FMO DATABASE

FMODB ID: 98RZ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3274447.368072
FMO2-HF: Nuclear repulsion	3178465.173385
FMO2-HF: Total energy	-95982.194687
FMO2-MP2: Total energy	-96267.227996

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.
-40.602	-27.34	26.024	-13.762	-25.525	-0.071

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 : -0.108 / q_NPA : -0.073

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	-0.028	-0.028	3.602	-1.563	0.046	0.000	-0.735	-0.874	0.002
4	A	4	VAL	0	0.021	0.034	6.218	0.380	0.380	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.006	-0.024	9.414	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.011	0.009	12.302	0.052	0.052	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.014	-0.014	15.547	0.026	0.026	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.013	-0.016	18.543	0.013	0.013	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.012	-0.009	21.091	0.020	0.020	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.904	-0.933	21.003	-0.222	-0.222	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.021	0.003	21.950	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.010	-0.015	22.886	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.835	-0.915	19.313	-0.261	-0.261	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.100	-0.059	18.518	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.022	0.001	18.674	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.008	-0.003	17.828	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.005	0.006	11.814	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.017	-0.004	14.132	-0.077	-0.077	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.035	-0.024	15.191	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.861	-0.943	12.504	-0.552	-0.552	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.060	-0.027	9.318	-0.134	-0.134	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.709	0.816	11.108	0.244	0.244	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.012	0.005	12.798	0.032	0.032	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.827	-0.888	6.960	-1.612	-1.612	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.045	-0.017	8.948	-0.122	-0.122	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.031	-0.016	10.897	0.053	0.053	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.837	0.917	6.585	1.385	1.385	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.007	0.003	12.590	0.024	0.024	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.035	-0.026	15.676	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.000	0.001	19.270	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.004	0.000	21.109	0.021	0.021	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.075	-0.019	24.021	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.036	-0.020	25.035	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.017	0.025	22.277	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.060	0.023	17.262	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.028	-0.009	17.159	0.029	0.029	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.022	0.020	12.739	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.006	-0.001	10.737	0.060	0.060	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.021	-0.015	11.984	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.015	-0.015	10.774	0.026	0.026	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.013	0.008	5.931	0.089	0.089	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.000	0.010	6.917	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.730	-0.872	3.608	-2.184	-1.412	0.000	-0.306	-0.466	-0.001
44	A	44	ASP	-1	-0.849	-0.907	1.705	-19.707	-24.331	14.134	-5.145	-4.365	-0.054
45	A	45	LYS	1	0.841	0.897	2.776	0.321	2.518	1.916	-1.096	-3.017	-0.012
46	A	46	ARG	1	0.819	0.897	2.274	0.757	1.931	1.294	-0.623	-1.845	-0.006
47	A	47	PHE	0	-0.003	-0.002	2.398	-4.894	-0.795	4.376	-2.216	-6.259	0.021
48	A	48	VAL	0	0.034	0.029	2.536	-6.531	-3.869	2.621	-1.871	-3.413	-0.024
49	A	49	LEU	0	-0.045	-0.028	2.688	-0.004	1.305	0.469	-0.289	-1.489	0.000
50	A	50	VAL	0	0.043	0.016	5.104	-0.226	-0.211	-0.001	-0.001	-0.013	0.000
51	A	51	ASP	-1	-0.854	-0.900	8.810	-0.695	-0.695	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.022	0.013	10.902	0.028	0.028	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.002	-0.001	14.531	0.031	0.031	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.023	0.021	17.183	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.003	-0.034	20.801	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.094	-0.064	23.703	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.882	0.927	20.941	0.098	0.098	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.805	0.907	19.277	0.054	0.054	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.012	-0.008	12.887	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.033	-0.016	13.273	0.049	0.049	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.847	0.905	7.331	0.795	0.795	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.014	-0.001	9.590	0.200	0.200	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.002	0.009	6.452	-0.217	-0.217	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.008	0.001	6.460	0.090	0.090	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.747	-0.833	6.653	-0.141	-0.141	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.017	-0.009	5.648	-0.106	-0.106	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.089	-0.054	8.424	0.025	0.025	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.852	-0.946	10.730	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.002	0.005	11.422	0.039	0.039	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.022	0.008	12.453	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.020	0.023	11.191	0.076	0.076	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.030	-0.023	8.139	0.031	0.031	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.026	-0.005	11.046	0.047	0.047	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.030	-0.005	10.124	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.005	-0.007	8.605	0.099	0.099	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.744	-0.862	11.251	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.817	0.895	14.540	0.040	0.040	0.000	0.000	0.000	0.000
78	A	78	TRP	0	0.020	-0.001	17.251	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.899	-0.942	20.085	0.086	0.086	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.007	0.013	21.093	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.907	0.955	17.626	-0.152	-0.152	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.828	-0.897	12.419	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.770	0.856	13.991	-0.076	-0.076	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.024	0.004	10.385	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.008	0.008	12.137	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	PHE	0	-0.004	-0.015	7.706	0.020	0.020	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.005	0.010	13.073	-0.077	-0.077	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.787	-0.891	14.698	0.303	0.303	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.753	0.840	16.474	-0.216	-0.216	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.005	0.033	11.153	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.027	0.005	8.595	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.073	0.030	9.616	0.182	0.182	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.005	0.006	3.913	0.010	0.194	0.000	-0.037	-0.147	0.000
94	A	94	ALA	0	0.034	0.017	5.207	1.317	1.391	-0.001	0.000	-0.072	0.000
95	A	95	THR	0	0.010	0.002	6.388	0.311	0.311	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.061	-0.034	7.423	-0.210	-0.210	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.831	0.894	3.194	-3.071	-1.713	0.228	-0.489	-1.097	0.003
98	A	98	LEU	0	0.009	0.035	2.615	-2.712	-0.529	0.989	-0.947	-2.225	0.000
99	A	99	PHE	0	-0.010	0.003	3.911	-0.470	-0.327	0.000	-0.003	-0.141	0.000
100	A	100	PRO	0	0.061	0.030	4.513	-0.154	-0.047	-0.001	-0.004	-0.102	0.000
101	A	101	GLY	0	0.016	0.006	7.365	-0.206	-0.206	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.036	-0.001	10.071	-0.095	-0.095	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.024	-0.003	12.019	0.073	0.073	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.032	0.008	14.860	0.013	0.013	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.818	0.880	7.489	-1.044	-1.044	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.011	0.001	14.337	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.005	0.009	14.686	0.048	0.048	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.007	-0.007	16.635	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.007	-0.005	19.009	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.014	0.009	20.039	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.787	-0.875	18.463	0.131	0.131	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.048	0.000	17.655	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.059	-0.029	18.606	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.044	-0.040	20.544	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.006	0.007	23.963	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.944	0.981	23.035	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.017	0.022	19.653	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.028	0.014	23.924	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.086	-0.045	27.397	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.037	0.000	24.847	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.007	-0.015	25.720	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.833	0.910	27.457	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.003	0.004	28.543	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.798	-0.889	28.951	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.867	0.903	24.283	0.048	0.048	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.803	0.889	28.049	0.018	0.018	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.881	-0.937	31.166	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.008	0.006	25.169	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.884	-0.943	28.060	-0.057	-0.057	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.004	0.006	23.092	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.048	-0.005	23.953	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.014	0.005	21.807	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.031	0.018	23.444	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.851	0.921	25.586	0.064	0.064	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.025	0.016	17.798	0.010	0.010	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.726	-0.835	21.700	-0.116	-0.116	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.032	-0.015	22.836	0.012	0.012	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.055	-0.041	21.892	0.011	0.011	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.034	0.015	17.851	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.742	-0.838	20.906	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.025	0.010	23.842	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.037	-0.024	18.582	0.015	0.015	0.000	0.000	0.000	0.000
143	A	143	HIS	0	-0.019	-0.005	16.923	0.033	0.033	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.014	0.001	19.745	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.795	0.901	21.544	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.033	0.018	22.493	0.012	0.012	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.009	-0.010	18.991	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.036	0.022	22.934	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.037	0.003	23.126	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.054	0.041	23.952	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.803	-0.899	24.795	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.011	0.007	18.743	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.005	0.008	20.508	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.828	0.893	22.410	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.029	0.019	15.304	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.011	-0.010	14.264	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.011	-0.005	18.782	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.027	0.012	21.075	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.002	-0.003	14.896	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.008	-0.007	15.782	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.032	-0.048	17.130	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.008	0.014	18.902	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.007	0.023	12.466	-0.033	-0.033	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.026	0.001	13.422	-0.039	-0.039	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.801	-0.864	15.055	-0.148	-0.148	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.018	0.023	17.998	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.047	0.027	14.525	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.809	0.900	16.139	0.165	0.165	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.002	-0.004	18.385	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.992	0.983	21.775	0.211	0.211	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.041	-0.031	23.234	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.010	-0.009	22.097	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.778	-0.868	20.653	-0.255	-0.255	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.008	-0.026	22.417	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.770	-0.830	26.016	-0.090	-0.090	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.009	-0.005	21.826	0.011	0.011	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.020	-0.012	23.598	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.912	-0.952	25.847	-0.114	-0.114	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.755	0.842	28.461	0.103	0.103	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.063	-0.024	25.975	0.008	0.008	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.022	0.004	22.776	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.020	-0.008	26.126	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.025	0.023	28.932	0.010	0.010	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.078	-0.042	28.605	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.036	0.020	25.531	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.890	0.960	28.812	0.039	0.039	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.000	0.011	26.795	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.040	0.014	28.934	0.008	0.008	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.035	0.000	30.498	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.828	0.933	29.270	0.108	0.108	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.022	-0.008	25.233	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.034	0.009	26.235	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.021	-0.005	27.385	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.027	0.013	25.119	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.776	-0.861	22.378	-0.094	-0.094	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.060	-0.019	23.350	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.017	-0.014	25.734	0.008	0.008	0.000	0.000	0.000	0.000
198	A	198	TRP	0	0.020	0.024	15.643	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.004	-0.010	21.700	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.839	-0.926	22.551	-0.092	-0.092	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.012	-0.006	25.281	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.009	-0.010	21.657	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.862	-0.922	23.080	-0.156	-0.156	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.018	0.000	25.319	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.027	0.011	25.491	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	HIS	1	0.856	0.931	20.748	0.212	0.212	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.851	0.927	26.196	0.084	0.084	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.051	-0.024	29.442	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.057	-0.013	27.870	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.031	-0.015	29.902	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.013	-0.010	31.151	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	THR	0	0.043	0.025	32.110	0.002	0.002	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.011	-0.014	34.823	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	ILE	0	-0.007	0.015	31.016	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	ASN	0	0.013	0.012	34.424	0.006	0.006	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.037	-0.003	34.303	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.007	0.013	34.612	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.000	0.015	29.607	0.003	0.003	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.033	-0.027	33.546	0.003	0.003	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.002	0.011	30.183	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.016	-0.002	32.747	0.005	0.005	0.000	0.000	0.000	0.000
222	A	223	SER	0	0.015	0.014	33.123	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	224	PRO	0	0.028	-0.013	33.123	0.003	0.003	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.059	-0.052	34.703	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.034	-0.025	36.650	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.838	-0.874	37.682	-0.048	-0.048	0.000	0.000	0.000	0.000
227	A	228	PRO	0	-0.004	-0.020	37.878	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	229	TRP	0	-0.035	-0.015	30.590	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.002	-0.003	35.771	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.006	0.011	32.196	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	232	ASN	0	0.024	-0.005	35.144	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	LYS	1	0.915	0.956	35.379	0.085	0.085	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.089	0.045	29.360	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.014	-0.014	31.225	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	236	GLN	0	-0.017	-0.008	33.331	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.057	0.028	27.961	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	SER	0	0.010	0.000	27.432	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.012	-0.006	26.726	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.773	-0.868	26.778	-0.128	-0.128	0.000	0.000	0.000	0.000
240	A	241	MET	0	-0.043	-0.010	22.450	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.012	0.003	19.809	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.042	-0.020	14.276	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.022	0.004	18.583	0.024	0.024	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.875	0.934	17.210	0.136	0.136	0.000	0.000	0.000	0.000
245	A	246	PHE	0	0.029	0.025	14.804	0.024	0.024	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.947	0.957	17.606	0.181	0.181	0.000	0.000	0.000	0.000
247	A	248	SER	0	0.000	0.019	20.630	-0.005	-0.005	0.000	0.000	0.000	0.000

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