FMO DATABASE

FMODB ID: VQRG1

Calculation Name: 1YBF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YBF

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MVU1

Base Structure: X-ray

Registration Date: 2023-09-21

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3228322.497232
FMO2-HF: Nuclear repulsion	3131644.492606
FMO2-HF: Total energy	-96678.004625
FMO2-MP2: Total energy	-96960.052199

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-26.428	-44.879	54.411	-19.865	-16.096	-0.064

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.022

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	7	GLN	0	-0.037	-0.015	2.488	-3.332	-0.592	2.124	-1.773	-3.091	0.014
4	A	8	GLU	-1	-0.826	-0.907	1.231	-23.840	-46.295	52.238	-17.765	-12.019	-0.078
5	A	9	ILE	0	-0.020	-0.009	3.071	-0.236	0.894	0.050	-0.317	-0.863	0.000
6	A	10	VAL	0	-0.021	-0.016	5.388	-0.028	0.106	-0.001	-0.010	-0.123	0.000
7	A	11	GLU	-1	-0.873	-0.952	6.040	-0.921	-0.921	0.000	0.000	0.000	0.000
8	A	12	ASN	0	-0.091	-0.031	8.020	0.206	0.206	0.000	0.000	0.000	0.000
9	A	13	TRP	0	0.004	-0.031	8.442	0.220	0.220	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.055	0.040	11.419	0.062	0.062	0.000	0.000	0.000	0.000
11	A	15	PRO	0	-0.022	0.011	12.021	0.043	0.043	0.000	0.000	0.000	0.000
12	A	16	ARG	1	0.850	0.933	12.895	0.509	0.509	0.000	0.000	0.000	0.000
13	A	17	TYR	0	-0.046	-0.015	13.486	0.047	0.047	0.000	0.000	0.000	0.000
14	A	18	THR	0	0.032	0.023	17.231	0.026	0.026	0.000	0.000	0.000	0.000
15	A	19	GLN	0	-0.021	-0.027	18.422	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	20	ARG	0	0.040	0.058	18.913	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	21	GLN	0	0.009	0.001	15.377	-0.070	-0.070	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.010	-0.017	9.900	0.041	0.041	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.055	-0.039	14.510	0.047	0.047	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.864	-0.921	17.317	-0.172	-0.172	0.000	0.000	0.000	0.000
21	A	25	PHE	0	-0.054	-0.020	16.206	0.031	0.031	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.879	-0.916	19.509	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	27	PRO	0	-0.076	-0.055	19.541	0.027	0.027	0.000	0.000	0.000	0.000
24	A	28	TYR	0	-0.034	-0.021	20.624	0.032	0.032	0.000	0.000	0.000	0.000
25	A	29	ILE	0	0.059	0.026	18.689	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.040	0.019	22.123	0.012	0.012	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.013	0.000	19.898	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	32	THR	0	0.031	0.016	24.432	0.001	0.001	0.000	0.000	0.000	0.000
29	A	33	ASN	0	-0.072	-0.020	26.405	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	34	PHE	0	0.019	0.018	27.892	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	35	SER	0	-0.007	-0.060	30.715	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	36	HIS	0	0.034	0.019	31.689	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	37	TYR	0	-0.013	-0.011	31.441	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.003	-0.001	27.540	0.000	0.000	0.000	0.000	0.000	0.000
35	A	39	HIS	0	0.020	0.005	30.784	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.021	-0.002	34.074	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	41	PHE	0	-0.051	-0.020	29.046	0.001	0.001	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.012	-0.004	31.144	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.970	-0.973	32.820	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	44	HIS	0	-0.062	-0.043	36.561	0.000	0.000	0.000	0.000	0.000	0.000
41	A	45	TYR	0	-0.033	-0.025	31.889	0.003	0.003	0.000	0.000	0.000	0.000
42	A	46	GLY	0	0.004	0.033	35.350	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	47	VAL	0	-0.017	-0.020	28.992	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	48	PRO	0	-0.071	-0.017	28.553	0.002	0.002	0.000	0.000	0.000	0.000
45	A	49	ILE	0	0.072	0.034	28.155	0.001	0.001	0.000	0.000	0.000	0.000
46	A	50	VAL	0	-0.016	-0.003	22.759	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.030	0.001	23.827	0.007	0.007	0.000	0.000	0.000	0.000
48	A	52	GLU	-1	-0.932	-0.928	24.769	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	53	HIS	0	-0.088	-0.036	27.111	0.014	0.014	0.000	0.000	0.000	0.000
50	A	54	THR	0	-0.056	-0.063	21.806	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	55	SER	0	-0.035	-0.030	19.462	0.010	0.010	0.000	0.000	0.000	0.000
52	A	56	MET	0	-0.067	-0.029	18.708	0.028	0.028	0.000	0.000	0.000	0.000
53	A	57	PRO	0	0.021	0.050	22.342	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	58	ASN	0	0.048	-0.008	21.807	0.014	0.014	0.000	0.000	0.000	0.000
55	A	59	ALA	0	-0.018	-0.025	24.550	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.007	-0.017	24.211	0.010	0.010	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.021	-0.005	26.262	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.876	-0.927	29.410	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	63	GLY	0	-0.039	-0.008	26.506	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.026	-0.031	25.110	0.015	0.015	0.000	0.000	0.000	0.000
61	A	65	THR	0	0.038	-0.003	21.814	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.013	0.005	24.335	0.019	0.019	0.000	0.000	0.000	0.000
63	A	67	ILE	0	-0.001	-0.005	18.982	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	68	ASN	0	0.013	0.008	23.145	0.025	0.025	0.000	0.000	0.000	0.000
65	A	69	PHE	0	0.010	-0.015	21.201	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.077	0.038	22.842	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	71	MET	0	-0.086	-0.045	24.625	0.014	0.014	0.000	0.000	0.000	0.000
68	A	72	GLY	0	-0.045	-0.028	24.633	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	73	SER	0	0.070	0.046	23.072	0.013	0.013	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.054	0.018	19.507	0.023	0.023	0.000	0.000	0.000	0.000
71	A	75	ASN	0	-0.025	0.007	18.517	0.023	0.023	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.007	-0.002	19.139	0.012	0.012	0.000	0.000	0.000	0.000
73	A	77	ALA	0	0.015	-0.003	16.479	0.016	0.016	0.000	0.000	0.000	0.000
74	A	78	THR	0	-0.019	-0.036	14.289	0.050	0.050	0.000	0.000	0.000	0.000
75	A	79	ILE	0	0.025	0.010	14.488	0.011	0.011	0.000	0.000	0.000	0.000
76	A	80	MET	0	-0.038	-0.001	15.019	0.025	0.025	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.747	-0.874	11.102	0.854	0.854	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.016	-0.004	10.315	0.134	0.134	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.039	-0.024	11.327	0.025	0.025	0.000	0.000	0.000	0.000
80	A	84	TRP	0	-0.026	-0.024	6.127	-0.270	-0.270	0.000	0.000	0.000	0.000
81	A	85	ALA	0	-0.038	-0.024	8.897	0.122	0.122	0.000	0.000	0.000	0.000
82	A	86	ILE	0	0.011	0.003	9.817	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	87	HIS	1	0.789	0.929	8.975	-0.825	-0.825	0.000	0.000	0.000	0.000
84	A	88	PRO	0	0.027	0.027	13.919	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.915	0.943	17.533	-0.058	-0.058	0.000	0.000	0.000	0.000
86	A	90	ALA	0	-0.019	-0.016	20.496	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	VAL	0	0.006	0.024	18.958	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	92	ILE	0	-0.013	-0.001	22.315	0.012	0.012	0.000	0.000	0.000	0.000
89	A	93	PHE	0	-0.004	-0.009	24.946	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.002	0.003	26.634	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.056	0.019	29.390	0.000	0.000	0.000	0.000	0.000	0.000
92	A	96	LYS	1	0.846	0.936	31.213	-0.071	-0.071	0.000	0.000	0.000	0.000
93	A	97	CYS	0	-0.089	-0.050	33.111	0.007	0.007	0.000	0.000	0.000	0.000
94	A	98	GLY	0	-0.046	-0.062	35.448	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.031	0.023	38.187	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.025	-0.002	37.590	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.916	0.953	41.430	-0.093	-0.093	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.049	-0.011	39.589	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.907	-0.945	42.897	0.065	0.065	0.000	0.000	0.000	0.000
100	A	104	ASN	0	-0.055	-0.037	44.795	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.018	0.005	43.962	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.007	-0.001	43.339	0.002	0.002	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.031	0.024	42.202	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.860	-0.928	41.352	0.057	0.057	0.000	0.000	0.000	0.000
105	A	109	TYR	0	0.021	-0.019	36.110	0.004	0.004	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.043	-0.032	35.190	0.000	0.000	0.000	0.000	0.000	0.000
107	A	111	LEU	0	-0.021	-0.007	32.620	0.005	0.005	0.000	0.000	0.000	0.000
108	A	112	PRO	0	-0.034	-0.019	30.495	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	113	ILE	0	0.004	-0.012	31.285	0.008	0.008	0.000	0.000	0.000	0.000
110	A	114	ALA	0	-0.017	-0.028	29.416	0.011	0.011	0.000	0.000	0.000	0.000
111	A	115	ALA	0	-0.029	-0.003	27.227	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.047	-0.020	28.402	0.013	0.013	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.825	0.872	21.839	-0.314	-0.314	0.000	0.000	0.000	0.000
114	A	118	GLY	0	0.006	0.031	27.192	0.003	0.003	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.772	-0.887	22.867	0.255	0.255	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.044	0.007	23.766	0.004	0.004	0.000	0.000	0.000	0.000
117	A	121	THR	0	0.024	-0.010	18.352	0.021	0.021	0.000	0.000	0.000	0.000
118	A	122	SER	0	-0.031	-0.047	18.728	0.046	0.046	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.023	-0.010	19.262	0.042	0.042	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.961	-0.955	15.748	0.444	0.444	0.000	0.000	0.000	0.000
121	A	125	TYR	0	-0.150	-0.102	13.235	0.072	0.072	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.046	-0.036	16.259	0.036	0.036	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.047	0.033	19.078	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.859	-0.926	22.048	0.236	0.236	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.951	-0.984	25.042	0.277	0.277	0.000	0.000	0.000	0.000
126	A	130	VAL	0	-0.061	-0.009	21.977	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	131	PRO	0	0.006	0.016	24.562	0.006	0.006	0.000	0.000	0.000	0.000
128	A	132	SER	0	0.033	0.021	24.110	0.017	0.017	0.000	0.000	0.000	0.000
129	A	133	LEU	0	0.020	-0.017	24.698	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	134	PRO	0	-0.012	0.022	24.557	0.021	0.021	0.000	0.000	0.000	0.000
131	A	135	SER	0	0.019	0.004	23.316	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.038	0.005	25.366	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	137	SER	0	0.004	0.009	26.237	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	138	VAL	0	0.083	0.046	24.828	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.005	0.007	28.149	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	140	ARG	1	0.950	0.969	30.668	-0.101	-0.101	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.007	0.012	30.424	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	142	ILE	0	0.060	0.015	28.926	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.049	-0.012	33.021	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.009	-0.019	35.637	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.006	-0.010	34.825	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	146	ILE	0	-0.004	0.010	35.826	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	147	GLN	0	-0.049	-0.020	39.048	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	148	ASN	0	0.007	0.000	39.144	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.913	0.965	39.321	-0.040	-0.040	0.000	0.000	0.000	0.000
146	A	150	GLY	0	-0.031	-0.015	42.804	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.886	0.956	41.965	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	152	ASP	-1	-0.901	-0.943	42.946	0.055	0.055	0.000	0.000	0.000	0.000
149	A	153	TYR	0	-0.025	-0.016	39.054	0.001	0.001	0.000	0.000	0.000	0.000
150	A	154	TRP	0	-0.019	0.007	40.213	0.003	0.003	0.000	0.000	0.000	0.000
151	A	155	THR	0	-0.009	-0.005	37.425	0.007	0.007	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.011	0.001	36.478	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	157	THR	0	-0.016	0.011	33.247	0.003	0.003	0.000	0.000	0.000	0.000
154	A	158	VAL	0	0.047	0.028	30.686	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	159	TYR	0	0.015	0.007	31.357	0.013	0.013	0.000	0.000	0.000	0.000
156	A	160	THR	0	-0.010	-0.024	26.524	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	161	THR	0	-0.006	0.001	28.930	0.006	0.006	0.000	0.000	0.000	0.000
158	A	162	ASN	0	0.065	0.015	25.081	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	163	ARG	1	0.753	0.880	29.281	-0.102	-0.102	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.969	0.968	29.412	-0.086	-0.086	0.000	0.000	0.000	0.000
161	A	165	VAL	0	0.020	0.012	34.994	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	166	TRP	0	0.029	-0.016	35.793	0.001	0.001	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.885	-0.918	39.879	0.065	0.065	0.000	0.000	0.000	0.000
164	A	168	TYR	0	0.000	-0.009	40.911	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	169	ASP	-1	-0.851	-0.926	40.402	0.086	0.086	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.770	-0.884	42.733	0.070	0.070	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.991	1.010	40.666	-0.094	-0.094	0.000	0.000	0.000	0.000
168	A	172	PHE	0	-0.019	-0.009	34.410	0.005	0.005	0.000	0.000	0.000	0.000
169	A	173	LYS	1	0.870	0.927	39.847	-0.063	-0.063	0.000	0.000	0.000	0.000
170	A	174	ASP	-1	-0.929	-0.963	41.971	0.079	0.079	0.000	0.000	0.000	0.000
171	A	175	TYR	0	-0.002	-0.007	33.936	0.003	0.003	0.000	0.000	0.000	0.000
172	A	176	LEU	0	0.036	0.051	35.611	0.004	0.004	0.000	0.000	0.000	0.000
173	A	177	ARG	1	0.918	0.971	38.612	-0.074	-0.074	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.117	-0.092	39.061	0.000	0.000	0.000	0.000	0.000	0.000
175	A	179	THR	0	-0.015	-0.014	35.041	0.003	0.003	0.000	0.000	0.000	0.000
176	A	180	HIS	0	-0.110	-0.059	37.272	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	ALA	0	0.013	0.025	35.490	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	SER	0	-0.020	-0.035	37.016	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	183	GLY	0	0.024	-0.004	36.661	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	184	VAL	0	-0.009	0.013	33.882	0.008	0.008	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.617	-0.758	29.259	0.141	0.141	0.000	0.000	0.000	0.000
182	A	186	MET	0	-0.031	-0.011	28.682	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.802	-0.922	24.562	0.135	0.135	0.000	0.000	0.000	0.000
184	A	188	THR	0	0.011	-0.024	24.507	0.017	0.017	0.000	0.000	0.000	0.000
185	A	189	ALA	0	-0.002	-0.017	25.061	0.016	0.016	0.000	0.000	0.000	0.000
186	A	190	THR	0	-0.022	-0.012	19.942	0.011	0.011	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.004	0.020	20.164	0.037	0.037	0.000	0.000	0.000	0.000
188	A	192	MET	0	0.002	-0.007	20.484	0.029	0.029	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.024	-0.017	18.889	0.022	0.022	0.000	0.000	0.000	0.000
190	A	194	VAL	0	0.016	0.009	14.912	0.044	0.044	0.000	0.000	0.000	0.000
191	A	195	GLY	0	0.047	0.026	15.950	0.066	0.066	0.000	0.000	0.000	0.000
192	A	196	PHE	0	-0.033	-0.011	17.005	0.041	0.041	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.004	0.008	14.361	0.028	0.028	0.000	0.000	0.000	0.000
194	A	198	ASN	0	-0.083	-0.039	11.751	0.222	0.222	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.887	0.926	11.788	-0.751	-0.751	0.000	0.000	0.000	0.000
196	A	200	ILE	0	0.003	0.007	13.828	-0.045	-0.045	0.000	0.000	0.000	0.000
197	A	201	PRO	0	-0.060	-0.022	17.474	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	202	MET	0	0.005	0.023	20.991	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	203	GLY	0	0.022	-0.010	23.048	0.000	0.000	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.015	-0.016	26.146	0.003	0.003	0.000	0.000	0.000	0.000
201	A	205	LEU	0	-0.005	0.021	28.579	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.019	-0.020	30.220	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	207	LEU	0	0.026	0.014	33.611	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.006	-0.004	36.717	0.003	0.003	0.000	0.000	0.000	0.000
205	A	209	SER	0	-0.013	-0.016	38.606	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.687	-0.833	40.336	0.050	0.050	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.809	0.908	39.579	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.010	0.027	36.145	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	MET	0	0.012	0.003	33.042	0.005	0.005	0.000	0.000	0.000	0.000
210	A	214	PHE	0	0.007	-0.004	34.029	0.001	0.001	0.000	0.000	0.000	0.000
211	A	215	PRO	0	-0.025	0.017	31.728	0.003	0.003	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.747	-0.849	31.240	0.029	0.029	0.000	0.000	0.000	0.000
213	A	217	GLY	0	0.001	-0.004	33.315	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	218	VAL	0	-0.063	-0.030	35.766	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.928	0.956	38.431	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	220	THR	0	0.014	0.009	42.082	0.003	0.003	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.968	-0.985	44.453	0.029	0.029	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.903	-0.962	47.727	0.027	0.027	0.000	0.000	0.000	0.000
219	A	223	SER	0	-0.012	-0.018	46.617	0.002	0.002	0.000	0.000	0.000	0.000
220	A	224	ASP	-1	-0.855	-0.902	46.847	0.039	0.039	0.000	0.000	0.000	0.000
221	A	225	GLN	0	-0.075	-0.050	43.123	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	226	LEU	0	-0.044	-0.018	45.911	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	227	VAL	0	-0.078	-0.056	47.775	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	228	THR	0	0.007	0.002	44.095	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	229	ASP	-1	-0.925	-0.945	44.235	0.021	0.021	0.000	0.000	0.000	0.000
226	A	230	ASN	0	-0.047	-0.023	39.953	0.006	0.006	0.000	0.000	0.000	0.000
227	A	231	PHE	0	0.057	0.025	39.018	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	232	ALA	0	0.000	-0.010	36.361	0.002	0.002	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.895	-0.947	36.108	0.018	0.018	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.867	-0.945	37.516	0.043	0.043	0.000	0.000	0.000	0.000
231	A	235	HIS	0	-0.037	-0.007	32.210	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	236	LEU	0	-0.014	-0.015	31.096	0.007	0.007	0.000	0.000	0.000	0.000
233	A	237	MET	0	-0.037	0.004	33.216	0.002	0.002	0.000	0.000	0.000	0.000
234	A	238	LEU	0	0.002	0.012	34.787	0.003	0.003	0.000	0.000	0.000	0.000
235	A	239	GLY	0	-0.012	-0.012	31.035	0.005	0.005	0.000	0.000	0.000	0.000
236	A	240	ILE	0	0.016	0.002	30.143	0.007	0.007	0.000	0.000	0.000	0.000
237	A	241	ASP	-1	-0.870	-0.938	31.665	0.043	0.043	0.000	0.000	0.000	0.000
238	A	242	ALA	0	-0.027	-0.021	30.975	0.002	0.002	0.000	0.000	0.000	0.000
239	A	243	LEU	0	-0.021	-0.023	25.866	0.007	0.007	0.000	0.000	0.000	0.000
240	A	244	GLU	-1	-0.865	-0.902	28.984	0.037	0.037	0.000	0.000	0.000	0.000
241	A	245	ILE	0	0.031	0.014	31.622	0.001	0.001	0.000	0.000	0.000	0.000
242	A	246	ILE	0	-0.080	-0.030	25.979	0.005	0.005	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.812	0.882	27.484	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	248	GLU	-1	-0.909	-0.951	28.660	0.049	0.049	0.000	0.000	0.000	0.000
245	A	249	ASN	0	-0.164	-0.059	30.985	0.003	0.003	0.000	0.000	0.000	0.000
246	A	250	LYS	1	0.894	0.949	23.816	-0.096	-0.096	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)