FMO DATABASE

FMODB ID: LN8Z9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4085553.364952
FMO2-HF: Nuclear repulsion	3972898.746994
FMO2-HF: Total energy	-112654.617957
FMO2-MP2: Total energy	-112981.609585

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.
-5.042	-0.878	0.428	-1.318	-3.278	-0.004

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 : -0.035 / q_NPA : -0.038

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	-0.880	-0.935	3.813	-3.234	-1.672	-0.017	-0.616	-0.930	0.000
4	A	-3	ILE	0	-0.067	-0.024	4.808	0.470	0.470	0.000	0.000	0.000	0.000
5	A	-2	GLY	0	-0.004	-0.019	7.208	0.295	0.295	0.000	0.000	0.000	0.000
6	A	-1	SER	0	-0.035	-0.005	10.658	-0.081	-0.081	0.000	0.000	0.000	0.000
7	A	0	GLU	-1	-0.878	-0.929	13.432	-0.230	-0.230	0.000	0.000	0.000	0.000
8	A	1	PHE	0	-0.003	-0.009	8.481	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	2	TYR	0	-0.007	-0.010	13.676	0.054	0.054	0.000	0.000	0.000	0.000
10	A	3	THR	0	0.025	0.008	14.553	0.002	0.002	0.000	0.000	0.000	0.000
11	A	4	LEU	0	-0.076	-0.020	16.798	0.008	0.008	0.000	0.000	0.000	0.000
12	A	5	ASN	0	0.018	0.007	18.451	0.016	0.016	0.000	0.000	0.000	0.000
13	A	6	TRP	0	-0.015	-0.001	16.129	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	7	GLN	0	0.064	0.024	22.047	0.001	0.001	0.000	0.000	0.000	0.000
15	A	8	PRO	0	-0.022	0.026	23.186	0.009	0.009	0.000	0.000	0.000	0.000
16	A	9	PRO	0	0.026	-0.005	23.995	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	10	TYR	0	-0.022	-0.075	17.187	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	11	ASP	-1	-0.862	-0.927	18.004	0.185	0.185	0.000	0.000	0.000	0.000
19	A	12	TRP	0	0.069	0.011	13.751	0.006	0.006	0.000	0.000	0.000	0.000
20	A	13	SER	0	0.026	0.027	13.248	0.025	0.025	0.000	0.000	0.000	0.000
21	A	14	TRP	0	-0.052	-0.028	13.995	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	15	MET	0	-0.024	0.010	14.729	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	16	LEU	0	0.054	0.021	8.964	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	17	GLY	0	0.048	0.031	11.323	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	18	PHE	0	-0.121	-0.076	13.315	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	19	LEU	0	0.005	-0.026	12.357	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	20	ALA	0	0.061	0.036	9.806	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	21	ALA	0	-0.045	-0.012	11.175	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	22	ARG	1	0.783	0.891	14.391	-0.064	-0.064	0.000	0.000	0.000	0.000
30	A	23	ALA	0	0.039	0.043	10.657	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	24	VAL	0	-0.062	-0.025	12.718	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	25	SER	0	0.014	-0.015	11.864	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	26	SER	0	0.063	0.046	10.820	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	27	VAL	0	-0.054	-0.005	12.591	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	28	GLU	-1	-0.765	-0.880	10.291	-0.060	-0.060	0.000	0.000	0.000	0.000
36	A	29	THR	0	-0.004	0.011	4.065	-0.189	-0.069	0.000	-0.016	-0.105	0.000
37	A	30	VAL	0	-0.066	-0.026	6.213	0.153	0.153	0.000	0.000	0.000	0.000
38	A	31	ALA	0	-0.011	-0.019	2.948	-0.573	-0.193	0.092	-0.095	-0.378	0.000
39	A	32	ASP	-1	-0.926	-0.962	4.955	0.960	0.978	-0.001	-0.005	-0.012	0.000
40	A	33	SER	0	0.002	-0.004	6.707	-0.414	-0.414	0.000	0.000	0.000	0.000
41	A	34	TYR	0	0.009	-0.005	3.524	-1.314	0.770	0.354	-0.586	-1.853	-0.004
42	A	35	TYR	0	-0.030	-0.037	6.344	-0.281	-0.281	0.000	0.000	0.000	0.000
43	A	36	ALA	0	0.041	0.029	6.272	-0.077	-0.077	0.000	0.000	0.000	0.000
44	A	37	ARG	1	0.788	0.867	8.387	0.129	0.129	0.000	0.000	0.000	0.000
45	A	38	SER	0	0.040	0.027	11.020	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	39	LEU	0	-0.042	-0.035	13.005	0.044	0.044	0.000	0.000	0.000	0.000
47	A	40	ALA	0	0.049	0.022	15.927	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	41	VAL	0	-0.021	-0.013	19.386	0.015	0.015	0.000	0.000	0.000	0.000
49	A	42	GLY	0	0.024	0.018	21.641	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	43	GLU	-1	-0.943	-0.975	23.875	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	44	TYR	0	0.015	0.014	20.182	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	45	ARG	1	0.833	0.900	17.223	0.118	0.118	0.000	0.000	0.000	0.000
53	A	46	GLY	0	0.058	0.023	13.866	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	47	VAL	0	0.013	0.007	7.537	0.040	0.040	0.000	0.000	0.000	0.000
55	A	48	VAL	0	-0.002	0.004	10.810	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	49	THR	0	-0.018	-0.013	5.487	0.148	0.148	0.000	0.000	0.000	0.000
57	A	50	ALA	0	0.026	-0.006	8.248	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	51	ILE	0	-0.005	-0.011	5.312	0.241	0.241	0.000	0.000	0.000	0.000
59	A	52	PRO	0	-0.036	-0.018	9.544	-0.131	-0.131	0.000	0.000	0.000	0.000
60	A	53	ASP	-1	-0.808	-0.919	12.000	0.134	0.134	0.000	0.000	0.000	0.000
61	A	54	ILE	0	-0.012	-0.033	14.426	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	55	ALA	0	-0.037	-0.006	16.929	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	56	ARG	1	0.911	0.956	16.710	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	57	HIS	0	-0.032	-0.006	19.710	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	58	THR	0	0.041	0.029	15.647	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	59	LEU	0	-0.027	-0.014	12.896	0.043	0.043	0.000	0.000	0.000	0.000
67	A	60	HIS	0	0.012	0.011	10.903	-0.074	-0.074	0.000	0.000	0.000	0.000
68	A	61	ILE	0	-0.027	-0.012	10.789	0.040	0.040	0.000	0.000	0.000	0.000
69	A	62	ASN	0	-0.017	0.008	7.885	-0.344	-0.344	0.000	0.000	0.000	0.000
70	A	63	LEU	0	-0.016	-0.024	10.463	0.016	0.016	0.000	0.000	0.000	0.000
71	A	64	SER	0	0.040	0.031	11.090	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	65	ALA	0	0.115	0.040	12.258	0.050	0.050	0.000	0.000	0.000	0.000
73	A	66	GLY	0	-0.030	0.000	15.438	0.032	0.032	0.000	0.000	0.000	0.000
74	A	67	LEU	0	-0.062	-0.040	13.707	0.032	0.032	0.000	0.000	0.000	0.000
75	A	68	GLU	-1	-0.872	-0.929	16.437	-0.241	-0.241	0.000	0.000	0.000	0.000
76	A	69	PRO	0	-0.041	-0.011	18.724	0.018	0.018	0.000	0.000	0.000	0.000
77	A	70	VAL	0	-0.024	-0.011	20.032	0.017	0.017	0.000	0.000	0.000	0.000
78	A	71	ALA	0	0.095	0.056	18.747	0.004	0.004	0.000	0.000	0.000	0.000
79	A	72	ALA	0	0.000	-0.006	19.569	0.005	0.005	0.000	0.000	0.000	0.000
80	A	73	GLU	-1	-0.833	-0.915	21.867	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	74	CYS	0	-0.042	-0.018	16.620	0.004	0.004	0.000	0.000	0.000	0.000
82	A	75	LEU	0	0.036	0.019	16.554	0.015	0.015	0.000	0.000	0.000	0.000
83	A	76	ALA	0	0.009	0.020	18.764	0.020	0.020	0.000	0.000	0.000	0.000
84	A	77	LYS	1	0.867	0.936	18.807	0.094	0.094	0.000	0.000	0.000	0.000
85	A	78	MET	0	0.013	0.014	14.228	0.023	0.023	0.000	0.000	0.000	0.000
86	A	79	SER	0	-0.022	-0.027	17.298	0.028	0.028	0.000	0.000	0.000	0.000
87	A	80	ARG	1	0.841	0.922	20.255	0.056	0.056	0.000	0.000	0.000	0.000
88	A	81	LEU	0	-0.044	0.001	14.389	0.006	0.006	0.000	0.000	0.000	0.000
89	A	82	PHE	0	0.055	0.012	12.252	0.021	0.021	0.000	0.000	0.000	0.000
90	A	83	ASP	-1	-0.731	-0.817	18.249	0.043	0.043	0.000	0.000	0.000	0.000
91	A	84	LEU	0	-0.001	-0.001	17.728	0.008	0.008	0.000	0.000	0.000	0.000
92	A	85	GLN	0	0.025	0.001	21.942	0.001	0.001	0.000	0.000	0.000	0.000
93	A	86	CYS	0	-0.061	0.001	24.862	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	87	ASN	0	0.024	0.014	26.687	0.005	0.005	0.000	0.000	0.000	0.000
95	A	88	PRO	0	0.036	0.009	26.312	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	89	GLN	0	0.021	0.010	28.334	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	90	ILE	0	0.003	0.010	31.663	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	91	VAL	0	-0.013	0.004	28.991	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	92	ASN	0	-0.032	-0.042	27.778	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	93	GLY	0	-0.001	0.011	31.759	0.000	0.000	0.000	0.000	0.000	0.000
101	A	94	ALA	0	-0.017	-0.004	34.906	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	95	LEU	0	-0.053	-0.025	30.357	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	96	GLY	0	0.037	0.027	34.551	0.001	0.001	0.000	0.000	0.000	0.000
104	A	97	ARG	1	0.841	0.876	34.804	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	98	LEU	0	-0.085	-0.026	31.415	0.003	0.003	0.000	0.000	0.000	0.000
106	A	99	GLY	0	0.021	-0.003	30.399	0.003	0.003	0.000	0.000	0.000	0.000
107	A	100	ALA	0	-0.021	-0.012	29.631	0.005	0.005	0.000	0.000	0.000	0.000
108	A	101	ALA	0	0.011	0.011	28.788	0.004	0.004	0.000	0.000	0.000	0.000
109	A	102	ARG	1	0.928	0.974	20.610	-0.095	-0.095	0.000	0.000	0.000	0.000
110	A	103	PRO	0	0.039	0.019	25.654	0.000	0.000	0.000	0.000	0.000	0.000
111	A	104	GLY	0	0.006	0.010	22.526	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	105	LEU	0	-0.013	0.003	21.455	0.010	0.010	0.000	0.000	0.000	0.000
113	A	106	ARG	1	0.837	0.928	20.377	-0.068	-0.068	0.000	0.000	0.000	0.000
114	A	107	LEU	0	-0.043	-0.032	22.213	0.002	0.002	0.000	0.000	0.000	0.000
115	A	108	PRO	0	-0.019	0.003	18.087	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	109	GLY	0	-0.002	0.017	19.537	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	110	CYS	0	-0.088	-0.033	19.144	0.001	0.001	0.000	0.000	0.000	0.000
118	A	111	VAL	0	0.081	0.042	16.664	0.001	0.001	0.000	0.000	0.000	0.000
119	A	112	ASP	-1	-0.840	-0.964	19.854	-0.064	-0.064	0.000	0.000	0.000	0.000
120	A	113	ALA	0	0.050	0.035	22.931	0.005	0.005	0.000	0.000	0.000	0.000
121	A	114	PHE	0	0.047	0.024	25.269	0.006	0.006	0.000	0.000	0.000	0.000
122	A	115	GLU	-1	-0.781	-0.853	18.091	-0.064	-0.064	0.000	0.000	0.000	0.000
123	A	116	GLN	0	0.000	-0.011	21.312	0.003	0.003	0.000	0.000	0.000	0.000
124	A	117	GLY	0	0.035	-0.001	23.373	0.006	0.006	0.000	0.000	0.000	0.000
125	A	118	VAL	0	-0.004	-0.001	23.921	0.004	0.004	0.000	0.000	0.000	0.000
126	A	119	ARG	1	0.779	0.878	15.518	0.039	0.039	0.000	0.000	0.000	0.000
127	A	120	ALA	0	-0.066	-0.031	23.199	0.005	0.005	0.000	0.000	0.000	0.000
128	A	121	ILE	0	-0.023	0.003	26.043	0.003	0.003	0.000	0.000	0.000	0.000
129	A	122	LEU	0	0.024	0.008	23.407	0.003	0.003	0.000	0.000	0.000	0.000
130	A	123	GLY	0	-0.062	-0.042	24.131	0.002	0.002	0.000	0.000	0.000	0.000
131	A	124	GLN	0	-0.121	-0.064	24.862	0.003	0.003	0.000	0.000	0.000	0.000
132	A	125	LEU	0	-0.025	-0.024	28.570	0.002	0.002	0.000	0.000	0.000	0.000
133	A	126	VAL	0	-0.016	0.014	24.734	0.002	0.002	0.000	0.000	0.000	0.000
134	A	127	SER	0	0.055	0.033	23.229	0.001	0.001	0.000	0.000	0.000	0.000
135	A	128	VAL	0	0.062	0.016	18.437	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	129	ALA	0	0.030	0.015	18.407	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	130	MET	0	0.042	0.013	19.262	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	131	ALA	0	0.058	0.041	21.286	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	132	ALA	0	0.034	0.046	16.136	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	133	LYS	1	0.868	0.929	16.193	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	134	LEU	0	-0.034	-0.010	19.170	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	135	THR	0	0.005	-0.037	19.125	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	136	ALA	0	0.018	0.010	16.653	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	137	ARG	1	0.923	0.968	18.298	0.014	0.014	0.000	0.000	0.000	0.000
145	A	138	VAL	0	0.006	0.003	21.412	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	139	ALA	0	0.002	-0.006	18.536	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	140	GLN	0	-0.005	0.013	17.913	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	141	LEU	0	-0.061	-0.019	20.039	0.001	0.001	0.000	0.000	0.000	0.000
149	A	142	TYR	0	0.008	-0.021	23.569	0.001	0.001	0.000	0.000	0.000	0.000
150	A	143	GLY	0	0.011	0.006	20.285	0.000	0.000	0.000	0.000	0.000	0.000
151	A	144	GLU	-1	-0.933	-0.953	19.323	-0.094	-0.094	0.000	0.000	0.000	0.000
152	A	145	ARG	1	0.879	0.926	14.324	0.086	0.086	0.000	0.000	0.000	0.000
153	A	146	LEU	0	-0.029	-0.001	11.942	0.004	0.004	0.000	0.000	0.000	0.000
154	A	147	ASP	-1	-0.891	-0.944	15.400	-0.102	-0.102	0.000	0.000	0.000	0.000
155	A	148	ASP	-1	-0.890	-0.953	13.232	-0.247	-0.247	0.000	0.000	0.000	0.000
156	A	149	PHE	0	-0.047	-0.027	7.768	-0.035	-0.035	0.000	0.000	0.000	0.000
157	A	150	PRO	0	0.078	0.030	11.220	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	151	GLU	-1	-0.956	-0.970	9.048	-0.124	-0.124	0.000	0.000	0.000	0.000
159	A	152	TYR	0	-0.028	-0.001	6.005	0.047	0.047	0.000	0.000	0.000	0.000
160	A	153	ILE	0	-0.023	-0.020	11.865	0.032	0.032	0.000	0.000	0.000	0.000
161	A	154	CYS	0	-0.025	-0.001	15.296	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	155	PHE	0	-0.003	-0.006	17.384	0.016	0.016	0.000	0.000	0.000	0.000
163	A	156	PRO	0	-0.027	-0.004	19.477	0.000	0.000	0.000	0.000	0.000	0.000
164	A	157	THR	0	0.044	0.025	22.998	0.005	0.005	0.000	0.000	0.000	0.000
165	A	158	PRO	0	0.052	0.006	25.302	0.002	0.002	0.000	0.000	0.000	0.000
166	A	159	GLN	0	0.044	0.024	28.485	0.003	0.003	0.000	0.000	0.000	0.000
167	A	160	ARG	1	0.918	0.948	23.082	0.072	0.072	0.000	0.000	0.000	0.000
168	A	161	LEU	0	-0.043	-0.012	25.761	0.003	0.003	0.000	0.000	0.000	0.000
169	A	162	ALA	0	0.035	0.020	29.142	0.004	0.004	0.000	0.000	0.000	0.000
170	A	163	ALA	0	-0.055	-0.023	32.172	0.003	0.003	0.000	0.000	0.000	0.000
171	A	164	ALA	0	-0.005	0.007	30.304	0.000	0.000	0.000	0.000	0.000	0.000
172	A	165	ASP	-1	-0.786	-0.894	32.103	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	166	PRO	0	0.010	-0.013	33.162	0.000	0.000	0.000	0.000	0.000	0.000
174	A	167	GLN	0	-0.033	-0.034	34.111	0.003	0.003	0.000	0.000	0.000	0.000
175	A	168	ALA	0	0.043	0.033	30.840	0.001	0.001	0.000	0.000	0.000	0.000
176	A	169	LEU	0	-0.009	-0.006	29.067	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	170	LYS	1	0.928	0.978	29.767	0.008	0.008	0.000	0.000	0.000	0.000
178	A	171	ALA	0	-0.015	-0.006	30.994	0.002	0.002	0.000	0.000	0.000	0.000
179	A	172	LEU	0	-0.055	-0.010	25.334	0.000	0.000	0.000	0.000	0.000	0.000
180	A	173	GLY	0	-0.023	-0.009	26.573	0.000	0.000	0.000	0.000	0.000	0.000
181	A	174	MET	0	-0.072	-0.032	27.877	0.002	0.002	0.000	0.000	0.000	0.000
182	A	175	PRO	0	-0.012	-0.016	30.650	0.000	0.000	0.000	0.000	0.000	0.000
183	A	176	LEU	0	0.093	0.043	33.656	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	177	LYS	1	0.995	0.981	35.711	0.002	0.002	0.000	0.000	0.000	0.000
185	A	178	ARG	1	0.908	0.981	29.306	0.004	0.004	0.000	0.000	0.000	0.000
186	A	179	ALA	0	0.065	0.018	31.430	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	180	GLU	-1	-0.906	-0.964	32.473	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	181	ALA	0	-0.029	-0.001	32.665	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	182	LEU	0	-0.022	-0.025	26.957	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	183	ILE	0	0.029	0.031	31.000	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	184	HIS	0	0.028	0.015	33.297	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	185	LEU	0	-0.005	0.000	28.849	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	186	ALA	0	-0.046	-0.039	30.142	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	187	ASN	0	0.027	0.005	31.497	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	188	ALA	0	0.017	0.003	34.721	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	189	ALA	0	-0.045	-0.037	30.806	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	190	LEU	0	-0.029	-0.018	31.456	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	191	GLU	-1	-0.936	-0.949	33.662	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	192	GLY	0	0.000	0.014	35.461	0.002	0.002	0.000	0.000	0.000	0.000
200	A	193	THR	0	-0.080	-0.032	36.517	0.001	0.001	0.000	0.000	0.000	0.000
201	A	194	LEU	0	-0.049	-0.025	29.964	0.002	0.002	0.000	0.000	0.000	0.000
202	A	195	PRO	0	-0.004	0.001	33.205	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	196	MET	0	0.044	0.026	27.118	0.002	0.002	0.000	0.000	0.000	0.000
204	A	197	THR	0	-0.042	-0.019	28.845	0.001	0.001	0.000	0.000	0.000	0.000
205	A	198	ILE	0	-0.018	-0.011	30.325	0.002	0.002	0.000	0.000	0.000	0.000
206	A	199	PRO	0	0.018	0.018	31.892	0.000	0.000	0.000	0.000	0.000	0.000
207	A	200	GLY	0	-0.002	0.003	35.632	0.001	0.001	0.000	0.000	0.000	0.000
208	A	201	ASP	-1	-0.870	-0.939	38.280	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	202	VAL	0	0.055	0.013	33.901	0.000	0.000	0.000	0.000	0.000	0.000
210	A	203	GLU	-1	-0.902	-0.975	36.777	0.003	0.003	0.000	0.000	0.000	0.000
211	A	204	GLN	0	-0.020	0.002	39.072	0.000	0.000	0.000	0.000	0.000	0.000
212	A	205	ALA	0	0.006	-0.003	36.358	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	206	MET	0	-0.056	-0.017	34.488	0.000	0.000	0.000	0.000	0.000	0.000
214	A	207	LYS	1	0.913	0.960	36.999	0.001	0.001	0.000	0.000	0.000	0.000
215	A	208	THR	0	0.029	0.018	39.024	0.000	0.000	0.000	0.000	0.000	0.000
216	A	209	LEU	0	0.040	0.045	32.461	0.000	0.000	0.000	0.000	0.000	0.000
217	A	210	GLN	0	-0.116	-0.059	36.831	0.000	0.000	0.000	0.000	0.000	0.000
218	A	211	THR	0	-0.064	-0.031	38.268	0.000	0.000	0.000	0.000	0.000	0.000
219	A	212	PHE	0	-0.016	-0.008	34.764	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	213	PRO	0	0.048	0.027	37.225	0.001	0.001	0.000	0.000	0.000	0.000
221	A	214	GLY	0	-0.005	-0.007	34.899	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	215	ILE	0	-0.029	-0.004	32.325	0.002	0.002	0.000	0.000	0.000	0.000
223	A	216	GLY	0	0.087	0.046	34.827	0.000	0.000	0.000	0.000	0.000	0.000
224	A	217	ARG	1	0.948	0.961	35.550	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	218	TRP	0	-0.025	-0.012	27.123	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	219	THR	0	0.019	0.000	29.749	0.001	0.001	0.000	0.000	0.000	0.000
227	A	220	ALA	0	0.046	0.038	30.609	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	221	ASN	0	0.051	0.018	32.156	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	222	TYR	0	-0.007	-0.014	22.826	0.000	0.000	0.000	0.000	0.000	0.000
230	A	223	PHE	0	0.018	0.022	26.825	0.002	0.002	0.000	0.000	0.000	0.000
231	A	224	ALA	0	0.066	0.044	27.772	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	225	LEU	0	-0.045	-0.017	25.595	0.000	0.000	0.000	0.000	0.000	0.000
233	A	226	ARG	1	0.865	0.931	18.867	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	227	GLY	0	0.006	-0.021	23.584	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	228	TRP	0	-0.021	-0.027	25.700	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	229	GLN	0	-0.022	-0.012	23.643	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	230	ALA	0	0.032	0.024	26.897	0.000	0.000	0.000	0.000	0.000	0.000
238	A	231	LYS	1	0.915	0.952	25.829	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	232	ASP	-1	-0.768	-0.852	30.535	0.013	0.013	0.000	0.000	0.000	0.000
240	A	233	VAL	0	0.034	0.022	31.530	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	234	PHE	0	-0.003	-0.017	32.306	0.002	0.002	0.000	0.000	0.000	0.000
242	A	235	LEU	0	-0.015	-0.015	30.398	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	236	PRO	0	-0.015	-0.015	34.216	0.002	0.002	0.000	0.000	0.000	0.000
244	A	237	ASP	-1	-0.883	-0.978	36.509	0.010	0.010	0.000	0.000	0.000	0.000
245	A	238	ASP	-1	-0.791	-0.896	30.188	0.024	0.024	0.000	0.000	0.000	0.000
246	A	239	CYS	0	0.003	-0.008	31.202	0.000	0.000	0.000	0.000	0.000	0.000
247	A	240	LEU	0	0.029	0.008	27.935	0.000	0.000	0.000	0.000	0.000	0.000
248	A	241	ILE	0	-0.033	-0.007	31.954	0.002	0.002	0.000	0.000	0.000	0.000
249	A	242	LYS	1	0.906	0.960	34.160	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	243	GLN	0	-0.017	0.004	33.227	0.001	0.001	0.000	0.000	0.000	0.000
251	A	244	ARG	1	0.903	0.977	30.182	-0.040	-0.040	0.000	0.000	0.000	0.000
252	A	245	PHE	0	-0.051	-0.049	36.038	0.000	0.000	0.000	0.000	0.000	0.000
253	A	246	PRO	0	0.027	0.008	39.449	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	247	GLY	0	0.007	0.028	42.181	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	248	MET	0	0.030	0.019	42.127	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	249	THR	0	0.097	0.042	42.646	0.000	0.000	0.000	0.000	0.000	0.000
257	A	250	PRO	0	0.020	-0.006	40.852	0.000	0.000	0.000	0.000	0.000	0.000
258	A	251	ALA	0	-0.138	-0.109	41.993	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	252	GLN	0	0.089	0.052	44.490	0.000	0.000	0.000	0.000	0.000	0.000
260	A	253	ILE	0	0.055	0.057	39.058	0.000	0.000	0.000	0.000	0.000	0.000
261	A	254	ARG	1	0.859	0.955	39.008	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	255	ARG	1	1.022	1.018	41.582	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	256	TYR	0	-0.042	0.010	39.047	0.000	0.000	0.000	0.000	0.000	0.000
264	A	257	ALA	0	0.001	-0.014	37.033	0.001	0.001	0.000	0.000	0.000	0.000
265	A	258	GLU	-1	-0.885	-0.963	38.477	0.009	0.009	0.000	0.000	0.000	0.000
266	A	259	ARG	1	0.862	0.940	39.526	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	260	TRP	0	0.026	0.013	35.506	0.001	0.001	0.000	0.000	0.000	0.000
268	A	261	LYS	1	0.921	0.994	36.174	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	262	PRO	0	-0.046	-0.024	36.300	0.001	0.001	0.000	0.000	0.000	0.000
270	A	263	TRP	0	0.068	0.012	31.334	0.000	0.000	0.000	0.000	0.000	0.000
271	A	264	ARG	1	0.861	0.889	32.278	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	265	SER	0	0.006	0.001	28.620	0.001	0.001	0.000	0.000	0.000	0.000
273	A	266	TYR	0	-0.027	-0.052	25.290	0.001	0.001	0.000	0.000	0.000	0.000
274	A	267	ALA	0	-0.006	0.001	28.761	0.005	0.005	0.000	0.000	0.000	0.000
275	A	268	LEU	0	0.012	-0.008	28.111	0.002	0.002	0.000	0.000	0.000	0.000
276	A	269	LEU	0	-0.040	-0.002	23.628	0.002	0.002	0.000	0.000	0.000	0.000
277	A	270	HIS	1	0.887	0.943	26.482	-0.047	-0.047	0.000	0.000	0.000	0.000
278	A	271	ILE	0	0.007	0.021	28.142	0.002	0.002	0.000	0.000	0.000	0.000
279	A	272	TRP	0	-0.090	-0.037	25.157	0.002	0.002	0.000	0.000	0.000	0.000
280	A	273	TYR	0	0.020	-0.001	21.267	0.003	0.003	0.000	0.000	0.000	0.000
281	A	274	THR	0	-0.075	-0.044	25.313	0.009	0.009	0.000	0.000	0.000	0.000
282	A	275	GLU	-1	-0.885	-0.942	26.771	0.049	0.049	0.000	0.000	0.000	0.000
283	A	276	GLY	0	-0.038	-0.021	29.413	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	277	TRP	0	-0.003	0.002	31.754	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	278	GLN	0	0.044	0.005	33.564	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	279	PRO	0	0.004	0.011	36.963	0.000	0.000	0.000	0.000	0.000	0.000
287	A	280	ASP	-1	-0.866	-0.908	39.285	0.026	0.026	0.000	0.000	0.000	0.000
288	A	281	GLU	-1	-0.994	-0.991	42.057	0.019	0.019	0.000	0.000	0.000	0.000

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