FMO DATABASE

FMODB ID: 17Y2Z

Calculation Name: 1TQJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TQJ

Chain ID: A

ChEMBL ID:

UniProt ID: P74061

Base Structure: X-ray

Registration Date: 2023-06-22

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2635283.220626
FMO2-HF: Nuclear repulsion	2551663.945422
FMO2-HF: Total energy	-83619.275204
FMO2-MP2: Total energy	-83864.232973

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-226.58	-223.688	39.607	-18.999	-23.5	-0.204

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.816 / q_NPA : 0.898

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	5	ILE	0	0.010	0.003	3.483	-4.888	-2.438	0.014	-1.256	-1.207	0.005
4	A	6	VAL	0	0.011	0.020	4.891	3.032	3.032	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.051	-0.029	6.768	0.772	0.772	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.009	0.004	10.510	0.436	0.436	0.000	0.000	0.000	0.000
7	A	9	PRO	0	0.011	-0.006	12.374	0.417	0.417	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.031	-0.033	16.117	0.107	0.107	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.024	0.003	18.150	0.689	0.689	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.020	-0.009	20.872	0.660	0.660	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.061	-0.029	22.061	0.512	0.512	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.001	0.018	23.329	0.252	0.252	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.768	-0.849	25.153	-9.336	-9.336	0.000	0.000	0.000	0.000
14	A	16	PHE	0	-0.003	-0.020	24.594	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.110	-0.065	29.278	0.188	0.188	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.786	0.862	28.831	10.147	10.147	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.012	0.015	24.318	-0.283	-0.283	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.021	-0.004	25.585	-0.464	-0.464	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.852	-0.919	25.838	-9.917	-9.917	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.806	-0.875	24.362	-11.546	-11.546	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.004	-0.006	20.702	-0.594	-0.594	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.817	0.894	20.860	12.421	12.421	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.004	0.018	21.999	-0.275	-0.275	0.000	0.000	0.000	0.000
24	A	26	VAL	0	0.001	-0.015	17.975	-0.337	-0.337	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.838	-0.881	17.345	-16.139	-16.139	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.886	-0.950	17.331	-12.894	-12.894	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.040	-0.002	19.423	0.094	0.094	0.000	0.000	0.000	0.000
28	A	30	GLY	0	-0.006	-0.001	15.419	-0.197	-0.197	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.010	-0.002	13.305	-1.167	-1.167	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.814	-0.873	8.771	-24.903	-24.903	0.000	0.000	0.000	0.000
31	A	33	TRP	0	-0.020	-0.029	5.721	0.089	0.089	0.000	0.000	0.000	0.000
32	A	34	ILE	0	0.023	0.013	12.413	0.926	0.926	0.000	0.000	0.000	0.000
33	A	35	HIS	1	0.815	0.900	12.998	19.181	19.181	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.004	-0.015	15.243	1.204	1.204	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.768	-0.859	18.199	-16.332	-16.332	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.011	0.029	19.905	0.834	0.834	0.000	0.000	0.000	0.000
37	A	39	MET	0	-0.006	0.008	22.249	-0.063	-0.063	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.691	-0.847	25.170	-11.046	-11.046	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.004	0.010	28.270	0.421	0.421	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.763	0.872	29.190	9.834	9.834	0.000	0.000	0.000	0.000
41	A	43	PHE	0	-0.026	-0.012	22.215	0.064	0.064	0.000	0.000	0.000	0.000
42	A	44	VAL	0	0.008	0.002	24.313	-0.140	-0.140	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.033	-0.010	27.472	0.196	0.196	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.014	-0.033	26.582	0.520	0.520	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.003	0.008	28.472	-0.216	-0.216	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.036	-0.030	24.049	0.160	0.160	0.000	0.000	0.000	0.000
47	A	49	ILE	0	0.011	0.009	22.281	0.360	0.360	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.053	0.025	25.146	-0.270	-0.270	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.015	-0.006	23.692	-0.116	-0.116	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.037	0.014	24.617	-0.245	-0.245	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.003	-0.001	23.851	0.179	0.179	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.033	-0.013	19.455	-0.299	-0.299	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.911	-0.958	22.224	-11.503	-11.503	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.015	-0.011	24.707	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.016	-0.017	20.043	0.120	0.120	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.763	0.883	15.967	16.249	16.249	0.000	0.000	0.000	0.000
57	A	59	PRO	0	-0.019	-0.013	21.579	-0.317	-0.317	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.044	0.002	23.418	0.101	0.101	0.000	0.000	0.000	0.000
59	A	61	THR	0	0.004	-0.019	18.013	-0.341	-0.341	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.930	0.965	17.452	13.686	13.686	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.814	0.919	13.267	16.714	16.714	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.005	0.006	9.623	0.230	0.230	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.018	0.006	12.845	0.329	0.329	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.781	-0.856	11.435	-24.720	-24.720	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.020	0.011	13.178	0.999	0.999	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.019	-0.004	15.196	-0.911	-0.911	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.015	0.006	16.946	1.010	1.010	0.000	0.000	0.000	0.000
68	A	70	MET	0	-0.061	-0.019	19.572	-0.252	-0.252	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.024	-0.017	21.306	0.639	0.639	0.000	0.000	0.000	0.000
70	A	72	VAL	0	0.002	-0.014	23.442	-0.362	-0.362	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.828	-0.883	25.618	-10.523	-10.523	0.000	0.000	0.000	0.000
72	A	74	PRO	0	0.052	0.033	20.535	0.079	0.079	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.844	-0.934	22.187	-13.466	-13.466	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.772	0.876	23.061	10.374	10.374	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.013	0.002	23.998	0.362	0.362	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.027	-0.005	18.711	-0.247	-0.247	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.830	-0.916	20.336	-12.322	-12.322	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.870	-0.936	22.627	-11.447	-11.447	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.012	-0.008	19.371	0.059	0.059	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.013	0.011	18.596	-0.412	-0.412	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.788	0.887	19.563	11.707	11.707	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.025	-0.003	22.094	0.175	0.175	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.022	0.004	19.381	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.015	-0.004	16.261	-0.665	-0.665	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.860	-0.923	11.989	-19.507	-19.507	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.031	-0.016	7.825	-1.618	-1.618	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.007	0.015	11.594	1.699	1.699	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.017	-0.001	12.224	-0.604	-0.604	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.015	0.001	13.987	1.403	1.403	0.000	0.000	0.000	0.000
90	A	92	HIS	1	0.810	0.892	16.096	15.078	15.078	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.025	0.014	15.868	0.436	0.436	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.723	-0.811	18.764	-14.734	-14.734	0.000	0.000	0.000	0.000
93	A	95	HIS	0	0.068	0.016	22.268	0.061	0.061	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.031	-0.011	25.162	0.060	0.060	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.028	-0.012	22.292	0.254	0.254	0.000	0.000	0.000	0.000
96	A	98	SER	0	0.015	-0.012	20.171	0.229	0.229	0.000	0.000	0.000	0.000
97	A	99	PRO	0	-0.001	0.002	21.942	-0.431	-0.431	0.000	0.000	0.000	0.000
98	A	100	HIS	0	-0.006	-0.004	23.358	-0.089	-0.089	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.036	0.017	16.132	-0.307	-0.307	0.000	0.000	0.000	0.000
100	A	102	HIS	0	0.053	0.028	16.821	-0.893	-0.893	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.872	0.934	18.105	12.840	12.840	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.022	0.004	18.523	0.050	0.050	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.003	-0.005	12.864	-0.318	-0.318	0.000	0.000	0.000	0.000
104	A	106	CYS	0	-0.029	-0.024	15.221	-0.930	-0.930	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.013	0.013	17.228	-0.180	-0.180	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.020	-0.011	13.744	0.334	0.334	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.855	0.928	9.037	27.389	27.389	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.945	-0.962	14.825	-15.445	-15.445	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.063	-0.024	17.951	0.592	0.592	0.000	0.000	0.000	0.000
110	A	112	GLY	0	-0.004	0.005	15.592	0.157	0.157	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.831	0.934	13.057	17.260	17.260	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.768	0.865	7.456	28.170	28.170	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.051	0.026	10.312	1.351	1.351	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.002	-0.008	9.794	-2.961	-2.961	0.000	0.000	0.000	0.000
115	A	117	ALA	0	0.034	0.024	10.813	2.250	2.250	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.022	-0.017	12.178	-1.323	-1.323	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.004	0.010	14.192	1.079	1.079	0.000	0.000	0.000	0.000
118	A	120	ASN	0	0.023	-0.007	16.884	-0.597	-0.597	0.000	0.000	0.000	0.000
119	A	121	PRO	0	0.021	0.007	19.563	-0.256	-0.256	0.000	0.000	0.000	0.000
120	A	122	SER	0	0.000	0.010	20.838	-0.099	-0.099	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.079	-0.054	19.436	0.538	0.538	0.000	0.000	0.000	0.000
122	A	124	PRO	0	0.024	0.030	19.210	-0.849	-0.849	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.042	-0.005	13.963	-0.208	-0.208	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.844	-0.919	16.895	-15.182	-15.182	0.000	0.000	0.000	0.000
125	A	127	PHE	0	-0.058	-0.040	18.165	0.178	0.178	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.012	-0.019	12.122	-0.437	-0.437	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.828	-0.887	14.696	-17.566	-17.566	0.000	0.000	0.000	0.000
128	A	130	TYR	0	-0.070	-0.051	16.332	-0.344	-0.344	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.021	-0.011	14.214	0.241	0.241	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.053	0.027	9.462	-1.253	-1.253	0.000	0.000	0.000	0.000
131	A	133	PRO	0	0.003	-0.001	9.792	-2.488	-2.488	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.051	-0.033	10.886	-0.521	-0.521	0.000	0.000	0.000	0.000
133	A	135	CYS	0	-0.051	-0.008	8.838	1.590	1.590	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.786	-0.870	6.474	-35.238	-35.238	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.052	-0.021	4.820	-9.304	-9.157	-0.001	-0.005	-0.141	0.000
136	A	138	ILE	0	0.015	0.007	6.721	3.719	3.719	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.020	-0.001	8.776	-1.820	-1.820	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.016	-0.004	11.522	1.814	1.814	0.000	0.000	0.000	0.000
139	A	141	MET	0	-0.015	0.008	14.015	-0.209	-0.209	0.000	0.000	0.000	0.000
140	A	142	SER	0	0.013	-0.018	16.646	0.120	0.120	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.057	0.011	18.250	0.645	0.645	0.000	0.000	0.000	0.000
142	A	144	ASN	0	-0.011	0.002	21.115	-0.713	-0.713	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.033	0.025	22.592	0.354	0.354	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.046	-0.010	19.553	-0.072	-0.072	0.000	0.000	0.000	0.000
145	A	147	PHE	0	-0.008	-0.030	20.282	-0.075	-0.075	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.012	0.014	23.036	0.423	0.423	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.054	0.016	26.415	0.332	0.332	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.040	-0.030	24.400	-0.265	-0.265	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.044	-0.017	23.842	-0.211	-0.211	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.007	-0.012	16.472	0.014	0.014	0.000	0.000	0.000	0.000
151	A	153	ILE	0	0.023	0.022	21.327	0.469	0.469	0.000	0.000	0.000	0.000
152	A	154	PRO	0	-0.006	-0.011	20.777	-0.757	-0.757	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.853	-0.939	20.841	-13.106	-13.106	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.033	-0.014	16.703	-0.404	-0.404	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.028	-0.004	16.144	-1.167	-1.167	0.000	0.000	0.000	0.000
156	A	158	PRO	0	0.000	-0.012	16.254	-0.956	-0.956	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.839	0.920	15.912	15.934	15.934	0.000	0.000	0.000	0.000
158	A	160	ILE	0	0.025	0.010	10.944	-0.936	-0.936	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.853	0.934	12.019	17.895	17.895	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.004	0.004	13.544	-0.816	-0.816	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.023	0.010	9.432	-0.099	-0.099	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.794	0.884	4.044	45.655	45.769	-0.001	-0.006	-0.108	0.000
163	A	165	GLN	0	-0.032	-0.021	10.050	-1.594	-1.594	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.035	-0.014	12.931	0.075	0.075	0.000	0.000	0.000	0.000
165	A	167	CYS	0	-0.079	-0.036	7.642	-0.464	-0.464	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.798	-0.900	8.585	-34.261	-34.261	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.858	-0.916	10.373	-18.138	-18.138	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.738	0.864	11.547	22.137	22.137	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.015	0.009	10.293	0.213	0.213	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.064	-0.031	6.753	-2.136	-2.136	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.752	-0.858	1.655	-115.437	-119.536	19.351	-9.163	-6.089	-0.097
172	A	174	PRO	0	0.010	0.023	1.802	-40.991	-43.429	11.332	-4.741	-4.154	-0.060
173	A	175	TRP	0	-0.011	-0.026	2.532	-23.128	-17.566	7.131	-3.279	-9.414	-0.048
174	A	176	ILE	0	-0.003	0.004	3.392	8.491	8.483	0.024	0.175	-0.190	0.000
175	A	177	GLH	0	-0.012	-0.046	6.436	1.261	1.261	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.009	-0.015	8.527	1.488	1.488	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.822	-0.917	12.056	-17.519	-17.519	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.119	0.045	15.115	0.658	0.658	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.011	0.005	18.656	-0.132	-0.132	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.064	-0.013	13.906	0.414	0.414	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.911	0.935	17.765	13.401	13.401	0.000	0.000	0.000	0.000
182	A	184	PRO	0	0.057	0.037	17.522	-0.344	-0.344	0.000	0.000	0.000	0.000
183	A	185	ASN	0	0.009	0.023	18.569	-0.280	-0.280	0.000	0.000	0.000	0.000
184	A	186	ASN	0	-0.004	-0.005	19.177	0.527	0.527	0.000	0.000	0.000	0.000
185	A	187	THR	0	0.057	0.021	12.681	-0.366	-0.366	0.000	0.000	0.000	0.000
186	A	188	TRP	0	0.014	0.006	13.969	-1.152	-1.152	0.000	0.000	0.000	0.000
187	A	189	GLN	0	-0.015	0.008	14.928	-0.555	-0.555	0.000	0.000	0.000	0.000
188	A	190	VAL	0	0.052	0.013	12.185	-0.190	-0.190	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.009	0.014	8.958	-1.580	-1.580	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.805	-0.867	10.626	-17.172	-17.172	0.000	0.000	0.000	0.000
191	A	193	ALA	0	-0.062	-0.024	13.300	0.120	0.120	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.042	0.018	9.254	0.233	0.233	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.022	-0.007	7.574	-3.586	-3.586	0.000	0.000	0.000	0.000
194	A	196	ASN	0	0.001	-0.006	2.467	1.951	3.005	1.758	-0.711	-2.102	-0.004
195	A	197	ALA	0	0.028	0.022	4.491	-1.624	-1.514	-0.001	-0.013	-0.095	0.000
196	A	198	ILE	0	-0.038	-0.019	6.862	1.822	1.822	0.000	0.000	0.000	0.000
197	A	199	VAL	0	0.024	0.031	10.549	0.450	0.450	0.000	0.000	0.000	0.000
198	A	200	ALA	0	-0.012	-0.012	13.570	0.587	0.587	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.074	0.032	16.671	-0.034	-0.034	0.000	0.000	0.000	0.000
200	A	202	SER	0	0.033	0.011	20.249	-0.160	-0.160	0.000	0.000	0.000	0.000
201	A	203	ALA	0	-0.068	-0.035	19.558	0.255	0.255	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.004	-0.004	17.182	-0.102	-0.102	0.000	0.000	0.000	0.000
203	A	205	PHE	0	0.049	0.016	19.601	0.325	0.325	0.000	0.000	0.000	0.000
204	A	206	ASN	0	-0.045	-0.022	23.398	0.441	0.441	0.000	0.000	0.000	0.000
205	A	207	ALA	0	-0.029	0.006	23.132	0.339	0.339	0.000	0.000	0.000	0.000
206	A	208	PRO	0	-0.009	-0.012	25.077	0.051	0.051	0.000	0.000	0.000	0.000
207	A	209	ASN	0	0.008	-0.021	23.500	-0.098	-0.098	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.018	-0.030	20.547	-0.415	-0.415	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.057	0.035	18.850	-0.676	-0.676	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.908	-0.939	18.455	-11.952	-11.952	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.009	0.010	19.294	-0.386	-0.386	0.000	0.000	0.000	0.000
212	A	214	ILE	0	0.013	-0.002	13.785	-0.719	-0.719	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.005	0.002	14.232	-1.144	-1.144	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.012	-0.005	15.089	-0.519	-0.519	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.063	-0.042	12.621	-0.091	-0.091	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.810	0.882	8.444	22.637	22.637	0.000	0.000	0.000	0.000
217	A	219	ASN	0	-0.018	-0.011	10.998	-2.117	-2.117	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.041	-0.010	13.681	0.857	0.857	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.924	0.944	14.797	15.873	15.873	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.837	0.890	17.475	15.199	15.199	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)