FMO DATABASE

FMODB ID: K3KN3

Calculation Name: 1I8D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I8D

Chain ID: A

ChEMBL ID:

UniProt ID: P0AFU8

Base Structure: X-ray

Registration Date: 2023-03-13

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2272751.345266
FMO2-HF: Nuclear repulsion	2192010.078688
FMO2-HF: Total energy	-80741.266578
FMO2-MP2: Total energy	-80973.669809

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.
3.793	-7.015	28.848	-4.163	-13.879	-0.012

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 : 0.002 / q_NPA : 0.027

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	0.005	-0.012	3.794	-0.034	2.727	-0.025	-1.432	-1.305	0.007
4	A	4	GLY	0	0.029	-0.008	6.366	0.691	0.691	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.049	-0.007	9.210	0.347	0.347	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.017	-0.016	11.061	-0.224	-0.224	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.021	0.021	8.870	0.299	0.299	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.041	0.010	13.875	0.142	0.142	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.011	0.009	15.303	-0.056	-0.056	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.016	0.017	16.850	0.031	0.031	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.937	0.971	18.487	0.396	0.396	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.059	-0.023	19.713	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.014	0.003	21.738	0.046	0.046	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.024	-0.017	23.199	0.043	0.043	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.002	-0.016	22.744	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.889	-0.926	23.567	-0.214	-0.214	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.875	-0.944	24.169	-0.236	-0.236	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.924	0.963	24.528	0.207	0.207	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.003	-0.019	26.029	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.012	-0.015	23.269	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.012	-0.018	19.841	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.858	0.933	20.282	0.325	0.325	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.011	-0.001	19.653	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.048	-0.004	17.326	0.076	0.076	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.047	0.031	18.317	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.007	-0.013	15.941	0.031	0.031	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.969	-0.964	19.249	-0.432	-0.432	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.015	-0.029	14.085	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.015	-0.008	16.618	0.049	0.049	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.784	-0.897	18.128	-0.560	-0.560	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.079	-0.032	16.008	0.062	0.062	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.061	-0.043	12.136	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.004	0.023	14.416	-0.130	-0.130	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.871	-0.928	16.451	-0.664	-0.664	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.034	0.020	14.473	-0.126	-0.126	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.139	-0.068	11.925	-0.118	-0.118	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.871	-0.933	13.272	-0.472	-0.472	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.052	-0.043	13.543	-0.115	-0.115	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.007	-0.006	12.658	0.026	0.026	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.024	0.001	9.401	-0.102	-0.102	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.017	0.009	5.161	0.349	0.349	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.032	-0.024	6.599	-0.671	-0.671	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.002	0.015	6.498	0.310	0.310	0.000	0.000	0.000	0.000
44	A	44	HIS	0	0.014	-0.001	8.167	0.360	0.360	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.057	-0.041	11.800	0.069	0.069	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.061	0.017	8.912	0.183	0.183	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.036	-0.010	8.428	0.025	0.025	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.044	-0.007	4.717	-0.561	-0.493	-0.001	-0.006	-0.061	0.000
49	A	49	LEU	0	-0.021	-0.011	7.147	0.498	0.498	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.007	-0.055	8.613	-0.295	-0.295	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.047	0.031	10.671	0.159	0.159	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.001	-0.002	13.355	0.042	0.042	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.926	-0.968	16.741	-0.303	-0.303	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.028	0.008	16.106	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.046	-0.016	19.825	0.061	0.061	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.036	0.030	23.169	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.025	0.014	20.804	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.038	-0.020	20.467	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.002	0.004	15.001	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.005	-0.008	17.784	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.068	0.027	11.161	-0.095	-0.095	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.802	-0.883	15.521	-0.316	-0.316	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.042	-0.025	15.026	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.039	0.026	16.358	0.073	0.073	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.883	0.926	18.209	0.175	0.175	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.880	-0.928	16.432	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.066	0.023	13.870	0.042	0.042	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.057	0.002	16.376	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.900	0.964	19.288	0.019	0.019	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.077	-0.041	15.307	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.006	0.006	13.687	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.069	-0.050	16.818	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.058	0.015	13.307	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.014	-0.008	17.902	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.945	-0.956	20.831	-0.168	-0.168	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.139	-0.043	17.982	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.925	0.944	22.383	0.232	0.232	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.038	0.020	24.373	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.076	-0.039	24.883	0.022	0.022	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.866	-0.920	22.628	-0.303	-0.303	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.008	-0.018	20.661	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.049	-0.013	14.747	0.026	0.026	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.008	-0.009	13.736	0.045	0.045	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.008	-0.007	11.652	-0.067	-0.067	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.766	-0.881	7.528	-2.804	-2.804	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.815	0.903	7.807	1.133	1.133	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.006	-0.010	2.834	-0.640	-0.171	0.073	-0.176	-0.366	0.000
88	A	88	ALA	0	0.009	0.022	2.663	1.229	2.241	0.216	-0.370	-0.858	-0.001
89	A	89	LYS	1	0.904	0.956	4.297	1.159	1.294	-0.001	-0.049	-0.085	0.000
90	A	90	PHE	0	-0.007	-0.019	6.517	0.191	0.191	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.043	-0.018	8.156	0.172	0.172	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.858	-0.919	7.544	-1.809	-1.809	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.973	-0.977	8.953	-0.323	-0.323	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.003	-0.033	6.529	-0.224	-0.224	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.001	-0.001	8.900	0.171	0.171	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.025	-0.010	9.643	0.079	0.079	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.041	-0.035	8.329	0.236	0.236	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.018	-0.020	2.268	1.212	-3.425	10.457	-1.874	-3.946	0.000
99	A	99	MET	0	-0.009	0.044	4.098	0.399	0.927	0.003	-0.109	-0.422	0.000
100	A	100	SER	0	0.007	-0.026	1.859	-2.896	-5.778	18.185	-9.598	-5.706	-0.010
101	A	101	GLY	0	0.008	0.008	2.734	6.586	-1.784	-0.058	9.459	-1.031	-0.008
102	A	102	HIS	0	-0.057	-0.026	5.562	0.232	0.232	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.001	0.006	7.242	0.141	0.141	0.000	0.000	0.000	0.000
104	A	104	MET	0	-0.007	-0.002	10.718	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.016	0.001	13.129	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.011	0.018	14.817	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.017	-0.012	17.581	0.047	0.047	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.842	-0.923	20.008	-0.098	-0.098	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.007	0.015	22.993	0.023	0.023	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.010	-0.009	24.830	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.922	0.932	27.424	0.025	0.025	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.016	0.007	26.932	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.021	0.001	29.245	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.013	-0.017	30.431	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.007	-0.002	31.930	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.874	-0.941	33.137	-0.085	-0.085	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.029	-0.010	31.518	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.033	-0.012	28.755	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.971	0.981	25.831	0.173	0.173	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.042	0.041	25.807	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.040	-0.017	22.822	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	TRP	0	0.003	0.027	24.067	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.016	-0.001	20.366	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.815	0.904	22.959	0.062	0.062	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.014	0.010	19.296	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.017	0.017	19.828	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.771	-0.914	18.598	0.205	0.205	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.047	-0.010	19.803	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.034	-0.019	20.078	0.026	0.026	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.070	0.010	14.957	0.039	0.039	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.096	-0.023	17.116	0.021	0.021	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.892	0.955	17.516	-0.361	-0.361	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.045	-0.020	13.622	0.022	0.022	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.047	-0.011	14.774	0.029	0.029	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.031	0.012	17.076	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.036	-0.023	19.066	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.893	0.941	20.482	-0.058	-0.058	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.027	0.033	16.770	0.020	0.020	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.018	0.020	12.048	-0.081	-0.081	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.027	-0.029	12.660	0.072	0.072	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.050	0.026	10.780	-0.094	-0.094	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.039	-0.047	11.703	0.043	0.043	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.750	-0.847	13.694	-0.508	-0.508	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.048	0.016	9.615	-0.111	-0.111	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.076	-0.019	10.130	-0.161	-0.161	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.056	0.062	10.007	0.200	0.200	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.083	-0.047	11.975	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.041	0.020	15.230	0.053	0.053	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.055	-0.015	16.709	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.002	-0.005	19.341	0.014	0.014	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.890	-0.968	22.903	0.064	0.064	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.032	0.006	20.906	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.081	-0.039	24.153	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.066	0.012	24.248	0.009	0.009	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.006	0.001	24.639	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.960	0.971	23.392	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.062	0.051	18.004	0.024	0.024	0.000	0.000	0.000	0.000
158	A	158	CYS	0	-0.015	-0.005	22.773	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.027	0.013	18.812	0.019	0.019	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.006	-0.007	22.154	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.030	-0.023	20.627	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.028	0.025	20.135	0.018	0.018	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.068	0.000	23.084	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.734	-0.860	20.412	-0.371	-0.371	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.015	-0.003	18.245	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.103	-0.048	20.150	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.963	-0.968	22.824	-0.275	-0.275	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.870	0.939	17.850	0.502	0.502	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.034	-0.002	16.261	-0.051	-0.051	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.010	-0.012	18.367	0.072	0.072	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.027	0.009	18.438	0.056	0.056	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.015	-0.012	20.595	0.042	0.042	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.894	0.942	23.490	0.332	0.332	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.848	0.935	18.941	0.393	0.393	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.950	0.977	24.607	0.167	0.167	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.030	0.007	26.574	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.024	-0.010	27.606	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.032	-0.004	23.404	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.958	0.972	20.650	0.170	0.170	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.078	-0.035	17.417	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.024	-0.011	13.301	0.155	0.155	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.041	-0.033	13.525	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.771	-0.901	5.972	0.236	0.236	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.000	0.001	10.277	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.761	-0.882	8.466	1.454	1.454	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.044	0.024	4.559	-0.195	-0.087	-0.001	-0.008	-0.099	0.000
187	A	187	GLN	0	-0.013	-0.005	7.074	-0.330	-0.330	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.013	-0.018	9.336	-0.256	-0.256	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.012	-0.003	9.755	-0.039	-0.039	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.013	0.004	9.827	-0.110	-0.110	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.009	0.013	11.711	-0.147	-0.147	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.002	-0.006	14.660	-0.098	-0.098	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.817	-0.914	13.753	0.639	0.639	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.117	-0.084	14.839	-0.051	-0.051	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.015	-0.014	17.273	-0.062	-0.062	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.883	-0.932	19.621	0.355	0.355	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.966	0.985	14.051	-0.777	-0.777	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.016	0.006	21.234	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.014	-0.030	23.364	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.022	0.025	24.445	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.026	-0.016	25.049	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.864	0.913	26.764	-0.326	-0.326	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.938	-0.959	28.981	0.196	0.196	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.014	-0.005	28.696	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.096	-0.027	31.225	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.039	-0.010	32.929	-0.013	-0.013	0.000	0.000	0.000	0.000

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