FMO DATABASE

FMODB ID: MVL3Z

Calculation Name: 4F85-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F85

Chain ID: A

ChEMBL ID:

UniProt ID: D3KYU3

Base Structure: X-ray

Registration Date: 2023-06-22

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3178849.582825
FMO2-HF: Nuclear repulsion	3082056.380147
FMO2-HF: Total energy	-96793.202678
FMO2-MP2: Total energy	-97073.800267

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:55:TYR)

Summations of interaction energy for fragment #1(A:55: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.
-21.945	-13.321	10.314	-5.49	-13.447	0.022

Interaction energy analysis for fragmet #1(A:55:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.010

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	57	HIS	0	0.019	0.013	3.827	-0.713	1.130	-0.011	-0.854	-0.979	0.000
4	A	58	HIS	1	0.823	0.908	6.242	1.460	1.460	0.000	0.000	0.000	0.000
5	A	59	TYR	0	0.048	0.010	7.250	-0.277	-0.277	0.000	0.000	0.000	0.000
6	A	60	GLY	0	0.025	0.003	9.636	-0.129	-0.129	0.000	0.000	0.000	0.000
7	A	61	ILE	0	-0.085	-0.029	11.054	0.163	0.163	0.000	0.000	0.000	0.000
8	A	62	GLY	0	0.045	0.023	13.819	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	63	ALA	0	-0.021	-0.014	16.389	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	64	VAL	0	0.026	0.005	14.880	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	65	ASP	-1	-0.885	-0.955	16.237	-0.259	-0.259	0.000	0.000	0.000	0.000
12	A	66	HIS	0	0.017	-0.022	17.764	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	67	ALA	0	-0.041	-0.006	19.849	0.018	0.018	0.000	0.000	0.000	0.000
14	A	68	ALA	0	-0.027	-0.002	16.314	0.017	0.017	0.000	0.000	0.000	0.000
15	A	69	LEU	0	-0.005	-0.001	14.438	0.001	0.001	0.000	0.000	0.000	0.000
16	A	70	GLY	0	0.005	0.025	17.578	0.020	0.020	0.000	0.000	0.000	0.000
17	A	71	ASP	-1	-0.862	-0.925	21.072	-0.110	-0.110	0.000	0.000	0.000	0.000
18	A	72	PRO	0	-0.017	-0.036	19.947	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	73	GLY	0	-0.029	-0.008	20.749	0.008	0.008	0.000	0.000	0.000	0.000
20	A	74	ASP	-1	-0.934	-0.959	20.256	-0.110	-0.110	0.000	0.000	0.000	0.000
21	A	75	GLY	0	-0.005	-0.011	19.614	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	76	GLY	0	-0.037	-0.028	16.069	0.003	0.003	0.000	0.000	0.000	0.000
23	A	77	TYR	0	0.044	0.041	15.242	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	78	GLU	-1	-0.777	-0.910	11.902	-0.271	-0.271	0.000	0.000	0.000	0.000
25	A	79	ALA	0	-0.031	-0.020	10.792	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	80	ARG	1	0.814	0.888	10.836	0.106	0.106	0.000	0.000	0.000	0.000
27	A	81	LEU	0	0.018	0.028	10.816	-0.106	-0.106	0.000	0.000	0.000	0.000
28	A	82	ILE	0	0.002	-0.004	5.955	-0.181	-0.181	0.000	0.000	0.000	0.000
29	A	83	ALA	0	-0.020	-0.007	7.140	-0.512	-0.512	0.000	0.000	0.000	0.000
30	A	84	GLU	-1	-0.687	-0.791	8.861	-0.765	-0.765	0.000	0.000	0.000	0.000
31	A	85	LEU	0	-0.015	-0.021	6.956	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	86	HIS	0	-0.008	0.001	2.033	-0.944	0.617	1.731	-1.031	-2.260	0.002
33	A	87	ARG	1	0.813	0.873	6.125	0.539	0.539	0.000	0.000	0.000	0.000
34	A	88	LEU	0	0.003	0.004	8.996	0.113	0.113	0.000	0.000	0.000	0.000
35	A	89	GLU	-1	-0.832	-0.910	4.723	-3.933	-3.823	-0.001	-0.008	-0.101	0.000
36	A	90	SER	0	-0.061	-0.036	5.777	0.069	0.069	0.000	0.000	0.000	0.000
37	A	91	ALA	0	0.042	0.028	7.286	0.308	0.308	0.000	0.000	0.000	0.000
38	A	92	GLN	0	-0.039	-0.017	9.878	0.114	0.114	0.000	0.000	0.000	0.000
39	A	93	ALA	0	0.020	-0.003	7.713	0.152	0.152	0.000	0.000	0.000	0.000
40	A	94	GLU	-1	-0.844	-0.914	9.622	-0.174	-0.174	0.000	0.000	0.000	0.000
41	A	95	PHE	0	0.060	0.037	11.359	0.117	0.117	0.000	0.000	0.000	0.000
42	A	96	LEU	0	-0.040	-0.021	12.158	0.072	0.072	0.000	0.000	0.000	0.000
43	A	97	LEU	0	0.024	-0.007	10.057	0.064	0.064	0.000	0.000	0.000	0.000
44	A	98	ASP	-1	-0.843	-0.881	13.824	-0.191	-0.191	0.000	0.000	0.000	0.000
45	A	99	HIS	1	0.735	0.859	16.783	0.218	0.218	0.000	0.000	0.000	0.000
46	A	100	LEU	0	0.009	0.002	14.105	0.016	0.016	0.000	0.000	0.000	0.000
47	A	101	GLY	0	-0.008	0.011	18.334	0.014	0.014	0.000	0.000	0.000	0.000
48	A	102	PRO	0	-0.039	-0.028	19.824	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	103	VAL	0	-0.018	0.006	16.789	0.007	0.007	0.000	0.000	0.000	0.000
50	A	104	GLY	0	0.041	0.008	19.664	0.000	0.000	0.000	0.000	0.000	0.000
51	A	105	PRO	0	0.021	-0.014	18.931	0.002	0.002	0.000	0.000	0.000	0.000
52	A	106	GLY	0	-0.004	0.005	19.620	0.003	0.003	0.000	0.000	0.000	0.000
53	A	107	ASP	-1	-0.844	-0.899	19.861	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	108	THR	0	0.007	-0.007	17.385	0.006	0.006	0.000	0.000	0.000	0.000
55	A	109	LEU	0	-0.027	-0.019	14.163	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	110	VAL	0	-0.007	0.000	14.952	0.005	0.005	0.000	0.000	0.000	0.000
57	A	111	ASP	-1	-0.836	-0.922	9.944	0.013	0.013	0.000	0.000	0.000	0.000
58	A	112	ALA	0	0.013	-0.007	13.108	0.014	0.014	0.000	0.000	0.000	0.000
59	A	113	GLY	0	0.014	-0.008	13.595	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	114	CYS	0	-0.003	0.010	8.729	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	115	GLY	0	0.015	0.017	7.820	0.067	0.067	0.000	0.000	0.000	0.000
62	A	116	ARG	1	0.858	0.897	2.115	-8.214	-5.840	3.668	-2.024	-4.018	0.016
63	A	117	GLY	0	0.050	0.023	3.650	-2.711	-2.254	0.004	-0.191	-0.270	-0.001
64	A	118	GLY	0	-0.009	0.002	2.660	-0.867	0.329	1.817	-1.295	-1.718	0.008
65	A	119	SER	0	0.048	0.008	3.369	-0.504	-1.205	0.086	1.191	-0.576	0.002
66	A	120	MET	0	-0.027	0.010	6.404	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	121	VAL	0	-0.005	0.010	3.519	-0.604	-0.200	0.009	-0.092	-0.322	0.000
68	A	122	MET	0	-0.018	-0.002	4.922	-0.419	-0.419	0.000	0.000	0.000	0.000
69	A	123	ALA	0	0.009	0.004	7.473	-0.101	-0.101	0.000	0.000	0.000	0.000
70	A	124	HIS	0	-0.032	-0.017	10.016	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	125	GLN	0	-0.012	-0.003	8.120	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	126	ARG	1	0.764	0.863	11.595	0.130	0.130	0.000	0.000	0.000	0.000
73	A	127	PHE	0	-0.018	-0.029	13.384	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	128	GLY	0	0.000	-0.005	14.666	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	129	CYS	0	-0.109	-0.020	15.474	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	130	LYS	1	0.976	0.995	14.520	0.021	0.021	0.000	0.000	0.000	0.000
77	A	131	VAL	0	-0.028	-0.022	10.629	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	132	GLU	-1	-0.765	-0.880	12.159	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	133	GLY	0	0.028	0.005	10.800	0.009	0.009	0.000	0.000	0.000	0.000
80	A	134	VAL	0	-0.008	-0.013	11.859	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	135	THR	0	-0.035	-0.012	10.365	0.033	0.033	0.000	0.000	0.000	0.000
82	A	136	LEU	0	0.069	0.030	13.746	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	137	SER	0	0.015	0.022	11.710	0.002	0.002	0.000	0.000	0.000	0.000
84	A	138	ALA	0	0.071	0.016	12.445	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	139	ALA	0	0.052	0.029	11.117	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	140	GLN	0	-0.045	-0.030	7.262	-0.209	-0.209	0.000	0.000	0.000	0.000
87	A	141	ALA	0	0.049	0.029	7.768	-0.272	-0.272	0.000	0.000	0.000	0.000
88	A	142	GLU	-1	-0.973	-0.991	9.373	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	143	PHE	0	-0.039	-0.026	1.921	-0.004	-0.319	2.881	-0.662	-1.903	-0.006
90	A	144	GLY	0	0.062	0.030	4.661	-0.493	-0.442	-0.001	-0.006	-0.044	0.000
91	A	145	ASN	0	0.025	0.001	5.741	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	146	ARG	1	0.894	0.953	8.414	0.148	0.148	0.000	0.000	0.000	0.000
93	A	147	ARG	1	0.993	1.010	2.737	-3.102	-1.458	0.131	-0.518	-1.256	0.001
94	A	148	ALA	0	0.020	0.005	6.097	0.372	0.372	0.000	0.000	0.000	0.000
95	A	149	ARG	1	0.918	0.962	7.626	0.272	0.272	0.000	0.000	0.000	0.000
96	A	150	GLU	-1	-0.989	-0.991	8.240	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	151	LEU	0	-0.070	-0.036	6.106	0.106	0.106	0.000	0.000	0.000	0.000
98	A	152	GLY	0	-0.021	0.006	9.781	0.023	0.023	0.000	0.000	0.000	0.000
99	A	153	ILE	0	0.022	0.012	7.386	0.028	0.028	0.000	0.000	0.000	0.000
100	A	154	ASP	-1	-0.906	-0.961	11.003	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	155	ASP	-1	-0.918	-0.952	11.826	0.019	0.019	0.000	0.000	0.000	0.000
102	A	156	HIS	0	-0.076	-0.041	12.964	0.000	0.000	0.000	0.000	0.000	0.000
103	A	157	VAL	0	-0.027	-0.004	7.330	0.000	0.000	0.000	0.000	0.000	0.000
104	A	158	ARG	1	0.870	0.920	10.604	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	159	SER	0	-0.006	0.005	8.327	0.027	0.027	0.000	0.000	0.000	0.000
106	A	160	ARG	1	0.854	0.928	10.876	0.005	0.005	0.000	0.000	0.000	0.000
107	A	161	VAL	0	0.008	0.003	14.131	0.012	0.012	0.000	0.000	0.000	0.000
108	A	162	CYS	0	-0.055	-0.036	16.085	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	163	ASN	0	0.073	0.038	17.630	0.015	0.015	0.000	0.000	0.000	0.000
110	A	164	MET	0	0.013	0.009	16.567	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	165	LEU	0	-0.015	-0.023	19.646	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	166	ASP	-1	-0.951	-0.954	22.605	0.023	0.023	0.000	0.000	0.000	0.000
113	A	167	THR	0	-0.084	-0.049	19.285	0.002	0.002	0.000	0.000	0.000	0.000
114	A	168	PRO	0	-0.015	-0.024	19.768	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	169	PHE	0	-0.014	-0.001	16.484	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	170	GLU	-1	-0.850	-0.923	22.373	0.003	0.003	0.000	0.000	0.000	0.000
117	A	171	LYS	1	0.933	0.961	25.322	0.003	0.003	0.000	0.000	0.000	0.000
118	A	172	GLY	0	-0.045	-0.020	27.130	0.000	0.000	0.000	0.000	0.000	0.000
119	A	173	THR	0	-0.038	-0.024	23.852	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	174	VAL	0	-0.026	0.001	19.120	0.000	0.000	0.000	0.000	0.000	0.000
121	A	175	ALA	0	-0.041	-0.013	20.507	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	176	ALA	0	0.023	-0.001	18.008	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	177	SER	0	-0.012	-0.027	16.857	0.007	0.007	0.000	0.000	0.000	0.000
124	A	178	TRP	0	0.004	-0.014	10.331	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	179	ASN	0	0.028	0.046	15.214	0.018	0.018	0.000	0.000	0.000	0.000
126	A	180	ASN	0	0.026	0.006	10.136	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	181	GLU	-1	-0.737	-0.776	10.984	-0.364	-0.364	0.000	0.000	0.000	0.000
128	A	182	SER	0	-0.016	-0.023	13.797	0.043	0.043	0.000	0.000	0.000	0.000
129	A	183	SER	0	0.037	0.041	15.332	0.023	0.023	0.000	0.000	0.000	0.000
130	A	184	MET	0	-0.001	0.008	15.229	0.018	0.018	0.000	0.000	0.000	0.000
131	A	185	TYR	0	0.029	0.016	13.467	0.022	0.022	0.000	0.000	0.000	0.000
132	A	186	VAL	0	-0.011	0.003	19.650	0.007	0.007	0.000	0.000	0.000	0.000
133	A	187	ASP	-1	-0.837	-0.917	22.485	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	188	LEU	0	-0.005	-0.024	23.001	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	189	HIS	0	-0.004	0.013	25.993	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	190	ASP	-1	-0.855	-0.946	27.140	0.011	0.011	0.000	0.000	0.000	0.000
137	A	191	VAL	0	-0.051	-0.019	20.953	0.000	0.000	0.000	0.000	0.000	0.000
138	A	192	PHE	0	-0.047	-0.038	21.872	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	193	ALA	0	0.030	0.026	25.248	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	194	GLU	-1	-0.753	-0.841	22.707	0.008	0.008	0.000	0.000	0.000	0.000
141	A	195	HIS	0	0.005	0.004	18.121	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	196	SER	0	-0.045	-0.036	23.249	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	197	ARG	1	0.760	0.896	24.375	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	198	PHE	0	0.038	0.003	19.677	0.000	0.000	0.000	0.000	0.000	0.000
145	A	199	LEU	0	-0.008	0.017	21.251	0.000	0.000	0.000	0.000	0.000	0.000
146	A	200	ARG	1	0.888	0.954	24.466	0.024	0.024	0.000	0.000	0.000	0.000
147	A	201	VAL	0	-0.059	-0.039	27.013	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	202	GLY	0	-0.015	-0.018	28.482	0.001	0.001	0.000	0.000	0.000	0.000
149	A	203	GLY	0	-0.020	-0.001	24.494	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	204	ARG	1	0.761	0.875	20.211	0.075	0.075	0.000	0.000	0.000	0.000
151	A	205	TYR	0	-0.004	-0.016	19.206	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	206	VAL	0	-0.001	-0.003	16.664	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	207	THR	0	-0.059	-0.019	17.018	0.010	0.010	0.000	0.000	0.000	0.000
154	A	208	VAL	0	0.040	0.021	14.230	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	209	THR	0	-0.016	-0.020	15.932	0.012	0.012	0.000	0.000	0.000	0.000
156	A	210	GLY	0	0.057	0.044	17.580	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	211	CYS	0	-0.091	-0.038	18.775	0.023	0.023	0.000	0.000	0.000	0.000
158	A	212	TRP	0	0.084	0.040	22.455	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	213	ASN	0	0.061	0.013	25.242	0.006	0.006	0.000	0.000	0.000	0.000
160	A	214	PRO	0	-0.049	-0.022	27.996	0.005	0.005	0.000	0.000	0.000	0.000
161	A	215	ARG	1	0.879	0.938	31.160	0.065	0.065	0.000	0.000	0.000	0.000
162	A	216	TYR	0	-0.019	0.002	29.477	0.003	0.003	0.000	0.000	0.000	0.000
163	A	217	GLY	0	0.002	0.018	32.916	0.004	0.004	0.000	0.000	0.000	0.000
164	A	218	GLN	0	-0.008	-0.023	31.811	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	219	PRO	0	0.016	0.022	27.211	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	220	SER	0	0.049	0.008	26.501	0.007	0.007	0.000	0.000	0.000	0.000
167	A	221	LYS	1	0.989	0.975	26.932	0.019	0.019	0.000	0.000	0.000	0.000
168	A	222	TRP	0	0.045	0.034	23.083	0.012	0.012	0.000	0.000	0.000	0.000
169	A	223	VAL	0	0.051	0.032	22.332	0.005	0.005	0.000	0.000	0.000	0.000
170	A	224	SER	0	-0.038	-0.020	22.509	0.011	0.011	0.000	0.000	0.000	0.000
171	A	225	GLN	0	-0.015	-0.011	22.121	0.010	0.010	0.000	0.000	0.000	0.000
172	A	226	ILE	0	0.019	0.019	17.150	0.019	0.019	0.000	0.000	0.000	0.000
173	A	227	ASN	0	0.008	-0.003	18.931	0.019	0.019	0.000	0.000	0.000	0.000
174	A	228	ALA	0	0.001	-0.004	20.766	0.018	0.018	0.000	0.000	0.000	0.000
175	A	229	HIS	0	-0.038	-0.003	13.969	0.016	0.016	0.000	0.000	0.000	0.000
176	A	230	PHE	0	-0.042	-0.037	12.030	0.029	0.029	0.000	0.000	0.000	0.000
177	A	231	GLU	-1	-0.940	-0.953	16.905	0.160	0.160	0.000	0.000	0.000	0.000
178	A	232	CYS	0	-0.106	-0.029	17.561	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	233	ASN	0	-0.051	-0.048	20.086	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	234	ILE	0	-0.002	0.005	19.026	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	235	HIS	1	0.874	0.957	22.133	0.008	0.008	0.000	0.000	0.000	0.000
182	A	236	SER	0	0.011	0.019	24.432	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	237	ARG	1	0.942	0.926	25.918	0.078	0.078	0.000	0.000	0.000	0.000
184	A	238	ARG	1	0.928	0.957	27.160	0.027	0.027	0.000	0.000	0.000	0.000
185	A	239	GLU	-1	-0.888	-0.952	27.777	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	240	TYR	0	0.036	-0.007	20.542	0.004	0.004	0.000	0.000	0.000	0.000
187	A	241	LEU	0	0.006	-0.005	26.861	0.001	0.001	0.000	0.000	0.000	0.000
188	A	242	ARG	1	0.877	0.956	29.368	0.023	0.023	0.000	0.000	0.000	0.000
189	A	243	ALA	0	0.068	0.037	27.902	0.002	0.002	0.000	0.000	0.000	0.000
190	A	244	MET	0	-0.030	0.002	23.123	0.001	0.001	0.000	0.000	0.000	0.000
191	A	245	ALA	0	0.006	0.008	28.524	0.002	0.002	0.000	0.000	0.000	0.000
192	A	246	ASP	-1	-0.926	-0.960	32.128	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	247	ASN	0	-0.052	-0.042	28.900	0.006	0.006	0.000	0.000	0.000	0.000
194	A	248	ARG	1	0.817	0.908	29.625	0.019	0.019	0.000	0.000	0.000	0.000
195	A	249	LEU	0	0.049	0.030	24.704	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	250	VAL	0	-0.001	-0.015	28.195	0.000	0.000	0.000	0.000	0.000	0.000
197	A	251	PRO	0	-0.026	-0.021	26.277	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	252	GLN	0	0.009	0.019	25.342	0.007	0.007	0.000	0.000	0.000	0.000
199	A	253	THR	0	-0.059	-0.054	23.129	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	254	VAL	0	-0.009	0.005	24.183	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	255	VAL	0	-0.012	-0.001	20.836	0.006	0.006	0.000	0.000	0.000	0.000
202	A	256	ASP	-1	-0.840	-0.888	21.960	-0.162	-0.162	0.000	0.000	0.000	0.000
203	A	257	LEU	0	0.022	-0.019	16.836	0.001	0.001	0.000	0.000	0.000	0.000
204	A	258	THR	0	0.007	-0.027	19.210	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	259	PRO	0	-0.030	-0.027	19.969	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	260	GLU	-1	-0.890	-0.945	17.902	-0.289	-0.289	0.000	0.000	0.000	0.000
207	A	261	THR	0	-0.025	-0.013	13.951	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	262	LEU	0	-0.035	-0.010	15.488	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	263	PRO	0	0.031	0.019	16.707	0.004	0.004	0.000	0.000	0.000	0.000
210	A	264	TYR	0	-0.047	-0.042	6.812	0.202	0.202	0.000	0.000	0.000	0.000
211	A	265	TRP	0	-0.004	-0.012	12.169	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	266	GLU	-1	-0.866	-0.915	14.384	-0.171	-0.171	0.000	0.000	0.000	0.000
213	A	267	LEU	0	0.017	0.020	12.625	0.025	0.025	0.000	0.000	0.000	0.000
214	A	268	ARG	1	0.961	0.995	8.783	0.126	0.126	0.000	0.000	0.000	0.000
215	A	269	ALA	0	-0.043	-0.006	12.468	0.068	0.068	0.000	0.000	0.000	0.000
216	A	270	THR	0	-0.112	-0.055	15.498	0.036	0.036	0.000	0.000	0.000	0.000
217	A	271	SER	0	0.006	0.000	11.824	0.001	0.001	0.000	0.000	0.000	0.000
218	A	272	SER	0	-0.081	-0.040	12.559	0.064	0.064	0.000	0.000	0.000	0.000
219	A	273	LEU	0	-0.025	-0.038	6.793	0.063	0.063	0.000	0.000	0.000	0.000
220	A	274	VAL	0	-0.076	-0.003	10.726	0.072	0.072	0.000	0.000	0.000	0.000
221	A	275	THR	0	-0.014	-0.030	11.416	0.060	0.060	0.000	0.000	0.000	0.000
222	A	276	GLY	0	-0.023	-0.010	14.221	0.010	0.010	0.000	0.000	0.000	0.000
223	A	277	ILE	0	-0.033	-0.001	14.401	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	278	GLU	-1	-0.748	-0.906	13.613	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	279	GLU	-1	-0.923	-0.954	16.326	-0.048	-0.048	0.000	0.000	0.000	0.000
226	A	280	ALA	0	0.011	0.003	19.493	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	281	PHE	0	-0.007	-0.001	14.731	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	282	ILE	0	0.003	0.008	17.392	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	283	GLU	-1	-0.909	-0.957	20.059	-0.079	-0.079	0.000	0.000	0.000	0.000
230	A	284	SER	0	-0.081	-0.045	21.368	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	285	TYR	0	-0.027	-0.030	15.819	0.009	0.009	0.000	0.000	0.000	0.000
232	A	286	ARG	1	0.843	0.905	22.275	0.131	0.131	0.000	0.000	0.000	0.000
233	A	287	ASP	-1	-0.841	-0.891	25.077	-0.061	-0.061	0.000	0.000	0.000	0.000
234	A	288	GLY	0	-0.011	-0.001	26.205	0.007	0.007	0.000	0.000	0.000	0.000
235	A	289	SER	0	-0.088	-0.064	26.366	0.004	0.004	0.000	0.000	0.000	0.000
236	A	290	PHE	0	0.016	0.002	17.861	0.012	0.012	0.000	0.000	0.000	0.000
237	A	291	GLN	0	0.033	0.027	21.940	0.005	0.005	0.000	0.000	0.000	0.000
238	A	292	TYR	0	-0.056	-0.074	12.693	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	293	VAL	0	-0.032	-0.014	19.295	0.000	0.000	0.000	0.000	0.000	0.000
240	A	294	LEU	0	0.005	0.029	16.697	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	295	ILE	0	-0.027	-0.031	19.566	0.017	0.017	0.000	0.000	0.000	0.000
242	A	296	ALA	0	0.001	0.002	20.774	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	297	ALA	0	0.017	0.000	21.950	0.005	0.005	0.000	0.000	0.000	0.000
244	A	298	ASP	-1	-0.774	-0.852	23.919	-0.059	-0.059	0.000	0.000	0.000	0.000
245	A	299	ARG	1	0.886	0.945	26.150	0.023	0.023	0.000	0.000	0.000	0.000
246	A	300	VAL	0	0.001	0.019	27.649	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:TYR)