FMO DATABASE

FMODB ID: V5N81

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	OptHSide
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	-2628056.938115
FMO2-HF: Nuclear repulsion	2544438.009877
FMO2-HF: Total energy	-83618.928239
FMO2-MP2: Total energy	-83863.87676

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.
-231.483	-225.411	33.058	-17.154	-21.972	-0.199

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 : 0.790 / q_NPA : 0.883

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	0.003	-0.009	3.468	-5.127	-3.176	0.008	-0.975	-0.984	0.003
4	A	6	VAL	0	0.004	0.015	5.210	2.606	2.606	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.031	-0.018	7.039	0.618	0.618	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.010	-0.003	10.739	0.242	0.242	0.000	0.000	0.000	0.000
7	A	9	PRO	0	-0.004	-0.010	12.590	0.533	0.533	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.001	-0.001	16.333	0.046	0.046	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.031	0.006	18.234	0.698	0.698	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.028	-0.007	21.041	0.684	0.684	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.058	-0.034	22.236	0.501	0.501	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.048	-0.002	23.420	0.268	0.268	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.767	-0.851	25.263	-9.353	-9.353	0.000	0.000	0.000	0.000
14	A	16	PHE	0	-0.017	-0.030	24.585	-0.070	-0.070	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.114	-0.066	29.359	0.199	0.199	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.786	0.869	28.801	10.106	10.106	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.046	0.023	24.456	-0.292	-0.292	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.013	-0.007	25.698	-0.450	-0.450	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.849	-0.918	26.074	-9.828	-9.828	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.795	-0.885	24.372	-11.489	-11.489	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.021	-0.014	20.718	-0.600	-0.600	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.893	0.944	21.194	12.083	12.083	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.026	0.029	22.283	-0.289	-0.289	0.000	0.000	0.000	0.000
24	A	26	VAL	0	-0.009	-0.021	18.542	-0.353	-0.353	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.860	-0.884	17.408	-16.351	-16.351	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.947	-0.990	17.543	-12.575	-12.575	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.060	-0.013	19.448	0.039	0.039	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.005	-0.001	15.390	-0.141	-0.141	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.032	-0.004	13.479	-1.260	-1.260	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.800	-0.869	9.247	-24.163	-24.163	0.000	0.000	0.000	0.000
31	A	33	TRP	0	-0.025	-0.028	5.574	-0.158	-0.158	0.000	0.000	0.000	0.000
32	A	34	ILE	0	0.014	0.004	12.343	0.977	0.977	0.000	0.000	0.000	0.000
33	A	35	HIS	1	0.820	0.900	12.996	19.086	19.086	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.003	-0.012	15.322	1.213	1.213	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.787	-0.877	18.009	-16.848	-16.848	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.010	0.021	19.866	0.809	0.809	0.000	0.000	0.000	0.000
37	A	39	MET	0	-0.022	0.001	22.424	-0.099	-0.099	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.673	-0.839	25.133	-11.091	-11.091	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.023	-0.006	28.184	0.435	0.435	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.787	0.888	29.161	9.902	9.902	0.000	0.000	0.000	0.000
41	A	43	PHE	0	-0.016	-0.009	22.192	0.040	0.040	0.000	0.000	0.000	0.000
42	A	44	VAL	0	0.001	-0.005	24.157	-0.163	-0.163	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.022	-0.006	27.375	0.155	0.155	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.002	-0.020	26.877	0.546	0.546	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.007	0.008	28.346	-0.261	-0.261	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.027	-0.023	23.945	0.226	0.226	0.000	0.000	0.000	0.000
47	A	49	ILE	0	0.001	0.004	22.613	0.393	0.393	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.051	0.016	24.871	-0.374	-0.374	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.025	-0.006	23.770	-0.151	-0.151	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.020	0.015	24.847	-0.189	-0.189	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.029	0.018	23.772	0.126	0.126	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.028	-0.017	19.677	-0.254	-0.254	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.922	-0.961	22.371	-11.516	-11.516	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.019	-0.005	24.787	0.092	0.092	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.005	-0.019	19.892	0.078	0.078	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.774	0.896	15.814	16.469	16.469	0.000	0.000	0.000	0.000
57	A	59	PRO	0	-0.020	-0.009	21.441	-0.357	-0.357	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.050	-0.010	23.294	0.256	0.256	0.000	0.000	0.000	0.000
59	A	61	THR	0	0.004	-0.027	18.152	-0.309	-0.309	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.926	0.966	17.203	13.905	13.905	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.810	0.914	13.386	16.684	16.684	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.010	0.001	9.554	0.287	0.287	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.020	0.021	12.701	0.385	0.385	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.804	-0.875	11.338	-24.952	-24.952	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.005	-0.003	13.223	1.126	1.126	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.035	0.012	15.339	-0.513	-0.513	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.012	0.006	16.682	1.032	1.032	0.000	0.000	0.000	0.000
68	A	70	MET	0	-0.073	-0.034	19.518	-0.278	-0.278	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.012	-0.010	21.569	0.622	0.622	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.001	-0.013	23.502	-0.384	-0.384	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.850	-0.891	25.579	-10.510	-10.510	0.000	0.000	0.000	0.000
72	A	74	PRO	0	0.053	0.026	20.487	0.051	0.051	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.867	-0.940	22.153	-13.215	-13.215	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.780	0.876	23.090	10.437	10.437	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.024	0.000	23.776	0.338	0.338	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.016	0.005	18.526	-0.271	-0.271	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.831	-0.920	20.465	-12.453	-12.453	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.895	-0.946	22.626	-11.548	-11.548	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.017	-0.007	19.348	0.032	0.032	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.019	0.008	18.324	-0.418	-0.418	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.786	0.887	19.318	11.846	11.846	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.030	-0.004	21.962	0.203	0.203	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.017	0.003	19.179	0.195	0.195	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.015	0.002	16.166	-0.694	-0.694	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.839	-0.921	11.892	-19.716	-19.716	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.027	-0.012	7.923	-1.754	-1.754	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.009	0.018	11.584	1.688	1.688	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.020	-0.002	12.125	-0.597	-0.597	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.033	0.015	13.923	1.415	1.415	0.000	0.000	0.000	0.000
90	A	92	HIS	1	0.789	0.871	15.964	15.014	15.014	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.055	0.033	16.184	0.279	0.279	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.734	-0.812	19.010	-14.840	-14.840	0.000	0.000	0.000	0.000
93	A	95	HIS	0	0.090	0.027	22.465	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.051	-0.027	25.275	-0.076	-0.076	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.031	-0.008	22.286	0.267	0.267	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.017	-0.033	20.125	0.288	0.288	0.000	0.000	0.000	0.000
97	A	99	PRO	0	0.015	0.012	21.946	-0.449	-0.449	0.000	0.000	0.000	0.000
98	A	100	HIS	0	-0.025	-0.008	23.130	-0.152	-0.152	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.063	0.028	16.053	-0.234	-0.234	0.000	0.000	0.000	0.000
100	A	102	HIS	0	0.057	0.025	16.665	-0.985	-0.985	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.869	0.936	18.064	13.031	13.031	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.055	0.020	18.147	0.047	0.047	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.014	0.011	12.623	-0.330	-0.330	0.000	0.000	0.000	0.000
104	A	106	CYS	0	-0.035	-0.031	15.035	-0.983	-0.983	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.021	0.020	16.993	-0.158	-0.158	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.014	-0.011	13.792	0.308	0.308	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.872	0.931	8.883	28.240	28.240	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.950	-0.956	14.754	-16.057	-16.057	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.070	-0.031	17.764	0.689	0.689	0.000	0.000	0.000	0.000
110	A	112	GLY	0	-0.011	0.003	15.160	0.235	0.235	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.814	0.922	12.918	17.572	17.572	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.805	0.892	6.789	31.611	31.611	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.063	0.024	10.076	1.777	1.777	0.000	0.000	0.000	0.000
114	A	116	GLY	0	-0.012	-0.019	9.457	-3.096	-3.096	0.000	0.000	0.000	0.000
115	A	117	ALA	0	0.027	0.020	10.887	2.254	2.254	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.030	-0.019	12.256	-1.421	-1.421	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.000	0.004	14.508	0.983	0.983	0.000	0.000	0.000	0.000
118	A	120	ASN	0	0.016	-0.013	17.153	-0.558	-0.558	0.000	0.000	0.000	0.000
119	A	121	PRO	0	0.033	0.012	19.948	-0.247	-0.247	0.000	0.000	0.000	0.000
120	A	122	SER	0	0.007	0.015	21.027	-0.130	-0.130	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.111	-0.073	19.652	0.540	0.540	0.000	0.000	0.000	0.000
122	A	124	PRO	0	0.039	0.034	19.655	-0.801	-0.801	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.044	-0.005	14.401	-0.280	-0.280	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.820	-0.904	17.188	-15.279	-15.279	0.000	0.000	0.000	0.000
125	A	127	PHE	0	-0.051	-0.034	18.642	0.131	0.131	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.036	-0.029	12.363	-0.356	-0.356	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.910	-0.940	14.850	-16.740	-16.740	0.000	0.000	0.000	0.000
128	A	130	TYR	0	-0.086	-0.058	16.887	-0.275	-0.275	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.023	-0.011	13.931	0.143	0.143	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.053	0.038	9.599	-1.277	-1.277	0.000	0.000	0.000	0.000
131	A	133	PRO	0	0.001	-0.005	9.658	-2.778	-2.778	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.055	-0.032	10.393	-0.919	-0.919	0.000	0.000	0.000	0.000
133	A	135	CYS	0	-0.056	-0.011	8.913	1.942	1.942	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.775	-0.866	5.819	-38.591	-38.591	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.043	-0.019	4.454	-9.813	-9.631	-0.001	-0.011	-0.169	0.000
136	A	138	ILE	0	0.019	0.012	6.658	4.065	4.065	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.023	-0.001	9.165	-1.505	-1.505	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.022	-0.016	11.787	1.747	1.747	0.000	0.000	0.000	0.000
139	A	141	MET	0	-0.007	0.022	14.004	-0.188	-0.188	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.008	-0.032	16.899	0.061	0.061	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.056	0.007	18.632	0.591	0.591	0.000	0.000	0.000	0.000
142	A	144	ASN	0	-0.031	0.021	21.121	-0.750	-0.750	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.035	0.014	22.967	0.321	0.321	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.061	-0.035	19.491	-0.078	-0.078	0.000	0.000	0.000	0.000
145	A	147	PHE	0	-0.007	-0.019	20.156	-0.139	-0.139	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.026	0.012	22.885	0.375	0.375	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.041	0.014	26.528	0.339	0.339	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.044	-0.025	24.593	-0.209	-0.209	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.020	-0.009	24.073	-0.143	-0.143	0.000	0.000	0.000	0.000
150	A	152	PHE	0	0.004	-0.008	16.878	0.041	0.041	0.000	0.000	0.000	0.000
151	A	153	ILE	0	-0.011	0.013	21.369	0.529	0.529	0.000	0.000	0.000	0.000
152	A	154	PRO	0	0.010	-0.008	21.031	-0.745	-0.745	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.864	-0.943	21.550	-12.828	-12.828	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.043	-0.018	17.080	-0.355	-0.355	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.012	-0.001	16.644	-1.111	-1.111	0.000	0.000	0.000	0.000
156	A	158	PRO	0	-0.003	-0.015	16.590	-1.008	-1.008	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.845	0.925	16.130	16.166	16.166	0.000	0.000	0.000	0.000
158	A	160	ILE	0	0.016	0.011	11.244	-0.986	-0.986	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.890	0.954	12.228	17.736	17.736	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.014	-0.002	13.809	-0.730	-0.730	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.040	0.019	9.777	-0.156	-0.156	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.806	0.903	4.136	45.627	45.729	-0.001	-0.003	-0.098	0.000
163	A	165	GLN	0	-0.013	-0.010	10.314	-1.672	-1.672	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.040	-0.012	12.973	0.094	0.094	0.000	0.000	0.000	0.000
165	A	167	CYS	0	-0.067	-0.035	7.802	-0.528	-0.528	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.820	-0.912	9.018	-34.157	-34.157	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.865	-0.920	10.770	-18.639	-18.639	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.800	0.899	11.294	22.758	22.758	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.010	0.013	9.917	0.257	0.257	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.065	-0.033	6.635	-2.166	-2.166	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.782	-0.890	1.712	-121.406	-122.267	15.606	-8.575	-6.170	-0.099
172	A	174	PRO	0	-0.008	0.013	1.913	-44.585	-47.047	11.951	-4.817	-4.671	-0.066
173	A	175	TRP	0	0.000	-0.017	2.728	-16.741	-11.012	4.977	-2.323	-8.381	-0.036
174	A	176	ILE	0	0.011	0.009	3.748	7.459	7.587	0.013	0.018	-0.160	0.000
175	A	177	GLH	0	-0.021	-0.054	6.791	1.053	1.053	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.015	-0.010	8.735	1.460	1.460	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.845	-0.931	12.283	-17.428	-17.428	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.113	0.038	15.313	0.572	0.572	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.025	0.019	18.785	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.056	-0.006	14.149	0.385	0.385	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.951	0.960	17.979	12.773	12.773	0.000	0.000	0.000	0.000
182	A	184	PRO	0	0.070	0.044	17.832	-0.406	-0.406	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.013	0.007	18.836	-0.309	-0.309	0.000	0.000	0.000	0.000
184	A	186	ASN	0	-0.015	-0.017	19.491	0.040	0.040	0.000	0.000	0.000	0.000
185	A	187	THR	0	0.069	0.029	13.043	-0.421	-0.421	0.000	0.000	0.000	0.000
186	A	188	TRP	0	0.029	0.014	14.315	-1.064	-1.064	0.000	0.000	0.000	0.000
187	A	189	GLN	0	-0.039	-0.011	15.187	-0.494	-0.494	0.000	0.000	0.000	0.000
188	A	190	VAL	0	0.043	0.006	12.423	-0.266	-0.266	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.013	0.012	9.273	-1.416	-1.416	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.814	-0.866	10.892	-16.914	-16.914	0.000	0.000	0.000	0.000
191	A	193	ALA	0	-0.073	-0.043	13.176	-0.179	-0.179	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.052	0.022	9.247	0.025	0.025	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.027	0.002	7.797	-3.635	-3.635	0.000	0.000	0.000	0.000
194	A	196	ASN	0	0.015	-0.012	2.673	2.240	3.488	0.506	-0.466	-1.287	-0.001
195	A	197	ALA	0	0.029	0.030	5.076	-1.280	-1.225	-0.001	-0.002	-0.052	0.000
196	A	198	ILE	0	-0.035	-0.020	7.251	1.664	1.664	0.000	0.000	0.000	0.000
197	A	199	VAL	0	0.030	0.038	10.834	0.355	0.355	0.000	0.000	0.000	0.000
198	A	200	ALA	0	-0.011	-0.012	13.755	0.742	0.742	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.076	0.036	16.869	-0.057	-0.057	0.000	0.000	0.000	0.000
200	A	202	SER	0	0.021	0.009	20.245	-0.060	-0.060	0.000	0.000	0.000	0.000
201	A	203	ALA	0	-0.057	-0.025	19.703	0.321	0.321	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.009	-0.003	17.331	0.058	0.058	0.000	0.000	0.000	0.000
203	A	205	PHE	0	0.057	0.009	19.757	0.309	0.309	0.000	0.000	0.000	0.000
204	A	206	ASN	0	-0.047	-0.018	23.529	0.361	0.361	0.000	0.000	0.000	0.000
205	A	207	ALA	0	-0.047	-0.002	23.416	0.401	0.401	0.000	0.000	0.000	0.000
206	A	208	PRO	0	0.011	-0.002	25.386	0.075	0.075	0.000	0.000	0.000	0.000
207	A	209	ASN	0	0.014	-0.014	23.934	-0.137	-0.137	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.014	-0.014	20.871	-0.453	-0.453	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.064	0.033	19.226	-0.604	-0.604	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.926	-0.949	18.844	-11.685	-11.685	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.005	0.012	19.722	-0.363	-0.363	0.000	0.000	0.000	0.000
212	A	214	ILE	0	0.006	-0.010	14.208	-0.693	-0.693	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.001	0.007	14.762	-1.040	-1.040	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.000	-0.010	15.638	-0.412	-0.412	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.056	-0.035	12.986	-0.109	-0.109	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.814	0.889	8.801	21.848	21.848	0.000	0.000	0.000	0.000
217	A	219	ASN	0	-0.033	-0.016	11.584	-1.906	-1.906	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.027	-0.007	14.262	0.920	0.920	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.935	0.953	15.123	15.248	15.248	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.822	0.879	17.789	14.921	14.921	0.000	0.000	0.000	0.000

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