FMO DATABASE

FMODB ID: 1494Z

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6253258.691849
FMO2-HF: Nuclear repulsion	6103393.082238
FMO2-HF: Total energy	-149865.609611
FMO2-MP2: Total energy	-150297.555435

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.
-9.911	-12.724	16.186	-6.995	-6.376	0.014

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 : 0.108 / q_NPA : 0.072

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	0.003	0.025	3.887	-0.026	1.873	-0.008	-1.056	-0.835	0.002
4	A	1	MET	0	0.007	0.025	5.753	-0.252	-0.252	0.000	0.000	0.000	0.000
5	A	2	THR	0	0.012	-0.008	9.246	0.041	0.041	0.000	0.000	0.000	0.000
6	A	3	PRO	0	-0.013	0.001	11.838	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	4	GLU	-1	-0.773	-0.870	14.902	-0.157	-0.157	0.000	0.000	0.000	0.000
8	A	5	HIS	0	-0.007	-0.006	18.513	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	6	LEU	0	-0.010	-0.009	15.108	0.002	0.002	0.000	0.000	0.000	0.000
10	A	7	PRO	0	0.024	0.029	14.172	0.007	0.007	0.000	0.000	0.000	0.000
11	A	8	THR	0	-0.022	-0.017	16.908	0.044	0.044	0.000	0.000	0.000	0.000
12	A	9	GLU	-1	-0.850	-0.938	18.943	0.163	0.163	0.000	0.000	0.000	0.000
13	A	10	GLN	0	-0.069	-0.042	15.817	0.071	0.071	0.000	0.000	0.000	0.000
14	A	11	TYR	0	-0.052	-0.037	13.406	0.079	0.079	0.000	0.000	0.000	0.000
15	A	12	GLU	-1	-0.798	-0.905	14.644	0.302	0.302	0.000	0.000	0.000	0.000
16	A	13	ALA	0	-0.017	0.004	15.853	0.047	0.047	0.000	0.000	0.000	0.000
17	A	14	GLN	0	-0.015	-0.023	9.719	-0.098	-0.098	0.000	0.000	0.000	0.000
18	A	15	LEU	0	-0.003	0.003	10.853	0.209	0.209	0.000	0.000	0.000	0.000
19	A	16	ALA	0	0.025	0.005	12.634	0.080	0.080	0.000	0.000	0.000	0.000
20	A	17	GLU	-1	-0.811	-0.879	8.020	2.272	2.272	0.000	0.000	0.000	0.000
21	A	18	LYS	1	0.788	0.879	6.941	-0.189	-0.189	0.000	0.000	0.000	0.000
22	A	19	VAL	0	0.016	0.009	9.547	0.055	0.055	0.000	0.000	0.000	0.000
23	A	20	VAL	0	0.006	0.005	12.883	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	21	ARG	1	0.808	0.893	4.728	-4.855	-4.799	-0.001	-0.008	-0.047	0.000
25	A	22	LEU	0	0.021	0.005	9.983	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	23	GLN	0	0.030	-0.004	10.990	-0.169	-0.169	0.000	0.000	0.000	0.000
27	A	24	SER	0	-0.050	-0.036	12.215	-0.122	-0.122	0.000	0.000	0.000	0.000
28	A	25	MET	0	-0.062	-0.035	5.510	-0.075	-0.075	0.000	0.000	0.000	0.000
29	A	26	MET	0	0.022	0.010	11.717	-0.166	-0.166	0.000	0.000	0.000	0.000
30	A	27	ALA	0	0.028	0.030	14.553	-0.089	-0.089	0.000	0.000	0.000	0.000
31	A	28	PRO	0	-0.066	-0.029	15.609	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	29	PHE	0	-0.012	-0.011	14.133	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	30	SER	0	-0.067	-0.056	18.720	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	31	ASP	-1	-0.823	-0.897	19.364	0.251	0.251	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.069	-0.020	20.350	0.010	0.010	0.000	0.000	0.000	0.000
36	A	33	VAL	0	0.014	0.004	19.368	0.043	0.043	0.000	0.000	0.000	0.000
37	A	34	PRO	0	-0.044	-0.005	15.528	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	35	GLU	-1	-0.743	-0.846	18.003	0.095	0.095	0.000	0.000	0.000	0.000
39	A	36	VAL	0	-0.035	-0.029	15.062	0.037	0.037	0.000	0.000	0.000	0.000
40	A	37	PHE	0	0.012	0.018	15.787	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	38	ARG	1	0.881	0.916	15.001	-0.152	-0.152	0.000	0.000	0.000	0.000
42	A	39	SER	0	0.026	0.014	14.467	-0.065	-0.065	0.000	0.000	0.000	0.000
43	A	40	PRO	0	-0.008	0.004	16.498	0.036	0.036	0.000	0.000	0.000	0.000
44	A	41	VAL	0	0.039	0.013	17.341	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	42	SER	0	0.005	0.006	17.840	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	43	HIS	1	0.763	0.858	19.112	0.125	0.125	0.000	0.000	0.000	0.000
47	A	44	TYR	0	0.066	0.048	12.345	0.016	0.016	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.757	0.876	12.355	0.687	0.687	0.000	0.000	0.000	0.000
49	A	46	MET	0	0.002	-0.006	16.807	0.030	0.030	0.000	0.000	0.000	0.000
50	A	47	ARG	1	0.899	0.941	15.238	0.589	0.589	0.000	0.000	0.000	0.000
51	A	48	ALA	0	-0.027	0.005	17.091	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.826	-0.912	15.925	-0.605	-0.605	0.000	0.000	0.000	0.000
53	A	50	PHE	0	0.016	0.012	18.285	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	51	ARG	1	0.904	0.956	20.532	0.365	0.365	0.000	0.000	0.000	0.000
55	A	52	ILE	0	0.010	0.008	22.420	0.009	0.009	0.000	0.000	0.000	0.000
56	A	53	TRP	0	-0.091	-0.042	25.413	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	54	HIS	0	0.011	-0.010	27.197	0.019	0.019	0.000	0.000	0.000	0.000
58	A	55	ASP	-1	-0.800	-0.864	30.577	-0.128	-0.128	0.000	0.000	0.000	0.000
59	A	56	GLY	0	-0.006	-0.006	32.804	0.010	0.010	0.000	0.000	0.000	0.000
60	A	57	ASP	-1	-0.941	-0.957	36.237	-0.094	-0.094	0.000	0.000	0.000	0.000
61	A	58	ASP	-1	-0.781	-0.863	32.331	-0.121	-0.121	0.000	0.000	0.000	0.000
62	A	59	LEU	0	-0.046	-0.024	30.790	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	60	TYR	0	-0.054	-0.064	25.706	0.001	0.001	0.000	0.000	0.000	0.000
64	A	61	HIS	0	0.068	0.050	22.940	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	62	ILE	0	-0.043	-0.017	21.040	0.018	0.018	0.000	0.000	0.000	0.000
66	A	63	ILE	0	-0.002	0.007	15.404	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	64	PHE	0	-0.036	-0.035	15.347	0.050	0.050	0.000	0.000	0.000	0.000
68	A	65	ASP	-1	-0.727	-0.837	13.268	-0.314	-0.314	0.000	0.000	0.000	0.000
69	A	66	GLN	0	-0.071	-0.046	7.354	0.230	0.230	0.000	0.000	0.000	0.000
70	A	67	GLN	0	-0.080	-0.035	11.253	0.043	0.043	0.000	0.000	0.000	0.000
71	A	68	THR	0	-0.026	-0.050	12.557	0.017	0.017	0.000	0.000	0.000	0.000
72	A	69	LYS	1	0.915	0.961	13.202	0.641	0.641	0.000	0.000	0.000	0.000
73	A	70	SER	0	-0.010	-0.001	16.775	0.008	0.008	0.000	0.000	0.000	0.000
74	A	71	ARG	1	0.934	0.964	18.338	0.199	0.199	0.000	0.000	0.000	0.000
75	A	72	ILE	0	-0.006	0.004	16.461	0.029	0.029	0.000	0.000	0.000	0.000
76	A	73	ARG	1	0.770	0.843	20.558	0.101	0.101	0.000	0.000	0.000	0.000
77	A	74	VAL	0	-0.028	-0.002	19.441	0.001	0.001	0.000	0.000	0.000	0.000
78	A	75	ASP	-1	-0.810	-0.871	22.819	-0.133	-0.133	0.000	0.000	0.000	0.000
79	A	76	SER	0	-0.083	-0.052	23.798	0.008	0.008	0.000	0.000	0.000	0.000
80	A	77	PHE	0	0.040	-0.014	14.880	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	78	PRO	0	0.043	0.025	19.777	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	79	ALA	0	0.032	0.032	15.057	0.019	0.019	0.000	0.000	0.000	0.000
83	A	80	ALA	0	-0.004	0.009	17.072	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	81	SER	0	0.050	0.027	19.148	0.039	0.039	0.000	0.000	0.000	0.000
85	A	82	GLU	-1	-0.786	-0.895	22.335	-0.106	-0.106	0.000	0.000	0.000	0.000
86	A	83	LEU	0	-0.021	0.015	25.694	0.003	0.003	0.000	0.000	0.000	0.000
87	A	84	ILE	0	0.015	0.003	21.028	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	85	ASN	0	-0.027	-0.022	22.032	0.003	0.003	0.000	0.000	0.000	0.000
89	A	86	GLN	0	0.020	0.008	25.567	0.008	0.008	0.000	0.000	0.000	0.000
90	A	87	LEU	0	0.020	0.006	27.148	0.004	0.004	0.000	0.000	0.000	0.000
91	A	88	MET	0	-0.037	-0.011	22.529	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	89	THR	0	-0.013	-0.008	27.293	0.007	0.007	0.000	0.000	0.000	0.000
93	A	90	ALA	0	0.001	-0.004	30.375	0.006	0.006	0.000	0.000	0.000	0.000
94	A	91	MET	0	-0.022	-0.005	28.975	0.007	0.007	0.000	0.000	0.000	0.000
95	A	92	ILE	0	0.005	0.001	27.846	0.003	0.003	0.000	0.000	0.000	0.000
96	A	93	ALA	0	-0.044	-0.023	31.984	0.007	0.007	0.000	0.000	0.000	0.000
97	A	94	GLY	0	0.005	0.007	34.925	0.006	0.006	0.000	0.000	0.000	0.000
98	A	95	VAL	0	-0.025	-0.012	33.069	0.000	0.000	0.000	0.000	0.000	0.000
99	A	96	ARG	1	0.852	0.902	32.364	0.113	0.113	0.000	0.000	0.000	0.000
100	A	97	ASN	0	-0.011	-0.004	36.472	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	98	ASN	0	0.034	0.010	38.769	0.003	0.003	0.000	0.000	0.000	0.000
102	A	99	PRO	0	0.025	-0.003	38.865	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	100	VAL	0	0.037	0.030	39.010	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	101	LEU	0	-0.006	0.021	35.735	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	102	ARG	1	0.889	0.942	33.609	0.120	0.120	0.000	0.000	0.000	0.000
106	A	103	HIS	0	0.000	-0.004	34.422	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	104	LYS	1	0.875	0.915	32.968	0.155	0.155	0.000	0.000	0.000	0.000
108	A	105	LEU	0	0.049	0.054	28.902	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	106	PHE	0	-0.056	-0.038	24.425	0.001	0.001	0.000	0.000	0.000	0.000
110	A	107	GLN	0	-0.051	-0.055	20.889	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	108	ILE	0	0.009	0.018	24.224	0.019	0.019	0.000	0.000	0.000	0.000
112	A	109	ASP	-1	-0.828	-0.900	21.972	-0.406	-0.406	0.000	0.000	0.000	0.000
113	A	110	TYR	0	-0.011	-0.029	21.918	0.040	0.040	0.000	0.000	0.000	0.000
114	A	111	LEU	0	0.001	-0.007	21.453	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	112	THR	0	-0.025	-0.029	22.648	0.031	0.031	0.000	0.000	0.000	0.000
116	A	113	THR	0	-0.026	-0.024	23.302	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	114	LEU	0	0.027	-0.012	23.156	0.010	0.010	0.000	0.000	0.000	0.000
118	A	115	SER	0	-0.079	-0.038	25.928	0.010	0.010	0.000	0.000	0.000	0.000
119	A	116	ASN	0	-0.034	-0.015	28.206	0.006	0.006	0.000	0.000	0.000	0.000
120	A	117	GLN	0	0.002	-0.001	28.602	0.001	0.001	0.000	0.000	0.000	0.000
121	A	118	ALA	0	0.020	-0.007	27.243	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	119	VAL	0	-0.013	-0.004	26.798	0.013	0.013	0.000	0.000	0.000	0.000
123	A	120	VAL	0	-0.005	-0.002	26.190	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	121	SER	0	-0.027	-0.041	25.906	0.023	0.023	0.000	0.000	0.000	0.000
125	A	122	LEU	0	0.016	0.019	26.818	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	123	LEU	0	-0.025	-0.007	24.100	0.012	0.012	0.000	0.000	0.000	0.000
127	A	124	TYR	0	0.022	-0.010	28.512	0.004	0.004	0.000	0.000	0.000	0.000
128	A	125	HIS	0	-0.058	-0.022	26.992	0.009	0.009	0.000	0.000	0.000	0.000
129	A	126	LYS	1	0.807	0.894	32.038	0.156	0.156	0.000	0.000	0.000	0.000
130	A	127	LYS	1	0.854	0.932	35.083	0.152	0.152	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.014	-0.003	33.738	0.000	0.000	0.000	0.000	0.000	0.000
132	A	129	ASP	-1	-0.852	-0.921	38.355	-0.115	-0.115	0.000	0.000	0.000	0.000
133	A	130	ASP	-1	-0.845	-0.945	41.383	-0.105	-0.105	0.000	0.000	0.000	0.000
134	A	131	GLU	-1	-0.943	-0.956	43.793	-0.091	-0.091	0.000	0.000	0.000	0.000
135	A	132	TRP	0	-0.031	-0.034	34.086	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	133	ARG	1	0.846	0.910	39.371	0.115	0.115	0.000	0.000	0.000	0.000
137	A	134	GLN	0	0.002	0.001	40.866	0.001	0.001	0.000	0.000	0.000	0.000
138	A	135	GLU	-1	-0.824	-0.898	40.685	-0.092	-0.092	0.000	0.000	0.000	0.000
139	A	136	ALA	0	-0.027	-0.011	36.700	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	137	GLU	-1	-0.825	-0.902	37.981	-0.108	-0.108	0.000	0.000	0.000	0.000
141	A	138	ALA	0	0.022	0.017	40.526	0.003	0.003	0.000	0.000	0.000	0.000
142	A	139	LEU	0	-0.031	-0.012	34.066	0.002	0.002	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.734	0.834	36.482	0.106	0.106	0.000	0.000	0.000	0.000
144	A	141	ASP	-1	-0.815	-0.898	37.433	-0.095	-0.095	0.000	0.000	0.000	0.000
145	A	142	ALA	0	-0.023	-0.003	39.462	0.005	0.005	0.000	0.000	0.000	0.000
146	A	143	LEU	0	0.002	-0.014	33.030	0.002	0.002	0.000	0.000	0.000	0.000
147	A	144	ARG	1	0.765	0.873	35.965	0.118	0.118	0.000	0.000	0.000	0.000
148	A	145	ALA	0	-0.011	0.006	38.441	0.005	0.005	0.000	0.000	0.000	0.000
149	A	146	GLN	0	-0.068	-0.032	35.529	0.001	0.001	0.000	0.000	0.000	0.000
150	A	147	ASN	0	-0.046	-0.028	37.142	0.004	0.004	0.000	0.000	0.000	0.000
151	A	148	LEU	0	-0.018	0.011	31.792	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	149	ASN	0	0.018	0.008	32.849	0.006	0.006	0.000	0.000	0.000	0.000
153	A	150	VAL	0	-0.032	-0.012	30.371	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	151	HIS	0	0.049	0.022	31.369	0.010	0.010	0.000	0.000	0.000	0.000
155	A	152	LEU	0	0.049	0.012	30.917	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	153	ILE	0	-0.027	-0.014	28.578	0.005	0.005	0.000	0.000	0.000	0.000
157	A	154	GLY	0	0.040	0.034	30.645	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	155	ARG	1	0.787	0.849	27.048	0.268	0.268	0.000	0.000	0.000	0.000
159	A	156	ALA	0	0.084	0.034	31.048	0.000	0.000	0.000	0.000	0.000	0.000
160	A	157	THR	0	-0.007	-0.017	31.350	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	158	LYS	1	0.926	0.954	32.059	0.210	0.210	0.000	0.000	0.000	0.000
162	A	159	THR	0	-0.021	-0.006	32.710	0.016	0.016	0.000	0.000	0.000	0.000
163	A	160	LYS	1	0.813	0.879	30.148	0.180	0.180	0.000	0.000	0.000	0.000
164	A	161	ILE	0	0.013	0.014	33.113	0.006	0.006	0.000	0.000	0.000	0.000
165	A	162	GLU	-1	-0.800	-0.896	32.971	-0.174	-0.174	0.000	0.000	0.000	0.000
166	A	163	LEU	0	-0.065	-0.007	34.500	0.007	0.007	0.000	0.000	0.000	0.000
167	A	164	ASP	-1	-0.770	-0.859	36.304	-0.110	-0.110	0.000	0.000	0.000	0.000
168	A	165	GLN	0	-0.036	-0.019	33.031	0.010	0.010	0.000	0.000	0.000	0.000
169	A	166	ASP	-1	-0.787	-0.887	29.604	-0.202	-0.202	0.000	0.000	0.000	0.000
170	A	167	TYR	0	-0.047	-0.028	28.703	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	168	ILE	0	-0.022	0.011	25.929	0.012	0.012	0.000	0.000	0.000	0.000
172	A	169	ASP	-1	-0.714	-0.809	28.418	-0.152	-0.152	0.000	0.000	0.000	0.000
173	A	170	GLU	-1	-0.757	-0.865	23.882	-0.165	-0.165	0.000	0.000	0.000	0.000
174	A	171	ARG	1	0.808	0.902	27.460	0.121	0.121	0.000	0.000	0.000	0.000
175	A	172	LEU	0	-0.022	0.008	23.144	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	173	PRO	0	0.009	0.010	26.967	0.004	0.004	0.000	0.000	0.000	0.000
177	A	174	VAL	0	0.030	0.008	25.085	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	175	ALA	0	0.024	0.001	27.559	0.002	0.002	0.000	0.000	0.000	0.000
179	A	176	GLY	0	-0.025	-0.005	29.487	0.001	0.001	0.000	0.000	0.000	0.000
180	A	177	LYS	1	0.820	0.908	31.866	0.075	0.075	0.000	0.000	0.000	0.000
181	A	178	GLU	-1	-0.814	-0.921	30.840	-0.090	-0.090	0.000	0.000	0.000	0.000
182	A	179	MET	0	-0.034	0.014	27.900	0.008	0.008	0.000	0.000	0.000	0.000
183	A	180	ILE	0	0.015	0.014	29.051	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	181	TYR	0	-0.009	-0.017	25.550	0.000	0.000	0.000	0.000	0.000	0.000
185	A	182	ARG	1	0.821	0.887	27.014	0.132	0.132	0.000	0.000	0.000	0.000
186	A	183	GLN	0	0.008	0.015	21.926	-0.040	-0.040	0.000	0.000	0.000	0.000
187	A	184	VAL	0	0.025	0.000	25.017	0.016	0.016	0.000	0.000	0.000	0.000
188	A	185	GLU	-1	-0.683	-0.763	24.423	-0.315	-0.315	0.000	0.000	0.000	0.000
189	A	186	ASN	0	-0.080	-0.071	21.836	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	187	SER	0	-0.038	0.005	21.866	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	188	PHE	0	-0.030	-0.015	14.139	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	189	THR	0	0.006	-0.009	18.379	0.028	0.028	0.000	0.000	0.000	0.000
193	A	190	GLN	0	0.065	0.034	14.004	-0.136	-0.136	0.000	0.000	0.000	0.000
194	A	191	PRO	0	-0.047	-0.013	12.412	0.043	0.043	0.000	0.000	0.000	0.000
195	A	192	ASN	0	0.019	0.018	13.599	0.072	0.072	0.000	0.000	0.000	0.000
196	A	193	ALA	0	0.065	0.032	16.046	0.023	0.023	0.000	0.000	0.000	0.000
197	A	194	ALA	0	0.036	0.015	18.746	0.021	0.021	0.000	0.000	0.000	0.000
198	A	195	MET	0	-0.037	0.011	13.600	0.042	0.042	0.000	0.000	0.000	0.000
199	A	196	ASN	0	0.000	-0.012	16.930	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	197	ILE	0	0.025	0.022	18.589	0.012	0.012	0.000	0.000	0.000	0.000
201	A	198	GLN	0	0.009	-0.011	18.441	0.039	0.039	0.000	0.000	0.000	0.000
202	A	199	MET	0	-0.029	-0.001	14.927	0.004	0.004	0.000	0.000	0.000	0.000
203	A	200	LEU	0	-0.026	-0.008	18.658	0.012	0.012	0.000	0.000	0.000	0.000
204	A	201	GLU	-1	-0.855	-0.926	22.156	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	202	TRP	0	-0.053	-0.026	18.691	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	203	ALA	0	0.027	0.010	21.091	0.010	0.010	0.000	0.000	0.000	0.000
207	A	204	LEU	0	-0.008	0.011	22.721	0.006	0.006	0.000	0.000	0.000	0.000
208	A	205	ASP	-1	-0.830	-0.899	25.028	0.044	0.044	0.000	0.000	0.000	0.000
209	A	206	VAL	0	0.008	-0.001	22.044	0.008	0.008	0.000	0.000	0.000	0.000
210	A	207	THR	0	-0.046	-0.022	25.492	0.001	0.001	0.000	0.000	0.000	0.000
211	A	208	LYS	1	0.822	0.898	28.085	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	209	GLY	0	-0.034	-0.010	31.166	0.005	0.005	0.000	0.000	0.000	0.000
213	A	210	SER	0	-0.013	-0.011	30.848	0.005	0.005	0.000	0.000	0.000	0.000
214	A	211	LYS	1	0.858	0.930	32.869	0.002	0.002	0.000	0.000	0.000	0.000
215	A	212	GLY	0	0.076	0.051	34.188	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	213	ASP	-1	-0.756	-0.867	33.840	-0.052	-0.052	0.000	0.000	0.000	0.000
217	A	214	LEU	0	-0.028	-0.011	26.167	0.002	0.002	0.000	0.000	0.000	0.000
218	A	215	LEU	0	-0.013	-0.013	26.742	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	216	GLU	-1	-0.783	-0.875	23.158	-0.176	-0.176	0.000	0.000	0.000	0.000
220	A	217	LEU	0	-0.036	-0.023	21.915	0.000	0.000	0.000	0.000	0.000	0.000
221	A	218	TYR	0	-0.038	-0.018	20.577	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	219	CYS	0	0.049	0.044	21.210	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	220	GLY	0	0.033	0.022	22.313	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	221	ASN	0	-0.074	-0.065	23.184	0.015	0.015	0.000	0.000	0.000	0.000
225	A	222	GLY	0	0.049	0.018	24.973	0.019	0.019	0.000	0.000	0.000	0.000
226	A	223	ASN	0	-0.040	-0.008	19.828	0.028	0.028	0.000	0.000	0.000	0.000
227	A	224	PHE	0	0.058	0.038	17.526	0.017	0.017	0.000	0.000	0.000	0.000
228	A	225	SER	0	0.036	-0.031	23.567	0.022	0.022	0.000	0.000	0.000	0.000
229	A	226	LEU	0	-0.044	-0.018	26.957	0.013	0.013	0.000	0.000	0.000	0.000
230	A	227	ALA	0	-0.018	-0.003	25.681	0.011	0.011	0.000	0.000	0.000	0.000
231	A	228	LEU	0	0.011	-0.015	24.051	0.013	0.013	0.000	0.000	0.000	0.000
232	A	229	ALA	0	-0.006	0.002	28.279	0.009	0.009	0.000	0.000	0.000	0.000
233	A	230	ARG	1	0.796	0.896	29.792	0.059	0.059	0.000	0.000	0.000	0.000
234	A	231	ASN	0	-0.048	-0.024	29.074	0.007	0.007	0.000	0.000	0.000	0.000
235	A	232	PHE	0	-0.026	-0.014	28.553	0.004	0.004	0.000	0.000	0.000	0.000
236	A	233	ASP	-1	-0.906	-0.938	33.876	-0.043	-0.043	0.000	0.000	0.000	0.000
237	A	234	ARG	1	0.814	0.894	35.754	0.049	0.049	0.000	0.000	0.000	0.000
238	A	235	VAL	0	-0.010	-0.008	29.461	0.000	0.000	0.000	0.000	0.000	0.000
239	A	236	LEU	0	-0.020	-0.004	30.895	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	237	ALA	0	0.037	0.025	27.234	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	238	THR	0	-0.028	-0.019	26.361	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	239	GLU	-1	-0.753	-0.876	23.638	-0.296	-0.296	0.000	0.000	0.000	0.000
243	A	240	ILE	0	-0.042	-0.032	23.944	0.019	0.019	0.000	0.000	0.000	0.000
244	A	241	ALA	0	0.001	0.002	24.248	0.009	0.009	0.000	0.000	0.000	0.000
245	A	242	LYS	1	0.888	0.926	26.390	0.201	0.201	0.000	0.000	0.000	0.000
246	A	243	PRO	0	0.051	0.033	26.545	0.014	0.014	0.000	0.000	0.000	0.000
247	A	244	SER	0	0.031	0.020	23.786	0.006	0.006	0.000	0.000	0.000	0.000
248	A	245	VAL	0	0.014	0.010	26.700	0.013	0.013	0.000	0.000	0.000	0.000
249	A	246	ALA	0	-0.022	-0.008	29.781	0.013	0.013	0.000	0.000	0.000	0.000
250	A	247	ALA	0	-0.004	-0.003	27.704	0.011	0.011	0.000	0.000	0.000	0.000
251	A	248	ALA	0	0.031	0.020	28.010	0.009	0.009	0.000	0.000	0.000	0.000
252	A	249	GLN	0	0.005	-0.007	29.684	0.014	0.014	0.000	0.000	0.000	0.000
253	A	250	TYR	0	-0.050	-0.032	31.848	0.012	0.012	0.000	0.000	0.000	0.000
254	A	251	ASN	0	0.011	0.001	27.832	0.014	0.014	0.000	0.000	0.000	0.000
255	A	252	ILE	0	0.018	0.025	31.708	0.005	0.005	0.000	0.000	0.000	0.000
256	A	253	ALA	0	0.002	0.005	33.887	0.007	0.007	0.000	0.000	0.000	0.000
257	A	254	ALA	0	-0.023	-0.012	33.539	0.006	0.006	0.000	0.000	0.000	0.000
258	A	255	ASN	0	-0.082	-0.075	30.604	0.010	0.010	0.000	0.000	0.000	0.000
259	A	256	HIS	0	-0.050	-0.015	34.631	0.007	0.007	0.000	0.000	0.000	0.000
260	A	257	ILE	0	-0.008	0.005	32.406	0.004	0.004	0.000	0.000	0.000	0.000
261	A	258	ASP	-1	-0.880	-0.944	36.581	-0.063	-0.063	0.000	0.000	0.000	0.000
262	A	259	ASN	0	-0.081	-0.037	35.165	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	260	VAL	0	0.018	0.005	31.107	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	261	GLN	0	-0.024	-0.011	33.552	0.003	0.003	0.000	0.000	0.000	0.000
265	A	262	ILE	0	-0.006	-0.003	29.375	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	263	ILE	0	0.019	0.015	30.924	0.006	0.006	0.000	0.000	0.000	0.000
267	A	264	ARG	1	0.882	0.932	30.317	0.118	0.118	0.000	0.000	0.000	0.000
268	A	265	MET	0	-0.054	-0.026	30.070	0.005	0.005	0.000	0.000	0.000	0.000
269	A	266	ALA	0	0.049	0.031	26.729	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	267	ALA	0	0.053	0.017	24.584	0.016	0.016	0.000	0.000	0.000	0.000
271	A	268	GLU	-1	-0.898	-0.939	26.578	-0.133	-0.133	0.000	0.000	0.000	0.000
272	A	269	GLU	-1	-0.717	-0.869	28.451	-0.127	-0.127	0.000	0.000	0.000	0.000
273	A	270	PHE	0	0.015	0.007	29.203	0.009	0.009	0.000	0.000	0.000	0.000
274	A	271	THR	0	0.037	0.006	29.259	0.012	0.012	0.000	0.000	0.000	0.000
275	A	272	GLN	0	-0.012	0.004	31.213	0.013	0.013	0.000	0.000	0.000	0.000
276	A	273	ALA	0	-0.014	0.009	34.174	0.007	0.007	0.000	0.000	0.000	0.000
277	A	274	MET	0	-0.068	-0.009	29.649	0.006	0.006	0.000	0.000	0.000	0.000
278	A	275	ASN	0	-0.020	-0.026	32.223	0.009	0.009	0.000	0.000	0.000	0.000
279	A	276	GLY	0	0.019	0.024	35.543	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	277	VAL	0	-0.021	-0.023	38.363	0.001	0.001	0.000	0.000	0.000	0.000
281	A	278	ARG	1	0.849	0.911	34.236	0.110	0.110	0.000	0.000	0.000	0.000
282	A	279	GLU	-1	-0.905	-0.939	39.738	-0.070	-0.070	0.000	0.000	0.000	0.000
283	A	280	PHE	0	-0.014	-0.013	35.030	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	281	ASN	0	0.034	-0.003	38.412	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	282	ARG	1	0.749	0.856	32.765	0.133	0.133	0.000	0.000	0.000	0.000
286	A	283	LEU	0	0.006	-0.005	34.830	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	284	GLN	0	0.004	0.009	38.774	0.003	0.003	0.000	0.000	0.000	0.000
288	A	285	GLY	0	-0.017	0.006	41.680	0.004	0.004	0.000	0.000	0.000	0.000
289	A	286	ILE	0	-0.043	-0.019	37.038	0.002	0.002	0.000	0.000	0.000	0.000
290	A	287	ASP	-1	-0.794	-0.905	40.917	-0.056	-0.056	0.000	0.000	0.000	0.000
291	A	288	LEU	0	-0.014	-0.017	34.636	0.000	0.000	0.000	0.000	0.000	0.000
292	A	289	LYS	1	0.848	0.926	37.687	0.062	0.062	0.000	0.000	0.000	0.000
293	A	290	SER	0	-0.013	0.012	40.179	0.004	0.004	0.000	0.000	0.000	0.000
294	A	291	TYR	0	-0.026	-0.013	34.955	0.002	0.002	0.000	0.000	0.000	0.000
295	A	292	GLN	0	-0.027	-0.023	36.355	0.003	0.003	0.000	0.000	0.000	0.000
296	A	293	CYS	0	-0.047	0.003	30.727	0.002	0.002	0.000	0.000	0.000	0.000
297	A	294	GLU	-1	-0.875	-0.937	31.517	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	295	THR	0	-0.067	-0.036	26.187	0.009	0.009	0.000	0.000	0.000	0.000
299	A	296	ILE	0	-0.023	0.002	23.684	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	297	PHE	0	0.015	-0.003	19.370	0.013	0.013	0.000	0.000	0.000	0.000
301	A	298	VAL	0	-0.018	-0.016	17.671	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	299	ASP	-1	-0.795	-0.914	14.729	-0.400	-0.400	0.000	0.000	0.000	0.000
303	A	300	PRO	0	-0.017	0.025	13.203	-0.033	-0.033	0.000	0.000	0.000	0.000
304	A	301	PRO	0	0.032	-0.001	12.350	-0.099	-0.099	0.000	0.000	0.000	0.000
305	A	302	ARG	1	0.960	0.950	6.601	3.061	3.061	0.000	0.000	0.000	0.000
306	A	303	SER	0	-0.014	0.006	8.806	-0.096	-0.096	0.000	0.000	0.000	0.000
307	A	304	GLY	0	0.015	0.031	11.506	0.093	0.093	0.000	0.000	0.000	0.000
308	A	305	LEU	0	-0.045	-0.032	12.748	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	306	ASP	-1	-0.755	-0.840	16.449	-0.236	-0.236	0.000	0.000	0.000	0.000
310	A	307	SER	0	0.062	0.009	18.557	0.021	0.021	0.000	0.000	0.000	0.000
311	A	308	GLU	-1	-0.898	-0.929	21.280	-0.092	-0.092	0.000	0.000	0.000	0.000
312	A	309	THR	0	-0.035	-0.060	20.164	0.024	0.024	0.000	0.000	0.000	0.000
313	A	310	GLU	-1	-0.811	-0.869	18.101	-0.082	-0.082	0.000	0.000	0.000	0.000
314	A	311	LYS	1	0.851	0.902	21.032	0.120	0.120	0.000	0.000	0.000	0.000
315	A	312	MET	0	-0.048	-0.008	24.657	0.011	0.011	0.000	0.000	0.000	0.000
316	A	313	VAL	0	0.031	-0.002	20.881	0.010	0.010	0.000	0.000	0.000	0.000
317	A	314	GLN	0	-0.033	-0.029	23.676	0.004	0.004	0.000	0.000	0.000	0.000
318	A	315	ALA	0	-0.027	-0.001	25.801	0.011	0.011	0.000	0.000	0.000	0.000
319	A	316	TYR	0	0.005	-0.003	26.657	0.001	0.001	0.000	0.000	0.000	0.000
320	A	317	PRO	0	0.014	0.007	27.769	0.007	0.007	0.000	0.000	0.000	0.000
321	A	318	ARG	1	0.875	0.930	26.370	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	319	ILE	0	0.011	0.009	20.781	-0.016	-0.016	0.000	0.000	0.000	0.000
323	A	320	LEU	0	-0.037	-0.004	20.008	0.021	0.021	0.000	0.000	0.000	0.000
324	A	321	TYR	0	-0.024	-0.045	13.619	-0.050	-0.050	0.000	0.000	0.000	0.000
325	A	322	ILE	0	0.013	0.011	14.194	0.046	0.046	0.000	0.000	0.000	0.000
326	A	323	SER	0	0.047	0.012	10.082	-0.123	-0.123	0.000	0.000	0.000	0.000
327	A	324	CYS	0	-0.061	-0.019	8.909	0.003	0.003	0.000	0.000	0.000	0.000
328	A	325	ASN	0	-0.022	-0.030	4.965	-0.777	-0.754	-0.001	-0.002	-0.020	0.000
329	A	326	PRO	0	0.049	0.015	5.175	0.211	0.211	0.000	0.000	0.000	0.000
330	A	327	GLU	-1	-0.939	-0.947	5.506	0.301	0.301	0.000	0.000	0.000	0.000
331	A	328	THR	0	-0.018	-0.024	7.438	0.055	0.055	0.000	0.000	0.000	0.000
332	A	329	LEU	0	0.002	0.017	9.720	0.064	0.064	0.000	0.000	0.000	0.000
333	A	330	CYS	0	-0.021	-0.015	10.426	0.074	0.074	0.000	0.000	0.000	0.000
334	A	331	LYS	1	0.872	0.953	11.706	0.056	0.056	0.000	0.000	0.000	0.000
335	A	332	ASN	0	-0.032	-0.025	13.668	-0.039	-0.039	0.000	0.000	0.000	0.000
336	A	333	LEU	0	0.018	0.008	15.101	0.005	0.005	0.000	0.000	0.000	0.000
337	A	334	GLU	-1	-0.887	-0.924	15.816	0.102	0.102	0.000	0.000	0.000	0.000
338	A	335	THR	0	-0.072	-0.046	18.353	0.006	0.006	0.000	0.000	0.000	0.000
339	A	336	LEU	0	-0.010	-0.013	18.458	0.006	0.006	0.000	0.000	0.000	0.000
340	A	337	SER	0	-0.033	-0.015	20.036	0.006	0.006	0.000	0.000	0.000	0.000
341	A	338	GLN	0	-0.033	-0.020	21.838	0.001	0.001	0.000	0.000	0.000	0.000
342	A	339	THR	0	-0.001	-0.003	24.784	0.001	0.001	0.000	0.000	0.000	0.000
343	A	340	HIS	0	-0.008	0.017	23.436	0.005	0.005	0.000	0.000	0.000	0.000
344	A	341	LYS	1	0.836	0.919	22.508	-0.157	-0.157	0.000	0.000	0.000	0.000
345	A	342	VAL	0	0.012	-0.003	18.550	-0.016	-0.016	0.000	0.000	0.000	0.000
346	A	343	GLU	-1	-0.826	-0.868	21.488	0.064	0.064	0.000	0.000	0.000	0.000
347	A	344	ARG	1	0.777	0.837	21.772	-0.065	-0.065	0.000	0.000	0.000	0.000
348	A	345	LEU	0	0.012	0.005	14.456	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	346	ALA	0	0.003	0.021	16.221	0.016	0.016	0.000	0.000	0.000	0.000
350	A	347	LEU	0	-0.002	-0.001	9.548	0.013	0.013	0.000	0.000	0.000	0.000
351	A	348	PHE	0	0.062	0.006	11.789	-0.033	-0.033	0.000	0.000	0.000	0.000
352	A	349	ASP	-1	-0.742	-0.851	9.975	0.102	0.102	0.000	0.000	0.000	0.000
353	A	350	GLN	0	-0.030	-0.037	10.458	0.029	0.029	0.000	0.000	0.000	0.000
354	A	351	PHE	0	-0.064	-0.030	7.133	-0.200	-0.200	0.000	0.000	0.000	0.000
355	A	352	PRO	0	0.043	0.031	8.349	0.070	0.070	0.000	0.000	0.000	0.000
356	A	353	TYR	0	-0.029	-0.041	10.539	-0.129	-0.129	0.000	0.000	0.000	0.000
357	A	354	THR	0	-0.051	-0.013	6.099	-0.351	-0.351	0.000	0.000	0.000	0.000
358	A	355	HIS	0	0.048	-0.014	1.876	-11.754	-18.561	15.786	-5.106	-3.873	0.015
359	A	356	HIS	0	-0.033	0.001	2.652	0.799	2.690	0.401	-0.884	-1.408	-0.003
360	A	357	MET	0	0.007	0.013	3.430	1.280	1.405	0.009	0.061	-0.193	0.000
361	A	358	GLN	0	0.030	0.029	6.325	-0.564	-0.564	0.000	0.000	0.000	0.000
362	A	359	CYS	0	-0.048	-0.016	9.406	0.240	0.240	0.000	0.000	0.000	0.000
363	A	360	GLY	0	0.047	0.016	11.814	-0.120	-0.120	0.000	0.000	0.000	0.000
364	A	361	VAL	0	0.012	0.008	15.233	0.070	0.070	0.000	0.000	0.000	0.000
365	A	362	LEU	0	-0.017	0.009	17.602	-0.041	-0.041	0.000	0.000	0.000	0.000
366	A	363	LEU	0	-0.015	-0.008	19.389	0.029	0.029	0.000	0.000	0.000	0.000
367	A	364	THR	0	0.000	-0.038	22.684	-0.023	-0.023	0.000	0.000	0.000	0.000
368	A	365	ALA	0	-0.005	0.003	26.510	0.012	0.012	0.000	0.000	0.000	0.000
369	A	366	LYS	1	0.776	0.883	25.604	-0.075	-0.075	0.000	0.000	0.000	0.000

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