FMO DATABASE

FMODB ID: JQJ49

Calculation Name: 3ZLC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZLC

Chain ID: A

ChEMBL ID:

UniProt ID: Q04651

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2837390.504378
FMO2-HF: Nuclear repulsion	2746229.977714
FMO2-HF: Total energy	-91160.526663
FMO2-MP2: Total energy	-91428.04863

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:51:ILE)

Summations of interaction energy for fragment #1(A:51:ILE)

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.
-12.449	-8.496	8.527	-4.978	-7.501	-0.018

Interaction energy analysis for fragmet #1(A:51:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.030

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	53	GLN	0	-0.027	-0.018	3.811	-0.617	1.714	-0.019	-1.020	-1.291	0.004
4	A	54	GLN	0	-0.057	-0.027	5.572	0.577	0.577	0.000	0.000	0.000	0.000
5	A	55	TYR	0	0.029	0.023	9.309	0.101	0.101	0.000	0.000	0.000	0.000
6	A	56	VAL	0	-0.047	-0.028	11.954	0.045	0.045	0.000	0.000	0.000	0.000
7	A	57	VAL	0	0.009	-0.010	14.581	0.010	0.010	0.000	0.000	0.000	0.000
8	A	58	ASP	-1	-0.801	-0.865	17.170	-0.230	-0.230	0.000	0.000	0.000	0.000
9	A	59	SER	0	-0.083	-0.045	18.266	0.043	0.043	0.000	0.000	0.000	0.000
10	A	60	GLN	0	-0.060	-0.049	18.746	0.012	0.012	0.000	0.000	0.000	0.000
11	A	61	VAL	0	0.036	0.033	20.040	0.001	0.001	0.000	0.000	0.000	0.000
12	A	62	ARG	1	0.892	0.965	16.495	0.021	0.021	0.000	0.000	0.000	0.000
13	A	63	ASP	-1	-0.877	-0.942	22.854	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	64	THR	0	-0.063	-0.028	25.273	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	65	VAL	0	-0.020	-0.006	21.082	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	66	GLN	0	0.035	0.020	22.820	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	67	ILE	0	-0.002	0.004	22.718	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	68	ASN	0	-0.013	0.005	20.727	0.028	0.028	0.000	0.000	0.000	0.000
19	A	69	MET	0	-0.005	-0.001	23.996	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	70	ASP	-1	-0.792	-0.867	26.309	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	71	ILE	0	0.004	-0.007	27.486	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	72	TYR	0	0.026	0.025	30.133	0.008	0.008	0.000	0.000	0.000	0.000
23	A	73	VAL	0	0.027	-0.003	33.311	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	74	ASN	0	-0.057	-0.009	35.998	0.004	0.004	0.000	0.000	0.000	0.000
25	A	75	THR	0	-0.014	-0.036	39.069	0.001	0.001	0.000	0.000	0.000	0.000
26	A	76	LYS	1	0.894	0.948	40.443	0.021	0.021	0.000	0.000	0.000	0.000
27	A	77	CYS	0	-0.012	0.017	37.898	0.003	0.003	0.000	0.000	0.000	0.000
28	A	78	ASP	-1	-0.845	-0.921	41.393	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	79	TRP	0	-0.101	-0.063	43.941	0.000	0.000	0.000	0.000	0.000	0.000
30	A	80	LEU	0	-0.030	-0.009	37.959	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	81	GLN	0	-0.059	-0.040	40.406	0.006	0.006	0.000	0.000	0.000	0.000
32	A	82	ILE	0	0.063	0.029	33.813	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	83	ASN	0	-0.050	-0.025	36.301	0.007	0.007	0.000	0.000	0.000	0.000
34	A	84	VAL	0	0.070	0.044	31.705	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	85	ARG	1	0.827	0.912	33.703	0.096	0.096	0.000	0.000	0.000	0.000
36	A	86	ASP	-1	-0.743	-0.849	31.573	-0.084	-0.084	0.000	0.000	0.000	0.000
37	A	87	GLN	0	-0.042	-0.023	31.381	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	88	THR	0	-0.121	-0.071	33.088	0.006	0.006	0.000	0.000	0.000	0.000
39	A	89	MET	0	-0.070	-0.017	34.025	0.009	0.009	0.000	0.000	0.000	0.000
40	A	90	ASP	-1	-0.866	-0.931	37.552	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	91	ARG	1	0.818	0.880	38.289	0.066	0.066	0.000	0.000	0.000	0.000
42	A	92	LYS	1	0.887	0.955	33.628	0.039	0.039	0.000	0.000	0.000	0.000
43	A	93	LEU	0	-0.038	-0.029	37.297	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	94	VAL	0	-0.014	-0.003	33.396	0.003	0.003	0.000	0.000	0.000	0.000
45	A	95	LEU	0	-0.073	-0.043	36.585	0.000	0.000	0.000	0.000	0.000	0.000
46	A	96	GLU	-1	-0.939	-0.978	36.548	0.001	0.001	0.000	0.000	0.000	0.000
47	A	97	GLU	-1	-0.856	-0.926	31.975	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	98	LEU	0	-0.056	-0.016	30.548	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	99	GLN	0	-0.055	-0.015	33.371	0.003	0.003	0.000	0.000	0.000	0.000
50	A	100	LEU	0	-0.028	-0.031	34.725	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	101	GLU	-1	-0.870	-0.934	36.789	0.011	0.011	0.000	0.000	0.000	0.000
52	A	102	GLU	-1	-0.834	-0.923	38.237	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	103	MET	0	-0.039	0.004	34.793	0.003	0.003	0.000	0.000	0.000	0.000
54	A	104	PRO	0	-0.051	-0.011	39.382	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	105	PHE	0	-0.001	-0.036	34.851	0.000	0.000	0.000	0.000	0.000	0.000
56	A	106	PHE	0	-0.013	-0.013	32.766	0.000	0.000	0.000	0.000	0.000	0.000
57	A	107	ILE	0	0.053	0.025	31.474	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	108	PRO	0	0.025	0.032	29.071	0.004	0.004	0.000	0.000	0.000	0.000
59	A	109	TYR	0	-0.017	-0.027	29.751	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	110	ASP	-1	-0.941	-0.967	24.454	-0.050	-0.050	0.000	0.000	0.000	0.000
61	A	111	THR	0	-0.026	0.004	24.818	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	112	LYS	1	0.783	0.914	20.540	0.211	0.211	0.000	0.000	0.000	0.000
63	A	113	VAL	0	0.063	0.015	26.552	0.005	0.005	0.000	0.000	0.000	0.000
64	A	114	ASN	0	0.008	-0.024	25.085	0.005	0.005	0.000	0.000	0.000	0.000
65	A	115	ASP	-1	-0.812	-0.916	29.388	-0.122	-0.122	0.000	0.000	0.000	0.000
66	A	116	ILE	0	-0.020	0.005	30.511	0.005	0.005	0.000	0.000	0.000	0.000
67	A	117	ASN	0	-0.085	-0.056	32.224	0.009	0.009	0.000	0.000	0.000	0.000
68	A	118	GLU	-1	-0.968	-0.966	35.574	-0.084	-0.084	0.000	0.000	0.000	0.000
69	A	129	GLY	0	-0.047	-0.042	34.343	0.002	0.002	0.000	0.000	0.000	0.000
70	A	130	GLU	-1	-0.829	-0.894	33.404	-0.074	-0.074	0.000	0.000	0.000	0.000
71	A	131	ALA	0	0.013	0.010	33.458	0.002	0.002	0.000	0.000	0.000	0.000
72	A	132	ILE	0	-0.035	-0.011	32.822	0.000	0.000	0.000	0.000	0.000	0.000
73	A	133	PRO	0	0.047	0.038	36.088	0.004	0.004	0.000	0.000	0.000	0.000
74	A	134	ALA	0	0.012	0.010	39.315	0.002	0.002	0.000	0.000	0.000	0.000
75	A	135	GLU	-1	-0.883	-0.947	40.474	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	136	PHE	0	-0.046	-0.036	37.721	0.004	0.004	0.000	0.000	0.000	0.000
77	A	137	ARG	1	0.808	0.892	31.831	0.055	0.055	0.000	0.000	0.000	0.000
78	A	138	GLU	-1	-0.920	-0.955	34.801	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	139	LYS	1	0.790	0.892	37.437	0.031	0.031	0.000	0.000	0.000	0.000
80	A	140	LEU	0	0.015	0.012	37.367	0.002	0.002	0.000	0.000	0.000	0.000
81	A	141	ASP	-1	-0.831	-0.930	41.299	0.009	0.009	0.000	0.000	0.000	0.000
82	A	142	THR	0	-0.113	-0.057	42.660	0.003	0.003	0.000	0.000	0.000	0.000
83	A	143	ARG	1	0.853	0.914	42.675	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	144	SER	0	0.059	0.042	38.574	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	145	PHE	0	0.014	0.025	35.356	0.002	0.002	0.000	0.000	0.000	0.000
86	A	154	ALA	0	-0.045	-0.034	47.460	0.000	0.000	0.000	0.000	0.000	0.000
87	A	155	HIS	0	0.012	0.003	44.585	0.000	0.000	0.000	0.000	0.000	0.000
88	A	156	LEU	0	0.046	0.028	47.351	0.000	0.000	0.000	0.000	0.000	0.000
89	A	157	PRO	0	0.066	0.028	46.698	0.000	0.000	0.000	0.000	0.000	0.000
90	A	158	GLU	-1	-0.939	-0.971	44.354	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	159	PHE	0	0.026	-0.001	41.714	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	160	ASN	0	-0.064	-0.021	41.999	0.004	0.004	0.000	0.000	0.000	0.000
93	A	161	GLY	0	0.025	0.009	39.437	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	163	HIS	0	0.028	-0.015	30.317	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	164	VAL	0	-0.026	-0.020	32.460	0.005	0.005	0.000	0.000	0.000	0.000
96	A	165	PHE	0	-0.004	-0.002	29.401	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	166	GLY	0	0.034	0.021	28.663	0.007	0.007	0.000	0.000	0.000	0.000
98	A	167	SER	0	-0.022	-0.024	24.861	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	168	ILE	0	-0.025	-0.016	27.349	0.006	0.006	0.000	0.000	0.000	0.000
100	A	169	PRO	0	-0.020	0.015	27.361	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	170	VAL	0	-0.030	-0.015	26.675	0.000	0.000	0.000	0.000	0.000	0.000
102	A	171	ASN	0	-0.007	-0.033	27.438	0.007	0.007	0.000	0.000	0.000	0.000
103	A	172	ARG	1	0.850	0.939	18.176	0.170	0.170	0.000	0.000	0.000	0.000
104	A	173	VAL	0	-0.049	-0.035	25.659	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	174	SER	0	-0.004	-0.008	27.696	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	175	GLY	0	0.048	0.003	28.652	0.015	0.015	0.000	0.000	0.000	0.000
107	A	176	GLU	-1	-0.800	-0.871	29.708	-0.115	-0.115	0.000	0.000	0.000	0.000
108	A	177	LEU	0	0.043	0.030	28.954	0.010	0.010	0.000	0.000	0.000	0.000
109	A	178	GLN	0	-0.060	-0.033	31.632	0.000	0.000	0.000	0.000	0.000	0.000
110	A	179	ILE	0	0.077	0.050	32.115	0.008	0.008	0.000	0.000	0.000	0.000
111	A	180	THR	0	-0.006	-0.015	36.023	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	181	ALA	0	0.067	0.037	39.654	0.004	0.004	0.000	0.000	0.000	0.000
113	A	182	LYS	1	0.824	0.932	43.139	0.024	0.024	0.000	0.000	0.000	0.000
114	A	183	SER	0	-0.006	-0.022	45.215	0.000	0.000	0.000	0.000	0.000	0.000
115	A	184	LEU	0	-0.054	-0.020	47.726	0.000	0.000	0.000	0.000	0.000	0.000
116	A	185	GLY	0	0.049	0.026	50.598	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	186	TYR	0	0.034	0.007	53.750	0.001	0.001	0.000	0.000	0.000	0.000
118	A	187	VAL	0	0.015	0.016	57.017	0.001	0.001	0.000	0.000	0.000	0.000
119	A	188	ALA	0	0.028	-0.008	58.379	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	189	SER	0	-0.030	0.004	54.420	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	190	ARG	1	0.832	0.914	53.237	0.028	0.028	0.000	0.000	0.000	0.000
122	A	191	LYS	1	0.980	0.983	48.634	0.044	0.044	0.000	0.000	0.000	0.000
123	A	192	ALA	0	0.048	0.042	46.868	0.001	0.001	0.000	0.000	0.000	0.000
124	A	193	PRO	0	0.003	0.001	48.916	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	194	LEU	0	0.008	-0.012	47.544	0.000	0.000	0.000	0.000	0.000	0.000
126	A	195	GLU	-1	-0.933	-0.952	47.455	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	196	GLU	-1	-0.845	-0.917	47.199	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	197	LEU	0	-0.107	-0.042	43.380	0.000	0.000	0.000	0.000	0.000	0.000
129	A	198	LYS	1	0.882	0.945	41.513	0.041	0.041	0.000	0.000	0.000	0.000
130	A	199	PHE	0	-0.009	-0.006	37.228	0.003	0.003	0.000	0.000	0.000	0.000
131	A	200	ASN	0	0.025	0.019	36.075	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	201	HIS	0	-0.041	-0.018	30.518	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	202	VAL	0	0.026	0.011	28.796	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	203	ILE	0	-0.020	-0.005	24.891	0.009	0.009	0.000	0.000	0.000	0.000
135	A	204	ASN	0	-0.023	-0.036	25.533	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	205	GLU	-1	-0.852	-0.906	21.007	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	206	PHE	0	-0.018	-0.018	21.918	0.005	0.005	0.000	0.000	0.000	0.000
138	A	207	SER	0	-0.016	-0.016	18.360	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	208	PHE	0	0.012	-0.001	18.788	0.015	0.015	0.000	0.000	0.000	0.000
140	A	209	GLY	0	-0.008	-0.003	18.009	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	210	ASP	-1	-0.875	-0.926	16.754	0.082	0.082	0.000	0.000	0.000	0.000
142	A	211	PHE	0	0.033	0.008	15.960	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	212	TYR	0	-0.045	-0.042	9.786	0.032	0.032	0.000	0.000	0.000	0.000
144	A	213	PRO	0	-0.037	-0.036	10.252	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	214	TYR	0	-0.071	-0.047	6.756	0.194	0.194	0.000	0.000	0.000	0.000
146	A	215	ILE	0	-0.034	0.013	9.331	-0.142	-0.142	0.000	0.000	0.000	0.000
147	A	216	ASP	-1	-0.906	-0.958	12.314	-0.369	-0.369	0.000	0.000	0.000	0.000
148	A	217	ASN	0	-0.070	-0.038	14.019	-0.074	-0.074	0.000	0.000	0.000	0.000
149	A	218	PRO	0	-0.012	-0.011	16.839	0.022	0.022	0.000	0.000	0.000	0.000
150	A	219	LEU	0	-0.001	-0.016	19.337	0.014	0.014	0.000	0.000	0.000	0.000
151	A	220	ASP	-1	-0.747	-0.835	19.204	-0.117	-0.117	0.000	0.000	0.000	0.000
152	A	221	ASN	0	-0.014	-0.006	20.801	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	222	THR	0	-0.077	-0.035	23.509	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	223	ALA	0	0.052	0.018	26.069	0.013	0.013	0.000	0.000	0.000	0.000
155	A	224	GLN	0	-0.023	-0.005	29.735	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	225	PHE	0	-0.028	-0.030	32.532	0.010	0.010	0.000	0.000	0.000	0.000
157	A	226	ASN	0	0.112	0.052	36.173	0.000	0.000	0.000	0.000	0.000	0.000
158	A	227	GLN	0	-0.035	-0.023	39.378	0.005	0.005	0.000	0.000	0.000	0.000
159	A	228	ASP	-1	-0.880	-0.928	42.543	-0.061	-0.061	0.000	0.000	0.000	0.000
160	A	229	GLU	-1	-1.022	-1.008	41.375	-0.075	-0.075	0.000	0.000	0.000	0.000
161	A	230	PRO	0	0.056	0.046	41.080	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	231	LEU	0	-0.065	-0.039	41.312	0.000	0.000	0.000	0.000	0.000	0.000
163	A	232	THR	0	-0.024	-0.016	37.138	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	233	THR	0	-0.046	-0.015	36.714	0.004	0.004	0.000	0.000	0.000	0.000
165	A	234	TYR	0	0.006	0.005	32.401	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	235	VAL	0	-0.040	-0.022	31.083	0.005	0.005	0.000	0.000	0.000	0.000
167	A	236	TYR	0	0.021	0.011	26.365	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	237	TYR	0	-0.041	-0.026	26.632	0.014	0.014	0.000	0.000	0.000	0.000
169	A	238	THR	0	-0.009	-0.016	22.028	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	239	SER	0	-0.074	-0.071	20.197	0.033	0.033	0.000	0.000	0.000	0.000
171	A	240	VAL	0	-0.009	-0.011	18.355	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	241	VAL	0	-0.007	-0.005	13.382	0.001	0.001	0.000	0.000	0.000	0.000
173	A	242	PRO	0	0.021	0.031	14.720	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	243	THR	0	-0.007	-0.022	9.386	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	244	LEU	0	0.018	0.031	9.601	0.130	0.130	0.000	0.000	0.000	0.000
176	A	245	PHE	0	0.070	0.031	5.287	-0.175	-0.175	0.000	0.000	0.000	0.000
177	A	246	LYS	1	0.928	0.942	5.898	0.155	0.155	0.000	0.000	0.000	0.000
178	A	247	LYS	1	0.885	0.935	2.102	-8.110	-7.352	0.970	-0.540	-1.188	0.006
179	A	248	LEU	0	-0.047	-0.015	6.451	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	249	GLY	0	0.028	0.034	9.646	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	250	ALA	0	-0.025	-0.034	11.693	-0.081	-0.081	0.000	0.000	0.000	0.000
182	A	251	GLU	-1	-0.923	-0.969	13.867	0.305	0.305	0.000	0.000	0.000	0.000
183	A	252	VAL	0	-0.027	-0.002	12.572	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	253	ASP	-1	-0.867	-0.951	14.845	-0.118	-0.118	0.000	0.000	0.000	0.000
185	A	254	THR	0	-0.029	0.001	11.657	0.014	0.014	0.000	0.000	0.000	0.000
186	A	255	ASN	0	0.026	0.008	14.040	-0.071	-0.071	0.000	0.000	0.000	0.000
187	A	256	GLN	0	0.028	0.036	9.588	0.016	0.016	0.000	0.000	0.000	0.000
188	A	257	TYR	0	-0.025	-0.031	14.373	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	258	SER	0	-0.008	0.014	16.887	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	259	VAL	0	0.047	-0.002	18.615	0.029	0.029	0.000	0.000	0.000	0.000
191	A	260	ASN	0	-0.081	-0.022	22.282	0.000	0.000	0.000	0.000	0.000	0.000
192	A	261	ASP	-1	-0.810	-0.918	25.398	-0.190	-0.190	0.000	0.000	0.000	0.000
193	A	262	TYR	0	-0.067	-0.041	28.463	0.005	0.005	0.000	0.000	0.000	0.000
194	A	263	ARG	1	0.912	0.961	31.204	0.145	0.145	0.000	0.000	0.000	0.000
195	A	264	TYR	0	-0.046	-0.023	35.168	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	265	LEU	0	0.077	0.050	38.880	0.004	0.004	0.000	0.000	0.000	0.000
197	A	266	TYR	0	0.100	0.041	42.029	0.002	0.002	0.000	0.000	0.000	0.000
198	A	267	LYS	1	0.833	0.898	44.403	0.086	0.086	0.000	0.000	0.000	0.000
199	A	268	ASP	-1	-0.833	-0.906	43.027	-0.086	-0.086	0.000	0.000	0.000	0.000
200	A	269	VAL	0	0.027	0.011	40.928	0.001	0.001	0.000	0.000	0.000	0.000
201	A	270	ALA	0	-0.023	-0.007	43.899	0.003	0.003	0.000	0.000	0.000	0.000
202	A	271	ALA	0	-0.039	-0.026	47.104	0.003	0.003	0.000	0.000	0.000	0.000
203	A	272	LYS	1	0.793	0.884	44.287	0.078	0.078	0.000	0.000	0.000	0.000
204	A	273	GLY	0	0.072	0.049	41.965	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	274	ASP	-1	-0.884	-0.950	38.866	-0.093	-0.093	0.000	0.000	0.000	0.000
206	A	275	LYS	1	0.852	0.936	41.681	0.065	0.065	0.000	0.000	0.000	0.000
207	A	276	MET	0	-0.061	-0.011	41.728	0.003	0.003	0.000	0.000	0.000	0.000
208	A	277	PRO	0	0.026	0.009	40.731	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	278	GLY	0	0.027	0.006	38.120	0.005	0.005	0.000	0.000	0.000	0.000
210	A	279	ILE	0	-0.007	0.014	31.744	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	280	PHE	0	-0.071	-0.038	32.660	0.006	0.006	0.000	0.000	0.000	0.000
212	A	281	PHE	0	0.073	0.042	26.649	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	282	LYS	1	0.829	0.901	28.658	0.130	0.130	0.000	0.000	0.000	0.000
214	A	283	TYR	0	0.042	0.038	24.578	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	284	ASN	0	0.013	-0.005	24.136	0.020	0.020	0.000	0.000	0.000	0.000
216	A	285	PHE	0	0.040	0.018	20.751	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	286	GLU	-1	-0.868	-0.900	17.899	-0.431	-0.431	0.000	0.000	0.000	0.000
218	A	287	PRO	0	-0.024	-0.009	19.664	0.006	0.006	0.000	0.000	0.000	0.000
219	A	288	LEU	0	-0.083	-0.048	14.936	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	289	SER	0	0.067	0.011	13.054	0.027	0.027	0.000	0.000	0.000	0.000
221	A	290	ILE	0	-0.032	-0.004	7.839	-0.091	-0.091	0.000	0.000	0.000	0.000
222	A	291	VAL	0	-0.031	-0.012	7.705	0.137	0.137	0.000	0.000	0.000	0.000
223	A	292	VAL	0	0.029	0.008	2.413	-0.963	-0.860	1.375	-0.291	-1.187	-0.001
224	A	293	SER	0	0.021	0.010	2.253	-2.471	-1.710	6.201	-3.127	-3.835	-0.027

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:ILE)