FMO DATABASE

FMODB ID: QV2KY

Calculation Name: 1A2O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A2O

Chain ID: A

ChEMBL ID:

UniProt ID: P04042

Base Structure: X-ray

Registration Date: 2023-09-24

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	347
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5281322.686463
FMO2-HF: Nuclear repulsion	5147366.919338
FMO2-HF: Total energy	-133955.767125
FMO2-MP2: Total energy	-134334.86648

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.
-10.441	-4.741	3.65	-3.858	-5.49	-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 : -0.013 / q_NPA : -0.014

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	LYS	1	0.769	0.868	3.232	-2.192	1.457	0.044	-1.701	-1.991	0.001
4	A	4	ILE	0	-0.047	0.001	4.843	-0.169	0.050	-0.001	-0.024	-0.193	0.000
5	A	5	ARG	1	0.852	0.920	7.973	-0.360	-0.360	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.014	-0.011	10.193	0.044	0.044	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.005	-0.003	13.583	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.005	-0.006	17.025	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.042	-0.035	19.808	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.796	-0.918	23.530	0.048	0.048	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.846	-0.926	25.739	0.026	0.026	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.007	0.019	27.275	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.006	-0.005	25.519	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.005	0.010	24.264	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.001	0.007	23.645	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.870	0.917	21.471	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.038	-0.010	19.072	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.054	0.032	18.756	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.023	-0.009	17.845	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.065	-0.058	15.290	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.869	-0.922	13.972	0.122	0.122	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.042	-0.028	13.697	0.043	0.043	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.012	0.016	11.177	0.032	0.032	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.058	0.011	9.538	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.100	-0.041	9.042	0.174	0.174	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.014	0.012	7.885	0.180	0.180	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.047	0.007	2.870	-1.518	-0.915	1.405	-0.618	-1.390	0.002
28	A	28	ASP	-1	-0.836	-0.928	2.330	-6.772	-5.642	2.203	-1.500	-1.833	-0.021
29	A	29	MET	0	-0.110	-0.029	4.859	0.335	0.434	-0.001	-0.015	-0.083	0.000
30	A	30	GLU	-1	-0.803	-0.874	6.227	-0.572	-0.572	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.046	-0.007	9.061	0.044	0.044	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.033	-0.006	12.318	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.026	-0.021	13.587	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.005	-0.011	17.348	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.023	-0.013	20.380	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.028	-0.004	23.894	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.718	-0.865	27.345	0.028	0.028	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.047	0.002	27.162	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.082	-0.031	27.860	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.045	0.011	24.754	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.013	0.013	23.359	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.942	0.977	23.142	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.885	-0.927	24.930	0.031	0.031	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.013	-0.014	20.382	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.015	0.000	19.295	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.797	0.883	19.455	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.888	0.968	19.450	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.033	-0.003	15.386	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.035	-0.007	14.974	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.009	0.020	13.691	0.027	0.027	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.811	-0.892	10.430	0.365	0.365	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.048	-0.031	13.455	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.007	0.007	15.728	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.006	-0.003	17.218	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.032	-0.001	20.058	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.782	-0.869	23.817	0.050	0.050	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.020	-0.032	26.394	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.941	-0.948	29.918	0.038	0.038	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.031	-0.001	28.154	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.015	0.005	32.380	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.938	0.968	34.925	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.078	-0.037	32.489	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.753	-0.867	32.425	0.039	0.039	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.026	-0.008	29.105	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.032	-0.009	29.591	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.846	-0.928	31.888	0.038	0.038	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.033	0.002	24.492	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.022	0.020	25.832	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.805	-0.881	28.454	0.047	0.047	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.780	0.873	31.022	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.038	-0.009	23.172	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.029	-0.011	24.104	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.838	0.911	27.624	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.055	-0.022	29.226	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.880	0.929	24.106	-0.069	-0.069	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.036	0.035	24.060	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.003	0.002	18.414	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.023	0.006	16.398	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.014	0.018	18.982	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.014	-0.004	17.925	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	MET	0	0.002	0.005	21.068	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.004	-0.002	21.981	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.001	-0.025	24.675	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.006	-0.006	27.855	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.001	-0.021	29.422	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.000	0.004	32.139	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.023	0.008	35.590	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.886	0.936	36.930	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.088	0.044	33.168	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.025	0.026	32.330	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.845	-0.895	33.473	0.036	0.036	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.003	-0.003	31.771	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.016	0.011	28.079	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.038	-0.014	30.220	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.859	0.925	32.432	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.072	0.030	28.467	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.016	-0.001	26.346	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.837	-0.883	29.170	0.045	0.045	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.057	-0.032	30.062	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.022	0.023	27.383	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.021	-0.005	24.473	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.025	-0.010	20.046	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.796	-0.898	21.105	0.081	0.081	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.069	-0.034	23.083	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.035	0.019	19.589	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.028	-0.010	23.047	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.940	0.960	24.543	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.050	-0.013	26.790	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.010	0.009	30.276	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.006	-0.006	26.210	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.074	0.036	24.949	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.067	-0.037	25.870	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.918	0.939	29.379	-0.044	-0.044	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.831	-0.910	24.947	0.068	0.068	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.012	0.000	24.634	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	MET	0	0.046	0.007	19.611	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.014	0.025	17.407	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.011	0.000	17.923	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.011	0.007	19.509	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.046	0.022	14.505	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.800	-0.897	12.698	0.149	0.149	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.044	-0.003	15.635	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.040	0.006	15.138	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.036	0.027	11.483	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.883	-0.930	12.989	0.075	0.075	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.835	0.909	15.034	-0.081	-0.081	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.016	-0.008	11.822	0.010	0.010	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.772	0.865	8.714	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.005	-0.025	12.600	0.037	0.037	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.010	-0.015	15.979	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.005	-0.004	11.556	0.009	0.009	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.771	0.898	7.942	-0.167	-0.167	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.003	0.027	14.984	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.852	0.931	18.683	-0.093	-0.093	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.041	0.001	19.592	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.033	-0.018	22.868	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.050	-0.022	25.281	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.011	-0.011	25.155	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.921	0.978	27.681	-0.067	-0.067	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.006	-0.008	29.767	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.009	-0.002	33.183	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.020	-0.006	35.639	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.023	0.019	38.569	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.016	0.002	39.043	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.013	-0.004	42.035	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.014	-0.028	43.627	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.022	0.035	43.899	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.808	0.894	47.026	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.010	-0.005	50.244	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.047	0.027	52.385	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.011	0.020	54.502	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.011	0.000	54.306	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.008	0.017	50.653	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.008	-0.001	54.681	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.016	-0.009	53.259	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.778	-0.848	52.080	0.024	0.024	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.762	0.897	49.616	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.006	0.000	44.228	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.013	-0.002	40.753	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.007	0.006	39.103	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.009	-0.015	34.692	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.038	0.012	32.487	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.028	-0.003	29.269	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.006	-0.019	24.711	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.049	0.021	20.873	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.059	0.021	24.071	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.012	-0.011	26.402	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.000	-0.005	29.307	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.750	-0.861	30.421	0.049	0.049	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.021	-0.009	30.589	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.035	-0.002	32.521	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.829	0.905	34.923	-0.048	-0.048	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.038	-0.036	34.710	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.016	-0.006	36.093	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.021	0.019	38.637	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.073	0.038	40.500	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.040	-0.022	41.004	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.004	0.029	42.891	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.003	0.010	46.023	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.022	-0.011	49.483	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.044	-0.045	51.436	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.011	-0.001	47.010	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.011	0.008	47.066	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.016	0.023	46.893	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.032	0.010	40.641	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.010	-0.001	40.540	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.017	0.002	35.305	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.006	0.008	31.520	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.018	-0.023	28.037	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.036	-0.023	25.737	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	MET	0	-0.007	0.011	27.664	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.052	0.034	26.999	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.069	0.028	29.731	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.015	0.021	33.191	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.002	-0.003	29.765	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.014	-0.020	32.785	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.861	0.933	34.964	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.006	-0.019	35.793	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.006	-0.011	33.967	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.021	0.019	36.424	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.839	-0.913	39.517	0.032	0.032	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.721	0.804	36.742	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.029	0.010	36.865	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.018	0.024	40.417	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.886	0.952	43.229	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.049	-0.020	39.505	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	CYS	0	-0.034	-0.011	42.221	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLN	0	0.024	0.012	44.739	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.034	0.003	43.553	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.001	-0.003	46.513	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.029	-0.023	40.679	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.747	0.832	43.119	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.787	-0.888	37.632	0.040	0.040	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.027	-0.004	40.383	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.868	-0.924	41.755	0.029	0.029	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.839	-0.942	44.369	0.029	0.029	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.020	0.020	45.619	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.785	-0.871	45.459	0.028	0.028	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.977	0.976	48.696	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.025	0.028	46.029	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.023	-0.025	48.713	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.050	0.019	49.315	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.042	0.036	49.791	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	HIS	1	0.781	0.879	47.263	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.035	0.023	41.640	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.057	-0.031	42.042	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.003	-0.003	35.984	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.041	0.003	34.974	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.012	0.006	35.401	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.044	0.009	32.388	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.909	-0.939	30.688	0.051	0.051	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.843	0.914	32.038	-0.039	-0.039	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.047	-0.047	31.573	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.016	0.002	35.732	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.846	-0.910	37.681	0.034	0.034	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.008	0.014	40.356	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.008	0.002	43.673	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.780	0.845	46.732	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.020	0.024	50.531	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.010	0.001	53.781	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.017	0.010	56.025	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.051	-0.008	54.132	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.013	-0.017	48.622	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.110	-0.060	48.227	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.020	0.012	42.698	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.817	0.912	42.084	-0.032	-0.032	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.014	-0.012	39.379	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	HIS	0	-0.037	-0.029	37.247	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.783	-0.872	36.333	0.040	0.040	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.011	0.015	35.923	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.038	0.001	31.569	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.012	0.023	27.618	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.021	0.024	28.947	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.035	-0.034	25.838	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.887	0.940	22.115	-0.064	-0.064	0.000	0.000	0.000	0.000
256	A	256	HIS	1	0.937	0.979	22.706	-0.069	-0.069	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.812	0.892	26.983	-0.051	-0.051	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.035	0.031	30.159	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.095	-0.057	30.104	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.017	-0.001	30.261	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.779	-0.876	30.972	0.047	0.047	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.055	-0.024	33.096	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.015	0.024	35.229	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.009	-0.004	33.663	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.065	0.027	33.928	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.071	-0.028	38.673	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.031	0.003	40.688	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.009	-0.003	40.790	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.879	0.943	42.782	-0.028	-0.028	0.000	0.000	0.000	0.000
270	A	270	HIS	0	-0.050	-0.030	44.889	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.060	0.027	45.556	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.029	0.022	45.046	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.903	0.947	45.874	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.110	-0.066	48.117	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.017	0.002	43.707	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.018	-0.004	41.102	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.024	0.007	38.538	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.027	-0.026	35.018	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.001	0.012	29.623	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.002	-0.014	30.479	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	THR	0	0.015	-0.010	25.319	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.019	-0.008	24.207	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	MET	0	0.028	0.019	17.208	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.003	0.001	21.311	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.040	-0.005	22.264	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.759	-0.846	25.357	0.052	0.052	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.055	0.017	27.759	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.002	0.008	28.498	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.045	0.009	30.564	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.015	-0.015	32.818	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	MET	0	-0.041	-0.008	33.591	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.027	0.017	34.640	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.008	0.012	36.397	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	MET	0	-0.063	-0.032	38.552	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.002	0.010	38.854	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.037	-0.025	39.001	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.037	-0.003	42.364	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.015	-0.014	44.170	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.037	-0.007	42.033	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	TRP	0	-0.035	-0.026	41.352	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.001	-0.034	37.098	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.041	-0.015	36.227	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.052	0.023	31.257	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	GLN	0	0.017	0.006	29.890	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.005	-0.003	29.725	0.008	0.008	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.835	-0.933	22.836	0.108	0.108	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.022	-0.018	25.808	0.007	0.007	0.000	0.000	0.000	0.000
308	A	308	SER	0	0.013	-0.012	27.862	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	CYS	0	-0.086	-0.003	25.513	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	310	VAL	0	0.045	0.020	23.070	0.005	0.005	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.006	-0.004	19.838	0.013	0.013	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.034	0.010	22.159	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.000	0.011	22.014	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	314	MET	0	-0.027	0.015	22.741	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.001	-0.018	25.931	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.873	0.954	20.123	-0.107	-0.107	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.798	-0.896	22.930	0.076	0.076	0.000	0.000	0.000	0.000
318	A	318	ALA	0	0.015	-0.001	26.608	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	ILE	0	-0.052	-0.022	29.194	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.048	-0.037	24.998	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.069	-0.022	29.171	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.018	0.016	31.492	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.013	-0.004	33.739	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.032	-0.018	32.717	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	SER	0	0.019	0.022	36.006	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.789	-0.875	37.609	0.036	0.036	0.000	0.000	0.000	0.000
327	A	327	VAL	0	0.018	0.000	31.624	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.009	0.001	34.495	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.770	-0.862	33.400	0.060	0.060	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.019	0.015	31.868	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	331	SER	0	-0.050	-0.043	34.702	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	332	GLN	0	-0.018	-0.024	37.722	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	333	VAL	0	0.003	0.010	35.042	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	SER	0	0.012	-0.005	38.463	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	GLN	0	-0.017	-0.012	41.092	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	GLN	0	0.007	-0.011	40.950	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	337	MET	0	-0.006	0.012	40.414	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.032	0.016	42.622	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.007	0.019	46.060	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.800	0.891	42.860	-0.035	-0.035	0.000	0.000	0.000	0.000
341	A	341	ILE	0	-0.012	0.015	45.867	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.036	-0.043	47.616	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.019	0.004	50.329	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	GLY	0	0.041	0.019	51.858	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	GLN	0	0.037	0.038	50.041	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.019	-0.015	53.776	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.000	0.018	56.153	-0.001	-0.001	0.000	0.000	0.000	0.000

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