FMO DATABASE

FMODB ID: 98J42

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:

Apendix: None

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	288
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4085780.970662
FMO2-HF: Nuclear repulsion	3973124.486351
FMO2-HF: Total energy	-112656.484311
FMO2-MP2: Total energy	-112983.328164

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.
-5.63	-0.376	1.304	-1.814	-4.743	-0.01

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 : -0.039

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	-0.882	-0.942	3.813	-2.847	-1.291	-0.017	-0.607	-0.932	0.000
4	A	-3	ILE	0	-0.059	-0.020	4.709	0.361	0.438	-0.001	-0.006	-0.069	0.000
5	A	-2	GLY	0	0.007	-0.006	7.213	0.238	0.238	0.000	0.000	0.000	0.000
6	A	-1	SER	0	0.004	0.013	10.663	-0.084	-0.084	0.000	0.000	0.000	0.000
7	A	0	GLU	-1	-0.861	-0.897	13.438	-0.138	-0.138	0.000	0.000	0.000	0.000
8	A	1	PHE	0	-0.019	-0.015	8.583	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	2	TYR	0	-0.079	-0.064	13.690	0.041	0.041	0.000	0.000	0.000	0.000
10	A	3	THR	0	0.011	0.003	14.564	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	4	LEU	0	-0.058	-0.017	16.814	0.005	0.005	0.000	0.000	0.000	0.000
12	A	5	ASN	0	0.022	0.012	18.459	0.008	0.008	0.000	0.000	0.000	0.000
13	A	6	TRP	0	-0.001	-0.002	15.768	0.001	0.001	0.000	0.000	0.000	0.000
14	A	7	GLN	0	0.044	0.013	22.052	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	8	PRO	0	-0.014	0.025	22.897	0.005	0.005	0.000	0.000	0.000	0.000
16	A	9	PRO	0	0.027	-0.001	23.578	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	10	TYR	0	-0.020	-0.068	16.623	0.001	0.001	0.000	0.000	0.000	0.000
18	A	11	ASP	-1	-0.796	-0.880	17.671	0.067	0.067	0.000	0.000	0.000	0.000
19	A	12	TRP	0	0.079	0.023	12.944	0.008	0.008	0.000	0.000	0.000	0.000
20	A	13	SER	0	0.024	0.022	12.926	0.015	0.015	0.000	0.000	0.000	0.000
21	A	14	TRP	0	-0.047	-0.029	13.700	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	15	MET	0	-0.033	0.014	14.327	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	16	LEU	0	0.052	0.020	8.818	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	17	GLY	0	0.045	0.031	11.078	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	18	PHE	0	-0.110	-0.073	13.088	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	19	LEU	0	0.021	-0.012	12.199	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	20	ALA	0	0.049	0.033	9.619	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	21	ALA	0	-0.048	-0.018	11.039	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	22	ARG	1	0.778	0.890	14.313	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	23	ALA	0	0.023	0.029	10.616	0.004	0.004	0.000	0.000	0.000	0.000
31	A	24	VAL	0	-0.047	-0.027	12.671	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	25	SER	0	0.007	-0.014	12.013	0.004	0.004	0.000	0.000	0.000	0.000
33	A	26	SER	0	0.067	0.042	11.176	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	27	VAL	0	-0.057	-0.005	12.908	0.001	0.001	0.000	0.000	0.000	0.000
35	A	28	GLU	-1	-0.787	-0.872	10.386	0.030	0.030	0.000	0.000	0.000	0.000
36	A	29	THR	0	-0.004	0.012	4.249	-0.123	-0.038	-0.001	-0.007	-0.078	0.000
37	A	30	VAL	0	-0.044	-0.016	6.046	0.159	0.159	0.000	0.000	0.000	0.000
38	A	31	ALA	0	-0.010	-0.016	2.878	-0.682	-0.289	0.250	-0.134	-0.509	0.000
39	A	32	ASP	-1	-0.899	-0.933	4.714	0.490	0.557	-0.001	-0.010	-0.055	0.000
40	A	33	SER	0	-0.012	-0.022	6.369	-0.209	-0.209	0.000	0.000	0.000	0.000
41	A	34	TYR	0	0.014	-0.006	3.099	-2.303	0.773	1.074	-1.050	-3.100	-0.010
42	A	35	TYR	0	-0.022	-0.029	5.986	-0.346	-0.346	0.000	0.000	0.000	0.000
43	A	36	ALA	0	0.040	0.027	6.246	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	37	ARG	1	0.776	0.845	8.379	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	38	SER	0	0.045	0.028	11.009	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	39	LEU	0	-0.056	-0.037	12.998	0.017	0.017	0.000	0.000	0.000	0.000
47	A	40	ALA	0	0.038	0.017	15.919	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	41	VAL	0	-0.010	-0.010	19.293	0.005	0.005	0.000	0.000	0.000	0.000
49	A	42	GLY	0	0.026	0.017	21.635	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	43	GLU	-1	-0.940	-0.971	23.870	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	44	TYR	0	-0.003	0.013	20.174	0.000	0.000	0.000	0.000	0.000	0.000
52	A	45	ARG	1	0.818	0.870	17.199	0.022	0.022	0.000	0.000	0.000	0.000
53	A	46	GLY	0	0.061	0.023	13.864	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	47	VAL	0	0.008	0.001	7.565	0.031	0.031	0.000	0.000	0.000	0.000
55	A	48	VAL	0	-0.009	0.002	10.803	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	49	THR	0	-0.003	-0.010	5.341	0.151	0.151	0.000	0.000	0.000	0.000
57	A	50	ALA	0	0.016	-0.007	8.249	-0.084	-0.084	0.000	0.000	0.000	0.000
58	A	51	ILE	0	-0.002	-0.006	5.280	0.211	0.211	0.000	0.000	0.000	0.000
59	A	52	PRO	0	-0.028	-0.015	9.550	-0.124	-0.124	0.000	0.000	0.000	0.000
60	A	53	ASP	-1	-0.764	-0.862	12.003	0.031	0.031	0.000	0.000	0.000	0.000
61	A	54	ILE	0	-0.010	-0.026	14.522	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	55	ALA	0	-0.031	-0.004	17.020	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	56	ARG	1	0.861	0.901	15.977	0.019	0.019	0.000	0.000	0.000	0.000
64	A	57	HIS	0	-0.038	-0.007	19.794	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	58	THR	0	0.041	0.025	15.774	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	59	LEU	0	-0.043	-0.016	12.837	0.026	0.026	0.000	0.000	0.000	0.000
67	A	60	HIS	0	-0.005	-0.009	10.870	-0.054	-0.054	0.000	0.000	0.000	0.000
68	A	61	ILE	0	-0.034	-0.017	10.798	0.055	0.055	0.000	0.000	0.000	0.000
69	A	62	ASN	0	-0.019	0.004	8.059	-0.212	-0.212	0.000	0.000	0.000	0.000
70	A	63	LEU	0	-0.003	-0.016	10.473	0.036	0.036	0.000	0.000	0.000	0.000
71	A	64	SER	0	0.048	0.033	10.870	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	65	ALA	0	0.104	0.043	12.260	0.030	0.030	0.000	0.000	0.000	0.000
73	A	66	GLY	0	-0.025	-0.001	15.438	0.016	0.016	0.000	0.000	0.000	0.000
74	A	67	LEU	0	-0.056	-0.039	13.684	0.018	0.018	0.000	0.000	0.000	0.000
75	A	68	GLU	-1	-0.883	-0.941	16.234	-0.134	-0.134	0.000	0.000	0.000	0.000
76	A	69	PRO	0	-0.040	-0.012	18.724	0.008	0.008	0.000	0.000	0.000	0.000
77	A	70	VAL	0	-0.032	-0.015	20.142	0.008	0.008	0.000	0.000	0.000	0.000
78	A	71	ALA	0	0.107	0.063	18.765	0.005	0.005	0.000	0.000	0.000	0.000
79	A	72	ALA	0	-0.001	-0.005	19.575	0.005	0.005	0.000	0.000	0.000	0.000
80	A	73	GLU	-1	-0.771	-0.892	21.872	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	74	CYS	0	-0.020	-0.001	16.618	0.006	0.006	0.000	0.000	0.000	0.000
82	A	75	LEU	0	0.037	0.018	16.484	0.013	0.013	0.000	0.000	0.000	0.000
83	A	76	ALA	0	-0.003	0.015	18.768	0.012	0.012	0.000	0.000	0.000	0.000
84	A	77	LYS	1	0.811	0.910	18.804	0.019	0.019	0.000	0.000	0.000	0.000
85	A	78	MET	0	0.016	0.019	14.137	0.018	0.018	0.000	0.000	0.000	0.000
86	A	79	SER	0	-0.035	-0.034	17.299	0.014	0.014	0.000	0.000	0.000	0.000
87	A	80	ARG	1	0.832	0.911	20.256	0.010	0.010	0.000	0.000	0.000	0.000
88	A	81	LEU	0	-0.044	-0.001	14.154	0.000	0.000	0.000	0.000	0.000	0.000
89	A	82	PHE	0	0.061	0.009	11.929	0.009	0.009	0.000	0.000	0.000	0.000
90	A	83	ASP	-1	-0.721	-0.804	17.893	0.022	0.022	0.000	0.000	0.000	0.000
91	A	84	LEU	0	0.029	0.012	17.693	0.001	0.001	0.000	0.000	0.000	0.000
92	A	85	GLN	0	0.029	0.007	21.724	0.001	0.001	0.000	0.000	0.000	0.000
93	A	86	CYS	0	-0.088	-0.015	24.453	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	87	ASN	0	0.057	0.021	26.299	0.001	0.001	0.000	0.000	0.000	0.000
95	A	88	PRO	0	0.058	0.022	25.661	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	89	GLN	0	0.001	-0.001	27.940	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	90	ILE	0	-0.008	0.004	31.265	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	91	VAL	0	-0.013	0.001	28.527	0.000	0.000	0.000	0.000	0.000	0.000
99	A	92	ASN	0	-0.036	-0.052	27.180	0.000	0.000	0.000	0.000	0.000	0.000
100	A	93	GLY	0	0.007	0.017	31.390	0.000	0.000	0.000	0.000	0.000	0.000
101	A	94	ALA	0	-0.023	-0.006	34.532	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	95	LEU	0	-0.055	-0.024	30.010	0.000	0.000	0.000	0.000	0.000	0.000
103	A	96	GLY	0	0.040	0.027	34.209	0.000	0.000	0.000	0.000	0.000	0.000
104	A	97	ARG	1	0.798	0.854	34.461	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	98	LEU	0	-0.076	-0.021	31.248	0.001	0.001	0.000	0.000	0.000	0.000
106	A	99	GLY	0	0.023	-0.005	30.065	0.002	0.002	0.000	0.000	0.000	0.000
107	A	100	ALA	0	-0.027	-0.012	29.289	0.002	0.002	0.000	0.000	0.000	0.000
108	A	101	ALA	0	0.011	0.012	28.498	0.001	0.001	0.000	0.000	0.000	0.000
109	A	102	ARG	1	0.848	0.916	20.059	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	103	PRO	0	0.039	0.026	25.314	0.001	0.001	0.000	0.000	0.000	0.000
111	A	104	GLY	0	0.007	0.009	22.153	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	105	LEU	0	-0.017	0.006	21.082	0.007	0.007	0.000	0.000	0.000	0.000
113	A	106	ARG	1	0.829	0.930	19.916	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	107	LEU	0	-0.038	-0.034	21.887	0.000	0.000	0.000	0.000	0.000	0.000
115	A	108	PRO	0	-0.009	0.009	17.741	0.000	0.000	0.000	0.000	0.000	0.000
116	A	109	GLY	0	0.014	0.031	19.221	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	110	CYS	0	-0.093	-0.031	18.915	0.002	0.002	0.000	0.000	0.000	0.000
118	A	111	VAL	0	0.082	0.042	16.616	0.000	0.000	0.000	0.000	0.000	0.000
119	A	112	ASP	-1	-0.768	-0.919	19.634	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	113	ALA	0	0.032	0.036	22.749	0.002	0.002	0.000	0.000	0.000	0.000
121	A	114	PHE	0	0.050	0.024	25.478	0.001	0.001	0.000	0.000	0.000	0.000
122	A	115	GLU	-1	-0.765	-0.817	18.015	0.012	0.012	0.000	0.000	0.000	0.000
123	A	116	GLN	0	-0.039	-0.037	21.151	0.004	0.004	0.000	0.000	0.000	0.000
124	A	117	GLY	0	0.052	0.015	23.226	0.001	0.001	0.000	0.000	0.000	0.000
125	A	118	VAL	0	-0.005	-0.009	24.048	0.000	0.000	0.000	0.000	0.000	0.000
126	A	119	ARG	1	0.784	0.862	15.449	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	120	ALA	0	-0.060	-0.026	23.122	0.000	0.000	0.000	0.000	0.000	0.000
128	A	121	ILE	0	-0.014	-0.004	25.936	0.000	0.000	0.000	0.000	0.000	0.000
129	A	122	LEU	0	0.026	0.007	23.434	0.000	0.000	0.000	0.000	0.000	0.000
130	A	123	GLY	0	-0.057	-0.038	24.074	0.000	0.000	0.000	0.000	0.000	0.000
131	A	124	GLN	0	-0.049	-0.012	24.818	0.000	0.000	0.000	0.000	0.000	0.000
132	A	125	LEU	0	-0.033	-0.021	28.515	0.000	0.000	0.000	0.000	0.000	0.000
133	A	126	VAL	0	-0.020	0.008	24.760	0.000	0.000	0.000	0.000	0.000	0.000
134	A	127	SER	0	0.059	0.032	23.542	0.000	0.000	0.000	0.000	0.000	0.000
135	A	128	VAL	0	0.050	0.008	18.501	0.000	0.000	0.000	0.000	0.000	0.000
136	A	129	ALA	0	0.040	0.022	18.432	0.000	0.000	0.000	0.000	0.000	0.000
137	A	130	MET	0	0.039	0.021	19.323	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	131	ALA	0	0.058	0.040	21.236	0.000	0.000	0.000	0.000	0.000	0.000
139	A	132	ALA	0	0.033	0.035	16.138	0.001	0.001	0.000	0.000	0.000	0.000
140	A	133	LYS	1	0.868	0.930	16.210	0.006	0.006	0.000	0.000	0.000	0.000
141	A	134	LEU	0	-0.018	-0.004	19.287	0.002	0.002	0.000	0.000	0.000	0.000
142	A	135	THR	0	-0.001	-0.033	19.208	0.001	0.001	0.000	0.000	0.000	0.000
143	A	136	ALA	0	0.013	0.012	16.776	0.001	0.001	0.000	0.000	0.000	0.000
144	A	137	ARG	1	0.854	0.926	18.493	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	138	VAL	0	0.006	-0.005	21.698	0.001	0.001	0.000	0.000	0.000	0.000
146	A	139	ALA	0	0.012	0.001	18.917	0.000	0.000	0.000	0.000	0.000	0.000
147	A	140	GLN	0	-0.005	0.006	18.614	0.001	0.001	0.000	0.000	0.000	0.000
148	A	141	LEU	0	-0.061	-0.017	20.458	0.002	0.002	0.000	0.000	0.000	0.000
149	A	142	TYR	0	0.007	-0.019	24.008	0.000	0.000	0.000	0.000	0.000	0.000
150	A	143	GLY	0	0.010	0.005	20.277	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	144	GLU	-1	-0.820	-0.859	19.857	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	145	ARG	1	0.872	0.920	14.200	-0.067	-0.067	0.000	0.000	0.000	0.000
153	A	146	LEU	0	-0.018	0.004	12.138	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	147	ASP	-1	-0.905	-0.953	15.402	0.021	0.021	0.000	0.000	0.000	0.000
155	A	148	ASP	-1	-0.884	-0.950	13.356	-0.060	-0.060	0.000	0.000	0.000	0.000
156	A	149	PHE	0	-0.016	-0.014	7.439	0.000	0.000	0.000	0.000	0.000	0.000
157	A	150	PRO	0	0.073	0.036	11.223	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	151	GLU	-1	-0.941	-0.965	9.244	0.107	0.107	0.000	0.000	0.000	0.000
159	A	152	TYR	0	-0.049	-0.030	6.431	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	153	ILE	0	-0.031	-0.016	11.861	0.002	0.002	0.000	0.000	0.000	0.000
161	A	154	CYS	0	-0.030	-0.004	15.288	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	155	PHE	0	0.006	-0.010	17.377	0.005	0.005	0.000	0.000	0.000	0.000
163	A	156	PRO	0	-0.017	-0.001	19.537	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	157	THR	0	0.046	0.021	22.989	0.000	0.000	0.000	0.000	0.000	0.000
165	A	158	PRO	0	0.043	0.002	25.294	0.001	0.001	0.000	0.000	0.000	0.000
166	A	159	GLN	0	0.031	0.021	28.484	0.001	0.001	0.000	0.000	0.000	0.000
167	A	160	ARG	1	0.834	0.897	23.741	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	161	LEU	0	-0.035	-0.011	26.272	0.001	0.001	0.000	0.000	0.000	0.000
169	A	162	ALA	0	0.037	0.020	29.328	0.000	0.000	0.000	0.000	0.000	0.000
170	A	163	ALA	0	-0.058	-0.027	32.101	0.000	0.000	0.000	0.000	0.000	0.000
171	A	164	ALA	0	-0.001	0.008	30.633	0.001	0.001	0.000	0.000	0.000	0.000
172	A	165	ASP	-1	-0.764	-0.888	32.477	0.008	0.008	0.000	0.000	0.000	0.000
173	A	166	PRO	0	0.005	-0.012	33.545	0.001	0.001	0.000	0.000	0.000	0.000
174	A	167	GLN	0	-0.027	-0.024	34.338	0.000	0.000	0.000	0.000	0.000	0.000
175	A	168	ALA	0	0.048	0.034	31.241	0.000	0.000	0.000	0.000	0.000	0.000
176	A	169	LEU	0	0.006	-0.004	28.979	0.001	0.001	0.000	0.000	0.000	0.000
177	A	170	LYS	1	0.896	0.959	29.958	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	171	ALA	0	-0.011	-0.003	31.341	0.000	0.000	0.000	0.000	0.000	0.000
179	A	172	LEU	0	-0.040	0.011	25.332	0.000	0.000	0.000	0.000	0.000	0.000
180	A	173	GLY	0	0.008	0.003	26.717	0.000	0.000	0.000	0.000	0.000	0.000
181	A	174	MET	0	-0.073	-0.030	27.483	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	175	PRO	0	0.002	-0.008	30.738	0.000	0.000	0.000	0.000	0.000	0.000
183	A	176	LEU	0	0.069	0.036	33.715	0.000	0.000	0.000	0.000	0.000	0.000
184	A	177	LYS	1	1.005	0.990	35.754	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	178	ARG	1	0.849	0.937	28.960	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	179	ALA	0	0.060	0.020	31.468	0.000	0.000	0.000	0.000	0.000	0.000
187	A	180	GLU	-1	-0.909	-0.965	32.513	0.005	0.005	0.000	0.000	0.000	0.000
188	A	181	ALA	0	-0.017	0.001	32.723	0.000	0.000	0.000	0.000	0.000	0.000
189	A	182	LEU	0	-0.030	-0.020	26.814	0.000	0.000	0.000	0.000	0.000	0.000
190	A	183	ILE	0	0.054	0.036	30.982	0.000	0.000	0.000	0.000	0.000	0.000
191	A	184	HIS	0	0.022	0.027	33.356	0.000	0.000	0.000	0.000	0.000	0.000
192	A	185	LEU	0	-0.013	0.000	28.539	0.000	0.000	0.000	0.000	0.000	0.000
193	A	186	ALA	0	-0.039	-0.035	30.220	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	187	ASN	0	-0.018	-0.025	31.524	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	188	ALA	0	0.019	0.008	34.594	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	189	ALA	0	-0.039	-0.035	30.728	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	190	LEU	0	-0.045	-0.018	31.723	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	191	GLU	-1	-0.904	-0.921	33.654	0.000	0.000	0.000	0.000	0.000	0.000
199	A	192	GLY	0	0.003	0.014	35.453	0.000	0.000	0.000	0.000	0.000	0.000
200	A	193	THR	0	-0.082	-0.055	36.507	0.000	0.000	0.000	0.000	0.000	0.000
201	A	194	LEU	0	-0.061	-0.026	29.866	0.001	0.001	0.000	0.000	0.000	0.000
202	A	195	PRO	0	0.000	-0.003	33.042	0.000	0.000	0.000	0.000	0.000	0.000
203	A	196	MET	0	0.029	0.021	27.225	0.001	0.001	0.000	0.000	0.000	0.000
204	A	197	THR	0	0.007	0.000	28.621	0.000	0.000	0.000	0.000	0.000	0.000
205	A	198	ILE	0	-0.045	-0.026	30.043	0.000	0.000	0.000	0.000	0.000	0.000
206	A	199	PRO	0	0.009	0.019	31.625	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	200	GLY	0	-0.002	0.001	35.374	0.000	0.000	0.000	0.000	0.000	0.000
208	A	201	ASP	-1	-0.866	-0.932	37.997	0.002	0.002	0.000	0.000	0.000	0.000
209	A	202	VAL	0	0.047	0.008	33.558	0.000	0.000	0.000	0.000	0.000	0.000
210	A	203	GLU	-1	-0.872	-0.951	36.519	0.004	0.004	0.000	0.000	0.000	0.000
211	A	204	GLN	0	-0.010	0.001	38.827	0.000	0.000	0.000	0.000	0.000	0.000
212	A	205	ALA	0	0.001	-0.005	36.171	0.000	0.000	0.000	0.000	0.000	0.000
213	A	206	MET	0	-0.042	-0.020	34.251	0.000	0.000	0.000	0.000	0.000	0.000
214	A	207	LYS	1	0.883	0.946	36.797	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	208	THR	0	0.023	0.015	38.826	0.000	0.000	0.000	0.000	0.000	0.000
216	A	209	LEU	0	0.019	0.032	32.723	0.000	0.000	0.000	0.000	0.000	0.000
217	A	210	GLN	0	-0.094	-0.044	36.675	0.000	0.000	0.000	0.000	0.000	0.000
218	A	211	THR	0	-0.062	-0.029	38.125	0.000	0.000	0.000	0.000	0.000	0.000
219	A	212	PHE	0	-0.008	-0.008	34.446	0.000	0.000	0.000	0.000	0.000	0.000
220	A	213	PRO	0	0.053	0.032	37.190	0.000	0.000	0.000	0.000	0.000	0.000
221	A	214	GLY	0	-0.008	-0.013	34.851	0.000	0.000	0.000	0.000	0.000	0.000
222	A	215	ILE	0	-0.041	-0.017	32.277	0.000	0.000	0.000	0.000	0.000	0.000
223	A	216	GLY	0	0.087	0.050	34.717	0.000	0.000	0.000	0.000	0.000	0.000
224	A	217	ARG	1	0.884	0.909	35.406	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	218	TRP	0	-0.033	-0.024	26.752	0.000	0.000	0.000	0.000	0.000	0.000
226	A	219	THR	0	0.004	-0.010	29.653	0.000	0.000	0.000	0.000	0.000	0.000
227	A	220	ALA	0	0.039	0.036	30.455	0.000	0.000	0.000	0.000	0.000	0.000
228	A	221	ASN	0	0.006	-0.007	31.962	0.000	0.000	0.000	0.000	0.000	0.000
229	A	222	TYR	0	0.009	-0.008	22.668	0.001	0.001	0.000	0.000	0.000	0.000
230	A	223	PHE	0	0.022	0.023	26.434	0.002	0.002	0.000	0.000	0.000	0.000
231	A	224	ALA	0	0.063	0.039	27.558	0.000	0.000	0.000	0.000	0.000	0.000
232	A	225	LEU	0	-0.046	-0.017	25.011	0.000	0.000	0.000	0.000	0.000	0.000
233	A	226	ARG	1	0.847	0.914	19.134	-0.022	-0.022	0.000	0.000	0.000	0.000
234	A	227	GLY	0	0.019	-0.013	23.341	0.001	0.001	0.000	0.000	0.000	0.000
235	A	228	TRP	0	-0.031	-0.036	25.480	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	229	GLN	0	-0.028	-0.016	23.680	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	230	ALA	0	0.018	0.016	26.607	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	231	LYS	1	0.887	0.927	25.470	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	232	ASP	-1	-0.780	-0.863	30.219	0.006	0.006	0.000	0.000	0.000	0.000
240	A	233	VAL	0	-0.005	0.003	31.265	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	234	PHE	0	0.033	0.006	32.034	0.001	0.001	0.000	0.000	0.000	0.000
242	A	235	LEU	0	0.002	-0.009	30.307	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	236	PRO	0	-0.035	-0.011	34.000	0.000	0.000	0.000	0.000	0.000	0.000
244	A	237	ASP	-1	-0.743	-0.901	36.279	0.005	0.005	0.000	0.000	0.000	0.000
245	A	238	ASP	-1	-0.765	-0.861	30.298	0.009	0.009	0.000	0.000	0.000	0.000
246	A	239	CYS	0	0.006	-0.002	31.130	0.000	0.000	0.000	0.000	0.000	0.000
247	A	240	LEU	0	0.027	0.013	27.685	0.000	0.000	0.000	0.000	0.000	0.000
248	A	241	ILE	0	-0.010	-0.001	31.778	0.000	0.000	0.000	0.000	0.000	0.000
249	A	242	LYS	1	0.840	0.921	33.969	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	243	GLN	0	-0.017	0.001	33.158	0.000	0.000	0.000	0.000	0.000	0.000
251	A	244	ARG	1	0.793	0.906	29.010	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	245	PHE	0	-0.052	-0.042	35.845	0.000	0.000	0.000	0.000	0.000	0.000
253	A	246	PRO	0	0.037	0.011	39.246	0.000	0.000	0.000	0.000	0.000	0.000
254	A	247	GLY	0	0.002	0.027	41.996	0.000	0.000	0.000	0.000	0.000	0.000
255	A	248	MET	0	0.016	0.011	41.944	0.000	0.000	0.000	0.000	0.000	0.000
256	A	249	THR	0	0.104	0.057	42.463	0.000	0.000	0.000	0.000	0.000	0.000
257	A	250	PRO	0	0.032	0.003	40.570	0.000	0.000	0.000	0.000	0.000	0.000
258	A	251	ALA	0	-0.156	-0.092	41.801	0.000	0.000	0.000	0.000	0.000	0.000
259	A	252	GLN	0	0.074	0.029	44.274	0.000	0.000	0.000	0.000	0.000	0.000
260	A	253	ILE	0	0.065	0.041	38.417	0.000	0.000	0.000	0.000	0.000	0.000
261	A	254	ARG	1	0.871	0.954	39.230	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	255	ARG	1	0.912	0.934	41.334	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	256	TYR	0	-0.041	-0.010	39.268	0.000	0.000	0.000	0.000	0.000	0.000
264	A	257	ALA	0	-0.007	-0.017	36.765	0.000	0.000	0.000	0.000	0.000	0.000
265	A	258	GLU	-1	-0.844	-0.908	38.181	0.003	0.003	0.000	0.000	0.000	0.000
266	A	259	ARG	1	0.885	0.953	39.286	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	260	TRP	0	0.028	0.013	35.190	0.000	0.000	0.000	0.000	0.000	0.000
268	A	261	LYS	1	0.906	0.988	35.845	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	262	PRO	0	-0.052	-0.018	35.714	0.000	0.000	0.000	0.000	0.000	0.000
270	A	263	TRP	0	0.079	0.009	31.005	0.001	0.001	0.000	0.000	0.000	0.000
271	A	264	ARG	1	0.867	0.900	31.954	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	265	SER	0	0.019	-0.002	28.243	0.000	0.000	0.000	0.000	0.000	0.000
273	A	266	TYR	0	-0.027	-0.043	24.870	0.000	0.000	0.000	0.000	0.000	0.000
274	A	267	ALA	0	-0.001	0.010	28.452	0.001	0.001	0.000	0.000	0.000	0.000
275	A	268	LEU	0	0.004	-0.011	28.320	0.000	0.000	0.000	0.000	0.000	0.000
276	A	269	LEU	0	-0.025	-0.002	23.414	0.000	0.000	0.000	0.000	0.000	0.000
277	A	270	HIS	1	0.890	0.942	26.216	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	271	ILE	0	0.018	0.029	27.853	0.000	0.000	0.000	0.000	0.000	0.000
279	A	272	TRP	0	-0.090	-0.049	25.107	0.001	0.001	0.000	0.000	0.000	0.000
280	A	273	TYR	0	0.019	-0.007	21.466	0.000	0.000	0.000	0.000	0.000	0.000
281	A	274	THR	0	-0.065	-0.033	25.075	0.002	0.002	0.000	0.000	0.000	0.000
282	A	275	GLU	-1	-0.814	-0.898	26.797	0.009	0.009	0.000	0.000	0.000	0.000
283	A	276	GLY	0	-0.036	-0.014	29.202	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	277	TRP	0	-0.010	-0.002	31.519	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	278	GLN	0	0.051	0.013	33.315	0.000	0.000	0.000	0.000	0.000	0.000
286	A	279	PRO	0	0.008	0.011	36.722	0.000	0.000	0.000	0.000	0.000	0.000
287	A	280	ASP	-1	-0.833	-0.887	39.028	0.006	0.006	0.000	0.000	0.000	0.000
288	A	281	GLU	-1	-0.971	-0.975	41.782	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)