FMO DATABASE

FMODB ID: MNL1Z

Calculation Name: 3D8U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D8U

Chain ID: A

ChEMBL ID:

UniProt ID: Q87JL7

Base Structure: X-ray

Registration Date: 2023-09-23

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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3523248.255395
FMO2-HF: Nuclear repulsion	3418589.846768
FMO2-HF: Total energy	-104658.408627
FMO2-MP2: Total energy	-104964.167603

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:71:TYR)

Summations of interaction energy for fragment #1(A:71:TYR)

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.
-2.775	2.868	1.493	-2.8	-4.337	-0.013

Interaction energy analysis for fragmet #1(A:71:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.016

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	73	ILE	0	0.016	0.037	3.815	0.283	2.474	-0.033	-1.148	-1.010	0.001
4	A	74	ALA	0	0.032	0.022	6.937	-0.235	-0.235	0.000	0.000	0.000	0.000
5	A	75	LEU	0	-0.017	-0.005	10.473	-0.043	-0.043	0.000	0.000	0.000	0.000
6	A	76	ILE	0	0.014	0.009	13.789	0.018	0.018	0.000	0.000	0.000	0.000
7	A	77	ILE	0	-0.020	-0.018	17.101	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	78	PRO	0	0.001	0.019	20.324	0.014	0.014	0.000	0.000	0.000	0.000
9	A	79	SER	0	0.018	-0.021	23.928	0.003	0.003	0.000	0.000	0.000	0.000
10	A	80	LEU	0	0.066	0.016	23.564	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	81	PHE	0	-0.065	-0.024	26.068	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	82	GLU	-1	-0.916	-0.954	26.144	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	83	LYS	1	0.947	0.959	26.595	0.069	0.069	0.000	0.000	0.000	0.000
14	A	84	ALA	0	0.051	0.027	24.918	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	85	CYS	0	0.002	-0.003	22.047	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	86	ALA	0	-0.031	0.005	22.176	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	87	HIS	0	-0.047	-0.032	22.927	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	88	PHE	0	0.006	0.015	16.494	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	89	LEU	0	-0.003	-0.007	16.179	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	90	PRO	0	0.016	0.015	16.615	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	91	SER	0	-0.044	-0.054	15.995	-0.096	-0.096	0.000	0.000	0.000	0.000
22	A	92	PHE	0	0.047	0.037	12.227	-0.076	-0.076	0.000	0.000	0.000	0.000
23	A	93	GLN	0	0.071	0.020	11.237	-0.264	-0.264	0.000	0.000	0.000	0.000
24	A	94	GLN	0	0.008	0.018	11.210	-0.170	-0.170	0.000	0.000	0.000	0.000
25	A	95	ALA	0	-0.065	-0.054	12.292	-0.127	-0.127	0.000	0.000	0.000	0.000
26	A	96	LEU	0	0.015	0.010	8.014	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	97	ASN	0	-0.011	0.006	7.750	-0.485	-0.485	0.000	0.000	0.000	0.000
28	A	98	LYS	1	0.795	0.907	8.154	0.464	0.464	0.000	0.000	0.000	0.000
29	A	99	ALA	0	-0.012	0.004	8.899	0.083	0.083	0.000	0.000	0.000	0.000
30	A	100	GLY	0	0.022	0.021	5.072	0.071	0.071	0.000	0.000	0.000	0.000
31	A	101	TYR	0	-0.027	-0.007	2.884	-5.665	-2.962	1.525	-1.579	-2.650	-0.014
32	A	102	GLN	0	-0.017	-0.005	3.756	1.165	1.724	0.002	-0.066	-0.494	0.000
33	A	103	LEU	0	0.001	-0.013	5.999	0.464	0.464	0.000	0.000	0.000	0.000
34	A	104	LEU	0	-0.040	-0.005	6.957	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	105	LEU	0	-0.031	-0.023	10.631	0.132	0.132	0.000	0.000	0.000	0.000
36	A	106	GLY	0	0.037	0.009	14.039	0.028	0.028	0.000	0.000	0.000	0.000
37	A	107	TYR	0	-0.081	-0.050	16.913	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	108	SER	0	0.015	-0.006	20.672	0.015	0.015	0.000	0.000	0.000	0.000
39	A	109	ASP	-1	-0.852	-0.919	22.889	0.024	0.024	0.000	0.000	0.000	0.000
40	A	110	TYR	0	-0.052	-0.026	25.658	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	111	SER	0	-0.045	-0.002	25.975	0.010	0.010	0.000	0.000	0.000	0.000
42	A	112	ILE	0	0.103	0.044	24.633	0.013	0.013	0.000	0.000	0.000	0.000
43	A	113	GLU	-1	-0.955	-0.986	24.084	0.129	0.129	0.000	0.000	0.000	0.000
44	A	114	GLN	0	-0.035	-0.015	22.432	0.043	0.043	0.000	0.000	0.000	0.000
45	A	115	GLU	-1	-0.816	-0.911	20.144	0.167	0.167	0.000	0.000	0.000	0.000
46	A	116	GLU	-1	-0.852	-0.933	19.180	0.249	0.249	0.000	0.000	0.000	0.000
47	A	117	LYS	1	0.916	0.966	18.996	-0.142	-0.142	0.000	0.000	0.000	0.000
48	A	118	LEU	0	-0.004	0.000	16.682	0.037	0.037	0.000	0.000	0.000	0.000
49	A	119	LEU	0	0.007	0.019	14.694	0.085	0.085	0.000	0.000	0.000	0.000
50	A	120	SER	0	-0.040	-0.052	14.478	0.102	0.102	0.000	0.000	0.000	0.000
51	A	121	THR	0	-0.046	-0.013	14.871	0.078	0.078	0.000	0.000	0.000	0.000
52	A	122	PHE	0	0.017	0.008	10.702	0.078	0.078	0.000	0.000	0.000	0.000
53	A	123	LEU	0	-0.014	-0.003	9.958	0.335	0.335	0.000	0.000	0.000	0.000
54	A	124	GLU	-1	-0.911	-0.952	10.799	0.718	0.718	0.000	0.000	0.000	0.000
55	A	125	SER	0	-0.067	-0.012	6.169	0.087	0.087	0.000	0.000	0.000	0.000
56	A	126	ARG	1	0.835	0.889	6.043	-1.205	-1.205	0.000	0.000	0.000	0.000
57	A	127	PRO	0	0.030	0.033	4.707	1.341	1.531	-0.001	-0.007	-0.183	0.000
58	A	128	ALA	0	-0.039	-0.034	4.834	0.055	0.055	0.000	0.000	0.000	0.000
59	A	129	GLY	0	0.095	0.034	5.843	-0.327	-0.327	0.000	0.000	0.000	0.000
60	A	130	VAL	0	-0.038	-0.015	8.277	0.136	0.136	0.000	0.000	0.000	0.000
61	A	131	VAL	0	-0.018	0.007	11.236	-0.081	-0.081	0.000	0.000	0.000	0.000
62	A	132	LEU	0	0.047	0.010	14.387	0.007	0.007	0.000	0.000	0.000	0.000
63	A	133	PHE	0	0.006	-0.002	17.854	-0.029	-0.029	0.000	0.000	0.000	0.000
64	A	134	GLY	0	-0.018	-0.008	21.387	0.014	0.014	0.000	0.000	0.000	0.000
65	A	135	SER	0	-0.020	-0.043	22.995	0.006	0.006	0.000	0.000	0.000	0.000
66	A	136	GLU	-1	-0.981	-0.989	25.294	0.078	0.078	0.000	0.000	0.000	0.000
67	A	137	HIS	1	0.881	0.938	21.667	-0.116	-0.116	0.000	0.000	0.000	0.000
68	A	138	SER	0	0.013	0.013	23.602	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	139	GLN	0	0.076	0.022	24.018	0.029	0.029	0.000	0.000	0.000	0.000
70	A	140	ARG	1	0.880	0.935	24.424	-0.155	-0.155	0.000	0.000	0.000	0.000
71	A	141	THR	0	0.022	0.002	18.882	0.026	0.026	0.000	0.000	0.000	0.000
72	A	142	HIS	0	0.034	0.027	19.384	0.029	0.029	0.000	0.000	0.000	0.000
73	A	143	GLN	0	-0.052	-0.030	19.599	0.013	0.013	0.000	0.000	0.000	0.000
74	A	144	LEU	0	0.020	0.031	17.249	0.010	0.010	0.000	0.000	0.000	0.000
75	A	145	LEU	0	0.084	0.053	13.584	0.066	0.066	0.000	0.000	0.000	0.000
76	A	146	GLU	-1	-0.863	-0.933	15.615	0.237	0.237	0.000	0.000	0.000	0.000
77	A	147	ALA	0	-0.032	-0.016	17.002	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	148	SER	0	-0.165	-0.088	12.545	0.040	0.040	0.000	0.000	0.000	0.000
79	A	149	ASN	0	0.006	-0.006	12.457	0.087	0.087	0.000	0.000	0.000	0.000
80	A	150	THR	0	-0.044	0.015	9.300	0.110	0.110	0.000	0.000	0.000	0.000
81	A	151	PRO	0	0.055	0.019	9.112	-0.064	-0.064	0.000	0.000	0.000	0.000
82	A	152	VAL	0	0.001	-0.005	11.330	0.032	0.032	0.000	0.000	0.000	0.000
83	A	153	LEU	0	-0.005	0.008	14.078	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	154	GLU	-1	-0.699	-0.837	16.107	0.113	0.113	0.000	0.000	0.000	0.000
85	A	155	ILE	0	-0.024	-0.025	19.248	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	156	ALA	0	-0.002	-0.024	21.318	0.011	0.011	0.000	0.000	0.000	0.000
87	A	157	GLU	-1	-0.921	-0.941	24.879	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	158	LEU	0	-0.013	-0.009	27.197	0.001	0.001	0.000	0.000	0.000	0.000
89	A	159	SER	0	0.029	0.032	23.066	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	160	SER	0	-0.060	-0.065	22.672	0.008	0.008	0.000	0.000	0.000	0.000
91	A	161	LYS	1	0.805	0.920	20.768	-0.189	-0.189	0.000	0.000	0.000	0.000
92	A	162	ALA	0	-0.042	-0.023	22.608	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	163	SER	0	-0.005	0.010	20.069	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	164	TYR	0	-0.045	-0.041	16.652	0.002	0.002	0.000	0.000	0.000	0.000
95	A	165	LEU	0	-0.010	0.008	14.973	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	166	ASN	0	-0.024	-0.040	18.411	0.003	0.003	0.000	0.000	0.000	0.000
97	A	167	ILE	0	-0.030	-0.005	19.039	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	168	GLY	0	0.053	0.037	22.013	0.007	0.007	0.000	0.000	0.000	0.000
99	A	169	VAL	0	-0.040	-0.021	25.289	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	170	ASP	-1	-0.797	-0.879	28.663	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	171	HIS	0	0.038	-0.005	29.261	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	172	PHE	0	0.009	0.025	34.030	0.000	0.000	0.000	0.000	0.000	0.000
103	A	173	GLU	-1	-0.898	-0.971	35.450	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	174	VAL	0	-0.033	-0.001	33.516	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	175	GLY	0	-0.011	-0.020	36.754	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	176	LYS	1	0.975	0.987	39.516	0.025	0.025	0.000	0.000	0.000	0.000
107	A	177	ALA	0	-0.040	-0.043	39.543	0.000	0.000	0.000	0.000	0.000	0.000
108	A	178	CYS	0	-0.050	-0.004	39.071	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	179	THR	0	-0.044	-0.008	42.131	0.000	0.000	0.000	0.000	0.000	0.000
110	A	180	ARG	1	1.024	1.016	41.642	0.041	0.041	0.000	0.000	0.000	0.000
111	A	181	HIS	0	-0.050	-0.020	44.446	0.001	0.001	0.000	0.000	0.000	0.000
112	A	182	LEU	0	0.018	-0.001	46.306	0.000	0.000	0.000	0.000	0.000	0.000
113	A	183	ILE	0	0.052	0.041	48.664	0.001	0.001	0.000	0.000	0.000	0.000
114	A	184	GLU	-1	-1.084	-1.029	47.673	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	185	GLN	0	0.098	0.028	49.628	0.000	0.000	0.000	0.000	0.000	0.000
116	A	186	GLY	0	-0.191	-0.076	52.210	0.000	0.000	0.000	0.000	0.000	0.000
117	A	187	PHE	0	-0.024	-0.020	51.201	0.001	0.001	0.000	0.000	0.000	0.000
118	A	188	LYS	1	0.985	0.976	52.212	0.026	0.026	0.000	0.000	0.000	0.000
119	A	189	ASN	0	-0.023	0.007	53.785	0.001	0.001	0.000	0.000	0.000	0.000
120	A	190	VAL	0	0.045	0.022	47.739	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	191	GLY	0	0.057	0.023	49.526	0.002	0.002	0.000	0.000	0.000	0.000
122	A	192	PHE	0	-0.036	-0.036	40.043	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	193	ILE	0	0.043	0.023	43.482	0.003	0.003	0.000	0.000	0.000	0.000
124	A	194	GLY	0	-0.045	-0.037	40.533	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	195	ALA	0	0.010	0.008	37.770	0.003	0.003	0.000	0.000	0.000	0.000
126	A	196	ARG	1	0.960	0.978	32.381	0.018	0.018	0.000	0.000	0.000	0.000
127	A	197	GLY	0	0.074	0.024	34.893	0.003	0.003	0.000	0.000	0.000	0.000
128	A	198	ASN	0	-0.054	-0.036	36.043	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	199	HIS	0	0.075	0.048	28.440	0.009	0.009	0.000	0.000	0.000	0.000
130	A	200	SER	0	0.038	-0.003	30.169	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	201	THR	0	-0.023	0.003	30.174	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	202	LEU	0	0.057	0.034	33.012	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	203	GLN	0	-0.014	-0.011	35.840	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	204	ARG	1	0.998	1.002	34.208	0.007	0.007	0.000	0.000	0.000	0.000
135	A	205	GLN	0	0.007	0.006	35.782	0.002	0.002	0.000	0.000	0.000	0.000
136	A	206	LEU	0	0.028	0.015	38.356	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	207	HIS	0	-0.016	0.006	40.051	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	208	GLY	0	0.048	0.022	40.323	0.000	0.000	0.000	0.000	0.000	0.000
139	A	209	TRP	0	-0.041	-0.037	41.344	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	210	GLN	0	0.003	-0.009	43.985	0.000	0.000	0.000	0.000	0.000	0.000
141	A	211	SER	0	-0.044	-0.034	44.006	0.000	0.000	0.000	0.000	0.000	0.000
142	A	212	ALA	0	0.014	0.012	44.828	0.000	0.000	0.000	0.000	0.000	0.000
143	A	213	MET	0	-0.010	0.015	46.607	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	214	ILE	0	0.013	0.013	48.653	0.001	0.001	0.000	0.000	0.000	0.000
145	A	215	GLU	-1	-0.999	-0.992	47.212	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	216	ASN	0	-0.079	-0.050	49.781	0.000	0.000	0.000	0.000	0.000	0.000
147	A	217	TYR	0	-0.051	-0.022	52.880	0.000	0.000	0.000	0.000	0.000	0.000
148	A	218	LEU	0	-0.041	-0.020	52.295	0.000	0.000	0.000	0.000	0.000	0.000
149	A	219	THR	0	-0.005	-0.008	53.050	0.000	0.000	0.000	0.000	0.000	0.000
150	A	220	PRO	0	-0.027	0.010	49.175	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	221	ASP	-1	-0.892	-0.959	50.900	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	222	HIS	0	-0.055	-0.034	51.390	0.002	0.002	0.000	0.000	0.000	0.000
153	A	223	PHE	0	0.011	0.023	45.545	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	224	LEU	0	-0.028	-0.014	46.468	0.002	0.002	0.000	0.000	0.000	0.000
155	A	225	THR	0	-0.049	-0.032	41.786	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	226	THR	0	-0.005	0.016	41.346	0.001	0.001	0.000	0.000	0.000	0.000
157	A	227	HIS	0	0.060	0.034	38.292	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	228	GLU	-1	-0.948	-0.982	37.083	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	229	ALA	0	-0.026	-0.017	35.121	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	230	PRO	0	-0.019	-0.003	34.783	0.001	0.001	0.000	0.000	0.000	0.000
161	A	231	SER	0	0.069	0.032	37.768	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	232	SER	0	0.052	0.012	40.502	0.002	0.002	0.000	0.000	0.000	0.000
163	A	233	GLN	0	-0.042	-0.026	43.255	0.000	0.000	0.000	0.000	0.000	0.000
164	A	234	LEU	0	0.034	0.028	41.308	0.001	0.001	0.000	0.000	0.000	0.000
165	A	235	GLY	0	0.025	0.012	44.230	0.002	0.002	0.000	0.000	0.000	0.000
166	A	236	ALA	0	-0.048	-0.038	45.371	0.001	0.001	0.000	0.000	0.000	0.000
167	A	237	GLU	-1	-0.852	-0.940	48.404	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	238	GLY	0	-0.013	-0.010	47.862	0.002	0.002	0.000	0.000	0.000	0.000
169	A	239	LEU	0	0.032	0.002	48.851	0.001	0.001	0.000	0.000	0.000	0.000
170	A	240	ALA	0	-0.026	0.002	50.943	0.001	0.001	0.000	0.000	0.000	0.000
171	A	241	LYS	1	0.935	0.961	50.629	0.013	0.013	0.000	0.000	0.000	0.000
172	A	242	LEU	0	-0.019	-0.004	49.451	0.001	0.001	0.000	0.000	0.000	0.000
173	A	243	LEU	0	0.013	0.004	53.520	0.001	0.001	0.000	0.000	0.000	0.000
174	A	244	LEU	0	-0.064	-0.019	56.424	0.001	0.001	0.000	0.000	0.000	0.000
175	A	245	ARG	1	0.872	0.948	55.338	0.010	0.010	0.000	0.000	0.000	0.000
176	A	246	ASP	-1	-0.763	-0.863	56.746	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	247	SER	0	0.001	-0.008	57.619	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	248	SER	0	-0.093	-0.066	59.247	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	249	LEU	0	-0.046	-0.012	51.617	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	250	ASN	0	0.027	0.004	54.564	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	251	ALA	0	0.032	0.009	49.671	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	252	LEU	0	-0.042	-0.010	46.443	0.002	0.002	0.000	0.000	0.000	0.000
183	A	253	VAL	0	0.032	0.013	42.057	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	254	CYS	0	-0.035	-0.006	41.492	0.003	0.003	0.000	0.000	0.000	0.000
185	A	255	SER	0	0.043	0.038	37.405	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	256	HIS	1	0.937	0.942	33.231	0.038	0.038	0.000	0.000	0.000	0.000
187	A	257	GLU	-1	-0.736	-0.888	35.523	-0.086	-0.086	0.000	0.000	0.000	0.000
188	A	258	GLU	-1	-0.817	-0.928	34.839	-0.059	-0.059	0.000	0.000	0.000	0.000
189	A	259	ILE	0	-0.036	-0.009	39.240	0.002	0.002	0.000	0.000	0.000	0.000
190	A	260	ALA	0	0.033	0.009	41.155	0.002	0.002	0.000	0.000	0.000	0.000
191	A	261	ILE	0	0.027	0.018	40.587	0.001	0.001	0.000	0.000	0.000	0.000
192	A	262	GLY	0	-0.015	-0.003	43.568	0.001	0.001	0.000	0.000	0.000	0.000
193	A	263	ALA	0	0.017	0.010	45.697	0.001	0.001	0.000	0.000	0.000	0.000
194	A	264	LEU	0	0.006	0.003	44.984	0.001	0.001	0.000	0.000	0.000	0.000
195	A	265	PHE	0	0.000	-0.012	44.807	0.001	0.001	0.000	0.000	0.000	0.000
196	A	266	GLU	-1	-0.890	-0.921	49.444	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	267	CYS	0	0.022	0.012	51.202	0.002	0.002	0.000	0.000	0.000	0.000
198	A	268	HIS	0	-0.050	-0.001	49.827	0.002	0.002	0.000	0.000	0.000	0.000
199	A	269	ARG	1	0.849	0.928	51.199	0.032	0.032	0.000	0.000	0.000	0.000
200	A	270	ARG	1	0.870	0.933	55.432	0.025	0.025	0.000	0.000	0.000	0.000
201	A	271	VAL	0	-0.067	-0.019	57.241	0.001	0.001	0.000	0.000	0.000	0.000
202	A	272	LEU	0	-0.017	-0.017	55.007	0.001	0.001	0.000	0.000	0.000	0.000
203	A	273	LYS	1	0.929	0.967	55.230	0.032	0.032	0.000	0.000	0.000	0.000
204	A	274	VAL	0	0.036	0.023	49.849	0.000	0.000	0.000	0.000	0.000	0.000
205	A	275	PRO	0	-0.049	-0.051	51.387	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	276	THR	0	-0.059	-0.044	53.097	0.001	0.001	0.000	0.000	0.000	0.000
207	A	277	ASP	-1	-0.876	-0.915	56.184	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	278	ILE	0	-0.003	-0.010	51.185	0.001	0.001	0.000	0.000	0.000	0.000
209	A	279	ALA	0	-0.006	0.028	49.586	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	280	ILE	0	-0.007	-0.017	44.882	0.002	0.002	0.000	0.000	0.000	0.000
211	A	281	ILE	0	-0.016	0.016	41.720	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	282	CYS	0	-0.084	-0.015	37.957	0.003	0.003	0.000	0.000	0.000	0.000
213	A	283	LEU	0	0.039	-0.019	36.499	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	284	GLU	-1	-0.913	-0.962	30.331	-0.076	-0.076	0.000	0.000	0.000	0.000
215	A	285	GLY	0	-0.063	-0.023	34.241	0.001	0.001	0.000	0.000	0.000	0.000
216	A	286	SER	0	0.018	-0.004	32.238	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	287	SER	0	0.090	0.012	33.231	0.003	0.003	0.000	0.000	0.000	0.000
218	A	288	MET	0	-0.051	-0.009	35.290	0.005	0.005	0.000	0.000	0.000	0.000
219	A	289	GLY	0	0.006	-0.007	37.468	0.005	0.005	0.000	0.000	0.000	0.000
220	A	290	GLU	-1	-0.987	-0.994	35.672	-0.108	-0.108	0.000	0.000	0.000	0.000
221	A	291	HIS	0	-0.038	-0.019	38.540	0.007	0.007	0.000	0.000	0.000	0.000
222	A	292	ALA	0	0.010	0.029	41.607	0.002	0.002	0.000	0.000	0.000	0.000
223	A	293	TYR	0	-0.038	-0.001	43.896	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	294	PRO	0	0.018	-0.026	47.684	0.002	0.002	0.000	0.000	0.000	0.000
225	A	295	SER	0	0.011	0.003	44.067	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	296	LEU	0	0.018	0.016	41.172	0.003	0.003	0.000	0.000	0.000	0.000
227	A	297	THR	0	-0.028	0.004	41.667	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	298	SER	0	0.023	0.004	36.908	0.003	0.003	0.000	0.000	0.000	0.000
229	A	299	ALA	0	-0.009	0.008	35.777	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	300	GLU	-1	-0.865	-0.948	32.953	-0.109	-0.109	0.000	0.000	0.000	0.000
231	A	301	PHE	0	0.014	-0.013	28.420	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	302	ASP	-1	-0.895	-0.957	26.507	-0.197	-0.197	0.000	0.000	0.000	0.000
233	A	303	TYR	0	0.076	0.024	24.008	0.000	0.000	0.000	0.000	0.000	0.000
234	A	304	GLU	-1	-0.790	-0.877	21.666	-0.228	-0.228	0.000	0.000	0.000	0.000
235	A	305	ARG	1	0.911	0.990	20.987	0.176	0.176	0.000	0.000	0.000	0.000
236	A	306	MET	0	-0.027	-0.010	20.878	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	307	GLY	0	0.039	0.005	18.492	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	308	THR	0	-0.020	-0.029	16.784	-0.044	-0.044	0.000	0.000	0.000	0.000
239	A	309	LYS	1	0.787	0.879	16.486	0.230	0.230	0.000	0.000	0.000	0.000
240	A	310	ALA	0	0.043	0.029	16.035	0.028	0.028	0.000	0.000	0.000	0.000
241	A	311	ALA	0	0.048	0.032	12.061	0.025	0.025	0.000	0.000	0.000	0.000
242	A	312	GLU	-1	-0.892	-0.940	12.390	-0.343	-0.343	0.000	0.000	0.000	0.000
243	A	313	LYS	1	0.791	0.917	14.096	0.109	0.109	0.000	0.000	0.000	0.000
244	A	314	LEU	0	0.010	0.003	10.242	0.031	0.031	0.000	0.000	0.000	0.000
245	A	315	LEU	0	-0.030	-0.023	8.556	0.042	0.042	0.000	0.000	0.000	0.000
246	A	316	HIS	0	-0.088	0.007	10.536	0.009	0.009	0.000	0.000	0.000	0.000
247	A	317	ALA	0	-0.008	0.001	12.489	0.040	0.040	0.000	0.000	0.000	0.000
248	A	318	ILE	0	-0.087	-0.045	6.101	0.047	0.047	0.000	0.000	0.000	0.000
249	A	319	LYS	1	0.915	0.950	9.579	0.099	0.099	0.000	0.000	0.000	0.000
250	A	320	GLY	0	0.005	0.017	11.616	-0.062	-0.062	0.000	0.000	0.000	0.000
251	A	321	GLU	-1	-0.870	-0.938	15.198	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	322	PRO	0	0.001	-0.039	17.981	0.007	0.007	0.000	0.000	0.000	0.000
253	A	323	GLU	-1	-0.876	-0.947	19.165	-0.133	-0.133	0.000	0.000	0.000	0.000
254	A	324	GLU	-1	-0.766	-0.901	20.274	-0.027	-0.027	0.000	0.000	0.000	0.000
255	A	325	ARG	1	0.787	0.883	22.624	0.109	0.109	0.000	0.000	0.000	0.000
256	A	326	PRO	0	0.014	0.006	24.340	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	327	THR	0	0.037	0.024	25.935	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	328	SER	0	0.018	0.031	26.505	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	329	MET	0	-0.067	-0.017	25.390	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	330	GLY	0	0.027	0.009	27.490	0.009	0.009	0.000	0.000	0.000	0.000
261	A	331	PHE	0	-0.012	-0.016	30.280	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	332	LYS	1	0.920	0.976	30.534	0.135	0.135	0.000	0.000	0.000	0.000
263	A	333	LEU	0	0.011	-0.001	35.500	0.000	0.000	0.000	0.000	0.000	0.000
264	A	334	LYS	1	0.895	0.951	35.545	0.110	0.110	0.000	0.000	0.000	0.000
265	A	335	ARG	1	0.994	1.004	39.843	0.063	0.063	0.000	0.000	0.000	0.000
266	A	336	ARG	1	0.840	0.934	37.153	0.086	0.086	0.000	0.000	0.000	0.000
267	A	337	ALA	0	0.067	0.033	44.948	0.003	0.003	0.000	0.000	0.000	0.000
268	A	338	SER	0	-0.032	-0.014	46.042	0.001	0.001	0.000	0.000	0.000	0.000
269	A	339	THR	0	0.014	-0.019	47.103	0.002	0.002	0.000	0.000	0.000	0.000
270	A	340	ALA	0	0.015	0.025	49.338	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:71:TYR)