FMO DATABASE

FMODB ID: QYQ5Y

Calculation Name: 1X9G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X9G

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWV0

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	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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2217467.91684
FMO2-HF: Nuclear repulsion	2140607.393687
FMO2-HF: Total energy	-76860.523154
FMO2-MP2: Total energy	-77080.907919

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:MET)

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

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.
-5.418	-3.422	0.177	-0.791	-1.38	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.011

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	ARG	1	1.044	1.019	3.790	-4.570	-2.727	0.177	-0.774	-1.245	0.004
4	A	4	LEU	0	-0.023	0.087	6.326	-0.081	-0.081	0.000	0.000	0.000	0.000
5	A	5	MET	0	0.057	0.045	9.321	0.176	0.176	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.042	-0.014	10.383	0.017	0.017	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.022	0.031	11.842	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.030	-0.065	15.146	0.019	0.019	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.043	-0.025	17.827	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.913	0.964	8.561	-1.191	-1.191	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.004	0.002	14.275	0.072	0.072	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.947	0.995	15.482	-0.305	-0.305	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.024	-0.018	15.803	0.084	0.084	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.007	0.014	17.596	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.011	-0.018	19.466	0.023	0.023	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.025	0.009	21.198	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.038	-0.022	23.325	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.002	-0.021	23.884	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.726	-0.859	27.092	0.078	0.078	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.006	0.007	28.696	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.019	-0.012	32.157	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.879	-0.923	35.726	0.055	0.055	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.024	-0.006	38.233	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.024	-0.028	34.303	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.007	-0.008	36.613	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.933	0.963	37.550	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.856	0.941	36.782	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.026	0.009	31.748	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.929	-0.949	34.114	0.053	0.053	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.004	-0.033	28.211	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.031	0.024	31.502	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.049	0.021	32.717	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.030	-0.007	29.443	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.033	-0.011	28.209	0.011	0.011	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.002	0.016	29.005	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.025	0.016	28.626	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.006	0.007	24.360	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.022	0.010	26.692	0.014	0.014	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.024	0.006	28.322	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.914	0.965	25.219	-0.160	-0.160	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.014	-0.033	21.420	0.012	0.012	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.024	0.006	25.515	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.794	0.863	28.544	-0.127	-0.127	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.006	-0.008	21.684	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.020	-0.015	24.719	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.842	-0.913	25.722	0.136	0.136	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.133	-0.060	26.442	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.033	-0.007	21.942	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.049	0.034	23.873	0.016	0.016	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.892	-0.953	24.666	0.218	0.218	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.048	-0.026	19.837	0.031	0.031	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.019	0.004	19.905	0.027	0.027	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.883	0.944	21.939	-0.241	-0.241	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.018	-0.023	23.290	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.019	0.013	23.205	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.019	0.027	26.689	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.021	0.007	26.936	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.843	-0.940	29.951	0.072	0.072	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.033	-0.025	31.969	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.051	-0.031	33.754	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.052	0.039	36.483	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.954	0.971	38.616	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.062	-0.035	41.573	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.047	-0.040	40.895	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.045	0.029	38.701	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.979	1.004	38.309	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.032	-0.022	32.334	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.010	0.001	35.885	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.022	0.011	36.654	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.968	-0.989	36.315	0.090	0.090	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.018	0.025	31.730	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.009	-0.001	34.803	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.009	-0.004	31.552	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.020	0.030	29.225	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.926	0.946	32.453	-0.096	-0.096	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.017	-0.023	29.156	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.063	-0.010	29.562	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.016	0.005	27.474	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.022	-0.011	29.515	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.006	0.004	28.361	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.893	-0.944	32.137	0.062	0.062	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.838	0.926	28.469	-0.080	-0.080	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.018	-0.010	33.282	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.957	1.001	25.923	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.009	-0.008	28.560	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.029	-0.026	23.440	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	CYS	0	-0.044	-0.037	23.695	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.046	0.023	20.650	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.049	-0.021	23.996	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.082	0.015	26.266	0.011	0.011	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.032	0.015	27.177	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.043	-0.014	23.980	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.933	-0.971	22.329	0.104	0.104	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.823	-0.903	22.235	0.107	0.107	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.094	-0.034	23.929	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.092	-0.066	18.943	0.030	0.030	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.893	-0.950	18.730	0.155	0.155	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.879	-0.917	18.414	0.243	0.243	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.063	-0.033	16.633	0.025	0.025	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.868	-0.940	11.668	0.629	0.629	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.078	-0.044	11.388	0.271	0.271	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.054	0.030	13.837	-0.076	-0.076	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.011	-0.006	15.731	0.021	0.021	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.004	-0.005	18.046	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.010	-0.019	20.163	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.055	0.021	23.182	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.046	-0.001	26.349	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.741	-0.895	28.213	0.049	0.049	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.009	-0.025	24.307	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.036	0.020	23.732	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.006	0.003	25.942	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	CYS	0	0.000	-0.013	25.672	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.023	0.060	21.385	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.018	0.004	20.404	0.011	0.011	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.042	-0.026	20.733	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.020	-0.030	20.701	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.029	-0.022	16.246	0.016	0.016	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.006	-0.003	16.586	0.019	0.019	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.780	-0.864	17.313	0.064	0.064	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.013	-0.029	15.741	0.015	0.015	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.092	-0.039	11.116	0.050	0.050	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.900	-0.948	13.104	0.025	0.025	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.076	-0.021	15.589	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.070	-0.030	10.458	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.886	0.961	10.855	-0.179	-0.179	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.849	0.930	6.955	-1.496	-1.496	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.012	-0.002	10.678	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.041	-0.025	9.944	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.010	0.005	14.513	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.008	0.018	17.662	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.978	0.959	20.291	-0.108	-0.108	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.761	-0.867	21.973	0.145	0.145	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.033	0.007	23.836	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.015	0.006	20.660	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.050	0.024	25.355	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.014	-0.043	28.345	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.053	-0.026	30.227	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.937	0.978	32.881	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	139	LYS	1	1.013	0.990	30.732	-0.039	-0.039	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.014	-0.009	29.418	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.825	-0.906	28.917	0.017	0.017	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.004	0.009	24.732	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.913	0.934	24.947	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.010	0.014	24.109	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.068	0.053	22.888	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.023	-0.012	19.989	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.904	0.944	19.037	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.042	0.030	18.442	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	149	MET	0	0.029	0.047	16.535	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.047	-0.026	14.623	0.017	0.017	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.147	-0.083	13.690	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	152	TRP	0	0.066	0.025	12.562	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.001	0.018	8.963	0.080	0.080	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.021	-0.028	4.018	-0.306	-0.153	0.000	-0.017	-0.135	0.000
155	A	155	ASN	0	0.004	-0.012	6.052	1.026	1.026	0.000	0.000	0.000	0.000
156	A	156	CYS	0	0.028	0.045	7.901	0.026	0.026	0.000	0.000	0.000	0.000
157	A	157	GLH	0	-0.074	-0.127	8.246	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.015	0.018	12.203	0.016	0.016	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.023	-0.015	14.642	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.014	-0.013	17.360	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.018	-0.043	19.697	0.025	0.025	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.902	-0.937	21.968	0.201	0.201	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.003	-0.001	17.434	0.033	0.033	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.012	-0.012	16.345	0.032	0.032	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.007	-0.006	18.185	0.029	0.029	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.038	0.017	19.516	0.014	0.014	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.037	-0.008	13.660	0.082	0.082	0.000	0.000	0.000	0.000
168	A	168	MET	0	0.020	0.026	15.102	0.050	0.050	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.028	0.002	17.136	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.789	0.867	11.508	-0.677	-0.677	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.814	-0.905	17.336	0.301	0.301	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.001	0.000	20.661	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.081	-0.043	23.897	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.740	-0.834	21.436	0.287	0.287	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.005	0.004	23.915	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.009	-0.028	24.538	-0.031	-0.031	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.043	0.035	24.269	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.976	0.983	26.177	-0.137	-0.137	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.957	0.972	29.042	-0.170	-0.170	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.055	0.024	23.198	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.049	-0.027	27.048	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.908	0.945	28.218	-0.148	-0.148	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.009	0.009	27.157	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.031	-0.028	24.305	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.910	0.977	28.622	-0.145	-0.145	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.955	-0.966	31.785	0.121	0.121	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.918	-0.962	31.456	0.115	0.115	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.064	-0.031	29.978	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.019	-0.005	32.728	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.024	0.000	33.133	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.024	0.022	32.369	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.017	0.002	26.246	-0.003	-0.003	0.000	0.000	0.000	0.000

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