FMO DATABASE

FMODB ID: YZ162

Calculation Name: 1TQJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TQJ

Chain ID: A

ChEMBL ID:

UniProt ID: P74061

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2626078.351912
FMO2-HF: Nuclear repulsion	2542460.45333
FMO2-HF: Total energy	-83617.898582
FMO2-MP2: Total energy	-83862.816565

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-210.116	-191.247	11.908	-11.769	-19.007	-0.136

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.875 / q_NPA : 0.936

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	5	ILE	0	0.003	-0.005	3.504	-4.619	-2.798	0.006	-0.880	-0.946	0.002
4	A	6	VAL	0	-0.002	0.009	5.151	2.390	2.390	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.034	-0.015	7.041	0.705	0.705	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.004	-0.005	10.753	0.162	0.162	0.000	0.000	0.000	0.000
7	A	9	PRO	0	-0.004	-0.011	12.557	0.554	0.554	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.011	0.000	16.310	0.009	0.009	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.041	0.012	18.264	0.709	0.709	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.029	-0.009	21.073	0.684	0.684	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.054	-0.032	22.458	0.532	0.532	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.055	-0.007	23.435	0.272	0.272	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.771	-0.865	25.237	-9.411	-9.411	0.000	0.000	0.000	0.000
14	A	16	PHE	0	-0.017	-0.031	24.596	-0.066	-0.066	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.103	-0.055	29.391	0.191	0.191	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.831	0.903	29.306	10.062	10.062	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.051	0.029	24.140	-0.286	-0.286	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.014	-0.009	25.628	-0.458	-0.458	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.871	-0.937	26.026	-9.873	-9.873	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.766	-0.849	24.257	-11.775	-11.775	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.039	-0.016	20.576	-0.607	-0.607	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.897	0.940	21.112	12.132	12.132	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.036	0.029	22.235	-0.287	-0.287	0.000	0.000	0.000	0.000
24	A	26	VAL	0	-0.009	-0.015	18.272	-0.313	-0.313	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.895	-0.925	17.330	-16.482	-16.482	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.944	-0.984	17.529	-12.657	-12.657	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.067	-0.018	19.421	0.045	0.045	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.006	-0.001	15.372	-0.134	-0.134	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.036	-0.006	13.448	-1.264	-1.264	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.814	-0.896	9.194	-24.699	-24.699	0.000	0.000	0.000	0.000
31	A	33	TRP	0	-0.034	-0.033	5.453	-0.170	-0.170	0.000	0.000	0.000	0.000
32	A	34	ILE	0	0.010	0.003	12.302	1.035	1.035	0.000	0.000	0.000	0.000
33	A	35	HIS	1	0.815	0.897	13.057	19.363	19.363	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.011	-0.006	15.357	1.254	1.254	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.802	-0.896	17.991	-16.965	-16.965	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.010	0.020	19.906	0.809	0.809	0.000	0.000	0.000	0.000
37	A	39	MET	0	-0.032	-0.006	22.108	-0.105	-0.105	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.692	-0.867	24.884	-11.180	-11.180	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.037	-0.015	27.876	0.437	0.437	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.824	0.914	28.907	9.848	9.848	0.000	0.000	0.000	0.000
41	A	43	PHE	0	-0.025	-0.007	21.899	0.060	0.060	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.002	-0.009	24.045	-0.155	-0.155	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.011	-0.004	27.147	0.149	0.149	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.001	-0.016	27.141	0.559	0.559	0.000	0.000	0.000	0.000
45	A	47	ILE	0	0.001	0.014	28.225	-0.270	-0.270	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.036	-0.028	23.966	0.224	0.224	0.000	0.000	0.000	0.000
47	A	49	ILE	0	0.001	-0.002	22.654	0.392	0.392	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.047	0.014	24.616	-0.381	-0.381	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.020	-0.008	23.428	-0.150	-0.150	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.030	0.020	24.489	-0.206	-0.206	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.032	0.021	23.434	0.138	0.138	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.028	-0.016	19.463	-0.258	-0.258	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.931	-0.968	21.985	-11.636	-11.636	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.012	0.000	24.410	0.081	0.081	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.012	-0.024	19.389	0.082	0.082	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.780	0.900	15.599	16.782	16.782	0.000	0.000	0.000	0.000
57	A	59	PRO	0	-0.019	-0.006	21.040	-0.380	-0.380	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.050	-0.008	22.903	0.268	0.268	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.009	-0.017	17.777	-0.291	-0.291	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.935	0.969	17.169	14.188	14.188	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.819	0.929	13.451	16.954	16.954	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.006	-0.003	9.177	1.216	1.216	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.006	0.014	12.277	0.490	0.490	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.801	-0.869	11.085	-25.606	-25.606	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.008	0.000	12.837	1.205	1.205	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.033	0.020	15.138	-0.536	-0.536	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.006	0.007	16.353	1.039	1.039	0.000	0.000	0.000	0.000
68	A	70	MET	0	-0.065	-0.031	19.205	-0.099	-0.099	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.012	-0.005	21.299	0.621	0.621	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.010	-0.014	23.251	-0.386	-0.386	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.973	-0.973	25.362	-10.671	-10.671	0.000	0.000	0.000	0.000
72	A	74	PRO	0	0.026	0.012	20.198	0.010	0.010	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.894	-0.971	21.873	-13.201	-13.201	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.920	0.978	22.815	10.383	10.383	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.015	-0.009	23.459	0.416	0.416	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.005	0.010	18.312	-0.283	-0.283	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.894	-0.951	20.250	-12.917	-12.917	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.902	-0.962	22.431	-11.706	-11.706	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.015	-0.008	19.069	0.062	0.062	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.028	0.013	18.062	-0.445	-0.445	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.836	0.923	19.065	11.968	11.968	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.028	-0.006	21.667	0.210	0.210	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.013	0.004	18.857	0.229	0.229	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.015	0.006	15.806	-0.679	-0.679	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.824	-0.915	11.525	-20.310	-20.310	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.033	-0.016	7.655	-1.954	-1.954	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.016	0.018	11.289	1.837	1.837	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.019	-0.002	11.891	-0.607	-0.607	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.036	0.014	13.626	1.455	1.455	0.000	0.000	0.000	0.000
90	A	92	HIS	1	0.790	0.872	15.772	15.105	15.105	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.053	0.032	16.109	0.277	0.277	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.724	-0.818	18.910	-14.727	-14.727	0.000	0.000	0.000	0.000
93	A	95	HIS	0	0.085	0.022	22.369	-0.064	-0.064	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.066	-0.033	25.173	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.011	0.005	21.981	0.258	0.258	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.026	-0.031	19.845	0.262	0.262	0.000	0.000	0.000	0.000
97	A	99	PRO	0	0.011	0.012	21.836	-0.472	-0.472	0.000	0.000	0.000	0.000
98	A	100	HIS	0	-0.021	-0.013	23.020	-0.119	-0.119	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.066	0.031	15.911	-0.234	-0.234	0.000	0.000	0.000	0.000
100	A	102	HIS	0	0.043	0.021	17.102	-1.010	-1.010	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.938	0.980	17.946	13.057	13.057	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.039	0.006	17.892	0.036	0.036	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.022	0.017	12.548	-0.335	-0.335	0.000	0.000	0.000	0.000
104	A	106	CYS	0	-0.029	-0.027	14.811	-1.024	-1.024	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.008	0.014	16.567	-0.243	-0.243	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.021	-0.009	13.299	0.307	0.307	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.890	0.940	8.570	28.439	28.439	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.964	-0.960	14.030	-16.504	-16.504	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.063	-0.028	17.211	0.687	0.687	0.000	0.000	0.000	0.000
110	A	112	GLY	0	-0.016	-0.003	14.529	0.245	0.245	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.832	0.935	12.747	17.714	17.714	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.936	0.973	6.167	34.849	34.849	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.040	0.014	9.837	1.989	1.989	0.000	0.000	0.000	0.000
114	A	116	GLY	0	-0.015	-0.017	9.216	-3.215	-3.215	0.000	0.000	0.000	0.000
115	A	117	ALA	0	0.034	0.021	10.657	2.332	2.332	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.032	-0.015	12.126	-1.396	-1.396	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.011	-0.003	14.375	0.999	0.999	0.000	0.000	0.000	0.000
118	A	120	ASN	0	0.022	-0.008	17.081	-0.580	-0.580	0.000	0.000	0.000	0.000
119	A	121	PRO	0	0.018	0.001	19.911	-0.205	-0.205	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.019	0.005	21.053	-0.279	-0.279	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.057	-0.045	19.703	0.515	0.515	0.000	0.000	0.000	0.000
122	A	124	PRO	0	0.027	0.037	19.696	-0.803	-0.803	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.045	-0.008	14.607	-0.301	-0.301	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.807	-0.895	17.315	-15.127	-15.127	0.000	0.000	0.000	0.000
125	A	127	PHE	0	-0.067	-0.037	18.658	0.108	0.108	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.036	-0.030	12.353	-0.397	-0.397	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.952	-0.969	14.969	-16.617	-16.617	0.000	0.000	0.000	0.000
128	A	130	TYR	0	-0.019	-0.019	17.147	-0.332	-0.332	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.012	-0.006	13.694	0.147	0.147	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.043	0.031	9.681	-1.264	-1.264	0.000	0.000	0.000	0.000
131	A	133	PRO	0	-0.008	-0.009	9.836	-2.808	-2.808	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.050	-0.022	10.318	-0.979	-0.979	0.000	0.000	0.000	0.000
133	A	135	CYS	0	-0.059	-0.016	8.819	1.956	1.956	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.818	-0.911	5.661	-41.274	-41.274	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.055	-0.024	4.213	-10.732	-10.521	-0.001	-0.025	-0.186	0.000
136	A	138	ILE	0	0.018	0.013	6.452	4.228	4.228	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.021	-0.001	9.070	-1.457	-1.457	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.024	-0.016	11.658	1.766	1.766	0.000	0.000	0.000	0.000
139	A	141	MET	0	0.014	0.045	14.032	-0.152	-0.152	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.018	-0.040	16.928	0.088	0.088	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.057	0.056	18.655	0.592	0.592	0.000	0.000	0.000	0.000
142	A	144	ASN	0	-0.038	0.010	21.151	-0.649	-0.649	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.061	0.033	23.040	0.364	0.364	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.059	-0.084	19.651	-0.138	-0.138	0.000	0.000	0.000	0.000
145	A	147	PHE	0	0.007	-0.019	20.460	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.014	0.010	23.182	0.299	0.299	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.046	0.004	25.495	0.523	0.523	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.054	-0.025	24.375	-0.249	-0.249	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.030	-0.014	24.093	-0.126	-0.126	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.001	-0.007	16.969	0.051	0.051	0.000	0.000	0.000	0.000
151	A	153	ILE	0	-0.014	0.009	21.395	0.539	0.539	0.000	0.000	0.000	0.000
152	A	154	PRO	0	0.018	-0.002	21.045	-0.724	-0.724	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.872	-0.949	21.558	-12.601	-12.601	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.045	-0.013	17.075	-0.320	-0.320	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.012	-0.005	16.651	-1.056	-1.056	0.000	0.000	0.000	0.000
156	A	158	PRO	0	-0.005	-0.016	16.747	-0.971	-0.971	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.844	0.921	16.082	16.087	16.087	0.000	0.000	0.000	0.000
158	A	160	ILE	0	0.009	0.008	11.349	-0.940	-0.940	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.936	0.971	12.342	16.868	16.868	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.000	0.004	13.914	-0.656	-0.656	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.027	0.015	9.878	-0.157	-0.157	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.892	0.943	4.783	40.565	40.638	-0.001	-0.001	-0.071	0.000
163	A	165	GLN	0	-0.010	-0.011	10.387	-1.608	-1.608	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.035	-0.007	12.964	0.056	0.056	0.000	0.000	0.000	0.000
165	A	167	CYS	0	-0.084	-0.047	7.961	-0.935	-0.935	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.878	-0.933	9.473	-30.942	-30.942	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.921	-0.955	11.040	-18.073	-18.073	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.833	0.925	11.435	22.401	22.401	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.008	0.014	10.093	0.165	0.165	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.072	-0.040	6.933	-2.051	-2.051	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.871	-0.955	2.612	-98.627	-91.578	1.050	-4.380	-3.719	-0.050
172	A	174	PRO	0	-0.014	0.010	2.039	-41.594	-38.856	4.689	-3.670	-3.756	-0.050
173	A	175	TRP	0	-0.016	-0.023	2.733	-16.880	-11.219	5.886	-2.447	-9.099	-0.038
174	A	176	ILE	0	0.007	0.005	3.648	7.170	7.285	0.016	0.025	-0.157	0.000
175	A	177	GLH	0	-0.027	-0.061	6.813	0.936	0.936	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.013	-0.010	8.763	1.489	1.489	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.866	-0.942	12.306	-17.322	-17.322	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.110	0.034	15.340	0.558	0.558	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.024	0.021	18.809	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.054	-0.005	14.233	0.387	0.387	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.920	0.942	18.064	12.692	12.692	0.000	0.000	0.000	0.000
182	A	184	PRO	0	0.063	0.029	17.942	-0.402	-0.402	0.000	0.000	0.000	0.000
183	A	185	ASN	0	0.009	0.015	18.960	-0.465	-0.465	0.000	0.000	0.000	0.000
184	A	186	ASN	0	-0.016	-0.014	19.369	-0.071	-0.071	0.000	0.000	0.000	0.000
185	A	187	THR	0	0.083	0.040	13.252	-0.432	-0.432	0.000	0.000	0.000	0.000
186	A	188	TRP	0	0.036	0.019	14.460	-1.032	-1.032	0.000	0.000	0.000	0.000
187	A	189	GLN	0	-0.032	-0.012	15.257	-0.623	-0.623	0.000	0.000	0.000	0.000
188	A	190	VAL	0	0.041	0.007	12.212	-0.241	-0.241	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.012	0.009	9.300	-1.365	-1.365	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.851	-0.906	10.893	-16.736	-16.736	0.000	0.000	0.000	0.000
191	A	193	ALA	0	-0.092	-0.044	13.195	-0.127	-0.127	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.056	0.028	9.263	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.011	0.004	7.791	-3.761	-3.761	0.000	0.000	0.000	0.000
194	A	196	ASN	0	0.015	-0.011	2.911	2.142	3.294	0.264	-0.389	-1.027	0.000
195	A	197	ALA	0	0.031	0.031	5.150	-1.419	-1.370	-0.001	-0.002	-0.046	0.000
196	A	198	ILE	0	-0.036	-0.018	7.268	1.627	1.627	0.000	0.000	0.000	0.000
197	A	199	VAL	0	0.022	0.035	10.886	0.292	0.292	0.000	0.000	0.000	0.000
198	A	200	ALA	0	-0.006	-0.011	13.780	0.764	0.764	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.074	0.035	16.899	-0.078	-0.078	0.000	0.000	0.000	0.000
200	A	202	SER	0	0.018	0.011	20.257	-0.078	-0.078	0.000	0.000	0.000	0.000
201	A	203	ALA	0	-0.049	-0.023	19.784	0.315	0.315	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.005	-0.001	17.394	0.055	0.055	0.000	0.000	0.000	0.000
203	A	205	PHE	0	0.050	0.004	19.911	0.304	0.304	0.000	0.000	0.000	0.000
204	A	206	ASN	0	-0.047	-0.014	23.529	0.404	0.404	0.000	0.000	0.000	0.000
205	A	207	ALA	0	-0.047	-0.009	23.506	0.407	0.407	0.000	0.000	0.000	0.000
206	A	208	PRO	0	0.015	0.004	25.420	0.071	0.071	0.000	0.000	0.000	0.000
207	A	209	ASN	0	0.056	0.023	23.612	-0.266	-0.266	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.034	-0.049	20.846	-0.401	-0.401	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.056	0.030	19.231	-0.592	-0.592	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.966	-0.984	18.877	-11.842	-11.842	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.004	0.008	19.784	-0.357	-0.357	0.000	0.000	0.000	0.000
212	A	214	ILE	0	0.005	-0.007	14.219	-0.681	-0.681	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.001	0.003	14.816	-1.047	-1.047	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.001	-0.010	15.725	-0.411	-0.411	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.053	-0.031	13.009	-0.089	-0.089	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.844	0.923	9.219	21.443	21.443	0.000	0.000	0.000	0.000
217	A	219	ASN	0	-0.045	-0.017	11.704	-1.771	-1.771	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.019	0.000	14.384	0.911	0.911	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.935	0.956	15.278	15.239	15.239	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.836	0.906	17.951	14.731	14.731	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)