FMO DATABASE

FMODB ID: 432VN

Calculation Name: 1ZB1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZB1

Chain ID: A

ChEMBL ID:

UniProt ID: P48582

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6110061.527704
FMO2-HF: Nuclear repulsion	5960551.061966
FMO2-HF: Total energy	-149510.465739
FMO2-MP2: Total energy	-149949.332849

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-10.514	-2.592	6.964	-3.819	-11.064	-0.018

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.020

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	3	PRO	0	0.042	0.029	3.805	-1.698	-0.204	-0.012	-0.613	-0.869	0.002
4	A	4	TYR	0	0.004	0.001	5.592	0.784	0.784	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.006	0.004	8.172	0.047	0.047	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.027	-0.013	11.194	0.101	0.101	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.912	-0.938	14.293	-0.440	-0.440	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.002	-0.003	17.462	0.041	0.041	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.882	0.941	20.202	0.378	0.378	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.002	0.001	23.868	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.765	0.871	26.796	0.197	0.197	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.820	-0.898	30.185	-0.178	-0.178	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.034	-0.043	33.033	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.790	-0.854	36.467	-0.105	-0.105	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.777	0.877	39.977	0.094	0.094	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.011	0.009	41.732	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.851	-0.930	43.738	-0.075	-0.075	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.072	-0.001	42.109	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.866	0.924	47.184	0.071	0.071	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.943	0.974	50.407	0.071	0.071	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.007	0.012	49.765	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.063	0.029	49.778	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.034	-0.023	51.814	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.090	-0.059	54.259	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.022	0.017	53.342	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.043	0.027	54.950	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.834	0.918	57.176	0.058	0.058	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.921	0.973	55.619	0.063	0.063	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.057	-0.018	57.711	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.006	-0.006	58.351	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.084	0.048	63.052	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.020	-0.014	64.086	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.035	-0.033	65.170	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.012	-0.012	64.843	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	TRP	0	0.025	0.018	57.239	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.948	0.972	59.814	0.045	0.045	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.007	0.010	59.859	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.025	-0.003	57.621	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.076	-0.054	52.705	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.802	-0.890	52.295	-0.062	-0.062	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.767	-0.863	52.215	-0.066	-0.066	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.904	0.942	48.952	0.065	0.065	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.026	0.015	48.287	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.008	-0.030	47.231	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.009	-0.004	47.472	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.833	-0.896	44.575	-0.081	-0.081	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.032	0.004	42.182	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.807	-0.901	42.377	-0.094	-0.094	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.007	0.012	40.837	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.034	-0.006	37.037	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.822	0.888	37.657	0.118	0.118	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.014	0.007	37.301	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.001	-0.010	35.870	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.041	-0.011	33.268	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.055	-0.044	32.394	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.039	0.030	33.321	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.947	-0.979	30.879	-0.139	-0.139	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.066	-0.014	30.464	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.056	0.031	26.202	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.096	0.045	22.327	0.013	0.013	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.040	0.008	24.024	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.039	-0.010	26.133	0.012	0.012	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.063	0.027	27.186	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.016	0.014	25.924	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.840	-0.909	28.339	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.054	-0.033	31.274	0.017	0.017	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.011	-0.028	30.319	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.007	0.019	28.361	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.838	0.923	32.462	0.135	0.135	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.000	-0.035	35.601	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.027	-0.008	33.629	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.009	-0.014	35.785	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.031	-0.013	37.802	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.034	0.009	37.456	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.794	-0.877	37.194	-0.121	-0.121	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.032	0.018	39.914	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.014	-0.004	43.099	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.031	-0.021	41.450	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.015	-0.009	39.919	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.828	0.928	45.096	0.084	0.084	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.033	-0.009	47.455	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.051	0.033	45.938	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.005	-0.012	46.542	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.925	0.954	47.499	0.067	0.067	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.041	0.019	46.733	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.044	0.012	47.195	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.874	0.932	48.352	0.065	0.065	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.001	0.009	47.602	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.851	0.932	49.419	0.072	0.072	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.004	0.035	45.480	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.870	-0.937	45.725	-0.086	-0.086	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.035	-0.014	40.387	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.004	-0.014	40.080	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	TRP	0	-0.033	-0.018	32.631	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.023	-0.016	34.131	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.812	-0.886	31.456	-0.174	-0.174	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.001	-0.003	26.643	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.904	-0.961	28.394	-0.170	-0.170	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.080	-0.035	21.923	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.029	-0.034	23.725	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.030	0.013	25.353	0.018	0.018	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.005	0.032	27.715	0.014	0.014	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.007	-0.015	29.670	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.838	0.913	29.655	0.175	0.175	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.096	0.054	33.945	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.089	-0.023	35.311	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.840	0.913	35.895	0.099	0.099	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.051	-0.030	35.582	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.031	0.015	40.166	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.013	0.006	41.207	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.008	-0.034	43.135	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.043	-0.018	42.018	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.057	0.016	41.815	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.013	0.012	38.768	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.023	0.029	36.703	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.669	-0.778	36.522	-0.133	-0.133	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.791	0.898	35.964	0.120	0.120	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.007	-0.006	33.027	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	CYS	0	0.000	0.002	31.557	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.009	-0.016	31.115	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.024	-0.019	28.344	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.024	0.012	25.403	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.054	0.022	26.040	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.040	-0.004	26.051	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.004	0.000	23.364	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.038	0.018	21.763	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.032	0.025	21.407	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.033	-0.022	20.874	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.035	-0.038	17.060	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.015	0.000	17.230	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.024	-0.002	18.826	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.025	-0.012	14.945	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.906	0.948	13.923	0.644	0.644	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.921	-0.964	14.647	-0.333	-0.333	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.006	-0.001	16.428	0.061	0.061	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.072	-0.021	9.589	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.043	-0.026	10.843	-0.103	-0.103	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.844	-0.920	12.052	-0.312	-0.312	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.791	-0.880	11.064	-0.420	-0.420	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.035	-0.007	5.180	0.048	0.048	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.862	0.928	12.002	0.294	0.294	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.023	-0.016	15.386	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.057	0.010	12.989	0.031	0.031	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.008	0.014	11.436	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.009	0.006	14.538	0.040	0.040	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.014	-0.012	17.788	0.069	0.069	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.081	0.045	12.504	0.036	0.036	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.041	-0.027	16.677	0.031	0.031	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.864	0.937	18.545	0.323	0.323	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.033	0.024	18.894	0.028	0.028	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.016	-0.012	18.468	0.017	0.017	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.012	-0.026	20.462	0.028	0.028	0.000	0.000	0.000	0.000
153	A	153	CYS	0	-0.051	-0.028	23.862	0.026	0.026	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.023	-0.003	20.518	0.019	0.019	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.856	-0.908	23.793	-0.241	-0.241	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.040	0.024	25.508	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.020	-0.011	27.078	0.017	0.017	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.057	-0.017	26.908	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.846	-0.897	28.364	-0.173	-0.173	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.089	-0.045	31.190	0.021	0.021	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.066	-0.032	32.635	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.037	0.015	33.591	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.040	-0.010	35.761	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.021	0.013	34.503	0.008	0.008	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.030	-0.007	36.644	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.024	-0.034	32.790	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.079	0.034	29.692	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.700	-0.809	28.132	-0.233	-0.233	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.083	-0.054	28.296	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.078	-0.011	30.243	0.013	0.013	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.020	-0.028	28.973	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.821	-0.931	27.138	-0.200	-0.200	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.035	0.010	25.123	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.012	-0.005	24.071	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.800	0.872	23.381	0.203	0.203	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.010	-0.003	18.108	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.038	0.012	19.359	-0.047	-0.047	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.000	0.006	19.032	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.017	-0.026	17.711	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.029	0.018	14.420	-0.060	-0.060	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.056	-0.017	14.034	-0.100	-0.100	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.019	-0.018	14.673	-0.058	-0.058	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.005	-0.010	11.602	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.818	-0.920	9.865	-1.223	-1.223	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.021	-0.003	9.984	-0.150	-0.150	0.000	0.000	0.000	0.000
186	A	186	GLN	0	0.018	0.001	10.189	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.752	-0.845	5.203	-2.838	-2.838	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.008	-0.014	6.614	-0.170	-0.170	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.022	-0.011	8.275	0.119	0.119	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.010	-0.005	5.619	0.167	0.167	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.026	0.000	2.436	-0.678	0.394	0.765	-0.267	-1.570	0.000
192	A	192	LYS	1	0.861	0.949	5.747	0.411	0.411	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.007	-0.005	8.831	0.130	0.130	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.002	-0.006	4.636	-0.017	0.244	0.007	-0.043	-0.224	0.000
195	A	195	ASN	0	-0.082	-0.046	4.541	0.341	0.391	-0.001	-0.002	-0.046	0.000
196	A	196	ASP	-1	-0.841	-0.881	7.840	0.142	0.142	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.004	0.006	11.550	0.071	0.071	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.026	-0.003	12.956	0.034	0.034	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.007	-0.038	12.937	0.012	0.012	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.104	-0.046	10.022	0.047	0.047	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.880	0.932	11.829	-0.200	-0.200	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.032	-0.010	14.763	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	203	TYR	0	0.038	0.010	13.359	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.053	0.019	13.895	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.019	-0.010	13.975	-0.033	-0.033	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.070	0.036	8.551	-0.081	-0.081	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.002	0.011	10.261	-0.077	-0.077	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.961	0.991	12.039	-0.062	-0.062	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.015	0.012	10.639	-0.062	-0.062	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.013	-0.001	7.851	-0.106	-0.106	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.806	0.904	8.919	-0.036	-0.036	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.026	-0.013	11.947	-0.043	-0.043	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.030	0.012	6.684	-0.068	-0.068	0.000	0.000	0.000	0.000
214	A	214	CYS	0	-0.104	-0.025	9.880	-0.036	-0.036	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.031	-0.006	10.763	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.007	0.002	12.499	0.017	0.017	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.040	0.009	8.042	0.012	0.012	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.088	-0.052	12.761	0.026	0.026	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.895	0.968	15.430	0.383	0.383	0.000	0.000	0.000	0.000
220	A	220	CYS	0	-0.040	-0.002	15.177	0.017	0.017	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.021	-0.025	15.402	0.062	0.062	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.794	-0.900	17.282	-0.208	-0.208	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.012	0.010	20.322	0.014	0.014	0.000	0.000	0.000	0.000
224	A	224	MET	0	-0.016	-0.012	17.841	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.825	0.916	19.976	0.225	0.225	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-1.011	-0.991	22.799	-0.174	-0.174	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.016	-0.002	24.292	0.013	0.013	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.903	-0.961	24.541	-0.166	-0.166	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.894	-0.941	25.922	-0.150	-0.150	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.871	-0.938	22.280	-0.254	-0.254	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.092	-0.055	24.170	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.000	-0.011	26.707	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.047	-0.008	21.145	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	TYR	0	-0.038	-0.051	23.405	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.004	0.010	21.477	0.006	0.006	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.833	-0.926	18.815	-0.316	-0.316	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.042	0.015	19.418	-0.035	-0.035	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.890	0.946	15.800	0.477	0.477	0.000	0.000	0.000	0.000
239	A	239	TRP	0	0.015	0.007	14.747	-0.058	-0.058	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.917	0.974	14.532	0.186	0.186	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.002	-0.011	14.468	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.019	0.004	9.357	-0.032	-0.032	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.014	0.015	9.966	-0.162	-0.162	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.002	0.000	11.579	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	CYS	0	-0.065	-0.002	8.715	0.007	0.007	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.846	0.906	6.151	2.048	2.048	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.015	0.015	7.729	0.058	0.058	0.000	0.000	0.000	0.000
248	A	248	HIS	0	-0.016	-0.011	10.352	0.085	0.085	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.051	0.018	2.254	-1.403	-0.948	2.229	-0.563	-2.121	0.000
250	A	250	TYR	0	-0.037	-0.061	2.622	-1.316	-0.260	0.513	-0.413	-1.156	-0.005
251	A	251	LYS	1	0.921	0.958	6.842	0.387	0.387	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.046	-0.032	8.594	0.152	0.152	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.016	0.017	3.887	-0.244	0.037	0.002	-0.046	-0.238	0.000
254	A	254	SER	0	-0.036	-0.033	7.796	0.019	0.019	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.011	0.014	10.563	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.047	0.025	8.768	-0.059	-0.059	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.006	-0.004	7.262	0.047	0.047	0.000	0.000	0.000	0.000
258	A	258	HIS	0	-0.033	-0.014	12.474	-0.077	-0.077	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.024	0.009	15.187	-0.040	-0.040	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.000	-0.002	12.327	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	261	HIS	0	-0.058	-0.023	16.284	-0.045	-0.045	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.006	0.008	18.469	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.813	-0.892	18.746	0.322	0.322	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.907	-0.945	19.723	0.235	0.235	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.954	-0.960	21.928	0.097	0.097	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.083	-0.047	24.465	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.830	0.899	24.129	-0.126	-0.126	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.076	0.024	23.612	0.013	0.013	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.079	0.055	24.209	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.876	-0.956	23.327	0.105	0.105	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.002	-0.010	19.878	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.018	0.004	19.385	0.030	0.030	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.031	0.022	20.507	0.009	0.009	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.004	-0.020	16.704	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.014	-0.006	14.304	0.035	0.035	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.878	-0.919	16.172	0.195	0.195	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.006	-0.013	15.416	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.037	-0.033	11.392	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	MET	0	0.046	0.038	12.788	0.034	0.034	0.000	0.000	0.000	0.000
280	A	280	GLN	0	-0.025	-0.019	14.663	-0.051	-0.051	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.015	0.014	11.958	-0.092	-0.092	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.016	0.018	8.287	-0.097	-0.097	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.006	0.007	11.193	-0.084	-0.084	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.043	-0.031	14.115	-0.051	-0.051	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.048	-0.039	9.452	-0.068	-0.068	0.000	0.000	0.000	0.000
286	A	286	LEU	0	0.009	0.012	10.634	-0.101	-0.101	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.042	-0.020	12.502	-0.038	-0.038	0.000	0.000	0.000	0.000
288	A	288	PHE	0	-0.011	-0.008	12.251	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.953	0.979	9.283	0.014	0.014	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.021	-0.015	10.481	-0.089	-0.089	0.000	0.000	0.000	0.000
291	A	291	TRP	0	0.029	0.002	11.588	0.068	0.068	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.022	0.009	5.690	-0.073	-0.073	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.013	0.004	7.065	-0.221	-0.221	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.917	-0.949	8.019	-0.076	-0.076	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.106	-0.057	4.752	0.197	0.368	-0.001	-0.019	-0.150	0.000
296	A	296	ILE	0	-0.004	-0.011	2.222	-5.554	-2.598	3.457	-1.977	-4.435	-0.015
297	A	297	ASP	-1	-0.860	-0.909	3.462	1.631	1.757	0.005	0.124	-0.255	0.000
298	A	298	PHE	0	0.011	-0.031	5.557	0.296	0.296	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.914	-0.957	7.552	0.384	0.384	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.061	0.039	8.503	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	301	PHE	0	-0.032	-0.022	6.256	0.194	0.194	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.934	0.952	8.238	-0.420	-0.420	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.845	-0.908	11.698	0.466	0.466	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.072	-0.036	9.653	-0.056	-0.056	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.009	0.003	10.736	-0.084	-0.084	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.796	-0.883	13.409	0.252	0.252	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.791	0.874	14.283	-0.604	-0.604	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.821	0.902	15.146	-0.425	-0.425	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.016	-0.018	17.167	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.848	0.920	18.815	-0.358	-0.358	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.892	-0.932	18.810	0.361	0.361	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.021	-0.017	19.759	-0.024	-0.024	0.000	0.000	0.000	0.000
313	A	313	ILE	0	0.027	0.014	22.810	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.839	0.903	25.102	-0.210	-0.210	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.841	-0.897	26.388	0.178	0.178	0.000	0.000	0.000	0.000
316	A	316	ASN	0	-0.040	-0.054	27.090	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.847	-0.916	29.137	0.129	0.129	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.133	-0.077	30.676	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	319	ILE	0	-0.071	-0.029	30.561	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	320	TYR	0	-0.042	-0.004	29.382	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	321	HIS	0	0.003	0.005	30.634	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.896	-0.932	28.653	0.122	0.122	0.000	0.000	0.000	0.000
323	A	323	SER	0	-0.058	-0.025	30.002	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.022	0.000	24.735	0.006	0.006	0.000	0.000	0.000	0.000
325	A	325	PRO	0	-0.053	-0.024	25.283	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	326	ALA	0	-0.005	0.004	25.574	0.006	0.006	0.000	0.000	0.000	0.000
327	A	327	VAL	0	0.000	-0.004	22.904	0.006	0.006	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.003	0.014	19.321	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	329	GLN	0	0.030	0.010	22.498	-0.017	-0.017	0.000	0.000	0.000	0.000
330	A	330	VAL	0	0.091	0.040	17.555	0.011	0.011	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.878	-0.930	18.719	-0.059	-0.059	0.000	0.000	0.000	0.000
332	A	332	SER	0	-0.043	-0.025	20.324	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.077	-0.016	14.469	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.940	0.959	17.883	-0.031	-0.031	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.012	-0.003	15.281	0.008	0.008	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.042	-0.018	14.849	0.015	0.015	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.791	-0.904	14.533	-0.376	-0.376	0.000	0.000	0.000	0.000
338	A	338	ALA	0	-0.049	-0.028	14.249	0.039	0.039	0.000	0.000	0.000	0.000
339	A	339	ILE	0	-0.037	-0.004	13.615	0.002	0.002	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.935	0.970	17.328	0.194	0.194	0.000	0.000	0.000	0.000
341	A	341	SER	0	0.050	0.028	21.114	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	PRO	0	-0.044	-0.006	22.485	0.022	0.022	0.000	0.000	0.000	0.000
343	A	343	THR	0	0.019	-0.007	25.834	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	344	TRP	0	0.114	0.050	28.238	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.833	-0.917	29.207	-0.154	-0.154	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.937	0.962	29.678	0.145	0.145	0.000	0.000	0.000	0.000
347	A	347	ILE	0	-0.051	-0.010	25.057	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.007	-0.005	29.207	0.003	0.003	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.958	-0.979	32.365	-0.112	-0.112	0.000	0.000	0.000	0.000
350	A	350	PRO	0	-0.040	-0.021	31.573	0.009	0.009	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.003	-0.002	30.514	0.003	0.003	0.000	0.000	0.000	0.000
352	A	352	MET	0	-0.031	0.001	35.992	0.005	0.005	0.000	0.000	0.000	0.000
353	A	353	GLN	0	0.056	0.015	38.845	0.006	0.006	0.000	0.000	0.000	0.000
354	A	354	ASP	-1	-0.859	-0.918	39.930	-0.091	-0.091	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.052	-0.024	38.916	0.004	0.004	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.002	0.001	42.034	0.004	0.004	0.000	0.000	0.000	0.000
357	A	357	ASN	0	-0.082	-0.055	44.659	0.007	0.007	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.837	0.933	43.132	0.092	0.092	0.000	0.000	0.000	0.000
359	A	359	TYR	0	-0.007	-0.022	42.583	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	ASP	-1	-0.758	-0.848	47.393	-0.067	-0.067	0.000	0.000	0.000	0.000
361	A	361	SER	0	-0.003	-0.013	49.948	0.002	0.002	0.000	0.000	0.000	0.000
362	A	362	LEU	0	-0.009	0.005	47.656	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.029	-0.032	43.607	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.839	0.901	50.490	0.062	0.062	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.007	0.023	54.025	0.002	0.002	0.000	0.000	0.000	0.000
366	A	366	ILE	0	-0.072	-0.034	49.858	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	ILE	0	-0.043	-0.010	52.282	0.002	0.002	0.000	0.000	0.000	0.000

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