FMO DATABASE

FMODB ID: 4LNJN

Calculation Name: 1EDZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EDZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q02046

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	317
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4909356.084861
FMO2-HF: Nuclear repulsion	4783113.903904
FMO2-HF: Total energy	-126242.180958
FMO2-MP2: Total energy	-126609.438254

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-60.489	-65.128	24.623	-11.611	-8.373	-0.128

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.885 / q_NPA : 0.934

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	5	GLY	0	0.042	0.050	1.754	-39.191	-40.559	13.536	-7.107	-5.062	-0.073
4	A	6	ARG	1	0.882	0.940	3.871	49.307	49.512	-0.001	0.004	-0.208	0.000
5	A	7	THR	0	0.016	0.001	5.576	2.569	2.569	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.048	-0.021	8.767	0.001	0.001	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.047	0.019	12.080	0.969	0.969	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.040	0.011	15.660	0.177	0.177	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.047	-0.029	18.456	0.317	0.317	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.990	1.006	12.915	22.325	22.325	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.020	0.000	15.868	0.039	0.039	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.025	0.013	18.261	0.598	0.598	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.844	-0.931	20.251	-15.213	-15.213	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.071	-0.043	20.038	0.259	0.259	0.000	0.000	0.000	0.000
15	A	17	PHE	0	0.000	-0.006	21.922	0.413	0.413	0.000	0.000	0.000	0.000
16	A	18	ASN	0	0.033	0.027	25.232	0.582	0.582	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.042	0.012	27.239	0.415	0.415	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.816	-0.858	28.507	-10.625	-10.625	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.028	0.013	28.481	0.443	0.443	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.033	0.024	31.415	0.350	0.350	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.015	-0.021	32.575	0.536	0.536	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.044	-0.021	33.626	0.515	0.515	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.023	0.016	35.391	0.292	0.292	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.857	-0.915	37.590	-7.925	-7.925	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.839	-0.904	39.350	-7.362	-7.362	0.000	0.000	0.000	0.000
26	A	28	TYR	0	-0.011	0.015	40.571	0.227	0.227	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.863	0.924	38.442	8.404	8.404	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.810	0.896	41.845	7.792	7.792	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.031	-0.032	44.670	0.170	0.170	0.000	0.000	0.000	0.000
30	A	32	HIS	1	0.780	0.885	45.264	7.152	7.152	0.000	0.000	0.000	0.000
31	A	33	ASN	0	0.000	-0.002	47.906	0.028	0.028	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.006	0.001	45.409	0.069	0.069	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.034	-0.020	44.700	-0.288	-0.288	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.053	0.032	41.492	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	37	PRO	0	-0.016	-0.004	38.922	0.149	0.149	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.023	-0.004	40.605	-0.167	-0.167	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.031	-0.022	35.415	0.003	0.003	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.043	0.015	39.883	-0.039	-0.039	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.012	-0.022	38.474	-0.202	-0.202	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.031	0.004	39.172	0.079	0.079	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.047	-0.015	36.554	-0.247	-0.247	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.091	0.052	39.827	0.195	0.195	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.030	-0.035	35.703	0.006	0.006	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.008	-0.005	38.970	0.213	0.213	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.770	-0.868	32.332	-10.245	-10.245	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.006	0.000	32.581	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.002	0.000	28.610	-0.202	-0.202	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.019	0.004	30.170	-0.202	-0.202	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.955	0.984	32.262	8.988	8.988	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.010	0.010	28.791	-0.075	-0.075	0.000	0.000	0.000	0.000
51	A	53	TYR	0	0.012	0.008	26.721	-0.283	-0.283	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.076	0.042	29.708	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.062	-0.045	32.326	0.288	0.288	0.000	0.000	0.000	0.000
54	A	56	TRP	0	0.008	-0.018	23.888	-0.337	-0.337	0.000	0.000	0.000	0.000
55	A	57	THR	0	0.005	0.010	30.075	-0.119	-0.119	0.000	0.000	0.000	0.000
56	A	58	GLN	0	0.012	0.022	31.593	0.043	0.043	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.800	0.869	32.493	8.874	8.874	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.061	-0.046	28.194	-0.168	-0.168	0.000	0.000	0.000	0.000
59	A	61	SER	0	0.003	-0.024	31.026	0.139	0.139	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.769	-0.851	33.827	-8.422	-8.422	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.043	-0.013	31.649	0.078	0.078	0.000	0.000	0.000	0.000
62	A	64	MET	0	-0.073	-0.030	28.048	-0.111	-0.111	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.018	-0.006	33.705	0.131	0.131	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.010	-0.033	33.947	0.200	0.200	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.869	0.935	38.365	7.264	7.264	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.039	0.003	35.635	-0.082	-0.082	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.821	-0.891	39.804	-7.134	-7.134	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.039	-0.020	37.551	-0.098	-0.098	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.792	0.879	40.993	7.035	7.035	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.032	-0.018	41.423	-0.134	-0.134	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.021	-0.011	43.665	0.165	0.165	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.956	-0.969	44.610	-6.745	-6.745	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.895	-0.958	46.161	-6.587	-6.587	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.848	0.908	41.578	7.749	7.749	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.890	-0.951	46.350	-6.742	-6.742	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.033	0.031	49.326	0.063	0.063	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.059	-0.027	41.883	-0.044	-0.044	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.855	-0.907	46.612	-6.641	-6.641	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.915	-0.963	48.097	-6.050	-6.050	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.006	-0.001	46.927	0.039	0.039	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.013	-0.006	43.175	-0.053	-0.053	0.000	0.000	0.000	0.000
82	A	84	ILE	0	-0.010	0.000	46.778	0.020	0.020	0.000	0.000	0.000	0.000
83	A	85	GLN	0	0.024	0.010	49.284	-0.078	-0.078	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.006	-0.005	45.868	0.026	0.026	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.036	-0.028	46.200	-0.204	-0.204	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.005	0.014	48.161	0.000	0.000	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.772	-0.865	48.828	-6.496	-6.496	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.848	-0.920	48.614	-6.562	-6.562	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.096	-0.061	48.885	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.079	-0.024	43.688	-0.179	-0.179	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.011	-0.019	42.441	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.020	-0.014	39.901	-0.128	-0.128	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.011	0.011	40.078	0.059	0.059	0.000	0.000	0.000	0.000
94	A	96	MET	0	-0.052	0.009	33.126	-0.114	-0.114	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.035	0.016	36.618	0.206	0.206	0.000	0.000	0.000	0.000
96	A	98	TYR	0	-0.016	-0.025	32.823	-0.417	-0.417	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.004	0.018	34.654	0.181	0.181	0.000	0.000	0.000	0.000
98	A	100	PRO	0	-0.058	-0.025	33.798	-0.285	-0.285	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.002	-0.001	36.701	0.050	0.050	0.000	0.000	0.000	0.000
100	A	102	PHE	0	0.016	-0.016	40.304	0.057	0.057	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.028	-0.013	37.982	0.010	0.010	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.032	-0.024	38.907	0.038	0.038	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.047	0.011	40.507	-0.116	-0.116	0.000	0.000	0.000	0.000
104	A	106	GLN	0	0.050	0.031	42.656	0.028	0.028	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.741	-0.863	38.662	-8.267	-8.267	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.047	-0.038	37.073	-0.234	-0.234	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.050	-0.036	40.534	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.056	0.018	41.912	0.006	0.006	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.037	-0.014	36.669	0.103	0.103	0.000	0.000	0.000	0.000
110	A	112	GLN	0	-0.042	-0.017	39.959	0.065	0.065	0.000	0.000	0.000	0.000
111	A	113	VAL	0	0.017	0.029	43.454	0.136	0.136	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.034	-0.003	40.648	0.109	0.109	0.000	0.000	0.000	0.000
113	A	115	CYS	0	0.011	0.016	43.669	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.898	0.934	42.502	7.194	7.194	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.872	-0.935	42.089	-7.276	-7.276	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.818	0.902	41.987	6.790	6.790	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.749	-0.878	37.746	-8.770	-8.770	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.027	-0.008	35.235	-0.166	-0.166	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.811	-0.926	32.174	-10.270	-10.270	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.030	-0.007	32.992	-0.339	-0.339	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.031	-0.024	34.266	-0.128	-0.128	0.000	0.000	0.000	0.000
122	A	124	ASN	0	0.065	0.020	36.595	0.124	0.124	0.000	0.000	0.000	0.000
123	A	125	HIS	0	-0.004	-0.023	38.720	-0.271	-0.271	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.021	-0.009	39.523	-0.110	-0.110	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.025	-0.014	35.585	-0.067	-0.067	0.000	0.000	0.000	0.000
126	A	128	TYR	0	-0.005	-0.009	32.504	-0.208	-0.208	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.008	0.001	35.861	-0.077	-0.077	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.014	-0.008	37.128	0.018	0.018	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.034	-0.004	29.864	-0.089	-0.089	0.000	0.000	0.000	0.000
130	A	132	TYR	0	-0.041	-0.054	32.589	-0.209	-0.209	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.035	-0.029	35.110	0.076	0.076	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.067	-0.053	33.019	-0.086	-0.086	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.030	0.044	35.791	0.021	0.021	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.858	0.930	32.674	9.210	9.210	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.014	-0.005	37.115	-0.230	-0.230	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.048	0.025	40.304	0.068	0.068	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.716	-0.851	42.947	-7.006	-7.006	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.848	0.904	45.004	6.336	6.336	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.833	-0.902	47.300	-6.408	-6.408	0.000	0.000	0.000	0.000
140	A	142	ASN	0	-0.108	-0.043	42.156	-0.221	-0.221	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.856	0.913	42.320	6.766	6.766	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.035	-0.009	41.223	-0.208	-0.208	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.879	0.939	34.961	8.681	8.681	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.002	-0.016	37.061	0.014	0.014	0.000	0.000	0.000	0.000
145	A	147	ILE	0	-0.036	0.002	33.931	-0.266	-0.266	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.013	-0.002	29.582	0.076	0.076	0.000	0.000	0.000	0.000
147	A	149	PRO	0	0.032	0.021	30.901	-0.179	-0.179	0.000	0.000	0.000	0.000
148	A	150	CYS	0	-0.064	-0.035	29.076	-0.522	-0.522	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.036	0.007	25.065	-0.376	-0.376	0.000	0.000	0.000	0.000
150	A	152	PRO	0	-0.001	-0.002	24.644	-0.659	-0.659	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.022	0.015	24.451	-0.531	-0.531	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.008	-0.003	22.979	-0.441	-0.441	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.008	-0.005	19.330	-0.820	-0.820	0.000	0.000	0.000	0.000
154	A	156	VAL	0	0.029	0.022	19.513	-0.872	-0.872	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.854	0.894	20.307	12.386	12.386	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.033	-0.012	15.551	-0.670	-0.670	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.013	0.000	15.549	-1.431	-1.431	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.770	-0.862	16.347	-14.265	-14.265	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.051	-0.015	13.501	-0.787	-0.787	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.028	-0.030	10.733	-0.888	-0.888	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.781	0.885	12.080	17.098	17.098	0.000	0.000	0.000	0.000
162	A	164	ILE	0	0.032	0.030	12.375	0.055	0.055	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.023	-0.029	14.552	0.677	0.677	0.000	0.000	0.000	0.000
164	A	166	ASN	0	0.006	0.015	16.565	-0.100	-0.100	0.000	0.000	0.000	0.000
165	A	167	ASN	0	0.000	-0.029	19.417	0.717	0.717	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.012	0.008	20.056	0.387	0.387	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.029	-0.002	22.651	0.509	0.509	0.000	0.000	0.000	0.000
168	A	170	PRO	0	0.014	-0.007	25.388	-0.084	-0.084	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.858	-0.923	27.197	-11.431	-11.431	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.003	0.011	27.682	0.328	0.328	0.000	0.000	0.000	0.000
171	A	173	ASN	0	0.004	0.003	26.754	0.240	0.240	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.794	0.892	22.351	12.298	12.298	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.024	0.001	18.914	-0.950	-0.950	0.000	0.000	0.000	0.000
174	A	176	TYR	0	-0.005	0.008	21.763	-0.137	-0.137	0.000	0.000	0.000	0.000
175	A	177	GLY	0	-0.003	0.018	20.955	0.155	0.155	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.765	0.872	15.211	17.910	17.910	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.851	0.927	18.473	15.464	15.464	0.000	0.000	0.000	0.000
178	A	180	CYS	0	-0.047	-0.024	18.218	-0.943	-0.943	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.018	0.018	18.691	0.830	0.830	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.011	-0.009	20.323	-0.698	-0.698	0.000	0.000	0.000	0.000
181	A	183	ILE	0	0.009	0.008	20.831	0.735	0.735	0.000	0.000	0.000	0.000
182	A	184	ASN	0	-0.011	-0.035	23.855	0.336	0.336	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.824	0.922	27.080	9.802	9.802	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.033	0.008	29.934	0.341	0.341	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.713	-0.816	31.323	-9.448	-9.448	0.000	0.000	0.000	0.000
186	A	188	ILE	0	0.028	0.023	31.524	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.008	-0.006	26.307	-0.112	-0.112	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.028	0.027	26.827	-0.317	-0.317	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.840	0.883	27.566	8.947	8.947	0.000	0.000	0.000	0.000
190	A	192	PRO	0	0.017	0.006	29.807	-0.098	-0.098	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.027	0.014	22.040	-0.099	-0.099	0.000	0.000	0.000	0.000
192	A	194	ALA	0	0.005	0.002	25.493	-0.269	-0.269	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.013	0.002	26.521	-0.041	-0.041	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.017	-0.008	26.273	0.048	0.048	0.000	0.000	0.000	0.000
195	A	197	LEU	0	0.009	-0.014	20.683	-0.111	-0.111	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.002	0.019	24.599	-0.128	-0.128	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.034	-0.018	26.977	0.338	0.338	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.793	-0.878	24.374	-12.491	-12.491	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.017	-0.025	25.186	-0.302	-0.302	0.000	0.000	0.000	0.000
200	A	202	ALA	0	-0.007	0.027	21.851	0.066	0.066	0.000	0.000	0.000	0.000
201	A	203	THR	0	-0.011	-0.005	23.431	0.751	0.751	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.037	-0.024	22.971	-0.796	-0.796	0.000	0.000	0.000	0.000
203	A	205	TYR	0	0.001	-0.019	21.679	0.917	0.917	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.024	-0.005	24.481	-0.348	-0.348	0.000	0.000	0.000	0.000
205	A	207	VAL	0	0.019	-0.005	23.897	0.235	0.235	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.835	-0.912	27.169	-9.867	-9.867	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.014	-0.013	29.638	-0.160	-0.160	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.062	-0.022	31.179	0.199	0.199	0.000	0.000	0.000	0.000
209	A	211	ASN	0	0.064	0.035	31.561	-0.144	-0.144	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.016	-0.002	26.186	-0.390	-0.390	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.016	-0.023	28.852	0.199	0.199	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.828	0.899	26.947	10.375	10.375	0.000	0.000	0.000	0.000
213	A	215	PHE	0	-0.039	-0.017	28.058	0.434	0.434	0.000	0.000	0.000	0.000
214	A	216	THR	0	0.022	0.001	27.796	-0.459	-0.459	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.902	0.929	28.670	10.874	10.874	0.000	0.000	0.000	0.000
216	A	218	GLY	0	0.051	0.019	31.416	0.114	0.114	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.929	-0.953	34.431	-9.039	-9.039	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.026	-0.030	37.341	0.347	0.347	0.000	0.000	0.000	0.000
219	A	221	LEU	0	0.020	0.008	40.311	-0.056	-0.056	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.903	0.956	42.744	6.754	6.754	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.004	-0.012	39.789	0.099	0.099	0.000	0.000	0.000	0.000
222	A	224	ASN	0	0.013	0.026	35.696	-0.296	-0.296	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.885	0.947	35.324	9.010	9.010	0.000	0.000	0.000	0.000
224	A	226	HIS	0	0.038	0.036	31.265	0.244	0.244	0.000	0.000	0.000	0.000
225	A	227	HIS	0	0.034	0.034	33.245	0.348	0.348	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.055	-0.046	32.531	-0.389	-0.389	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.826	-0.882	31.015	-9.993	-9.993	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.849	-0.920	32.427	-9.359	-9.359	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.053	-0.037	28.130	-0.135	-0.135	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.018	0.012	31.493	0.168	0.168	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.800	-0.911	31.341	-9.084	-9.084	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.110	-0.075	24.991	-0.314	-0.314	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.002	0.027	28.703	0.255	0.255	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.820	-0.930	23.628	-13.052	-13.052	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.820	-0.915	23.230	-11.742	-11.742	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.025	-0.008	23.447	-0.451	-0.451	0.000	0.000	0.000	0.000
237	A	239	LEU	0	0.046	0.032	20.971	-0.381	-0.381	0.000	0.000	0.000	0.000
238	A	240	LYS	1	0.877	0.947	15.791	15.793	15.793	0.000	0.000	0.000	0.000
239	A	241	LYS	1	0.857	0.909	19.209	11.112	11.112	0.000	0.000	0.000	0.000
240	A	242	CYS	0	-0.041	-0.006	20.318	-0.297	-0.297	0.000	0.000	0.000	0.000
241	A	243	SER	0	0.013	-0.011	16.390	-0.517	-0.517	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.077	-0.027	14.531	-1.078	-1.078	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.785	-0.851	15.663	-15.422	-15.422	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.042	-0.017	17.133	0.170	0.170	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.808	-0.895	13.451	-21.131	-21.131	0.000	0.000	0.000	0.000
246	A	248	VAL	0	-0.023	-0.019	13.359	-1.789	-1.789	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.029	0.017	14.311	1.349	1.349	0.000	0.000	0.000	0.000
248	A	250	ILE	0	-0.017	-0.014	16.183	-0.790	-0.790	0.000	0.000	0.000	0.000
249	A	251	THR	0	-0.016	-0.014	18.441	1.010	1.010	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.064	0.017	21.004	-0.252	-0.252	0.000	0.000	0.000	0.000
251	A	253	VAL	0	-0.013	0.012	23.875	0.706	0.706	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.008	-0.006	25.649	-0.399	-0.399	0.000	0.000	0.000	0.000
253	A	255	SER	0	-0.022	-0.001	27.597	0.105	0.105	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.819	-0.895	26.210	-12.388	-12.388	0.000	0.000	0.000	0.000
255	A	257	ASN	0	-0.043	-0.011	25.368	-0.057	-0.057	0.000	0.000	0.000	0.000
256	A	258	TYR	0	-0.038	-0.016	21.612	-0.114	-0.114	0.000	0.000	0.000	0.000
257	A	259	LYS	1	0.958	0.983	20.546	12.532	12.532	0.000	0.000	0.000	0.000
258	A	260	PHE	0	0.007	-0.014	15.502	0.111	0.111	0.000	0.000	0.000	0.000
259	A	261	PRO	0	0.036	0.022	16.812	-0.962	-0.962	0.000	0.000	0.000	0.000
260	A	262	THR	0	0.041	0.001	10.146	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.871	-0.928	11.850	-21.505	-21.505	0.000	0.000	0.000	0.000
262	A	264	TYR	0	-0.089	-0.046	13.899	0.546	0.546	0.000	0.000	0.000	0.000
263	A	265	ILE	0	0.047	0.034	10.710	0.398	0.398	0.000	0.000	0.000	0.000
264	A	266	LYS	1	0.862	0.907	10.298	23.317	23.317	0.000	0.000	0.000	0.000
265	A	267	GLU	-1	-0.826	-0.897	6.110	-28.330	-28.330	0.000	0.000	0.000	0.000
266	A	268	GLY	0	-0.008	-0.004	6.894	0.875	0.875	0.000	0.000	0.000	0.000
267	A	269	ALA	0	0.005	0.028	7.787	1.346	1.346	0.000	0.000	0.000	0.000
268	A	270	VAL	0	-0.028	-0.012	9.554	-3.020	-3.020	0.000	0.000	0.000	0.000
269	A	271	CYS	0	-0.018	0.005	11.019	2.156	2.156	0.000	0.000	0.000	0.000
270	A	272	ILE	0	0.001	-0.016	12.961	-0.704	-0.704	0.000	0.000	0.000	0.000
271	A	273	ASN	0	0.032	0.004	15.889	1.181	1.181	0.000	0.000	0.000	0.000
272	A	274	PHE	0	-0.034	-0.026	18.935	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.012	0.032	22.387	0.700	0.700	0.000	0.000	0.000	0.000
274	A	276	CYS	0	-0.036	-0.035	23.404	-0.520	-0.520	0.000	0.000	0.000	0.000
275	A	277	THR	0	0.033	-0.021	23.815	-0.123	-0.123	0.000	0.000	0.000	0.000
276	A	278	LYS	1	0.808	0.898	16.713	17.298	17.298	0.000	0.000	0.000	0.000
277	A	279	ASN	0	0.016	0.025	20.703	-0.851	-0.851	0.000	0.000	0.000	0.000
278	A	280	PHE	0	0.024	0.015	15.615	-0.147	-0.147	0.000	0.000	0.000	0.000
279	A	281	SER	0	0.053	0.016	14.094	0.513	0.513	0.000	0.000	0.000	0.000
280	A	282	ASP	-1	-0.879	-0.952	14.265	-19.468	-19.468	0.000	0.000	0.000	0.000
281	A	283	ASP	-1	-0.829	-0.891	9.916	-24.443	-24.443	0.000	0.000	0.000	0.000
282	A	284	VAL	0	-0.012	0.002	8.770	-3.282	-3.282	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.877	0.918	6.410	39.444	39.444	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.863	-0.933	1.814	-77.775	-81.400	11.091	-4.484	-2.982	-0.055
285	A	287	LYS	1	0.871	0.924	5.148	28.166	28.318	-0.001	-0.006	-0.145	0.000
286	A	288	ALA	0	0.016	0.022	6.291	-1.319	-1.319	0.000	0.000	0.000	0.000
287	A	289	SER	0	-0.039	-0.029	4.701	-9.198	-9.228	-0.001	-0.012	0.044	0.000
288	A	290	LEU	0	-0.074	-0.048	4.757	-7.386	-7.359	-0.001	-0.006	-0.020	0.000
289	A	291	TYR	0	0.044	0.027	7.655	2.877	2.877	0.000	0.000	0.000	0.000
290	A	292	VAL	0	0.001	-0.007	10.456	-0.135	-0.135	0.000	0.000	0.000	0.000
291	A	293	PRO	0	-0.002	-0.010	13.164	1.100	1.100	0.000	0.000	0.000	0.000
292	A	294	MET	0	-0.001	0.022	15.939	1.141	1.141	0.000	0.000	0.000	0.000
293	A	295	THR	0	0.019	0.010	19.039	-0.278	-0.278	0.000	0.000	0.000	0.000
294	A	296	GLY	0	0.030	0.011	20.768	0.163	0.163	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.906	0.954	21.779	13.805	13.805	0.000	0.000	0.000	0.000
296	A	298	VAL	0	0.015	0.017	19.573	0.348	0.348	0.000	0.000	0.000	0.000
297	A	299	THR	0	0.023	0.003	22.891	0.271	0.271	0.000	0.000	0.000	0.000
298	A	300	ILE	0	0.012	0.016	25.760	0.371	0.371	0.000	0.000	0.000	0.000
299	A	301	ALA	0	0.023	0.009	25.247	0.399	0.399	0.000	0.000	0.000	0.000
300	A	302	MET	0	-0.064	-0.018	25.236	0.233	0.233	0.000	0.000	0.000	0.000
301	A	303	LEU	0	0.043	0.026	28.063	0.301	0.301	0.000	0.000	0.000	0.000
302	A	304	LEU	0	-0.003	0.018	30.497	0.364	0.364	0.000	0.000	0.000	0.000
303	A	305	ARG	1	0.810	0.855	27.425	11.439	11.439	0.000	0.000	0.000	0.000
304	A	306	ASN	0	-0.032	-0.016	31.648	0.158	0.158	0.000	0.000	0.000	0.000
305	A	307	MET	0	0.005	0.028	33.528	0.216	0.216	0.000	0.000	0.000	0.000
306	A	308	LEU	0	-0.010	0.002	33.400	0.254	0.254	0.000	0.000	0.000	0.000
307	A	309	ARG	1	0.818	0.897	34.436	8.732	8.732	0.000	0.000	0.000	0.000
308	A	310	LEU	0	0.004	0.014	36.728	0.210	0.210	0.000	0.000	0.000	0.000
309	A	311	VAL	0	0.045	0.024	39.602	0.225	0.225	0.000	0.000	0.000	0.000
310	A	312	ARG	1	0.897	0.945	35.583	8.786	8.786	0.000	0.000	0.000	0.000
311	A	313	ASN	0	-0.023	-0.018	39.370	0.125	0.125	0.000	0.000	0.000	0.000
312	A	314	VAL	0	0.053	0.045	42.606	0.165	0.165	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.804	-0.898	45.091	-6.752	-6.752	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.083	-0.023	42.860	0.116	0.116	0.000	0.000	0.000	0.000
315	A	317	SER	0	-0.090	-0.087	46.311	0.069	0.069	0.000	0.000	0.000	0.000
316	A	318	LYS	1	0.843	0.928	48.721	6.274	6.274	0.000	0.000	0.000	0.000
317	A	319	GLU	-1	-0.839	-0.885	51.010	-6.024	-6.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)