FMO DATABASE

FMODB ID: 3J71L

Calculation Name: 1XI6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XI6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZH9

Base Structure: X-ray

Registration Date: 2023-09-22

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3032066.851624
FMO2-HF: Nuclear repulsion	2941044.323415
FMO2-HF: Total energy	-91022.528209
FMO2-MP2: Total energy	-91293.954689

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:2:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-73.122	-68.024	0.548	-1.904	-3.742	-0.005

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.006 / q_NPA : 0.999

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	4	LYS	1	0.760	0.857	2.496	36.568	39.763	0.422	-1.457	-2.160	-0.002
4	A	5	PHE	0	0.039	0.036	2.980	2.371	3.640	0.128	-0.351	-1.046	-0.003
5	A	6	TRP	0	0.071	0.029	4.077	4.055	4.455	0.000	-0.066	-0.334	0.000
6	A	7	ARG	1	0.842	0.896	6.730	32.082	32.082	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.795	-0.887	7.214	-31.578	-31.578	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.041	0.024	8.563	2.218	2.218	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.021	-0.005	10.531	1.781	1.781	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.023	-0.016	11.326	1.400	1.400	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.858	-0.924	12.845	-17.297	-17.297	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.027	0.011	13.934	1.113	1.113	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.046	-0.015	15.854	0.947	0.947	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.005	-0.003	17.860	0.840	0.840	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.824	-0.877	18.718	-13.800	-13.800	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.020	0.007	20.705	0.784	0.784	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.798	-0.900	22.467	-11.372	-11.372	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.039	-0.024	23.922	0.360	0.360	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.082	-0.040	24.166	0.537	0.537	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.019	-0.007	24.985	0.360	0.360	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.002	0.006	26.410	0.472	0.472	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.038	-0.015	28.814	0.353	0.353	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.041	-0.015	30.616	0.399	0.399	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.034	-0.011	31.529	0.183	0.183	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.020	-0.012	33.322	0.170	0.170	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.035	-0.014	36.095	0.417	0.417	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.012	-0.014	37.085	-0.128	-0.128	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.874	-0.917	37.834	-7.509	-7.509	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.010	-0.009	34.493	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.007	-0.014	34.378	-0.172	-0.172	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.924	0.971	36.828	7.548	7.548	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.002	-0.004	36.339	-0.201	-0.201	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.001	0.014	32.718	0.145	0.145	0.000	0.000	0.000	0.000
34	A	44	LYS	1	0.793	0.892	32.550	8.913	8.913	0.000	0.000	0.000	0.000
35	A	45	LEU	0	-0.036	-0.021	31.687	-0.232	-0.232	0.000	0.000	0.000	0.000
36	A	46	VAL	0	0.029	0.009	29.481	-0.184	-0.184	0.000	0.000	0.000	0.000
37	A	47	ASP	-1	-0.783	-0.848	27.715	-9.818	-9.818	0.000	0.000	0.000	0.000
38	A	48	LYS	1	0.820	0.908	26.553	9.935	9.935	0.000	0.000	0.000	0.000
39	A	49	LEU	0	-0.035	-0.026	26.752	-0.247	-0.247	0.000	0.000	0.000	0.000
40	A	50	ALA	0	0.001	0.007	24.166	-0.336	-0.336	0.000	0.000	0.000	0.000
41	A	51	GLU	-1	-0.795	-0.889	21.297	-12.994	-12.994	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.876	-0.926	21.787	-10.881	-10.881	0.000	0.000	0.000	0.000
43	A	53	LEU	0	-0.026	0.001	21.079	-0.298	-0.298	0.000	0.000	0.000	0.000
44	A	54	ILE	0	0.022	0.029	16.666	-0.668	-0.668	0.000	0.000	0.000	0.000
45	A	55	LEU	0	0.000	-0.005	17.371	-0.827	-0.827	0.000	0.000	0.000	0.000
46	A	56	SER	0	-0.086	-0.037	18.366	-0.378	-0.378	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.783	0.867	14.306	15.982	15.982	0.000	0.000	0.000	0.000
48	A	58	ILE	0	-0.020	-0.023	12.248	-1.186	-1.186	0.000	0.000	0.000	0.000
49	A	59	THR	0	-0.064	-0.053	13.614	-0.509	-0.509	0.000	0.000	0.000	0.000
50	A	60	GLU	-1	-0.905	-0.942	15.199	-14.918	-14.918	0.000	0.000	0.000	0.000
51	A	61	LEU	0	-0.097	-0.049	9.362	-0.951	-0.951	0.000	0.000	0.000	0.000
52	A	62	GLY	0	0.009	0.021	11.004	-0.886	-0.886	0.000	0.000	0.000	0.000
53	A	63	VAL	0	-0.063	-0.020	9.319	-0.487	-0.487	0.000	0.000	0.000	0.000
54	A	64	ASN	0	0.043	0.015	12.501	1.210	1.210	0.000	0.000	0.000	0.000
55	A	65	VAL	0	0.000	-0.002	14.224	-0.885	-0.885	0.000	0.000	0.000	0.000
56	A	66	VAL	0	-0.044	-0.020	16.690	0.652	0.652	0.000	0.000	0.000	0.000
57	A	67	SER	0	0.032	-0.022	19.212	-0.321	-0.321	0.000	0.000	0.000	0.000
58	A	68	GLU	-1	-0.892	-0.972	21.941	-10.874	-10.874	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-0.863	-0.935	25.138	-9.565	-9.565	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.037	-0.009	21.810	0.286	0.286	0.000	0.000	0.000	0.000
61	A	71	GLY	0	-0.030	-0.006	24.726	0.103	0.103	0.000	0.000	0.000	0.000
62	A	72	VAL	0	-0.056	-0.051	20.390	-0.395	-0.395	0.000	0.000	0.000	0.000
63	A	73	ILE	0	-0.023	0.006	19.584	0.437	0.437	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.861	-0.941	18.439	-13.630	-13.630	0.000	0.000	0.000	0.000
65	A	75	ASN	0	-0.063	-0.043	15.983	0.673	0.673	0.000	0.000	0.000	0.000
66	A	76	GLU	-1	-0.973	-0.977	16.998	-12.368	-12.368	0.000	0.000	0.000	0.000
67	A	77	SER	0	-0.036	-0.009	11.973	-0.934	-0.934	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.827	-0.895	9.072	-22.185	-22.185	0.000	0.000	0.000	0.000
69	A	79	TYR	0	-0.034	-0.032	4.294	-2.496	-2.348	-0.001	-0.022	-0.125	0.000
70	A	80	THR	0	0.045	0.026	9.991	0.959	0.959	0.000	0.000	0.000	0.000
71	A	81	VAL	0	-0.017	-0.013	10.508	-1.053	-1.053	0.000	0.000	0.000	0.000
72	A	82	ILE	0	-0.023	-0.004	13.122	0.929	0.929	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.002	-0.006	15.595	-0.910	-0.910	0.000	0.000	0.000	0.000
74	A	84	ASP	-1	-0.863	-0.934	17.952	-11.289	-11.289	0.000	0.000	0.000	0.000
75	A	85	PRO	0	0.044	0.018	20.667	-0.433	-0.433	0.000	0.000	0.000	0.000
76	A	86	LEU	0	-0.017	-0.016	22.293	0.110	0.110	0.000	0.000	0.000	0.000
77	A	87	ASP	-1	-0.726	-0.858	24.082	-10.468	-10.468	0.000	0.000	0.000	0.000
78	A	88	GLY	0	-0.002	-0.009	25.870	0.025	0.025	0.000	0.000	0.000	0.000
79	A	89	SER	0	-0.033	-0.043	29.036	0.440	0.440	0.000	0.000	0.000	0.000
80	A	90	TYR	0	-0.087	-0.049	30.453	0.267	0.267	0.000	0.000	0.000	0.000
81	A	91	ASN	0	-0.038	-0.055	31.936	0.423	0.423	0.000	0.000	0.000	0.000
82	A	92	PHE	0	0.048	0.032	29.016	0.187	0.187	0.000	0.000	0.000	0.000
83	A	93	ILE	0	0.019	0.011	32.457	0.126	0.126	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.044	-0.018	35.461	0.189	0.189	0.000	0.000	0.000	0.000
85	A	95	GLY	0	0.055	0.037	36.004	0.186	0.186	0.000	0.000	0.000	0.000
86	A	96	ILE	0	-0.082	-0.026	34.601	0.033	0.033	0.000	0.000	0.000	0.000
87	A	97	PRO	0	0.002	-0.016	32.455	-0.188	-0.188	0.000	0.000	0.000	0.000
88	A	98	PHE	0	-0.025	-0.014	30.192	-0.203	-0.203	0.000	0.000	0.000	0.000
89	A	99	PHE	0	0.040	0.005	26.964	0.203	0.203	0.000	0.000	0.000	0.000
90	A	100	ALA	0	-0.041	-0.028	22.743	-0.193	-0.193	0.000	0.000	0.000	0.000
91	A	101	LEU	0	0.033	0.052	17.769	0.230	0.230	0.000	0.000	0.000	0.000
92	A	102	SER	0	-0.068	-0.056	17.744	-0.581	-0.581	0.000	0.000	0.000	0.000
93	A	103	LEU	0	0.069	0.041	13.029	0.036	0.036	0.000	0.000	0.000	0.000
94	A	104	ALA	0	-0.028	-0.021	12.646	-0.594	-0.594	0.000	0.000	0.000	0.000
95	A	105	VAL	0	0.019	0.022	6.886	0.719	0.719	0.000	0.000	0.000	0.000
96	A	106	PHE	0	0.014	-0.012	9.429	-0.617	-0.617	0.000	0.000	0.000	0.000
97	A	107	LYS	1	0.838	0.912	5.214	24.639	24.639	0.000	0.000	0.000	0.000
98	A	108	LYS	1	0.904	0.935	8.865	19.211	19.211	0.000	0.000	0.000	0.000
99	A	109	ASP	-1	-0.867	-0.932	12.435	-14.911	-14.911	0.000	0.000	0.000	0.000
100	A	110	LYS	1	0.833	0.925	10.104	18.307	18.307	0.000	0.000	0.000	0.000
101	A	111	PRO	0	0.027	0.025	10.301	-1.130	-1.130	0.000	0.000	0.000	0.000
102	A	112	ILE	0	-0.052	-0.045	4.173	-0.631	-0.545	-0.001	-0.008	-0.077	0.000
103	A	113	TYR	0	-0.045	-0.053	6.922	-2.167	-2.167	0.000	0.000	0.000	0.000
104	A	114	ALA	0	0.012	0.020	8.898	1.184	1.184	0.000	0.000	0.000	0.000
105	A	115	ILE	0	-0.008	0.000	12.223	-0.594	-0.594	0.000	0.000	0.000	0.000
106	A	116	ILE	0	-0.007	-0.010	14.774	0.752	0.752	0.000	0.000	0.000	0.000
107	A	117	TYR	0	-0.056	-0.047	18.553	-0.608	-0.608	0.000	0.000	0.000	0.000
108	A	118	GLU	-1	-0.672	-0.791	20.331	-10.840	-10.840	0.000	0.000	0.000	0.000
109	A	119	PRO	0	0.052	0.017	23.731	0.123	0.123	0.000	0.000	0.000	0.000
110	A	120	MET	0	-0.058	-0.001	25.230	0.166	0.166	0.000	0.000	0.000	0.000
111	A	121	THR	0	-0.109	-0.082	25.806	0.197	0.197	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.909	-0.936	22.924	-12.156	-12.156	0.000	0.000	0.000	0.000
113	A	123	ARG	1	0.782	0.889	21.569	10.684	10.684	0.000	0.000	0.000	0.000
114	A	124	PHE	0	0.030	0.013	12.406	0.080	0.080	0.000	0.000	0.000	0.000
115	A	125	PHE	0	-0.002	-0.018	17.380	-0.367	-0.367	0.000	0.000	0.000	0.000
116	A	126	GLU	-1	-0.745	-0.823	11.051	-25.258	-25.258	0.000	0.000	0.000	0.000
117	A	127	GLY	0	0.011	-0.010	13.322	1.076	1.076	0.000	0.000	0.000	0.000
118	A	128	ILE	0	-0.039	-0.010	8.614	-0.786	-0.786	0.000	0.000	0.000	0.000
119	A	129	PRO	0	0.033	0.012	10.414	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	130	GLY	0	-0.028	0.004	10.525	-1.494	-1.494	0.000	0.000	0.000	0.000
121	A	131	GLU	-1	-0.990	-0.989	8.461	-32.064	-32.064	0.000	0.000	0.000	0.000
122	A	132	GLY	0	-0.010	-0.039	12.705	1.554	1.554	0.000	0.000	0.000	0.000
123	A	133	ALA	0	0.011	0.022	14.161	-0.905	-0.905	0.000	0.000	0.000	0.000
124	A	134	PHE	0	-0.028	-0.033	13.151	0.513	0.513	0.000	0.000	0.000	0.000
125	A	135	LEU	0	0.039	0.025	16.879	0.332	0.332	0.000	0.000	0.000	0.000
126	A	136	ASN	0	-0.002	-0.004	17.064	0.219	0.219	0.000	0.000	0.000	0.000
127	A	137	GLY	0	0.046	0.021	14.408	0.362	0.362	0.000	0.000	0.000	0.000
128	A	138	LYS	1	0.834	0.921	15.457	14.751	14.751	0.000	0.000	0.000	0.000
129	A	139	ARG	1	0.820	0.942	16.932	17.102	17.102	0.000	0.000	0.000	0.000
130	A	140	ILE	0	-0.046	-0.011	18.691	0.840	0.840	0.000	0.000	0.000	0.000
131	A	141	LYS	1	0.930	0.949	20.715	12.044	12.044	0.000	0.000	0.000	0.000
132	A	142	VAL	0	0.042	0.043	23.389	0.350	0.350	0.000	0.000	0.000	0.000
133	A	143	ARG	1	0.735	0.841	26.511	9.499	9.499	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.937	0.951	29.896	9.675	9.675	0.000	0.000	0.000	0.000
135	A	145	THR	0	0.025	0.001	32.528	0.276	0.276	0.000	0.000	0.000	0.000
136	A	146	PRO	0	-0.003	0.028	34.553	-0.171	-0.171	0.000	0.000	0.000	0.000
137	A	147	ASP	-1	-0.776	-0.884	36.739	-7.561	-7.561	0.000	0.000	0.000	0.000
138	A	148	GLU	-1	-0.769	-0.860	37.360	-7.381	-7.381	0.000	0.000	0.000	0.000
139	A	149	LYS	1	0.773	0.877	39.703	7.297	7.297	0.000	0.000	0.000	0.000
140	A	150	PRO	0	0.023	0.024	35.763	0.087	0.087	0.000	0.000	0.000	0.000
141	A	151	SER	0	-0.037	-0.024	35.785	0.224	0.224	0.000	0.000	0.000	0.000
142	A	152	ILE	0	-0.016	0.009	33.691	-0.284	-0.284	0.000	0.000	0.000	0.000
143	A	153	SER	0	-0.007	-0.047	31.394	0.221	0.221	0.000	0.000	0.000	0.000
144	A	154	PHE	0	-0.057	-0.038	33.551	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	155	TYR	0	-0.014	-0.019	31.260	0.258	0.258	0.000	0.000	0.000	0.000
146	A	156	SER	0	0.005	-0.035	35.722	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	157	ARG	1	0.923	0.943	38.392	7.165	7.165	0.000	0.000	0.000	0.000
148	A	158	GLY	0	-0.007	0.000	41.106	0.167	0.167	0.000	0.000	0.000	0.000
149	A	159	LYS	1	0.827	0.924	36.451	7.944	7.944	0.000	0.000	0.000	0.000
150	A	160	GLY	0	0.071	0.050	40.941	-0.100	-0.100	0.000	0.000	0.000	0.000
151	A	161	HIS	0	0.019	0.003	41.814	0.155	0.155	0.000	0.000	0.000	0.000
152	A	162	GLU	-1	-0.790	-0.883	43.989	-6.541	-6.541	0.000	0.000	0.000	0.000
153	A	163	ILE	0	0.039	0.012	38.405	0.032	0.032	0.000	0.000	0.000	0.000
154	A	164	VAL	0	0.025	0.022	41.667	-0.050	-0.050	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.773	0.888	43.135	6.557	6.557	0.000	0.000	0.000	0.000
156	A	166	HIS	0	-0.062	-0.038	42.810	0.146	0.146	0.000	0.000	0.000	0.000
157	A	167	VAL	0	0.007	0.013	38.896	-0.103	-0.103	0.000	0.000	0.000	0.000
158	A	168	LYS	1	0.815	0.889	40.532	7.703	7.703	0.000	0.000	0.000	0.000
159	A	169	ARG	1	0.877	0.934	38.467	7.872	7.872	0.000	0.000	0.000	0.000
160	A	170	THR	0	0.045	0.036	37.955	-0.132	-0.132	0.000	0.000	0.000	0.000
161	A	171	ARG	1	0.882	0.940	34.756	8.114	8.114	0.000	0.000	0.000	0.000
162	A	172	THR	0	0.038	0.002	34.638	0.021	0.021	0.000	0.000	0.000	0.000
163	A	173	LEU	0	-0.051	-0.017	30.788	0.190	0.190	0.000	0.000	0.000	0.000
164	A	174	GLY	0	0.025	0.026	32.754	0.039	0.039	0.000	0.000	0.000	0.000
165	A	175	ALA	0	-0.006	0.006	27.595	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	176	ILE	0	0.016	0.017	26.050	-0.081	-0.081	0.000	0.000	0.000	0.000
167	A	177	ALA	0	0.040	0.024	21.756	-0.190	-0.190	0.000	0.000	0.000	0.000
168	A	178	LEU	0	0.005	0.008	23.254	-0.398	-0.398	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.765	-0.837	25.008	-9.397	-9.397	0.000	0.000	0.000	0.000
170	A	180	LEU	0	-0.030	-0.019	23.113	0.056	0.056	0.000	0.000	0.000	0.000
171	A	181	ALA	0	0.044	0.025	21.750	-0.258	-0.258	0.000	0.000	0.000	0.000
172	A	182	TYR	0	-0.058	-0.073	23.023	0.140	0.140	0.000	0.000	0.000	0.000
173	A	183	LEU	0	-0.062	-0.012	25.816	0.184	0.184	0.000	0.000	0.000	0.000
174	A	184	ALA	0	0.026	0.009	21.257	0.023	0.023	0.000	0.000	0.000	0.000
175	A	185	MET	0	-0.064	-0.018	23.396	-0.333	-0.333	0.000	0.000	0.000	0.000
176	A	186	GLY	0	0.000	0.011	25.002	0.242	0.242	0.000	0.000	0.000	0.000
177	A	187	ALA	0	-0.034	-0.014	28.110	0.437	0.437	0.000	0.000	0.000	0.000
178	A	188	LEU	0	-0.055	-0.027	29.487	0.477	0.477	0.000	0.000	0.000	0.000
179	A	189	ASP	-1	-0.741	-0.856	30.185	-9.259	-9.259	0.000	0.000	0.000	0.000
180	A	190	GLY	0	0.040	0.001	29.921	-0.046	-0.046	0.000	0.000	0.000	0.000
181	A	191	VAL	0	-0.035	-0.007	27.624	0.167	0.167	0.000	0.000	0.000	0.000
182	A	192	VAL	0	-0.003	0.010	30.001	-0.081	-0.081	0.000	0.000	0.000	0.000
183	A	193	ASP	-1	-0.795	-0.876	30.879	-8.661	-8.661	0.000	0.000	0.000	0.000
184	A	194	VAL	0	0.043	0.025	32.632	-0.052	-0.052	0.000	0.000	0.000	0.000
185	A	195	ARG	1	0.802	0.891	31.951	8.979	8.979	0.000	0.000	0.000	0.000
186	A	196	LYS	1	0.838	0.900	32.461	8.636	8.636	0.000	0.000	0.000	0.000
187	A	197	TYR	0	0.004	0.000	32.652	0.174	0.174	0.000	0.000	0.000	0.000
188	A	198	VAL	0	0.070	0.058	27.323	0.048	0.048	0.000	0.000	0.000	0.000
189	A	199	ARG	1	0.930	0.977	25.099	9.914	9.914	0.000	0.000	0.000	0.000
190	A	200	PRO	0	0.014	0.001	21.487	-0.123	-0.123	0.000	0.000	0.000	0.000
191	A	201	THR	0	0.031	0.004	20.708	-0.360	-0.360	0.000	0.000	0.000	0.000
192	A	202	ASP	-1	-0.788	-0.870	21.206	-10.760	-10.760	0.000	0.000	0.000	0.000
193	A	203	ILE	0	-0.022	-0.016	22.214	0.046	0.046	0.000	0.000	0.000	0.000
194	A	204	ALA	0	0.021	0.043	17.078	-0.313	-0.313	0.000	0.000	0.000	0.000
195	A	205	ALA	0	0.050	0.022	16.101	-0.417	-0.417	0.000	0.000	0.000	0.000
196	A	206	GLY	0	0.063	0.021	17.080	-0.290	-0.290	0.000	0.000	0.000	0.000
197	A	207	THR	0	-0.041	-0.041	19.510	0.278	0.278	0.000	0.000	0.000	0.000
198	A	208	ILE	0	-0.022	-0.003	13.279	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	209	ILE	0	0.010	0.002	16.124	-0.214	-0.214	0.000	0.000	0.000	0.000
200	A	210	ALA	0	-0.001	-0.002	17.810	0.146	0.146	0.000	0.000	0.000	0.000
201	A	211	LYS	1	0.876	0.922	18.590	12.827	12.827	0.000	0.000	0.000	0.000
202	A	212	GLU	-1	-0.863	-0.929	14.490	-18.131	-18.131	0.000	0.000	0.000	0.000
203	A	213	ALA	0	-0.032	-0.004	17.903	-0.255	-0.255	0.000	0.000	0.000	0.000
204	A	214	GLY	0	-0.016	-0.018	21.011	0.524	0.524	0.000	0.000	0.000	0.000
205	A	215	DAL	0	-0.022	-0.015	22.891	0.513	0.513	0.000	0.000	0.000	0.000
206	A	216	LEU	0	0.007	0.023	23.679	-0.241	-0.241	0.000	0.000	0.000	0.000
207	A	217	ILE	0	-0.052	-0.033	21.801	0.414	0.414	0.000	0.000	0.000	0.000
208	A	218	LYS	1	0.851	0.926	25.360	9.956	9.956	0.000	0.000	0.000	0.000
209	A	219	ASP	-1	-0.756	-0.887	28.128	-9.314	-9.314	0.000	0.000	0.000	0.000
210	A	220	SER	0	-0.027	-0.036	29.967	0.101	0.101	0.000	0.000	0.000	0.000
211	A	221	ALA	0	-0.076	-0.023	33.001	0.274	0.274	0.000	0.000	0.000	0.000
212	A	222	GLY	0	0.038	0.015	32.395	0.179	0.179	0.000	0.000	0.000	0.000
213	A	223	LYS	1	0.763	0.884	27.141	9.893	9.893	0.000	0.000	0.000	0.000
214	A	224	ASP	-1	-0.798	-0.887	24.250	-11.202	-11.202	0.000	0.000	0.000	0.000
215	A	225	ILE	0	-0.041	-0.004	22.590	0.194	0.194	0.000	0.000	0.000	0.000
216	A	226	ASP	-1	-0.858	-0.924	21.961	-11.369	-11.369	0.000	0.000	0.000	0.000
217	A	227	ILE	0	-0.061	-0.047	18.237	0.237	0.237	0.000	0.000	0.000	0.000
218	A	228	SER	0	0.006	-0.011	19.262	-0.493	-0.493	0.000	0.000	0.000	0.000
219	A	229	PHE	0	0.005	0.005	14.516	-0.128	-0.128	0.000	0.000	0.000	0.000
220	A	230	ASN	0	0.026	-0.001	19.600	0.291	0.291	0.000	0.000	0.000	0.000
221	A	231	ALA	0	0.070	0.041	22.531	-0.218	-0.218	0.000	0.000	0.000	0.000
222	A	232	THR	0	-0.056	-0.036	24.946	0.288	0.288	0.000	0.000	0.000	0.000
223	A	233	ASP	-1	-0.853	-0.894	26.006	-9.812	-9.812	0.000	0.000	0.000	0.000
224	A	234	ARG	1	0.846	0.902	28.091	8.542	8.542	0.000	0.000	0.000	0.000
225	A	235	LEU	0	-0.001	0.002	25.137	0.328	0.328	0.000	0.000	0.000	0.000
226	A	236	ASP	-1	-0.839	-0.917	29.661	-8.101	-8.101	0.000	0.000	0.000	0.000
227	A	237	VAL	0	0.003	-0.001	26.151	-0.235	-0.235	0.000	0.000	0.000	0.000
228	A	238	ILE	0	0.008	0.003	29.049	0.311	0.311	0.000	0.000	0.000	0.000
229	A	239	ALA	0	0.031	0.035	26.178	-0.222	-0.222	0.000	0.000	0.000	0.000
230	A	240	VAL	0	-0.007	-0.016	27.965	0.251	0.251	0.000	0.000	0.000	0.000
231	A	241	ASN	0	0.054	0.007	28.481	-0.558	-0.558	0.000	0.000	0.000	0.000
232	A	242	SER	0	-0.045	-0.037	29.734	-0.105	-0.105	0.000	0.000	0.000	0.000
233	A	243	GLU	-1	-0.824	-0.934	30.224	-9.523	-9.523	0.000	0.000	0.000	0.000
234	A	244	GLU	-1	-0.893	-0.915	33.337	-7.659	-7.659	0.000	0.000	0.000	0.000
235	A	245	LEU	0	0.013	0.006	33.186	0.216	0.216	0.000	0.000	0.000	0.000
236	A	246	LEU	0	-0.011	-0.001	30.933	0.117	0.117	0.000	0.000	0.000	0.000
237	A	247	LYS	1	0.785	0.872	34.205	7.677	7.677	0.000	0.000	0.000	0.000
238	A	248	THR	0	-0.038	-0.037	37.520	0.158	0.158	0.000	0.000	0.000	0.000
239	A	249	ILE	0	-0.078	-0.031	34.550	0.151	0.151	0.000	0.000	0.000	0.000
240	A	250	LEU	0	-0.034	0.007	33.703	0.181	0.181	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)