FMO DATABASE

FMODB ID: 7JR2K

Calculation Name: 3BT7-A-Xray308

Preferred Name:

Target Type:

Ligand Name: 5-methyluridine 5'-monophosphate

ligand 3-letter code: 5MU

PDB ID: 3BT7

Chain ID: A

ChEMBL ID:

UniProt ID: P23003

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	369
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6238920.431847
FMO2-HF: Nuclear repulsion	6089060.527517
FMO2-HF: Total energy	-149859.90433
FMO2-MP2: Total energy	-150292.063798

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:-2:GLY )

Summations of interaction energy for fragment #1(A:-2:GLY )

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.
-9.552	-10.52	18.387	-9.305	-8.115	0.01

Interaction energy analysis for fragmet #1(A:-2:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.116 / q_NPA : 0.036

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	0	HIS	0	0.006	0.024	3.826	-0.191	2.351	-0.010	-1.485	-1.048	0.001
4	A	1	MET	0	0.018	0.030	5.884	-0.290	-0.290	0.000	0.000	0.000	0.000
5	A	2	THR	0	-0.004	-0.016	9.596	0.103	0.103	0.000	0.000	0.000	0.000
6	A	3	PRO	0	-0.007	-0.005	12.058	-0.032	-0.032	0.000	0.000	0.000	0.000
7	A	4	GLU	-1	-0.855	-0.936	15.053	-0.100	-0.100	0.000	0.000	0.000	0.000
8	A	5	HIS	0	0.006	0.000	18.409	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	6	LEU	0	-0.018	-0.013	15.323	0.007	0.007	0.000	0.000	0.000	0.000
10	A	7	PRO	0	0.046	0.038	14.765	0.001	0.001	0.000	0.000	0.000	0.000
11	A	8	THR	0	0.000	-0.004	16.989	0.059	0.059	0.000	0.000	0.000	0.000
12	A	9	GLU	-1	-0.892	-0.960	19.089	0.217	0.217	0.000	0.000	0.000	0.000
13	A	10	GLN	0	-0.032	-0.016	14.720	0.097	0.097	0.000	0.000	0.000	0.000
14	A	11	TYR	0	-0.050	-0.043	13.791	0.082	0.082	0.000	0.000	0.000	0.000
15	A	12	GLU	-1	-0.871	-0.964	14.948	0.398	0.398	0.000	0.000	0.000	0.000
16	A	13	ALA	0	-0.026	-0.010	15.918	0.056	0.056	0.000	0.000	0.000	0.000
17	A	14	GLN	0	0.010	-0.008	10.474	0.024	0.024	0.000	0.000	0.000	0.000
18	A	15	LEU	0	-0.003	0.002	10.990	0.285	0.285	0.000	0.000	0.000	0.000
19	A	16	ALA	0	0.019	0.007	12.493	0.130	0.130	0.000	0.000	0.000	0.000
20	A	17	GLU	-1	-0.901	-0.954	8.013	2.417	2.417	0.000	0.000	0.000	0.000
21	A	18	LYS	1	0.829	0.925	7.130	-0.824	-0.824	0.000	0.000	0.000	0.000
22	A	19	VAL	0	0.009	0.009	9.622	0.006	0.006	0.000	0.000	0.000	0.000
23	A	20	VAL	0	-0.003	-0.010	12.847	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	21	ARG	1	0.873	0.948	3.647	-8.127	-7.679	0.017	-0.231	-0.234	0.002
25	A	22	LEU	0	0.016	-0.004	9.821	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	23	GLN	0	0.010	0.003	10.763	-0.258	-0.258	0.000	0.000	0.000	0.000
27	A	24	SER	0	-0.028	-0.018	12.223	-0.135	-0.135	0.000	0.000	0.000	0.000
28	A	25	MET	0	-0.080	-0.044	5.782	-0.099	-0.099	0.000	0.000	0.000	0.000
29	A	26	MET	0	0.037	0.014	11.562	-0.180	-0.180	0.000	0.000	0.000	0.000
30	A	27	ALA	0	0.015	0.037	14.269	-0.098	-0.098	0.000	0.000	0.000	0.000
31	A	28	PRO	0	-0.064	-0.036	15.376	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	29	PHE	0	-0.013	-0.010	14.135	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	30	SER	0	-0.078	-0.048	18.409	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	31	ASP	-1	-0.887	-0.935	19.203	0.287	0.287	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.065	-0.023	19.745	0.001	0.001	0.000	0.000	0.000	0.000
36	A	33	VAL	0	-0.003	0.003	19.215	0.053	0.053	0.000	0.000	0.000	0.000
37	A	34	PRO	0	-0.059	-0.020	15.511	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	35	GLU	-1	-0.799	-0.907	17.955	0.163	0.163	0.000	0.000	0.000	0.000
39	A	36	VAL	0	-0.011	-0.019	14.857	0.040	0.040	0.000	0.000	0.000	0.000
40	A	37	PHE	0	-0.005	0.005	15.735	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	38	ARG	1	0.948	0.973	15.114	-0.198	-0.198	0.000	0.000	0.000	0.000
42	A	39	SER	0	-0.004	-0.012	14.653	-0.075	-0.075	0.000	0.000	0.000	0.000
43	A	40	PRO	0	-0.009	0.000	16.429	0.032	0.032	0.000	0.000	0.000	0.000
44	A	41	VAL	0	0.049	0.029	17.484	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	42	SER	0	-0.009	0.003	17.961	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	43	HIS	1	0.833	0.914	19.250	0.071	0.071	0.000	0.000	0.000	0.000
47	A	44	TYR	0	0.043	0.035	13.036	0.019	0.019	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.874	0.938	11.498	0.631	0.631	0.000	0.000	0.000	0.000
49	A	46	MET	0	-0.006	-0.005	16.832	0.020	0.020	0.000	0.000	0.000	0.000
50	A	47	ARG	1	0.916	0.943	15.208	0.531	0.531	0.000	0.000	0.000	0.000
51	A	48	ALA	0	-0.042	-0.021	16.938	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.933	-0.946	17.648	-0.491	-0.491	0.000	0.000	0.000	0.000
53	A	50	PHE	0	0.007	0.002	18.584	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	51	ARG	1	0.934	0.975	20.838	0.334	0.334	0.000	0.000	0.000	0.000
55	A	52	ILE	0	0.000	0.003	22.730	0.011	0.011	0.000	0.000	0.000	0.000
56	A	53	TRP	0	-0.073	-0.041	25.885	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	54	HIS	0	-0.047	-0.030	27.686	0.018	0.018	0.000	0.000	0.000	0.000
58	A	55	ASP	-1	-0.973	-0.990	31.320	-0.105	-0.105	0.000	0.000	0.000	0.000
59	A	56	GLY	0	0.022	0.015	33.052	0.009	0.009	0.000	0.000	0.000	0.000
60	A	57	ASP	-1	-0.986	-1.004	36.194	-0.087	-0.087	0.000	0.000	0.000	0.000
61	A	58	ASP	-1	-0.867	-0.921	33.373	-0.101	-0.101	0.000	0.000	0.000	0.000
62	A	59	LEU	0	-0.041	-0.021	30.964	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	60	TYR	0	0.020	-0.015	26.050	0.009	0.009	0.000	0.000	0.000	0.000
64	A	61	HIS	0	0.065	0.053	23.203	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	62	ILE	0	-0.051	-0.028	21.301	0.016	0.016	0.000	0.000	0.000	0.000
66	A	63	ILE	0	0.011	0.012	15.499	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	64	PHE	0	-0.042	-0.031	15.547	0.055	0.055	0.000	0.000	0.000	0.000
68	A	65	ASP	-1	-0.847	-0.926	14.307	-0.296	-0.296	0.000	0.000	0.000	0.000
69	A	66	GLN	0	-0.011	-0.011	6.745	0.155	0.155	0.000	0.000	0.000	0.000
70	A	67	GLN	0	-0.016	0.012	11.631	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	68	THR	0	-0.028	-0.026	12.822	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	69	LYS	1	0.939	0.977	15.457	0.541	0.541	0.000	0.000	0.000	0.000
73	A	70	SER	0	-0.045	-0.024	16.974	0.007	0.007	0.000	0.000	0.000	0.000
74	A	71	ARG	1	0.940	0.973	18.648	0.209	0.209	0.000	0.000	0.000	0.000
75	A	72	ILE	0	0.036	0.011	16.784	0.028	0.028	0.000	0.000	0.000	0.000
76	A	73	ARG	1	0.855	0.938	20.857	0.087	0.087	0.000	0.000	0.000	0.000
77	A	74	VAL	0	-0.014	0.003	19.722	0.009	0.009	0.000	0.000	0.000	0.000
78	A	75	ASP	-1	-0.865	-0.925	23.087	-0.111	-0.111	0.000	0.000	0.000	0.000
79	A	76	SER	0	-0.066	-0.017	24.251	0.010	0.010	0.000	0.000	0.000	0.000
80	A	77	PHE	0	0.044	-0.020	15.300	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	78	PRO	0	0.059	0.041	19.927	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	79	ALA	0	0.057	0.036	15.408	0.019	0.019	0.000	0.000	0.000	0.000
83	A	80	ALA	0	-0.028	-0.005	17.406	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	81	SER	0	0.048	0.018	19.338	0.043	0.043	0.000	0.000	0.000	0.000
85	A	82	GLU	-1	-0.833	-0.943	22.175	-0.073	-0.073	0.000	0.000	0.000	0.000
86	A	83	LEU	0	-0.018	0.023	25.568	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	84	ILE	0	-0.037	-0.015	20.516	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	85	ASN	0	-0.019	-0.022	22.220	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	86	GLN	0	0.036	0.016	25.651	0.002	0.002	0.000	0.000	0.000	0.000
90	A	87	LEU	0	0.014	-0.011	27.225	0.002	0.002	0.000	0.000	0.000	0.000
91	A	88	MET	0	-0.024	0.005	22.216	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	89	THR	0	0.012	0.010	27.448	0.004	0.004	0.000	0.000	0.000	0.000
93	A	90	ALA	0	-0.011	-0.004	30.713	0.003	0.003	0.000	0.000	0.000	0.000
94	A	91	MET	0	0.002	0.009	29.028	0.007	0.007	0.000	0.000	0.000	0.000
95	A	92	ILE	0	0.005	0.011	28.437	0.001	0.001	0.000	0.000	0.000	0.000
96	A	93	ALA	0	-0.050	-0.027	32.259	0.007	0.007	0.000	0.000	0.000	0.000
97	A	94	GLY	0	-0.002	0.000	35.067	0.005	0.005	0.000	0.000	0.000	0.000
98	A	95	VAL	0	0.016	0.003	33.103	0.001	0.001	0.000	0.000	0.000	0.000
99	A	96	ARG	1	0.905	0.961	33.822	0.096	0.096	0.000	0.000	0.000	0.000
100	A	97	ASN	0	-0.012	-0.014	36.588	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	98	ASN	0	0.051	0.036	39.059	0.003	0.003	0.000	0.000	0.000	0.000
102	A	99	PRO	0	0.006	-0.019	39.113	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	100	VAL	0	0.068	0.055	39.200	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	101	LEU	0	-0.003	0.026	35.892	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	102	ARG	1	1.008	1.042	34.552	0.110	0.110	0.000	0.000	0.000	0.000
106	A	103	HIS	0	-0.024	-0.028	34.140	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	104	LYS	1	0.888	0.924	32.938	0.154	0.154	0.000	0.000	0.000	0.000
108	A	105	LEU	0	0.051	0.048	28.982	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	106	PHE	0	-0.017	-0.019	24.480	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	107	GLN	0	-0.063	-0.031	20.648	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	108	ILE	0	0.013	0.010	24.133	0.020	0.020	0.000	0.000	0.000	0.000
112	A	109	ASP	-1	-0.817	-0.904	21.948	-0.391	-0.391	0.000	0.000	0.000	0.000
113	A	110	TYR	0	-0.005	-0.030	21.927	0.041	0.041	0.000	0.000	0.000	0.000
114	A	111	LEU	0	-0.019	-0.012	21.404	-0.040	-0.040	0.000	0.000	0.000	0.000
115	A	112	THR	0	0.034	0.016	22.548	0.027	0.027	0.000	0.000	0.000	0.000
116	A	113	THR	0	0.009	0.002	23.097	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	114	LEU	0	0.017	-0.007	23.076	0.010	0.010	0.000	0.000	0.000	0.000
118	A	115	SER	0	-0.116	-0.069	26.092	0.009	0.009	0.000	0.000	0.000	0.000
119	A	116	ASN	0	-0.041	-0.031	28.173	0.009	0.009	0.000	0.000	0.000	0.000
120	A	117	GLN	0	-0.011	0.009	28.862	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	118	ALA	0	0.020	-0.011	27.308	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	119	VAL	0	-0.030	-0.023	26.668	0.010	0.010	0.000	0.000	0.000	0.000
123	A	120	VAL	0	0.006	0.009	26.037	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	121	SER	0	-0.028	-0.048	25.865	0.017	0.017	0.000	0.000	0.000	0.000
125	A	122	LEU	0	0.001	0.004	26.791	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	123	LEU	0	-0.017	-0.002	24.297	0.011	0.011	0.000	0.000	0.000	0.000
127	A	124	TYR	0	0.009	-0.023	28.603	0.004	0.004	0.000	0.000	0.000	0.000
128	A	125	HIS	0	-0.122	-0.048	27.154	0.003	0.003	0.000	0.000	0.000	0.000
129	A	126	LYS	1	0.822	0.880	32.177	0.146	0.146	0.000	0.000	0.000	0.000
130	A	127	LYS	1	0.846	0.923	34.983	0.158	0.158	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.011	0.008	33.932	0.002	0.002	0.000	0.000	0.000	0.000
132	A	129	ASP	-1	-0.823	-0.915	38.330	-0.106	-0.106	0.000	0.000	0.000	0.000
133	A	130	ASP	-1	-0.872	-0.946	41.609	-0.097	-0.097	0.000	0.000	0.000	0.000
134	A	131	GLU	-1	-0.917	-0.952	43.788	-0.090	-0.090	0.000	0.000	0.000	0.000
135	A	132	TRP	0	-0.039	-0.033	34.326	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	133	ARG	1	0.912	0.940	39.814	0.108	0.108	0.000	0.000	0.000	0.000
137	A	134	GLN	0	0.032	0.030	40.838	0.000	0.000	0.000	0.000	0.000	0.000
138	A	135	GLU	-1	-0.867	-0.935	40.854	-0.085	-0.085	0.000	0.000	0.000	0.000
139	A	136	ALA	0	-0.054	-0.035	36.856	0.000	0.000	0.000	0.000	0.000	0.000
140	A	137	GLU	-1	-0.956	-0.990	38.161	-0.096	-0.096	0.000	0.000	0.000	0.000
141	A	138	ALA	0	0.060	0.034	40.676	0.003	0.003	0.000	0.000	0.000	0.000
142	A	139	LEU	0	-0.036	-0.009	34.492	0.002	0.002	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.910	0.969	36.479	0.098	0.098	0.000	0.000	0.000	0.000
144	A	141	ASP	-1	-0.878	-0.933	37.464	-0.083	-0.083	0.000	0.000	0.000	0.000
145	A	142	ALA	0	-0.021	0.002	39.062	0.005	0.005	0.000	0.000	0.000	0.000
146	A	143	LEU	0	0.016	-0.016	33.623	0.002	0.002	0.000	0.000	0.000	0.000
147	A	144	ARG	1	0.844	0.929	36.068	0.106	0.106	0.000	0.000	0.000	0.000
148	A	145	ALA	0	-0.044	0.001	38.287	0.005	0.005	0.000	0.000	0.000	0.000
149	A	146	GLN	0	-0.075	-0.047	35.858	0.004	0.004	0.000	0.000	0.000	0.000
150	A	147	ASN	0	-0.078	-0.041	37.281	0.003	0.003	0.000	0.000	0.000	0.000
151	A	148	LEU	0	-0.029	0.006	32.241	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	149	ASN	0	-0.021	-0.017	32.855	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	150	VAL	0	0.009	-0.002	30.860	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	151	HIS	0	0.030	0.010	31.508	0.006	0.006	0.000	0.000	0.000	0.000
155	A	152	LEU	0	0.024	-0.003	31.147	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	153	ILE	0	0.003	0.010	28.088	0.005	0.005	0.000	0.000	0.000	0.000
157	A	154	GLY	0	0.032	0.031	30.652	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	155	ARG	1	0.793	0.861	26.836	0.259	0.259	0.000	0.000	0.000	0.000
159	A	156	ALA	0	0.080	0.033	30.978	0.000	0.000	0.000	0.000	0.000	0.000
160	A	157	THR	0	0.004	-0.014	31.322	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	158	LYS	1	0.917	0.951	31.932	0.208	0.208	0.000	0.000	0.000	0.000
162	A	159	THR	0	-0.014	0.000	32.813	0.012	0.012	0.000	0.000	0.000	0.000
163	A	160	LYS	1	0.855	0.914	29.278	0.190	0.190	0.000	0.000	0.000	0.000
164	A	161	ILE	0	-0.018	0.004	33.263	0.007	0.007	0.000	0.000	0.000	0.000
165	A	162	GLU	-1	-0.875	-0.943	33.076	-0.165	-0.165	0.000	0.000	0.000	0.000
166	A	163	LEU	0	-0.074	0.011	34.617	0.008	0.008	0.000	0.000	0.000	0.000
167	A	164	ASP	-1	-0.796	-0.926	35.773	-0.098	-0.098	0.000	0.000	0.000	0.000
168	A	165	GLN	0	-0.044	-0.023	32.873	0.007	0.007	0.000	0.000	0.000	0.000
169	A	166	ASP	-1	-0.806	-0.905	29.342	-0.193	-0.193	0.000	0.000	0.000	0.000
170	A	167	TYR	0	-0.034	-0.021	28.313	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	168	ILE	0	-0.002	0.011	25.756	0.011	0.011	0.000	0.000	0.000	0.000
172	A	169	ASP	-1	-0.808	-0.895	28.341	-0.132	-0.132	0.000	0.000	0.000	0.000
173	A	170	GLU	-1	-0.768	-0.877	24.001	-0.118	-0.118	0.000	0.000	0.000	0.000
174	A	171	ARG	1	0.884	0.943	27.420	0.089	0.089	0.000	0.000	0.000	0.000
175	A	172	LEU	0	-0.026	-0.003	22.615	0.000	0.000	0.000	0.000	0.000	0.000
176	A	173	PRO	0	0.021	0.019	26.294	0.002	0.002	0.000	0.000	0.000	0.000
177	A	174	VAL	0	0.028	0.005	25.234	0.004	0.004	0.000	0.000	0.000	0.000
178	A	175	ALA	0	0.011	-0.004	27.485	0.000	0.000	0.000	0.000	0.000	0.000
179	A	176	GLY	0	-0.036	-0.011	29.315	0.000	0.000	0.000	0.000	0.000	0.000
180	A	177	LYS	1	0.888	0.950	32.040	0.048	0.048	0.000	0.000	0.000	0.000
181	A	178	GLU	-1	-0.883	-0.946	30.652	-0.054	-0.054	0.000	0.000	0.000	0.000
182	A	179	MET	0	-0.010	-0.006	27.608	0.006	0.006	0.000	0.000	0.000	0.000
183	A	180	ILE	0	-0.016	0.006	29.106	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	181	TYR	0	-0.027	-0.017	25.465	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	182	ARG	1	0.877	0.935	27.045	0.118	0.118	0.000	0.000	0.000	0.000
186	A	183	GLN	0	-0.048	-0.034	22.007	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	184	VAL	0	0.019	0.010	25.142	0.009	0.009	0.000	0.000	0.000	0.000
188	A	185	GLU	-1	-0.684	-0.781	23.974	-0.299	-0.299	0.000	0.000	0.000	0.000
189	A	186	ASN	0	-0.025	-0.030	21.718	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	187	SER	0	-0.081	-0.024	21.848	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	188	PHE	0	-0.038	-0.022	13.664	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	189	THR	0	0.050	0.030	17.955	0.029	0.029	0.000	0.000	0.000	0.000
193	A	190	GLN	0	0.087	0.047	14.000	-0.118	-0.118	0.000	0.000	0.000	0.000
194	A	191	PRO	0	-0.070	-0.023	12.449	0.034	0.034	0.000	0.000	0.000	0.000
195	A	192	ASN	0	0.046	0.024	13.563	0.052	0.052	0.000	0.000	0.000	0.000
196	A	193	ALA	0	0.038	0.036	15.833	0.017	0.017	0.000	0.000	0.000	0.000
197	A	194	ALA	0	0.047	0.016	18.676	0.019	0.019	0.000	0.000	0.000	0.000
198	A	195	MET	0	-0.061	-0.009	13.521	0.033	0.033	0.000	0.000	0.000	0.000
199	A	196	ASN	0	0.052	-0.006	16.834	0.013	0.013	0.000	0.000	0.000	0.000
200	A	197	ILE	0	0.010	0.023	18.293	0.010	0.010	0.000	0.000	0.000	0.000
201	A	198	GLN	0	0.057	0.014	18.292	0.012	0.012	0.000	0.000	0.000	0.000
202	A	199	MET	0	-0.076	0.001	14.781	0.007	0.007	0.000	0.000	0.000	0.000
203	A	200	LEU	0	-0.020	-0.003	18.516	0.006	0.006	0.000	0.000	0.000	0.000
204	A	201	GLU	-1	-0.859	-0.939	21.890	0.024	0.024	0.000	0.000	0.000	0.000
205	A	202	TRP	0	-0.077	-0.033	18.565	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	203	ALA	0	0.042	0.010	20.889	0.006	0.006	0.000	0.000	0.000	0.000
207	A	204	LEU	0	-0.030	-0.002	22.422	0.001	0.001	0.000	0.000	0.000	0.000
208	A	205	ASP	-1	-0.886	-0.943	24.892	0.073	0.073	0.000	0.000	0.000	0.000
209	A	206	VAL	0	-0.012	-0.002	21.845	0.007	0.007	0.000	0.000	0.000	0.000
210	A	207	THR	0	-0.045	-0.041	24.951	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	208	LYS	1	0.894	0.968	27.476	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	209	GLY	0	-0.023	-0.007	30.526	0.005	0.005	0.000	0.000	0.000	0.000
213	A	210	SER	0	-0.023	-0.009	30.404	0.006	0.006	0.000	0.000	0.000	0.000
214	A	211	LYS	1	0.937	0.956	32.558	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	212	GLY	0	0.067	0.047	34.246	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	213	ASP	-1	-0.786	-0.891	33.261	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	214	LEU	0	-0.038	-0.015	25.537	0.002	0.002	0.000	0.000	0.000	0.000
218	A	215	LEU	0	-0.005	-0.006	26.411	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	216	GLU	-1	-0.778	-0.813	22.071	-0.168	-0.168	0.000	0.000	0.000	0.000
220	A	217	LEU	0	-0.033	-0.028	22.077	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	218	TYR	0	-0.038	-0.013	20.449	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	219	CYS	0	0.063	0.058	20.587	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	220	GLY	0	0.024	0.025	21.800	0.002	0.002	0.000	0.000	0.000	0.000
224	A	221	ASN	0	-0.048	-0.047	22.640	0.015	0.015	0.000	0.000	0.000	0.000
225	A	222	GLY	0	0.058	0.025	24.324	0.021	0.021	0.000	0.000	0.000	0.000
226	A	223	ASN	0	-0.045	-0.013	19.584	0.027	0.027	0.000	0.000	0.000	0.000
227	A	224	PHE	0	0.075	0.029	17.426	0.017	0.017	0.000	0.000	0.000	0.000
228	A	225	SER	0	0.009	-0.069	23.031	0.023	0.023	0.000	0.000	0.000	0.000
229	A	226	LEU	0	-0.061	-0.034	26.295	0.014	0.014	0.000	0.000	0.000	0.000
230	A	227	ALA	0	-0.014	0.003	25.289	0.011	0.011	0.000	0.000	0.000	0.000
231	A	228	LEU	0	0.016	-0.024	23.537	0.013	0.013	0.000	0.000	0.000	0.000
232	A	229	ALA	0	0.004	0.017	27.675	0.009	0.009	0.000	0.000	0.000	0.000
233	A	230	ARG	1	0.823	0.933	29.881	0.037	0.037	0.000	0.000	0.000	0.000
234	A	231	ASN	0	-0.080	-0.046	28.989	0.005	0.005	0.000	0.000	0.000	0.000
235	A	232	PHE	0	-0.044	-0.015	27.909	0.004	0.004	0.000	0.000	0.000	0.000
236	A	233	ASP	-1	-0.917	-0.942	33.121	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	234	ARG	1	0.907	0.949	35.132	0.045	0.045	0.000	0.000	0.000	0.000
238	A	235	VAL	0	0.004	0.007	28.876	0.000	0.000	0.000	0.000	0.000	0.000
239	A	236	LEU	0	-0.021	-0.011	30.785	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	237	ALA	0	0.058	0.026	27.320	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	238	THR	0	-0.039	-0.012	25.932	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	239	GLU	-1	-0.762	-0.891	23.260	-0.294	-0.294	0.000	0.000	0.000	0.000
243	A	240	ILE	0	-0.019	-0.005	24.257	0.020	0.020	0.000	0.000	0.000	0.000
244	A	241	ALA	0	0.026	0.004	24.165	0.013	0.013	0.000	0.000	0.000	0.000
245	A	242	LYS	1	0.893	0.920	26.256	0.201	0.201	0.000	0.000	0.000	0.000
246	A	243	PRO	0	0.035	0.019	26.423	0.014	0.014	0.000	0.000	0.000	0.000
247	A	244	SER	0	0.038	0.022	24.001	0.001	0.001	0.000	0.000	0.000	0.000
248	A	245	VAL	0	0.012	0.016	26.373	0.014	0.014	0.000	0.000	0.000	0.000
249	A	246	ALA	0	-0.047	-0.014	29.240	0.013	0.013	0.000	0.000	0.000	0.000
250	A	247	ALA	0	-0.007	-0.009	27.349	0.011	0.011	0.000	0.000	0.000	0.000
251	A	248	ALA	0	0.048	0.021	27.350	0.010	0.010	0.000	0.000	0.000	0.000
252	A	249	GLN	0	-0.023	-0.018	29.060	0.018	0.018	0.000	0.000	0.000	0.000
253	A	250	TYR	0	-0.040	-0.021	31.859	0.011	0.011	0.000	0.000	0.000	0.000
254	A	251	ASN	0	0.014	-0.002	27.563	0.015	0.015	0.000	0.000	0.000	0.000
255	A	252	ILE	0	0.018	0.038	31.402	0.006	0.006	0.000	0.000	0.000	0.000
256	A	253	ALA	0	0.019	0.009	33.515	0.008	0.008	0.000	0.000	0.000	0.000
257	A	254	ALA	0	-0.036	-0.016	33.574	0.007	0.007	0.000	0.000	0.000	0.000
258	A	255	ASN	0	-0.100	-0.063	30.542	0.010	0.010	0.000	0.000	0.000	0.000
259	A	256	HIS	0	-0.062	-0.030	34.594	0.006	0.006	0.000	0.000	0.000	0.000
260	A	257	ILE	0	-0.033	-0.003	31.790	0.004	0.004	0.000	0.000	0.000	0.000
261	A	258	ASP	-1	-0.864	-0.937	36.004	-0.053	-0.053	0.000	0.000	0.000	0.000
262	A	259	ASN	0	-0.101	-0.056	34.230	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	260	VAL	0	0.018	0.009	30.408	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	261	GLN	0	-0.005	0.010	33.378	0.003	0.003	0.000	0.000	0.000	0.000
265	A	262	ILE	0	0.004	0.000	28.761	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	263	ILE	0	-0.007	-0.003	30.824	0.004	0.004	0.000	0.000	0.000	0.000
267	A	264	ARG	1	0.917	0.947	30.161	0.114	0.114	0.000	0.000	0.000	0.000
268	A	265	MET	0	-0.040	-0.006	29.633	0.006	0.006	0.000	0.000	0.000	0.000
269	A	266	ALA	0	0.036	0.010	26.439	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	267	ALA	0	0.028	0.001	23.964	0.015	0.015	0.000	0.000	0.000	0.000
271	A	268	GLU	-1	-0.876	-0.936	26.087	-0.151	-0.151	0.000	0.000	0.000	0.000
272	A	269	GLU	-1	-0.893	-0.964	28.132	-0.130	-0.130	0.000	0.000	0.000	0.000
273	A	270	PHE	0	0.027	-0.009	29.084	0.007	0.007	0.000	0.000	0.000	0.000
274	A	271	THR	0	0.023	-0.004	28.398	0.016	0.016	0.000	0.000	0.000	0.000
275	A	272	GLN	0	0.046	0.026	30.788	0.013	0.013	0.000	0.000	0.000	0.000
276	A	273	ALA	0	-0.028	-0.009	33.877	0.007	0.007	0.000	0.000	0.000	0.000
277	A	274	MET	0	-0.067	0.003	29.888	0.007	0.007	0.000	0.000	0.000	0.000
278	A	275	ASN	0	-0.029	0.002	32.138	0.009	0.009	0.000	0.000	0.000	0.000
279	A	276	GLY	0	-0.010	-0.007	35.272	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	277	VAL	0	0.026	0.008	38.133	0.001	0.001	0.000	0.000	0.000	0.000
281	A	278	ARG	1	0.899	0.933	34.940	0.108	0.108	0.000	0.000	0.000	0.000
282	A	279	GLU	-1	-0.937	-0.952	39.407	-0.070	-0.070	0.000	0.000	0.000	0.000
283	A	280	PHE	0	-0.043	-0.020	34.892	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	281	ASN	0	0.047	0.009	38.446	0.003	0.003	0.000	0.000	0.000	0.000
285	A	282	ARG	1	0.783	0.887	33.233	0.132	0.132	0.000	0.000	0.000	0.000
286	A	283	LEU	0	0.046	0.010	34.949	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	284	GLN	0	0.012	0.029	38.440	0.007	0.007	0.000	0.000	0.000	0.000
288	A	285	GLY	0	-0.026	-0.003	41.277	0.004	0.004	0.000	0.000	0.000	0.000
289	A	286	ILE	0	-0.063	-0.030	36.656	0.003	0.003	0.000	0.000	0.000	0.000
290	A	287	ASP	-1	-0.841	-0.935	40.505	-0.054	-0.054	0.000	0.000	0.000	0.000
291	A	288	LEU	0	0.008	-0.014	34.939	0.001	0.001	0.000	0.000	0.000	0.000
292	A	289	LYS	1	0.931	0.970	37.683	0.054	0.054	0.000	0.000	0.000	0.000
293	A	290	SER	0	-0.032	0.002	40.126	0.004	0.004	0.000	0.000	0.000	0.000
294	A	291	TYR	0	-0.049	-0.033	35.355	0.002	0.002	0.000	0.000	0.000	0.000
295	A	292	GLN	0	-0.026	-0.023	36.186	0.003	0.003	0.000	0.000	0.000	0.000
296	A	293	CYS	0	-0.045	-0.009	30.562	0.003	0.003	0.000	0.000	0.000	0.000
297	A	294	GLU	-1	-0.879	-0.940	31.249	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	295	THR	0	-0.045	-0.028	25.968	0.010	0.010	0.000	0.000	0.000	0.000
299	A	296	ILE	0	-0.015	-0.004	23.210	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	297	PHE	0	-0.007	-0.023	18.774	0.016	0.016	0.000	0.000	0.000	0.000
301	A	298	VAL	0	-0.014	-0.022	17.190	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	299	ASP	-1	-0.862	-0.945	14.397	-0.379	-0.379	0.000	0.000	0.000	0.000
303	A	300	PRO	0	-0.014	0.024	13.237	-0.040	-0.040	0.000	0.000	0.000	0.000
304	A	301	PRO	0	0.024	-0.003	12.341	-0.090	-0.090	0.000	0.000	0.000	0.000
305	A	302	ARG	1	0.996	0.981	6.893	2.699	2.699	0.000	0.000	0.000	0.000
306	A	303	SER	0	-0.013	-0.002	8.771	-0.071	-0.071	0.000	0.000	0.000	0.000
307	A	304	GLY	0	0.023	0.026	11.106	0.087	0.087	0.000	0.000	0.000	0.000
308	A	305	LEU	0	-0.039	-0.014	12.687	0.018	0.018	0.000	0.000	0.000	0.000
309	A	306	ASP	-1	-0.809	-0.885	16.157	-0.270	-0.270	0.000	0.000	0.000	0.000
310	A	307	SER	0	0.055	-0.005	18.309	0.022	0.022	0.000	0.000	0.000	0.000
311	A	308	GLU	-1	-0.997	-0.995	20.769	-0.123	-0.123	0.000	0.000	0.000	0.000
312	A	309	THR	0	-0.002	-0.025	20.011	0.024	0.024	0.000	0.000	0.000	0.000
313	A	310	GLU	-1	-0.899	-0.950	17.621	-0.122	-0.122	0.000	0.000	0.000	0.000
314	A	311	LYS	1	0.967	0.974	20.905	0.135	0.135	0.000	0.000	0.000	0.000
315	A	312	MET	0	-0.049	-0.003	24.440	0.011	0.011	0.000	0.000	0.000	0.000
316	A	313	VAL	0	0.036	-0.002	20.707	0.010	0.010	0.000	0.000	0.000	0.000
317	A	314	GLN	0	-0.018	-0.013	23.233	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	315	ALA	0	-0.039	0.000	25.347	0.012	0.012	0.000	0.000	0.000	0.000
319	A	316	TYR	0	-0.039	-0.023	26.435	0.005	0.005	0.000	0.000	0.000	0.000
320	A	317	PRO	0	0.049	0.029	27.390	0.007	0.007	0.000	0.000	0.000	0.000
321	A	318	ARG	1	0.947	0.981	25.952	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	319	ILE	0	0.035	0.032	20.411	-0.019	-0.019	0.000	0.000	0.000	0.000
323	A	320	LEU	0	-0.040	-0.017	20.143	0.024	0.024	0.000	0.000	0.000	0.000
324	A	321	TYR	0	-0.014	-0.028	13.105	-0.056	-0.056	0.000	0.000	0.000	0.000
325	A	322	ILE	0	-0.009	-0.005	13.719	0.057	0.057	0.000	0.000	0.000	0.000
326	A	323	SER	0	0.039	0.026	9.607	-0.144	-0.144	0.000	0.000	0.000	0.000
327	A	324	CYS	0	-0.043	-0.024	8.220	0.009	0.009	0.000	0.000	0.000	0.000
328	A	325	ASN	0	-0.045	-0.052	4.561	-1.200	-1.134	0.000	-0.007	-0.059	0.000
329	A	326	PRO	0	0.046	0.024	4.606	0.100	0.154	0.000	-0.003	-0.051	0.000
330	A	327	GLU	-1	-0.929	-0.953	4.873	0.194	0.194	0.000	0.000	0.000	0.000
331	A	328	THR	0	-0.028	-0.026	6.842	0.126	0.126	0.000	0.000	0.000	0.000
332	A	329	LEU	0	-0.015	0.016	9.239	0.083	0.083	0.000	0.000	0.000	0.000
333	A	330	CYS	0	0.011	-0.009	9.942	0.080	0.080	0.000	0.000	0.000	0.000
334	A	331	LYS	1	0.994	1.011	11.310	0.220	0.220	0.000	0.000	0.000	0.000
335	A	332	ASN	0	-0.051	-0.020	13.236	-0.031	-0.031	0.000	0.000	0.000	0.000
336	A	333	LEU	0	0.035	0.011	14.387	0.009	0.009	0.000	0.000	0.000	0.000
337	A	334	GLU	-1	-0.935	-0.931	14.860	0.113	0.113	0.000	0.000	0.000	0.000
338	A	335	THR	0	-0.043	-0.014	17.967	0.013	0.013	0.000	0.000	0.000	0.000
339	A	336	LEU	0	-0.048	-0.033	17.912	0.010	0.010	0.000	0.000	0.000	0.000
340	A	337	SER	0	-0.022	-0.025	19.430	0.009	0.009	0.000	0.000	0.000	0.000
341	A	338	GLN	0	-0.066	-0.032	21.376	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	339	THR	0	-0.026	-0.062	24.292	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	340	HIS	0	-0.029	0.045	22.784	0.004	0.004	0.000	0.000	0.000	0.000
344	A	341	LYS	1	0.959	0.981	22.826	-0.155	-0.155	0.000	0.000	0.000	0.000
345	A	342	VAL	0	-0.008	-0.023	18.519	-0.013	-0.013	0.000	0.000	0.000	0.000
346	A	343	GLU	-1	-0.890	-0.918	21.423	0.099	0.099	0.000	0.000	0.000	0.000
347	A	344	ARG	1	0.783	0.883	21.374	-0.098	-0.098	0.000	0.000	0.000	0.000
348	A	345	LEU	0	0.034	0.015	14.420	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	346	ALA	0	0.011	0.030	15.993	0.019	0.019	0.000	0.000	0.000	0.000
350	A	347	LEU	0	-0.009	-0.003	9.408	0.026	0.026	0.000	0.000	0.000	0.000
351	A	348	PHE	0	0.053	0.000	11.580	-0.077	-0.077	0.000	0.000	0.000	0.000
352	A	349	ASP	-1	-0.743	-0.843	10.178	0.552	0.552	0.000	0.000	0.000	0.000
353	A	350	GLN	0	-0.008	-0.031	10.192	-0.031	-0.031	0.000	0.000	0.000	0.000
354	A	351	PHE	0	-0.038	-0.023	6.758	-0.227	-0.227	0.000	0.000	0.000	0.000
355	A	352	PRO	0	0.031	0.010	8.464	0.149	0.149	0.000	0.000	0.000	0.000
356	A	353	TYR	0	-0.021	-0.043	10.726	-0.149	-0.149	0.000	0.000	0.000	0.000
357	A	354	THR	0	-0.053	0.000	6.150	-0.384	-0.384	0.000	0.000	0.000	0.000
358	A	355	HIS	0	0.025	0.011	2.080	-8.708	-14.327	17.771	-6.939	-5.213	0.008
359	A	356	HIS	0	-0.047	-0.018	2.532	2.596	4.005	0.602	-0.711	-1.300	-0.001
360	A	357	MET	0	0.006	-0.005	3.460	1.020	1.152	0.007	0.071	-0.210	0.000
361	A	358	GLN	0	0.001	0.018	6.034	-0.661	-0.661	0.000	0.000	0.000	0.000
362	A	359	CYS	0	-0.035	-0.027	9.032	0.250	0.250	0.000	0.000	0.000	0.000
363	A	360	GLY	0	0.050	0.017	11.564	-0.138	-0.138	0.000	0.000	0.000	0.000
364	A	361	VAL	0	0.023	0.021	14.860	0.072	0.072	0.000	0.000	0.000	0.000
365	A	362	LEU	0	-0.010	0.002	17.327	-0.045	-0.045	0.000	0.000	0.000	0.000
366	A	363	LEU	0	-0.022	-0.002	18.261	0.027	0.027	0.000	0.000	0.000	0.000
367	A	364	THR	0	-0.009	-0.032	22.283	-0.024	-0.024	0.000	0.000	0.000	0.000
368	A	365	ALA	0	-0.057	-0.021	26.045	0.011	0.011	0.000	0.000	0.000	0.000
369	A	366	LYS	0	-0.058	-0.018	25.680	-0.034	-0.034	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-2:GLY )