FMO DATABASE

FMODB ID: 1N95Z

Calculation Name: 2PQG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PQG

Chain ID: A

ChEMBL ID:

UniProt ID: P25891

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:

Apendix: None

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	263
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3475936.167966
FMO2-HF: Nuclear repulsion	3372330.384138
FMO2-HF: Total energy	-103605.783828
FMO2-MP2: Total energy	-103906.410387

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:22:LYS)

Summations of interaction energy for fragment #1(A:22: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.
-7.475	-7.64	32.439	-14.611	-17.661	-0.143

Interaction energy analysis for fragmet #1(A:22:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.933

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	24	THR	0	-0.002	-0.002	3.826	-1.402	0.566	-0.014	-1.041	-0.912	0.002
4	A	25	GLH	0	-0.060	-0.050	5.816	1.951	1.951	0.000	0.000	0.000	0.000
5	A	26	ILE	0	0.021	0.002	9.226	0.022	0.022	0.000	0.000	0.000	0.000
6	A	27	PHE	0	-0.005	0.007	12.098	0.551	0.551	0.000	0.000	0.000	0.000
7	A	28	PRO	0	0.011	0.016	15.274	0.049	0.049	0.000	0.000	0.000	0.000
8	A	29	VAL	0	0.060	0.024	17.829	0.561	0.561	0.000	0.000	0.000	0.000
9	A	30	GLU	-1	-0.842	-0.937	19.982	-10.265	-10.265	0.000	0.000	0.000	0.000
10	A	31	ASP	-1	-0.866	-0.920	21.992	-10.682	-10.682	0.000	0.000	0.000	0.000
11	A	32	ALA	0	-0.017	-0.019	23.693	-0.222	-0.222	0.000	0.000	0.000	0.000
12	A	33	ASN	0	-0.054	-0.029	25.829	0.354	0.354	0.000	0.000	0.000	0.000
13	A	34	TYR	0	0.006	0.008	16.175	-0.279	-0.279	0.000	0.000	0.000	0.000
14	A	35	PRO	0	-0.011	-0.007	22.128	-0.192	-0.192	0.000	0.000	0.000	0.000
15	A	36	TYR	0	0.000	-0.019	18.296	-0.498	-0.498	0.000	0.000	0.000	0.000
16	A	37	SER	0	-0.022	-0.052	19.221	-0.755	-0.755	0.000	0.000	0.000	0.000
17	A	38	ALA	0	-0.008	0.007	19.967	-0.429	-0.429	0.000	0.000	0.000	0.000
18	A	39	PHE	0	0.009	0.015	11.638	-0.884	-0.884	0.000	0.000	0.000	0.000
19	A	40	ILE	0	-0.002	0.000	14.907	-1.020	-1.020	0.000	0.000	0.000	0.000
20	A	41	ALA	0	-0.021	-0.006	15.546	-0.878	-0.878	0.000	0.000	0.000	0.000
21	A	42	SER	0	-0.014	-0.001	13.769	-0.345	-0.345	0.000	0.000	0.000	0.000
22	A	43	VAL	0	0.026	0.003	9.830	-1.310	-1.310	0.000	0.000	0.000	0.000
23	A	44	ARG	1	0.819	0.879	11.369	13.917	13.917	0.000	0.000	0.000	0.000
24	A	45	LYS	1	0.888	0.951	13.174	18.403	18.403	0.000	0.000	0.000	0.000
25	A	46	ASP	-1	-0.794	-0.857	9.085	-22.642	-22.642	0.000	0.000	0.000	0.000
26	A	47	VAL	0	0.029	0.005	8.516	-2.462	-2.462	0.000	0.000	0.000	0.000
27	A	48	ILE	0	0.024	-0.007	9.696	-0.929	-0.929	0.000	0.000	0.000	0.000
28	A	49	LYS	1	0.841	0.932	9.918	23.624	23.624	0.000	0.000	0.000	0.000
29	A	50	HIS	0	-0.068	-0.037	6.033	-4.377	-4.377	0.000	0.000	0.000	0.000
30	A	51	CYS	0	-0.092	-0.013	9.724	-0.522	-0.522	0.000	0.000	0.000	0.000
31	A	52	THR	0	-0.027	-0.014	12.895	0.475	0.475	0.000	0.000	0.000	0.000
32	A	53	ASP	-1	-0.915	-0.954	16.155	-14.043	-14.043	0.000	0.000	0.000	0.000
33	A	54	HIS	0	-0.001	0.001	19.784	0.012	0.012	0.000	0.000	0.000	0.000
34	A	55	LYS	1	1.024	0.994	21.882	12.083	12.083	0.000	0.000	0.000	0.000
35	A	56	GLY	0	0.029	0.009	25.640	0.073	0.073	0.000	0.000	0.000	0.000
36	A	57	ILE	0	-0.044	-0.021	21.814	0.318	0.318	0.000	0.000	0.000	0.000
37	A	58	PHE	0	-0.020	-0.006	23.173	-0.228	-0.228	0.000	0.000	0.000	0.000
38	A	59	GLN	0	-0.028	-0.003	19.679	-0.206	-0.206	0.000	0.000	0.000	0.000
39	A	60	PRO	0	0.022	0.009	15.855	-0.144	-0.144	0.000	0.000	0.000	0.000
40	A	61	VAL	0	-0.011	0.006	16.325	0.058	0.058	0.000	0.000	0.000	0.000
41	A	62	LEU	0	0.029	0.008	11.223	-1.077	-1.077	0.000	0.000	0.000	0.000
42	A	63	PRO	0	0.029	0.009	8.376	0.981	0.981	0.000	0.000	0.000	0.000
43	A	64	PRO	0	-0.020	-0.007	10.832	0.741	0.741	0.000	0.000	0.000	0.000
44	A	65	GLU	-1	-0.829	-0.896	10.557	-22.056	-22.056	0.000	0.000	0.000	0.000
45	A	66	LYS	1	0.837	0.906	8.372	33.012	33.012	0.000	0.000	0.000	0.000
46	A	67	LYS	1	0.965	0.977	11.568	17.464	17.464	0.000	0.000	0.000	0.000
47	A	68	VAL	0	0.009	-0.003	7.725	1.235	1.235	0.000	0.000	0.000	0.000
48	A	69	PRO	0	0.012	0.024	6.665	-2.466	-2.466	0.000	0.000	0.000	0.000
49	A	70	GLU	-1	-0.778	-0.873	4.210	-43.701	-43.152	-0.001	-0.242	-0.306	-0.001
50	A	71	LEU	0	-0.039	-0.022	2.019	-46.332	-44.017	8.850	-5.268	-5.897	-0.070
51	A	72	TRP	0	0.038	-0.001	1.844	12.761	11.476	9.355	-2.508	-5.563	-0.001
52	A	73	LEU	0	0.048	0.037	1.829	-11.730	-16.665	14.156	-5.233	-3.988	-0.071
53	A	74	TYR	0	0.002	-0.010	3.612	2.246	3.381	0.095	-0.316	-0.913	-0.002
54	A	75	THR	0	0.035	0.011	5.116	0.878	0.869	-0.001	-0.001	0.011	0.000
55	A	76	GLU	-1	-0.821	-0.890	8.733	-16.601	-16.601	0.000	0.000	0.000	0.000
56	A	77	LEU	0	-0.003	0.004	10.752	0.631	0.631	0.000	0.000	0.000	0.000
57	A	78	LYS	1	0.867	0.911	13.739	16.289	16.289	0.000	0.000	0.000	0.000
58	A	79	THR	0	-0.068	-0.059	16.969	0.247	0.247	0.000	0.000	0.000	0.000
59	A	80	ARG	1	0.954	0.993	20.721	9.388	9.388	0.000	0.000	0.000	0.000
60	A	81	THR	0	-0.072	-0.037	22.809	0.332	0.332	0.000	0.000	0.000	0.000
61	A	82	SER	0	0.033	0.006	20.194	-0.206	-0.206	0.000	0.000	0.000	0.000
62	A	83	SER	0	-0.053	-0.035	14.573	0.048	0.048	0.000	0.000	0.000	0.000
63	A	84	ILE	0	0.021	0.028	13.859	0.213	0.213	0.000	0.000	0.000	0.000
64	A	85	THR	0	-0.030	-0.013	7.318	-0.232	-0.232	0.000	0.000	0.000	0.000
65	A	86	LEU	0	-0.037	-0.017	9.493	0.512	0.512	0.000	0.000	0.000	0.000
66	A	87	ALA	0	0.029	0.015	6.545	-1.849	-1.849	0.000	0.000	0.000	0.000
67	A	88	ILE	0	0.008	-0.012	6.247	1.682	1.682	0.000	0.000	0.000	0.000
68	A	89	ARG	1	0.803	0.882	5.945	22.021	22.021	0.000	0.000	0.000	0.000
69	A	90	MET	0	0.004	0.005	4.678	3.169	3.266	-0.001	-0.002	-0.093	0.000
70	A	91	ASP	-1	-0.737	-0.826	7.498	-25.568	-25.568	0.000	0.000	0.000	0.000
71	A	92	ASN	0	-0.010	-0.030	10.272	1.673	1.673	0.000	0.000	0.000	0.000
72	A	93	LEU	0	0.000	0.004	9.563	1.831	1.831	0.000	0.000	0.000	0.000
73	A	94	TYR	0	-0.039	-0.033	11.468	1.535	1.535	0.000	0.000	0.000	0.000
74	A	95	LEU	0	0.000	-0.006	10.793	-1.591	-1.591	0.000	0.000	0.000	0.000
75	A	96	VAL	0	-0.034	-0.007	9.869	0.710	0.710	0.000	0.000	0.000	0.000
76	A	97	GLY	0	0.053	0.012	11.027	1.196	1.196	0.000	0.000	0.000	0.000
77	A	98	PHE	0	-0.033	-0.010	11.101	-0.828	-0.828	0.000	0.000	0.000	0.000
78	A	99	ARG	1	0.973	1.007	9.857	18.830	18.830	0.000	0.000	0.000	0.000
79	A	100	THR	0	0.013	0.001	12.412	0.101	0.101	0.000	0.000	0.000	0.000
80	A	101	PRO	0	0.060	0.019	14.785	-0.641	-0.641	0.000	0.000	0.000	0.000
81	A	102	GLY	0	-0.027	-0.010	16.739	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	103	GLY	0	-0.045	-0.017	14.093	0.039	0.039	0.000	0.000	0.000	0.000
83	A	104	VAL	0	-0.009	0.003	15.053	-0.263	-0.263	0.000	0.000	0.000	0.000
84	A	105	TRP	0	0.030	0.020	7.159	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	106	TRP	0	-0.006	-0.013	13.852	0.976	0.976	0.000	0.000	0.000	0.000
86	A	107	GLU	-1	-0.726	-0.858	12.822	-21.180	-21.180	0.000	0.000	0.000	0.000
87	A	108	PHE	0	-0.028	-0.018	14.973	1.079	1.079	0.000	0.000	0.000	0.000
88	A	109	GLY	0	0.005	0.003	17.254	-0.689	-0.689	0.000	0.000	0.000	0.000
89	A	110	LYS	1	0.823	0.910	19.915	13.070	13.070	0.000	0.000	0.000	0.000
90	A	111	ASP	-1	-0.822	-0.928	22.315	-12.499	-12.499	0.000	0.000	0.000	0.000
91	A	112	GLY	0	-0.017	-0.008	23.334	0.351	0.351	0.000	0.000	0.000	0.000
92	A	113	ASP	-1	-0.865	-0.909	19.560	-13.822	-13.822	0.000	0.000	0.000	0.000
93	A	114	THR	0	-0.028	-0.030	15.737	0.030	0.030	0.000	0.000	0.000	0.000
94	A	115	HIS	1	0.799	0.894	14.156	16.659	16.659	0.000	0.000	0.000	0.000
95	A	116	LEU	0	-0.018	-0.016	10.205	-0.832	-0.832	0.000	0.000	0.000	0.000
96	A	117	LEU	0	-0.059	-0.022	8.633	-2.400	-2.400	0.000	0.000	0.000	0.000
97	A	118	GLY	0	0.053	0.024	9.622	1.145	1.145	0.000	0.000	0.000	0.000
98	A	119	ASP	-1	-0.927	-0.978	10.364	-22.782	-22.782	0.000	0.000	0.000	0.000
99	A	120	ASN	0	-0.051	-0.024	13.383	0.881	0.881	0.000	0.000	0.000	0.000
100	A	121	PRO	0	-0.018	0.008	13.747	0.796	0.796	0.000	0.000	0.000	0.000
101	A	122	ARG	1	0.929	0.953	15.698	13.551	13.551	0.000	0.000	0.000	0.000
102	A	123	TRP	0	-0.010	0.007	16.770	-0.786	-0.786	0.000	0.000	0.000	0.000
103	A	124	LEU	0	-0.065	-0.038	17.530	0.631	0.631	0.000	0.000	0.000	0.000
104	A	125	GLY	0	0.001	0.013	20.925	0.583	0.583	0.000	0.000	0.000	0.000
105	A	126	PHE	0	0.012	0.007	21.257	0.351	0.351	0.000	0.000	0.000	0.000
106	A	127	GLY	0	0.030	0.011	20.318	-0.634	-0.634	0.000	0.000	0.000	0.000
107	A	128	GLY	0	0.054	0.001	17.965	0.223	0.223	0.000	0.000	0.000	0.000
108	A	129	ARG	1	0.943	0.997	19.012	13.980	13.980	0.000	0.000	0.000	0.000
109	A	130	TYR	0	0.045	-0.024	19.639	0.438	0.438	0.000	0.000	0.000	0.000
110	A	131	GLN	0	-0.042	-0.041	23.441	-0.039	-0.039	0.000	0.000	0.000	0.000
111	A	132	ASP	-1	-0.852	-0.918	22.675	-12.304	-12.304	0.000	0.000	0.000	0.000
112	A	133	LEU	0	-0.109	-0.037	19.842	0.254	0.254	0.000	0.000	0.000	0.000
113	A	134	ILE	0	0.012	-0.001	24.510	0.208	0.208	0.000	0.000	0.000	0.000
114	A	135	GLY	0	0.011	0.018	27.449	0.376	0.376	0.000	0.000	0.000	0.000
115	A	136	ASN	0	-0.023	-0.033	29.142	-0.250	-0.250	0.000	0.000	0.000	0.000
116	A	137	LYS	1	0.967	0.995	30.703	8.807	8.807	0.000	0.000	0.000	0.000
117	A	138	GLY	0	0.040	0.026	29.252	-0.320	-0.320	0.000	0.000	0.000	0.000
118	A	139	LEU	0	0.023	-0.001	23.179	0.018	0.018	0.000	0.000	0.000	0.000
119	A	140	GLU	-1	-0.896	-0.940	27.126	-9.481	-9.481	0.000	0.000	0.000	0.000
120	A	141	THR	0	-0.098	-0.058	29.471	0.183	0.183	0.000	0.000	0.000	0.000
121	A	142	VAL	0	-0.016	0.002	23.472	0.065	0.065	0.000	0.000	0.000	0.000
122	A	143	THR	0	-0.022	-0.004	26.668	-0.158	-0.158	0.000	0.000	0.000	0.000
123	A	144	MET	0	-0.034	-0.015	22.928	-0.520	-0.520	0.000	0.000	0.000	0.000
124	A	145	GLY	0	0.084	0.024	23.853	0.450	0.450	0.000	0.000	0.000	0.000
125	A	146	ARG	1	0.863	0.922	22.546	10.896	10.896	0.000	0.000	0.000	0.000
126	A	147	ALA	0	0.033	0.017	23.837	-0.207	-0.207	0.000	0.000	0.000	0.000
127	A	148	GLU	-1	-0.788	-0.875	24.864	-9.962	-9.962	0.000	0.000	0.000	0.000
128	A	149	MET	0	-0.012	-0.005	18.158	-0.320	-0.320	0.000	0.000	0.000	0.000
129	A	150	THR	0	-0.018	-0.026	20.699	-0.353	-0.353	0.000	0.000	0.000	0.000
130	A	151	ARG	1	0.900	0.927	22.546	9.422	9.422	0.000	0.000	0.000	0.000
131	A	152	ALA	0	0.024	0.020	20.630	0.007	0.007	0.000	0.000	0.000	0.000
132	A	153	VAL	0	0.001	0.013	16.864	-0.225	-0.225	0.000	0.000	0.000	0.000
133	A	154	ASN	0	0.052	0.024	19.246	-0.384	-0.384	0.000	0.000	0.000	0.000
134	A	155	ASP	-1	-0.813	-0.890	22.061	-10.164	-10.164	0.000	0.000	0.000	0.000
135	A	156	LEU	0	-0.020	-0.012	17.674	0.047	0.047	0.000	0.000	0.000	0.000
136	A	157	ALA	0	-0.049	-0.021	18.179	-0.355	-0.355	0.000	0.000	0.000	0.000
137	A	158	LYS	1	0.876	0.927	19.197	10.298	10.298	0.000	0.000	0.000	0.000
138	A	159	LYS	1	0.825	0.949	19.629	12.802	12.802	0.000	0.000	0.000	0.000
139	A	160	LYS	1	0.954	0.994	21.663	10.096	10.096	0.000	0.000	0.000	0.000
140	A	161	LYS	1	0.930	0.932	24.072	10.425	10.425	0.000	0.000	0.000	0.000
141	A	162	MET	0	-0.040	-0.030	25.211	0.080	0.080	0.000	0.000	0.000	0.000
142	A	163	ALA	0	0.014	-0.008	28.837	-0.169	-0.169	0.000	0.000	0.000	0.000
143	A	164	THR	0	0.013	0.026	31.664	0.090	0.090	0.000	0.000	0.000	0.000
144	A	165	LEU	0	-0.021	-0.025	32.351	-0.171	-0.171	0.000	0.000	0.000	0.000
145	A	166	GLU	-1	-0.862	-0.916	36.166	-7.757	-7.757	0.000	0.000	0.000	0.000
146	A	167	GLU	-1	-0.861	-1.002	39.440	-7.286	-7.286	0.000	0.000	0.000	0.000
147	A	168	GLU	-1	-0.980	-0.977	41.985	-6.681	-6.681	0.000	0.000	0.000	0.000
148	A	169	GLU	-1	-0.934	-0.959	42.025	-6.662	-6.662	0.000	0.000	0.000	0.000
149	A	170	VAL	0	-0.003	-0.004	43.858	0.148	0.148	0.000	0.000	0.000	0.000
150	A	171	GLN	0	0.049	0.010	43.917	-0.143	-0.143	0.000	0.000	0.000	0.000
151	A	172	MET	0	-0.072	-0.029	43.553	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	173	GLN	0	-0.074	-0.052	39.742	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	174	MET	0	-0.088	-0.063	32.980	-0.166	-0.166	0.000	0.000	0.000	0.000
154	A	175	GLN	0	0.014	0.024	37.949	-0.060	-0.060	0.000	0.000	0.000	0.000
155	A	176	MET	0	0.048	0.042	37.092	-0.108	-0.108	0.000	0.000	0.000	0.000
156	A	177	PRO	0	-0.086	0.000	42.981	0.134	0.134	0.000	0.000	0.000	0.000
157	A	178	GLU	-1	-0.856	-0.951	46.465	-5.983	-5.983	0.000	0.000	0.000	0.000
158	A	179	ALA	0	-0.030	0.004	44.124	0.037	0.037	0.000	0.000	0.000	0.000
159	A	180	ALA	0	-0.005	0.008	43.844	-0.175	-0.175	0.000	0.000	0.000	0.000
160	A	181	ASP	-1	-0.909	-0.951	43.466	-6.730	-6.730	0.000	0.000	0.000	0.000
161	A	182	LEU	0	-0.070	-0.035	38.496	-0.198	-0.198	0.000	0.000	0.000	0.000
162	A	183	ALA	0	0.053	0.019	39.113	-0.207	-0.207	0.000	0.000	0.000	0.000
163	A	184	ALA	0	-0.021	-0.013	38.949	-0.194	-0.194	0.000	0.000	0.000	0.000
164	A	185	ALA	0	-0.027	-0.006	37.034	-0.198	-0.198	0.000	0.000	0.000	0.000
165	A	186	ALA	0	-0.012	-0.003	34.511	-0.288	-0.288	0.000	0.000	0.000	0.000
166	A	187	ALA	0	-0.005	-0.005	33.778	-0.278	-0.278	0.000	0.000	0.000	0.000
167	A	188	ALA	0	-0.022	-0.003	34.228	-0.212	-0.212	0.000	0.000	0.000	0.000
168	A	189	ASP	-1	-0.880	-0.925	29.508	-10.122	-10.122	0.000	0.000	0.000	0.000
169	A	190	PRO	0	0.079	0.050	29.174	-0.129	-0.129	0.000	0.000	0.000	0.000
170	A	191	GLN	0	-0.048	-0.034	24.847	-0.192	-0.192	0.000	0.000	0.000	0.000
171	A	192	ALA	0	0.090	0.062	26.007	-0.397	-0.397	0.000	0.000	0.000	0.000
172	A	193	ASP	-1	-0.803	-0.905	26.191	-10.508	-10.508	0.000	0.000	0.000	0.000
173	A	194	THR	0	-0.011	-0.019	21.182	-0.278	-0.278	0.000	0.000	0.000	0.000
174	A	195	LYS	1	0.839	0.907	22.261	9.863	9.863	0.000	0.000	0.000	0.000
175	A	196	SER	0	-0.013	0.000	23.069	-0.335	-0.335	0.000	0.000	0.000	0.000
176	A	197	LYS	1	0.773	0.872	21.517	10.290	10.290	0.000	0.000	0.000	0.000
177	A	198	LEU	0	0.005	-0.008	16.817	-0.410	-0.410	0.000	0.000	0.000	0.000
178	A	199	VAL	0	0.004	0.001	18.616	-0.606	-0.606	0.000	0.000	0.000	0.000
179	A	200	LYS	1	0.867	0.929	21.024	10.519	10.519	0.000	0.000	0.000	0.000
180	A	201	LEU	0	-0.028	-0.013	15.937	-0.144	-0.144	0.000	0.000	0.000	0.000
181	A	202	VAL	0	-0.007	0.012	15.864	-0.659	-0.659	0.000	0.000	0.000	0.000
182	A	203	VAL	0	0.031	0.010	17.020	-0.400	-0.400	0.000	0.000	0.000	0.000
183	A	204	MET	0	0.022	0.024	18.730	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	205	VAL	0	0.011	0.014	12.202	-0.134	-0.134	0.000	0.000	0.000	0.000
185	A	206	CYS	0	-0.018	0.015	11.958	-0.296	-0.296	0.000	0.000	0.000	0.000
186	A	207	GLU	-1	-0.745	-0.848	14.288	-15.142	-15.142	0.000	0.000	0.000	0.000
187	A	208	GLY	0	0.025	0.029	17.247	0.481	0.481	0.000	0.000	0.000	0.000
188	A	209	LEU	0	-0.013	-0.008	11.256	0.231	0.231	0.000	0.000	0.000	0.000
189	A	210	ARG	1	0.833	0.923	15.237	17.232	17.232	0.000	0.000	0.000	0.000
190	A	211	PHE	0	0.032	0.030	17.162	0.509	0.509	0.000	0.000	0.000	0.000
191	A	212	ASN	0	0.012	0.007	20.683	0.272	0.272	0.000	0.000	0.000	0.000
192	A	213	THR	0	0.021	0.000	22.276	0.532	0.532	0.000	0.000	0.000	0.000
193	A	214	VAL	0	0.008	0.021	20.964	0.480	0.480	0.000	0.000	0.000	0.000
194	A	215	SER	0	0.064	0.036	19.793	0.149	0.149	0.000	0.000	0.000	0.000
195	A	216	ARG	1	0.796	0.901	21.678	11.129	11.129	0.000	0.000	0.000	0.000
196	A	217	THR	0	0.001	-0.002	25.281	0.422	0.422	0.000	0.000	0.000	0.000
197	A	218	VAL	0	-0.003	-0.012	21.365	0.274	0.274	0.000	0.000	0.000	0.000
198	A	219	ASP	-1	-0.810	-0.901	23.317	-11.285	-11.285	0.000	0.000	0.000	0.000
199	A	220	ALA	0	-0.021	0.004	24.675	0.264	0.264	0.000	0.000	0.000	0.000
200	A	221	GLY	0	0.028	0.016	27.732	0.312	0.312	0.000	0.000	0.000	0.000
201	A	222	PHE	0	-0.021	0.009	20.766	0.042	0.042	0.000	0.000	0.000	0.000
202	A	223	ASN	0	0.025	-0.002	26.155	-0.300	-0.300	0.000	0.000	0.000	0.000
203	A	224	SER	0	-0.025	-0.002	28.754	0.340	0.340	0.000	0.000	0.000	0.000
204	A	225	GLN	0	0.019	-0.008	30.952	-0.075	-0.075	0.000	0.000	0.000	0.000
205	A	226	HIS	0	-0.014	-0.012	33.426	-0.044	-0.044	0.000	0.000	0.000	0.000
206	A	227	GLY	0	-0.019	0.017	29.143	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	228	VAL	0	-0.020	-0.008	26.655	0.202	0.202	0.000	0.000	0.000	0.000
208	A	229	THR	0	0.017	0.011	27.703	-0.274	-0.274	0.000	0.000	0.000	0.000
209	A	230	LEU	0	-0.011	-0.001	23.736	0.016	0.016	0.000	0.000	0.000	0.000
210	A	231	THR	0	0.062	0.013	28.402	0.160	0.160	0.000	0.000	0.000	0.000
211	A	232	VAL	0	0.066	0.022	30.260	-0.251	-0.251	0.000	0.000	0.000	0.000
212	A	233	THR	0	-0.019	-0.021	31.140	-0.183	-0.183	0.000	0.000	0.000	0.000
213	A	234	GLN	0	0.023	0.024	27.274	0.005	0.005	0.000	0.000	0.000	0.000
214	A	235	GLY	0	0.054	0.032	26.531	-0.429	-0.429	0.000	0.000	0.000	0.000
215	A	236	LYS	1	0.957	0.968	26.734	8.506	8.506	0.000	0.000	0.000	0.000
216	A	237	GLN	0	-0.029	-0.016	26.873	-0.407	-0.407	0.000	0.000	0.000	0.000
217	A	238	VAL	0	0.022	0.017	21.515	-0.373	-0.373	0.000	0.000	0.000	0.000
218	A	239	GLN	0	-0.023	-0.015	22.579	-0.328	-0.328	0.000	0.000	0.000	0.000
219	A	240	LYS	1	0.838	0.915	24.621	11.058	11.058	0.000	0.000	0.000	0.000
220	A	241	TRP	0	0.051	0.041	15.097	0.005	0.005	0.000	0.000	0.000	0.000
221	A	242	ASP	-1	-0.815	-0.913	19.988	-15.592	-15.592	0.000	0.000	0.000	0.000
222	A	243	ARG	1	0.836	0.927	22.127	10.381	10.381	0.000	0.000	0.000	0.000
223	A	244	ILE	0	0.036	0.002	23.365	0.228	0.228	0.000	0.000	0.000	0.000
224	A	245	SER	0	0.019	0.006	20.490	-0.256	-0.256	0.000	0.000	0.000	0.000
225	A	246	LYS	1	0.899	0.955	22.592	13.025	13.025	0.000	0.000	0.000	0.000
226	A	247	ALA	0	0.036	0.026	24.732	0.166	0.166	0.000	0.000	0.000	0.000
227	A	248	ALA	0	-0.023	-0.006	23.377	0.245	0.245	0.000	0.000	0.000	0.000
228	A	249	PHE	0	0.044	-0.004	19.390	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	250	GLU	-1	-0.908	-0.943	25.283	-9.869	-9.869	0.000	0.000	0.000	0.000
230	A	251	TRP	0	-0.023	-0.039	28.435	0.100	0.100	0.000	0.000	0.000	0.000
231	A	252	ALA	0	-0.075	-0.023	26.339	0.244	0.244	0.000	0.000	0.000	0.000
232	A	253	ASP	-1	-0.930	-0.950	28.442	-10.850	-10.850	0.000	0.000	0.000	0.000
233	A	254	HIS	0	-0.005	-0.009	30.751	0.551	0.551	0.000	0.000	0.000	0.000
234	A	255	PRO	0	-0.041	-0.031	32.696	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	256	THR	0	-0.019	-0.013	33.829	0.006	0.006	0.000	0.000	0.000	0.000
236	A	257	ALA	0	0.006	0.023	34.365	0.224	0.224	0.000	0.000	0.000	0.000
237	A	258	VAL	0	0.023	0.017	35.471	-0.142	-0.142	0.000	0.000	0.000	0.000
238	A	259	ILE	0	0.042	0.016	31.144	-0.029	-0.029	0.000	0.000	0.000	0.000
239	A	260	PRO	0	0.086	0.062	34.768	-0.048	-0.048	0.000	0.000	0.000	0.000
240	A	261	ASP	-1	-0.830	-0.933	31.235	-9.636	-9.636	0.000	0.000	0.000	0.000
241	A	262	MET	0	-0.033	-0.002	28.196	-0.329	-0.329	0.000	0.000	0.000	0.000
242	A	263	GLN	0	0.078	0.037	32.366	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	264	LYS	1	0.808	0.900	34.352	9.016	9.016	0.000	0.000	0.000	0.000
244	A	265	LEU	0	-0.088	-0.051	28.931	0.033	0.033	0.000	0.000	0.000	0.000
245	A	266	GLY	0	0.001	0.019	32.515	-0.115	-0.115	0.000	0.000	0.000	0.000
246	A	267	ILE	0	-0.067	-0.036	28.592	-0.100	-0.100	0.000	0.000	0.000	0.000
247	A	268	LYS	1	0.806	0.883	32.865	8.489	8.489	0.000	0.000	0.000	0.000
248	A	269	ASP	-1	-0.785	-0.895	33.421	-9.052	-9.052	0.000	0.000	0.000	0.000
249	A	270	LYS	1	0.922	0.954	28.643	10.435	10.435	0.000	0.000	0.000	0.000
250	A	271	ASN	0	0.024	0.007	29.043	-0.537	-0.537	0.000	0.000	0.000	0.000
251	A	272	GLU	-1	-0.796	-0.878	30.441	-8.960	-8.960	0.000	0.000	0.000	0.000
252	A	273	ALA	0	0.025	0.013	26.927	-0.227	-0.227	0.000	0.000	0.000	0.000
253	A	274	ALA	0	0.014	0.015	25.614	-0.514	-0.514	0.000	0.000	0.000	0.000
254	A	275	ARG	1	0.899	0.952	25.833	9.559	9.559	0.000	0.000	0.000	0.000
255	A	276	ILE	0	-0.020	-0.009	25.277	0.048	0.048	0.000	0.000	0.000	0.000
256	A	277	VAL	0	0.057	0.025	21.413	-0.292	-0.292	0.000	0.000	0.000	0.000
257	A	278	ALA	0	-0.079	-0.041	18.618	0.328	0.328	0.000	0.000	0.000	0.000
258	A	279	LEU	0	0.021	-0.002	13.451	-0.332	-0.332	0.000	0.000	0.000	0.000
259	A	280	VAL	0	-0.001	0.008	17.361	0.237	0.237	0.000	0.000	0.000	0.000
260	A	281	LYS	1	0.859	0.924	16.098	16.313	16.313	0.000	0.000	0.000	0.000
261	A	282	ASN	0	0.005	-0.018	14.350	2.191	2.191	0.000	0.000	0.000	0.000
262	A	283	GLN	0	-0.054	-0.026	16.847	0.255	0.255	0.000	0.000	0.000	0.000
263	A	284	THR	0	-0.018	0.001	15.325	0.325	0.325	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:LYS)