FMO DATABASE

FMODB ID: 72Y1K

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4278415.984894
FMO2-HF: Nuclear repulsion	4164254.535421
FMO2-HF: Total energy	-114161.449474
FMO2-MP2: Total energy	-114498.883877

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.
-226.434	-209.87	6.448	-8.944	-14.067	-0.067

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 : 0.868 / q_NPA : 0.922

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	0.021	0.011	3.833	-6.811	-3.803	-0.022	-1.684	-1.302	-0.004
4	P	59	VAL	0	-0.028	-0.011	6.243	3.357	3.357	0.000	0.000	0.000	0.000
5	P	60	GLU	-1	-0.684	-0.808	9.015	-20.421	-20.421	0.000	0.000	0.000	0.000
6	P	61	LEU	0	-0.016	-0.006	12.324	0.917	0.917	0.000	0.000	0.000	0.000
7	P	62	GLN	0	-0.023	-0.023	15.358	1.054	1.054	0.000	0.000	0.000	0.000
8	P	63	GLU	-1	-0.770	-0.858	18.829	-13.369	-13.369	0.000	0.000	0.000	0.000
9	P	64	LEU	0	-0.037	0.000	22.267	0.131	0.131	0.000	0.000	0.000	0.000
10	P	65	VAL	0	-0.037	-0.034	25.023	0.101	0.101	0.000	0.000	0.000	0.000
11	P	66	MET	0	0.030	0.007	27.564	0.328	0.328	0.000	0.000	0.000	0.000
12	P	67	ASP	-1	-0.778	-0.892	29.630	-10.192	-10.192	0.000	0.000	0.000	0.000
13	P	68	GLU	-1	-0.869	-0.909	30.619	-9.647	-9.647	0.000	0.000	0.000	0.000
14	P	69	LYS	1	0.921	0.968	32.937	9.822	9.822	0.000	0.000	0.000	0.000
15	P	70	ASN	0	-0.082	-0.064	33.072	0.421	0.421	0.000	0.000	0.000	0.000
16	P	71	GLN	0	0.011	0.006	34.776	0.140	0.140	0.000	0.000	0.000	0.000
17	P	72	GLU	-1	-0.817	-0.863	31.928	-9.604	-9.604	0.000	0.000	0.000	0.000
18	P	73	LEU	0	-0.033	-0.021	29.924	-0.155	-0.155	0.000	0.000	0.000	0.000
19	P	74	ARG	1	0.813	0.885	26.345	11.036	11.036	0.000	0.000	0.000	0.000
20	P	75	TRP	0	-0.008	-0.027	22.333	-0.204	-0.204	0.000	0.000	0.000	0.000
21	P	76	MET	0	-0.020	0.008	20.491	0.198	0.198	0.000	0.000	0.000	0.000
22	P	77	GLU	-1	-0.801	-0.900	14.862	-19.400	-19.400	0.000	0.000	0.000	0.000
23	P	78	ALA	0	0.005	-0.003	17.594	0.297	0.297	0.000	0.000	0.000	0.000
24	P	79	ALA	0	-0.025	-0.021	13.881	-0.169	-0.169	0.000	0.000	0.000	0.000
25	P	80	ARG	1	0.815	0.909	10.074	25.835	25.835	0.000	0.000	0.000	0.000
26	P	81	TRP	0	0.007	-0.011	6.900	-0.164	-0.164	0.000	0.000	0.000	0.000
27	P	82	VAL	0	0.085	0.034	2.547	-1.915	-1.024	0.463	-0.311	-1.043	-0.003
28	P	83	GLN	0	-0.132	-0.047	2.440	-27.065	-21.253	1.957	-2.978	-4.791	-0.033
29	P	84	LEU	0	-0.066	-0.040	3.949	6.975	7.345	0.002	-0.071	-0.300	0.000
30	P	85	GLU	-1	-0.669	-0.789	5.885	-23.390	-23.390	0.000	0.000	0.000	0.000
31	P	86	GLU	-1	-0.773	-0.894	8.985	-29.239	-29.239	0.000	0.000	0.000	0.000
32	P	87	ASN	0	0.005	-0.017	11.417	0.069	0.069	0.000	0.000	0.000	0.000
33	P	88	LEU	0	0.004	0.017	15.175	0.119	0.119	0.000	0.000	0.000	0.000
34	P	89	GLY	0	0.042	0.007	17.630	0.583	0.583	0.000	0.000	0.000	0.000
35	P	90	GLU	-1	-0.893	-0.965	20.479	-13.157	-13.157	0.000	0.000	0.000	0.000
36	P	91	ASN	0	-0.042	-0.037	22.911	0.227	0.227	0.000	0.000	0.000	0.000
37	P	92	GLY	0	0.034	0.022	21.349	0.103	0.103	0.000	0.000	0.000	0.000
38	P	93	ALA	0	0.023	0.029	19.263	-0.533	-0.533	0.000	0.000	0.000	0.000
39	P	94	TRP	0	0.001	-0.003	13.832	-0.371	-0.371	0.000	0.000	0.000	0.000
40	P	95	GLY	0	0.037	0.029	15.269	0.340	0.340	0.000	0.000	0.000	0.000
41	P	96	ARG	1	0.883	0.948	12.383	20.694	20.694	0.000	0.000	0.000	0.000
42	P	97	PRO	0	0.034	0.013	7.401	0.248	0.248	0.000	0.000	0.000	0.000
43	P	98	HIS	1	0.762	0.864	9.221	25.410	25.410	0.000	0.000	0.000	0.000
44	P	99	LEU	0	0.022	0.005	8.472	-2.476	-2.476	0.000	0.000	0.000	0.000
45	P	100	SER	0	0.012	0.003	10.323	0.956	0.956	0.000	0.000	0.000	0.000
46	P	101	HIS	0	-0.068	-0.006	12.169	0.550	0.550	0.000	0.000	0.000	0.000
47	P	102	LEU	0	0.061	0.027	14.728	0.047	0.047	0.000	0.000	0.000	0.000
48	P	103	THR	0	0.048	0.026	18.195	0.624	0.624	0.000	0.000	0.000	0.000
49	P	104	PHE	0	0.035	0.007	21.527	-0.129	-0.129	0.000	0.000	0.000	0.000
50	P	105	TRP	0	0.038	-0.006	23.585	0.034	0.034	0.000	0.000	0.000	0.000
51	P	106	SER	0	-0.007	0.011	20.205	-0.032	-0.032	0.000	0.000	0.000	0.000
52	P	107	LEU	0	0.058	0.024	16.961	-0.122	-0.122	0.000	0.000	0.000	0.000
53	P	108	LEU	0	-0.047	-0.004	20.846	0.298	0.298	0.000	0.000	0.000	0.000
54	P	109	GLU	-1	-0.828	-0.923	23.977	-10.542	-10.542	0.000	0.000	0.000	0.000
55	P	110	LEU	0	0.022	0.025	16.607	0.247	0.247	0.000	0.000	0.000	0.000
56	P	111	ARG	1	0.875	0.925	21.286	11.496	11.496	0.000	0.000	0.000	0.000
57	P	112	ARG	1	0.813	0.904	22.534	10.627	10.627	0.000	0.000	0.000	0.000
58	P	113	VAL	0	-0.004	-0.012	22.576	0.276	0.276	0.000	0.000	0.000	0.000
59	P	114	PHE	0	0.030	0.016	16.543	0.098	0.098	0.000	0.000	0.000	0.000
60	P	115	THR	0	-0.034	-0.041	22.449	0.175	0.175	0.000	0.000	0.000	0.000
61	P	116	LYS	1	0.796	0.896	25.104	10.298	10.298	0.000	0.000	0.000	0.000
62	P	117	GLY	0	0.026	0.029	23.693	0.167	0.167	0.000	0.000	0.000	0.000
63	P	118	THR	0	-0.010	-0.003	24.664	0.284	0.284	0.000	0.000	0.000	0.000
64	P	119	VAL	0	-0.053	-0.040	20.848	-0.454	-0.454	0.000	0.000	0.000	0.000
65	P	120	LEU	0	-0.028	-0.006	21.888	0.470	0.470	0.000	0.000	0.000	0.000
66	P	121	LEU	0	-0.006	-0.009	18.550	-0.514	-0.514	0.000	0.000	0.000	0.000
67	P	122	ASP	-1	-0.811	-0.874	18.825	-12.609	-12.609	0.000	0.000	0.000	0.000
68	P	123	LEU	0	0.014	0.006	20.788	0.552	0.552	0.000	0.000	0.000	0.000
69	P	124	GLN	0	-0.029	-0.020	21.745	-0.242	-0.242	0.000	0.000	0.000	0.000
70	P	125	GLU	-1	-0.860	-0.915	22.677	-10.083	-10.083	0.000	0.000	0.000	0.000
71	P	126	THR	0	0.022	0.000	21.343	-0.327	-0.327	0.000	0.000	0.000	0.000
72	P	127	SER	0	0.017	0.009	22.357	-0.099	-0.099	0.000	0.000	0.000	0.000
73	P	128	LEU	0	0.078	0.037	21.138	-0.039	-0.039	0.000	0.000	0.000	0.000
74	P	129	ALA	0	0.030	0.009	23.626	0.189	0.189	0.000	0.000	0.000	0.000
75	P	130	GLY	0	0.016	0.019	26.639	0.311	0.311	0.000	0.000	0.000	0.000
76	P	131	VAL	0	0.029	0.004	21.268	0.190	0.190	0.000	0.000	0.000	0.000
77	P	132	ALA	0	-0.004	-0.001	24.592	0.227	0.227	0.000	0.000	0.000	0.000
78	P	133	ASN	0	-0.024	-0.022	26.580	0.518	0.518	0.000	0.000	0.000	0.000
79	P	134	GLN	0	0.028	0.006	26.606	0.370	0.370	0.000	0.000	0.000	0.000
80	P	135	LEU	0	-0.057	-0.032	23.557	0.111	0.111	0.000	0.000	0.000	0.000
81	P	136	LEU	0	-0.017	-0.013	26.562	0.151	0.151	0.000	0.000	0.000	0.000
82	P	137	ASP	-1	-0.804	-0.877	29.817	-8.582	-8.582	0.000	0.000	0.000	0.000
83	P	138	ARG	1	0.811	0.895	27.460	9.770	9.770	0.000	0.000	0.000	0.000
84	P	139	PHE	0	0.025	-0.009	25.167	0.088	0.088	0.000	0.000	0.000	0.000
85	P	140	ILE	0	-0.002	0.004	30.151	0.181	0.181	0.000	0.000	0.000	0.000
86	P	141	PHE	0	-0.043	-0.007	32.216	0.196	0.196	0.000	0.000	0.000	0.000
87	P	142	GLU	-1	-0.860	-0.899	28.541	-9.821	-9.821	0.000	0.000	0.000	0.000
88	P	143	ASP	-1	-0.934	-0.964	32.766	-7.915	-7.915	0.000	0.000	0.000	0.000
89	P	144	GLN	0	-0.124	-0.068	27.410	0.040	0.040	0.000	0.000	0.000	0.000
90	P	145	ILE	0	-0.067	-0.032	30.702	-0.113	-0.113	0.000	0.000	0.000	0.000
91	P	146	ARG	1	0.753	0.842	33.557	8.153	8.153	0.000	0.000	0.000	0.000
92	P	147	PRO	0	0.014	-0.015	36.355	-0.140	-0.140	0.000	0.000	0.000	0.000
93	P	148	GLN	0	-0.005	-0.005	38.158	-0.074	-0.074	0.000	0.000	0.000	0.000
94	P	149	ASP	-1	-0.772	-0.868	34.753	-8.270	-8.270	0.000	0.000	0.000	0.000
95	P	150	ARG	1	0.801	0.881	33.055	8.563	8.563	0.000	0.000	0.000	0.000
96	P	151	GLU	-1	-0.905	-0.960	33.823	-8.072	-8.072	0.000	0.000	0.000	0.000
97	P	152	GLU	-1	-0.795	-0.886	35.078	-8.194	-8.194	0.000	0.000	0.000	0.000
98	P	153	LEU	0	0.003	-0.002	29.944	-0.283	-0.283	0.000	0.000	0.000	0.000
99	P	154	LEU	0	-0.035	-0.011	29.697	-0.392	-0.392	0.000	0.000	0.000	0.000
100	P	155	ARG	1	0.834	0.887	30.075	8.069	8.069	0.000	0.000	0.000	0.000
101	P	156	ALA	0	0.021	0.011	29.747	-0.171	-0.171	0.000	0.000	0.000	0.000
102	P	157	LEU	0	0.020	0.010	24.503	-0.414	-0.414	0.000	0.000	0.000	0.000
103	P	158	LEU	0	-0.080	-0.028	25.674	-0.473	-0.473	0.000	0.000	0.000	0.000
104	P	159	LEU	0	-0.040	0.024	27.677	0.139	0.139	0.000	0.000	0.000	0.000
105	P	160	LYS	1	0.845	0.908	26.522	9.682	9.682	0.000	0.000	0.000	0.000
106	P	161	HIS	1	0.812	0.888	21.186	13.131	13.131	0.000	0.000	0.000	0.000
107	P	162	SER	0	-0.018	-0.018	22.003	-0.126	-0.126	0.000	0.000	0.000	0.000
108	P	163	HIS	1	0.850	0.914	17.372	15.925	15.925	0.000	0.000	0.000	0.000
109	P	164	ALA	0	0.021	0.003	18.610	0.764	0.764	0.000	0.000	0.000	0.000
110	P	165	GLY	0	0.052	0.025	20.647	0.534	0.534	0.000	0.000	0.000	0.000
111	P	166	GLU	-1	-0.827	-0.881	23.008	-12.230	-12.230	0.000	0.000	0.000	0.000
112	P	167	LEU	0	-0.033	-0.001	23.197	0.652	0.652	0.000	0.000	0.000	0.000
113	P	168	GLU	-1	-0.887	-0.947	23.567	-12.971	-12.971	0.000	0.000	0.000	0.000
114	P	169	ALA	0	-0.042	-0.017	26.884	0.515	0.515	0.000	0.000	0.000	0.000
115	P	170	LEU	0	-0.074	-0.048	27.049	0.515	0.515	0.000	0.000	0.000	0.000
116	P	171	GLY	0	-0.075	-0.030	29.846	0.399	0.399	0.000	0.000	0.000	0.000
117	P	172	GLY	0	0.078	0.040	27.261	0.204	0.204	0.000	0.000	0.000	0.000
118	P	173	VAL	0	-0.068	-0.042	25.197	0.267	0.267	0.000	0.000	0.000	0.000
119	P	174	LYS	1	0.845	0.909	28.401	9.395	9.395	0.000	0.000	0.000	0.000
120	P	175	PRO	0	0.002	0.015	28.391	-0.159	-0.159	0.000	0.000	0.000	0.000
121	P	176	ALA	0	-0.015	-0.020	29.214	0.411	0.411	0.000	0.000	0.000	0.000
122	P	177	VAL	0	-0.040	-0.017	30.134	-0.360	-0.360	0.000	0.000	0.000	0.000
123	P	178	LEU	0	0.013	0.008	31.142	0.234	0.234	0.000	0.000	0.000	0.000
124	P	179	THR	0	0.044	0.006	33.328	0.158	0.158	0.000	0.000	0.000	0.000
125	P	180	ARG	1	0.921	0.937	36.890	7.448	7.448	0.000	0.000	0.000	0.000
126	P	181	SER	0	-0.056	-0.047	39.265	0.086	0.086	0.000	0.000	0.000	0.000
127	P	182	GLY	0	-0.022	-0.004	35.992	0.043	0.043	0.000	0.000	0.000	0.000
128	P	183	ASP	-1	-0.889	-0.901	35.771	-8.025	-8.025	0.000	0.000	0.000	0.000
129	P	184	PRO	0	-0.002	0.010	33.551	-0.078	-0.078	0.000	0.000	0.000	0.000
130	P	185	SER	0	-0.019	-0.014	34.803	0.301	0.301	0.000	0.000	0.000	0.000
131	P	186	GLN	0	0.007	-0.006	34.581	-0.098	-0.098	0.000	0.000	0.000	0.000
132	P	187	PRO	0	-0.014	0.005	31.711	0.172	0.172	0.000	0.000	0.000	0.000
133	P	188	LEU	0	-0.038	-0.022	34.582	0.150	0.150	0.000	0.000	0.000	0.000
134	P	189	LEU	0	-0.046	-0.014	34.283	0.134	0.134	0.000	0.000	0.000	0.000
135	P	190	PRO	0	-0.010	-0.019	34.430	-0.184	-0.184	0.000	0.000	0.000	0.000
136	P	191	GLN	0	-0.002	0.007	30.487	-0.288	-0.288	0.000	0.000	0.000	0.000
137	P	192	HIS	0	-0.043	-0.035	27.640	0.451	0.451	0.000	0.000	0.000	0.000
138	P	193	SER	0	0.060	0.042	24.870	-0.194	-0.194	0.000	0.000	0.000	0.000
139	P	194	SER	0	0.043	0.037	20.314	0.259	0.259	0.000	0.000	0.000	0.000
140	P	195	LEU	0	0.067	0.027	20.891	0.008	0.008	0.000	0.000	0.000	0.000
141	P	196	GLU	-1	-0.834	-0.915	16.498	-16.541	-16.541	0.000	0.000	0.000	0.000
142	P	197	THR	0	-0.010	-0.009	18.472	-0.643	-0.643	0.000	0.000	0.000	0.000
143	P	198	GLN	0	-0.060	-0.046	20.606	0.174	0.174	0.000	0.000	0.000	0.000
144	P	199	LEU	0	-0.038	-0.010	19.011	0.200	0.200	0.000	0.000	0.000	0.000
145	P	200	PHE	0	-0.066	-0.043	15.425	-0.601	-0.601	0.000	0.000	0.000	0.000
146	P	201	CYS	0	-0.102	-0.037	17.546	-1.005	-1.005	0.000	0.000	0.000	0.000
147	P	202	GLU	-1	-0.910	-0.938	19.831	-12.534	-12.534	0.000	0.000	0.000	0.000
148	P	203	GLN	0	-0.052	-0.021	17.692	0.295	0.295	0.000	0.000	0.000	0.000
149	P	204	GLY	0	-0.032	0.001	20.597	0.720	0.720	0.000	0.000	0.000	0.000
150	P	205	ASP	-1	-0.930	-0.978	19.758	-13.968	-13.968	0.000	0.000	0.000	0.000
151	P	206	GLY	0	-0.025	0.001	16.952	0.051	0.051	0.000	0.000	0.000	0.000
152	P	207	GLY	0	0.001	-0.005	17.924	0.403	0.403	0.000	0.000	0.000	0.000
153	P	208	THR	0	-0.064	-0.026	16.583	0.848	0.848	0.000	0.000	0.000	0.000
154	P	209	GLU	-1	-0.843	-0.913	14.575	-20.700	-20.700	0.000	0.000	0.000	0.000
155	P	210	GLY	0	0.028	0.019	17.056	-0.773	-0.773	0.000	0.000	0.000	0.000
156	P	211	HIS	0	0.044	0.020	15.948	-0.898	-0.898	0.000	0.000	0.000	0.000
157	P	212	SER	0	-0.014	-0.036	12.586	-0.884	-0.884	0.000	0.000	0.000	0.000
158	P	213	PRO	0	-0.036	-0.017	11.085	-2.769	-2.769	0.000	0.000	0.000	0.000
159	P	214	SER	0	0.033	0.004	10.376	-2.251	-2.251	0.000	0.000	0.000	0.000
160	P	215	GLY	0	0.026	0.017	9.364	-1.224	-1.224	0.000	0.000	0.000	0.000
161	P	216	ILE	0	-0.099	-0.048	4.104	-7.888	-7.763	-0.001	-0.017	-0.107	0.000
162	P	217	LEU	0	0.048	0.022	5.801	-7.595	-7.595	0.000	0.000	0.000	0.000
163	P	218	GLU	-1	-0.941	-0.954	7.265	-28.406	-28.406	0.000	0.000	0.000	0.000
164	P	219	LYS	1	0.734	0.854	2.236	40.830	42.297	0.920	-0.785	-1.601	-0.012
165	P	220	ILE	0	0.016	0.020	3.092	-13.136	-11.115	0.111	-1.063	-1.069	-0.010
166	P	221	PRO	0	-0.062	-0.033	2.491	1.867	3.437	0.875	-0.687	-1.758	-0.003
167	P	222	PRO	0	-0.004	-0.006	5.282	1.599	1.654	-0.001	-0.003	-0.051	0.000
168	P	223	ASP	-1	-0.900	-0.927	7.593	-19.218	-19.218	0.000	0.000	0.000	0.000
169	P	224	SER	0	-0.097	-0.050	4.844	-1.500	-1.500	0.000	0.000	0.000	0.000
170	P	225	GLU	-1	-0.726	-0.828	6.772	-17.655	-17.655	0.000	0.000	0.000	0.000
171	P	226	ALA	0	0.004	-0.008	7.766	-3.113	-3.113	0.000	0.000	0.000	0.000
172	P	227	THR	0	-0.045	-0.026	9.962	2.006	2.006	0.000	0.000	0.000	0.000
173	P	228	LEU	0	0.033	0.022	11.784	-0.885	-0.885	0.000	0.000	0.000	0.000
174	P	229	VAL	0	-0.020	-0.009	13.499	0.679	0.679	0.000	0.000	0.000	0.000
175	P	230	LEU	0	-0.030	-0.008	16.242	0.015	0.015	0.000	0.000	0.000	0.000
176	P	231	VAL	0	0.008	0.002	19.831	0.294	0.294	0.000	0.000	0.000	0.000
177	P	232	GLY	0	0.034	0.006	22.054	0.071	0.071	0.000	0.000	0.000	0.000
178	P	233	ARG	1	0.815	0.901	24.834	11.912	11.912	0.000	0.000	0.000	0.000
179	P	234	ALA	0	0.012	0.004	29.123	0.107	0.107	0.000	0.000	0.000	0.000
180	P	235	ASP	-1	-0.842	-0.940	32.327	-8.229	-8.229	0.000	0.000	0.000	0.000
181	P	236	PHE	0	-0.035	-0.013	33.675	0.194	0.194	0.000	0.000	0.000	0.000
182	P	237	LEU	0	-0.007	0.019	30.279	0.149	0.149	0.000	0.000	0.000	0.000
183	P	238	GLU	-1	-0.847	-0.920	34.381	-7.848	-7.848	0.000	0.000	0.000	0.000
184	P	239	GLN	0	0.002	0.004	31.485	-0.133	-0.133	0.000	0.000	0.000	0.000
185	P	240	PRO	0	0.003	-0.003	27.126	-0.064	-0.064	0.000	0.000	0.000	0.000
186	P	241	VAL	0	-0.017	0.003	26.778	0.111	0.111	0.000	0.000	0.000	0.000
187	P	242	LEU	0	-0.003	-0.004	19.312	-0.383	-0.383	0.000	0.000	0.000	0.000
188	P	243	GLY	0	0.005	0.007	22.160	0.423	0.423	0.000	0.000	0.000	0.000
189	P	244	PHE	0	-0.030	-0.020	14.264	-0.520	-0.520	0.000	0.000	0.000	0.000
190	P	245	VAL	0	0.010	-0.002	18.221	0.685	0.685	0.000	0.000	0.000	0.000
191	P	246	ARG	1	0.774	0.842	15.018	13.204	13.204	0.000	0.000	0.000	0.000
192	P	247	LEU	0	-0.037	-0.005	16.793	0.770	0.770	0.000	0.000	0.000	0.000
193	P	248	GLN	0	-0.029	-0.024	17.383	0.043	0.043	0.000	0.000	0.000	0.000
194	P	249	GLU	-1	-0.896	-0.960	17.069	-14.429	-14.429	0.000	0.000	0.000	0.000
195	P	250	ALA	0	-0.055	-0.005	13.495	0.117	0.117	0.000	0.000	0.000	0.000
196	P	251	ALA	0	0.006	-0.002	15.490	0.621	0.621	0.000	0.000	0.000	0.000
197	P	252	GLU	-1	-0.920	-0.947	16.531	-16.775	-16.775	0.000	0.000	0.000	0.000
198	P	253	LEU	0	-0.049	-0.024	17.379	1.031	1.031	0.000	0.000	0.000	0.000
199	P	254	GLU	-1	-0.923	-0.964	18.447	-12.656	-12.656	0.000	0.000	0.000	0.000
200	P	255	ALA	0	-0.036	-0.021	19.368	0.079	0.079	0.000	0.000	0.000	0.000
201	P	256	VAL	0	-0.026	-0.012	13.264	-0.162	-0.162	0.000	0.000	0.000	0.000
202	P	257	GLU	-1	-0.887	-0.933	13.598	-21.500	-21.500	0.000	0.000	0.000	0.000
203	P	258	LEU	0	-0.015	-0.017	10.860	0.314	0.314	0.000	0.000	0.000	0.000
204	P	259	PRO	0	0.010	0.012	14.271	-0.161	-0.161	0.000	0.000	0.000	0.000
205	P	260	VAL	0	-0.025	-0.004	8.968	-0.361	-0.361	0.000	0.000	0.000	0.000
206	P	261	PRO	0	0.016	-0.004	11.862	0.736	0.736	0.000	0.000	0.000	0.000
207	P	262	ILE	0	-0.006	0.000	12.096	-1.432	-1.432	0.000	0.000	0.000	0.000
208	P	263	ARG	1	0.797	0.893	11.498	17.602	17.602	0.000	0.000	0.000	0.000
209	P	264	PHE	0	-0.006	-0.019	10.014	1.281	1.281	0.000	0.000	0.000	0.000
210	P	265	LEU	0	0.004	0.002	14.299	-0.464	-0.464	0.000	0.000	0.000	0.000
211	P	266	PHE	0	-0.008	-0.001	13.193	0.509	0.509	0.000	0.000	0.000	0.000
212	P	267	VAL	0	-0.009	-0.001	17.705	-0.185	-0.185	0.000	0.000	0.000	0.000
213	P	268	LEU	0	-0.018	-0.007	18.809	0.340	0.340	0.000	0.000	0.000	0.000
214	P	269	LEU	0	0.033	0.015	22.706	-0.003	-0.003	0.000	0.000	0.000	0.000
215	P	270	GLY	0	0.057	0.017	26.393	0.058	0.058	0.000	0.000	0.000	0.000
216	P	271	PRO	0	0.007	0.050	29.435	-0.112	-0.112	0.000	0.000	0.000	0.000
217	P	272	GLU	-1	-0.810	-0.902	31.542	-9.407	-9.407	0.000	0.000	0.000	0.000
218	P	273	ALA	0	-0.011	-0.007	31.720	0.324	0.324	0.000	0.000	0.000	0.000
219	P	274	PRO	0	0.008	-0.016	31.940	-0.242	-0.242	0.000	0.000	0.000	0.000
220	P	275	HIS	0	-0.063	-0.030	31.717	-0.268	-0.268	0.000	0.000	0.000	0.000
221	P	276	ILE	0	-0.015	-0.005	26.003	-0.238	-0.238	0.000	0.000	0.000	0.000
222	P	277	ASP	-1	-0.824	-0.893	24.061	-12.878	-12.878	0.000	0.000	0.000	0.000
223	P	278	TYR	0	0.019	-0.044	23.732	-0.545	-0.545	0.000	0.000	0.000	0.000
224	P	279	THR	0	0.005	0.000	20.265	-0.365	-0.365	0.000	0.000	0.000	0.000
225	P	280	GLN	0	-0.064	-0.045	19.376	-1.546	-1.546	0.000	0.000	0.000	0.000
226	P	281	LEU	0	-0.019	-0.003	19.295	-0.590	-0.590	0.000	0.000	0.000	0.000
227	P	282	GLY	0	0.039	0.010	18.048	-0.500	-0.500	0.000	0.000	0.000	0.000
228	P	283	ARG	1	0.732	0.824	14.250	18.326	18.326	0.000	0.000	0.000	0.000
229	P	284	ALA	0	-0.016	0.007	14.331	-1.470	-1.470	0.000	0.000	0.000	0.000
230	P	285	ALA	0	0.024	0.011	14.241	-0.741	-0.741	0.000	0.000	0.000	0.000
231	P	286	ALA	0	0.041	0.019	11.459	-0.662	-0.662	0.000	0.000	0.000	0.000
232	P	287	THR	0	-0.015	-0.024	9.993	-2.598	-2.598	0.000	0.000	0.000	0.000
233	P	288	LEU	0	-0.063	-0.020	9.925	-1.143	-1.143	0.000	0.000	0.000	0.000
234	P	289	MET	0	0.018	0.020	8.699	0.124	0.124	0.000	0.000	0.000	0.000
235	P	290	SER	0	-0.025	-0.025	5.814	-2.643	-2.643	0.000	0.000	0.000	0.000
236	P	291	GLU	-1	-0.834	-0.896	5.200	-25.944	-25.847	-0.001	-0.001	-0.095	0.000
237	P	292	ARG	1	0.900	0.948	4.183	28.530	28.782	0.000	-0.082	-0.171	0.000
238	P	293	VAL	0	0.019	-0.005	6.643	0.756	0.756	0.000	0.000	0.000	0.000
239	P	294	PHE	0	0.090	0.047	10.145	1.057	1.057	0.000	0.000	0.000	0.000
240	P	295	ARG	1	0.832	0.913	2.229	31.070	31.966	2.145	-1.262	-1.779	-0.002
241	P	296	ILE	0	-0.026	-0.027	7.641	0.181	0.181	0.000	0.000	0.000	0.000
242	P	297	ASP	-1	-0.778	-0.828	10.659	-15.082	-15.082	0.000	0.000	0.000	0.000
243	P	298	ALA	0	-0.056	-0.033	11.713	0.936	0.936	0.000	0.000	0.000	0.000
244	P	299	TYR	0	-0.092	-0.077	7.657	-0.082	-0.082	0.000	0.000	0.000	0.000
245	P	300	MET	0	-0.057	-0.031	13.195	0.788	0.788	0.000	0.000	0.000	0.000
246	P	301	ALA	0	-0.036	0.016	15.939	0.697	0.697	0.000	0.000	0.000	0.000
247	P	302	GLN	0	0.001	0.005	18.503	-0.369	-0.369	0.000	0.000	0.000	0.000
248	P	303	SER	0	-0.062	-0.068	21.517	0.555	0.555	0.000	0.000	0.000	0.000
249	P	304	ARG	1	0.942	0.965	21.274	10.118	10.118	0.000	0.000	0.000	0.000
250	P	305	GLY	0	0.031	0.010	21.607	-0.324	-0.324	0.000	0.000	0.000	0.000
251	P	306	GLU	-1	-0.779	-0.852	19.622	-11.971	-11.971	0.000	0.000	0.000	0.000
252	P	307	LEU	0	0.018	0.024	16.056	-0.473	-0.473	0.000	0.000	0.000	0.000
253	P	308	LEU	0	-0.039	-0.014	17.992	-0.407	-0.407	0.000	0.000	0.000	0.000
254	P	309	HIS	0	-0.006	0.002	19.854	0.072	0.072	0.000	0.000	0.000	0.000
255	P	310	SER	0	-0.040	-0.063	14.676	-0.410	-0.410	0.000	0.000	0.000	0.000
256	P	311	LEU	0	-0.040	-0.024	16.418	-0.534	-0.534	0.000	0.000	0.000	0.000
257	P	312	GLU	-1	-0.778	-0.879	17.420	-12.109	-12.109	0.000	0.000	0.000	0.000
258	P	313	GLY	0	0.045	0.036	17.661	0.049	0.049	0.000	0.000	0.000	0.000
259	P	314	PHE	0	-0.025	-0.019	11.458	-0.448	-0.448	0.000	0.000	0.000	0.000
260	P	315	LEU	0	-0.034	-0.015	15.699	-0.240	-0.240	0.000	0.000	0.000	0.000
261	P	316	ASP	-1	-0.924	-0.957	18.911	-12.354	-12.354	0.000	0.000	0.000	0.000
262	P	317	CYS	0	-0.165	-0.066	16.086	0.228	0.228	0.000	0.000	0.000	0.000
263	P	318	SER	0	-0.034	-0.015	16.832	-1.139	-1.139	0.000	0.000	0.000	0.000
264	P	319	LEU	0	-0.050	-0.032	17.720	0.797	0.797	0.000	0.000	0.000	0.000
265	P	320	VAL	0	-0.002	-0.005	19.276	-0.414	-0.414	0.000	0.000	0.000	0.000
266	P	321	LEU	0	-0.012	-0.002	21.311	0.414	0.414	0.000	0.000	0.000	0.000
267	P	322	PRO	0	-0.019	-0.009	23.026	-0.073	-0.073	0.000	0.000	0.000	0.000
268	P	323	PRO	0	0.020	-0.007	25.972	-0.209	-0.209	0.000	0.000	0.000	0.000
269	P	324	THR	0	-0.030	-0.012	25.780	0.348	0.348	0.000	0.000	0.000	0.000
270	P	325	ASP	-1	-0.894	-0.948	27.935	-10.032	-10.032	0.000	0.000	0.000	0.000
271	P	326	ALA	0	-0.034	-0.001	27.425	0.062	0.062	0.000	0.000	0.000	0.000
272	P	327	PRO	0	0.033	0.002	26.617	-0.278	-0.278	0.000	0.000	0.000	0.000
273	P	328	SER	0	0.057	0.022	22.278	-0.174	-0.174	0.000	0.000	0.000	0.000
274	P	329	GLU	-1	-0.899	-0.941	19.717	-14.940	-14.940	0.000	0.000	0.000	0.000
275	P	330	GLN	0	0.011	-0.004	20.709	-0.265	-0.265	0.000	0.000	0.000	0.000
276	P	331	ALA	0	-0.005	-0.004	22.712	-0.224	-0.224	0.000	0.000	0.000	0.000
277	P	332	LEU	0	0.022	0.014	18.018	-0.156	-0.156	0.000	0.000	0.000	0.000
278	P	333	LEU	0	-0.023	-0.002	17.406	-0.959	-0.959	0.000	0.000	0.000	0.000
279	P	334	SER	0	-0.106	-0.062	19.421	-0.019	-0.019	0.000	0.000	0.000	0.000
280	P	335	LEU	0	0.039	0.017	17.392	0.135	0.135	0.000	0.000	0.000	0.000
281	P	336	VAL	0	0.006	0.018	15.634	-0.197	-0.197	0.000	0.000	0.000	0.000
282	P	337	PRO	0	-0.033	-0.017	17.321	-0.353	-0.353	0.000	0.000	0.000	0.000
283	P	338	VAL	0	0.039	0.020	19.934	0.162	0.162	0.000	0.000	0.000	0.000
284	P	339	GLN	0	0.062	0.010	11.812	0.437	0.437	0.000	0.000	0.000	0.000
285	P	340	ARG	1	0.925	0.970	15.205	16.812	16.812	0.000	0.000	0.000	0.000
286	P	341	GLU	-1	-0.838	-0.906	16.251	-13.472	-13.472	0.000	0.000	0.000	0.000
287	P	342	LEU	0	0.018	0.010	17.330	0.235	0.235	0.000	0.000	0.000	0.000
288	P	343	LEU	0	0.006	0.011	10.545	-0.300	-0.300	0.000	0.000	0.000	0.000
289	P	344	ARG	1	0.917	0.949	14.586	14.218	14.218	0.000	0.000	0.000	0.000
290	P	345	ARG	1	0.824	0.889	16.799	13.173	13.173	0.000	0.000	0.000	0.000
291	P	346	ARG	1	0.940	0.960	12.497	17.998	17.998	0.000	0.000	0.000	0.000
292	P	347	TYR	0	-0.083	-0.033	8.682	-0.614	-0.614	0.000	0.000	0.000	0.000
293	P	348	GLN	0	-0.066	-0.007	14.736	1.024	1.024	0.000	0.000	0.000	0.000

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