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R8C

Chain ID: A

ChEMBL ID:

UniProt ID: B1MB31

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2011915.693477
FMO2-HF: Nuclear repulsion	1938528.46344
FMO2-HF: Total energy	-73387.230037
FMO2-MP2: Total energy	-73602.458446

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:SER)

Summations of interaction energy for fragment #1(A:-1:SER)

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.
-7.488	-4.158	1.71	-1.526	-3.516	-0.004

Interaction energy analysis for fragmet #1(A:-1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.048

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	1	VAL	0	0.035	0.020	3.842	1.545	2.812	-0.016	-0.549	-0.702	-0.001
4	A	2	VAL	0	-0.027	-0.012	6.605	0.303	0.303	0.000	0.000	0.000	0.000
5	A	3	ALA	0	0.026	0.034	9.857	0.196	0.196	0.000	0.000	0.000	0.000
6	A	4	VAL	0	0.007	-0.011	12.957	0.069	0.069	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.769	-0.875	15.995	-0.489	-0.489	0.000	0.000	0.000	0.000
8	A	6	GLY	0	0.084	0.028	19.269	0.023	0.023	0.000	0.000	0.000	0.000
9	A	7	PRO	0	-0.096	-0.044	22.900	0.012	0.012	0.000	0.000	0.000	0.000
10	A	8	SER	0	0.005	0.004	25.116	0.002	0.002	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.016	-0.012	27.073	0.001	0.001	0.000	0.000	0.000	0.000
12	A	10	THR	0	0.033	0.004	24.428	0.017	0.017	0.000	0.000	0.000	0.000
13	A	11	GLY	0	-0.015	0.001	24.921	0.003	0.003	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.828	0.924	19.476	0.261	0.261	0.000	0.000	0.000	0.000
15	A	13	SER	0	-0.016	-0.034	19.440	0.003	0.003	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.061	-0.051	19.053	0.022	0.022	0.000	0.000	0.000	0.000
17	A	15	VAL	0	0.022	0.012	18.152	0.024	0.024	0.000	0.000	0.000	0.000
18	A	16	ALA	0	0.013	0.008	15.022	0.007	0.007	0.000	0.000	0.000	0.000
19	A	17	LYS	1	0.905	0.959	14.325	0.008	0.008	0.000	0.000	0.000	0.000
20	A	18	GLU	-1	-0.805	-0.877	14.991	0.233	0.233	0.000	0.000	0.000	0.000
21	A	19	LEU	0	-0.009	-0.015	12.270	0.043	0.043	0.000	0.000	0.000	0.000
22	A	20	ALA	0	0.002	-0.002	10.768	0.020	0.020	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.811	0.874	10.986	-0.076	-0.076	0.000	0.000	0.000	0.000
24	A	22	GLN	0	-0.112	-0.064	13.083	0.110	0.110	0.000	0.000	0.000	0.000
25	A	23	LEU	0	-0.073	-0.042	8.425	0.009	0.009	0.000	0.000	0.000	0.000
26	A	24	GLY	0	-0.038	0.002	8.460	0.208	0.208	0.000	0.000	0.000	0.000
27	A	25	ALA	0	-0.077	-0.032	6.956	0.401	0.401	0.000	0.000	0.000	0.000
28	A	26	SER	0	0.053	0.021	7.122	-0.251	-0.251	0.000	0.000	0.000	0.000
29	A	27	TYR	0	-0.071	-0.066	9.061	-0.247	-0.247	0.000	0.000	0.000	0.000
30	A	28	LEU	0	0.044	0.027	11.860	0.045	0.045	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.782	-0.873	13.813	-0.165	-0.165	0.000	0.000	0.000	0.000
32	A	30	THR	0	0.018	-0.039	15.664	0.026	0.026	0.000	0.000	0.000	0.000
33	A	31	GLY	0	-0.025	-0.010	18.221	0.012	0.012	0.000	0.000	0.000	0.000
34	A	32	ALA	0	-0.026	-0.025	20.836	0.013	0.013	0.000	0.000	0.000	0.000
35	A	33	MET	0	0.023	0.022	17.249	0.004	0.004	0.000	0.000	0.000	0.000
36	A	34	TYR	0	0.036	0.010	20.393	0.013	0.013	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.826	0.892	24.122	0.085	0.085	0.000	0.000	0.000	0.000
38	A	36	ILE	0	0.023	0.022	22.732	0.010	0.010	0.000	0.000	0.000	0.000
39	A	37	VAL	0	0.020	0.010	24.551	0.009	0.009	0.000	0.000	0.000	0.000
40	A	38	THR	0	-0.034	-0.021	27.312	0.002	0.002	0.000	0.000	0.000	0.000
41	A	39	LEU	0	0.000	0.006	29.768	0.005	0.005	0.000	0.000	0.000	0.000
42	A	40	TRP	0	-0.013	-0.012	29.927	0.010	0.010	0.000	0.000	0.000	0.000
43	A	41	VAL	0	0.032	0.006	31.005	0.003	0.003	0.000	0.000	0.000	0.000
44	A	42	LEU	0	-0.035	-0.030	33.441	0.003	0.003	0.000	0.000	0.000	0.000
45	A	43	ARG	1	0.737	0.826	33.653	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	44	ALA	0	-0.014	0.008	35.679	0.004	0.004	0.000	0.000	0.000	0.000
47	A	45	GLY	0	-0.037	-0.006	37.455	0.000	0.000	0.000	0.000	0.000	0.000
48	A	46	VAL	0	-0.030	-0.017	35.530	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.829	-0.889	38.484	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	48	LEU	0	-0.008	-0.026	35.080	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	49	THR	0	-0.096	-0.065	37.122	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.835	-0.917	38.867	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	51	PRO	0	-0.005	-0.020	34.131	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	52	ALA	0	0.007	0.009	34.143	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	53	ALA	0	0.007	0.020	35.586	0.002	0.002	0.000	0.000	0.000	0.000
56	A	54	ILE	0	-0.008	-0.008	31.258	0.002	0.002	0.000	0.000	0.000	0.000
57	A	55	ALA	0	-0.038	-0.022	30.777	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	56	ALA	0	0.033	0.028	31.077	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	57	ALA	0	-0.004	0.013	33.336	0.006	0.006	0.000	0.000	0.000	0.000
60	A	58	THR	0	-0.064	-0.051	27.948	0.002	0.002	0.000	0.000	0.000	0.000
61	A	59	ASP	-1	-0.835	-0.908	27.591	-0.107	-0.107	0.000	0.000	0.000	0.000
62	A	60	GLN	0	-0.064	-0.026	27.099	0.005	0.005	0.000	0.000	0.000	0.000
63	A	61	VAL	0	0.002	0.007	25.467	0.012	0.012	0.000	0.000	0.000	0.000
64	A	62	PRO	0	-0.004	0.026	25.142	0.001	0.001	0.000	0.000	0.000	0.000
65	A	63	MET	0	-0.026	-0.016	21.526	0.010	0.010	0.000	0.000	0.000	0.000
66	A	64	SER	0	-0.037	-0.016	20.736	0.004	0.004	0.000	0.000	0.000	0.000
67	A	65	VAL	0	0.032	0.005	17.047	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	66	SER	0	0.021	0.022	16.630	0.046	0.046	0.000	0.000	0.000	0.000
69	A	67	SER	0	0.032	0.018	11.146	-0.085	-0.085	0.000	0.000	0.000	0.000
70	A	68	ASP	-1	-0.780	-0.885	11.885	0.574	0.574	0.000	0.000	0.000	0.000
71	A	69	PRO	0	-0.027	-0.012	12.488	-0.106	-0.106	0.000	0.000	0.000	0.000
72	A	70	ASP	-1	-0.869	-0.911	15.453	0.255	0.255	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.057	-0.023	17.682	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	72	GLN	0	-0.098	-0.070	16.036	-0.059	-0.059	0.000	0.000	0.000	0.000
75	A	73	THR	0	0.009	0.013	19.966	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	74	ALA	0	-0.038	-0.018	21.599	0.001	0.001	0.000	0.000	0.000	0.000
77	A	75	LEU	0	0.002	0.002	23.039	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.009	-0.013	25.114	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	77	ALA	0	0.019	-0.004	27.795	0.004	0.004	0.000	0.000	0.000	0.000
80	A	78	GLY	0	-0.040	-0.012	27.816	0.003	0.003	0.000	0.000	0.000	0.000
81	A	79	GLU	-1	-0.796	-0.849	28.836	0.033	0.033	0.000	0.000	0.000	0.000
82	A	80	ASP	-1	-0.804	-0.881	27.087	0.076	0.076	0.000	0.000	0.000	0.000
83	A	81	VAL	0	-0.013	-0.011	27.194	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	82	SER	0	-0.027	-0.060	25.539	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	83	VAL	0	-0.017	-0.008	27.037	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	84	PRO	0	0.040	0.016	30.475	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	85	ILE	0	0.000	0.020	24.780	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	86	ARG	1	0.827	0.900	22.094	0.014	0.014	0.000	0.000	0.000	0.000
89	A	87	GLY	0	0.037	0.041	29.651	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	88	ASN	0	0.011	-0.013	32.941	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	89	GLU	-1	-0.866	-0.936	35.515	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	90	VAL	0	0.031	0.017	29.845	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	91	THR	0	-0.069	-0.037	31.282	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	92	GLY	0	-0.048	-0.019	32.347	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	93	ALA	0	0.030	0.027	33.860	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	94	VAL	0	-0.003	0.003	27.258	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	95	SER	0	-0.042	-0.018	29.278	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	96	ALA	0	0.039	0.022	30.512	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.038	0.021	28.503	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	98	SER	0	-0.012	-0.025	25.975	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	99	ALA	0	-0.049	-0.013	26.920	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	100	VAL	0	0.018	0.014	29.451	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	101	PRO	0	-0.019	-0.020	26.984	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	102	ALA	0	0.049	0.030	25.852	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	103	VAL	0	0.018	0.012	25.457	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	104	ARG	1	0.917	0.949	22.254	0.240	0.240	0.000	0.000	0.000	0.000
107	A	105	GLU	-1	-0.879	-0.911	21.264	-0.255	-0.255	0.000	0.000	0.000	0.000
108	A	106	ARG	1	0.832	0.885	20.532	0.101	0.101	0.000	0.000	0.000	0.000
109	A	107	LEU	0	0.017	0.013	19.618	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	108	VAL	0	-0.008	-0.006	16.615	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	109	ARG	1	0.848	0.917	15.474	0.183	0.183	0.000	0.000	0.000	0.000
112	A	110	GLN	0	0.027	0.013	14.929	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	111	GLN	0	-0.020	-0.019	13.959	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	112	ARG	1	0.841	0.902	10.993	0.655	0.655	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.871	-0.923	9.821	-0.390	-0.390	0.000	0.000	0.000	0.000
116	A	114	LEU	0	-0.020	-0.015	10.303	0.086	0.086	0.000	0.000	0.000	0.000
117	A	115	ALA	0	-0.041	-0.008	7.867	0.206	0.206	0.000	0.000	0.000	0.000
118	A	116	GLU	-1	-0.966	-0.979	5.918	-0.546	-0.546	0.000	0.000	0.000	0.000
119	A	117	SER	0	-0.064	-0.043	5.736	0.348	0.348	0.000	0.000	0.000	0.000
120	A	118	SER	0	-0.041	-0.033	7.156	0.307	0.307	0.000	0.000	0.000	0.000
121	A	119	GLY	0	-0.020	0.003	2.942	-1.030	0.035	0.389	-0.655	-0.800	0.006
122	A	120	ALA	0	-0.001	-0.005	2.734	-3.661	-2.411	1.254	-0.775	-1.729	-0.008
123	A	121	VAL	0	-0.001	0.012	3.144	0.516	0.264	0.083	0.453	-0.285	-0.001
124	A	122	VAL	0	-0.008	0.000	6.628	-0.595	-0.595	0.000	0.000	0.000	0.000
125	A	123	VAL	0	0.011	-0.013	9.724	0.184	0.184	0.000	0.000	0.000	0.000
126	A	124	GLU	-1	-0.714	-0.802	12.364	-0.203	-0.203	0.000	0.000	0.000	0.000
127	A	125	GLY	0	0.017	0.006	15.998	0.023	0.023	0.000	0.000	0.000	0.000
128	A	126	ARG	1	0.860	0.921	18.563	0.245	0.245	0.000	0.000	0.000	0.000
129	A	127	ASP	-1	-0.866	-0.935	19.479	-0.376	-0.376	0.000	0.000	0.000	0.000
130	A	128	ILE	0	-0.008	0.010	13.035	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	129	GLY	0	0.052	0.025	14.551	-0.096	-0.096	0.000	0.000	0.000	0.000
132	A	130	THR	0	-0.056	-0.047	15.600	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	131	VAL	0	-0.026	-0.014	17.852	0.007	0.007	0.000	0.000	0.000	0.000
134	A	132	VAL	0	-0.025	-0.005	13.409	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	133	LEU	0	0.017	-0.007	8.947	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	134	PRO	0	0.004	0.015	12.013	-0.102	-0.102	0.000	0.000	0.000	0.000
137	A	135	ASP	-1	-0.907	-0.952	9.926	-1.211	-1.211	0.000	0.000	0.000	0.000
138	A	136	ALA	0	-0.048	-0.024	8.612	-0.371	-0.371	0.000	0.000	0.000	0.000
139	A	137	ASP	-1	-0.815	-0.880	6.124	-4.850	-4.850	0.000	0.000	0.000	0.000
140	A	138	VAL	0	-0.029	-0.017	9.243	0.515	0.515	0.000	0.000	0.000	0.000
141	A	139	LYS	1	0.813	0.908	11.856	0.984	0.984	0.000	0.000	0.000	0.000
142	A	140	ILE	0	-0.009	0.007	14.542	0.101	0.101	0.000	0.000	0.000	0.000
143	A	141	TYR	0	-0.001	-0.016	17.070	0.022	0.022	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.020	-0.007	19.445	0.035	0.035	0.000	0.000	0.000	0.000
145	A	143	THR	0	0.005	-0.015	22.294	0.015	0.015	0.000	0.000	0.000	0.000
146	A	144	ALA	0	0.007	0.009	26.003	0.013	0.013	0.000	0.000	0.000	0.000
147	A	145	SER	0	0.063	0.036	29.266	0.001	0.001	0.000	0.000	0.000	0.000
148	A	146	ALA	0	0.008	-0.007	32.858	0.003	0.003	0.000	0.000	0.000	0.000
149	A	147	GLN	0	0.010	-0.007	34.869	0.000	0.000	0.000	0.000	0.000	0.000
150	A	148	ALA	0	0.071	0.044	31.749	0.007	0.007	0.000	0.000	0.000	0.000
151	A	149	ARG	1	0.752	0.839	28.811	0.147	0.147	0.000	0.000	0.000	0.000
152	A	150	ALA	0	-0.063	-0.037	32.100	0.007	0.007	0.000	0.000	0.000	0.000
153	A	151	GLN	0	-0.021	-0.008	35.188	0.008	0.008	0.000	0.000	0.000	0.000
154	A	152	ARG	1	0.902	0.973	28.404	0.094	0.094	0.000	0.000	0.000	0.000
155	A	153	ARG	1	0.839	0.891	32.195	0.077	0.077	0.000	0.000	0.000	0.000
156	A	154	ASN	0	-0.022	0.006	34.531	0.007	0.007	0.000	0.000	0.000	0.000
157	A	170	LEU	0	0.076	0.024	38.304	0.001	0.001	0.000	0.000	0.000	0.000
158	A	171	ALA	0	0.092	0.036	38.799	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	172	ASP	-1	-0.822	-0.870	36.363	-0.081	-0.081	0.000	0.000	0.000	0.000
160	A	173	VAL	0	-0.024	-0.003	33.075	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	174	GLN	0	0.060	0.024	35.134	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	175	ARG	1	0.914	0.943	37.571	0.072	0.072	0.000	0.000	0.000	0.000
163	A	176	ARG	1	0.874	0.934	31.645	0.099	0.099	0.000	0.000	0.000	0.000
164	A	177	ASP	-1	-0.819	-0.858	31.974	-0.157	-0.157	0.000	0.000	0.000	0.000
165	A	178	HIS	0	-0.045	-0.014	33.374	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	179	LEU	0	-0.062	-0.033	33.034	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	187	PRO	0	0.025	0.006	22.688	0.010	0.010	0.000	0.000	0.000	0.000
168	A	188	LEU	0	0.009	0.012	22.251	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	189	ARG	1	0.909	0.970	24.355	0.238	0.238	0.000	0.000	0.000	0.000
170	A	190	PRO	0	0.044	0.039	21.558	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	191	ALA	0	0.022	-0.004	18.160	0.017	0.017	0.000	0.000	0.000	0.000
172	A	192	GLU	-1	-0.919	-0.959	20.218	-0.382	-0.382	0.000	0.000	0.000	0.000
173	A	193	ASP	-1	-0.849	-0.904	15.508	-0.838	-0.838	0.000	0.000	0.000	0.000
174	A	194	ALA	0	-0.076	-0.038	17.519	-0.062	-0.062	0.000	0.000	0.000	0.000
175	A	195	LEU	0	-0.019	-0.008	16.519	0.057	0.057	0.000	0.000	0.000	0.000
176	A	196	GLU	-1	-0.927	-0.975	19.820	-0.278	-0.278	0.000	0.000	0.000	0.000
177	A	197	VAL	0	-0.017	-0.012	20.523	0.019	0.019	0.000	0.000	0.000	0.000
178	A	198	ASP	-1	-0.785	-0.867	23.426	-0.142	-0.142	0.000	0.000	0.000	0.000
179	A	199	THR	0	0.002	-0.025	23.896	0.017	0.017	0.000	0.000	0.000	0.000
180	A	200	SER	0	-0.107	-0.092	26.785	0.017	0.017	0.000	0.000	0.000	0.000
181	A	201	ASP	-1	-0.949	-0.962	30.350	-0.071	-0.071	0.000	0.000	0.000	0.000
182	A	202	MET	0	-0.062	-0.011	23.893	0.000	0.000	0.000	0.000	0.000	0.000
183	A	203	THR	0	-0.028	-0.047	27.374	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	204	GLN	0	0.022	0.022	22.497	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	205	GLU	-1	-0.795	-0.893	22.524	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	206	GLN	0	0.029	0.034	22.448	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	207	VAL	0	0.017	0.004	20.396	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	208	VAL	0	-0.003	-0.001	17.228	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	209	ALA	0	-0.014	-0.008	17.841	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	210	HIS	0	0.006	0.002	19.027	0.006	0.006	0.000	0.000	0.000	0.000
191	A	211	LEU	0	0.007	-0.011	15.644	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	212	LEU	0	-0.010	0.001	13.258	-0.058	-0.058	0.000	0.000	0.000	0.000
193	A	213	ASP	-1	-0.918	-0.939	14.453	-0.171	-0.171	0.000	0.000	0.000	0.000
194	A	214	LEU	0	-0.028	-0.004	16.091	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	215	VAL	0	-0.017	-0.020	9.773	-0.077	-0.077	0.000	0.000	0.000	0.000
196	A	216	ARG	1	0.908	0.951	11.329	-0.192	-0.192	0.000	0.000	0.000	0.000
197	A	217	THR	0	-0.041	-0.015	12.770	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	218	ARG	1	0.818	0.913	10.777	0.749	0.749	0.000	0.000	0.000	0.000

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