FMO DATABASE

FMODB ID: MNGVZ

Calculation Name: 3OH9-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 5-bromo-2'-deoxyuridine-5'-monophosphate

ligand 3-letter code: BRU

PDB ID: 3OH9

Chain ID: A

ChEMBL ID:

UniProt ID: P04395

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	288
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4089035.277657
FMO2-HF: Nuclear repulsion	3976377.839134
FMO2-HF: Total energy	-112657.438524
FMO2-MP2: Total energy	-112984.122083

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:-6:MET)

Summations of interaction energy for fragment #1(A:-6: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.
-7.482	-1.727	2.129	-2.317	-5.565	-0.012

Interaction energy analysis for fragmet #1(A:-6:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.044

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	-4	ASP	-1	-0.895	-0.948	3.543	-4.107	-2.428	-0.003	-0.793	-0.883	0.000
4	A	-3	ILE	0	-0.069	-0.032	4.684	0.409	0.472	-0.001	-0.007	-0.054	0.000
5	A	-2	GLY	0	-0.010	-0.025	7.319	0.277	0.277	0.000	0.000	0.000	0.000
6	A	-1	SER	0	-0.045	-0.020	10.943	-0.093	-0.093	0.000	0.000	0.000	0.000
7	A	0	GLU	-1	-0.858	-0.884	13.909	-0.213	-0.213	0.000	0.000	0.000	0.000
8	A	1	PHE	0	-0.024	-0.016	9.023	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	2	TYR	0	-0.088	-0.074	13.968	0.054	0.054	0.000	0.000	0.000	0.000
10	A	3	THR	0	-0.002	0.002	14.580	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	4	LEU	0	-0.049	-0.016	16.657	0.014	0.014	0.000	0.000	0.000	0.000
12	A	5	ASN	0	0.038	0.018	18.280	0.006	0.006	0.000	0.000	0.000	0.000
13	A	6	TRP	0	-0.009	0.000	16.080	0.005	0.005	0.000	0.000	0.000	0.000
14	A	7	GLN	0	0.030	0.019	22.161	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	8	PRO	0	-0.006	0.016	23.168	0.006	0.006	0.000	0.000	0.000	0.000
16	A	9	PRO	0	0.010	-0.002	23.252	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	10	TYR	0	-0.011	-0.058	16.226	0.001	0.001	0.000	0.000	0.000	0.000
18	A	11	ASP	-1	-0.803	-0.862	17.599	0.053	0.053	0.000	0.000	0.000	0.000
19	A	12	TRP	0	0.072	0.021	12.667	0.010	0.010	0.000	0.000	0.000	0.000
20	A	13	SER	0	0.034	0.015	12.911	0.018	0.018	0.000	0.000	0.000	0.000
21	A	14	TRP	0	-0.059	-0.032	13.532	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	15	MET	0	-0.033	-0.001	14.213	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	16	LEU	0	0.041	0.022	8.561	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	17	GLY	0	0.039	0.023	10.871	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	18	PHE	0	-0.064	-0.039	12.627	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	19	LEU	0	0.011	0.007	11.517	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	20	ALA	0	0.058	0.028	9.256	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	21	ALA	0	-0.061	-0.029	10.654	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	22	ARG	1	0.765	0.863	13.635	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	23	ALA	0	0.024	0.036	10.253	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	24	VAL	0	-0.031	-0.020	12.280	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	25	SER	0	-0.016	-0.030	11.405	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	26	SER	0	0.025	0.011	10.894	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	27	VAL	0	-0.066	-0.009	12.463	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	28	GLU	-1	-0.800	-0.875	10.138	0.020	0.020	0.000	0.000	0.000	0.000
36	A	29	THR	0	0.027	0.029	4.171	-0.131	-0.025	-0.001	-0.010	-0.095	0.000
37	A	30	VAL	0	-0.050	-0.034	5.712	0.122	0.122	0.000	0.000	0.000	0.000
38	A	31	ALA	0	-0.027	-0.015	2.748	-0.676	-0.313	0.378	-0.158	-0.582	0.000
39	A	32	ASP	-1	-0.891	-0.933	4.575	0.462	0.532	-0.001	-0.010	-0.059	0.000
40	A	33	SER	0	-0.001	-0.013	6.540	-0.173	-0.173	0.000	0.000	0.000	0.000
41	A	34	TYR	0	0.008	-0.010	3.004	-2.923	0.551	1.757	-1.339	-3.892	-0.012
42	A	35	TYR	0	-0.029	-0.038	5.809	-0.299	-0.299	0.000	0.000	0.000	0.000
43	A	36	ALA	0	0.028	0.018	5.974	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	37	ARG	1	0.756	0.843	8.022	0.042	0.042	0.000	0.000	0.000	0.000
45	A	38	SER	0	0.047	0.020	10.386	-0.064	-0.064	0.000	0.000	0.000	0.000
46	A	39	LEU	0	-0.053	-0.028	12.604	0.018	0.018	0.000	0.000	0.000	0.000
47	A	40	ALA	0	0.040	0.020	15.474	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	41	VAL	0	-0.017	-0.022	19.013	0.005	0.005	0.000	0.000	0.000	0.000
49	A	42	GLY	0	0.017	0.014	21.548	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	43	GLU	-1	-0.919	-0.957	23.793	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	44	TYR	0	-0.005	0.010	20.101	0.000	0.000	0.000	0.000	0.000	0.000
52	A	45	ARG	1	0.772	0.842	17.270	0.040	0.040	0.000	0.000	0.000	0.000
53	A	46	GLY	0	0.059	0.033	13.778	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	47	VAL	0	-0.019	-0.011	7.257	0.042	0.042	0.000	0.000	0.000	0.000
55	A	48	VAL	0	0.015	0.006	10.426	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	49	THR	0	-0.015	-0.013	5.430	0.183	0.183	0.000	0.000	0.000	0.000
57	A	50	ALA	0	0.019	-0.008	8.172	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	51	ILE	0	0.024	0.018	5.291	0.242	0.242	0.000	0.000	0.000	0.000
59	A	52	PRO	0	-0.047	-0.017	9.461	-0.107	-0.107	0.000	0.000	0.000	0.000
60	A	53	ASP	-1	-0.768	-0.863	12.511	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	54	ILE	0	-0.002	-0.024	14.755	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	55	ALA	0	-0.030	-0.008	17.414	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	56	ARG	1	0.843	0.898	16.538	0.073	0.073	0.000	0.000	0.000	0.000
64	A	57	HIS	0	-0.037	-0.012	19.955	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	58	THR	0	0.045	0.022	16.199	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	59	LEU	0	-0.024	-0.014	12.633	0.018	0.018	0.000	0.000	0.000	0.000
67	A	60	HIS	0	0.007	-0.002	10.930	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	61	ILE	0	-0.043	-0.025	11.032	0.050	0.050	0.000	0.000	0.000	0.000
69	A	62	ASN	0	0.006	0.001	8.406	-0.252	-0.252	0.000	0.000	0.000	0.000
70	A	63	LEU	0	-0.004	-0.017	10.584	0.054	0.054	0.000	0.000	0.000	0.000
71	A	64	SER	0	0.031	0.011	10.692	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	65	ALA	0	0.066	0.016	12.250	0.039	0.039	0.000	0.000	0.000	0.000
73	A	66	GLY	0	-0.011	0.008	15.516	0.021	0.021	0.000	0.000	0.000	0.000
74	A	67	LEU	0	-0.045	-0.037	13.547	0.025	0.025	0.000	0.000	0.000	0.000
75	A	68	GLU	-1	-0.802	-0.883	15.719	-0.221	-0.221	0.000	0.000	0.000	0.000
76	A	69	PRO	0	-0.031	-0.016	18.284	0.010	0.010	0.000	0.000	0.000	0.000
77	A	70	VAL	0	-0.018	-0.006	19.855	0.012	0.012	0.000	0.000	0.000	0.000
78	A	71	ALA	0	0.077	0.047	18.523	0.006	0.006	0.000	0.000	0.000	0.000
79	A	72	ALA	0	0.006	0.002	19.402	0.003	0.003	0.000	0.000	0.000	0.000
80	A	73	GLU	-1	-0.750	-0.866	21.838	-0.036	-0.036	0.000	0.000	0.000	0.000
81	A	74	CYS	0	-0.033	0.000	16.415	0.007	0.007	0.000	0.000	0.000	0.000
82	A	75	LEU	0	0.031	0.017	16.351	0.011	0.011	0.000	0.000	0.000	0.000
83	A	76	ALA	0	-0.002	0.012	18.557	0.014	0.014	0.000	0.000	0.000	0.000
84	A	77	LYS	1	0.785	0.889	18.573	0.048	0.048	0.000	0.000	0.000	0.000
85	A	78	MET	0	0.021	0.026	13.884	0.021	0.021	0.000	0.000	0.000	0.000
86	A	79	SER	0	-0.034	-0.029	17.027	0.016	0.016	0.000	0.000	0.000	0.000
87	A	80	ARG	1	0.824	0.892	20.125	0.039	0.039	0.000	0.000	0.000	0.000
88	A	81	LEU	0	-0.042	-0.004	13.763	0.005	0.005	0.000	0.000	0.000	0.000
89	A	82	PHE	0	0.066	0.014	11.664	0.013	0.013	0.000	0.000	0.000	0.000
90	A	83	ASP	-1	-0.701	-0.802	17.640	0.004	0.004	0.000	0.000	0.000	0.000
91	A	84	LEU	0	0.025	0.026	17.378	0.002	0.002	0.000	0.000	0.000	0.000
92	A	85	GLN	0	0.047	0.000	21.413	0.004	0.004	0.000	0.000	0.000	0.000
93	A	86	CYS	0	-0.094	-0.019	24.236	0.000	0.000	0.000	0.000	0.000	0.000
94	A	87	ASN	0	0.064	0.029	26.030	0.001	0.001	0.000	0.000	0.000	0.000
95	A	88	PRO	0	0.063	0.022	25.331	0.001	0.001	0.000	0.000	0.000	0.000
96	A	89	GLN	0	0.001	0.001	27.794	0.000	0.000	0.000	0.000	0.000	0.000
97	A	90	ILE	0	0.003	0.003	31.207	0.001	0.001	0.000	0.000	0.000	0.000
98	A	91	VAL	0	-0.010	0.008	28.101	0.001	0.001	0.000	0.000	0.000	0.000
99	A	92	ASN	0	-0.045	-0.057	26.864	0.002	0.002	0.000	0.000	0.000	0.000
100	A	93	GLY	0	0.019	0.019	31.074	0.000	0.000	0.000	0.000	0.000	0.000
101	A	94	ALA	0	-0.015	-0.003	34.499	0.000	0.000	0.000	0.000	0.000	0.000
102	A	95	LEU	0	-0.043	-0.020	29.812	0.001	0.001	0.000	0.000	0.000	0.000
103	A	96	GLY	0	0.049	0.031	34.027	0.001	0.001	0.000	0.000	0.000	0.000
104	A	97	ARG	1	0.763	0.845	33.902	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	98	LEU	0	-0.069	-0.014	30.949	0.001	0.001	0.000	0.000	0.000	0.000
106	A	99	GLY	0	0.024	-0.003	29.832	0.001	0.001	0.000	0.000	0.000	0.000
107	A	100	ALA	0	-0.011	-0.019	28.945	0.002	0.002	0.000	0.000	0.000	0.000
108	A	101	ALA	0	0.013	0.017	28.801	0.000	0.000	0.000	0.000	0.000	0.000
109	A	102	ARG	1	0.841	0.908	20.140	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	103	PRO	0	0.013	0.013	25.232	0.001	0.001	0.000	0.000	0.000	0.000
111	A	104	GLY	0	0.021	0.010	21.947	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	105	LEU	0	-0.038	-0.006	20.866	0.004	0.004	0.000	0.000	0.000	0.000
113	A	106	ARG	1	0.818	0.916	19.626	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	107	LEU	0	-0.047	-0.035	21.831	0.001	0.001	0.000	0.000	0.000	0.000
115	A	108	PRO	0	-0.011	-0.001	17.901	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	109	GLY	0	0.031	0.044	19.384	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	110	CYS	0	-0.109	-0.042	18.619	0.005	0.005	0.000	0.000	0.000	0.000
118	A	111	VAL	0	0.096	0.052	16.225	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	112	ASP	-1	-0.777	-0.914	19.197	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	113	ALA	0	0.036	0.032	22.516	0.005	0.005	0.000	0.000	0.000	0.000
121	A	114	PHE	0	0.051	0.025	25.463	0.003	0.003	0.000	0.000	0.000	0.000
122	A	115	GLU	-1	-0.776	-0.833	17.735	0.009	0.009	0.000	0.000	0.000	0.000
123	A	116	GLN	0	-0.038	-0.032	20.463	0.006	0.006	0.000	0.000	0.000	0.000
124	A	117	GLY	0	0.048	0.014	22.731	0.002	0.002	0.000	0.000	0.000	0.000
125	A	118	VAL	0	0.011	-0.001	23.471	0.002	0.002	0.000	0.000	0.000	0.000
126	A	119	ARG	1	0.772	0.856	15.022	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	120	ALA	0	-0.050	-0.021	22.515	0.001	0.001	0.000	0.000	0.000	0.000
128	A	121	ILE	0	-0.006	-0.004	25.402	0.000	0.000	0.000	0.000	0.000	0.000
129	A	122	LEU	0	-0.017	-0.016	22.927	0.001	0.001	0.000	0.000	0.000	0.000
130	A	123	GLY	0	-0.003	-0.015	23.972	0.001	0.001	0.000	0.000	0.000	0.000
131	A	124	GLN	0	-0.083	-0.035	24.711	0.001	0.001	0.000	0.000	0.000	0.000
132	A	125	LEU	0	-0.027	-0.011	28.222	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	126	VAL	0	0.001	0.015	24.334	0.000	0.000	0.000	0.000	0.000	0.000
134	A	127	SER	0	0.045	0.022	23.061	0.000	0.000	0.000	0.000	0.000	0.000
135	A	128	VAL	0	0.038	0.007	18.250	0.001	0.001	0.000	0.000	0.000	0.000
136	A	129	ALA	0	0.060	0.036	17.775	0.001	0.001	0.000	0.000	0.000	0.000
137	A	130	MET	0	0.015	0.013	18.610	0.002	0.002	0.000	0.000	0.000	0.000
138	A	131	ALA	0	0.034	0.019	20.798	0.001	0.001	0.000	0.000	0.000	0.000
139	A	132	ALA	0	0.043	0.044	15.678	0.000	0.000	0.000	0.000	0.000	0.000
140	A	133	LYS	1	0.885	0.934	15.423	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	134	LEU	0	-0.026	-0.002	18.897	0.002	0.002	0.000	0.000	0.000	0.000
142	A	135	THR	0	0.007	-0.024	18.828	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	136	ALA	0	0.011	0.009	16.415	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	137	ARG	1	0.834	0.907	18.173	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	138	VAL	0	0.009	0.003	21.299	0.000	0.000	0.000	0.000	0.000	0.000
146	A	139	ALA	0	0.008	-0.005	18.484	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	140	GLN	0	0.003	-0.001	18.514	0.003	0.003	0.000	0.000	0.000	0.000
148	A	141	LEU	0	-0.059	-0.014	20.228	0.002	0.002	0.000	0.000	0.000	0.000
149	A	142	TYR	0	0.014	-0.008	23.570	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	143	GLY	0	0.017	0.009	20.130	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	144	GLU	-1	-0.801	-0.865	19.435	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	145	ARG	1	0.807	0.883	14.236	-0.120	-0.120	0.000	0.000	0.000	0.000
153	A	146	LEU	0	-0.013	0.011	12.005	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	147	ASP	-1	-0.899	-0.952	14.985	0.019	0.019	0.000	0.000	0.000	0.000
155	A	148	ASP	-1	-0.845	-0.911	13.113	-0.118	-0.118	0.000	0.000	0.000	0.000
156	A	149	PHE	0	-0.007	-0.008	7.280	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	150	PRO	0	0.051	0.031	10.956	0.020	0.020	0.000	0.000	0.000	0.000
158	A	151	GLU	-1	-0.844	-0.897	9.578	0.186	0.186	0.000	0.000	0.000	0.000
159	A	152	TYR	0	-0.021	-0.015	6.061	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	153	ILE	0	-0.020	-0.017	11.472	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	154	CYS	0	-0.018	0.016	15.126	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	155	PHE	0	0.022	-0.001	17.101	0.010	0.010	0.000	0.000	0.000	0.000
163	A	156	PRO	0	-0.004	0.002	19.456	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	157	THR	0	0.047	0.023	23.049	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	158	PRO	0	0.031	0.003	25.048	0.003	0.003	0.000	0.000	0.000	0.000
166	A	159	GLN	0	0.033	0.018	28.542	0.001	0.001	0.000	0.000	0.000	0.000
167	A	160	ARG	1	0.818	0.896	23.815	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	161	LEU	0	-0.017	-0.010	26.283	0.002	0.002	0.000	0.000	0.000	0.000
169	A	162	ALA	0	0.013	0.001	29.255	0.001	0.001	0.000	0.000	0.000	0.000
170	A	163	ALA	0	-0.014	-0.003	31.992	0.000	0.000	0.000	0.000	0.000	0.000
171	A	164	ALA	0	-0.020	0.002	30.163	0.001	0.001	0.000	0.000	0.000	0.000
172	A	165	ASP	-1	-0.767	-0.881	32.122	0.016	0.016	0.000	0.000	0.000	0.000
173	A	166	PRO	0	0.008	-0.010	32.902	0.001	0.001	0.000	0.000	0.000	0.000
174	A	167	GLN	0	-0.013	-0.007	33.969	0.001	0.001	0.000	0.000	0.000	0.000
175	A	168	ALA	0	0.029	0.013	30.693	0.001	0.001	0.000	0.000	0.000	0.000
176	A	169	LEU	0	0.020	0.000	28.431	0.002	0.002	0.000	0.000	0.000	0.000
177	A	170	LYS	1	0.893	0.943	29.499	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	171	ALA	0	-0.024	-0.007	31.270	0.001	0.001	0.000	0.000	0.000	0.000
179	A	172	LEU	0	-0.010	0.022	24.877	0.002	0.002	0.000	0.000	0.000	0.000
180	A	173	GLY	0	0.004	0.007	26.250	0.002	0.002	0.000	0.000	0.000	0.000
181	A	174	MET	0	-0.071	-0.021	27.151	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	175	PRO	0	0.014	-0.007	30.357	0.000	0.000	0.000	0.000	0.000	0.000
183	A	176	LEU	0	0.034	0.019	33.402	0.000	0.000	0.000	0.000	0.000	0.000
184	A	177	LYS	1	1.020	1.004	35.135	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	178	ARG	1	0.838	0.931	28.262	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	179	ALA	0	0.076	0.028	31.196	0.000	0.000	0.000	0.000	0.000	0.000
187	A	180	GLU	-1	-0.918	-0.966	32.227	0.010	0.010	0.000	0.000	0.000	0.000
188	A	181	ALA	0	-0.005	0.007	32.530	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	182	LEU	0	-0.031	-0.017	26.389	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	183	ILE	0	0.056	0.027	30.605	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	184	HIS	0	0.002	0.017	32.971	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	185	LEU	0	-0.030	-0.012	28.150	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	186	ALA	0	-0.017	-0.008	30.121	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	187	ASN	0	-0.019	-0.023	31.316	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	188	ALA	0	0.022	0.012	34.229	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	189	ALA	0	-0.043	-0.037	30.241	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	190	LEU	0	-0.064	-0.029	31.747	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	191	GLU	-1	-0.895	-0.907	33.377	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	192	GLY	0	-0.023	-0.003	34.838	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	193	THR	0	-0.061	-0.061	35.851	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	194	LEU	0	-0.042	-0.014	29.385	0.001	0.001	0.000	0.000	0.000	0.000
202	A	195	PRO	0	0.001	-0.008	32.922	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	196	MET	0	0.024	0.021	27.054	0.002	0.002	0.000	0.000	0.000	0.000
204	A	197	THR	0	-0.003	-0.002	28.310	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	198	ILE	0	-0.040	-0.017	29.929	0.002	0.002	0.000	0.000	0.000	0.000
206	A	199	PRO	0	0.011	0.020	31.450	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	200	GLY	0	-0.005	-0.013	35.198	0.000	0.000	0.000	0.000	0.000	0.000
208	A	201	ASP	-1	-0.859	-0.923	37.883	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	202	VAL	0	0.048	0.008	33.046	0.001	0.001	0.000	0.000	0.000	0.000
210	A	203	GLU	-1	-0.818	-0.904	35.987	0.002	0.002	0.000	0.000	0.000	0.000
211	A	204	GLN	0	-0.006	-0.004	38.494	0.001	0.001	0.000	0.000	0.000	0.000
212	A	205	ALA	0	0.015	0.017	35.847	0.000	0.000	0.000	0.000	0.000	0.000
213	A	206	MET	0	-0.036	-0.007	33.998	0.001	0.001	0.000	0.000	0.000	0.000
214	A	207	LYS	1	0.870	0.924	36.480	0.000	0.000	0.000	0.000	0.000	0.000
215	A	208	THR	0	0.019	0.009	38.305	0.000	0.000	0.000	0.000	0.000	0.000
216	A	209	LEU	0	0.006	0.016	32.392	0.001	0.001	0.000	0.000	0.000	0.000
217	A	210	GLN	0	-0.078	-0.047	36.255	0.001	0.001	0.000	0.000	0.000	0.000
218	A	211	THR	0	-0.055	-0.023	38.184	0.000	0.000	0.000	0.000	0.000	0.000
219	A	212	PHE	0	-0.004	0.005	34.069	0.000	0.000	0.000	0.000	0.000	0.000
220	A	213	PRO	0	0.031	0.017	37.085	0.001	0.001	0.000	0.000	0.000	0.000
221	A	214	GLY	0	0.026	0.001	34.901	0.000	0.000	0.000	0.000	0.000	0.000
222	A	215	ILE	0	-0.031	-0.003	32.012	0.001	0.001	0.000	0.000	0.000	0.000
223	A	216	GLY	0	0.059	0.036	34.474	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	217	ARG	1	0.868	0.901	34.379	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	218	TRP	0	-0.037	-0.019	26.188	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	219	THR	0	0.034	0.017	29.106	0.000	0.000	0.000	0.000	0.000	0.000
227	A	220	ALA	0	0.049	0.033	30.005	0.000	0.000	0.000	0.000	0.000	0.000
228	A	221	ASN	0	0.001	-0.018	31.384	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	222	TYR	0	0.017	0.000	22.281	0.000	0.000	0.000	0.000	0.000	0.000
230	A	223	PHE	0	0.005	0.015	26.080	0.001	0.001	0.000	0.000	0.000	0.000
231	A	224	ALA	0	0.039	0.018	27.411	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	225	LEU	0	-0.044	-0.018	24.484	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	226	ARG	1	0.837	0.900	18.715	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	227	GLY	0	0.018	-0.008	23.026	0.000	0.000	0.000	0.000	0.000	0.000
235	A	228	TRP	0	-0.028	-0.034	25.151	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	229	GLN	0	-0.022	-0.009	23.394	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	230	ALA	0	0.032	0.026	26.127	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	231	LYS	1	0.893	0.934	25.437	0.004	0.004	0.000	0.000	0.000	0.000
239	A	232	ASP	-1	-0.768	-0.861	30.165	0.001	0.001	0.000	0.000	0.000	0.000
240	A	233	VAL	0	-0.008	0.006	30.749	0.000	0.000	0.000	0.000	0.000	0.000
241	A	234	PHE	0	0.016	-0.007	31.959	0.001	0.001	0.000	0.000	0.000	0.000
242	A	235	LEU	0	0.019	0.008	29.733	0.000	0.000	0.000	0.000	0.000	0.000
243	A	236	PRO	0	-0.010	-0.002	33.435	0.001	0.001	0.000	0.000	0.000	0.000
244	A	237	ASP	-1	-0.753	-0.882	35.980	0.007	0.007	0.000	0.000	0.000	0.000
245	A	238	ASP	-1	-0.737	-0.851	30.172	0.013	0.013	0.000	0.000	0.000	0.000
246	A	239	CYS	0	-0.001	0.000	30.902	0.000	0.000	0.000	0.000	0.000	0.000
247	A	240	LEU	0	0.035	0.030	27.375	0.000	0.000	0.000	0.000	0.000	0.000
248	A	241	ILE	0	-0.015	-0.017	31.366	0.000	0.000	0.000	0.000	0.000	0.000
249	A	242	LYS	1	0.798	0.882	33.391	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	243	GLN	0	-0.019	-0.004	32.362	0.000	0.000	0.000	0.000	0.000	0.000
251	A	244	ARG	1	0.792	0.897	28.308	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	245	PHE	0	-0.055	-0.036	35.290	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	246	PRO	0	0.023	0.017	38.635	0.000	0.000	0.000	0.000	0.000	0.000
254	A	247	GLY	0	0.021	0.019	41.317	0.000	0.000	0.000	0.000	0.000	0.000
255	A	248	MET	0	-0.035	-0.005	41.529	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	249	THR	0	0.025	-0.017	41.921	0.000	0.000	0.000	0.000	0.000	0.000
257	A	250	PRO	0	0.012	-0.025	40.493	0.000	0.000	0.000	0.000	0.000	0.000
258	A	251	ALA	0	-0.005	0.006	41.545	0.000	0.000	0.000	0.000	0.000	0.000
259	A	252	GLN	0	0.070	0.054	43.833	0.000	0.000	0.000	0.000	0.000	0.000
260	A	253	ILE	0	0.045	0.028	37.916	0.000	0.000	0.000	0.000	0.000	0.000
261	A	254	ARG	1	0.833	0.925	38.732	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	255	ARG	1	0.871	0.904	40.815	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	256	TYR	0	-0.051	-0.031	38.867	0.000	0.000	0.000	0.000	0.000	0.000
264	A	257	ALA	0	0.026	0.002	36.432	0.000	0.000	0.000	0.000	0.000	0.000
265	A	258	GLU	-1	-0.864	-0.903	37.867	0.000	0.000	0.000	0.000	0.000	0.000
266	A	259	ARG	1	0.880	0.943	38.678	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	260	TRP	0	0.030	0.023	34.704	0.000	0.000	0.000	0.000	0.000	0.000
268	A	261	LYS	1	0.902	0.973	35.319	0.002	0.002	0.000	0.000	0.000	0.000
269	A	262	PRO	0	-0.051	-0.010	35.163	0.000	0.000	0.000	0.000	0.000	0.000
270	A	263	TRP	0	0.075	0.009	30.761	0.000	0.000	0.000	0.000	0.000	0.000
271	A	264	ARG	1	0.845	0.900	31.373	0.001	0.001	0.000	0.000	0.000	0.000
272	A	265	SER	0	0.012	-0.013	27.848	0.001	0.001	0.000	0.000	0.000	0.000
273	A	266	TYR	0	-0.002	-0.033	24.595	0.001	0.001	0.000	0.000	0.000	0.000
274	A	267	ALA	0	0.008	0.020	28.151	0.002	0.002	0.000	0.000	0.000	0.000
275	A	268	LEU	0	0.004	0.000	27.869	0.001	0.001	0.000	0.000	0.000	0.000
276	A	269	LEU	0	-0.013	0.002	22.786	0.001	0.001	0.000	0.000	0.000	0.000
277	A	270	HIS	1	0.857	0.933	25.554	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	271	ILE	0	0.015	0.017	27.483	0.001	0.001	0.000	0.000	0.000	0.000
279	A	272	TRP	0	-0.075	-0.051	25.064	0.001	0.001	0.000	0.000	0.000	0.000
280	A	273	TYR	0	0.011	0.001	20.752	0.002	0.002	0.000	0.000	0.000	0.000
281	A	274	THR	0	-0.041	-0.032	24.411	0.002	0.002	0.000	0.000	0.000	0.000
282	A	275	GLU	-1	-0.835	-0.904	26.315	0.015	0.015	0.000	0.000	0.000	0.000
283	A	276	GLY	0	0.002	0.009	28.743	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	277	TRP	0	-0.024	-0.004	31.068	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	278	GLN	0	0.042	0.010	32.852	0.000	0.000	0.000	0.000	0.000	0.000
286	A	279	PRO	0	0.012	0.007	36.242	0.000	0.000	0.000	0.000	0.000	0.000
287	A	280	ASP	-1	-0.810	-0.881	38.682	0.004	0.004	0.000	0.000	0.000	0.000
288	A	281	GLU	-1	-0.965	-0.956	41.570	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:MET)