FMO DATABASE

FMODB ID: Q1JGY

Calculation Name: 1YXY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YXY

Chain ID: A

ChEMBL ID:

UniProt ID: P65522

Base Structure: X-ray

Registration Date: 2023-06-19

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2700311.771943
FMO2-HF: Nuclear repulsion	2613523.815179
FMO2-HF: Total energy	-86787.956765
FMO2-MP2: Total energy	-87039.578215

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:4:LYS)

Summations of interaction energy for fragment #1(A:4: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.
-170.675	-168.665	13.116	-7.079	-8.046	-0.075

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.896 / q_NPA : 0.932

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	6	THR	0	0.078	0.025	3.822	-2.105	-0.741	-0.013	-0.578	-0.773	0.003
4	A	7	LYS	1	0.922	0.955	6.263	20.637	20.637	0.000	0.000	0.000	0.000
5	A	8	GLU	-1	-0.938	-0.963	8.725	-17.312	-17.312	0.000	0.000	0.000	0.000
6	A	9	LYS	1	0.868	0.913	8.303	19.460	19.460	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.009	0.008	6.590	0.719	0.719	0.000	0.000	0.000	0.000
8	A	11	MET	0	-0.015	-0.025	8.864	1.073	1.073	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.899	-0.934	12.331	-16.285	-16.285	0.000	0.000	0.000	0.000
10	A	13	GLN	0	-0.044	-0.018	10.650	0.907	0.907	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.025	-0.024	10.838	0.607	0.607	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.977	0.991	14.089	13.532	13.532	0.000	0.000	0.000	0.000
13	A	16	GLY	0	-0.037	-0.008	17.171	0.189	0.189	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.025	0.025	18.459	0.459	0.459	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.048	-0.028	19.256	0.111	0.111	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.006	0.009	13.996	-0.433	-0.433	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.050	0.012	16.779	0.627	0.627	0.000	0.000	0.000	0.000
18	A	21	SER	0	0.007	0.012	17.411	-0.941	-0.941	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.051	-0.006	18.318	0.970	0.970	0.000	0.000	0.000	0.000
20	A	23	GLN	0	0.028	-0.003	19.499	-0.399	-0.399	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.048	0.022	21.755	0.590	0.590	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.017	-0.004	22.738	-0.384	-0.384	0.000	0.000	0.000	0.000
23	A	26	PRO	0	0.036	0.003	25.081	0.395	0.395	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.014	0.014	28.250	0.125	0.125	0.000	0.000	0.000	0.000
25	A	28	GLH	0	-0.095	-0.092	26.981	0.154	0.154	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.008	-0.005	30.616	-0.075	-0.075	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.006	-0.002	27.124	0.090	0.090	0.000	0.000	0.000	0.000
28	A	31	TYR	0	-0.004	0.009	24.601	-0.614	-0.614	0.000	0.000	0.000	0.000
29	A	32	SER	0	0.001	0.008	26.264	0.499	0.499	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.908	-0.961	25.821	-10.822	-10.822	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.034	-0.026	25.977	-0.230	-0.230	0.000	0.000	0.000	0.000
32	A	35	GLY	0	-0.026	0.014	23.119	-0.334	-0.334	0.000	0.000	0.000	0.000
33	A	36	GLY	0	0.010	-0.019	22.528	0.628	0.628	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.040	-0.022	23.857	0.266	0.266	0.000	0.000	0.000	0.000
35	A	38	MET	0	0.005	0.001	19.934	0.076	0.076	0.000	0.000	0.000	0.000
36	A	39	PRO	0	0.043	0.029	18.569	-0.155	-0.155	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.006	0.005	19.633	0.024	0.024	0.000	0.000	0.000	0.000
38	A	41	MET	0	-0.022	0.003	21.570	0.347	0.347	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.040	0.006	16.697	0.088	0.088	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.821	0.897	18.692	12.008	12.008	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.003	0.000	20.131	0.193	0.193	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.002	-0.001	19.057	0.257	0.257	0.000	0.000	0.000	0.000
43	A	46	GLN	0	0.057	0.040	15.913	-0.669	-0.669	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.875	-0.924	18.679	-11.772	-11.772	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.055	-0.017	22.068	0.407	0.407	0.000	0.000	0.000	0.000
46	A	49	GLY	0	-0.011	0.005	20.197	0.351	0.351	0.000	0.000	0.000	0.000
47	A	50	ALA	0	-0.080	-0.029	17.816	-0.129	-0.129	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.016	0.009	14.579	-0.389	-0.389	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.046	0.008	12.597	-1.237	-1.237	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.026	0.000	12.462	1.239	1.239	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.740	0.832	12.709	15.345	15.345	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.017	0.004	14.321	1.101	1.101	0.000	0.000	0.000	0.000
53	A	56	ASN	0	0.072	0.021	15.110	-1.084	-1.084	0.000	0.000	0.000	0.000
54	A	57	SER	0	-0.023	-0.009	16.056	0.578	0.578	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.075	0.019	12.864	-0.575	-0.575	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.781	0.878	14.559	13.428	13.428	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.796	-0.887	17.101	-15.334	-15.334	0.000	0.000	0.000	0.000
58	A	61	ILE	0	-0.021	0.001	10.613	-0.271	-0.271	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.952	0.977	10.798	26.077	26.077	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.817	-0.908	13.831	-14.841	-14.841	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.014	-0.016	13.320	0.570	0.570	0.000	0.000	0.000	0.000
62	A	65	GLN	0	-0.032	-0.040	7.670	1.548	1.548	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.048	-0.005	12.059	-0.129	-0.129	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.090	-0.044	14.936	0.896	0.896	0.000	0.000	0.000	0.000
65	A	68	THR	0	-0.063	-0.044	12.691	0.703	0.703	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.881	-0.929	10.118	-22.411	-22.411	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.081	-0.027	9.419	-0.826	-0.826	0.000	0.000	0.000	0.000
68	A	71	PRO	0	-0.023	-0.002	7.517	-1.534	-1.534	0.000	0.000	0.000	0.000
69	A	72	ILE	0	0.008	-0.014	7.965	1.430	1.430	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.011	-0.007	8.352	-2.126	-2.126	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.018	-0.004	10.428	1.484	1.484	0.000	0.000	0.000	0.000
72	A	75	ILE	0	-0.043	-0.017	11.940	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	76	ILE	0	0.008	-0.010	13.383	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.849	0.936	16.509	14.155	14.155	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.867	0.935	20.192	14.170	14.170	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.863	-0.927	22.099	-11.884	-11.884	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.106	-0.095	19.848	0.017	0.017	0.000	0.000	0.000	0.000
78	A	81	PRO	0	0.034	0.042	25.836	0.138	0.138	0.000	0.000	0.000	0.000
79	A	82	PRO	0	-0.040	-0.043	29.591	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	83	GLN	0	0.010	0.008	27.509	0.082	0.082	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.843	-0.917	28.360	-10.155	-10.155	0.000	0.000	0.000	0.000
82	A	85	PRO	0	-0.050	-0.011	22.956	-0.153	-0.153	0.000	0.000	0.000	0.000
83	A	86	PHE	0	0.062	0.023	22.714	-0.095	-0.095	0.000	0.000	0.000	0.000
84	A	87	ILE	0	-0.039	-0.016	17.711	-0.467	-0.467	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.032	-0.037	13.560	-0.125	-0.125	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.032	0.031	16.856	-0.249	-0.249	0.000	0.000	0.000	0.000
87	A	90	THR	0	0.009	-0.010	18.266	0.321	0.321	0.000	0.000	0.000	0.000
88	A	91	MET	0	0.055	0.007	13.610	-1.516	-1.516	0.000	0.000	0.000	0.000
89	A	92	THR	0	0.011	0.019	14.064	-1.568	-1.568	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.758	-0.828	14.205	-17.951	-17.951	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.023	0.008	10.332	-1.744	-1.744	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.754	-0.846	9.735	-28.115	-28.115	0.000	0.000	0.000	0.000
93	A	96	GLN	0	-0.043	-0.024	9.085	-2.671	-2.671	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.023	-0.012	9.196	-1.699	-1.699	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.025	0.017	5.557	-3.791	-3.791	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.062	-0.025	4.489	-11.463	-11.366	-0.001	-0.008	-0.087	0.000
97	A	100	LEU	0	-0.050	-0.024	6.383	-0.197	-0.197	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.028	0.007	1.754	-42.094	-44.563	13.045	-5.606	-4.971	-0.072
99	A	102	ILE	0	0.033	0.028	3.903	5.290	5.557	-0.001	-0.016	-0.250	0.000
100	A	103	ALA	0	0.010	0.004	3.459	-4.835	-4.309	0.008	-0.105	-0.429	0.000
101	A	104	VAL	0	-0.022	-0.011	4.542	-1.291	-1.186	-0.001	-0.005	-0.099	0.000
102	A	105	ILE	0	0.013	0.028	7.063	0.745	0.745	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.001	0.002	9.904	0.856	0.856	0.000	0.000	0.000	0.000
104	A	107	MET	0	0.017	0.004	12.368	-0.093	-0.093	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.760	-0.835	16.351	-12.717	-12.717	0.000	0.000	0.000	0.000
106	A	109	CYS	0	-0.074	-0.035	17.978	-0.550	-0.550	0.000	0.000	0.000	0.000
107	A	110	THR	0	-0.040	-0.045	20.669	0.597	0.597	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.858	0.929	24.441	9.740	9.740	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.763	0.864	25.215	11.824	11.824	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.885	-0.934	26.829	-10.426	-10.426	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.812	0.879	19.614	14.664	14.664	0.000	0.000	0.000	0.000
112	A	115	HIS	0	-0.045	-0.027	24.373	0.064	0.064	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.811	-0.894	20.844	-14.305	-14.305	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.024	-0.004	24.274	0.045	0.045	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.063	-0.011	20.487	0.228	0.228	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.775	-0.855	24.212	-12.560	-12.560	0.000	0.000	0.000	0.000
117	A	120	ILE	0	0.050	0.008	19.445	-0.527	-0.527	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.020	0.011	20.099	-0.806	-0.806	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.052	-0.072	19.680	-0.745	-0.745	0.000	0.000	0.000	0.000
120	A	123	PHE	0	0.002	0.015	16.151	-0.792	-0.792	0.000	0.000	0.000	0.000
121	A	124	ILE	0	0.010	0.004	14.975	-1.172	-1.172	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.924	0.953	14.703	12.759	12.759	0.000	0.000	0.000	0.000
123	A	126	GLN	0	-0.010	-0.001	15.328	-1.154	-1.154	0.000	0.000	0.000	0.000
124	A	127	VAL	0	-0.013	-0.007	10.750	-1.297	-1.297	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.822	0.890	8.472	24.595	24.595	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.944	-0.960	11.070	-20.565	-20.565	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.764	0.885	10.304	23.348	23.348	0.000	0.000	0.000	0.000
128	A	131	TYR	0	-0.092	-0.093	6.089	-3.731	-3.731	0.000	0.000	0.000	0.000
129	A	132	PRO	0	0.060	0.041	7.514	-1.653	-1.653	0.000	0.000	0.000	0.000
130	A	133	ASN	0	-0.093	-0.053	3.583	3.089	3.356	0.005	-0.047	-0.224	0.000
131	A	134	GLN	0	-0.062	-0.017	3.166	-16.096	-14.315	0.075	-0.704	-1.152	-0.006
132	A	135	LEU	0	-0.010	0.004	4.804	5.838	5.910	-0.001	-0.010	-0.061	0.000
133	A	136	LEU	0	0.010	-0.005	7.176	-0.837	-0.837	0.000	0.000	0.000	0.000
134	A	137	MET	0	-0.010	-0.017	10.481	1.075	1.075	0.000	0.000	0.000	0.000
135	A	138	ALA	0	0.033	0.005	13.183	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.785	-0.860	16.822	-15.841	-15.841	0.000	0.000	0.000	0.000
137	A	140	ILE	0	-0.031	-0.017	19.145	0.306	0.306	0.000	0.000	0.000	0.000
138	A	141	SER	0	-0.042	-0.054	22.440	0.282	0.282	0.000	0.000	0.000	0.000
139	A	142	THR	0	-0.015	-0.030	26.015	0.463	0.463	0.000	0.000	0.000	0.000
140	A	143	PHE	0	0.052	0.001	25.870	-0.355	-0.355	0.000	0.000	0.000	0.000
141	A	144	ASP	-1	-0.901	-0.952	26.132	-10.712	-10.712	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.652	-0.772	24.202	-11.628	-11.628	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.020	0.013	21.793	-0.573	-0.573	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.009	-0.005	21.678	-0.536	-0.536	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.004	-0.003	22.904	-0.361	-0.361	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.018	0.002	18.633	-0.446	-0.446	0.000	0.000	0.000	0.000
147	A	150	HIS	0	-0.008	-0.012	18.009	-1.184	-1.184	0.000	0.000	0.000	0.000
148	A	151	GLN	0	-0.034	-0.018	18.823	-0.572	-0.572	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.061	-0.017	18.836	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.000	0.004	15.597	-0.640	-0.640	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.057	-0.019	13.740	-1.497	-1.497	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.824	-0.892	9.968	-24.428	-24.428	0.000	0.000	0.000	0.000
153	A	156	PHE	0	0.019	-0.011	9.041	0.861	0.861	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.020	0.025	14.162	-0.247	-0.247	0.000	0.000	0.000	0.000
155	A	158	GLY	0	0.063	0.030	17.570	0.212	0.212	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.023	-0.028	18.634	0.171	0.171	0.000	0.000	0.000	0.000
157	A	160	THR	0	-0.076	-0.055	19.814	0.740	0.740	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.011	0.008	22.192	0.331	0.331	0.000	0.000	0.000	0.000
159	A	162	SER	0	-0.047	-0.038	24.663	0.506	0.506	0.000	0.000	0.000	0.000
160	A	163	GLY	0	-0.046	-0.023	27.281	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	164	TYR	0	-0.069	-0.036	26.765	0.215	0.215	0.000	0.000	0.000	0.000
162	A	165	THR	0	0.016	0.016	27.640	-0.041	-0.041	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.042	0.005	30.440	0.148	0.148	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.043	-0.054	28.083	0.333	0.333	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.012	0.007	29.728	0.037	0.037	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.864	0.934	31.117	9.288	9.288	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.006	-0.015	32.250	-0.129	-0.129	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.940	-0.963	34.811	-8.186	-8.186	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.021	0.008	33.506	-0.296	-0.296	0.000	0.000	0.000	0.000
170	A	173	GLY	0	0.043	0.028	31.734	0.109	0.109	0.000	0.000	0.000	0.000
171	A	174	PRO	0	0.038	0.027	27.370	-0.098	-0.098	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.817	-0.905	27.434	-9.537	-9.537	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.003	-0.027	27.671	-0.231	-0.231	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.021	0.023	28.852	-0.077	-0.077	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.016	0.013	25.424	-0.072	-0.072	0.000	0.000	0.000	0.000
176	A	179	ILE	0	0.029	0.002	23.286	-0.278	-0.278	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.842	-0.900	24.892	-9.360	-9.360	0.000	0.000	0.000	0.000
178	A	181	ALA	0	-0.015	-0.006	27.205	-0.052	-0.052	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.011	-0.016	22.207	-0.074	-0.074	0.000	0.000	0.000	0.000
180	A	183	CYS	0	-0.020	-0.009	22.850	-0.386	-0.386	0.000	0.000	0.000	0.000
181	A	184	LYS	1	0.837	0.902	23.895	9.217	9.217	0.000	0.000	0.000	0.000
182	A	185	ALA	0	-0.055	-0.016	24.972	0.151	0.151	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.022	0.006	23.065	-0.085	-0.085	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.031	-0.007	18.956	-0.552	-0.552	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.001	0.000	15.177	0.245	0.245	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.002	-0.004	16.695	-0.580	-0.580	0.000	0.000	0.000	0.000
187	A	190	ILE	0	-0.001	-0.003	12.766	-0.056	-0.056	0.000	0.000	0.000	0.000
188	A	191	ALA	0	0.007	0.011	17.342	0.153	0.153	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.770	-0.872	17.926	-15.325	-15.325	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.063	0.041	21.339	0.187	0.187	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.840	0.920	24.507	10.047	10.047	0.000	0.000	0.000	0.000
192	A	195	ILE	0	-0.010	0.010	23.101	0.370	0.370	0.000	0.000	0.000	0.000
193	A	196	HIS	0	0.001	-0.017	26.825	-0.303	-0.303	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.028	-0.011	29.605	0.150	0.150	0.000	0.000	0.000	0.000
195	A	198	PRO	0	0.045	0.009	28.309	-0.263	-0.263	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.867	-0.941	29.157	-8.815	-8.815	0.000	0.000	0.000	0.000
197	A	200	GLU	-1	-0.889	-0.943	29.077	-9.319	-9.319	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.027	0.010	24.972	-0.181	-0.181	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.832	0.903	25.792	8.901	8.901	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.972	0.987	27.930	8.797	8.797	0.000	0.000	0.000	0.000
201	A	204	ILE	0	0.008	-0.006	23.496	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.007	-0.001	22.768	-0.596	-0.596	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.856	-0.917	24.454	-9.566	-9.566	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.069	-0.028	25.321	0.175	0.175	0.000	0.000	0.000	0.000
205	A	208	GLY	0	-0.046	-0.006	23.178	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.026	-0.012	19.912	-0.279	-0.279	0.000	0.000	0.000	0.000
207	A	210	ALA	0	-0.042	-0.023	14.979	-0.066	-0.066	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.024	0.009	15.875	-0.548	-0.548	0.000	0.000	0.000	0.000
209	A	212	ILE	0	0.005	0.005	16.983	0.459	0.459	0.000	0.000	0.000	0.000
210	A	213	VAL	0	-0.003	0.004	16.217	-0.327	-0.327	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.004	0.003	19.012	0.578	0.578	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.042	0.013	21.195	-0.465	-0.465	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.046	0.023	22.794	0.169	0.169	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.017	-0.014	26.392	0.240	0.240	0.000	0.000	0.000	0.000
215	A	218	ILE	0	-0.030	-0.010	22.931	0.229	0.229	0.000	0.000	0.000	0.000
216	A	219	THR	0	-0.007	-0.036	22.064	0.272	0.272	0.000	0.000	0.000	0.000
217	A	220	ARG	0	0.044	0.095	24.616	0.063	0.063	0.000	0.000	0.000	0.000
218	A	221	PRO	0	0.058	0.017	28.360	0.297	0.297	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.815	0.891	31.591	9.121	9.121	0.000	0.000	0.000	0.000
220	A	223	GLU	-1	-0.782	-0.888	29.097	-9.984	-9.984	0.000	0.000	0.000	0.000
221	A	224	ILE	0	-0.051	-0.016	29.056	0.276	0.276	0.000	0.000	0.000	0.000
222	A	225	ALA	0	0.008	0.000	33.137	0.254	0.254	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.795	-0.890	35.262	-8.378	-8.378	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.865	0.928	30.105	9.593	9.593	0.000	0.000	0.000	0.000
225	A	228	PHE	0	-0.021	-0.004	35.276	0.178	0.178	0.000	0.000	0.000	0.000
226	A	229	ILE	0	-0.027	-0.022	39.421	0.228	0.228	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.888	-0.962	40.427	-6.983	-6.983	0.000	0.000	0.000	0.000
228	A	231	ALA	0	-0.035	-0.007	41.249	0.152	0.152	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.061	-0.025	43.090	0.151	0.151	0.000	0.000	0.000	0.000
230	A	233	LYS	1	0.847	0.958	43.883	7.096	7.096	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)