FMO DATABASE

FMODB ID: KGL93

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4554917.759131
FMO2-HF: Nuclear repulsion	4436119.954104
FMO2-HF: Total energy	-118797.805027
FMO2-MP2: Total energy	-119149.921421

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.
-77.162	-72.381	0.018	-2.458	-2.343	0.005

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 : -0.916 / q_NPA : -0.966

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	0.005	0.007	3.658	-2.768	-0.411	-0.029	-1.383	-0.946	0.002
4	A	9	SER	0	0.000	0.004	6.960	-1.344	-1.344	0.000	0.000	0.000	0.000
5	A	10	LEU	0	-0.028	-0.012	9.901	-1.226	-1.226	0.000	0.000	0.000	0.000
6	A	11	TYR	0	-0.044	-0.048	13.222	-0.208	-0.208	0.000	0.000	0.000	0.000
7	A	12	THR	0	0.006	-0.006	16.319	-0.735	-0.735	0.000	0.000	0.000	0.000
8	A	13	THR	0	0.064	0.041	19.359	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	14	ARG	1	0.766	0.872	22.145	-12.267	-12.267	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.858	-0.938	21.903	12.151	12.151	0.000	0.000	0.000	0.000
11	A	16	PRO	0	0.075	0.019	18.923	0.061	0.061	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.893	0.943	19.443	-14.239	-14.239	0.000	0.000	0.000	0.000
13	A	18	LEU	0	-0.015	0.003	22.792	-0.169	-0.169	0.000	0.000	0.000	0.000
14	A	19	ILE	0	0.025	0.009	17.896	-0.097	-0.097	0.000	0.000	0.000	0.000
15	A	20	GLN	0	-0.065	-0.038	14.381	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	21	PRO	0	0.062	0.027	16.573	0.713	0.713	0.000	0.000	0.000	0.000
17	A	22	LEU	0	0.016	0.019	16.245	0.406	0.406	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.006	0.000	13.277	0.585	0.585	0.000	0.000	0.000	0.000
19	A	24	ASP	-1	-0.847	-0.915	12.094	19.665	19.665	0.000	0.000	0.000	0.000
20	A	25	ALA	0	-0.049	-0.023	12.635	0.709	0.709	0.000	0.000	0.000	0.000
21	A	26	PHE	0	0.044	0.021	7.949	0.392	0.392	0.000	0.000	0.000	0.000
22	A	27	ALA	0	0.031	0.029	7.993	1.262	1.262	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.887	0.951	8.094	-15.676	-15.676	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.943	-0.968	10.151	18.297	18.297	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.085	-0.065	7.065	1.274	1.274	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.001	0.005	5.484	1.773	1.773	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.091	-0.021	3.067	3.413	4.336	0.039	-0.428	-0.534	-0.001
28	A	33	LYS	1	0.935	0.966	4.105	-49.734	-49.013	0.000	-0.298	-0.424	0.001
29	A	34	VAL	0	0.015	-0.005	6.025	1.319	1.319	0.000	0.000	0.000	0.000
30	A	35	ASN	0	-0.077	-0.033	6.917	-2.093	-2.093	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.005	-0.010	10.540	-0.388	-0.388	0.000	0.000	0.000	0.000
32	A	37	VAL	0	-0.013	-0.005	13.418	-0.525	-0.525	0.000	0.000	0.000	0.000
33	A	38	PHE	0	-0.018	-0.008	16.058	-0.352	-0.352	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.055	-0.034	19.167	-0.094	-0.094	0.000	0.000	0.000	0.000
35	A	40	LYS	1	0.926	0.960	21.840	-12.728	-12.728	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-0.844	-0.936	25.444	10.114	10.114	0.000	0.000	0.000	0.000
37	A	42	GLY	0	0.000	0.020	25.641	0.313	0.313	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.011	-0.014	19.391	0.347	0.347	0.000	0.000	0.000	0.000
39	A	44	LEU	0	0.017	0.009	22.222	0.502	0.502	0.000	0.000	0.000	0.000
40	A	45	GLU	-1	-0.902	-0.963	23.738	11.164	11.164	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.879	0.945	16.879	-15.911	-15.911	0.000	0.000	0.000	0.000
42	A	47	VAL	0	0.006	-0.001	17.971	0.413	0.413	0.000	0.000	0.000	0.000
43	A	48	ARG	1	0.960	0.971	19.952	-10.931	-10.931	0.000	0.000	0.000	0.000
44	A	49	ALA	0	-0.060	-0.016	22.683	0.007	0.007	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.810	-0.874	16.698	17.673	17.673	0.000	0.000	0.000	0.000
46	A	51	GLY	0	-0.005	0.011	18.553	0.524	0.524	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.892	-0.964	18.026	15.611	15.611	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.874	0.931	14.025	-19.525	-19.525	0.000	0.000	0.000	0.000
49	A	54	SER	0	-0.002	0.007	13.838	1.303	1.303	0.000	0.000	0.000	0.000
50	A	55	PRO	0	0.013	-0.009	10.418	0.753	0.753	0.000	0.000	0.000	0.000
51	A	56	ALA	0	-0.029	0.000	10.488	1.489	1.489	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.696	-0.850	8.213	30.333	30.333	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.042	-0.020	11.697	-1.206	-1.206	0.000	0.000	0.000	0.000
54	A	59	LEU	0	-0.005	0.010	14.493	0.037	0.037	0.000	0.000	0.000	0.000
55	A	60	MET	0	0.013	0.011	17.862	-0.443	-0.443	0.000	0.000	0.000	0.000
56	A	61	THR	0	0.027	-0.003	20.076	-0.284	-0.284	0.000	0.000	0.000	0.000
57	A	62	VAL	0	-0.039	-0.038	23.747	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.784	-0.863	27.311	9.113	9.113	0.000	0.000	0.000	0.000
59	A	64	ILE	0	0.018	-0.007	28.949	0.251	0.251	0.000	0.000	0.000	0.000
60	A	65	GLY	0	-0.008	-0.009	29.878	0.107	0.107	0.000	0.000	0.000	0.000
61	A	66	ASN	0	0.055	0.024	27.171	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.034	-0.010	23.497	0.343	0.343	0.000	0.000	0.000	0.000
63	A	68	ILE	0	-0.025	-0.018	26.052	0.241	0.241	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.889	-0.935	28.538	9.849	9.849	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.054	-0.026	21.783	0.196	0.196	0.000	0.000	0.000	0.000
66	A	71	VAL	0	-0.050	-0.021	24.325	0.266	0.266	0.000	0.000	0.000	0.000
67	A	72	ASN	0	-0.009	-0.016	25.660	0.149	0.149	0.000	0.000	0.000	0.000
68	A	73	GLY	0	-0.050	-0.014	26.813	-0.205	-0.205	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.000	-0.001	24.768	0.134	0.134	0.000	0.000	0.000	0.000
70	A	75	VAL	0	-0.003	-0.001	20.412	0.441	0.441	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.007	-0.007	19.430	0.697	0.697	0.000	0.000	0.000	0.000
72	A	77	GLN	0	0.038	0.017	15.291	-0.657	-0.657	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.840	0.925	20.024	-11.128	-11.128	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.062	-0.029	16.897	0.943	0.943	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.038	0.017	19.758	-0.992	-0.992	0.000	0.000	0.000	0.000
76	A	81	SER	0	-0.001	-0.037	18.508	0.407	0.407	0.000	0.000	0.000	0.000
77	A	82	GLN	0	0.057	0.033	20.609	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	83	THR	0	0.010	0.013	18.411	-0.704	-0.704	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.021	-0.002	18.093	-0.440	-0.440	0.000	0.000	0.000	0.000
80	A	85	ASP	-1	-0.895	-0.954	21.857	11.461	11.461	0.000	0.000	0.000	0.000
81	A	86	SER	0	-0.119	-0.067	24.254	-0.519	-0.519	0.000	0.000	0.000	0.000
82	A	87	VAL	0	-0.040	0.003	22.551	-0.332	-0.332	0.000	0.000	0.000	0.000
83	A	88	VAL	0	0.002	0.002	23.977	-0.344	-0.344	0.000	0.000	0.000	0.000
84	A	89	PRO	0	0.035	0.022	26.755	-0.114	-0.114	0.000	0.000	0.000	0.000
85	A	90	ALA	0	0.041	0.007	29.992	0.147	0.147	0.000	0.000	0.000	0.000
86	A	91	ASN	0	-0.042	-0.010	31.500	0.256	0.256	0.000	0.000	0.000	0.000
87	A	92	LEU	0	-0.018	-0.025	29.482	-0.080	-0.080	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.914	0.949	26.171	-10.309	-10.309	0.000	0.000	0.000	0.000
89	A	94	GLY	0	-0.003	0.020	26.738	-0.423	-0.423	0.000	0.000	0.000	0.000
90	A	95	ALA	0	-0.006	-0.024	27.299	0.199	0.199	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.859	-0.937	25.955	11.088	11.088	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.099	0.053	22.912	0.422	0.422	0.000	0.000	0.000	0.000
93	A	98	SER	0	-0.083	-0.041	21.963	0.498	0.498	0.000	0.000	0.000	0.000
94	A	99	TRP	0	0.016	0.009	22.708	0.327	0.327	0.000	0.000	0.000	0.000
95	A	100	TYR	0	-0.001	-0.005	21.404	-0.233	-0.233	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.009	0.001	23.841	0.262	0.262	0.000	0.000	0.000	0.000
97	A	102	LEU	0	-0.018	-0.006	20.067	0.230	0.230	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.017	-0.004	24.111	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.002	0.000	27.246	-0.091	-0.091	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.860	0.919	29.904	-9.839	-9.839	0.000	0.000	0.000	0.000
101	A	106	ASP	-1	-0.795	-0.894	33.360	8.191	8.191	0.000	0.000	0.000	0.000
102	A	107	ARG	1	0.787	0.889	36.842	-7.623	-7.623	0.000	0.000	0.000	0.000
103	A	108	VAL	0	-0.045	-0.024	39.894	-0.139	-0.139	0.000	0.000	0.000	0.000
104	A	109	LEU	0	0.007	0.003	42.585	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	110	TYR	0	-0.053	-0.045	40.317	0.053	0.053	0.000	0.000	0.000	0.000
106	A	111	VAL	0	0.001	-0.008	46.508	-0.112	-0.112	0.000	0.000	0.000	0.000
107	A	112	GLU	-1	-0.758	-0.894	49.712	5.806	5.806	0.000	0.000	0.000	0.000
108	A	113	LYS	1	0.852	0.912	50.491	-5.801	-5.801	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.877	-0.924	51.584	5.664	5.664	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.022	0.001	54.134	-0.115	-0.115	0.000	0.000	0.000	0.000
111	A	116	LYS	1	0.940	0.960	54.567	-5.359	-5.359	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.019	-0.014	52.030	-0.060	-0.060	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.893	-0.931	51.471	5.852	5.852	0.000	0.000	0.000	0.000
114	A	119	SER	0	-0.064	-0.032	49.431	0.121	0.121	0.000	0.000	0.000	0.000
115	A	120	PHE	0	0.032	0.001	48.783	-0.091	-0.091	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.941	0.975	48.662	-5.943	-5.943	0.000	0.000	0.000	0.000
117	A	122	TYR	0	0.021	-0.005	42.175	-0.047	-0.047	0.000	0.000	0.000	0.000
118	A	123	GLY	0	0.032	0.017	48.698	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.802	-0.911	52.023	5.752	5.752	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.055	-0.025	49.216	-0.082	-0.082	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.018	-0.006	52.923	-0.043	-0.043	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.885	-0.931	55.475	5.156	5.156	0.000	0.000	0.000	0.000
123	A	128	PRO	0	0.023	-0.004	58.354	0.025	0.025	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.930	0.978	58.476	-5.343	-5.343	0.000	0.000	0.000	0.000
125	A	130	TRP	0	-0.046	-0.027	55.638	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	131	LYS	1	0.980	0.994	57.852	-4.980	-4.980	0.000	0.000	0.000	0.000
127	A	132	GLY	0	-0.035	-0.017	58.735	-0.069	-0.069	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.960	0.992	56.794	-5.202	-5.202	0.000	0.000	0.000	0.000
129	A	134	VAL	0	0.018	0.021	51.357	0.099	0.099	0.000	0.000	0.000	0.000
130	A	135	CYS	0	-0.093	-0.029	49.600	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	136	ILE	0	-0.022	-0.016	45.851	0.114	0.114	0.000	0.000	0.000	0.000
132	A	137	ARG	1	0.899	0.969	38.869	-7.820	-7.820	0.000	0.000	0.000	0.000
133	A	138	SER	0	-0.015	-0.039	43.870	0.014	0.014	0.000	0.000	0.000	0.000
134	A	139	GLY	0	0.023	0.000	44.028	0.165	0.165	0.000	0.000	0.000	0.000
135	A	140	GLN	0	0.054	0.030	42.925	0.237	0.237	0.000	0.000	0.000	0.000
136	A	141	HIS	0	-0.031	0.016	36.576	0.128	0.128	0.000	0.000	0.000	0.000
137	A	142	PRO	0	0.075	0.024	35.561	-0.094	-0.094	0.000	0.000	0.000	0.000
138	A	143	TYR	0	-0.048	-0.033	34.096	0.048	0.048	0.000	0.000	0.000	0.000
139	A	144	ASN	0	0.008	-0.010	38.366	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	145	THR	0	0.066	0.039	39.419	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	146	ALA	0	0.005	-0.002	36.849	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	147	LEU	0	-0.012	0.006	38.900	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	148	VAL	0	0.027	0.006	41.696	-0.115	-0.115	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.009	0.009	40.042	-0.112	-0.112	0.000	0.000	0.000	0.000
145	A	150	ALA	0	-0.002	-0.005	40.216	-0.042	-0.042	0.000	0.000	0.000	0.000
146	A	151	MET	0	-0.033	-0.012	41.930	-0.120	-0.120	0.000	0.000	0.000	0.000
147	A	152	ILE	0	-0.033	-0.008	44.860	-0.140	-0.140	0.000	0.000	0.000	0.000
148	A	153	ALA	0	-0.012	-0.001	42.299	-0.098	-0.098	0.000	0.000	0.000	0.000
149	A	154	HIS	1	0.736	0.861	42.418	-7.192	-7.192	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.862	-0.937	46.416	6.268	6.268	0.000	0.000	0.000	0.000
151	A	156	GLY	0	0.009	0.021	48.630	-0.154	-0.154	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.012	-0.029	49.819	0.000	0.000	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.926	-0.947	50.733	5.426	5.426	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.036	0.012	52.345	-0.059	-0.059	0.000	0.000	0.000	0.000
155	A	160	THR	0	0.010	-0.010	47.540	0.024	0.024	0.000	0.000	0.000	0.000
156	A	161	GLU	-1	-0.779	-0.871	50.824	5.708	5.708	0.000	0.000	0.000	0.000
157	A	162	LYS	1	0.951	0.973	52.953	-5.343	-5.343	0.000	0.000	0.000	0.000
158	A	163	TRP	0	-0.021	-0.015	47.313	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	164	LEU	0	0.024	0.008	47.974	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	165	ARG	1	0.858	0.917	52.049	-5.595	-5.595	0.000	0.000	0.000	0.000
161	A	166	GLY	0	0.004	0.008	55.636	-0.072	-0.072	0.000	0.000	0.000	0.000
162	A	167	VAL	0	0.015	0.000	50.393	-0.032	-0.032	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.876	0.945	53.563	-5.687	-5.687	0.000	0.000	0.000	0.000
164	A	169	ALA	0	-0.058	-0.026	54.440	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	170	ASN	0	-0.033	-0.034	55.567	-0.195	-0.195	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.074	-0.023	51.464	0.030	0.030	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.007	0.014	54.715	-0.098	-0.098	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.830	0.916	48.028	-6.399	-6.399	0.000	0.000	0.000	0.000
169	A	174	LYS	1	0.975	0.992	50.006	-6.194	-6.194	0.000	0.000	0.000	0.000
170	A	175	ALA	0	0.017	0.022	48.245	0.074	0.074	0.000	0.000	0.000	0.000
171	A	176	ALA	0	-0.057	-0.042	46.813	0.058	0.058	0.000	0.000	0.000	0.000
172	A	177	GLY	0	0.042	0.032	45.211	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	178	GLY	0	-0.049	-0.041	41.877	0.154	0.154	0.000	0.000	0.000	0.000
174	A	179	ASP	-1	-0.701	-0.869	39.910	7.611	7.611	0.000	0.000	0.000	0.000
175	A	180	ARG	1	0.962	0.972	36.094	-8.347	-8.347	0.000	0.000	0.000	0.000
176	A	181	ASP	-1	-0.818	-0.906	42.731	6.853	6.853	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.024	0.000	45.446	-0.165	-0.165	0.000	0.000	0.000	0.000
178	A	183	ALA	0	0.008	0.007	45.010	-0.115	-0.115	0.000	0.000	0.000	0.000
179	A	184	ARG	1	0.848	0.934	46.871	-6.579	-6.579	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.756	-0.888	48.673	6.097	6.097	0.000	0.000	0.000	0.000
181	A	186	ILE	0	-0.009	0.006	48.696	-0.105	-0.105	0.000	0.000	0.000	0.000
182	A	187	LEU	0	-0.054	-0.020	50.074	-0.107	-0.107	0.000	0.000	0.000	0.000
183	A	188	GLY	0	-0.045	-0.025	52.346	-0.104	-0.104	0.000	0.000	0.000	0.000
184	A	189	GLY	0	0.000	0.003	54.773	-0.107	-0.107	0.000	0.000	0.000	0.000
185	A	190	ILE	0	-0.065	-0.020	54.066	-0.079	-0.079	0.000	0.000	0.000	0.000
186	A	192	ASP	-1	-0.845	-0.921	54.320	5.520	5.520	0.000	0.000	0.000	0.000
187	A	193	ILE	0	-0.039	-0.026	50.780	0.092	0.092	0.000	0.000	0.000	0.000
188	A	194	GLY	0	0.047	0.010	48.603	-0.059	-0.059	0.000	0.000	0.000	0.000
189	A	195	LEU	0	-0.054	-0.006	44.653	0.084	0.084	0.000	0.000	0.000	0.000
190	A	196	ALA	0	0.000	-0.011	41.944	0.028	0.028	0.000	0.000	0.000	0.000
191	A	197	ASN	0	-0.003	0.006	36.038	-0.132	-0.132	0.000	0.000	0.000	0.000
192	A	198	ALA	0	0.050	0.043	37.010	-0.060	-0.060	0.000	0.000	0.000	0.000
193	A	199	TYR	0	0.075	0.029	33.138	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	200	TYR	0	-0.095	-0.054	35.147	0.128	0.128	0.000	0.000	0.000	0.000
195	A	201	VAL	0	0.023	0.014	37.458	-0.088	-0.088	0.000	0.000	0.000	0.000
196	A	202	GLY	0	0.031	0.024	35.628	-0.085	-0.085	0.000	0.000	0.000	0.000
197	A	203	HIS	0	-0.043	-0.039	31.617	-0.158	-0.158	0.000	0.000	0.000	0.000
198	A	204	MET	0	-0.081	-0.036	36.343	-0.113	-0.113	0.000	0.000	0.000	0.000
199	A	205	LYS	1	0.875	0.930	39.928	-7.012	-7.012	0.000	0.000	0.000	0.000
200	A	206	ASN	0	-0.054	-0.025	35.602	-0.185	-0.185	0.000	0.000	0.000	0.000
201	A	207	ALA	0	-0.044	0.008	37.857	0.103	0.103	0.000	0.000	0.000	0.000
202	A	208	GLU	-1	-0.913	-0.950	39.384	7.442	7.442	0.000	0.000	0.000	0.000
203	A	209	PRO	0	0.010	-0.005	41.402	-0.089	-0.089	0.000	0.000	0.000	0.000
204	A	210	GLY	0	0.032	0.013	44.989	0.019	0.019	0.000	0.000	0.000	0.000
205	A	211	THR	0	-0.025	-0.009	41.302	0.027	0.027	0.000	0.000	0.000	0.000
206	A	212	ASP	-1	-0.873	-0.953	44.699	6.441	6.441	0.000	0.000	0.000	0.000
207	A	213	ALA	0	-0.049	-0.022	40.872	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	214	ARG	1	0.898	0.949	42.069	-7.115	-7.115	0.000	0.000	0.000	0.000
209	A	215	LYS	1	0.975	0.996	43.954	-6.139	-6.139	0.000	0.000	0.000	0.000
210	A	216	TRP	0	0.008	-0.017	44.060	-0.030	-0.030	0.000	0.000	0.000	0.000
211	A	217	GLY	0	0.015	0.000	43.618	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	218	ASP	-1	-0.887	-0.940	44.481	6.627	6.627	0.000	0.000	0.000	0.000
213	A	219	ALA	0	-0.045	-0.011	47.299	-0.121	-0.121	0.000	0.000	0.000	0.000
214	A	220	ILE	0	-0.029	0.005	43.905	-0.085	-0.085	0.000	0.000	0.000	0.000
215	A	221	LYS	1	0.864	0.936	46.069	-5.903	-5.903	0.000	0.000	0.000	0.000
216	A	222	VAL	0	-0.011	-0.012	41.479	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	223	VAL	0	0.019	0.027	44.732	-0.049	-0.049	0.000	0.000	0.000	0.000
218	A	224	ARG	1	0.903	0.931	37.296	-7.737	-7.737	0.000	0.000	0.000	0.000
219	A	225	PRO	0	-0.039	-0.002	43.825	-0.081	-0.081	0.000	0.000	0.000	0.000
220	A	226	THR	0	-0.019	0.006	44.006	0.150	0.150	0.000	0.000	0.000	0.000
221	A	227	PHE	0	0.039	0.002	42.261	-0.142	-0.142	0.000	0.000	0.000	0.000
222	A	228	ALA	0	0.007	-0.003	46.739	0.012	0.012	0.000	0.000	0.000	0.000
223	A	229	THR	0	-0.005	0.007	46.122	-0.069	-0.069	0.000	0.000	0.000	0.000
224	A	230	ALA	0	0.015	0.006	47.633	-0.038	-0.038	0.000	0.000	0.000	0.000
225	A	231	LYS	1	0.927	0.968	49.341	-6.035	-6.035	0.000	0.000	0.000	0.000
226	A	232	ASP	-1	-0.919	-0.964	45.795	6.418	6.418	0.000	0.000	0.000	0.000
227	A	233	GLY	0	-0.002	0.013	44.751	0.181	0.181	0.000	0.000	0.000	0.000
228	A	234	GLY	0	-0.002	-0.014	41.604	0.028	0.028	0.000	0.000	0.000	0.000
229	A	235	THR	0	-0.035	-0.041	39.624	-0.101	-0.101	0.000	0.000	0.000	0.000
230	A	236	HIS	0	-0.006	-0.001	38.093	0.144	0.144	0.000	0.000	0.000	0.000
231	A	237	VAL	0	0.019	0.003	33.947	0.021	0.021	0.000	0.000	0.000	0.000
232	A	238	ASN	0	0.015	0.034	32.314	0.216	0.216	0.000	0.000	0.000	0.000
233	A	239	ILE	0	0.010	-0.009	27.647	-0.029	-0.029	0.000	0.000	0.000	0.000
234	A	240	SER	0	-0.047	-0.017	25.342	0.147	0.147	0.000	0.000	0.000	0.000
235	A	241	GLY	0	0.059	0.006	23.746	-0.197	-0.197	0.000	0.000	0.000	0.000
236	A	242	ALA	0	-0.005	-0.003	18.731	0.276	0.276	0.000	0.000	0.000	0.000
237	A	243	ALA	0	0.050	0.025	19.185	-0.522	-0.522	0.000	0.000	0.000	0.000
238	A	244	VAL	0	-0.013	0.006	14.093	0.672	0.672	0.000	0.000	0.000	0.000
239	A	245	ALA	0	0.041	0.012	14.611	-1.063	-1.063	0.000	0.000	0.000	0.000
240	A	246	ALA	0	-0.040	-0.024	15.790	0.774	0.774	0.000	0.000	0.000	0.000
241	A	247	HIS	0	0.016	0.008	15.458	0.383	0.383	0.000	0.000	0.000	0.000
242	A	248	ALA	0	-0.072	-0.011	11.354	1.074	1.074	0.000	0.000	0.000	0.000
243	A	249	PRO	0	-0.010	0.013	8.144	-0.147	-0.147	0.000	0.000	0.000	0.000
244	A	250	ASN	0	-0.023	-0.011	4.564	6.975	7.107	-0.001	-0.008	-0.123	0.000
245	A	251	LYS	1	0.897	0.945	7.342	-19.556	-19.556	0.000	0.000	0.000	0.000
246	A	252	ALA	0	0.007	-0.007	8.391	-1.344	-1.344	0.000	0.000	0.000	0.000
247	A	253	ASN	0	0.011	-0.011	3.679	-7.014	-6.366	0.009	-0.341	-0.316	0.003
248	A	254	ALA	0	0.017	0.012	8.102	-1.792	-1.792	0.000	0.000	0.000	0.000
249	A	255	VAL	0	-0.022	-0.007	11.163	-1.677	-1.677	0.000	0.000	0.000	0.000
250	A	256	LYS	1	0.977	0.998	7.703	-30.028	-30.028	0.000	0.000	0.000	0.000
251	A	257	LEU	0	0.007	0.015	10.616	-1.407	-1.407	0.000	0.000	0.000	0.000
252	A	258	LEU	0	-0.013	-0.016	12.113	-1.366	-1.366	0.000	0.000	0.000	0.000
253	A	259	GLU	-1	-0.840	-0.908	14.884	16.081	16.081	0.000	0.000	0.000	0.000
254	A	260	TYR	0	-0.041	-0.026	13.307	-1.087	-1.087	0.000	0.000	0.000	0.000
255	A	261	LEU	0	-0.011	0.005	15.309	-1.033	-1.033	0.000	0.000	0.000	0.000
256	A	262	VAL	0	0.017	0.018	17.710	-0.883	-0.883	0.000	0.000	0.000	0.000
257	A	263	SER	0	-0.014	-0.015	17.809	-0.783	-0.783	0.000	0.000	0.000	0.000
258	A	264	GLU	-1	-0.892	-0.963	19.929	10.604	10.604	0.000	0.000	0.000	0.000
259	A	265	PRO	0	0.024	0.010	19.053	-0.282	-0.282	0.000	0.000	0.000	0.000
260	A	266	ALA	0	0.014	0.021	17.599	-0.192	-0.192	0.000	0.000	0.000	0.000
261	A	267	GLN	0	-0.011	-0.023	19.570	-0.787	-0.787	0.000	0.000	0.000	0.000
262	A	268	THR	0	-0.020	-0.023	22.842	-0.521	-0.521	0.000	0.000	0.000	0.000
263	A	269	LEU	0	-0.024	-0.012	19.794	-0.342	-0.342	0.000	0.000	0.000	0.000
264	A	270	TYR	0	-0.017	-0.031	20.388	-0.043	-0.043	0.000	0.000	0.000	0.000
265	A	271	ALA	0	-0.045	-0.014	23.015	-0.197	-0.197	0.000	0.000	0.000	0.000
266	A	272	GLN	0	-0.002	-0.019	26.606	-0.293	-0.293	0.000	0.000	0.000	0.000
267	A	273	ALA	0	-0.007	0.019	24.541	-0.313	-0.313	0.000	0.000	0.000	0.000
268	A	274	ASN	0	-0.084	-0.047	26.671	-0.289	-0.289	0.000	0.000	0.000	0.000
269	A	275	TYR	0	-0.001	-0.003	29.278	-0.307	-0.307	0.000	0.000	0.000	0.000
270	A	276	GLU	-1	-0.758	-0.827	27.907	10.374	10.374	0.000	0.000	0.000	0.000
271	A	277	TYR	0	0.031	0.008	30.628	-0.116	-0.116	0.000	0.000	0.000	0.000
272	A	278	PRO	0	0.037	0.019	26.747	0.200	0.200	0.000	0.000	0.000	0.000
273	A	279	VAL	0	-0.042	-0.018	24.950	-0.358	-0.358	0.000	0.000	0.000	0.000
274	A	280	ARG	1	0.897	0.966	22.404	-12.084	-12.084	0.000	0.000	0.000	0.000
275	A	281	ALA	0	0.000	-0.009	26.893	-0.208	-0.208	0.000	0.000	0.000	0.000
276	A	282	GLY	0	-0.018	-0.020	28.651	0.209	0.209	0.000	0.000	0.000	0.000
277	A	283	VAL	0	0.021	0.037	25.995	0.136	0.136	0.000	0.000	0.000	0.000
278	A	284	LYS	1	0.946	0.972	28.631	-9.034	-9.034	0.000	0.000	0.000	0.000
279	A	285	LEU	0	-0.009	0.000	29.491	0.236	0.236	0.000	0.000	0.000	0.000
280	A	286	ASP	-1	-0.704	-0.863	31.790	8.595	8.595	0.000	0.000	0.000	0.000
281	A	287	ALA	0	-0.018	-0.009	33.033	-0.172	-0.172	0.000	0.000	0.000	0.000
282	A	288	VAL	0	0.020	0.021	36.592	-0.232	-0.232	0.000	0.000	0.000	0.000
283	A	289	VAL	0	0.014	0.024	33.484	-0.166	-0.166	0.000	0.000	0.000	0.000
284	A	290	ALA	0	-0.041	-0.027	36.222	-0.121	-0.121	0.000	0.000	0.000	0.000
285	A	291	SER	0	-0.087	-0.053	37.617	-0.219	-0.219	0.000	0.000	0.000	0.000
286	A	292	PHE	0	-0.022	-0.023	37.599	-0.154	-0.154	0.000	0.000	0.000	0.000
287	A	293	GLY	0	0.020	0.028	40.984	-0.135	-0.135	0.000	0.000	0.000	0.000
288	A	294	PRO	0	-0.013	-0.005	39.972	0.208	0.208	0.000	0.000	0.000	0.000
289	A	295	LEU	0	0.003	0.003	35.055	-0.119	-0.119	0.000	0.000	0.000	0.000
290	A	296	LYS	1	0.957	0.992	38.537	-7.303	-7.303	0.000	0.000	0.000	0.000
291	A	297	VAL	0	0.024	0.006	34.580	-0.070	-0.070	0.000	0.000	0.000	0.000
292	A	298	ASP	-1	-0.816	-0.898	37.873	7.427	7.427	0.000	0.000	0.000	0.000
293	A	299	THR	0	0.001	-0.009	37.671	0.182	0.182	0.000	0.000	0.000	0.000
294	A	300	LEU	0	-0.022	0.005	38.144	0.107	0.107	0.000	0.000	0.000	0.000
295	A	301	PRO	0	0.022	0.003	35.226	0.218	0.218	0.000	0.000	0.000	0.000
296	A	302	VAL	0	0.048	0.029	31.420	-0.123	-0.123	0.000	0.000	0.000	0.000
297	A	303	ALA	0	0.010	0.001	32.455	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	304	GLU	-1	-0.879	-0.952	33.912	7.707	7.707	0.000	0.000	0.000	0.000
299	A	305	ILE	0	-0.050	-0.018	35.523	-0.192	-0.192	0.000	0.000	0.000	0.000
300	A	306	ALA	0	0.001	-0.009	33.446	-0.113	-0.113	0.000	0.000	0.000	0.000
301	A	307	LYS	1	0.919	0.982	35.580	-7.601	-7.601	0.000	0.000	0.000	0.000
302	A	308	TYR	0	-0.003	-0.001	38.210	-0.140	-0.140	0.000	0.000	0.000	0.000
303	A	309	ARG	1	0.759	0.856	34.170	-8.784	-8.784	0.000	0.000	0.000	0.000
304	A	310	LYS	1	0.990	0.995	39.695	-7.659	-7.659	0.000	0.000	0.000	0.000
305	A	311	GLN	0	0.063	0.029	41.580	-0.032	-0.032	0.000	0.000	0.000	0.000
306	A	312	ALA	0	0.007	-0.002	42.377	-0.167	-0.167	0.000	0.000	0.000	0.000
307	A	313	SER	0	-0.036	-0.035	42.068	-0.138	-0.138	0.000	0.000	0.000	0.000
308	A	314	GLU	-1	-0.862	-0.939	44.118	6.743	6.743	0.000	0.000	0.000	0.000
309	A	315	LEU	0	-0.031	-0.019	47.093	-0.179	-0.179	0.000	0.000	0.000	0.000
310	A	316	VAL	0	-0.043	-0.026	45.494	-0.153	-0.153	0.000	0.000	0.000	0.000
311	A	317	ASP	-1	-0.941	-0.973	48.034	6.222	6.222	0.000	0.000	0.000	0.000
312	A	318	LYS	1	0.865	0.944	49.764	-5.885	-5.885	0.000	0.000	0.000	0.000
313	A	319	VAL	0	-0.077	-0.039	51.545	-0.152	-0.152	0.000	0.000	0.000	0.000
314	A	320	GLY	0	0.017	0.006	52.840	-0.102	-0.102	0.000	0.000	0.000	0.000
315	A	321	PHE	0	-0.051	-0.029	48.505	-0.067	-0.067	0.000	0.000	0.000	0.000
316	A	322	ASP	-1	-0.727	-0.843	47.357	6.637	6.637	0.000	0.000	0.000	0.000
317	A	323	ASN	0	-0.060	-0.018	50.903	0.025	0.025	0.000	0.000	0.000	0.000

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