FMO DATABASE

FMODB ID: 3J16L

Calculation Name: 1P74-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P74

Chain ID: A

ChEMBL ID:

UniProt ID: P43876

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	OptH
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	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3597533.7986
FMO2-HF: Nuclear repulsion	3492856.271292
FMO2-HF: Total energy	-104677.527308
FMO2-MP2: Total energy	-104982.109852

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.
-7.555	-1.857	6.502	-3.275	-8.926	-0.016

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 : -0.019 / q_NPA : -0.030

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	LEU	0	0.044	0.022	3.805	0.487	1.769	-0.005	-0.411	-0.867	0.003
4	A	4	TYR	0	0.022	0.017	5.310	0.286	0.343	-0.001	-0.002	-0.053	0.000
5	A	5	ALA	0	0.025	-0.001	8.604	0.056	0.056	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.055	0.021	11.392	0.026	0.026	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.054	0.014	13.948	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.004	-0.017	17.393	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.068	0.008	20.726	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.087	0.018	23.511	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.018	-0.008	17.592	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.007	0.007	19.411	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.017	0.014	20.472	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.014	-0.010	17.639	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.939	0.955	17.437	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.009	0.006	15.080	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.047	0.017	11.764	0.031	0.031	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.011	0.001	11.145	0.043	0.043	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.006	-0.006	12.782	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.028	-0.001	10.654	0.062	0.062	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.015	0.007	6.914	0.198	0.198	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.873	0.946	8.432	-0.145	-0.145	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.022	-0.005	11.157	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.046	0.015	6.552	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.015	0.002	7.919	0.036	0.036	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.010	-0.003	8.701	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.024	-0.007	11.048	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.003	0.011	8.535	0.085	0.085	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.030	-0.014	6.921	0.248	0.248	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.012	-0.013	2.307	-1.415	-1.054	2.788	-0.801	-2.348	-0.002
31	A	31	MET	0	-0.065	-0.007	2.932	-1.807	0.651	0.692	-1.157	-1.993	-0.010
32	A	32	GLU	-1	-0.896	-0.942	2.656	-2.999	-1.442	3.015	-1.004	-3.568	-0.007
33	A	33	TYR	0	-0.018	-0.039	4.396	-1.058	-1.075	0.013	0.100	-0.097	0.000
34	A	34	ILE	0	0.032	0.007	7.820	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.029	-0.019	10.405	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.929	0.978	11.631	0.475	0.475	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.025	-0.022	15.249	0.023	0.023	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.008	0.014	18.975	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.811	-0.903	20.580	-0.102	-0.102	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.035	-0.046	23.714	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.886	-0.923	26.730	-0.075	-0.075	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.067	-0.043	24.096	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.009	-0.003	19.372	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.785	-0.897	20.588	-0.114	-0.114	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.036	0.015	21.212	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.003	0.010	18.242	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.039	-0.019	15.783	-0.047	-0.047	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.046	0.005	16.201	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.040	0.038	16.976	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.016	-0.002	10.304	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.043	-0.040	11.989	-0.113	-0.113	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.948	-0.966	12.783	-0.347	-0.347	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-1.001	-0.992	10.876	-0.756	-0.756	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.030	-0.015	8.287	-0.265	-0.265	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.049	-0.008	8.077	-0.140	-0.140	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.956	0.970	7.299	0.108	0.108	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.031	0.008	9.974	0.166	0.166	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.046	-0.018	11.196	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.009	0.000	13.534	0.057	0.057	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.015	0.022	16.546	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.055	-0.039	19.614	0.020	0.020	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.036	0.028	22.400	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.024	-0.017	24.417	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.042	-0.016	21.546	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.922	0.980	23.711	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.901	-0.956	24.820	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.814	0.882	25.452	0.084	0.084	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.003	-0.003	21.124	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.018	-0.019	22.961	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.027	-0.015	25.058	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.025	-0.002	21.883	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.093	-0.031	22.485	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.816	-0.873	21.928	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.874	-0.941	22.965	0.022	0.022	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.004	-0.019	23.967	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.023	-0.002	24.587	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.064	0.024	26.413	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.856	0.905	23.895	-0.076	-0.076	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.012	0.013	25.346	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.950	0.981	27.404	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.031	-0.012	30.644	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.038	-0.003	29.260	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.904	-0.951	30.855	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.046	0.013	27.139	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.061	0.000	22.520	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.005	0.003	21.544	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.010	-0.016	16.986	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.070	0.045	16.784	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.896	0.950	13.858	-0.193	-0.193	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.980	1.004	10.809	0.369	0.369	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.092	-0.045	13.862	0.042	0.042	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.937	-0.973	13.902	0.219	0.219	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.915	-0.965	15.583	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.013	0.001	16.630	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.866	0.958	17.686	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.016	-0.007	16.942	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.019	-0.014	18.665	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.035	0.003	19.379	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.781	-0.863	21.080	0.080	0.080	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.045	-0.061	22.460	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.027	0.004	20.176	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.843	-0.927	23.537	0.036	0.036	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.054	0.022	25.752	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.021	-0.004	23.515	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.022	0.013	24.555	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.028	-0.018	25.187	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.023	0.008	28.694	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.031	0.030	24.352	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.749	-0.841	27.002	0.068	0.068	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.012	0.004	28.166	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.021	-0.012	29.679	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.861	0.939	26.486	-0.071	-0.071	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.064	-0.038	30.015	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.068	-0.027	32.961	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.038	-0.018	34.909	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.003	0.005	32.977	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.967	0.990	36.500	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.029	0.022	39.235	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.032	-0.021	40.966	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.032	-0.015	38.728	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	HIS	0	0.010	0.012	43.047	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.012	-0.017	38.427	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.004	0.019	41.808	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.017	-0.010	36.966	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.020	0.001	39.936	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.012	-0.033	39.045	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.009	0.002	37.350	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.026	0.002	36.437	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.029	-0.016	34.771	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.000	-0.007	31.040	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.046	0.011	30.394	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.885	0.958	32.447	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.005	0.009	29.432	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.019	-0.008	30.013	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.007	0.005	31.896	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.030	0.029	31.024	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.004	0.001	29.560	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.017	0.016	32.112	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.024	-0.001	35.147	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.050	-0.049	32.020	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.044	0.002	34.303	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.007	-0.003	36.121	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.049	-0.040	37.243	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.023	-0.003	40.212	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.004	-0.005	38.367	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.035	0.027	42.579	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.032	-0.023	39.481	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.066	0.047	43.314	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.019	-0.006	41.205	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.951	0.981	44.346	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.046	0.015	43.954	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.058	0.015	45.911	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.012	0.000	46.134	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	LYS	1	1.087	1.001	40.044	0.009	0.009	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.002	-0.010	41.797	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.998	0.998	42.864	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.911	-0.947	41.855	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.064	-0.030	37.022	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.005	-0.009	40.625	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.924	-0.963	43.093	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.855	0.941	34.240	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.035	-0.055	34.604	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.018	0.019	39.844	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.028	-0.013	40.549	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.065	-0.038	36.601	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.028	0.018	39.522	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.015	0.011	41.910	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.030	0.014	40.080	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.008	0.017	43.954	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.031	-0.009	44.718	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.022	-0.011	46.289	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.001	-0.010	47.780	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.047	-0.023	44.329	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.865	-0.944	49.278	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.059	-0.024	51.816	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.038	-0.020	47.242	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.021	0.019	49.460	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.039	0.018	51.193	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.067	-0.048	48.550	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.046	0.027	47.794	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.027	-0.016	44.337	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.854	-0.934	42.591	0.030	0.030	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.030	-0.013	36.087	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.029	0.029	40.342	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.012	-0.023	35.010	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.028	-0.016	36.304	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.018	-0.070	34.769	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.056	-0.012	35.239	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.001	-0.001	32.522	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.042	-0.020	34.058	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.047	0.015	34.839	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.003	0.015	36.910	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.003	-0.008	40.091	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.005	0.003	40.805	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.000	-0.019	37.962	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.024	-0.003	37.294	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.001	-0.003	39.870	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.013	-0.011	42.772	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.030	-0.010	43.743	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.821	-0.906	46.572	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.050	0.005	48.834	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.930	-0.977	49.904	0.013	0.013	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.058	-0.010	46.509	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.029	-0.027	43.691	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.936	0.955	46.599	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.016	0.018	48.256	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.013	0.012	44.726	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.018	-0.004	43.910	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.001	-0.002	38.917	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.031	0.002	39.017	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.010	-0.044	28.990	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.785	-0.875	33.610	0.017	0.017	0.000	0.000	0.000	0.000
213	A	213	MET	0	-0.013	0.048	30.765	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.021	-0.001	29.077	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.031	0.018	23.407	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.006	-0.004	29.429	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.919	0.945	25.087	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.039	0.030	28.558	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.023	0.002	30.565	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.828	-0.904	32.903	0.026	0.026	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.082	-0.078	32.737	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.056	0.012	35.433	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.025	0.021	37.513	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.047	0.023	35.262	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.004	0.002	38.464	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.000	0.000	40.689	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	CYS	0	0.002	0.001	41.019	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.890	0.945	37.148	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.034	-0.014	43.292	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.032	-0.002	46.033	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.046	-0.021	46.717	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.082	-0.036	44.152	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.042	-0.006	41.781	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.080	-0.024	40.004	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.005	-0.011	36.997	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.020	-0.016	31.581	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.916	-0.938	29.380	0.039	0.039	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.108	0.045	28.822	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	PHE	0	-0.081	-0.044	20.997	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.037	0.002	23.852	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	MET	0	0.037	0.036	24.056	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.068	-0.027	20.733	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.007	-0.012	18.549	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.021	0.021	19.377	0.017	0.017	0.000	0.000	0.000	0.000
245	A	245	GLN	0	0.041	0.008	21.090	0.009	0.009	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.035	-0.001	16.190	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.033	0.006	16.475	0.026	0.026	0.000	0.000	0.000	0.000
248	A	248	HIS	0	-0.006	-0.026	17.568	0.030	0.030	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.023	-0.007	16.408	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.009	-0.001	9.885	0.007	0.007	0.000	0.000	0.000	0.000
251	A	251	HIS	0	0.024	0.002	13.948	0.057	0.057	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.016	0.015	16.290	0.015	0.015	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.110	-0.083	11.229	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.805	0.845	6.058	-1.057	-1.057	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.017	0.023	12.195	0.049	0.049	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.016	-0.004	13.376	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.031	-0.014	15.940	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.019	-0.006	14.749	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.804	-0.887	16.837	0.126	0.126	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.008	-0.012	18.995	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.028	0.002	20.547	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.011	-0.019	19.980	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.019	-0.021	16.086	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.008	-0.005	18.802	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.919	-0.967	21.852	0.074	0.074	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.044	-0.007	16.501	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.015	-0.022	17.447	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.962	0.978	21.005	-0.067	-0.067	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.940	0.978	23.975	-0.070	-0.070	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.051	-0.026	21.444	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	271	MET	0	-0.052	0.003	22.533	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.000	0.005	23.617	-0.005	-0.005	0.000	0.000	0.000	0.000

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