FMO DATABASE

FMODB ID: 6N61Z

Calculation Name: 3QKS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QKS

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U1N9

Base Structure: X-ray

Registration Date: 2023-06-21

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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2086520.421666
FMO2-HF: Nuclear repulsion	2007144.251261
FMO2-HF: Total energy	-79376.170405
FMO2-MP2: Total energy	-79612.035533

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.
-17.636	-10.661	17.893	-7.143	-17.726	-0.032

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 : -0.015 / q_NPA : 0.004

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	LEU	0	0.015	-0.003	2.547	-0.973	1.500	0.591	-1.053	-2.012	0.003
4	A	4	GLU	-1	-0.826	-0.890	4.918	-1.675	-1.588	-0.001	-0.009	-0.077	0.000
5	A	5	ARG	1	0.835	0.880	8.092	1.052	1.052	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.000	0.019	8.381	-0.113	-0.113	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.023	-0.023	10.118	0.098	0.098	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.013	-0.005	12.622	0.013	0.013	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.809	0.887	15.127	0.314	0.314	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.010	0.007	18.764	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.005	0.015	15.347	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.782	0.836	16.794	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.078	0.042	19.855	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.033	0.010	16.406	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.047	0.019	19.894	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.819	-0.913	19.612	-0.291	-0.291	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.009	0.008	15.687	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	-0.010	14.693	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.011	-0.006	12.375	0.039	0.039	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.770	-0.839	11.709	-0.937	-0.937	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.008	-0.006	8.133	0.110	0.110	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.878	0.928	10.799	0.920	0.920	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.817	-0.903	8.938	-1.951	-1.951	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.028	0.022	10.456	0.294	0.294	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.001	-0.004	11.558	-0.162	-0.162	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.033	-0.028	10.637	0.157	0.157	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.036	0.017	13.284	0.051	0.051	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.019	-0.003	12.556	0.036	0.036	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.013	0.005	15.864	0.060	0.060	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.061	0.023	19.579	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.049	0.038	21.758	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.034	0.021	22.449	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.021	0.014	22.996	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.074	-0.063	21.551	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.087	0.052	19.222	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.894	0.941	16.015	0.187	0.187	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.026	0.005	14.717	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.004	-0.008	14.863	0.023	0.023	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.009	0.016	11.670	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.039	0.015	10.148	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.763	-0.854	9.882	0.068	0.068	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.001	0.000	11.155	0.043	0.043	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.017	0.011	5.654	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.013	0.012	6.578	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.010	-0.010	7.744	0.100	0.100	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.007	-0.005	8.699	0.055	0.055	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.002	0.011	2.509	-0.594	-0.440	1.604	-0.251	-1.507	-0.002
48	A	48	TYR	0	-0.009	-0.032	4.507	0.003	0.229	-0.001	-0.016	-0.209	0.000
49	A	49	TRP	0	-0.024	0.024	8.496	0.047	0.047	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.042	-0.034	11.947	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.008	0.007	10.802	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.843	0.924	13.776	-0.326	-0.326	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.075	0.049	9.656	0.082	0.082	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.884	0.921	13.436	-0.132	-0.132	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.805	-0.899	16.355	0.159	0.159	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.060	-0.008	14.190	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.894	0.938	17.946	-0.101	-0.101	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.857	0.900	17.787	-0.145	-0.145	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.814	-0.896	19.434	0.056	0.056	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.794	-0.866	18.845	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.006	-0.010	13.947	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.039	-0.047	19.285	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.867	0.927	21.949	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.009	0.028	23.451	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.029	0.019	24.143	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.023	0.007	26.400	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.900	0.934	24.161	0.139	0.139	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.777	-0.882	21.463	-0.090	-0.090	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.048	0.006	16.996	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.085	-0.062	15.695	0.034	0.034	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.004	-0.002	10.567	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.772	-0.826	11.543	-0.476	-0.476	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.005	0.014	5.824	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.001	-0.008	7.799	0.115	0.115	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.013	-0.001	2.627	-2.608	-1.160	2.003	-0.724	-2.728	-0.008
76	A	76	GLU	-1	-0.838	-0.910	4.329	-1.444	-1.124	-0.001	-0.069	-0.250	0.000
77	A	77	LYS	1	0.844	0.896	2.405	-11.754	-8.601	3.482	-2.912	-3.723	-0.023
78	A	78	ASP	-1	-0.808	-0.889	3.526	2.864	3.078	0.025	-0.002	-0.236	0.000
79	A	79	GLY	0	0.027	0.022	6.640	-0.224	-0.224	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.058	-0.017	7.214	-0.125	-0.125	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.808	0.884	6.944	1.376	1.376	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.027	-0.004	5.730	0.407	0.407	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.832	0.883	7.405	0.182	0.182	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.017	-0.003	5.750	0.216	0.216	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.036	-0.026	9.084	-0.087	-0.087	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.760	0.869	8.852	0.038	0.038	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.890	0.932	14.332	0.104	0.104	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.030	-0.012	14.562	0.028	0.028	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.037	0.018	20.048	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.802	0.889	21.796	0.073	0.073	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.035	0.012	26.456	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.004	-0.006	30.245	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.013	0.011	29.816	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.033	0.006	24.478	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.020	0.007	24.116	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.781	-0.875	18.209	0.077	0.077	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.005	0.009	18.638	0.010	0.010	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.002	-0.011	14.177	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.005	-0.006	13.957	0.036	0.036	0.000	0.000	0.000	0.000
100	A	100	MET	0	0.001	0.018	6.637	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.850	0.911	10.426	0.227	0.227	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.987	0.990	10.004	-0.369	-0.369	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.017	0.002	11.879	0.016	0.016	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.021	-0.019	13.995	0.054	0.054	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.051	0.028	17.147	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.005	0.003	17.815	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.807	-0.885	18.919	-0.123	-0.123	0.000	0.000	0.000	0.000
108	A	108	TRP	0	0.016	0.009	10.167	0.013	0.013	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.848	0.916	15.710	0.115	0.115	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.017	-0.003	14.642	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.046	-0.010	10.739	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.025	-0.008	13.239	0.065	0.065	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.804	-0.870	15.813	0.133	0.133	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.031	-0.014	16.463	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.008	-0.040	16.788	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.046	0.005	14.730	0.018	0.018	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.965	0.991	14.662	-0.203	-0.203	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.016	0.008	15.673	0.072	0.072	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.013	0.014	10.399	0.066	0.066	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.036	0.022	11.048	0.101	0.101	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.045	-0.022	11.798	0.151	0.151	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.010	-0.006	9.063	0.064	0.064	0.000	0.000	0.000	0.000
123	A	123	MET	0	0.038	0.007	3.966	0.019	0.158	-0.001	-0.017	-0.122	0.000
124	A	124	GLU	-1	-0.844	-0.911	8.298	2.025	2.025	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.868	0.927	10.609	-0.762	-0.762	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.038	0.007	5.366	0.033	0.033	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.016	-0.026	2.604	0.635	-1.076	6.655	-1.089	-3.855	-0.001
128	A	128	PRO	0	0.031	0.047	6.069	-0.427	-0.401	-0.001	-0.005	-0.019	0.000
129	A	129	TYR	0	0.023	-0.030	8.160	0.324	0.324	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.005	0.005	9.125	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.018	0.016	6.752	-0.121	-0.121	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.038	0.002	2.755	-2.212	-2.345	3.487	-0.860	-2.494	-0.001
133	A	133	LEU	0	-0.041	-0.048	6.815	-0.518	-0.518	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.045	-0.009	10.016	-0.296	-0.296	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.008	0.006	9.238	-0.163	-0.163	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.060	-0.008	3.290	-0.419	0.160	0.051	-0.136	-0.494	0.000
137	A	137	TYR	0	-0.064	-0.045	7.496	-0.488	-0.488	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.045	0.032	9.959	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.809	0.885	13.217	-0.435	-0.435	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.001	-0.012	15.596	-0.044	-0.044	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.010	0.007	18.765	0.027	0.027	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.011	-0.003	15.860	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.025	0.002	17.167	0.012	0.012	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.874	-0.940	20.702	0.018	0.018	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.045	0.018	23.178	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.050	-0.027	19.760	0.010	0.010	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.046	-0.030	24.199	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.978	-0.965	27.154	0.083	0.083	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.004	-0.037	28.913	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.794	-0.881	28.878	0.111	0.111	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.862	-0.907	29.126	0.119	0.119	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.019	0.008	27.108	0.020	0.020	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.813	0.879	24.646	-0.089	-0.089	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.793	-0.855	24.274	0.249	0.249	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.916	0.958	22.168	-0.201	-0.201	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.026	-0.016	19.504	0.038	0.038	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.008	0.003	20.033	0.053	0.053	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.783	0.848	20.564	-0.191	-0.191	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.835	-0.889	17.980	0.345	0.345	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.008	-0.001	14.906	0.069	0.069	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.064	-0.028	16.000	0.118	0.118	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.069	-0.025	16.363	0.014	0.014	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.001	0.004	17.043	-0.051	-0.051	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.756	-0.880	18.413	0.553	0.553	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.921	0.972	20.232	-0.487	-0.487	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.001	-0.019	22.376	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.886	-0.937	23.093	0.353	0.353	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.000	-0.013	21.912	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.052	-0.027	24.496	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.017	0.008	27.782	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.923	0.954	26.388	-0.283	-0.283	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.940	0.958	24.241	-0.395	-0.395	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.029	0.018	29.850	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.036	0.025	32.622	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.813	-0.877	30.617	0.200	0.200	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.001	0.018	33.900	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	177	LYS	1	1.002	0.999	35.692	-0.163	-0.163	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.845	0.900	34.246	-0.191	-0.191	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.025	-0.020	36.364	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.007	-0.004	39.059	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.016	-0.004	41.685	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.024	0.018	40.437	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.961	0.997	40.189	-0.143	-0.143	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.001	-0.005	44.865	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.830	0.911	44.588	-0.116	-0.116	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.861	-0.928	46.683	0.093	0.093	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.016	-0.014	45.703	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.930	0.978	50.634	-0.094	-0.094	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.815	-0.875	51.981	0.075	0.075	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.002	0.000	50.255	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.015	-0.008	54.298	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.030	0.021	56.658	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.771	0.854	54.265	-0.075	-0.075	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.065	-0.040	57.866	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.909	-0.933	60.547	0.063	0.063	0.000	0.000	0.000	0.000
196	A	196	GLY	0	-0.032	-0.002	63.130	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.026	-0.018	66.939	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	HIS	0	-0.046	-0.034	63.994	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	HIS	0	-0.003	0.004	67.798	0.000	0.000	0.000	0.000	0.000	0.000

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