FMO DATABASE

FMODB ID: 4JV9N

Calculation Name: 1Y9U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y9U

Chain ID: A

ChEMBL ID:

UniProt ID: Q7VXW9

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	317
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4557112.410926
FMO2-HF: Nuclear repulsion	4438313.479267
FMO2-HF: Total energy	-118798.931659
FMO2-MP2: Total energy	-119151.149132

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:6:ASP)

Summations of interaction energy for fragment #1(A:6:ASP)

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.
-74.855	-69.649	0.016	-2.752	-2.47	0.007

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.914 / q_NPA : -0.962

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	8	VAL	0	0.003	0.001	3.788	-2.672	-0.064	-0.029	-1.572	-1.007	0.003
4	A	9	SER	0	0.006	0.011	7.175	-1.317	-1.317	0.000	0.000	0.000	0.000
5	A	10	LEU	0	-0.032	-0.011	10.058	-1.124	-1.124	0.000	0.000	0.000	0.000
6	A	11	TYR	0	-0.040	-0.053	13.361	-0.243	-0.243	0.000	0.000	0.000	0.000
7	A	12	THR	0	0.002	-0.005	16.475	-0.641	-0.641	0.000	0.000	0.000	0.000
8	A	13	THR	0	0.050	0.040	19.512	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	14	ARG	1	0.787	0.876	22.304	-12.311	-12.311	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.852	-0.935	22.013	12.114	12.114	0.000	0.000	0.000	0.000
11	A	16	PRO	0	0.068	0.023	19.056	0.086	0.086	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.889	0.939	19.468	-13.967	-13.967	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.007	0.004	22.792	-0.151	-0.151	0.000	0.000	0.000	0.000
14	A	19	ILE	0	0.029	0.004	17.843	-0.077	-0.077	0.000	0.000	0.000	0.000
15	A	20	GLN	0	-0.065	-0.034	14.219	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	21	PRO	0	0.068	0.033	16.634	0.702	0.702	0.000	0.000	0.000	0.000
17	A	22	LEU	0	0.016	0.017	16.677	0.428	0.428	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.001	0.011	13.341	0.659	0.659	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.839	-0.911	12.159	19.411	19.411	0.000	0.000	0.000	0.000
20	A	25	ALA	0	-0.051	-0.021	12.683	0.744	0.744	0.000	0.000	0.000	0.000
21	A	26	PHE	0	0.052	0.024	8.020	0.485	0.485	0.000	0.000	0.000	0.000
22	A	27	ALA	0	0.024	0.028	8.051	1.415	1.415	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.887	0.951	8.130	-15.590	-15.590	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.941	-0.968	10.170	18.832	18.832	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.074	-0.063	7.181	1.367	1.367	0.000	0.000	0.000	0.000
26	A	31	GLY	0	-0.001	0.004	5.486	2.188	2.188	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.096	-0.024	3.133	3.649	4.594	0.035	-0.438	-0.542	0.000
28	A	33	LYS	1	0.855	0.901	4.131	-44.969	-44.171	0.000	-0.329	-0.469	0.001
29	A	34	VAL	0	0.020	-0.002	6.039	1.353	1.353	0.000	0.000	0.000	0.000
30	A	35	ASN	0	-0.057	-0.027	6.902	-1.399	-1.399	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.009	-0.016	10.563	-0.213	-0.213	0.000	0.000	0.000	0.000
32	A	37	VAL	0	-0.024	-0.007	13.428	-0.560	-0.560	0.000	0.000	0.000	0.000
33	A	38	PHE	0	-0.023	-0.009	16.118	-0.327	-0.327	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.053	-0.034	19.254	-0.128	-0.128	0.000	0.000	0.000	0.000
35	A	40	LYS	1	0.923	0.959	21.936	-12.435	-12.435	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-0.830	-0.914	25.536	10.060	10.060	0.000	0.000	0.000	0.000
37	A	42	GLY	0	-0.002	0.002	25.756	0.293	0.293	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.011	-0.016	19.499	0.320	0.320	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.002	0.003	22.395	0.491	0.491	0.000	0.000	0.000	0.000
40	A	45	GLU	-1	-0.830	-0.919	23.924	11.134	11.134	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.845	0.918	16.841	-15.625	-15.625	0.000	0.000	0.000	0.000
42	A	47	VAL	0	0.011	-0.001	18.044	0.389	0.389	0.000	0.000	0.000	0.000
43	A	48	ARG	1	0.892	0.937	20.123	-10.798	-10.798	0.000	0.000	0.000	0.000
44	A	49	ALA	0	-0.057	-0.016	22.857	0.007	0.007	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.773	-0.831	16.568	17.238	17.238	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.002	0.015	18.672	0.491	0.491	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.880	-0.972	18.203	15.478	15.478	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.868	0.928	14.424	-17.893	-17.893	0.000	0.000	0.000	0.000
49	A	54	SER	0	0.008	0.001	13.949	1.148	1.148	0.000	0.000	0.000	0.000
50	A	55	PRO	0	0.003	-0.015	10.361	0.683	0.683	0.000	0.000	0.000	0.000
51	A	56	ALA	0	-0.029	0.006	10.665	1.478	1.478	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.702	-0.852	8.500	30.000	30.000	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.049	-0.022	11.963	-1.095	-1.095	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.001	0.015	14.756	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	60	MET	0	0.017	0.006	18.099	-0.487	-0.487	0.000	0.000	0.000	0.000
56	A	61	THR	0	0.029	-0.006	20.296	-0.296	-0.296	0.000	0.000	0.000	0.000
57	A	62	VAL	0	-0.032	-0.033	23.955	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.775	-0.835	27.521	9.049	9.049	0.000	0.000	0.000	0.000
59	A	64	ILE	0	0.017	0.002	29.192	0.254	0.254	0.000	0.000	0.000	0.000
60	A	65	GLY	0	0.002	-0.006	30.144	0.113	0.113	0.000	0.000	0.000	0.000
61	A	66	ASN	0	0.036	0.006	27.447	-0.062	-0.062	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.040	-0.011	23.981	0.334	0.334	0.000	0.000	0.000	0.000
63	A	68	ILE	0	-0.011	-0.013	26.326	0.246	0.246	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.883	-0.934	28.814	9.774	9.774	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.055	-0.023	22.137	0.189	0.189	0.000	0.000	0.000	0.000
66	A	71	VAL	0	-0.055	-0.024	24.697	0.253	0.253	0.000	0.000	0.000	0.000
67	A	72	ASN	0	-0.019	-0.019	25.948	0.071	0.071	0.000	0.000	0.000	0.000
68	A	73	GLY	0	-0.038	-0.013	27.061	-0.206	-0.206	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.001	0.002	25.035	0.119	0.119	0.000	0.000	0.000	0.000
70	A	75	VAL	0	-0.002	0.000	20.645	0.437	0.437	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.003	-0.008	19.695	0.677	0.677	0.000	0.000	0.000	0.000
72	A	77	GLN	0	0.003	0.012	15.160	-0.515	-0.515	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.811	0.905	20.024	-11.166	-11.166	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.064	-0.022	16.714	0.900	0.900	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.038	0.010	19.503	-0.745	-0.745	0.000	0.000	0.000	0.000
76	A	81	SER	0	0.003	-0.032	18.612	0.436	0.436	0.000	0.000	0.000	0.000
77	A	82	GLN	0	0.040	0.022	20.609	-0.119	-0.119	0.000	0.000	0.000	0.000
78	A	83	THR	0	0.000	0.004	18.388	-0.723	-0.723	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.021	-0.004	18.018	-0.448	-0.448	0.000	0.000	0.000	0.000
80	A	85	ASP	-1	-0.858	-0.915	21.935	11.270	11.270	0.000	0.000	0.000	0.000
81	A	86	SER	0	-0.095	-0.055	24.378	-0.531	-0.531	0.000	0.000	0.000	0.000
82	A	87	VAL	0	-0.040	0.001	22.848	-0.352	-0.352	0.000	0.000	0.000	0.000
83	A	88	VAL	0	0.004	0.006	24.071	-0.354	-0.354	0.000	0.000	0.000	0.000
84	A	89	PRO	0	0.037	0.020	26.836	-0.120	-0.120	0.000	0.000	0.000	0.000
85	A	90	ALA	0	0.045	0.011	30.048	0.135	0.135	0.000	0.000	0.000	0.000
86	A	91	ASN	0	-0.055	-0.025	31.502	0.250	0.250	0.000	0.000	0.000	0.000
87	A	92	LEU	0	-0.016	-0.024	29.529	-0.090	-0.090	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.839	0.907	26.341	-10.573	-10.573	0.000	0.000	0.000	0.000
89	A	94	GLY	0	-0.004	0.019	26.746	-0.429	-0.429	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.010	-0.013	27.159	0.215	0.215	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.840	-0.913	25.679	11.164	11.164	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.095	0.051	22.638	0.432	0.432	0.000	0.000	0.000	0.000
93	A	98	SER	0	-0.078	-0.051	21.849	0.482	0.482	0.000	0.000	0.000	0.000
94	A	99	TRP	0	0.004	0.002	22.881	0.303	0.303	0.000	0.000	0.000	0.000
95	A	100	TYR	0	-0.004	-0.021	21.498	-0.203	-0.203	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.011	0.003	23.876	0.255	0.255	0.000	0.000	0.000	0.000
97	A	102	LEU	0	-0.011	-0.003	20.046	0.241	0.241	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.017	-0.009	24.197	0.024	0.024	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.005	-0.004	27.331	-0.094	-0.094	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.838	0.904	29.847	-9.758	-9.758	0.000	0.000	0.000	0.000
101	A	106	ASP	-1	-0.777	-0.879	33.445	8.214	8.214	0.000	0.000	0.000	0.000
102	A	107	ARG	1	0.763	0.859	36.928	-7.626	-7.626	0.000	0.000	0.000	0.000
103	A	108	VAL	0	-0.038	-0.021	39.980	-0.129	-0.129	0.000	0.000	0.000	0.000
104	A	109	LEU	0	0.009	0.005	42.669	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	110	TYR	0	-0.053	-0.043	40.394	0.046	0.046	0.000	0.000	0.000	0.000
106	A	111	VAL	0	0.006	-0.008	46.590	-0.116	-0.116	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.747	-0.890	49.791	5.814	5.814	0.000	0.000	0.000	0.000
108	A	113	LYS	1	0.871	0.938	50.419	-5.789	-5.789	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.862	-0.917	51.661	5.658	5.658	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.014	-0.004	54.145	-0.117	-0.117	0.000	0.000	0.000	0.000
111	A	116	LYS	1	0.921	0.962	54.647	-5.343	-5.343	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.008	-0.009	52.067	-0.060	-0.060	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.881	-0.928	51.540	5.848	5.848	0.000	0.000	0.000	0.000
114	A	119	SER	0	-0.038	-0.018	49.519	0.120	0.120	0.000	0.000	0.000	0.000
115	A	120	PHE	0	0.017	-0.004	48.853	-0.093	-0.093	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.897	0.950	48.747	-5.887	-5.887	0.000	0.000	0.000	0.000
117	A	122	TYR	0	0.016	-0.003	42.259	-0.056	-0.056	0.000	0.000	0.000	0.000
118	A	123	GLY	0	0.035	0.017	48.784	-0.054	-0.054	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.785	-0.904	52.110	5.796	5.796	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.038	-0.017	49.315	-0.085	-0.085	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.014	-0.004	53.009	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.839	-0.893	55.627	5.174	5.174	0.000	0.000	0.000	0.000
123	A	128	PRO	0	0.031	-0.001	58.440	0.025	0.025	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.855	0.930	58.215	-5.398	-5.398	0.000	0.000	0.000	0.000
125	A	130	TRP	0	-0.029	-0.018	55.563	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	131	LYS	1	0.956	0.981	57.920	-5.000	-5.000	0.000	0.000	0.000	0.000
127	A	132	GLY	0	-0.029	-0.011	58.844	-0.069	-0.069	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.889	0.949	56.889	-5.264	-5.264	0.000	0.000	0.000	0.000
129	A	134	VAL	0	0.010	0.014	51.428	0.102	0.102	0.000	0.000	0.000	0.000
130	A	135	CYS	0	-0.072	-0.018	49.637	-0.044	-0.044	0.000	0.000	0.000	0.000
131	A	136	ILE	0	-0.015	-0.012	46.087	0.115	0.115	0.000	0.000	0.000	0.000
132	A	137	ARG	1	0.886	0.964	38.585	-7.779	-7.779	0.000	0.000	0.000	0.000
133	A	138	SER	0	-0.019	-0.047	44.053	0.014	0.014	0.000	0.000	0.000	0.000
134	A	139	GLY	0	0.025	0.001	44.212	0.164	0.164	0.000	0.000	0.000	0.000
135	A	140	GLN	0	0.025	0.012	43.201	0.230	0.230	0.000	0.000	0.000	0.000
136	A	141	HIS	0	-0.039	0.004	36.812	0.140	0.140	0.000	0.000	0.000	0.000
137	A	142	PRO	0	0.071	0.023	35.710	-0.087	-0.087	0.000	0.000	0.000	0.000
138	A	143	TYR	0	-0.017	-0.028	34.271	0.130	0.130	0.000	0.000	0.000	0.000
139	A	144	ASN	0	0.003	-0.008	38.572	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	145	THR	0	0.073	0.041	39.643	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	146	ALA	0	0.003	-0.001	37.111	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	147	LEU	0	0.002	0.004	39.144	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	148	VAL	0	0.015	0.002	41.942	-0.116	-0.116	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.010	0.011	40.304	-0.111	-0.111	0.000	0.000	0.000	0.000
145	A	150	ALA	0	-0.007	-0.007	40.456	-0.040	-0.040	0.000	0.000	0.000	0.000
146	A	151	MET	0	-0.033	-0.014	42.205	-0.126	-0.126	0.000	0.000	0.000	0.000
147	A	152	ILE	0	-0.029	-0.001	45.004	-0.139	-0.139	0.000	0.000	0.000	0.000
148	A	153	ALA	0	-0.025	-0.012	42.588	-0.091	-0.091	0.000	0.000	0.000	0.000
149	A	154	HIS	1	0.720	0.858	42.330	-7.220	-7.220	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.821	-0.924	46.607	6.339	6.339	0.000	0.000	0.000	0.000
151	A	156	GLY	0	0.025	0.033	48.918	-0.157	-0.157	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.000	-0.016	50.041	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.932	-0.952	51.009	5.437	5.437	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.027	0.011	52.619	-0.061	-0.061	0.000	0.000	0.000	0.000
155	A	160	THR	0	0.014	-0.013	47.814	0.024	0.024	0.000	0.000	0.000	0.000
156	A	161	GLU	-1	-0.746	-0.844	51.086	5.727	5.727	0.000	0.000	0.000	0.000
157	A	162	LYS	1	0.945	0.971	53.205	-5.344	-5.344	0.000	0.000	0.000	0.000
158	A	163	TRP	0	-0.008	-0.008	47.379	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	164	LEU	0	0.017	0.007	48.187	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	165	ARG	1	0.844	0.906	52.281	-5.602	-5.602	0.000	0.000	0.000	0.000
161	A	166	GLY	0	0.009	0.009	55.863	-0.073	-0.073	0.000	0.000	0.000	0.000
162	A	167	VAL	0	0.016	0.000	50.588	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.829	0.911	53.754	-5.684	-5.684	0.000	0.000	0.000	0.000
164	A	169	ALA	0	-0.059	-0.026	54.644	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	170	ASN	0	-0.034	-0.042	55.803	-0.184	-0.184	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.063	-0.017	51.717	0.031	0.031	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.006	0.013	54.817	-0.098	-0.098	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.802	0.890	48.014	-6.396	-6.396	0.000	0.000	0.000	0.000
169	A	174	LYS	1	0.942	0.986	49.989	-6.173	-6.173	0.000	0.000	0.000	0.000
170	A	175	ALA	0	0.033	0.026	48.471	0.075	0.075	0.000	0.000	0.000	0.000
171	A	176	ALA	0	-0.036	-0.029	46.967	0.060	0.060	0.000	0.000	0.000	0.000
172	A	177	GLY	0	0.048	0.036	45.330	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	178	GLY	0	-0.033	-0.047	41.986	0.153	0.153	0.000	0.000	0.000	0.000
174	A	179	ASP	-1	-0.722	-0.859	39.733	7.613	7.613	0.000	0.000	0.000	0.000
175	A	180	ARG	1	0.965	0.976	36.086	-8.304	-8.304	0.000	0.000	0.000	0.000
176	A	181	ASP	-1	-0.798	-0.887	42.731	6.832	6.832	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.005	0.013	45.452	-0.161	-0.161	0.000	0.000	0.000	0.000
178	A	183	ALA	0	0.006	0.005	45.057	-0.116	-0.116	0.000	0.000	0.000	0.000
179	A	184	ARG	1	0.801	0.892	46.921	-6.548	-6.548	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.745	-0.858	48.721	6.086	6.086	0.000	0.000	0.000	0.000
181	A	186	ILE	0	-0.012	0.002	48.806	-0.108	-0.108	0.000	0.000	0.000	0.000
182	A	187	LEU	0	-0.045	-0.016	50.047	-0.106	-0.106	0.000	0.000	0.000	0.000
183	A	188	GLY	0	-0.043	-0.022	52.422	-0.103	-0.103	0.000	0.000	0.000	0.000
184	A	189	GLY	0	-0.006	-0.001	54.849	-0.108	-0.108	0.000	0.000	0.000	0.000
185	A	190	ILE	0	-0.064	-0.023	54.027	-0.077	-0.077	0.000	0.000	0.000	0.000
186	A	192	ASP	-1	-0.802	-0.891	54.400	5.490	5.490	0.000	0.000	0.000	0.000
187	A	193	ILE	0	-0.024	-0.021	50.859	0.091	0.091	0.000	0.000	0.000	0.000
188	A	194	GLY	0	0.053	0.014	48.691	-0.062	-0.062	0.000	0.000	0.000	0.000
189	A	195	LEU	0	-0.055	-0.006	44.728	0.086	0.086	0.000	0.000	0.000	0.000
190	A	196	ALA	0	0.005	-0.009	42.088	0.026	0.026	0.000	0.000	0.000	0.000
191	A	197	ASN	0	-0.003	0.010	36.055	-0.133	-0.133	0.000	0.000	0.000	0.000
192	A	198	ALA	0	0.045	0.040	37.111	-0.065	-0.065	0.000	0.000	0.000	0.000
193	A	199	TYR	0	0.069	0.022	33.277	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	200	TYR	0	-0.064	-0.022	35.228	0.087	0.087	0.000	0.000	0.000	0.000
195	A	201	VAL	0	0.035	0.020	37.537	-0.087	-0.087	0.000	0.000	0.000	0.000
196	A	202	GLY	0	0.030	0.023	35.704	-0.081	-0.081	0.000	0.000	0.000	0.000
197	A	203	HIS	0	-0.044	-0.036	31.801	-0.161	-0.161	0.000	0.000	0.000	0.000
198	A	204	MET	0	-0.080	-0.036	36.416	-0.115	-0.115	0.000	0.000	0.000	0.000
199	A	205	LYS	1	0.865	0.913	40.004	-6.992	-6.992	0.000	0.000	0.000	0.000
200	A	206	ASN	0	-0.064	-0.030	35.726	-0.195	-0.195	0.000	0.000	0.000	0.000
201	A	207	ALA	0	-0.040	0.007	37.922	0.098	0.098	0.000	0.000	0.000	0.000
202	A	208	GLU	-1	-0.911	-0.951	39.450	7.500	7.500	0.000	0.000	0.000	0.000
203	A	209	PRO	0	0.020	-0.005	41.463	-0.092	-0.092	0.000	0.000	0.000	0.000
204	A	210	GLY	0	0.031	0.014	45.048	0.019	0.019	0.000	0.000	0.000	0.000
205	A	211	THR	0	-0.022	-0.006	41.384	0.022	0.022	0.000	0.000	0.000	0.000
206	A	212	ASP	-1	-0.761	-0.894	44.763	6.328	6.328	0.000	0.000	0.000	0.000
207	A	213	ALA	0	-0.005	0.002	40.916	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	214	ARG	1	0.893	0.954	42.163	-7.088	-7.088	0.000	0.000	0.000	0.000
209	A	215	LYS	1	0.848	0.924	44.022	-6.303	-6.303	0.000	0.000	0.000	0.000
210	A	216	TRP	0	-0.035	-0.041	44.050	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	217	GLY	0	0.022	0.006	43.691	-0.027	-0.027	0.000	0.000	0.000	0.000
212	A	218	ASP	-1	-0.880	-0.924	44.554	6.679	6.679	0.000	0.000	0.000	0.000
213	A	219	ALA	0	-0.036	-0.004	47.371	-0.119	-0.119	0.000	0.000	0.000	0.000
214	A	220	ILE	0	-0.030	-0.003	44.091	-0.086	-0.086	0.000	0.000	0.000	0.000
215	A	221	LYS	1	0.795	0.888	46.137	-5.893	-5.893	0.000	0.000	0.000	0.000
216	A	222	VAL	0	-0.010	-0.011	41.558	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	223	VAL	0	0.021	0.027	44.812	-0.043	-0.043	0.000	0.000	0.000	0.000
218	A	224	ARG	1	0.900	0.937	37.166	-7.823	-7.823	0.000	0.000	0.000	0.000
219	A	225	PRO	0	-0.041	-0.005	43.924	-0.078	-0.078	0.000	0.000	0.000	0.000
220	A	226	THR	0	-0.017	0.006	44.088	0.156	0.156	0.000	0.000	0.000	0.000
221	A	227	PHE	0	0.033	0.002	42.170	-0.142	-0.142	0.000	0.000	0.000	0.000
222	A	228	ALA	0	0.000	-0.005	46.825	0.012	0.012	0.000	0.000	0.000	0.000
223	A	229	THR	0	-0.010	-0.004	46.328	-0.079	-0.079	0.000	0.000	0.000	0.000
224	A	230	ALA	0	0.004	0.004	47.892	-0.038	-0.038	0.000	0.000	0.000	0.000
225	A	231	LYS	1	0.932	0.970	49.457	-6.076	-6.076	0.000	0.000	0.000	0.000
226	A	232	ASP	-1	-0.913	-0.955	45.865	6.474	6.474	0.000	0.000	0.000	0.000
227	A	233	GLY	0	0.010	0.013	44.882	0.189	0.189	0.000	0.000	0.000	0.000
228	A	234	GLY	0	0.002	-0.020	41.685	0.029	0.029	0.000	0.000	0.000	0.000
229	A	235	THR	0	-0.029	-0.033	39.880	-0.101	-0.101	0.000	0.000	0.000	0.000
230	A	236	HIS	0	-0.013	-0.006	38.447	0.163	0.163	0.000	0.000	0.000	0.000
231	A	237	VAL	0	0.012	-0.002	34.096	0.020	0.020	0.000	0.000	0.000	0.000
232	A	238	ASN	0	0.010	0.017	32.684	0.244	0.244	0.000	0.000	0.000	0.000
233	A	239	ILE	0	0.012	-0.004	27.841	-0.026	-0.026	0.000	0.000	0.000	0.000
234	A	240	SER	0	-0.044	-0.013	25.432	0.138	0.138	0.000	0.000	0.000	0.000
235	A	241	GLY	0	0.061	0.007	23.841	-0.178	-0.178	0.000	0.000	0.000	0.000
236	A	242	ALA	0	-0.005	-0.005	18.994	0.256	0.256	0.000	0.000	0.000	0.000
237	A	243	ALA	0	0.047	0.027	19.458	-0.504	-0.504	0.000	0.000	0.000	0.000
238	A	244	VAL	0	-0.007	0.008	14.194	0.661	0.661	0.000	0.000	0.000	0.000
239	A	245	ALA	0	0.046	0.015	14.813	-1.072	-1.072	0.000	0.000	0.000	0.000
240	A	246	ALA	0	-0.025	-0.017	16.080	0.803	0.803	0.000	0.000	0.000	0.000
241	A	247	HIS	0	-0.008	0.005	15.656	0.444	0.444	0.000	0.000	0.000	0.000
242	A	248	ALA	0	-0.072	-0.012	11.705	1.025	1.025	0.000	0.000	0.000	0.000
243	A	249	PRO	0	-0.002	0.014	8.362	-0.058	-0.058	0.000	0.000	0.000	0.000
244	A	250	ASN	0	-0.036	-0.020	4.857	7.088	7.195	-0.001	-0.004	-0.102	0.000
245	A	251	LYS	1	0.933	0.947	7.392	-19.583	-19.583	0.000	0.000	0.000	0.000
246	A	252	ALA	0	0.010	-0.003	8.156	-1.295	-1.295	0.000	0.000	0.000	0.000
247	A	253	ASN	0	0.034	0.005	3.654	-7.413	-6.665	0.011	-0.409	-0.350	0.003
248	A	254	ALA	0	0.026	0.019	8.102	-1.834	-1.834	0.000	0.000	0.000	0.000
249	A	255	VAL	0	-0.020	-0.008	11.170	-1.731	-1.731	0.000	0.000	0.000	0.000
250	A	256	LYS	1	0.930	0.976	6.465	-36.268	-36.268	0.000	0.000	0.000	0.000
251	A	257	LEU	0	-0.005	0.007	10.647	-1.473	-1.473	0.000	0.000	0.000	0.000
252	A	258	LEU	0	-0.012	-0.014	12.199	-1.414	-1.414	0.000	0.000	0.000	0.000
253	A	259	GLU	-1	-0.792	-0.875	14.938	16.319	16.319	0.000	0.000	0.000	0.000
254	A	260	TYR	0	-0.046	-0.036	13.419	-1.144	-1.144	0.000	0.000	0.000	0.000
255	A	261	LEU	0	-0.010	0.009	15.387	-1.059	-1.059	0.000	0.000	0.000	0.000
256	A	262	VAL	0	0.004	0.009	17.793	-0.913	-0.913	0.000	0.000	0.000	0.000
257	A	263	SER	0	-0.010	-0.020	17.881	-0.745	-0.745	0.000	0.000	0.000	0.000
258	A	264	GLU	-1	-0.797	-0.908	20.002	10.860	10.860	0.000	0.000	0.000	0.000
259	A	265	PRO	0	0.018	0.011	19.119	-0.324	-0.324	0.000	0.000	0.000	0.000
260	A	266	ALA	0	0.010	0.021	17.670	-0.227	-0.227	0.000	0.000	0.000	0.000
261	A	267	GLN	0	-0.003	-0.017	19.644	-0.839	-0.839	0.000	0.000	0.000	0.000
262	A	268	THR	0	-0.030	-0.031	22.919	-0.551	-0.551	0.000	0.000	0.000	0.000
263	A	269	LEU	0	-0.027	-0.012	19.891	-0.372	-0.372	0.000	0.000	0.000	0.000
264	A	270	TYR	0	-0.005	-0.028	20.831	-0.083	-0.083	0.000	0.000	0.000	0.000
265	A	271	ALA	0	-0.046	-0.013	23.093	-0.218	-0.218	0.000	0.000	0.000	0.000
266	A	272	GLN	0	-0.032	-0.035	26.632	-0.379	-0.379	0.000	0.000	0.000	0.000
267	A	273	ALA	0	-0.007	0.019	24.591	-0.329	-0.329	0.000	0.000	0.000	0.000
268	A	274	ASN	0	-0.080	-0.051	26.744	-0.328	-0.328	0.000	0.000	0.000	0.000
269	A	275	TYR	0	0.005	-0.002	29.356	-0.288	-0.288	0.000	0.000	0.000	0.000
270	A	276	GLU	-1	-0.769	-0.814	28.045	10.367	10.367	0.000	0.000	0.000	0.000
271	A	277	TYR	0	0.032	0.008	30.708	-0.106	-0.106	0.000	0.000	0.000	0.000
272	A	278	PRO	0	0.027	0.016	26.999	0.200	0.200	0.000	0.000	0.000	0.000
273	A	279	VAL	0	-0.036	-0.021	25.082	-0.362	-0.362	0.000	0.000	0.000	0.000
274	A	280	ARG	1	0.832	0.930	23.244	-11.996	-11.996	0.000	0.000	0.000	0.000
275	A	281	ALA	0	-0.003	-0.011	26.972	-0.220	-0.220	0.000	0.000	0.000	0.000
276	A	282	GLY	0	0.000	-0.008	28.723	0.211	0.211	0.000	0.000	0.000	0.000
277	A	283	VAL	0	0.005	0.026	25.953	0.150	0.150	0.000	0.000	0.000	0.000
278	A	284	LYS	1	0.937	0.970	28.703	-9.082	-9.082	0.000	0.000	0.000	0.000
279	A	285	LEU	0	0.018	0.010	29.562	0.236	0.236	0.000	0.000	0.000	0.000
280	A	286	ASP	-1	-0.717	-0.866	31.860	8.643	8.643	0.000	0.000	0.000	0.000
281	A	287	ALA	0	-0.022	-0.014	33.104	-0.170	-0.170	0.000	0.000	0.000	0.000
282	A	288	VAL	0	0.028	0.028	36.661	-0.224	-0.224	0.000	0.000	0.000	0.000
283	A	289	VAL	0	0.015	0.022	33.565	-0.164	-0.164	0.000	0.000	0.000	0.000
284	A	290	ALA	0	-0.051	-0.030	36.271	-0.118	-0.118	0.000	0.000	0.000	0.000
285	A	291	SER	0	-0.082	-0.052	37.692	-0.215	-0.215	0.000	0.000	0.000	0.000
286	A	292	PHE	0	-0.024	-0.025	37.494	-0.150	-0.150	0.000	0.000	0.000	0.000
287	A	293	GLY	0	0.020	0.029	41.050	-0.136	-0.136	0.000	0.000	0.000	0.000
288	A	294	PRO	0	-0.025	-0.021	40.036	0.199	0.199	0.000	0.000	0.000	0.000
289	A	295	LEU	0	-0.012	-0.001	35.118	-0.120	-0.120	0.000	0.000	0.000	0.000
290	A	296	LYS	1	0.934	0.987	38.618	-7.180	-7.180	0.000	0.000	0.000	0.000
291	A	297	VAL	0	0.031	0.008	34.660	-0.076	-0.076	0.000	0.000	0.000	0.000
292	A	298	ASP	-1	-0.813	-0.896	37.958	7.487	7.487	0.000	0.000	0.000	0.000
293	A	299	THR	0	0.008	-0.005	37.757	0.178	0.178	0.000	0.000	0.000	0.000
294	A	300	LEU	0	-0.032	0.000	38.179	0.105	0.105	0.000	0.000	0.000	0.000
295	A	301	PRO	0	0.028	0.010	35.188	0.212	0.212	0.000	0.000	0.000	0.000
296	A	302	VAL	0	0.045	0.025	31.624	-0.135	-0.135	0.000	0.000	0.000	0.000
297	A	303	ALA	0	0.012	0.006	32.656	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	304	GLU	-1	-0.789	-0.899	34.158	7.689	7.689	0.000	0.000	0.000	0.000
299	A	305	ILE	0	-0.051	-0.013	35.621	-0.201	-0.201	0.000	0.000	0.000	0.000
300	A	306	ALA	0	0.005	-0.007	33.726	-0.121	-0.121	0.000	0.000	0.000	0.000
301	A	307	LYS	1	0.802	0.912	35.853	-7.707	-7.707	0.000	0.000	0.000	0.000
302	A	308	TYR	0	0.016	0.009	38.497	-0.175	-0.175	0.000	0.000	0.000	0.000
303	A	309	ARG	1	0.755	0.844	34.408	-8.769	-8.769	0.000	0.000	0.000	0.000
304	A	310	LYS	1	0.968	0.989	39.950	-7.368	-7.368	0.000	0.000	0.000	0.000
305	A	311	GLN	0	0.075	0.035	41.826	-0.038	-0.038	0.000	0.000	0.000	0.000
306	A	312	ALA	0	0.005	-0.003	42.619	-0.170	-0.170	0.000	0.000	0.000	0.000
307	A	313	SER	0	-0.030	-0.032	42.256	-0.117	-0.117	0.000	0.000	0.000	0.000
308	A	314	GLU	-1	-0.863	-0.942	44.345	6.734	6.734	0.000	0.000	0.000	0.000
309	A	315	LEU	0	-0.038	-0.019	47.324	-0.185	-0.185	0.000	0.000	0.000	0.000
310	A	316	VAL	0	-0.031	-0.022	45.752	-0.160	-0.160	0.000	0.000	0.000	0.000
311	A	317	ASP	-1	-0.877	-0.941	48.285	6.325	6.325	0.000	0.000	0.000	0.000
312	A	318	LYS	1	0.819	0.911	49.973	-5.896	-5.896	0.000	0.000	0.000	0.000
313	A	319	VAL	0	-0.063	-0.030	51.695	-0.152	-0.152	0.000	0.000	0.000	0.000
314	A	320	GLY	0	0.030	0.016	53.034	-0.107	-0.107	0.000	0.000	0.000	0.000
315	A	321	PHE	0	-0.023	-0.004	48.677	-0.075	-0.075	0.000	0.000	0.000	0.000
316	A	322	ASP	-1	-0.740	-0.840	47.521	6.616	6.616	0.000	0.000	0.000	0.000
317	A	323	ASN	0	-0.046	-0.017	51.079	0.049	0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)