FMO DATABASE

FMODB ID: 4J3JN

Calculation Name: 5N1I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N1I

Chain ID: A

ChEMBL ID:

UniProt ID: O53623

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1869017.345192
FMO2-HF: Nuclear repulsion	1797274.957075
FMO2-HF: Total energy	-71742.388117
FMO2-MP2: Total energy	-71951.720253

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:12:SER)

Summations of interaction energy for fragment #1(A:12: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.
-6.506	-1.282	1.688	-2.903	-4.007	-0.014

Interaction energy analysis for fragmet #1(A:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.013

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	14	ALA	0	0.059	0.023	3.397	-1.746	-0.080	0.014	-0.726	-0.953	0.001
4	A	15	THR	0	-0.010	-0.005	2.642	-3.200	-1.053	1.640	-1.641	-2.145	-0.014
5	A	16	ARG	1	0.827	0.906	4.278	2.442	2.684	0.000	-0.070	-0.171	0.000
6	A	17	GLU	-1	-0.857	-0.930	6.248	-0.392	-0.392	0.000	0.000	0.000	0.000
7	A	18	ALA	0	-0.012	0.013	7.469	0.332	0.332	0.000	0.000	0.000	0.000
8	A	19	LEU	0	-0.023	-0.016	6.735	0.307	0.307	0.000	0.000	0.000	0.000
9	A	20	ILE	0	0.015	0.007	9.962	0.195	0.195	0.000	0.000	0.000	0.000
10	A	21	THR	0	-0.019	-0.018	11.977	0.165	0.165	0.000	0.000	0.000	0.000
11	A	22	GLY	0	0.005	-0.004	12.964	0.085	0.085	0.000	0.000	0.000	0.000
12	A	23	ALA	0	-0.012	-0.022	13.907	0.074	0.074	0.000	0.000	0.000	0.000
13	A	24	ARG	1	0.764	0.860	15.704	0.335	0.335	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.853	0.925	16.694	0.365	0.365	0.000	0.000	0.000	0.000
15	A	26	LEU	0	-0.022	-0.020	17.174	0.035	0.035	0.000	0.000	0.000	0.000
16	A	27	TRP	0	0.003	-0.010	16.226	0.016	0.016	0.000	0.000	0.000	0.000
17	A	28	GLY	0	0.037	0.017	21.398	0.022	0.022	0.000	0.000	0.000	0.000
18	A	29	LEU	0	-0.068	-0.026	23.216	0.018	0.018	0.000	0.000	0.000	0.000
19	A	30	ARG	1	0.738	0.832	22.609	0.165	0.165	0.000	0.000	0.000	0.000
20	A	31	GLY	0	0.053	0.044	25.030	0.012	0.012	0.000	0.000	0.000	0.000
21	A	32	TYR	0	-0.010	-0.023	19.294	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	33	ALA	0	-0.019	-0.002	22.393	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.891	-0.938	24.175	-0.093	-0.093	0.000	0.000	0.000	0.000
24	A	35	VAL	0	0.019	0.022	19.304	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	36	GLY	0	0.002	0.013	19.711	0.003	0.003	0.000	0.000	0.000	0.000
26	A	37	THR	0	0.011	-0.017	14.598	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	38	PRO	0	-0.013	-0.023	14.626	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	39	GLU	-1	-0.791	-0.850	15.774	-0.179	-0.179	0.000	0.000	0.000	0.000
29	A	40	ILE	0	0.042	0.020	12.763	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	41	ALA	0	-0.032	-0.020	11.318	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	42	THR	0	-0.040	-0.033	11.964	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	43	GLU	-1	-0.876	-0.925	14.548	-0.343	-0.343	0.000	0.000	0.000	0.000
33	A	44	ALA	0	0.019	0.019	10.065	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	45	GLY	0	-0.011	0.011	10.013	-0.127	-0.127	0.000	0.000	0.000	0.000
35	A	46	VAL	0	-0.055	-0.032	6.701	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	47	THR	0	0.026	0.005	8.853	0.133	0.133	0.000	0.000	0.000	0.000
37	A	48	ARG	1	1.020	0.988	9.203	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	49	GLY	0	-0.006	0.007	10.055	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	50	ALA	0	0.010	-0.001	4.926	0.254	0.254	0.000	0.000	0.000	0.000
40	A	51	MET	0	0.022	0.028	5.636	-0.181	-0.181	0.000	0.000	0.000	0.000
41	A	52	TYR	0	-0.002	-0.007	8.173	-0.086	-0.086	0.000	0.000	0.000	0.000
42	A	53	HIS	0	-0.034	-0.002	3.506	-2.122	-1.519	0.011	-0.212	-0.402	0.001
43	A	54	GLN	0	-0.045	-0.010	3.691	-1.546	-0.980	0.023	-0.254	-0.336	-0.002
44	A	55	PHE	0	0.002	0.004	6.813	-0.075	-0.075	0.000	0.000	0.000	0.000
45	A	56	ALA	0	0.033	0.017	10.620	0.060	0.060	0.000	0.000	0.000	0.000
46	A	57	ASP	-1	-0.801	-0.906	13.184	-0.104	-0.104	0.000	0.000	0.000	0.000
47	A	58	LYS	1	0.806	0.888	15.112	0.105	0.105	0.000	0.000	0.000	0.000
48	A	59	ALA	0	0.058	0.028	16.858	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	60	ALA	0	-0.067	-0.033	13.313	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	61	LEU	0	-0.014	-0.002	10.987	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	62	PHE	0	0.013	-0.006	13.723	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	63	ARG	1	0.865	0.942	15.946	0.179	0.179	0.000	0.000	0.000	0.000
53	A	64	ASP	-1	-0.753	-0.875	11.084	-0.664	-0.664	0.000	0.000	0.000	0.000
54	A	65	VAL	0	-0.036	-0.014	14.621	0.006	0.006	0.000	0.000	0.000	0.000
55	A	66	VAL	0	0.007	0.009	16.527	0.024	0.024	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.841	-0.904	17.105	-0.220	-0.220	0.000	0.000	0.000	0.000
57	A	68	VAL	0	-0.049	-0.023	14.611	0.015	0.015	0.000	0.000	0.000	0.000
58	A	69	VAL	0	0.007	0.002	17.968	0.026	0.026	0.000	0.000	0.000	0.000
59	A	70	GLU	-1	-0.860	-0.951	21.143	-0.124	-0.124	0.000	0.000	0.000	0.000
60	A	71	GLN	0	-0.021	0.005	17.702	0.033	0.033	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.800	-0.882	20.905	-0.228	-0.228	0.000	0.000	0.000	0.000
62	A	73	VAL	0	-0.040	-0.020	23.467	0.019	0.019	0.000	0.000	0.000	0.000
63	A	74	MET	0	0.017	0.006	26.145	0.017	0.017	0.000	0.000	0.000	0.000
64	A	75	ALA	0	0.004	0.014	24.943	0.012	0.012	0.000	0.000	0.000	0.000
65	A	76	ARG	1	0.832	0.906	26.952	0.123	0.123	0.000	0.000	0.000	0.000
66	A	77	MET	0	0.002	0.000	28.985	0.008	0.008	0.000	0.000	0.000	0.000
67	A	78	ALA	0	0.002	0.005	29.927	0.008	0.008	0.000	0.000	0.000	0.000
68	A	79	THR	0	-0.054	-0.036	29.377	0.007	0.007	0.000	0.000	0.000	0.000
69	A	80	LEU	0	-0.020	-0.012	32.042	0.006	0.006	0.000	0.000	0.000	0.000
70	A	81	VAL	0	-0.012	-0.005	34.829	0.006	0.006	0.000	0.000	0.000	0.000
71	A	82	ALA	0	-0.018	0.010	34.663	0.005	0.005	0.000	0.000	0.000	0.000
72	A	83	ALA	0	-0.026	-0.020	35.752	0.004	0.004	0.000	0.000	0.000	0.000
73	A	84	SER	0	-0.071	-0.050	37.601	0.004	0.004	0.000	0.000	0.000	0.000
74	A	85	GLY	0	-0.008	0.002	40.599	0.003	0.003	0.000	0.000	0.000	0.000
75	A	86	ALA	0	-0.047	-0.026	41.546	0.003	0.003	0.000	0.000	0.000	0.000
76	A	87	ALA	0	0.018	0.018	43.457	0.000	0.000	0.000	0.000	0.000	0.000
77	A	88	THR	0	-0.055	-0.042	46.036	0.002	0.002	0.000	0.000	0.000	0.000
78	A	89	PRO	0	0.060	0.014	43.246	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	90	ALA	0	0.014	0.010	43.623	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.837	-0.885	44.965	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	92	ALA	0	0.034	0.020	39.889	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	93	ILE	0	-0.018	-0.006	40.030	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.727	0.826	41.213	0.039	0.039	0.000	0.000	0.000	0.000
84	A	95	ALA	0	0.026	0.017	39.441	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	96	ALA	0	0.030	0.012	36.790	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	97	VAL	0	0.000	0.003	36.806	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	98	ASP	-1	-0.839	-0.909	38.658	-0.059	-0.059	0.000	0.000	0.000	0.000
88	A	99	ALA	0	0.028	0.013	34.715	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	100	TRP	0	0.015	-0.003	30.336	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	101	LEU	0	0.013	0.024	34.483	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.877	-0.904	34.364	-0.089	-0.089	0.000	0.000	0.000	0.000
92	A	103	VAL	0	0.015	0.001	29.219	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	104	SER	0	-0.002	-0.019	30.656	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	105	GLY	0	-0.068	-0.060	32.432	0.003	0.003	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.888	-0.934	27.568	-0.144	-0.144	0.000	0.000	0.000	0.000
96	A	107	PRO	0	-0.031	-0.022	28.568	0.000	0.000	0.000	0.000	0.000	0.000
97	A	108	GLU	-1	-0.791	-0.871	21.587	-0.239	-0.239	0.000	0.000	0.000	0.000
98	A	109	VAL	0	0.010	0.005	25.597	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	110	ARG	1	0.885	0.939	26.891	0.099	0.099	0.000	0.000	0.000	0.000
100	A	111	GLN	0	-0.079	-0.034	25.770	0.013	0.013	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.029	-0.003	20.736	0.001	0.001	0.000	0.000	0.000	0.000
102	A	113	ILE	0	0.006	-0.008	23.351	0.000	0.000	0.000	0.000	0.000	0.000
103	A	114	LEU	0	-0.020	-0.012	26.583	0.009	0.009	0.000	0.000	0.000	0.000
104	A	115	LEU	0	-0.045	-0.016	28.578	0.010	0.010	0.000	0.000	0.000	0.000
105	A	116	ASP	-1	-0.789	-0.887	24.259	-0.139	-0.139	0.000	0.000	0.000	0.000
106	A	117	ALA	0	0.008	0.005	24.305	0.005	0.005	0.000	0.000	0.000	0.000
107	A	118	PRO	0	-0.025	-0.010	25.460	0.005	0.005	0.000	0.000	0.000	0.000
108	A	119	VAL	0	-0.037	-0.009	27.801	0.009	0.009	0.000	0.000	0.000	0.000
109	A	120	VAL	0	-0.060	-0.034	21.487	0.007	0.007	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.028	-0.011	20.870	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	122	GLY	0	0.023	0.020	24.349	0.010	0.010	0.000	0.000	0.000	0.000
112	A	123	TRP	0	0.032	0.003	27.969	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	124	ALA	0	-0.005	-0.013	28.885	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	125	GLY	0	0.034	0.026	25.078	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	126	PHE	0	0.011	0.003	25.241	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	127	ARG	1	0.893	0.942	26.913	0.057	0.057	0.000	0.000	0.000	0.000
117	A	128	ASP	-1	-0.917	-0.954	24.119	-0.107	-0.107	0.000	0.000	0.000	0.000
118	A	129	VAL	0	0.030	0.019	22.367	0.000	0.000	0.000	0.000	0.000	0.000
119	A	130	ALA	0	0.087	0.049	25.097	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	131	GLN	0	-0.017	0.008	28.348	0.010	0.010	0.000	0.000	0.000	0.000
121	A	132	ARG	1	0.750	0.861	20.342	0.163	0.163	0.000	0.000	0.000	0.000
122	A	133	TYR	0	-0.031	-0.021	20.162	0.000	0.000	0.000	0.000	0.000	0.000
123	A	134	SER	0	0.024	-0.002	26.992	0.006	0.006	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.046	-0.012	30.781	0.007	0.007	0.000	0.000	0.000	0.000
125	A	136	GLY	0	0.022	0.007	31.360	0.005	0.005	0.000	0.000	0.000	0.000
126	A	137	MET	0	0.062	0.027	31.532	0.005	0.005	0.000	0.000	0.000	0.000
127	A	138	THR	0	-0.009	-0.004	33.923	0.005	0.005	0.000	0.000	0.000	0.000
128	A	139	GLU	-1	-0.856	-0.970	35.736	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	140	GLN	0	-0.062	-0.017	34.926	0.001	0.001	0.000	0.000	0.000	0.000
130	A	141	LEU	0	0.044	0.019	37.289	0.004	0.004	0.000	0.000	0.000	0.000
131	A	142	ILE	0	0.004	0.011	39.942	0.004	0.004	0.000	0.000	0.000	0.000
132	A	143	THR	0	-0.045	-0.041	40.539	0.004	0.004	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.919	-0.959	39.278	-0.048	-0.048	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.044	0.016	43.403	0.002	0.002	0.000	0.000	0.000	0.000
135	A	146	ILE	0	-0.073	-0.032	45.320	0.002	0.002	0.000	0.000	0.000	0.000
136	A	147	ARG	1	0.891	0.940	44.118	0.037	0.037	0.000	0.000	0.000	0.000
137	A	148	ALA	0	-0.006	0.012	47.480	0.001	0.001	0.000	0.000	0.000	0.000
138	A	149	GLY	0	-0.012	0.000	49.191	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	GLN	0	0.033	0.012	47.986	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	151	LEU	0	0.005	0.009	45.633	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	152	ALA	0	0.028	0.020	49.633	0.001	0.001	0.000	0.000	0.000	0.000
142	A	153	ARG	1	0.968	0.972	49.299	0.024	0.024	0.000	0.000	0.000	0.000
143	A	154	GLN	0	-0.017	-0.001	46.836	0.002	0.002	0.000	0.000	0.000	0.000
144	A	155	PRO	0	-0.019	-0.016	45.075	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	156	VAL	0	0.064	0.026	40.042	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	157	ARG	1	0.993	1.015	34.091	0.049	0.049	0.000	0.000	0.000	0.000
147	A	158	PRO	0	-0.030	-0.026	39.821	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.037	0.035	42.055	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	160	ALA	0	0.037	0.011	37.578	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	161	GLN	0	-0.030	-0.023	35.650	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	162	VAL	0	-0.032	-0.006	38.635	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	LEU	0	-0.004	-0.009	40.220	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	164	ILE	0	0.023	0.016	34.000	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	165	GLY	0	0.035	0.023	36.880	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	166	ALA	0	-0.019	-0.015	38.351	0.000	0.000	0.000	0.000	0.000	0.000
156	A	167	LEU	0	-0.026	-0.019	36.926	0.000	0.000	0.000	0.000	0.000	0.000
157	A	168	ASP	-1	-0.877	-0.929	33.451	-0.085	-0.085	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.927	-0.963	35.738	-0.060	-0.060	0.000	0.000	0.000	0.000
159	A	170	ALA	0	-0.039	-0.018	38.659	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	ALA	0	-0.010	-0.002	34.165	0.000	0.000	0.000	0.000	0.000	0.000
161	A	172	MET	0	0.011	0.009	33.623	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	173	PHE	0	0.022	0.022	36.282	0.001	0.001	0.000	0.000	0.000	0.000
163	A	174	ILE	0	-0.044	-0.034	37.376	0.001	0.001	0.000	0.000	0.000	0.000
164	A	175	ALA	0	-0.039	-0.015	33.839	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	176	THR	0	-0.053	-0.050	35.721	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	177	ALA	0	-0.004	0.016	38.112	0.003	0.003	0.000	0.000	0.000	0.000
167	A	178	ASP	-1	-0.895	-0.950	40.953	-0.051	-0.051	0.000	0.000	0.000	0.000
168	A	179	ASP	-1	-0.860	-0.932	43.152	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	180	PRO	0	0.047	0.021	38.383	0.001	0.001	0.000	0.000	0.000	0.000
170	A	181	LYS	1	0.904	0.950	37.944	0.072	0.072	0.000	0.000	0.000	0.000
171	A	182	ARG	1	0.806	0.857	42.394	0.044	0.044	0.000	0.000	0.000	0.000
172	A	183	ALA	0	0.045	0.037	41.855	0.001	0.001	0.000	0.000	0.000	0.000
173	A	184	ARG	1	0.872	0.962	35.812	0.080	0.080	0.000	0.000	0.000	0.000
174	A	185	ARG	1	0.905	0.962	41.971	0.049	0.049	0.000	0.000	0.000	0.000
175	A	186	GLU	-1	-0.823	-0.888	45.439	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	187	THR	0	0.032	-0.005	42.144	0.002	0.002	0.000	0.000	0.000	0.000
177	A	188	ARG	1	0.882	0.945	39.799	0.064	0.064	0.000	0.000	0.000	0.000
178	A	189	GLN	0	0.011	0.020	44.409	0.003	0.003	0.000	0.000	0.000	0.000
179	A	190	VAL	0	-0.018	-0.011	47.034	0.002	0.002	0.000	0.000	0.000	0.000
180	A	191	LEU	0	0.043	0.018	41.392	0.001	0.001	0.000	0.000	0.000	0.000
181	A	192	ARG	1	0.848	0.924	44.864	0.049	0.049	0.000	0.000	0.000	0.000
182	A	193	ARG	1	0.874	0.920	47.279	0.037	0.037	0.000	0.000	0.000	0.000
183	A	194	LEU	0	-0.005	0.009	45.679	0.002	0.002	0.000	0.000	0.000	0.000
184	A	195	ILE	0	0.007	-0.003	43.386	0.001	0.001	0.000	0.000	0.000	0.000
185	A	196	ASP	-1	-0.785	-0.901	47.510	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	197	GLY	0	-0.041	-0.001	50.620	0.002	0.002	0.000	0.000	0.000	0.000
187	A	198	MET	0	-0.074	-0.040	47.818	0.001	0.001	0.000	0.000	0.000	0.000
188	A	199	LEU	0	-0.019	0.006	46.077	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	ASN	0	-0.054	-0.012	50.579	0.001	0.001	0.000	0.000	0.000	0.000
190	A	201	GLY	0	-0.005	-0.002	51.174	-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:12:SER)