FMO DATABASE

FMODB ID: NN5ZQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2835286.185503
FMO2-HF: Nuclear repulsion	2744126.991886
FMO2-HF: Total energy	-91159.193617
FMO2-MP2: Total energy	-91426.799858

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.
-13.372	-10.718	10.623	-5.143	-8.135	-0.026

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 : -0.058 / q_NPA : -0.036

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	-0.011	-0.010	3.786	-0.781	1.556	-0.015	-1.005	-1.317	0.004
4	A	54	GLN	0	-0.021	-0.006	5.423	0.424	0.424	0.000	0.000	0.000	0.000
5	A	55	TYR	0	0.018	0.019	9.136	0.087	0.087	0.000	0.000	0.000	0.000
6	A	56	VAL	0	-0.043	-0.027	11.929	0.045	0.045	0.000	0.000	0.000	0.000
7	A	57	VAL	0	0.004	-0.013	14.560	0.009	0.009	0.000	0.000	0.000	0.000
8	A	58	ASP	-1	-0.879	-0.916	17.273	-0.230	-0.230	0.000	0.000	0.000	0.000
9	A	59	SER	0	-0.080	-0.039	18.210	0.045	0.045	0.000	0.000	0.000	0.000
10	A	60	GLN	0	-0.055	-0.045	18.814	0.006	0.006	0.000	0.000	0.000	0.000
11	A	61	VAL	0	0.049	0.040	19.999	0.000	0.000	0.000	0.000	0.000	0.000
12	A	62	ARG	1	0.916	0.968	16.840	0.029	0.029	0.000	0.000	0.000	0.000
13	A	63	ASP	-1	-0.866	-0.936	22.842	-0.067	-0.067	0.000	0.000	0.000	0.000
14	A	64	THR	0	-0.084	-0.035	25.268	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	65	VAL	0	-0.013	-0.004	20.941	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	66	GLN	0	0.030	0.018	22.760	0.003	0.003	0.000	0.000	0.000	0.000
17	A	67	ILE	0	0.001	0.004	22.657	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	68	ASN	0	-0.010	-0.003	20.697	0.030	0.030	0.000	0.000	0.000	0.000
19	A	69	MET	0	-0.029	-0.008	23.998	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	70	ASP	-1	-0.802	-0.882	26.329	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	71	ILE	0	0.000	-0.012	27.540	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	72	TYR	0	0.031	0.029	30.186	0.008	0.008	0.000	0.000	0.000	0.000
23	A	73	VAL	0	0.028	-0.001	33.380	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	74	ASN	0	-0.070	-0.027	36.063	0.004	0.004	0.000	0.000	0.000	0.000
25	A	75	THR	0	-0.007	-0.036	39.147	0.000	0.000	0.000	0.000	0.000	0.000
26	A	76	LYS	1	0.961	0.985	40.498	0.022	0.022	0.000	0.000	0.000	0.000
27	A	77	CYS	0	0.012	0.040	37.860	0.002	0.002	0.000	0.000	0.000	0.000
28	A	78	ASP	-1	-0.864	-0.919	41.425	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	79	TRP	0	-0.045	-0.040	43.970	0.000	0.000	0.000	0.000	0.000	0.000
30	A	80	LEU	0	-0.030	-0.008	37.932	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	81	GLN	0	-0.053	-0.028	40.404	0.006	0.006	0.000	0.000	0.000	0.000
32	A	82	ILE	0	0.073	0.037	33.845	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	83	ASN	0	-0.054	-0.030	36.285	0.007	0.007	0.000	0.000	0.000	0.000
34	A	84	VAL	0	0.070	0.048	31.690	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	85	ARG	1	0.872	0.934	33.642	0.099	0.099	0.000	0.000	0.000	0.000
36	A	86	ASP	-1	-0.732	-0.831	31.667	-0.089	-0.089	0.000	0.000	0.000	0.000
37	A	87	GLN	0	-0.043	-0.030	31.204	0.000	0.000	0.000	0.000	0.000	0.000
38	A	88	THR	0	-0.132	-0.085	33.083	0.006	0.006	0.000	0.000	0.000	0.000
39	A	89	MET	0	-0.064	-0.017	34.898	0.009	0.009	0.000	0.000	0.000	0.000
40	A	90	ASP	-1	-0.908	-0.960	37.536	-0.063	-0.063	0.000	0.000	0.000	0.000
41	A	91	ARG	1	0.881	0.935	38.242	0.071	0.071	0.000	0.000	0.000	0.000
42	A	92	LYS	1	0.986	1.003	33.667	0.047	0.047	0.000	0.000	0.000	0.000
43	A	93	LEU	0	-0.029	-0.026	37.246	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	94	VAL	0	0.000	0.005	33.481	0.003	0.003	0.000	0.000	0.000	0.000
45	A	95	LEU	0	-0.076	-0.047	36.543	0.000	0.000	0.000	0.000	0.000	0.000
46	A	96	GLU	-1	-0.942	-0.982	36.469	0.000	0.000	0.000	0.000	0.000	0.000
47	A	97	GLU	-1	-0.938	-0.962	31.882	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	98	LEU	0	-0.072	-0.026	30.507	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	99	GLN	0	-0.008	0.013	33.367	0.003	0.003	0.000	0.000	0.000	0.000
50	A	100	LEU	0	-0.030	-0.030	34.735	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	101	GLU	-1	-0.914	-0.959	36.841	0.010	0.010	0.000	0.000	0.000	0.000
52	A	102	GLU	-1	-0.902	-0.971	38.281	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	103	MET	0	-0.049	-0.001	34.711	0.002	0.002	0.000	0.000	0.000	0.000
54	A	104	PRO	0	-0.053	-0.021	39.456	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	105	PHE	0	-0.006	-0.030	35.051	0.000	0.000	0.000	0.000	0.000	0.000
56	A	106	PHE	0	-0.008	-0.012	32.920	0.001	0.001	0.000	0.000	0.000	0.000
57	A	107	ILE	0	0.051	0.025	31.547	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	108	PRO	0	0.012	0.018	29.214	0.004	0.004	0.000	0.000	0.000	0.000
59	A	109	TYR	0	-0.033	-0.032	29.875	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	110	ASP	-1	-0.940	-0.968	24.609	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	111	THR	0	-0.008	0.017	24.966	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	112	LYS	1	0.868	0.931	21.470	0.245	0.245	0.000	0.000	0.000	0.000
63	A	113	VAL	0	0.088	0.024	26.700	0.004	0.004	0.000	0.000	0.000	0.000
64	A	114	ASN	0	0.007	-0.021	25.607	0.011	0.011	0.000	0.000	0.000	0.000
65	A	115	ASP	-1	-0.865	-0.931	29.519	-0.125	-0.125	0.000	0.000	0.000	0.000
66	A	116	ILE	0	-0.020	-0.007	30.162	0.005	0.005	0.000	0.000	0.000	0.000
67	A	117	ASN	0	-0.107	-0.064	32.517	0.010	0.010	0.000	0.000	0.000	0.000
68	A	118	GLU	-1	-0.945	-0.945	35.722	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	129	GLY	0	-0.044	-0.041	34.543	0.002	0.002	0.000	0.000	0.000	0.000
70	A	130	GLU	-1	-0.843	-0.923	33.581	-0.080	-0.080	0.000	0.000	0.000	0.000
71	A	131	ALA	0	0.021	0.014	33.685	0.002	0.002	0.000	0.000	0.000	0.000
72	A	132	ILE	0	-0.044	-0.022	32.942	0.001	0.001	0.000	0.000	0.000	0.000
73	A	133	PRO	0	0.051	0.036	36.243	0.005	0.005	0.000	0.000	0.000	0.000
74	A	134	ALA	0	0.005	0.002	39.463	0.002	0.002	0.000	0.000	0.000	0.000
75	A	135	GLU	-1	-0.904	-0.953	40.631	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	136	PHE	0	-0.034	-0.029	38.000	0.004	0.004	0.000	0.000	0.000	0.000
77	A	137	ARG	1	0.855	0.952	32.461	0.055	0.055	0.000	0.000	0.000	0.000
78	A	138	GLU	-1	-0.920	-0.962	34.682	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	139	LYS	1	0.779	0.895	37.561	0.031	0.031	0.000	0.000	0.000	0.000
80	A	140	LEU	0	0.016	0.008	37.657	0.002	0.002	0.000	0.000	0.000	0.000
81	A	141	ASP	-1	-0.846	-0.941	41.411	0.009	0.009	0.000	0.000	0.000	0.000
82	A	142	THR	0	-0.093	-0.050	42.759	0.003	0.003	0.000	0.000	0.000	0.000
83	A	143	ARG	1	0.843	0.915	42.737	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	144	SER	0	0.068	0.053	38.758	0.000	0.000	0.000	0.000	0.000	0.000
85	A	145	PHE	0	0.020	0.024	34.927	0.002	0.002	0.000	0.000	0.000	0.000
86	A	154	ALA	0	-0.030	-0.029	47.417	0.000	0.000	0.000	0.000	0.000	0.000
87	A	155	HIS	0	0.001	0.001	45.028	0.000	0.000	0.000	0.000	0.000	0.000
88	A	156	LEU	0	0.045	0.022	47.498	0.000	0.000	0.000	0.000	0.000	0.000
89	A	157	PRO	0	0.086	0.033	46.794	0.000	0.000	0.000	0.000	0.000	0.000
90	A	158	GLU	-1	-0.929	-0.953	44.389	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	159	PHE	0	0.026	0.006	41.745	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	160	ASN	0	-0.044	-0.002	42.088	0.005	0.005	0.000	0.000	0.000	0.000
93	A	161	GLY	0	0.030	0.020	39.512	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	163	HIS	0	0.043	0.004	30.399	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	164	VAL	0	-0.017	-0.019	32.280	0.005	0.005	0.000	0.000	0.000	0.000
96	A	165	PHE	0	-0.014	-0.005	29.407	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	166	GLY	0	0.033	0.021	28.661	0.007	0.007	0.000	0.000	0.000	0.000
98	A	167	SER	0	-0.019	-0.025	24.688	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	168	ILE	0	-0.004	-0.005	27.310	0.006	0.006	0.000	0.000	0.000	0.000
100	A	169	PRO	0	-0.022	0.008	27.277	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	170	VAL	0	-0.034	-0.015	26.594	0.001	0.001	0.000	0.000	0.000	0.000
102	A	171	ASN	0	0.002	-0.014	27.434	0.006	0.006	0.000	0.000	0.000	0.000
103	A	172	ARG	1	0.869	0.948	18.108	0.188	0.188	0.000	0.000	0.000	0.000
104	A	173	VAL	0	-0.041	-0.030	25.715	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	174	SER	0	-0.027	-0.019	27.681	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	175	GLY	0	0.061	0.008	28.571	0.015	0.015	0.000	0.000	0.000	0.000
107	A	176	GLU	-1	-0.864	-0.925	29.647	-0.120	-0.120	0.000	0.000	0.000	0.000
108	A	177	LEU	0	0.022	0.022	28.962	0.010	0.010	0.000	0.000	0.000	0.000
109	A	178	GLN	0	-0.129	-0.092	31.612	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	179	ILE	0	0.079	0.052	32.107	0.008	0.008	0.000	0.000	0.000	0.000
111	A	180	THR	0	-0.007	-0.007	36.037	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	181	ALA	0	0.062	0.030	39.672	0.004	0.004	0.000	0.000	0.000	0.000
113	A	182	LYS	1	0.863	0.944	43.161	0.026	0.026	0.000	0.000	0.000	0.000
114	A	183	SER	0	-0.042	-0.030	45.222	0.001	0.001	0.000	0.000	0.000	0.000
115	A	184	LEU	0	-0.023	-0.008	47.728	0.000	0.000	0.000	0.000	0.000	0.000
116	A	185	GLY	0	0.037	0.017	50.524	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	186	TYR	0	0.028	0.002	53.770	0.001	0.001	0.000	0.000	0.000	0.000
118	A	187	VAL	0	0.015	0.026	57.048	0.001	0.001	0.000	0.000	0.000	0.000
119	A	188	ALA	0	0.034	-0.009	58.315	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	189	SER	0	-0.020	0.010	54.370	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	190	ARG	1	0.827	0.911	52.513	0.030	0.030	0.000	0.000	0.000	0.000
122	A	191	LYS	1	0.976	0.977	48.491	0.046	0.046	0.000	0.000	0.000	0.000
123	A	192	ALA	0	0.048	0.041	46.958	0.002	0.002	0.000	0.000	0.000	0.000
124	A	193	PRO	0	0.006	0.009	48.950	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	194	LEU	0	-0.008	-0.024	47.567	0.000	0.000	0.000	0.000	0.000	0.000
126	A	195	GLU	-1	-0.942	-0.949	47.521	-0.036	-0.036	0.000	0.000	0.000	0.000
127	A	196	GLU	-1	-0.939	-0.985	47.371	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	197	LEU	0	-0.122	-0.049	43.569	0.000	0.000	0.000	0.000	0.000	0.000
129	A	198	LYS	1	0.886	0.930	41.430	0.044	0.044	0.000	0.000	0.000	0.000
130	A	199	PHE	0	-0.012	-0.007	37.221	0.003	0.003	0.000	0.000	0.000	0.000
131	A	200	ASN	0	0.032	0.028	36.150	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	201	HIS	0	-0.044	-0.004	30.417	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	202	VAL	0	0.029	0.014	29.008	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	203	ILE	0	-0.031	-0.010	24.827	0.009	0.009	0.000	0.000	0.000	0.000
135	A	204	ASN	0	-0.013	-0.031	25.622	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	205	GLU	-1	-0.827	-0.906	21.113	-0.049	-0.049	0.000	0.000	0.000	0.000
137	A	206	PHE	0	-0.020	-0.017	21.963	0.005	0.005	0.000	0.000	0.000	0.000
138	A	207	SER	0	-0.018	0.001	18.475	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	208	PHE	0	0.005	-0.002	18.764	0.015	0.015	0.000	0.000	0.000	0.000
140	A	209	GLY	0	-0.016	-0.011	17.953	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	210	ASP	-1	-0.862	-0.918	16.526	0.074	0.074	0.000	0.000	0.000	0.000
142	A	211	PHE	0	0.041	0.009	15.901	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	212	TYR	0	-0.053	-0.036	9.626	0.025	0.025	0.000	0.000	0.000	0.000
144	A	213	PRO	0	-0.028	-0.032	10.132	-0.046	-0.046	0.000	0.000	0.000	0.000
145	A	214	TYR	0	-0.077	-0.046	6.283	0.232	0.232	0.000	0.000	0.000	0.000
146	A	215	ILE	0	-0.047	0.011	9.392	-0.148	-0.148	0.000	0.000	0.000	0.000
147	A	216	ASP	-1	-0.915	-0.959	12.360	-0.380	-0.380	0.000	0.000	0.000	0.000
148	A	217	ASN	0	-0.076	-0.037	14.109	-0.081	-0.081	0.000	0.000	0.000	0.000
149	A	218	PRO	0	-0.025	-0.020	17.004	0.021	0.021	0.000	0.000	0.000	0.000
150	A	219	LEU	0	-0.020	-0.024	19.424	0.014	0.014	0.000	0.000	0.000	0.000
151	A	220	ASP	-1	-0.761	-0.846	19.146	-0.121	-0.121	0.000	0.000	0.000	0.000
152	A	221	ASN	0	-0.023	-0.002	20.913	0.004	0.004	0.000	0.000	0.000	0.000
153	A	222	THR	0	-0.106	-0.058	23.565	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	223	ALA	0	0.035	0.015	26.183	0.014	0.014	0.000	0.000	0.000	0.000
155	A	224	GLN	0	0.000	-0.001	29.938	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	225	PHE	0	-0.052	-0.044	32.639	0.010	0.010	0.000	0.000	0.000	0.000
157	A	226	ASN	0	0.116	0.059	36.285	0.001	0.001	0.000	0.000	0.000	0.000
158	A	227	GLN	0	-0.035	-0.028	39.494	0.006	0.006	0.000	0.000	0.000	0.000
159	A	228	ASP	-1	-0.879	-0.925	42.661	-0.063	-0.063	0.000	0.000	0.000	0.000
160	A	229	GLU	-1	-1.043	-1.008	41.216	-0.076	-0.076	0.000	0.000	0.000	0.000
161	A	230	PRO	0	0.056	0.039	41.171	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	231	LEU	0	-0.054	-0.038	41.389	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	232	THR	0	-0.044	-0.025	37.248	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	233	THR	0	-0.041	-0.008	36.699	0.004	0.004	0.000	0.000	0.000	0.000
165	A	234	TYR	0	0.024	0.007	32.456	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	235	VAL	0	-0.033	-0.014	31.038	0.005	0.005	0.000	0.000	0.000	0.000
167	A	236	TYR	0	0.018	-0.005	26.395	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	237	TYR	0	-0.057	-0.029	26.644	0.015	0.015	0.000	0.000	0.000	0.000
169	A	238	THR	0	-0.009	-0.015	21.996	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	239	SER	0	-0.069	-0.056	19.944	0.033	0.033	0.000	0.000	0.000	0.000
171	A	240	VAL	0	-0.002	-0.009	18.327	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	241	VAL	0	-0.007	-0.006	13.344	0.000	0.000	0.000	0.000	0.000	0.000
173	A	242	PRO	0	0.031	0.035	14.617	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	243	THR	0	0.001	-0.026	9.459	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	244	LEU	0	0.027	0.031	9.622	0.130	0.130	0.000	0.000	0.000	0.000
176	A	245	PHE	0	0.077	0.037	5.116	-0.186	-0.186	0.000	0.000	0.000	0.000
177	A	246	LYS	1	0.926	0.946	6.064	0.130	0.130	0.000	0.000	0.000	0.000
178	A	247	LYS	1	0.886	0.935	2.325	-8.661	-8.420	1.464	-0.363	-1.342	0.005
179	A	248	LEU	0	-0.052	-0.017	6.387	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	249	GLY	0	0.049	0.046	9.494	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	250	ALA	0	-0.044	-0.041	11.709	-0.084	-0.084	0.000	0.000	0.000	0.000
182	A	251	GLU	-1	-0.922	-0.971	13.935	0.307	0.307	0.000	0.000	0.000	0.000
183	A	252	VAL	0	-0.036	-0.003	12.274	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	253	ASP	-1	-0.892	-0.953	14.720	-0.126	-0.126	0.000	0.000	0.000	0.000
185	A	254	THR	0	-0.022	0.002	11.490	0.013	0.013	0.000	0.000	0.000	0.000
186	A	255	ASN	0	0.017	0.001	13.936	-0.077	-0.077	0.000	0.000	0.000	0.000
187	A	256	GLN	0	0.015	0.023	10.038	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	257	TYR	0	-0.021	-0.031	14.355	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	258	SER	0	-0.011	0.011	16.925	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	259	VAL	0	0.047	-0.002	18.653	0.029	0.029	0.000	0.000	0.000	0.000
191	A	260	ASN	0	-0.082	-0.023	22.332	0.001	0.001	0.000	0.000	0.000	0.000
192	A	261	ASP	-1	-0.807	-0.909	25.463	-0.200	-0.200	0.000	0.000	0.000	0.000
193	A	262	TYR	0	-0.070	-0.047	28.539	0.005	0.005	0.000	0.000	0.000	0.000
194	A	263	ARG	1	0.926	0.964	31.400	0.150	0.150	0.000	0.000	0.000	0.000
195	A	264	TYR	0	-0.036	-0.011	35.243	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	265	LEU	0	0.078	0.041	38.952	0.004	0.004	0.000	0.000	0.000	0.000
197	A	266	TYR	0	0.092	0.037	42.113	0.002	0.002	0.000	0.000	0.000	0.000
198	A	267	LYS	1	0.905	0.950	44.472	0.086	0.086	0.000	0.000	0.000	0.000
199	A	268	ASP	-1	-0.894	-0.949	43.130	-0.089	-0.089	0.000	0.000	0.000	0.000
200	A	269	VAL	0	0.005	-0.005	40.891	0.001	0.001	0.000	0.000	0.000	0.000
201	A	270	ALA	0	-0.043	-0.015	43.940	0.002	0.002	0.000	0.000	0.000	0.000
202	A	271	ALA	0	-0.030	-0.009	47.249	0.003	0.003	0.000	0.000	0.000	0.000
203	A	272	LYS	1	0.787	0.878	44.589	0.079	0.079	0.000	0.000	0.000	0.000
204	A	273	GLY	0	0.050	0.039	42.079	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	274	ASP	-1	-0.860	-0.936	38.542	-0.096	-0.096	0.000	0.000	0.000	0.000
206	A	275	LYS	1	0.891	0.945	41.682	0.066	0.066	0.000	0.000	0.000	0.000
207	A	276	MET	0	-0.068	-0.022	42.106	0.004	0.004	0.000	0.000	0.000	0.000
208	A	277	PRO	0	0.026	0.015	40.778	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	278	GLY	0	0.025	0.003	38.157	0.005	0.005	0.000	0.000	0.000	0.000
210	A	279	ILE	0	-0.004	0.015	31.790	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	280	PHE	0	-0.066	-0.034	32.678	0.006	0.006	0.000	0.000	0.000	0.000
212	A	281	PHE	0	0.072	0.039	26.592	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	282	LYS	1	0.905	0.952	28.730	0.139	0.139	0.000	0.000	0.000	0.000
214	A	283	TYR	0	0.035	0.033	24.482	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	284	ASN	0	0.009	-0.004	24.067	0.019	0.019	0.000	0.000	0.000	0.000
216	A	285	PHE	0	0.029	0.009	20.824	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	286	GLU	-1	-0.875	-0.919	17.527	-0.463	-0.463	0.000	0.000	0.000	0.000
218	A	287	PRO	0	-0.012	0.001	19.560	0.005	0.005	0.000	0.000	0.000	0.000
219	A	288	LEU	0	-0.057	-0.035	14.627	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	289	SER	0	0.065	0.026	13.111	0.049	0.049	0.000	0.000	0.000	0.000
221	A	290	ILE	0	-0.014	0.000	7.667	-0.087	-0.087	0.000	0.000	0.000	0.000
222	A	291	VAL	0	-0.032	-0.012	7.567	0.137	0.137	0.000	0.000	0.000	0.000
223	A	292	VAL	0	0.042	0.017	2.314	-0.898	-0.896	1.568	-0.336	-1.234	-0.002
224	A	293	SER	0	0.017	0.002	2.246	-2.549	-2.475	7.606	-3.439	-4.242	-0.033

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