FMO DATABASE

FMODB ID: JQYG9

Calculation Name: 1TY0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TY0

Chain ID: A

ChEMBL ID:

UniProt ID: Q7BAE3

Base Structure: X-ray

Registration Date: 2023-09-23

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2663439.310262
FMO2-HF: Nuclear repulsion	2577774.746855
FMO2-HF: Total energy	-85664.563407
FMO2-MP2: Total energy	-85919.273702

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:LYS)

Summations of interaction energy for fragment #1(A:1: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.
-147.822	-155.256	34.22	-15.943	-10.844	-0.172

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.871

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	ASP	-1	-0.851	-0.913	3.866	-37.771	-35.433	-0.021	-1.203	-1.114	-0.001
4	A	4	SER	0	-0.086	-0.047	6.307	3.045	3.045	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.801	-0.870	1.746	-153.647	-163.419	34.241	-14.740	-9.730	-0.171
6	A	6	ASN	0	0.078	0.027	5.977	4.110	4.110	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.013	-0.006	8.299	2.487	2.487	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.879	0.948	7.708	34.683	34.683	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.832	-0.911	7.037	-38.412	-38.412	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.044	-0.018	10.150	2.579	2.579	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.762	0.897	13.313	21.766	21.766	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.030	0.016	10.553	1.601	1.601	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.045	-0.023	13.472	0.989	0.989	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.020	0.000	15.893	1.339	1.339	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.001	-0.010	17.764	1.119	1.119	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.008	0.004	17.894	1.039	1.039	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.050	-0.019	19.635	0.913	0.913	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.038	-0.009	21.886	0.642	0.642	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.853	-0.895	22.150	-12.631	-12.631	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.099	-0.045	24.708	0.040	0.040	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.015	0.005	27.617	0.218	0.218	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.008	0.004	31.451	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.023	-0.025	33.253	0.250	0.250	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.833	-0.919	36.205	-8.160	-8.160	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.012	0.007	38.721	0.155	0.155	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.025	0.006	42.407	0.031	0.031	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.014	0.016	45.643	0.089	0.089	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.012	0.014	45.382	0.056	0.056	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.004	-0.018	47.569	0.138	0.138	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.009	0.008	46.638	-0.137	-0.137	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.825	-0.893	48.045	-6.309	-6.309	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.046	-0.050	46.976	0.217	0.217	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.000	0.017	45.637	-0.136	-0.136	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.013	-0.020	42.317	0.143	0.143	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.009	-0.019	42.271	0.089	0.089	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.033	-0.012	38.594	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.749	-0.806	39.005	-8.278	-8.278	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.019	-0.019	40.639	0.278	0.278	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.054	-0.038	40.284	-0.139	-0.139	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.026	-0.011	42.839	0.196	0.196	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.749	-0.854	44.276	-6.785	-6.785	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.011	-0.014	41.051	-0.059	-0.059	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.040	-0.005	45.534	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.058	-0.013	47.722	0.023	0.023	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.039	-0.034	45.193	0.046	0.046	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.834	0.906	39.304	7.982	7.982	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.848	0.928	45.737	6.420	6.420	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.854	0.920	42.519	7.507	7.507	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.006	-0.008	46.093	0.027	0.027	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.010	-0.017	38.577	-0.132	-0.132	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.008	0.006	42.537	0.095	0.095	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.019	-0.018	37.938	-0.224	-0.224	0.000	0.000	0.000	0.000
53	A	53	ASH	0	-0.026	-0.026	37.564	0.130	0.130	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.059	-0.043	36.998	-0.226	-0.226	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.710	-0.826	33.167	-9.479	-9.479	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.028	-0.030	35.416	-0.224	-0.224	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.896	-0.967	33.804	-9.354	-9.354	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.014	-0.005	37.502	0.166	0.166	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.014	-0.004	40.889	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.013	0.012	38.874	0.139	0.139	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.008	-0.012	42.246	0.117	0.117	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.008	-0.008	44.455	0.091	0.091	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.840	0.951	41.907	7.697	7.697	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.032	-0.010	43.913	0.046	0.046	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.010	0.000	48.831	0.100	0.100	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.969	0.979	50.275	6.063	6.063	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.015	-0.009	51.692	0.057	0.057	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.028	0.035	49.821	0.093	0.093	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.874	0.933	50.025	6.003	6.003	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.012	-0.013	44.912	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.038	-0.032	43.287	0.110	0.110	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.009	-0.013	38.395	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.009	-0.003	33.052	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.001	0.010	33.858	-0.077	-0.077	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.014	0.002	27.881	0.090	0.090	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.029	-0.008	30.317	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.030	-0.040	27.630	-0.491	-0.491	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.047	-0.012	27.282	-0.438	-0.438	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.010	0.006	28.704	0.361	0.361	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.023	0.004	31.820	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.929	0.957	34.520	8.191	8.191	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.031	0.014	37.398	0.209	0.209	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.773	-0.861	38.534	-7.767	-7.767	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.023	-0.018	38.185	0.203	0.203	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.003	0.017	35.358	-0.157	-0.157	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.027	0.013	32.972	0.249	0.249	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.021	-0.005	32.568	-0.338	-0.338	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.021	0.009	27.985	0.237	0.237	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.063	0.023	33.114	-0.063	-0.063	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.002	0.009	36.146	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.011	-0.006	36.930	0.132	0.132	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.017	-0.009	40.781	0.013	0.013	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.016	-0.001	43.547	0.072	0.072	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.013	0.016	47.420	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.019	-0.019	48.822	0.137	0.137	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.020	-0.022	50.363	0.054	0.054	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.006	0.003	51.388	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.024	0.007	46.672	-0.106	-0.106	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.035	0.006	47.335	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.868	-0.927	46.038	-6.469	-6.469	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.040	-0.045	46.556	-0.222	-0.222	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.008	0.017	45.189	0.093	0.093	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.930	0.981	43.772	7.091	7.091	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.031	0.025	38.106	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.033	-0.036	39.794	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.075	0.024	36.659	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.069	-0.027	34.934	0.217	0.217	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.006	0.012	27.472	-0.223	-0.223	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.026	0.018	30.123	0.100	0.100	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.013	-0.020	24.262	-0.472	-0.472	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.803	-0.892	22.769	-13.595	-13.595	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.023	0.015	25.675	0.231	0.231	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.017	0.002	29.059	0.462	0.462	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.030	0.006	30.479	-0.532	-0.532	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.044	-0.019	28.717	0.116	0.116	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.935	0.958	32.195	9.448	9.448	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.007	0.013	34.523	-0.105	-0.105	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.082	-0.038	32.213	0.060	0.060	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.010	-0.024	36.932	0.203	0.203	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.000	-0.003	39.156	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.008	0.013	33.810	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.005	0.005	33.504	-0.234	-0.234	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.833	0.909	36.429	7.454	7.454	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.005	-0.006	36.990	-0.181	-0.181	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.815	-0.887	40.763	-7.256	-7.256	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.807	0.905	39.740	8.206	8.206	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.019	0.011	44.064	-0.141	-0.141	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.011	-0.005	43.933	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.016	0.015	38.296	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.068	0.036	36.438	-0.062	-0.062	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.022	-0.003	32.464	-0.067	-0.067	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.011	0.010	31.390	-0.426	-0.426	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.754	-0.860	32.190	-8.549	-8.549	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.008	-0.008	33.421	-0.097	-0.097	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.770	-0.855	28.178	-11.770	-11.770	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.012	0.004	28.373	-0.292	-0.292	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.797	0.893	29.200	8.415	8.415	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.000	0.000	29.529	-0.103	-0.103	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.791	0.873	23.106	12.655	12.655	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.023	-0.006	26.104	-0.193	-0.193	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.034	0.025	27.591	-0.177	-0.177	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.000	-0.006	25.314	-0.083	-0.083	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.040	-0.006	22.298	-0.354	-0.354	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.022	-0.019	23.923	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.076	-0.024	26.568	0.080	0.080	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.032	-0.034	24.844	0.041	0.041	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.914	0.957	20.245	12.337	12.337	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.002	0.024	19.477	-1.046	-1.046	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.008	-0.023	17.635	-0.409	-0.409	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.788	-0.876	15.984	-19.765	-19.765	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.017	-0.023	10.913	-0.170	-0.170	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.055	-0.049	12.298	-2.528	-2.528	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.038	-0.012	14.308	0.518	0.518	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.000	-0.012	15.786	-0.953	-0.953	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.007	-0.005	16.954	-0.142	-0.142	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.019	0.014	13.819	-0.868	-0.868	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.956	0.976	16.765	16.545	16.545	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.044	0.009	19.770	0.236	0.236	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.009	0.017	23.301	-0.193	-0.193	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.010	0.011	26.530	0.112	0.112	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.821	-0.867	29.503	-9.956	-9.956	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.029	-0.030	32.898	0.103	0.103	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.039	0.038	36.252	0.096	0.096	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.029	-0.016	39.448	0.188	0.188	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.026	-0.038	42.111	0.111	0.111	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.026	-0.014	45.577	0.010	0.010	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.026	-0.028	42.756	-0.094	-0.094	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.959	0.997	40.808	7.104	7.104	0.000	0.000	0.000	0.000
169	A	169	HIS	0	0.045	0.017	36.912	-0.109	-0.109	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.820	-0.884	35.061	-9.261	-9.261	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.040	-0.046	30.871	-0.219	-0.219	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.005	0.003	28.056	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.000	-0.008	20.687	-0.149	-0.149	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.012	0.011	23.361	0.052	0.052	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.024	-0.024	17.141	-0.159	-0.159	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.808	-0.872	19.137	-14.310	-14.310	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.024	0.011	17.144	0.502	0.502	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.026	0.016	14.478	-0.602	-0.602	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.048	0.015	9.906	1.871	1.871	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.020	-0.017	12.017	-0.688	-0.688	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.049	-0.007	14.648	1.421	1.421	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.009	-0.021	17.887	-0.138	-0.138	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.896	0.936	20.326	13.260	13.260	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.049	0.034	23.219	0.498	0.498	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.831	-0.876	21.425	-13.498	-13.498	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.061	0.026	18.723	0.301	0.301	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.006	-0.011	23.081	0.336	0.336	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.867	0.924	25.357	12.474	12.474	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.791	0.880	24.731	12.947	12.947	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.028	-0.028	28.117	0.137	0.137	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.820	0.917	31.761	9.724	9.724	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.793	-0.898	33.807	-9.074	-9.074	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.036	-0.035	35.566	0.152	0.152	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.804	0.910	34.241	9.568	9.568	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.045	-0.039	37.453	-0.102	-0.102	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.029	0.002	37.856	0.089	0.089	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.032	-0.026	41.837	0.047	0.047	0.000	0.000	0.000	0.000
198	A	198	MET	0	0.013	0.002	41.994	-0.052	-0.052	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.822	0.895	45.172	6.547	6.547	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.776	-0.865	45.317	-6.687	-6.687	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.028	0.006	38.272	-0.112	-0.112	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.044	-0.008	42.392	0.241	0.241	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.048	-0.042	38.065	0.280	0.280	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.006	0.003	33.405	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.785	-0.873	33.538	-8.831	-8.831	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.025	-0.012	27.682	-0.229	-0.229	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.021	-0.016	27.383	0.105	0.105	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.018	0.001	22.932	-0.514	-0.514	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.001	-0.012	21.476	0.364	0.364	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.012	-0.023	18.390	-0.762	-0.762	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.819	0.915	17.498	13.430	13.430	0.000	0.000	0.000	0.000

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