FMO DATABASE

FMODB ID: YYRY2

Calculation Name: 3BT7-A-Xray372

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: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	369
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6239302.661967
FMO2-HF: Nuclear repulsion	6089441.791481
FMO2-HF: Total energy	-149860.870485
FMO2-MP2: Total energy	-150293.065508

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.
-9.78	-10.642	18.229	-9.164	-8.205	0.011

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 : 0.115 / 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	0.025	3.826	-0.398	2.260	-0.021	-1.539	-1.098	0.002
4	A	1	MET	0	0.015	0.030	5.883	-0.294	-0.294	0.000	0.000	0.000	0.000
5	A	2	THR	0	-0.004	-0.016	9.595	0.091	0.091	0.000	0.000	0.000	0.000
6	A	3	PRO	0	-0.007	-0.005	12.058	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	4	GLU	-1	-0.855	-0.936	15.052	-0.114	-0.114	0.000	0.000	0.000	0.000
8	A	5	HIS	0	0.008	0.000	18.408	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	6	LEU	0	-0.019	-0.013	15.323	0.003	0.003	0.000	0.000	0.000	0.000
10	A	7	PRO	0	0.047	0.038	14.764	0.001	0.001	0.000	0.000	0.000	0.000
11	A	8	THR	0	0.002	-0.004	16.988	0.058	0.058	0.000	0.000	0.000	0.000
12	A	9	GLU	-1	-0.893	-0.961	19.088	0.202	0.202	0.000	0.000	0.000	0.000
13	A	10	GLN	0	-0.031	-0.015	14.720	0.093	0.093	0.000	0.000	0.000	0.000
14	A	11	TYR	0	-0.048	-0.043	13.750	0.080	0.080	0.000	0.000	0.000	0.000
15	A	12	GLU	-1	-0.873	-0.965	14.899	0.382	0.382	0.000	0.000	0.000	0.000
16	A	13	ALA	0	-0.026	-0.009	15.918	0.055	0.055	0.000	0.000	0.000	0.000
17	A	14	GLN	0	0.007	-0.009	10.473	0.016	0.016	0.000	0.000	0.000	0.000
18	A	15	LEU	0	0.008	0.006	10.989	0.278	0.278	0.000	0.000	0.000	0.000
19	A	16	ALA	0	0.011	0.005	12.446	0.130	0.130	0.000	0.000	0.000	0.000
20	A	17	GLU	-1	-0.901	-0.954	8.013	2.376	2.376	0.000	0.000	0.000	0.000
21	A	18	LYS	1	0.831	0.926	7.081	-0.743	-0.743	0.000	0.000	0.000	0.000
22	A	19	VAL	0	0.007	0.008	9.622	0.026	0.026	0.000	0.000	0.000	0.000
23	A	20	VAL	0	-0.003	-0.010	12.842	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	21	ARG	1	0.876	0.950	3.645	-8.120	-7.664	0.016	-0.236	-0.237	0.002
25	A	22	LEU	0	0.012	-0.005	9.837	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	23	GLN	0	0.014	0.003	10.786	-0.250	-0.250	0.000	0.000	0.000	0.000
27	A	24	SER	0	-0.030	-0.017	12.259	-0.136	-0.136	0.000	0.000	0.000	0.000
28	A	25	MET	0	-0.075	-0.042	5.814	-0.105	-0.105	0.000	0.000	0.000	0.000
29	A	26	MET	0	0.034	0.013	11.591	-0.176	-0.176	0.000	0.000	0.000	0.000
30	A	27	ALA	0	0.017	0.037	14.292	-0.099	-0.099	0.000	0.000	0.000	0.000
31	A	28	PRO	0	-0.061	-0.035	15.404	-0.062	-0.062	0.000	0.000	0.000	0.000
32	A	29	PHE	0	-0.015	-0.012	14.155	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	30	SER	0	-0.087	-0.053	18.428	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	31	ASP	-1	-0.883	-0.932	19.226	0.295	0.295	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.066	-0.024	19.761	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	33	VAL	0	0.002	0.006	19.235	0.052	0.052	0.000	0.000	0.000	0.000
37	A	34	PRO	0	-0.058	-0.020	15.481	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	35	GLU	-1	-0.803	-0.908	17.928	0.163	0.163	0.000	0.000	0.000	0.000
39	A	36	VAL	0	-0.009	-0.019	14.820	0.039	0.039	0.000	0.000	0.000	0.000
40	A	37	PHE	0	-0.006	0.005	15.704	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	38	ARG	1	0.949	0.974	15.081	-0.191	-0.191	0.000	0.000	0.000	0.000
42	A	39	SER	0	0.002	-0.010	14.623	-0.071	-0.071	0.000	0.000	0.000	0.000
43	A	40	PRO	0	-0.015	-0.002	16.396	0.033	0.033	0.000	0.000	0.000	0.000
44	A	41	VAL	0	0.051	0.029	17.446	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	42	SER	0	-0.009	0.003	17.924	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	43	HIS	1	0.836	0.916	19.218	0.085	0.085	0.000	0.000	0.000	0.000
47	A	44	TYR	0	0.044	0.035	13.007	0.021	0.021	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.872	0.939	11.499	0.658	0.658	0.000	0.000	0.000	0.000
49	A	46	MET	0	-0.008	-0.006	16.819	0.021	0.021	0.000	0.000	0.000	0.000
50	A	47	ARG	1	0.919	0.943	15.227	0.544	0.544	0.000	0.000	0.000	0.000
51	A	48	ALA	0	-0.042	-0.021	16.939	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.939	-0.948	17.654	-0.501	-0.501	0.000	0.000	0.000	0.000
53	A	50	PHE	0	0.012	0.005	18.591	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	51	ARG	1	0.930	0.974	20.838	0.343	0.343	0.000	0.000	0.000	0.000
55	A	52	ILE	0	-0.001	0.002	22.730	0.009	0.009	0.000	0.000	0.000	0.000
56	A	53	TRP	0	-0.070	-0.040	25.884	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	54	HIS	0	-0.048	-0.030	27.686	0.017	0.017	0.000	0.000	0.000	0.000
58	A	55	ASP	-1	-0.971	-0.989	31.319	-0.111	-0.111	0.000	0.000	0.000	0.000
59	A	56	GLY	0	0.021	0.015	33.051	0.009	0.009	0.000	0.000	0.000	0.000
60	A	57	ASP	-1	-0.984	-1.003	36.194	-0.091	-0.091	0.000	0.000	0.000	0.000
61	A	58	ASP	-1	-0.867	-0.921	33.372	-0.107	-0.107	0.000	0.000	0.000	0.000
62	A	59	LEU	0	-0.043	-0.022	30.964	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	60	TYR	0	0.019	-0.015	26.049	0.009	0.009	0.000	0.000	0.000	0.000
64	A	61	HIS	0	0.066	0.053	23.202	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	62	ILE	0	-0.052	-0.028	21.300	0.017	0.017	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	-0.041	-0.031	15.547	0.057	0.057	0.000	0.000	0.000	0.000
68	A	65	ASP	-1	-0.843	-0.924	14.307	-0.320	-0.320	0.000	0.000	0.000	0.000
69	A	66	GLN	0	-0.014	-0.013	6.745	0.166	0.166	0.000	0.000	0.000	0.000
70	A	67	GLN	0	-0.015	0.013	11.630	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	68	THR	0	-0.026	-0.025	12.822	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	69	LYS	1	0.937	0.977	15.456	0.545	0.545	0.000	0.000	0.000	0.000
73	A	70	SER	0	-0.045	-0.024	16.974	0.006	0.006	0.000	0.000	0.000	0.000
74	A	71	ARG	1	0.941	0.973	18.647	0.216	0.216	0.000	0.000	0.000	0.000
75	A	72	ILE	0	0.034	0.011	16.783	0.027	0.027	0.000	0.000	0.000	0.000
76	A	73	ARG	1	0.855	0.937	20.856	0.094	0.094	0.000	0.000	0.000	0.000
77	A	74	VAL	0	-0.015	0.002	19.721	0.008	0.008	0.000	0.000	0.000	0.000
78	A	75	ASP	-1	-0.862	-0.924	23.086	-0.120	-0.120	0.000	0.000	0.000	0.000
79	A	76	SER	0	-0.068	-0.017	24.250	0.010	0.010	0.000	0.000	0.000	0.000
80	A	77	PHE	0	0.043	-0.020	15.289	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	78	PRO	0	0.060	0.042	19.927	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	79	ALA	0	0.053	0.034	15.387	0.020	0.020	0.000	0.000	0.000	0.000
83	A	80	ALA	0	-0.023	-0.003	17.383	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	81	SER	0	0.046	0.017	19.323	0.043	0.043	0.000	0.000	0.000	0.000
85	A	82	GLU	-1	-0.834	-0.944	22.159	-0.083	-0.083	0.000	0.000	0.000	0.000
86	A	83	LEU	0	-0.017	0.023	25.549	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	84	ILE	0	-0.037	-0.015	20.509	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	85	ASN	0	-0.022	-0.023	22.202	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	86	GLN	0	0.036	0.016	25.638	0.002	0.002	0.000	0.000	0.000	0.000
90	A	87	LEU	0	0.013	-0.011	27.221	0.003	0.003	0.000	0.000	0.000	0.000
91	A	88	MET	0	-0.026	0.005	22.206	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	89	THR	0	0.011	0.010	27.442	0.004	0.004	0.000	0.000	0.000	0.000
93	A	90	ALA	0	-0.007	-0.002	30.705	0.004	0.004	0.000	0.000	0.000	0.000
94	A	91	MET	0	-0.001	0.007	29.030	0.007	0.007	0.000	0.000	0.000	0.000
95	A	92	ILE	0	0.007	0.011	28.436	0.002	0.002	0.000	0.000	0.000	0.000
96	A	93	ALA	0	-0.049	-0.027	32.258	0.007	0.007	0.000	0.000	0.000	0.000
97	A	94	GLY	0	-0.004	-0.001	35.066	0.005	0.005	0.000	0.000	0.000	0.000
98	A	95	VAL	0	0.017	0.004	33.110	0.001	0.001	0.000	0.000	0.000	0.000
99	A	96	ARG	1	0.905	0.960	33.821	0.101	0.101	0.000	0.000	0.000	0.000
100	A	97	ASN	0	-0.010	-0.014	36.587	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	98	ASN	0	0.050	0.037	39.065	0.004	0.004	0.000	0.000	0.000	0.000
102	A	99	PRO	0	0.009	-0.018	39.122	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	100	VAL	0	0.067	0.055	39.200	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	101	LEU	0	-0.004	0.025	35.902	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	102	ARG	1	1.008	1.042	34.564	0.114	0.114	0.000	0.000	0.000	0.000
106	A	103	HIS	0	-0.025	-0.028	34.140	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	104	LYS	1	0.890	0.924	32.938	0.158	0.158	0.000	0.000	0.000	0.000
108	A	105	LEU	0	0.050	0.047	28.995	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	106	PHE	0	-0.017	-0.019	24.481	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	107	GLN	0	-0.062	-0.031	20.669	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	108	ILE	0	0.015	0.011	24.144	0.021	0.021	0.000	0.000	0.000	0.000
112	A	109	ASP	-1	-0.819	-0.904	21.963	-0.400	-0.400	0.000	0.000	0.000	0.000
113	A	110	TYR	0	-0.005	-0.030	21.933	0.041	0.041	0.000	0.000	0.000	0.000
114	A	111	LEU	0	-0.021	-0.013	21.409	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	112	THR	0	0.036	0.017	22.548	0.027	0.027	0.000	0.000	0.000	0.000
116	A	113	THR	0	0.007	0.001	23.095	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	114	LEU	0	0.013	-0.008	23.059	0.009	0.009	0.000	0.000	0.000	0.000
118	A	115	SER	0	-0.113	-0.068	26.081	0.009	0.009	0.000	0.000	0.000	0.000
119	A	116	ASN	0	-0.040	-0.031	28.164	0.009	0.009	0.000	0.000	0.000	0.000
120	A	117	GLN	0	-0.010	0.009	28.858	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	118	ALA	0	0.024	-0.009	27.309	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	119	VAL	0	-0.029	-0.024	26.678	0.010	0.010	0.000	0.000	0.000	0.000
123	A	120	VAL	0	0.005	0.009	26.046	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	121	SER	0	-0.029	-0.049	25.881	0.018	0.018	0.000	0.000	0.000	0.000
125	A	122	LEU	0	0.000	0.004	26.805	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	123	LEU	0	-0.015	-0.001	24.321	0.012	0.012	0.000	0.000	0.000	0.000
127	A	124	TYR	0	0.010	-0.023	28.623	0.003	0.003	0.000	0.000	0.000	0.000
128	A	125	HIS	0	-0.123	-0.049	27.154	0.004	0.004	0.000	0.000	0.000	0.000
129	A	126	LYS	1	0.825	0.881	32.177	0.149	0.149	0.000	0.000	0.000	0.000
130	A	127	LYS	1	0.845	0.923	35.013	0.160	0.160	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.012	0.007	33.953	0.002	0.002	0.000	0.000	0.000	0.000
132	A	129	ASP	-1	-0.824	-0.914	38.353	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	130	ASP	-1	-0.871	-0.946	41.628	-0.100	-0.100	0.000	0.000	0.000	0.000
134	A	131	GLU	-1	-0.917	-0.952	43.806	-0.093	-0.093	0.000	0.000	0.000	0.000
135	A	132	TRP	0	-0.041	-0.034	34.341	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	133	ARG	1	0.913	0.940	39.830	0.110	0.110	0.000	0.000	0.000	0.000
137	A	134	GLN	0	0.033	0.031	40.854	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	135	GLU	-1	-0.866	-0.934	40.865	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	136	ALA	0	-0.055	-0.036	36.869	0.000	0.000	0.000	0.000	0.000	0.000
140	A	137	GLU	-1	-0.955	-0.991	38.171	-0.098	-0.098	0.000	0.000	0.000	0.000
141	A	138	ALA	0	0.061	0.034	40.686	0.003	0.003	0.000	0.000	0.000	0.000
142	A	139	LEU	0	-0.038	-0.010	34.497	0.002	0.002	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.911	0.970	36.484	0.101	0.101	0.000	0.000	0.000	0.000
144	A	141	ASP	-1	-0.879	-0.934	37.469	-0.086	-0.086	0.000	0.000	0.000	0.000
145	A	142	ALA	0	-0.021	0.002	39.063	0.005	0.005	0.000	0.000	0.000	0.000
146	A	143	LEU	0	0.016	-0.015	33.625	0.002	0.002	0.000	0.000	0.000	0.000
147	A	144	ARG	1	0.843	0.928	36.075	0.109	0.109	0.000	0.000	0.000	0.000
148	A	145	ALA	0	-0.043	0.000	38.286	0.005	0.005	0.000	0.000	0.000	0.000
149	A	146	GLN	0	-0.075	-0.047	35.849	0.004	0.004	0.000	0.000	0.000	0.000
150	A	147	ASN	0	-0.075	-0.040	37.269	0.003	0.003	0.000	0.000	0.000	0.000
151	A	148	LEU	0	-0.028	0.006	32.232	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	149	ASN	0	-0.023	-0.018	32.852	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	150	VAL	0	0.009	-0.003	30.863	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	151	HIS	0	0.030	0.011	31.513	0.007	0.007	0.000	0.000	0.000	0.000
155	A	152	LEU	0	0.029	-0.002	31.154	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	153	ILE	0	-0.001	0.009	28.104	0.005	0.005	0.000	0.000	0.000	0.000
157	A	154	GLY	0	0.031	0.031	30.668	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	155	ARG	1	0.792	0.860	26.859	0.264	0.264	0.000	0.000	0.000	0.000
159	A	156	ALA	0	0.079	0.034	31.001	0.000	0.000	0.000	0.000	0.000	0.000
160	A	157	THR	0	0.004	-0.013	31.354	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	158	LYS	1	0.917	0.950	31.965	0.210	0.210	0.000	0.000	0.000	0.000
162	A	159	THR	0	-0.012	0.000	32.843	0.012	0.012	0.000	0.000	0.000	0.000
163	A	160	LYS	1	0.856	0.915	29.306	0.193	0.193	0.000	0.000	0.000	0.000
164	A	161	ILE	0	-0.018	0.005	33.288	0.006	0.006	0.000	0.000	0.000	0.000
165	A	162	GLU	-1	-0.874	-0.943	33.097	-0.168	-0.168	0.000	0.000	0.000	0.000
166	A	163	LEU	0	-0.075	0.010	34.629	0.008	0.008	0.000	0.000	0.000	0.000
167	A	164	ASP	-1	-0.796	-0.926	35.787	-0.101	-0.101	0.000	0.000	0.000	0.000
168	A	165	GLN	0	-0.043	-0.023	32.886	0.007	0.007	0.000	0.000	0.000	0.000
169	A	166	ASP	-1	-0.805	-0.904	29.362	-0.196	-0.196	0.000	0.000	0.000	0.000
170	A	167	TYR	0	-0.034	-0.021	28.327	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	168	ILE	0	0.000	0.011	25.759	0.010	0.010	0.000	0.000	0.000	0.000
172	A	169	ASP	-1	-0.811	-0.895	28.349	-0.135	-0.135	0.000	0.000	0.000	0.000
173	A	170	GLU	-1	-0.767	-0.878	24.000	-0.125	-0.125	0.000	0.000	0.000	0.000
174	A	171	ARG	1	0.881	0.941	27.419	0.093	0.093	0.000	0.000	0.000	0.000
175	A	172	LEU	0	-0.023	-0.002	22.612	0.000	0.000	0.000	0.000	0.000	0.000
176	A	173	PRO	0	0.019	0.018	26.280	0.002	0.002	0.000	0.000	0.000	0.000
177	A	174	VAL	0	0.031	0.006	25.224	0.003	0.003	0.000	0.000	0.000	0.000
178	A	175	ALA	0	0.009	-0.005	27.471	0.000	0.000	0.000	0.000	0.000	0.000
179	A	176	GLY	0	-0.036	-0.012	29.301	0.000	0.000	0.000	0.000	0.000	0.000
180	A	177	LYS	1	0.890	0.951	32.028	0.049	0.049	0.000	0.000	0.000	0.000
181	A	178	GLU	-1	-0.883	-0.946	30.643	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	179	MET	0	-0.011	-0.007	27.607	0.007	0.007	0.000	0.000	0.000	0.000
183	A	180	ILE	0	-0.013	0.008	29.103	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	181	TYR	0	-0.030	-0.018	25.473	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	182	ARG	1	0.875	0.935	27.051	0.121	0.121	0.000	0.000	0.000	0.000
186	A	183	GLN	0	-0.051	-0.036	22.011	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	184	VAL	0	0.023	0.013	25.159	0.009	0.009	0.000	0.000	0.000	0.000
188	A	185	GLU	-1	-0.686	-0.782	23.994	-0.304	-0.304	0.000	0.000	0.000	0.000
189	A	186	ASN	0	-0.026	-0.030	21.743	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	187	SER	0	-0.081	-0.024	21.875	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	188	PHE	0	-0.038	-0.023	13.684	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	189	THR	0	0.049	0.031	17.971	0.028	0.028	0.000	0.000	0.000	0.000
193	A	190	GLN	0	0.089	0.047	14.006	-0.121	-0.121	0.000	0.000	0.000	0.000
194	A	191	PRO	0	-0.071	-0.024	12.452	0.033	0.033	0.000	0.000	0.000	0.000
195	A	192	ASN	0	0.043	0.023	13.541	0.052	0.052	0.000	0.000	0.000	0.000
196	A	193	ALA	0	0.036	0.036	15.822	0.017	0.017	0.000	0.000	0.000	0.000
197	A	194	ALA	0	0.052	0.018	18.653	0.019	0.019	0.000	0.000	0.000	0.000
198	A	195	MET	0	-0.060	-0.009	13.502	0.036	0.036	0.000	0.000	0.000	0.000
199	A	196	ASN	0	0.056	-0.004	16.816	0.016	0.016	0.000	0.000	0.000	0.000
200	A	197	ILE	0	0.009	0.022	18.284	0.010	0.010	0.000	0.000	0.000	0.000
201	A	198	GLN	0	0.054	0.012	18.273	0.014	0.014	0.000	0.000	0.000	0.000
202	A	199	MET	0	-0.074	0.002	14.776	0.009	0.009	0.000	0.000	0.000	0.000
203	A	200	LEU	0	-0.021	-0.003	18.506	0.008	0.008	0.000	0.000	0.000	0.000
204	A	201	GLU	-1	-0.856	-0.937	21.884	0.020	0.020	0.000	0.000	0.000	0.000
205	A	202	TRP	0	-0.084	-0.036	18.560	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	203	ALA	0	0.043	0.010	20.887	0.007	0.007	0.000	0.000	0.000	0.000
207	A	204	LEU	0	-0.028	-0.002	22.418	0.002	0.002	0.000	0.000	0.000	0.000
208	A	205	ASP	-1	-0.884	-0.942	24.879	0.073	0.073	0.000	0.000	0.000	0.000
209	A	206	VAL	0	-0.007	-0.001	21.837	0.007	0.007	0.000	0.000	0.000	0.000
210	A	207	THR	0	-0.051	-0.044	24.951	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	208	LYS	1	0.895	0.970	27.475	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	209	GLY	0	-0.022	-0.007	30.520	0.005	0.005	0.000	0.000	0.000	0.000
213	A	210	SER	0	-0.026	-0.011	30.407	0.006	0.006	0.000	0.000	0.000	0.000
214	A	211	LYS	1	0.937	0.956	32.560	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	212	GLY	0	0.068	0.047	34.238	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	213	ASP	-1	-0.781	-0.889	33.274	-0.042	-0.042	0.000	0.000	0.000	0.000
217	A	214	LEU	0	-0.042	-0.017	25.549	0.003	0.003	0.000	0.000	0.000	0.000
218	A	215	LEU	0	-0.012	-0.008	26.391	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	216	GLU	-1	-0.771	-0.811	22.088	-0.166	-0.166	0.000	0.000	0.000	0.000
220	A	217	LEU	0	-0.039	-0.030	22.054	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	218	TYR	0	-0.033	-0.011	20.480	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	219	CYS	0	0.063	0.057	20.613	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	220	GLY	0	0.022	0.025	21.821	0.002	0.002	0.000	0.000	0.000	0.000
224	A	221	ASN	0	-0.046	-0.045	22.663	0.015	0.015	0.000	0.000	0.000	0.000
225	A	222	GLY	0	0.058	0.025	24.342	0.021	0.021	0.000	0.000	0.000	0.000
226	A	223	ASN	0	-0.042	-0.012	19.590	0.026	0.026	0.000	0.000	0.000	0.000
227	A	224	PHE	0	0.076	0.030	17.428	0.017	0.017	0.000	0.000	0.000	0.000
228	A	225	SER	0	0.008	-0.070	23.039	0.022	0.022	0.000	0.000	0.000	0.000
229	A	226	LEU	0	-0.063	-0.035	26.307	0.013	0.013	0.000	0.000	0.000	0.000
230	A	227	ALA	0	-0.014	0.002	25.291	0.011	0.011	0.000	0.000	0.000	0.000
231	A	228	LEU	0	0.019	-0.023	23.542	0.013	0.013	0.000	0.000	0.000	0.000
232	A	229	ALA	0	0.004	0.016	27.679	0.009	0.009	0.000	0.000	0.000	0.000
233	A	230	ARG	1	0.822	0.933	29.875	0.038	0.038	0.000	0.000	0.000	0.000
234	A	231	ASN	0	-0.081	-0.046	28.986	0.005	0.005	0.000	0.000	0.000	0.000
235	A	232	PHE	0	-0.047	-0.017	27.914	0.005	0.005	0.000	0.000	0.000	0.000
236	A	233	ASP	-1	-0.913	-0.941	33.127	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	234	ARG	1	0.907	0.949	35.145	0.044	0.044	0.000	0.000	0.000	0.000
238	A	235	VAL	0	0.003	0.007	28.890	0.001	0.001	0.000	0.000	0.000	0.000
239	A	236	LEU	0	-0.023	-0.012	30.803	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	237	ALA	0	0.059	0.027	27.340	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	238	THR	0	-0.035	-0.012	25.904	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	239	GLU	-1	-0.768	-0.893	23.289	-0.292	-0.292	0.000	0.000	0.000	0.000
243	A	240	ILE	0	-0.017	-0.003	24.295	0.020	0.020	0.000	0.000	0.000	0.000
244	A	241	ALA	0	0.026	0.005	24.200	0.013	0.013	0.000	0.000	0.000	0.000
245	A	242	LYS	1	0.893	0.920	26.290	0.198	0.198	0.000	0.000	0.000	0.000
246	A	243	PRO	0	0.037	0.020	26.452	0.014	0.014	0.000	0.000	0.000	0.000
247	A	244	SER	0	0.036	0.022	24.028	0.001	0.001	0.000	0.000	0.000	0.000
248	A	245	VAL	0	0.017	0.017	26.399	0.014	0.014	0.000	0.000	0.000	0.000
249	A	246	ALA	0	-0.051	-0.015	29.266	0.013	0.013	0.000	0.000	0.000	0.000
250	A	247	ALA	0	-0.004	-0.008	27.368	0.011	0.011	0.000	0.000	0.000	0.000
251	A	248	ALA	0	0.042	0.019	27.371	0.010	0.010	0.000	0.000	0.000	0.000
252	A	249	GLN	0	-0.020	-0.017	29.079	0.017	0.017	0.000	0.000	0.000	0.000
253	A	250	TYR	0	-0.037	-0.020	31.872	0.011	0.011	0.000	0.000	0.000	0.000
254	A	251	ASN	0	0.008	-0.004	27.575	0.014	0.014	0.000	0.000	0.000	0.000
255	A	252	ILE	0	0.022	0.039	31.413	0.006	0.006	0.000	0.000	0.000	0.000
256	A	253	ALA	0	0.019	0.008	33.528	0.007	0.007	0.000	0.000	0.000	0.000
257	A	254	ALA	0	-0.034	-0.015	33.582	0.006	0.006	0.000	0.000	0.000	0.000
258	A	255	ASN	0	-0.105	-0.065	30.547	0.010	0.010	0.000	0.000	0.000	0.000
259	A	256	HIS	0	-0.054	-0.027	34.599	0.006	0.006	0.000	0.000	0.000	0.000
260	A	257	ILE	0	-0.036	-0.004	31.795	0.004	0.004	0.000	0.000	0.000	0.000
261	A	258	ASP	-1	-0.861	-0.935	36.012	-0.053	-0.053	0.000	0.000	0.000	0.000
262	A	259	ASN	0	-0.100	-0.055	34.237	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	260	VAL	0	0.020	0.008	30.423	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	261	GLN	0	-0.007	0.010	33.397	0.003	0.003	0.000	0.000	0.000	0.000
265	A	262	ILE	0	0.005	0.000	28.783	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	263	ILE	0	-0.008	-0.003	30.851	0.004	0.004	0.000	0.000	0.000	0.000
267	A	264	ARG	1	0.917	0.947	30.191	0.115	0.115	0.000	0.000	0.000	0.000
268	A	265	MET	0	-0.038	-0.006	29.667	0.006	0.006	0.000	0.000	0.000	0.000
269	A	266	ALA	0	0.036	0.012	26.411	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	267	ALA	0	0.025	-0.001	23.940	0.014	0.014	0.000	0.000	0.000	0.000
271	A	268	GLU	-1	-0.871	-0.934	26.063	-0.147	-0.147	0.000	0.000	0.000	0.000
272	A	269	GLU	-1	-0.896	-0.964	28.110	-0.128	-0.128	0.000	0.000	0.000	0.000
273	A	270	PHE	0	0.034	-0.006	29.061	0.007	0.007	0.000	0.000	0.000	0.000
274	A	271	THR	0	0.013	-0.008	28.380	0.015	0.015	0.000	0.000	0.000	0.000
275	A	272	GLN	0	0.046	0.026	30.769	0.012	0.012	0.000	0.000	0.000	0.000
276	A	273	ALA	0	-0.023	-0.007	33.856	0.007	0.007	0.000	0.000	0.000	0.000
277	A	274	MET	0	-0.065	0.003	29.875	0.006	0.006	0.000	0.000	0.000	0.000
278	A	275	ASN	0	-0.036	-0.001	32.124	0.009	0.009	0.000	0.000	0.000	0.000
279	A	276	GLY	0	-0.007	-0.005	35.257	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	277	VAL	0	0.022	0.006	38.117	0.001	0.001	0.000	0.000	0.000	0.000
281	A	278	ARG	1	0.902	0.935	34.915	0.106	0.106	0.000	0.000	0.000	0.000
282	A	279	GLU	-1	-0.938	-0.952	39.384	-0.068	-0.068	0.000	0.000	0.000	0.000
283	A	280	PHE	0	-0.042	-0.020	34.868	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	281	ASN	0	0.050	0.011	38.417	0.003	0.003	0.000	0.000	0.000	0.000
285	A	282	ARG	1	0.782	0.886	33.204	0.131	0.131	0.000	0.000	0.000	0.000
286	A	283	LEU	0	0.047	0.011	34.923	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	284	GLN	0	0.010	0.028	38.415	0.007	0.007	0.000	0.000	0.000	0.000
288	A	285	GLY	0	-0.023	-0.002	41.307	0.004	0.004	0.000	0.000	0.000	0.000
289	A	286	ILE	0	-0.063	-0.030	36.651	0.003	0.003	0.000	0.000	0.000	0.000
290	A	287	ASP	-1	-0.840	-0.934	40.480	-0.052	-0.052	0.000	0.000	0.000	0.000
291	A	288	LEU	0	0.009	-0.013	34.918	0.001	0.001	0.000	0.000	0.000	0.000
292	A	289	LYS	1	0.927	0.967	37.664	0.051	0.051	0.000	0.000	0.000	0.000
293	A	290	SER	0	-0.029	0.003	40.108	0.003	0.003	0.000	0.000	0.000	0.000
294	A	291	TYR	0	-0.047	-0.032	35.374	0.002	0.002	0.000	0.000	0.000	0.000
295	A	292	GLN	0	-0.031	-0.024	36.172	0.003	0.003	0.000	0.000	0.000	0.000
296	A	293	CYS	0	-0.038	-0.005	30.546	0.003	0.003	0.000	0.000	0.000	0.000
297	A	294	GLU	-1	-0.886	-0.943	31.239	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	295	THR	0	-0.047	-0.031	25.965	0.011	0.011	0.000	0.000	0.000	0.000
299	A	296	ILE	0	-0.015	-0.004	23.197	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	297	PHE	0	-0.003	-0.022	18.783	0.017	0.017	0.000	0.000	0.000	0.000
301	A	298	VAL	0	-0.015	-0.022	17.173	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	299	ASP	-1	-0.862	-0.945	14.413	-0.374	-0.374	0.000	0.000	0.000	0.000
303	A	300	PRO	0	-0.013	0.025	13.215	-0.038	-0.038	0.000	0.000	0.000	0.000
304	A	301	PRO	0	0.025	-0.001	12.375	-0.084	-0.084	0.000	0.000	0.000	0.000
305	A	302	ARG	1	0.998	0.983	6.937	2.729	2.729	0.000	0.000	0.000	0.000
306	A	303	SER	0	-0.013	-0.003	8.748	-0.065	-0.065	0.000	0.000	0.000	0.000
307	A	304	GLY	0	0.026	0.025	11.083	0.085	0.085	0.000	0.000	0.000	0.000
308	A	305	LEU	0	-0.044	-0.015	12.668	0.013	0.013	0.000	0.000	0.000	0.000
309	A	306	ASP	-1	-0.805	-0.883	16.145	-0.259	-0.259	0.000	0.000	0.000	0.000
310	A	307	SER	0	0.054	-0.005	18.294	0.020	0.020	0.000	0.000	0.000	0.000
311	A	308	GLU	-1	-0.995	-0.994	20.760	-0.117	-0.117	0.000	0.000	0.000	0.000
312	A	309	THR	0	0.000	-0.023	19.995	0.023	0.023	0.000	0.000	0.000	0.000
313	A	310	GLU	-1	-0.899	-0.950	17.618	-0.105	-0.105	0.000	0.000	0.000	0.000
314	A	311	LYS	1	0.964	0.972	20.897	0.126	0.126	0.000	0.000	0.000	0.000
315	A	312	MET	0	-0.044	-0.001	24.429	0.010	0.010	0.000	0.000	0.000	0.000
316	A	313	VAL	0	0.039	0.001	20.698	0.010	0.010	0.000	0.000	0.000	0.000
317	A	314	GLN	0	-0.024	-0.017	23.231	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	315	ALA	0	-0.037	0.000	25.343	0.012	0.012	0.000	0.000	0.000	0.000
319	A	316	TYR	0	-0.030	-0.018	26.426	0.005	0.005	0.000	0.000	0.000	0.000
320	A	317	PRO	0	0.034	0.020	27.386	0.008	0.008	0.000	0.000	0.000	0.000
321	A	318	ARG	1	0.948	0.979	25.949	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	319	ILE	0	0.028	0.032	20.402	-0.018	-0.018	0.000	0.000	0.000	0.000
323	A	320	LEU	0	-0.031	-0.014	20.148	0.024	0.024	0.000	0.000	0.000	0.000
324	A	321	TYR	0	-0.013	-0.028	13.092	-0.052	-0.052	0.000	0.000	0.000	0.000
325	A	322	ILE	0	-0.001	-0.002	13.728	0.058	0.058	0.000	0.000	0.000	0.000
326	A	323	SER	0	0.032	0.023	9.593	-0.138	-0.138	0.000	0.000	0.000	0.000
327	A	324	CYS	0	-0.045	-0.024	8.235	0.014	0.014	0.000	0.000	0.000	0.000
328	A	325	ASN	0	-0.038	-0.049	4.549	-1.126	-1.070	-0.001	-0.007	-0.048	0.000
329	A	326	PRO	0	0.047	0.025	4.608	0.067	0.126	-0.001	-0.002	-0.056	0.000
330	A	327	GLU	-1	-0.927	-0.952	4.884	0.391	0.391	0.000	0.000	0.000	0.000
331	A	328	THR	0	-0.026	-0.025	6.852	0.115	0.115	0.000	0.000	0.000	0.000
332	A	329	LEU	0	-0.018	0.015	9.236	0.070	0.070	0.000	0.000	0.000	0.000
333	A	330	CYS	0	0.008	-0.011	9.956	0.069	0.069	0.000	0.000	0.000	0.000
334	A	331	LYS	1	1.000	1.014	11.318	0.195	0.195	0.000	0.000	0.000	0.000
335	A	332	ASN	0	-0.049	-0.019	13.245	-0.033	-0.033	0.000	0.000	0.000	0.000
336	A	333	LEU	0	0.028	0.009	14.395	0.003	0.003	0.000	0.000	0.000	0.000
337	A	334	GLU	-1	-0.929	-0.929	14.877	0.138	0.138	0.000	0.000	0.000	0.000
338	A	335	THR	0	-0.041	-0.012	17.980	0.012	0.012	0.000	0.000	0.000	0.000
339	A	336	LEU	0	-0.043	-0.030	17.911	0.009	0.009	0.000	0.000	0.000	0.000
340	A	337	SER	0	-0.018	-0.023	19.443	0.006	0.006	0.000	0.000	0.000	0.000
341	A	338	GLN	0	-0.056	-0.026	21.387	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	339	THR	0	-0.026	-0.061	24.301	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	340	HIS	0	-0.046	0.029	22.788	0.004	0.004	0.000	0.000	0.000	0.000
344	A	341	LYS	1	0.950	0.978	22.808	-0.165	-0.165	0.000	0.000	0.000	0.000
345	A	342	VAL	0	0.000	-0.016	18.531	-0.015	-0.015	0.000	0.000	0.000	0.000
346	A	343	GLU	-1	-0.889	-0.919	21.432	0.103	0.103	0.000	0.000	0.000	0.000
347	A	344	ARG	1	0.788	0.885	21.364	-0.102	-0.102	0.000	0.000	0.000	0.000
348	A	345	LEU	0	0.033	0.014	14.431	-0.010	-0.010	0.000	0.000	0.000	0.000
349	A	346	ALA	0	0.011	0.032	15.979	0.016	0.016	0.000	0.000	0.000	0.000
350	A	347	LEU	0	-0.003	0.000	9.375	0.025	0.025	0.000	0.000	0.000	0.000
351	A	348	PHE	0	0.057	0.002	11.557	-0.075	-0.075	0.000	0.000	0.000	0.000
352	A	349	ASP	-1	-0.748	-0.845	10.138	0.503	0.503	0.000	0.000	0.000	0.000
353	A	350	GLN	0	0.002	-0.027	10.178	-0.024	-0.024	0.000	0.000	0.000	0.000
354	A	351	PHE	0	-0.052	-0.028	6.742	-0.222	-0.222	0.000	0.000	0.000	0.000
355	A	352	PRO	0	0.030	0.009	8.430	0.121	0.121	0.000	0.000	0.000	0.000
356	A	353	TYR	0	-0.014	-0.040	10.725	-0.150	-0.150	0.000	0.000	0.000	0.000
357	A	354	THR	0	-0.052	0.001	6.122	-0.409	-0.409	0.000	0.000	0.000	0.000
358	A	355	HIS	0	0.025	0.012	2.079	-8.734	-14.368	17.607	-6.736	-5.237	0.009
359	A	356	HIS	0	-0.052	-0.021	2.509	2.390	3.807	0.622	-0.727	-1.314	-0.002
360	A	357	MET	0	0.006	-0.005	3.431	1.041	1.167	0.007	0.083	-0.215	0.000
361	A	358	GLN	0	0.006	0.020	6.010	-0.626	-0.626	0.000	0.000	0.000	0.000
362	A	359	CYS	0	-0.035	-0.028	9.022	0.247	0.247	0.000	0.000	0.000	0.000
363	A	360	GLY	0	0.054	0.019	11.554	-0.135	-0.135	0.000	0.000	0.000	0.000
364	A	361	VAL	0	0.025	0.022	14.856	0.071	0.071	0.000	0.000	0.000	0.000
365	A	362	LEU	0	-0.012	0.003	17.325	-0.044	-0.044	0.000	0.000	0.000	0.000
366	A	363	LEU	0	-0.017	0.001	18.262	0.027	0.027	0.000	0.000	0.000	0.000
367	A	364	THR	0	0.006	-0.020	22.284	-0.025	-0.025	0.000	0.000	0.000	0.000
368	A	365	ALA	0	-0.036	-0.006	26.047	0.011	0.011	0.000	0.000	0.000	0.000
369	A	366	LYS	1	0.843	0.927	25.666	-0.086	-0.086	0.000	0.000	0.000	0.000

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