FMO DATABASE

FMODB ID: 2J4VR

Calculation Name: 1HYN-P-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HYN

Chain ID: P

ChEMBL ID:

UniProt ID: P02730

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	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	293
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4279413.916256
FMO2-HF: Nuclear repulsion	4165251.282772
FMO2-HF: Total energy	-114162.633484
FMO2-MP2: Total energy	-114499.921425

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(P:56:LYS)

Summations of interaction energy for fragment #1(P:56: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.
-276.49	-271.795	31.157	-15.25	-20.6	-0.106

Interaction energy analysis for fragmet #1(P:56:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.806 / q_NPA : 0.902

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	P	58	TYR	0	-0.011	-0.006	3.881	-6.773	-5.346	-0.015	-0.664	-0.747	0.000
4	P	59	VAL	0	-0.013	-0.012	6.507	4.014	4.014	0.000	0.000	0.000	0.000
5	P	60	GLU	-1	-0.713	-0.823	9.017	-21.872	-21.872	0.000	0.000	0.000	0.000
6	P	61	LEU	0	-0.012	0.001	12.611	1.032	1.032	0.000	0.000	0.000	0.000
7	P	62	GLN	0	-0.021	-0.024	15.696	1.030	1.030	0.000	0.000	0.000	0.000
8	P	63	GLU	-1	-0.738	-0.837	19.262	-13.565	-13.565	0.000	0.000	0.000	0.000
9	P	64	LEU	0	-0.018	0.005	22.583	0.164	0.164	0.000	0.000	0.000	0.000
10	P	65	VAL	0	-0.037	-0.022	25.034	0.187	0.187	0.000	0.000	0.000	0.000
11	P	66	MET	0	0.029	0.016	27.820	0.330	0.330	0.000	0.000	0.000	0.000
12	P	67	ASP	-1	-0.763	-0.874	29.325	-10.303	-10.303	0.000	0.000	0.000	0.000
13	P	68	GLU	-1	-0.890	-0.926	30.223	-9.645	-9.645	0.000	0.000	0.000	0.000
14	P	69	LYS	1	0.741	0.871	32.542	10.139	10.139	0.000	0.000	0.000	0.000
15	P	70	ASN	0	-0.037	-0.033	32.776	0.508	0.508	0.000	0.000	0.000	0.000
16	P	71	GLN	0	-0.026	0.002	34.636	0.157	0.157	0.000	0.000	0.000	0.000
17	P	72	GLU	-1	-0.756	-0.834	32.184	-9.819	-9.819	0.000	0.000	0.000	0.000
18	P	73	LEU	0	-0.025	-0.019	30.119	-0.152	-0.152	0.000	0.000	0.000	0.000
19	P	74	ARG	1	0.799	0.868	26.541	11.416	11.416	0.000	0.000	0.000	0.000
20	P	75	TRP	0	0.000	-0.024	22.645	-0.202	-0.202	0.000	0.000	0.000	0.000
21	P	76	MET	0	-0.033	-0.006	20.167	0.301	0.301	0.000	0.000	0.000	0.000
22	P	77	GLU	-1	-0.775	-0.867	15.872	-19.478	-19.478	0.000	0.000	0.000	0.000
23	P	78	ALA	0	0.009	0.006	17.489	0.385	0.385	0.000	0.000	0.000	0.000
24	P	79	ALA	0	-0.037	-0.024	13.151	-0.189	-0.189	0.000	0.000	0.000	0.000
25	P	80	ARG	1	0.808	0.897	9.313	27.799	27.799	0.000	0.000	0.000	0.000
26	P	81	TRP	0	-0.002	-0.011	7.015	-0.658	-0.658	0.000	0.000	0.000	0.000
27	P	82	VAL	0	0.070	0.037	2.310	-1.940	-0.744	0.999	-0.739	-1.456	-0.006
28	P	83	GLN	0	-0.082	-0.047	1.790	-51.954	-50.353	13.970	-7.122	-8.449	-0.092
29	P	84	LEU	0	-0.053	-0.021	3.310	8.657	9.289	0.006	-0.158	-0.480	-0.001
30	P	85	GLU	-1	-0.675	-0.783	5.236	-25.971	-25.940	-0.001	0.001	-0.030	0.000
31	P	86	GLU	-1	-0.751	-0.884	8.390	-31.042	-31.042	0.000	0.000	0.000	0.000
32	P	87	ASN	0	0.016	-0.012	10.847	-0.147	-0.147	0.000	0.000	0.000	0.000
33	P	88	LEU	0	0.006	0.020	14.544	-0.012	-0.012	0.000	0.000	0.000	0.000
34	P	89	GLY	0	0.040	0.011	17.180	0.669	0.669	0.000	0.000	0.000	0.000
35	P	90	GLU	-1	-0.895	-0.965	20.064	-13.464	-13.464	0.000	0.000	0.000	0.000
36	P	91	ASN	0	-0.047	-0.026	22.075	0.238	0.238	0.000	0.000	0.000	0.000
37	P	92	GLY	0	0.018	0.007	21.085	0.254	0.254	0.000	0.000	0.000	0.000
38	P	93	ALA	0	0.007	0.020	18.755	-0.694	-0.694	0.000	0.000	0.000	0.000
39	P	94	TRP	0	-0.036	-0.027	13.335	-0.319	-0.319	0.000	0.000	0.000	0.000
40	P	95	GLY	0	0.061	0.033	15.202	0.120	0.120	0.000	0.000	0.000	0.000
41	P	96	ARG	1	0.862	0.935	11.436	21.639	21.639	0.000	0.000	0.000	0.000
42	P	97	PRO	0	0.034	0.018	7.457	0.335	0.335	0.000	0.000	0.000	0.000
43	P	98	HIS	1	0.762	0.869	9.120	26.980	26.980	0.000	0.000	0.000	0.000
44	P	99	LEU	0	0.044	0.013	8.093	-3.285	-3.285	0.000	0.000	0.000	0.000
45	P	100	SER	0	-0.005	-0.013	10.003	1.165	1.165	0.000	0.000	0.000	0.000
46	P	101	HIS	0	-0.053	-0.017	11.850	0.992	0.992	0.000	0.000	0.000	0.000
47	P	102	LEU	0	0.060	0.030	14.554	-0.308	-0.308	0.000	0.000	0.000	0.000
48	P	103	THR	0	0.037	0.029	17.900	0.728	0.728	0.000	0.000	0.000	0.000
49	P	104	PHE	0	0.048	0.026	21.386	-0.121	-0.121	0.000	0.000	0.000	0.000
50	P	105	TRP	0	0.031	0.000	23.442	0.072	0.072	0.000	0.000	0.000	0.000
51	P	106	SER	0	-0.011	-0.002	19.808	-0.062	-0.062	0.000	0.000	0.000	0.000
52	P	107	LEU	0	0.059	0.027	16.649	-0.078	-0.078	0.000	0.000	0.000	0.000
53	P	108	LEU	0	-0.050	-0.011	20.530	0.334	0.334	0.000	0.000	0.000	0.000
54	P	109	GLU	-1	-0.842	-0.923	23.840	-10.551	-10.551	0.000	0.000	0.000	0.000
55	P	110	LEU	0	0.041	0.022	16.366	0.212	0.212	0.000	0.000	0.000	0.000
56	P	111	ARG	1	0.830	0.884	21.012	11.680	11.680	0.000	0.000	0.000	0.000
57	P	112	ARG	1	0.825	0.912	22.703	10.692	10.692	0.000	0.000	0.000	0.000
58	P	113	VAL	0	0.003	0.001	22.436	0.277	0.277	0.000	0.000	0.000	0.000
59	P	114	PHE	0	0.041	0.020	16.494	0.119	0.119	0.000	0.000	0.000	0.000
60	P	115	THR	0	-0.026	-0.041	22.322	0.194	0.194	0.000	0.000	0.000	0.000
61	P	116	LYS	1	0.763	0.874	25.008	10.340	10.340	0.000	0.000	0.000	0.000
62	P	117	GLY	0	0.031	0.034	23.387	0.121	0.121	0.000	0.000	0.000	0.000
63	P	118	THR	0	-0.008	-0.022	24.448	0.229	0.229	0.000	0.000	0.000	0.000
64	P	119	VAL	0	-0.058	-0.040	20.918	-0.517	-0.517	0.000	0.000	0.000	0.000
65	P	120	LEU	0	-0.033	-0.009	21.803	0.475	0.475	0.000	0.000	0.000	0.000
66	P	121	LEU	0	0.021	0.003	18.401	-0.507	-0.507	0.000	0.000	0.000	0.000
67	P	122	ASP	-1	-0.823	-0.884	19.249	-12.366	-12.366	0.000	0.000	0.000	0.000
68	P	123	LEU	0	0.037	0.022	21.088	0.485	0.485	0.000	0.000	0.000	0.000
69	P	124	GLN	0	-0.052	-0.026	22.235	-0.159	-0.159	0.000	0.000	0.000	0.000
70	P	125	GLU	-1	-0.848	-0.919	23.189	-10.255	-10.255	0.000	0.000	0.000	0.000
71	P	126	THR	0	0.011	0.001	21.830	-0.341	-0.341	0.000	0.000	0.000	0.000
72	P	127	SER	0	0.007	0.006	22.895	-0.054	-0.054	0.000	0.000	0.000	0.000
73	P	128	LEU	0	0.064	0.027	21.068	0.096	0.096	0.000	0.000	0.000	0.000
74	P	129	ALA	0	0.030	0.011	23.507	0.198	0.198	0.000	0.000	0.000	0.000
75	P	130	GLY	0	0.021	0.026	26.781	0.322	0.322	0.000	0.000	0.000	0.000
76	P	131	VAL	0	0.020	-0.001	21.158	0.189	0.189	0.000	0.000	0.000	0.000
77	P	132	ALA	0	-0.009	-0.003	24.487	0.127	0.127	0.000	0.000	0.000	0.000
78	P	133	ASN	0	-0.024	-0.015	26.214	0.521	0.521	0.000	0.000	0.000	0.000
79	P	134	GLN	0	0.024	-0.004	26.813	0.261	0.261	0.000	0.000	0.000	0.000
80	P	135	LEU	0	-0.021	0.000	23.166	0.089	0.089	0.000	0.000	0.000	0.000
81	P	136	LEU	0	-0.019	0.001	26.312	0.130	0.130	0.000	0.000	0.000	0.000
82	P	137	ASP	-1	-0.793	-0.874	29.441	-8.656	-8.656	0.000	0.000	0.000	0.000
83	P	138	ARG	1	0.800	0.889	27.103	9.801	9.801	0.000	0.000	0.000	0.000
84	P	139	PHE	0	0.024	-0.014	24.948	0.067	0.067	0.000	0.000	0.000	0.000
85	P	140	ILE	0	-0.018	-0.006	29.890	0.211	0.211	0.000	0.000	0.000	0.000
86	P	141	PHE	0	-0.091	-0.039	32.180	0.250	0.250	0.000	0.000	0.000	0.000
87	P	142	GLU	-1	-0.813	-0.879	28.405	-9.911	-9.911	0.000	0.000	0.000	0.000
88	P	143	ASP	-1	-0.945	-0.962	32.653	-8.003	-8.003	0.000	0.000	0.000	0.000
89	P	144	GLN	0	-0.109	-0.055	27.471	0.069	0.069	0.000	0.000	0.000	0.000
90	P	145	ILE	0	-0.053	-0.027	30.522	-0.127	-0.127	0.000	0.000	0.000	0.000
91	P	146	ARG	1	0.720	0.820	33.423	8.198	8.198	0.000	0.000	0.000	0.000
92	P	147	PRO	0	0.018	-0.006	36.379	-0.114	-0.114	0.000	0.000	0.000	0.000
93	P	148	GLN	0	0.020	0.002	37.792	-0.087	-0.087	0.000	0.000	0.000	0.000
94	P	149	ASP	-1	-0.786	-0.870	34.648	-8.267	-8.267	0.000	0.000	0.000	0.000
95	P	150	ARG	1	0.754	0.852	33.149	8.477	8.477	0.000	0.000	0.000	0.000
96	P	151	GLU	-1	-0.845	-0.936	33.486	-8.440	-8.440	0.000	0.000	0.000	0.000
97	P	152	GLU	-1	-0.809	-0.888	34.683	-8.293	-8.293	0.000	0.000	0.000	0.000
98	P	153	LEU	0	0.024	0.010	29.736	-0.293	-0.293	0.000	0.000	0.000	0.000
99	P	154	LEU	0	-0.030	-0.012	29.682	-0.403	-0.403	0.000	0.000	0.000	0.000
100	P	155	ARG	1	0.809	0.875	30.141	8.142	8.142	0.000	0.000	0.000	0.000
101	P	156	ALA	0	0.022	0.011	29.657	-0.181	-0.181	0.000	0.000	0.000	0.000
102	P	157	LEU	0	0.007	0.006	24.246	-0.414	-0.414	0.000	0.000	0.000	0.000
103	P	158	LEU	0	-0.067	-0.012	25.682	-0.511	-0.511	0.000	0.000	0.000	0.000
104	P	159	LEU	0	-0.015	0.020	28.081	0.190	0.190	0.000	0.000	0.000	0.000
105	P	160	LYS	1	0.822	0.887	26.716	9.813	9.813	0.000	0.000	0.000	0.000
106	P	161	HIS	1	0.804	0.885	21.371	13.373	13.373	0.000	0.000	0.000	0.000
107	P	162	SER	0	-0.023	-0.023	21.978	-0.185	-0.185	0.000	0.000	0.000	0.000
108	P	163	HIS	1	0.823	0.883	17.058	16.777	16.777	0.000	0.000	0.000	0.000
109	P	164	ALA	0	0.031	0.010	17.597	0.903	0.903	0.000	0.000	0.000	0.000
110	P	165	GLY	0	0.042	0.027	19.735	0.604	0.604	0.000	0.000	0.000	0.000
111	P	166	GLU	-1	-0.824	-0.891	22.560	-12.432	-12.432	0.000	0.000	0.000	0.000
112	P	167	LEU	0	-0.027	0.000	22.638	0.675	0.675	0.000	0.000	0.000	0.000
113	P	168	GLU	-1	-0.878	-0.945	23.100	-13.234	-13.234	0.000	0.000	0.000	0.000
114	P	169	ALA	0	-0.060	-0.024	26.232	0.541	0.541	0.000	0.000	0.000	0.000
115	P	170	LEU	0	-0.040	-0.019	26.768	0.527	0.527	0.000	0.000	0.000	0.000
116	P	171	GLY	0	-0.016	0.006	28.909	0.459	0.459	0.000	0.000	0.000	0.000
117	P	172	GLY	0	0.058	0.023	27.100	0.369	0.369	0.000	0.000	0.000	0.000
118	P	173	VAL	0	-0.046	-0.041	24.633	0.208	0.208	0.000	0.000	0.000	0.000
119	P	174	LYS	1	0.851	0.918	27.640	9.422	9.422	0.000	0.000	0.000	0.000
120	P	175	PRO	0	0.017	0.009	27.703	-0.160	-0.160	0.000	0.000	0.000	0.000
121	P	176	ALA	0	-0.008	-0.011	28.783	0.414	0.414	0.000	0.000	0.000	0.000
122	P	177	VAL	0	-0.031	-0.006	30.027	-0.372	-0.372	0.000	0.000	0.000	0.000
123	P	178	LEU	0	0.014	0.017	31.310	0.240	0.240	0.000	0.000	0.000	0.000
124	P	179	THR	0	0.004	-0.015	33.388	0.179	0.179	0.000	0.000	0.000	0.000
125	P	180	ARG	1	0.836	0.887	37.028	7.688	7.688	0.000	0.000	0.000	0.000
126	P	181	SER	0	-0.047	-0.040	39.302	0.078	0.078	0.000	0.000	0.000	0.000
127	P	182	GLY	0	-0.029	-0.022	35.941	0.024	0.024	0.000	0.000	0.000	0.000
128	P	183	ASP	-1	-0.873	-0.886	35.704	-8.159	-8.159	0.000	0.000	0.000	0.000
129	P	184	PRO	0	0.000	0.004	33.823	-0.104	-0.104	0.000	0.000	0.000	0.000
130	P	185	SER	0	-0.030	-0.017	34.938	0.319	0.319	0.000	0.000	0.000	0.000
131	P	186	GLN	0	0.002	-0.011	34.200	-0.155	-0.155	0.000	0.000	0.000	0.000
132	P	187	PRO	0	-0.018	0.003	31.238	0.190	0.190	0.000	0.000	0.000	0.000
133	P	188	LEU	0	-0.020	-0.023	34.314	0.180	0.180	0.000	0.000	0.000	0.000
134	P	189	LEU	0	-0.063	-0.024	33.793	0.203	0.203	0.000	0.000	0.000	0.000
135	P	190	PRO	0	-0.023	-0.022	33.702	-0.147	-0.147	0.000	0.000	0.000	0.000
136	P	191	GLN	0	-0.012	-0.011	30.220	-0.351	-0.351	0.000	0.000	0.000	0.000
137	P	192	HIS	0	-0.040	-0.022	26.716	0.492	0.492	0.000	0.000	0.000	0.000
138	P	193	SER	0	0.073	0.047	23.875	-0.166	-0.166	0.000	0.000	0.000	0.000
139	P	194	SER	0	-0.010	-0.008	19.355	0.279	0.279	0.000	0.000	0.000	0.000
140	P	195	LEU	0	0.055	0.013	20.693	-0.013	-0.013	0.000	0.000	0.000	0.000
141	P	196	GLU	-1	-0.785	-0.867	15.676	-16.986	-16.986	0.000	0.000	0.000	0.000
142	P	197	THR	0	-0.006	-0.021	17.819	-0.536	-0.536	0.000	0.000	0.000	0.000
143	P	198	GLN	0	-0.057	-0.048	20.017	0.151	0.151	0.000	0.000	0.000	0.000
144	P	199	LEU	0	-0.007	0.017	18.832	0.334	0.334	0.000	0.000	0.000	0.000
145	P	200	PHE	0	-0.088	-0.050	15.072	-0.826	-0.826	0.000	0.000	0.000	0.000
146	P	201	CYS	0	-0.036	0.000	17.018	-1.085	-1.085	0.000	0.000	0.000	0.000
147	P	202	GLU	-1	-0.950	-0.954	19.220	-12.783	-12.783	0.000	0.000	0.000	0.000
148	P	203	GLN	0	-0.068	-0.042	17.656	-0.301	-0.301	0.000	0.000	0.000	0.000
149	P	204	GLY	0	-0.017	-0.003	20.237	0.822	0.822	0.000	0.000	0.000	0.000
150	P	205	ASP	-1	-0.958	-0.968	19.638	-14.460	-14.460	0.000	0.000	0.000	0.000
151	P	206	GLY	0	-0.014	-0.007	16.874	-0.114	-0.114	0.000	0.000	0.000	0.000
152	P	207	GLY	0	0.005	-0.004	17.777	0.461	0.461	0.000	0.000	0.000	0.000
153	P	208	THR	0	-0.077	-0.023	16.141	0.916	0.916	0.000	0.000	0.000	0.000
154	P	209	GLU	-1	-0.828	-0.910	14.406	-20.987	-20.987	0.000	0.000	0.000	0.000
155	P	210	GLY	0	0.036	0.027	16.921	-0.811	-0.811	0.000	0.000	0.000	0.000
156	P	211	HIS	0	0.041	0.018	15.394	-0.841	-0.841	0.000	0.000	0.000	0.000
157	P	212	SER	0	-0.031	-0.048	12.440	-0.963	-0.963	0.000	0.000	0.000	0.000
158	P	213	PRO	0	-0.001	-0.003	10.801	-2.794	-2.794	0.000	0.000	0.000	0.000
159	P	214	SER	0	0.001	-0.005	10.043	-2.647	-2.647	0.000	0.000	0.000	0.000
160	P	215	GLY	0	0.012	0.012	8.816	-1.371	-1.371	0.000	0.000	0.000	0.000
161	P	216	ILE	0	-0.046	-0.021	3.714	-8.775	-8.526	0.003	-0.052	-0.199	0.000
162	P	217	LEU	0	0.044	0.022	5.158	-8.501	-8.449	-0.001	0.001	-0.051	0.000
163	P	218	GLU	-1	-0.920	-0.943	7.382	-30.519	-30.519	0.000	0.000	0.000	0.000
164	P	219	LYS	1	0.699	0.830	1.953	39.113	40.043	2.121	-1.125	-1.928	-0.016
165	P	220	ILE	0	0.032	0.022	2.631	-17.362	-14.987	0.703	-1.333	-1.745	-0.016
166	P	221	PRO	0	-0.066	-0.029	2.566	2.671	3.539	1.383	-0.549	-1.703	-0.004
167	P	222	PRO	0	-0.006	0.008	5.167	1.271	1.315	-0.001	-0.003	-0.039	0.000
168	P	223	ASP	-1	-0.904	-0.943	8.231	-19.508	-19.508	0.000	0.000	0.000	0.000
169	P	224	SER	0	-0.094	-0.060	5.508	-1.858	-1.858	0.000	0.000	0.000	0.000
170	P	225	GLU	-1	-0.725	-0.816	7.571	-17.869	-17.869	0.000	0.000	0.000	0.000
171	P	226	ALA	0	-0.001	-0.005	7.720	-3.248	-3.248	0.000	0.000	0.000	0.000
172	P	227	THR	0	-0.042	-0.030	9.565	2.284	2.284	0.000	0.000	0.000	0.000
173	P	228	LEU	0	0.017	0.011	11.343	-1.144	-1.144	0.000	0.000	0.000	0.000
174	P	229	VAL	0	-0.033	-0.015	13.281	1.034	1.034	0.000	0.000	0.000	0.000
175	P	230	LEU	0	0.001	0.009	16.018	-0.030	-0.030	0.000	0.000	0.000	0.000
176	P	231	VAL	0	0.018	0.006	19.382	0.276	0.276	0.000	0.000	0.000	0.000
177	P	232	GLY	0	0.017	-0.002	21.879	0.084	0.084	0.000	0.000	0.000	0.000
178	P	233	ARG	1	0.760	0.862	24.798	12.130	12.130	0.000	0.000	0.000	0.000
179	P	234	ALA	0	0.017	0.004	29.147	0.078	0.078	0.000	0.000	0.000	0.000
180	P	235	ASP	-1	-0.792	-0.893	32.413	-8.071	-8.071	0.000	0.000	0.000	0.000
181	P	236	PHE	0	0.001	-0.003	33.989	0.175	0.175	0.000	0.000	0.000	0.000
182	P	237	LEU	0	-0.002	0.029	30.136	0.170	0.170	0.000	0.000	0.000	0.000
183	P	238	GLU	-1	-0.840	-0.917	34.130	-7.898	-7.898	0.000	0.000	0.000	0.000
184	P	239	GLN	0	0.008	0.014	31.285	-0.092	-0.092	0.000	0.000	0.000	0.000
185	P	240	PRO	0	0.007	0.005	26.976	-0.074	-0.074	0.000	0.000	0.000	0.000
186	P	241	VAL	0	-0.012	0.004	26.681	0.177	0.177	0.000	0.000	0.000	0.000
187	P	242	LEU	0	-0.001	0.004	19.166	-0.381	-0.381	0.000	0.000	0.000	0.000
188	P	243	GLY	0	0.018	0.019	22.387	0.464	0.464	0.000	0.000	0.000	0.000
189	P	244	PHE	0	-0.039	-0.031	14.254	-0.499	-0.499	0.000	0.000	0.000	0.000
190	P	245	VAL	0	0.013	0.003	17.878	0.715	0.715	0.000	0.000	0.000	0.000
191	P	246	ARG	1	0.769	0.843	15.108	13.079	13.079	0.000	0.000	0.000	0.000
192	P	247	LEU	0	-0.018	-0.003	16.998	0.747	0.747	0.000	0.000	0.000	0.000
193	P	248	GLN	0	-0.042	-0.028	17.854	0.042	0.042	0.000	0.000	0.000	0.000
194	P	249	GLU	-1	-0.862	-0.939	17.472	-14.428	-14.428	0.000	0.000	0.000	0.000
195	P	250	ALA	0	-0.047	0.002	14.257	0.179	0.179	0.000	0.000	0.000	0.000
196	P	251	ALA	0	0.014	0.003	16.228	0.451	0.451	0.000	0.000	0.000	0.000
197	P	252	GLU	-1	-0.933	-0.963	16.442	-17.203	-17.203	0.000	0.000	0.000	0.000
198	P	253	LEU	0	-0.035	-0.030	17.282	1.048	1.048	0.000	0.000	0.000	0.000
199	P	254	GLU	-1	-0.930	-0.968	18.241	-12.928	-12.928	0.000	0.000	0.000	0.000
200	P	255	ALA	0	-0.016	-0.006	19.441	-0.002	-0.002	0.000	0.000	0.000	0.000
201	P	256	VAL	0	-0.010	0.007	13.237	-0.247	-0.247	0.000	0.000	0.000	0.000
202	P	257	GLU	-1	-0.827	-0.900	13.110	-23.052	-23.052	0.000	0.000	0.000	0.000
203	P	258	LEU	0	-0.027	-0.025	10.790	0.099	0.099	0.000	0.000	0.000	0.000
204	P	259	PRO	0	-0.016	0.006	14.299	0.029	0.029	0.000	0.000	0.000	0.000
205	P	260	VAL	0	0.017	0.001	9.006	-1.008	-1.008	0.000	0.000	0.000	0.000
206	P	261	PRO	0	0.003	-0.004	12.351	0.572	0.572	0.000	0.000	0.000	0.000
207	P	262	ILE	0	0.002	0.010	12.428	-1.350	-1.350	0.000	0.000	0.000	0.000
208	P	263	ARG	1	0.778	0.872	11.791	17.380	17.380	0.000	0.000	0.000	0.000
209	P	264	PHE	0	-0.010	-0.016	10.600	1.216	1.216	0.000	0.000	0.000	0.000
210	P	265	LEU	0	0.002	-0.001	14.186	-0.558	-0.558	0.000	0.000	0.000	0.000
211	P	266	PHE	0	-0.014	-0.010	13.124	0.495	0.495	0.000	0.000	0.000	0.000
212	P	267	VAL	0	0.005	0.006	17.556	-0.155	-0.155	0.000	0.000	0.000	0.000
213	P	268	LEU	0	-0.015	-0.002	18.382	0.468	0.468	0.000	0.000	0.000	0.000
214	P	269	LEU	0	0.035	0.017	22.391	0.022	0.022	0.000	0.000	0.000	0.000
215	P	270	GLY	0	0.078	0.023	26.143	0.038	0.038	0.000	0.000	0.000	0.000
216	P	271	PRO	0	-0.008	0.035	29.411	-0.077	-0.077	0.000	0.000	0.000	0.000
217	P	272	GLU	-1	-0.766	-0.867	31.010	-9.587	-9.587	0.000	0.000	0.000	0.000
218	P	273	ALA	0	0.001	-0.014	31.686	0.333	0.333	0.000	0.000	0.000	0.000
219	P	274	PRO	0	-0.011	-0.015	31.580	-0.279	-0.279	0.000	0.000	0.000	0.000
220	P	275	HIS	0	-0.051	-0.020	31.117	-0.247	-0.247	0.000	0.000	0.000	0.000
221	P	276	ILE	0	-0.010	-0.001	25.605	-0.212	-0.212	0.000	0.000	0.000	0.000
222	P	277	ASP	-1	-0.837	-0.907	23.616	-13.329	-13.329	0.000	0.000	0.000	0.000
223	P	278	TYR	0	0.015	-0.037	23.282	-0.640	-0.640	0.000	0.000	0.000	0.000
224	P	279	THR	0	0.010	0.003	19.811	-0.338	-0.338	0.000	0.000	0.000	0.000
225	P	280	GLN	0	-0.058	-0.038	19.106	-1.563	-1.563	0.000	0.000	0.000	0.000
226	P	281	LEU	0	-0.020	-0.008	18.630	-0.695	-0.695	0.000	0.000	0.000	0.000
227	P	282	GLY	0	0.042	0.015	17.611	-0.483	-0.483	0.000	0.000	0.000	0.000
228	P	283	ARG	1	0.708	0.805	13.468	19.142	19.142	0.000	0.000	0.000	0.000
229	P	284	ALA	0	-0.014	0.002	13.835	-1.525	-1.525	0.000	0.000	0.000	0.000
230	P	285	ALA	0	0.019	0.004	14.021	-0.743	-0.743	0.000	0.000	0.000	0.000
231	P	286	ALA	0	0.048	0.027	11.104	-0.522	-0.522	0.000	0.000	0.000	0.000
232	P	287	THR	0	-0.028	-0.023	9.463	-2.886	-2.886	0.000	0.000	0.000	0.000
233	P	288	LEU	0	-0.057	-0.023	9.668	-1.083	-1.083	0.000	0.000	0.000	0.000
234	P	289	MET	0	0.005	0.013	8.661	0.376	0.376	0.000	0.000	0.000	0.000
235	P	290	SER	0	-0.016	-0.022	5.622	-2.778	-2.778	0.000	0.000	0.000	0.000
236	P	291	GLU	-1	-0.813	-0.872	5.407	-24.421	-24.421	0.000	0.000	0.000	0.000
237	P	292	ARG	1	0.908	0.950	4.121	29.490	29.806	0.002	-0.090	-0.227	0.000
238	P	293	VAL	0	-0.025	-0.020	6.553	0.696	0.696	0.000	0.000	0.000	0.000
239	P	294	PHE	0	0.070	0.026	10.162	0.977	0.977	0.000	0.000	0.000	0.000
240	P	295	ARG	1	0.811	0.893	1.939	19.387	14.361	11.988	-3.417	-3.546	0.029
241	P	296	ILE	0	-0.018	-0.014	7.384	0.381	0.381	0.000	0.000	0.000	0.000
242	P	297	ASP	-1	-0.784	-0.865	10.210	-14.896	-14.896	0.000	0.000	0.000	0.000
243	P	298	ALA	0	-0.030	-0.012	11.991	0.888	0.888	0.000	0.000	0.000	0.000
244	P	299	TYR	0	-0.086	-0.070	8.246	-0.114	-0.114	0.000	0.000	0.000	0.000
245	P	300	MET	0	-0.074	-0.027	13.453	0.698	0.698	0.000	0.000	0.000	0.000
246	P	301	ALA	0	-0.038	0.000	16.227	0.686	0.686	0.000	0.000	0.000	0.000
247	P	302	GLN	0	-0.010	-0.002	18.559	-0.454	-0.454	0.000	0.000	0.000	0.000
248	P	303	SER	0	-0.059	-0.054	21.904	0.518	0.518	0.000	0.000	0.000	0.000
249	P	304	ARG	1	0.924	0.951	21.422	10.233	10.233	0.000	0.000	0.000	0.000
250	P	305	GLY	0	-0.001	0.007	22.085	-0.231	-0.231	0.000	0.000	0.000	0.000
251	P	306	GLU	-1	-0.755	-0.861	19.194	-11.799	-11.799	0.000	0.000	0.000	0.000
252	P	307	LEU	0	0.008	0.017	16.282	-0.485	-0.485	0.000	0.000	0.000	0.000
253	P	308	LEU	0	0.001	0.003	18.004	-0.473	-0.473	0.000	0.000	0.000	0.000
254	P	309	HIS	0	-0.010	0.005	19.309	0.128	0.128	0.000	0.000	0.000	0.000
255	P	310	SER	0	-0.033	-0.057	14.512	-0.432	-0.432	0.000	0.000	0.000	0.000
256	P	311	LEU	0	-0.029	-0.012	16.248	-0.644	-0.644	0.000	0.000	0.000	0.000
257	P	312	GLU	-1	-0.774	-0.859	17.547	-12.038	-12.038	0.000	0.000	0.000	0.000
258	P	313	GLY	0	0.016	0.013	17.609	-0.019	-0.019	0.000	0.000	0.000	0.000
259	P	314	PHE	0	-0.019	-0.015	11.707	-0.546	-0.546	0.000	0.000	0.000	0.000
260	P	315	LEU	0	-0.033	-0.011	15.965	-0.251	-0.251	0.000	0.000	0.000	0.000
261	P	316	ASP	-1	-0.903	-0.948	19.306	-12.223	-12.223	0.000	0.000	0.000	0.000
262	P	317	CYS	0	-0.151	-0.060	16.239	0.218	0.218	0.000	0.000	0.000	0.000
263	P	318	SER	0	-0.024	-0.018	17.054	-1.138	-1.138	0.000	0.000	0.000	0.000
264	P	319	LEU	0	-0.041	-0.035	18.033	0.736	0.736	0.000	0.000	0.000	0.000
265	P	320	VAL	0	-0.018	-0.006	19.412	-0.451	-0.451	0.000	0.000	0.000	0.000
266	P	321	LEU	0	0.004	0.011	21.063	0.457	0.457	0.000	0.000	0.000	0.000
267	P	322	PRO	0	-0.026	-0.009	22.778	-0.048	-0.048	0.000	0.000	0.000	0.000
268	P	323	PRO	0	0.007	-0.016	26.065	-0.151	-0.151	0.000	0.000	0.000	0.000
269	P	324	THR	0	-0.034	-0.012	25.972	0.324	0.324	0.000	0.000	0.000	0.000
270	P	325	ASP	-1	-0.886	-0.945	27.834	-10.146	-10.146	0.000	0.000	0.000	0.000
271	P	326	ALA	0	-0.022	0.001	27.360	0.062	0.062	0.000	0.000	0.000	0.000
272	P	327	PRO	0	0.020	-0.004	26.709	-0.358	-0.358	0.000	0.000	0.000	0.000
273	P	328	SER	0	0.058	0.026	22.338	-0.228	-0.228	0.000	0.000	0.000	0.000
274	P	329	GLU	-1	-0.917	-0.949	19.807	-14.937	-14.937	0.000	0.000	0.000	0.000
275	P	330	GLN	0	-0.005	-0.013	20.849	-0.211	-0.211	0.000	0.000	0.000	0.000
276	P	331	ALA	0	0.008	0.014	23.124	-0.107	-0.107	0.000	0.000	0.000	0.000
277	P	332	LEU	0	0.038	0.024	17.514	-0.180	-0.180	0.000	0.000	0.000	0.000
278	P	333	LEU	0	-0.001	-0.012	17.775	-0.729	-0.729	0.000	0.000	0.000	0.000
279	P	334	SER	0	-0.096	-0.052	19.640	0.003	0.003	0.000	0.000	0.000	0.000
280	P	335	LEU	0	0.042	0.019	17.956	0.194	0.194	0.000	0.000	0.000	0.000
281	P	336	VAL	0	-0.018	0.008	15.811	-0.393	-0.393	0.000	0.000	0.000	0.000
282	P	337	PRO	0	-0.044	-0.030	17.270	-0.426	-0.426	0.000	0.000	0.000	0.000
283	P	338	VAL	0	0.034	0.015	19.949	0.107	0.107	0.000	0.000	0.000	0.000
284	P	339	GLN	0	0.069	0.021	12.285	0.097	0.097	0.000	0.000	0.000	0.000
285	P	340	ARG	1	0.929	0.974	15.348	16.413	16.413	0.000	0.000	0.000	0.000
286	P	341	GLU	-1	-0.829	-0.902	16.390	-13.515	-13.515	0.000	0.000	0.000	0.000
287	P	342	LEU	0	-0.011	-0.001	17.529	0.259	0.259	0.000	0.000	0.000	0.000
288	P	343	LEU	0	0.018	0.016	10.337	-0.140	-0.140	0.000	0.000	0.000	0.000
289	P	344	ARG	1	0.909	0.947	14.064	14.031	14.031	0.000	0.000	0.000	0.000
290	P	345	ARG	1	0.831	0.897	16.188	13.225	13.225	0.000	0.000	0.000	0.000
291	P	346	ARG	1	0.899	0.934	12.242	17.728	17.728	0.000	0.000	0.000	0.000
292	P	347	TYR	0	-0.029	0.000	7.636	-0.852	-0.852	0.000	0.000	0.000	0.000
293	P	348	GLN	0	-0.088	-0.019	13.828	1.037	1.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:56:LYS)