FMO DATABASE

FMODB ID: MNL4Z

Calculation Name: 3CTK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CTK

Chain ID: A

ChEMBL ID:

UniProt ID: Q8W4U4

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	OptAll
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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3286212.004554
FMO2-HF: Nuclear repulsion	3190229.6836
FMO2-HF: Total energy	-95982.320953
FMO2-MP2: Total energy	-96267.399301

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:1:TYR)

Summations of interaction energy for fragment #1(A:1: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.
-42.419	-29.608	27.467	-14.432	-25.844	-0.068

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.091 / q_NPA : -0.071

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	3	THR	0	-0.031	-0.019	3.549	-1.866	-0.367	0.012	-0.677	-0.833	0.002
4	A	4	VAL	0	0.033	0.036	6.094	0.455	0.455	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.010	-0.031	9.474	-0.009	-0.009	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.001	0.007	12.347	0.042	0.042	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.016	-0.019	15.705	0.031	0.031	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.001	-0.002	18.463	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.026	-0.017	20.964	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.878	-0.905	21.056	-0.181	-0.181	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.000	-0.005	21.933	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.021	-0.034	22.901	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.824	-0.898	19.194	-0.241	-0.241	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.085	-0.048	18.508	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.023	-0.002	18.522	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.016	-0.013	17.657	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.015	0.009	11.825	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.034	-0.004	13.976	-0.084	-0.084	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.008	-0.011	15.196	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.834	-0.924	12.605	-0.546	-0.546	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.055	-0.024	9.349	-0.147	-0.147	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.688	0.810	11.246	0.250	0.250	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.046	-0.028	13.282	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.825	-0.878	7.158	-1.839	-1.839	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.015	-0.012	9.196	-0.117	-0.117	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.021	0.003	11.011	0.044	0.044	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.795	0.878	6.406	1.701	1.701	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.005	-0.001	12.364	0.017	0.017	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.040	-0.030	15.526	0.013	0.013	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.007	0.009	19.027	0.013	0.013	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.004	-0.004	21.039	0.024	0.024	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.067	-0.016	24.120	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.028	-0.016	25.296	0.012	0.012	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.004	0.020	22.290	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.064	0.020	17.257	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.030	-0.007	17.229	0.034	0.034	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.030	0.022	12.817	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.001	-0.001	10.735	0.061	0.061	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.011	0.001	12.418	0.023	0.023	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.024	-0.017	10.966	0.068	0.068	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.005	0.003	6.144	0.139	0.139	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.007	0.011	7.121	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.764	-0.886	3.634	-2.362	-1.545	0.001	-0.328	-0.489	-0.001
44	A	44	ASP	-1	-0.827	-0.887	1.666	-19.878	-26.311	16.345	-5.679	-4.232	-0.057
45	A	45	LYS	1	0.828	0.889	2.916	0.441	2.775	1.454	-1.022	-2.766	-0.010
46	A	46	ARG	1	0.833	0.909	2.544	0.320	1.825	0.484	-0.554	-1.435	-0.004
47	A	47	PHE	0	-0.005	-0.004	2.575	-3.947	-0.044	4.157	-1.972	-6.088	0.020
48	A	48	VAL	0	0.033	0.027	2.689	-6.872	-3.950	1.352	-1.662	-2.612	-0.021
49	A	49	LEU	0	-0.053	-0.031	2.532	-0.018	1.305	0.916	-0.418	-1.821	0.000
50	A	50	VAL	0	0.034	0.008	5.146	-0.131	-0.114	-0.001	-0.001	-0.015	0.000
51	A	51	ASP	-1	-0.821	-0.884	8.406	-0.639	-0.639	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.016	0.011	10.698	0.025	0.025	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.001	0.000	14.334	0.035	0.035	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.017	0.013	17.049	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.009	-0.029	20.685	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.086	-0.057	23.613	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.876	0.937	20.891	0.064	0.064	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.801	0.899	19.049	0.030	0.030	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.008	-0.006	12.638	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.029	-0.016	12.936	0.050	0.050	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.824	0.897	7.256	0.774	0.774	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.026	0.006	8.990	0.184	0.184	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.003	0.004	6.317	-0.221	-0.221	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.020	0.007	6.460	0.150	0.150	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.736	-0.833	6.455	-0.342	-0.342	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.002	-0.009	5.651	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.085	-0.051	8.408	0.066	0.066	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.849	-0.933	10.976	-0.116	-0.116	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.014	0.022	11.518	0.046	0.046	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.029	-0.004	12.561	0.022	0.022	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.016	0.015	11.032	0.040	0.040	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.037	-0.019	8.163	0.031	0.031	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.026	-0.011	10.723	0.063	0.063	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.037	-0.009	9.784	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.002	-0.004	8.344	0.083	0.083	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.764	-0.871	10.768	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.779	0.883	14.268	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	78	TRP	0	0.009	-0.012	17.151	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.887	-0.935	19.791	0.121	0.121	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.021	0.030	20.999	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.943	0.959	17.636	-0.210	-0.210	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.817	-0.887	12.530	0.060	0.060	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.752	0.837	13.832	-0.106	-0.106	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.000	0.009	10.001	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.009	-0.002	11.871	0.010	0.010	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.011	-0.002	7.514	0.027	0.027	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.004	0.012	12.861	-0.078	-0.078	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.788	-0.887	14.663	0.285	0.285	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.761	0.839	16.396	-0.201	-0.201	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.004	0.032	11.224	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.029	0.010	8.803	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.052	0.022	9.300	0.219	0.219	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.006	0.017	3.872	0.001	0.203	0.001	-0.043	-0.160	0.000
94	A	94	ALA	0	0.036	0.014	5.057	1.361	1.454	-0.001	-0.001	-0.091	0.000
95	A	95	THR	0	0.039	0.008	6.091	0.397	0.397	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.080	-0.044	7.286	-0.254	-0.254	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.829	0.906	2.823	-3.302	-1.700	0.960	-0.787	-1.775	0.007
98	A	98	LEU	0	0.009	0.031	2.771	-4.247	-1.467	1.784	-1.330	-3.234	-0.004
99	A	99	PHE	0	0.014	0.013	3.648	-0.468	-0.351	0.004	0.049	-0.170	0.000
100	A	100	PRO	0	0.063	0.045	4.312	-0.141	-0.011	-0.001	-0.007	-0.123	0.000
101	A	101	GLY	0	0.013	0.005	7.098	-0.194	-0.194	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.027	-0.009	9.762	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.006	0.000	11.696	0.072	0.072	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.048	-0.006	14.316	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.806	0.874	7.151	-1.103	-1.103	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.009	0.000	14.056	-0.041	-0.041	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.001	0.006	14.408	0.036	0.036	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.007	0.000	16.226	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.012	-0.014	18.806	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.000	0.001	20.105	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.778	-0.868	18.553	0.111	0.111	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.058	0.009	17.437	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.070	-0.038	18.383	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.025	-0.045	20.180	0.018	0.018	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.007	0.012	23.550	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.922	0.979	22.892	-0.064	-0.064	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.019	0.019	19.397	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.024	0.012	23.912	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.067	-0.034	27.249	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.033	-0.011	24.648	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.006	-0.013	25.499	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.835	0.914	27.140	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.009	0.001	28.345	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.764	-0.876	28.608	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.843	0.894	24.082	0.062	0.062	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.806	0.890	27.612	0.024	0.024	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.872	-0.947	30.461	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.021	0.005	24.889	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.842	-0.915	28.407	-0.053	-0.053	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.012	0.001	22.948	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.064	0.005	24.185	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.004	0.009	21.996	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.032	0.014	23.396	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.825	0.913	25.370	0.061	0.061	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.037	0.021	17.759	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.726	-0.841	21.388	-0.089	-0.089	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.022	-0.010	22.643	0.013	0.013	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.057	-0.040	21.656	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.042	0.022	17.517	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.736	-0.848	20.549	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.012	0.015	23.640	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.049	-0.032	18.548	0.014	0.014	0.000	0.000	0.000	0.000
143	A	143	HIS	0	-0.004	0.002	16.649	0.032	0.032	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.011	0.006	19.602	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.772	0.890	21.463	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.029	0.015	22.232	0.012	0.012	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.007	-0.010	18.712	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.049	0.033	22.600	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.036	0.001	22.746	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.044	0.045	23.602	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.801	-0.895	24.454	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.010	0.011	18.338	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.011	0.002	20.101	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.820	0.887	22.082	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.027	0.014	15.002	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.011	-0.013	14.005	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.014	-0.004	18.495	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.041	0.014	20.688	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.002	0.000	14.807	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.001	-0.002	15.453	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.030	-0.047	16.928	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.016	0.000	18.979	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.003	0.024	12.596	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.012	-0.003	13.343	-0.039	-0.039	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.803	-0.866	14.975	-0.182	-0.182	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.019	0.020	17.843	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.051	0.029	14.400	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.817	0.891	16.258	0.214	0.214	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.007	-0.009	18.311	0.012	0.012	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.938	0.953	21.652	0.218	0.218	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.059	-0.027	23.179	0.012	0.012	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.004	-0.002	21.915	0.011	0.011	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.757	-0.863	20.307	-0.267	-0.267	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.000	-0.020	22.265	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.795	-0.853	26.005	-0.095	-0.095	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.004	0.000	21.842	0.012	0.012	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.020	-0.019	23.860	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.866	-0.928	26.075	-0.106	-0.106	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.713	0.827	28.422	0.113	0.113	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.035	-0.012	25.969	0.008	0.008	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.032	-0.003	22.590	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.006	-0.006	26.006	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.042	0.025	28.936	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.096	-0.057	28.739	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.032	0.030	25.628	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.864	0.945	29.226	0.040	0.040	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.012	0.011	26.494	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.042	0.006	28.632	0.007	0.007	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.017	0.001	30.284	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.840	0.941	29.359	0.120	0.120	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.025	-0.006	25.146	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.030	0.008	26.316	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.023	-0.003	27.549	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.023	0.012	25.054	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.763	-0.862	22.404	-0.107	-0.107	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.057	-0.019	23.434	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.011	-0.006	25.535	0.008	0.008	0.000	0.000	0.000	0.000
198	A	198	TRP	0	0.011	0.014	15.812	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLY	0	-0.003	-0.002	21.729	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.836	-0.926	22.596	-0.124	-0.124	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.025	-0.004	25.270	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.006	0.000	21.594	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.849	-0.913	22.946	-0.203	-0.203	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.023	-0.003	25.392	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.017	0.010	25.665	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	HIS	1	0.849	0.921	20.884	0.257	0.257	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.848	0.925	26.336	0.105	0.105	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.037	-0.022	29.487	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.062	-0.022	27.957	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.017	-0.019	30.005	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.034	0.006	31.191	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	THR	0	0.009	0.009	31.879	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.020	-0.015	34.998	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.008	-0.001	30.940	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.015	0.012	34.371	0.008	0.008	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.038	0.003	34.563	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.010	0.013	34.712	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.012	0.021	29.496	0.003	0.003	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.035	-0.036	33.385	0.006	0.006	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.012	0.025	29.931	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.025	-0.004	32.656	0.006	0.006	0.000	0.000	0.000	0.000
222	A	223	SER	0	-0.022	-0.033	33.096	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	224	PRO	0	0.017	-0.017	32.967	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.037	-0.036	34.458	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.026	-0.017	36.525	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.805	-0.851	37.541	-0.057	-0.057	0.000	0.000	0.000	0.000
227	A	228	PRO	0	-0.004	-0.016	37.732	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	229	TRP	0	-0.019	-0.014	30.199	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.002	-0.001	35.464	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.026	0.003	32.155	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	ASN	0	0.033	-0.001	34.982	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	233	LYS	1	0.922	0.959	35.322	0.098	0.098	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.082	0.045	29.207	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	235	SER	0	0.005	-0.007	31.139	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	236	GLN	0	-0.027	-0.008	33.455	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.027	0.016	27.758	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	SER	0	0.027	0.005	27.056	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.006	-0.004	26.734	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.760	-0.865	26.614	-0.147	-0.147	0.000	0.000	0.000	0.000
240	A	241	MET	0	-0.023	0.000	22.257	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.006	0.004	19.880	0.006	0.006	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.039	-0.012	14.250	-0.025	-0.025	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.019	0.007	18.481	0.029	0.029	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.852	0.915	17.194	0.176	0.176	0.000	0.000	0.000	0.000
245	A	246	PHE	0	0.035	0.023	14.867	0.033	0.033	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.887	0.934	17.828	0.248	0.248	0.000	0.000	0.000	0.000
247	A	248	SER	0	0.028	0.029	20.971	-0.014	-0.014	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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