FMO DATABASE

FMODB ID: 76L9K

Calculation Name: 4WYI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WYI

Chain ID: A

ChEMBL ID:

UniProt ID: O81770

Base Structure: X-ray

Registration Date: 2023-09-24

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	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5087664.510493
FMO2-HF: Nuclear repulsion	4956422.211477
FMO2-HF: Total energy	-131242.299016
FMO2-MP2: Total energy	-131617.575251

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:139:ASP)

Summations of interaction energy for fragment #1(A:139: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.
-169.314	-166.292	7.728	-5.085	-5.664	0.061

Interaction energy analysis for fragmet #1(A:139:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.872 / q_NPA : -0.958

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	141	PRO	0	0.060	0.038	3.541	9.351	12.579	0.046	-1.581	-1.693	0.010
4	A	142	LYS	1	0.734	0.875	1.895	-112.021	-112.815	7.678	-3.431	-3.452	0.051
5	A	143	LYS	1	0.833	0.904	6.973	-35.695	-35.695	0.000	0.000	0.000	0.000
6	A	144	VAL	0	0.019	0.009	10.599	0.394	0.394	0.000	0.000	0.000	0.000
7	A	145	LEU	0	-0.046	-0.011	12.874	-1.332	-1.332	0.000	0.000	0.000	0.000
8	A	146	ILE	0	0.017	0.012	16.355	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	147	LEU	0	-0.051	-0.036	19.059	-0.562	-0.562	0.000	0.000	0.000	0.000
10	A	148	MET	0	-0.012	0.011	22.285	-0.058	-0.058	0.000	0.000	0.000	0.000
11	A	149	SER	0	0.012	-0.048	25.540	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	150	ASP	-1	-0.895	-0.933	28.963	10.630	10.630	0.000	0.000	0.000	0.000
13	A	151	THR	0	-0.022	-0.011	31.725	-0.394	-0.394	0.000	0.000	0.000	0.000
14	A	152	GLY	0	0.024	0.009	32.687	0.242	0.242	0.000	0.000	0.000	0.000
15	A	153	GLY	0	-0.015	-0.009	33.031	0.051	0.051	0.000	0.000	0.000	0.000
16	A	154	GLY	0	-0.009	-0.014	29.107	0.223	0.223	0.000	0.000	0.000	0.000
17	A	155	HIS	0	0.017	0.021	27.812	0.069	0.069	0.000	0.000	0.000	0.000
18	A	156	ARG	1	0.877	0.877	25.331	-11.968	-11.968	0.000	0.000	0.000	0.000
19	A	157	ALA	0	0.030	0.016	25.455	0.401	0.401	0.000	0.000	0.000	0.000
20	A	158	SER	0	0.009	-0.008	24.136	0.274	0.274	0.000	0.000	0.000	0.000
21	A	159	ALA	0	0.017	0.011	21.399	0.620	0.620	0.000	0.000	0.000	0.000
22	A	160	GLU	-1	-0.916	-0.957	20.733	13.082	13.082	0.000	0.000	0.000	0.000
23	A	161	ALA	0	-0.031	-0.009	21.673	0.396	0.396	0.000	0.000	0.000	0.000
24	A	162	ILE	0	0.021	0.003	16.901	0.410	0.410	0.000	0.000	0.000	0.000
25	A	163	ARG	1	0.973	0.986	16.971	-14.463	-14.463	0.000	0.000	0.000	0.000
26	A	164	ALA	0	-0.040	-0.023	17.289	0.648	0.648	0.000	0.000	0.000	0.000
27	A	165	ALA	0	0.020	0.009	17.777	0.012	0.012	0.000	0.000	0.000	0.000
28	A	166	PHE	0	0.011	0.007	10.489	0.162	0.162	0.000	0.000	0.000	0.000
29	A	167	ASN	0	-0.043	-0.026	13.047	1.778	1.778	0.000	0.000	0.000	0.000
30	A	168	GLN	0	-0.087	-0.050	14.129	-0.420	-0.420	0.000	0.000	0.000	0.000
31	A	169	GLU	-1	-0.862	-0.914	13.345	17.876	17.876	0.000	0.000	0.000	0.000
32	A	170	PHE	0	-0.006	-0.007	8.747	1.053	1.053	0.000	0.000	0.000	0.000
33	A	171	GLY	0	0.012	0.032	9.023	1.299	1.299	0.000	0.000	0.000	0.000
34	A	172	ASP	-1	-0.927	-0.968	9.224	26.088	26.088	0.000	0.000	0.000	0.000
35	A	173	GLU	-1	-0.852	-0.917	4.216	62.658	63.029	0.005	-0.053	-0.323	0.000
36	A	174	TYR	0	-0.011	-0.019	6.955	6.218	6.218	0.000	0.000	0.000	0.000
37	A	175	GLN	0	-0.041	-0.009	9.625	-1.831	-1.831	0.000	0.000	0.000	0.000
38	A	176	VAL	0	0.001	-0.018	12.559	0.266	0.266	0.000	0.000	0.000	0.000
39	A	177	PHE	0	-0.004	-0.004	14.085	-1.310	-1.310	0.000	0.000	0.000	0.000
40	A	178	ILE	0	-0.025	-0.020	18.031	0.268	0.268	0.000	0.000	0.000	0.000
41	A	179	THR	0	-0.005	-0.011	21.007	-0.308	-0.308	0.000	0.000	0.000	0.000
42	A	180	ASP	-1	-0.782	-0.849	23.128	12.475	12.475	0.000	0.000	0.000	0.000
43	A	181	LEU	0	-0.079	-0.038	23.968	-0.348	-0.348	0.000	0.000	0.000	0.000
44	A	231	ILE	0	0.097	0.044	28.320	0.006	0.006	0.000	0.000	0.000	0.000
45	A	232	ALA	0	0.028	-0.006	27.578	0.445	0.445	0.000	0.000	0.000	0.000
46	A	233	ARG	1	0.986	0.982	26.887	-9.353	-9.353	0.000	0.000	0.000	0.000
47	A	234	GLU	-1	-0.807	-0.875	27.173	11.402	11.402	0.000	0.000	0.000	0.000
48	A	235	ILE	0	0.029	0.027	22.348	0.507	0.507	0.000	0.000	0.000	0.000
49	A	236	ALA	0	-0.032	-0.027	22.385	0.775	0.775	0.000	0.000	0.000	0.000
50	A	237	GLN	0	0.020	0.004	22.845	0.626	0.626	0.000	0.000	0.000	0.000
51	A	238	GLY	0	0.007	0.007	21.629	0.428	0.428	0.000	0.000	0.000	0.000
52	A	239	LEU	0	-0.009	-0.013	17.652	0.824	0.824	0.000	0.000	0.000	0.000
53	A	240	MET	0	-0.001	0.005	17.712	1.095	1.095	0.000	0.000	0.000	0.000
54	A	241	LYS	1	0.906	0.965	19.037	-12.814	-12.814	0.000	0.000	0.000	0.000
55	A	242	TYR	0	0.047	0.017	15.882	0.112	0.112	0.000	0.000	0.000	0.000
56	A	243	GLN	0	-0.061	-0.017	13.928	2.354	2.354	0.000	0.000	0.000	0.000
57	A	244	PRO	0	-0.011	0.006	12.471	1.979	1.979	0.000	0.000	0.000	0.000
58	A	245	ASP	-1	-0.735	-0.852	7.427	41.712	41.712	0.000	0.000	0.000	0.000
59	A	246	ILE	0	-0.003	-0.005	9.860	-0.718	-0.718	0.000	0.000	0.000	0.000
60	A	247	ILE	0	-0.023	-0.012	11.980	-0.942	-0.942	0.000	0.000	0.000	0.000
61	A	248	ILE	0	-0.010	-0.010	14.692	-0.369	-0.369	0.000	0.000	0.000	0.000
62	A	249	SER	0	-0.002	0.012	17.976	-0.679	-0.679	0.000	0.000	0.000	0.000
63	A	250	VAL	0	0.038	0.012	21.722	0.017	0.017	0.000	0.000	0.000	0.000
64	A	251	HIS	0	0.069	0.013	24.133	-0.398	-0.398	0.000	0.000	0.000	0.000
65	A	252	PRO	0	0.054	0.037	26.637	0.325	0.325	0.000	0.000	0.000	0.000
66	A	253	LEU	0	-0.004	-0.008	29.335	-0.085	-0.085	0.000	0.000	0.000	0.000
67	A	254	MET	0	-0.059	-0.012	24.137	0.185	0.185	0.000	0.000	0.000	0.000
68	A	255	GLN	0	0.041	0.050	23.969	1.204	1.204	0.000	0.000	0.000	0.000
69	A	256	HIS	0	0.010	-0.013	24.957	0.517	0.517	0.000	0.000	0.000	0.000
70	A	257	VAL	0	0.005	0.003	27.133	0.063	0.063	0.000	0.000	0.000	0.000
71	A	258	PRO	0	0.049	0.018	22.309	0.074	0.074	0.000	0.000	0.000	0.000
72	A	259	LEU	0	0.034	0.028	20.761	0.486	0.486	0.000	0.000	0.000	0.000
73	A	260	ARG	1	0.918	0.962	23.202	-10.676	-10.676	0.000	0.000	0.000	0.000
74	A	261	VAL	0	0.015	0.000	22.927	-0.045	-0.045	0.000	0.000	0.000	0.000
75	A	262	LEU	0	0.058	0.055	17.152	0.079	0.079	0.000	0.000	0.000	0.000
76	A	263	ARG	1	0.930	0.959	20.790	-12.535	-12.535	0.000	0.000	0.000	0.000
77	A	264	SER	0	-0.088	-0.038	23.052	-0.346	-0.346	0.000	0.000	0.000	0.000
78	A	265	LYS	1	0.921	0.965	21.030	-14.910	-14.910	0.000	0.000	0.000	0.000
79	A	266	GLY	0	0.020	0.019	20.516	0.571	0.571	0.000	0.000	0.000	0.000
80	A	267	LEU	0	-0.026	-0.035	15.934	0.884	0.884	0.000	0.000	0.000	0.000
81	A	268	LEU	0	-0.024	-0.009	16.025	1.055	1.055	0.000	0.000	0.000	0.000
82	A	269	LYS	1	0.978	0.980	15.927	-16.858	-16.858	0.000	0.000	0.000	0.000
83	A	270	LYS	1	0.917	0.966	12.354	-20.687	-20.687	0.000	0.000	0.000	0.000
84	A	271	ILE	0	-0.003	0.017	11.208	2.088	2.088	0.000	0.000	0.000	0.000
85	A	272	VAL	0	0.017	0.032	10.744	-1.967	-1.967	0.000	0.000	0.000	0.000
86	A	273	PHE	0	0.033	-0.006	13.250	-0.323	-0.323	0.000	0.000	0.000	0.000
87	A	274	THR	0	-0.006	-0.011	15.350	-0.348	-0.348	0.000	0.000	0.000	0.000
88	A	275	THR	0	-0.025	-0.021	18.010	-0.110	-0.110	0.000	0.000	0.000	0.000
89	A	276	VAL	0	0.007	0.010	20.018	0.066	0.066	0.000	0.000	0.000	0.000
90	A	277	ILE	0	-0.016	-0.002	22.725	-0.328	-0.328	0.000	0.000	0.000	0.000
91	A	278	THR	0	-0.018	-0.026	26.053	-0.198	-0.198	0.000	0.000	0.000	0.000
92	A	279	ASP	-1	-0.814	-0.894	28.494	9.710	9.710	0.000	0.000	0.000	0.000
93	A	280	LEU	0	-0.001	-0.022	30.886	0.186	0.186	0.000	0.000	0.000	0.000
94	A	281	SER	0	-0.018	-0.037	32.853	-0.061	-0.061	0.000	0.000	0.000	0.000
95	A	282	THR	0	-0.056	-0.026	35.032	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	283	CYS	0	0.011	0.020	32.464	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	284	HIS	1	0.856	0.940	33.611	-9.641	-9.641	0.000	0.000	0.000	0.000
98	A	285	PRO	0	0.038	-0.012	32.760	0.291	0.291	0.000	0.000	0.000	0.000
99	A	286	THR	0	-0.031	-0.031	31.047	0.132	0.132	0.000	0.000	0.000	0.000
100	A	287	TRP	0	-0.017	0.019	25.651	0.463	0.463	0.000	0.000	0.000	0.000
101	A	288	PHE	0	-0.003	-0.004	26.864	0.468	0.468	0.000	0.000	0.000	0.000
102	A	289	HIS	0	0.034	-0.007	25.035	-0.073	-0.073	0.000	0.000	0.000	0.000
103	A	290	LYS	1	0.993	1.005	24.787	-10.108	-10.108	0.000	0.000	0.000	0.000
104	A	291	LEU	0	-0.044	-0.012	22.573	0.168	0.168	0.000	0.000	0.000	0.000
105	A	292	VAL	0	-0.027	0.010	20.307	0.712	0.712	0.000	0.000	0.000	0.000
106	A	293	THR	0	-0.005	0.019	14.827	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	294	ARG	1	0.854	0.900	15.958	-19.259	-19.259	0.000	0.000	0.000	0.000
108	A	295	CYS	0	-0.014	0.001	19.157	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	296	TYR	0	-0.069	-0.072	16.026	-0.296	-0.296	0.000	0.000	0.000	0.000
110	A	297	CYS	0	-0.052	-0.030	22.484	-0.455	-0.455	0.000	0.000	0.000	0.000
111	A	298	PRO	0	0.043	0.024	26.129	0.178	0.178	0.000	0.000	0.000	0.000
112	A	299	SER	0	0.024	0.000	28.194	-0.136	-0.136	0.000	0.000	0.000	0.000
113	A	300	THR	0	0.001	-0.002	30.144	0.209	0.209	0.000	0.000	0.000	0.000
114	A	301	GLU	-1	-0.759	-0.894	31.943	9.490	9.490	0.000	0.000	0.000	0.000
115	A	302	VAL	0	-0.019	-0.009	29.116	-0.051	-0.051	0.000	0.000	0.000	0.000
116	A	303	ALA	0	0.038	0.012	28.475	0.128	0.128	0.000	0.000	0.000	0.000
117	A	304	LYS	1	0.964	0.984	29.795	-8.978	-8.978	0.000	0.000	0.000	0.000
118	A	305	ARG	1	0.889	0.950	32.521	-9.702	-9.702	0.000	0.000	0.000	0.000
119	A	306	ALA	0	0.051	0.018	27.635	-0.056	-0.056	0.000	0.000	0.000	0.000
120	A	307	GLN	0	0.022	0.008	29.617	-0.204	-0.204	0.000	0.000	0.000	0.000
121	A	308	LYS	1	0.933	0.981	31.234	-8.545	-8.545	0.000	0.000	0.000	0.000
122	A	309	ALA	0	-0.094	-0.051	30.352	-0.220	-0.220	0.000	0.000	0.000	0.000
123	A	310	GLY	0	-0.014	-0.022	30.937	0.100	0.100	0.000	0.000	0.000	0.000
124	A	311	LEU	0	-0.061	0.000	24.727	0.172	0.172	0.000	0.000	0.000	0.000
125	A	312	GLU	-1	-0.872	-0.937	24.994	12.252	12.252	0.000	0.000	0.000	0.000
126	A	313	THR	0	0.043	0.002	25.110	0.492	0.492	0.000	0.000	0.000	0.000
127	A	314	SER	0	-0.019	-0.007	20.246	0.368	0.368	0.000	0.000	0.000	0.000
128	A	315	GLN	0	0.014	-0.013	20.301	0.232	0.232	0.000	0.000	0.000	0.000
129	A	316	ILE	0	-0.029	-0.002	21.978	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	317	LYS	1	0.877	0.958	19.790	-15.096	-15.096	0.000	0.000	0.000	0.000
131	A	318	VAL	0	-0.007	-0.006	23.136	-0.216	-0.216	0.000	0.000	0.000	0.000
132	A	319	TYR	0	-0.012	-0.025	18.782	-0.380	-0.380	0.000	0.000	0.000	0.000
133	A	320	GLY	0	0.029	0.019	24.347	-0.211	-0.211	0.000	0.000	0.000	0.000
134	A	321	LEU	0	-0.041	-0.019	24.998	0.471	0.471	0.000	0.000	0.000	0.000
135	A	322	PRO	0	-0.006	0.004	22.178	-0.162	-0.162	0.000	0.000	0.000	0.000
136	A	323	VAL	0	0.007	0.010	24.298	-0.351	-0.351	0.000	0.000	0.000	0.000
137	A	324	ARG	1	0.832	0.880	24.092	-10.412	-10.412	0.000	0.000	0.000	0.000
138	A	325	PRO	0	0.086	0.022	20.681	-0.514	-0.514	0.000	0.000	0.000	0.000
139	A	326	SER	0	-0.021	-0.008	23.656	-0.159	-0.159	0.000	0.000	0.000	0.000
140	A	327	PHE	0	0.012	-0.002	26.027	-0.362	-0.362	0.000	0.000	0.000	0.000
141	A	328	VAL	0	0.005	-0.002	25.548	-0.456	-0.456	0.000	0.000	0.000	0.000
142	A	329	LYS	1	0.952	1.011	24.093	-12.121	-12.121	0.000	0.000	0.000	0.000
143	A	330	PRO	0	0.025	0.029	28.280	-0.262	-0.262	0.000	0.000	0.000	0.000
144	A	331	VAL	0	-0.022	-0.033	31.361	0.052	0.052	0.000	0.000	0.000	0.000
145	A	332	ARG	1	0.834	0.906	34.114	-8.286	-8.286	0.000	0.000	0.000	0.000
146	A	333	PRO	0	0.068	0.036	37.067	0.022	0.022	0.000	0.000	0.000	0.000
147	A	334	LYS	1	0.881	0.918	40.480	-7.386	-7.386	0.000	0.000	0.000	0.000
148	A	335	VAL	0	0.053	0.018	42.598	0.006	0.006	0.000	0.000	0.000	0.000
149	A	336	GLU	-1	-0.897	-0.957	39.968	7.617	7.617	0.000	0.000	0.000	0.000
150	A	337	LEU	0	-0.075	-0.027	37.123	0.061	0.061	0.000	0.000	0.000	0.000
151	A	338	ARG	1	0.816	0.889	41.136	-6.856	-6.856	0.000	0.000	0.000	0.000
152	A	339	ARG	1	0.840	0.893	44.630	-6.655	-6.655	0.000	0.000	0.000	0.000
153	A	340	GLU	-1	-0.885	-0.898	39.252	7.770	7.770	0.000	0.000	0.000	0.000
154	A	341	LEU	0	-0.057	-0.036	39.828	0.059	0.059	0.000	0.000	0.000	0.000
155	A	342	GLY	0	0.001	0.013	43.671	-0.068	-0.068	0.000	0.000	0.000	0.000
156	A	343	MET	0	-0.098	-0.044	45.110	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	344	ASP	-1	-0.739	-0.865	48.293	6.051	6.051	0.000	0.000	0.000	0.000
158	A	345	GLU	-1	-0.828	-0.884	48.367	6.520	6.520	0.000	0.000	0.000	0.000
159	A	346	ASN	0	-0.024	-0.025	49.194	0.113	0.113	0.000	0.000	0.000	0.000
160	A	347	LEU	0	-0.028	0.011	51.556	0.029	0.029	0.000	0.000	0.000	0.000
161	A	348	PRO	0	0.006	0.031	49.227	0.172	0.172	0.000	0.000	0.000	0.000
162	A	349	ALA	0	0.042	-0.003	46.445	-0.072	-0.072	0.000	0.000	0.000	0.000
163	A	350	VAL	0	0.018	0.006	46.636	0.115	0.115	0.000	0.000	0.000	0.000
164	A	351	LEU	0	-0.015	-0.018	39.743	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	352	LEU	0	-0.003	0.000	44.355	0.021	0.021	0.000	0.000	0.000	0.000
166	A	353	MET	0	0.005	0.007	38.129	0.033	0.033	0.000	0.000	0.000	0.000
167	A	354	GLY	0	0.037	-0.005	42.866	-0.081	-0.081	0.000	0.000	0.000	0.000
168	A	355	GLY	0	-0.043	-0.005	40.895	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	356	GLY	0	-0.035	-0.035	40.366	0.095	0.095	0.000	0.000	0.000	0.000
170	A	357	GLU	-1	-0.914	-0.956	39.976	7.898	7.898	0.000	0.000	0.000	0.000
171	A	358	GLY	0	0.065	0.016	41.990	0.137	0.137	0.000	0.000	0.000	0.000
172	A	359	MET	0	-0.075	-0.013	43.218	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	360	GLY	0	-0.011	0.008	46.193	-0.092	-0.092	0.000	0.000	0.000	0.000
174	A	361	PRO	0	0.028	-0.005	49.227	0.084	0.084	0.000	0.000	0.000	0.000
175	A	362	ILE	0	0.051	0.039	46.482	-0.067	-0.067	0.000	0.000	0.000	0.000
176	A	363	GLU	-1	-0.754	-0.850	50.171	5.805	5.805	0.000	0.000	0.000	0.000
177	A	364	ALA	0	-0.004	-0.008	53.202	-0.079	-0.079	0.000	0.000	0.000	0.000
178	A	365	THR	0	0.006	-0.017	50.134	-0.086	-0.086	0.000	0.000	0.000	0.000
179	A	366	ALA	0	0.027	0.020	51.495	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	367	ARG	1	0.902	0.939	53.121	-5.607	-5.607	0.000	0.000	0.000	0.000
181	A	368	ALA	0	-0.037	-0.011	55.661	-0.093	-0.093	0.000	0.000	0.000	0.000
182	A	369	LEU	0	0.000	-0.014	50.486	-0.046	-0.046	0.000	0.000	0.000	0.000
183	A	370	ALA	0	0.016	0.005	55.014	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	371	ASP	-1	-0.861	-0.920	57.232	5.133	5.133	0.000	0.000	0.000	0.000
185	A	372	ALA	0	-0.062	-0.022	57.077	-0.073	-0.073	0.000	0.000	0.000	0.000
186	A	373	LEU	0	-0.011	0.007	53.281	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	374	TYR	0	0.030	0.015	57.912	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	375	ASP	-1	-0.813	-0.885	61.007	4.916	4.916	0.000	0.000	0.000	0.000
189	A	376	LYS	1	0.865	0.897	63.886	-5.036	-5.036	0.000	0.000	0.000	0.000
190	A	377	ASN	0	-0.061	-0.032	66.905	-0.099	-0.099	0.000	0.000	0.000	0.000
191	A	378	LEU	0	-0.011	0.000	64.317	-0.058	-0.058	0.000	0.000	0.000	0.000
192	A	379	GLY	0	-0.018	0.015	65.363	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	380	GLU	-1	-0.961	-0.977	60.491	5.298	5.298	0.000	0.000	0.000	0.000
194	A	381	ALA	0	-0.064	-0.039	56.868	0.018	0.018	0.000	0.000	0.000	0.000
195	A	382	VAL	0	0.051	0.028	56.660	0.026	0.026	0.000	0.000	0.000	0.000
196	A	383	GLY	0	0.010	-0.021	53.576	0.091	0.091	0.000	0.000	0.000	0.000
197	A	384	GLN	0	-0.077	-0.045	49.351	-0.068	-0.068	0.000	0.000	0.000	0.000
198	A	385	VAL	0	-0.008	-0.008	49.031	0.111	0.111	0.000	0.000	0.000	0.000
199	A	386	LEU	0	0.026	0.016	42.212	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	387	ILE	0	0.009	0.001	45.542	0.108	0.108	0.000	0.000	0.000	0.000
201	A	388	ILE	0	0.001	0.001	39.572	0.034	0.034	0.000	0.000	0.000	0.000
202	A	389	CYS	0	-0.015	0.001	42.847	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	390	GLY	0	0.006	0.007	39.395	0.052	0.052	0.000	0.000	0.000	0.000
204	A	391	ARG	1	0.957	0.957	37.222	-8.484	-8.484	0.000	0.000	0.000	0.000
205	A	392	ASN	0	-0.007	0.009	40.993	-0.198	-0.198	0.000	0.000	0.000	0.000
206	A	393	LYS	1	1.031	1.009	44.497	-6.985	-6.985	0.000	0.000	0.000	0.000
207	A	394	LYS	1	0.977	0.982	46.434	-6.247	-6.247	0.000	0.000	0.000	0.000
208	A	395	LEU	0	-0.001	-0.005	46.642	-0.130	-0.130	0.000	0.000	0.000	0.000
209	A	396	GLN	0	0.071	0.012	45.068	0.006	0.006	0.000	0.000	0.000	0.000
210	A	397	SER	0	-0.010	0.016	48.420	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	398	LYS	1	0.858	0.946	51.484	-5.874	-5.874	0.000	0.000	0.000	0.000
212	A	399	LEU	0	0.024	0.002	49.215	-0.099	-0.099	0.000	0.000	0.000	0.000
213	A	400	SER	0	-0.062	-0.055	50.406	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	401	SER	0	-0.002	-0.014	52.528	-0.055	-0.055	0.000	0.000	0.000	0.000
215	A	402	LEU	0	-0.104	-0.041	55.600	-0.111	-0.111	0.000	0.000	0.000	0.000
216	A	403	ASP	-1	-0.878	-0.921	57.100	5.371	5.371	0.000	0.000	0.000	0.000
217	A	404	TRP	0	-0.095	-0.058	53.872	0.000	0.000	0.000	0.000	0.000	0.000
218	A	405	LYS	1	0.888	0.932	58.092	-5.277	-5.277	0.000	0.000	0.000	0.000
219	A	406	ILE	0	-0.003	0.020	54.316	-0.041	-0.041	0.000	0.000	0.000	0.000
220	A	407	PRO	0	0.048	0.015	52.622	0.031	0.031	0.000	0.000	0.000	0.000
221	A	408	VAL	0	-0.017	-0.013	50.971	0.095	0.095	0.000	0.000	0.000	0.000
222	A	409	GLN	0	0.011	0.026	46.901	0.092	0.092	0.000	0.000	0.000	0.000
223	A	410	VAL	0	-0.005	-0.006	47.456	0.120	0.120	0.000	0.000	0.000	0.000
224	A	411	LYS	1	0.842	0.908	42.425	-7.107	-7.107	0.000	0.000	0.000	0.000
225	A	412	GLY	0	0.051	0.027	42.630	-0.056	-0.056	0.000	0.000	0.000	0.000
226	A	413	PHE	0	-0.045	-0.035	32.784	0.048	0.048	0.000	0.000	0.000	0.000
227	A	414	ILE	0	0.028	0.007	35.870	-0.082	-0.082	0.000	0.000	0.000	0.000
228	A	415	THR	0	-0.008	-0.007	31.709	0.121	0.121	0.000	0.000	0.000	0.000
229	A	416	LYS	1	0.884	0.935	31.209	-8.915	-8.915	0.000	0.000	0.000	0.000
230	A	417	MET	0	-0.022	-0.008	32.730	-0.333	-0.333	0.000	0.000	0.000	0.000
231	A	418	GLU	-1	-0.829	-0.932	30.742	10.025	10.025	0.000	0.000	0.000	0.000
232	A	419	GLU	-1	-0.808	-0.886	33.818	8.653	8.653	0.000	0.000	0.000	0.000
233	A	420	CYS	0	-0.013	0.006	36.396	-0.285	-0.285	0.000	0.000	0.000	0.000
234	A	421	MET	0	-0.043	-0.017	35.635	-0.154	-0.154	0.000	0.000	0.000	0.000
235	A	422	GLY	0	0.012	0.011	37.617	-0.102	-0.102	0.000	0.000	0.000	0.000
236	A	423	ALA	0	0.024	0.022	38.688	-0.160	-0.160	0.000	0.000	0.000	0.000
237	A	424	CYS	0	-0.060	-0.010	41.634	-0.259	-0.259	0.000	0.000	0.000	0.000
238	A	425	ASP	-1	-0.746	-0.862	42.947	7.077	7.077	0.000	0.000	0.000	0.000
239	A	426	CYS	0	-0.030	0.016	43.852	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	427	ILE	0	0.003	0.005	39.153	0.039	0.039	0.000	0.000	0.000	0.000
241	A	428	ILE	0	0.008	0.023	43.343	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	429	THR	0	0.016	-0.011	39.337	0.077	0.077	0.000	0.000	0.000	0.000
243	A	430	LYS	1	0.939	1.004	38.154	-8.431	-8.431	0.000	0.000	0.000	0.000
244	A	431	ALA	0	-0.025	-0.004	38.709	0.200	0.200	0.000	0.000	0.000	0.000
245	A	432	GLY	0	0.064	0.022	35.590	0.138	0.138	0.000	0.000	0.000	0.000
246	A	433	PRO	0	0.000	-0.018	31.083	-0.046	-0.046	0.000	0.000	0.000	0.000
247	A	434	GLY	0	0.020	-0.001	30.448	0.103	0.103	0.000	0.000	0.000	0.000
248	A	435	THR	0	0.022	0.010	31.256	0.014	0.014	0.000	0.000	0.000	0.000
249	A	436	ILE	0	0.023	0.023	34.597	-0.138	-0.138	0.000	0.000	0.000	0.000
250	A	437	ALA	0	-0.017	-0.008	30.225	-0.060	-0.060	0.000	0.000	0.000	0.000
251	A	438	GLU	-1	-0.816	-0.906	30.846	10.407	10.407	0.000	0.000	0.000	0.000
252	A	439	ALA	0	0.032	0.012	32.947	-0.077	-0.077	0.000	0.000	0.000	0.000
253	A	440	MET	0	-0.011	-0.003	34.277	-0.057	-0.057	0.000	0.000	0.000	0.000
254	A	441	ILE	0	-0.014	0.005	29.320	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	442	ARG	1	0.801	0.898	31.460	-9.691	-9.691	0.000	0.000	0.000	0.000
256	A	443	GLY	0	0.023	0.021	36.158	-0.224	-0.224	0.000	0.000	0.000	0.000
257	A	444	LEU	0	-0.060	-0.020	38.733	-0.233	-0.233	0.000	0.000	0.000	0.000
258	A	445	PRO	0	-0.007	0.007	40.552	0.130	0.130	0.000	0.000	0.000	0.000
259	A	446	ILE	0	-0.023	-0.025	38.263	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	447	ILE	0	0.015	0.022	42.872	-0.105	-0.105	0.000	0.000	0.000	0.000
261	A	448	LEU	0	0.006	-0.019	40.041	0.091	0.091	0.000	0.000	0.000	0.000
262	A	449	ASN	0	0.052	0.002	43.981	-0.239	-0.239	0.000	0.000	0.000	0.000
263	A	450	GLY	0	0.002	-0.014	44.083	-0.149	-0.149	0.000	0.000	0.000	0.000
264	A	451	TYR	0	-0.003	0.002	40.427	0.161	0.161	0.000	0.000	0.000	0.000
265	A	452	ILE	0	-0.001	0.013	37.213	-0.193	-0.193	0.000	0.000	0.000	0.000
266	A	453	ALA	0	0.023	0.005	39.820	0.145	0.145	0.000	0.000	0.000	0.000
267	A	454	GLY	0	0.018	0.014	39.993	0.066	0.066	0.000	0.000	0.000	0.000
268	A	455	GLN	0	-0.056	-0.031	34.752	0.246	0.246	0.000	0.000	0.000	0.000
269	A	456	GLU	-1	-0.773	-0.923	35.953	8.925	8.925	0.000	0.000	0.000	0.000
270	A	457	ALA	0	-0.025	0.000	37.452	-0.044	-0.044	0.000	0.000	0.000	0.000
271	A	458	GLY	0	0.038	0.025	37.525	-0.159	-0.159	0.000	0.000	0.000	0.000
272	A	459	ASN	0	-0.013	-0.008	34.440	0.238	0.238	0.000	0.000	0.000	0.000
273	A	460	VAL	0	0.020	0.007	37.406	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	461	PRO	0	0.051	0.029	39.900	-0.065	-0.065	0.000	0.000	0.000	0.000
275	A	462	TYR	0	0.008	0.006	33.059	0.096	0.096	0.000	0.000	0.000	0.000
276	A	463	VAL	0	0.018	0.007	38.278	0.058	0.058	0.000	0.000	0.000	0.000
277	A	464	VAL	0	-0.029	-0.016	40.136	-0.067	-0.067	0.000	0.000	0.000	0.000
278	A	465	GLU	-1	-0.902	-0.941	41.970	7.057	7.057	0.000	0.000	0.000	0.000
279	A	466	ASN	0	-0.096	-0.049	37.670	-0.061	-0.061	0.000	0.000	0.000	0.000
280	A	467	GLY	0	0.008	0.013	41.387	0.044	0.044	0.000	0.000	0.000	0.000
281	A	468	CYS	0	-0.052	-0.022	39.906	0.032	0.032	0.000	0.000	0.000	0.000
282	A	469	GLY	0	0.061	0.009	42.232	0.045	0.045	0.000	0.000	0.000	0.000
283	A	470	LYS	1	0.825	0.903	44.526	-6.491	-6.491	0.000	0.000	0.000	0.000
284	A	471	PHE	0	0.008	0.005	44.701	0.153	0.153	0.000	0.000	0.000	0.000
285	A	472	SER	0	0.020	-0.025	47.383	-0.145	-0.145	0.000	0.000	0.000	0.000
286	A	473	LYS	1	0.865	0.950	46.773	-6.776	-6.776	0.000	0.000	0.000	0.000
287	A	474	SER	0	0.010	0.020	50.418	-0.047	-0.047	0.000	0.000	0.000	0.000
288	A	475	PRO	0	0.031	0.006	53.308	0.031	0.031	0.000	0.000	0.000	0.000
289	A	476	LYS	1	0.989	0.989	54.554	-5.343	-5.343	0.000	0.000	0.000	0.000
290	A	477	GLU	-1	-0.825	-0.893	54.098	5.958	5.958	0.000	0.000	0.000	0.000
291	A	478	ILE	0	-0.027	-0.004	49.438	0.051	0.051	0.000	0.000	0.000	0.000
292	A	479	SER	0	-0.032	-0.034	52.462	0.000	0.000	0.000	0.000	0.000	0.000
293	A	480	LYS	1	0.873	0.934	54.516	-5.593	-5.593	0.000	0.000	0.000	0.000
294	A	481	ILE	0	0.000	0.006	50.092	0.001	0.001	0.000	0.000	0.000	0.000
295	A	482	VAL	0	-0.002	-0.002	49.728	0.052	0.052	0.000	0.000	0.000	0.000
296	A	483	ALA	0	0.011	-0.003	52.193	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	484	ASP	-1	-0.812	-0.907	54.976	5.629	5.629	0.000	0.000	0.000	0.000
298	A	485	TRP	0	-0.066	-0.057	46.252	0.066	0.066	0.000	0.000	0.000	0.000
299	A	486	PHE	0	-0.026	-0.024	48.960	0.105	0.105	0.000	0.000	0.000	0.000
300	A	487	GLY	0	0.078	0.031	53.733	-0.085	-0.085	0.000	0.000	0.000	0.000
301	A	488	PRO	0	-0.046	0.010	56.829	0.021	0.021	0.000	0.000	0.000	0.000
302	A	489	ALA	0	-0.024	-0.015	54.049	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	490	SER	0	0.025	0.002	52.408	0.136	0.136	0.000	0.000	0.000	0.000
304	A	491	LYS	1	1.026	1.002	51.247	-5.611	-5.611	0.000	0.000	0.000	0.000
305	A	492	GLU	-1	-0.825	-0.887	50.025	6.505	6.505	0.000	0.000	0.000	0.000
306	A	493	LEU	0	0.011	0.010	46.730	0.156	0.156	0.000	0.000	0.000	0.000
307	A	494	GLU	-1	-0.906	-0.954	46.489	6.638	6.638	0.000	0.000	0.000	0.000
308	A	495	ILE	0	-0.019	-0.013	45.502	0.176	0.176	0.000	0.000	0.000	0.000
309	A	496	MET	0	-0.043	-0.013	44.542	0.191	0.191	0.000	0.000	0.000	0.000
310	A	497	SER	0	-0.046	-0.018	42.054	0.211	0.211	0.000	0.000	0.000	0.000
311	A	498	GLN	0	0.019	0.001	40.848	0.345	0.345	0.000	0.000	0.000	0.000
312	A	499	ASN	0	-0.029	-0.018	40.043	0.263	0.263	0.000	0.000	0.000	0.000
313	A	500	ALA	0	0.006	0.002	38.284	0.233	0.233	0.000	0.000	0.000	0.000
314	A	501	LEU	0	0.021	0.016	35.884	0.303	0.303	0.000	0.000	0.000	0.000
315	A	502	ARG	1	0.877	0.948	35.010	-7.843	-7.843	0.000	0.000	0.000	0.000
316	A	503	LEU	0	-0.020	-0.005	34.463	0.264	0.264	0.000	0.000	0.000	0.000
317	A	504	ALA	0	0.008	0.027	32.474	0.361	0.361	0.000	0.000	0.000	0.000
318	A	505	LYS	1	0.858	0.923	27.534	-10.317	-10.317	0.000	0.000	0.000	0.000
319	A	506	PRO	0	0.037	0.008	27.367	0.403	0.403	0.000	0.000	0.000	0.000
320	A	507	GLU	-1	-0.841	-0.918	22.935	13.200	13.200	0.000	0.000	0.000	0.000
321	A	508	ALA	0	-0.020	0.006	22.408	0.673	0.673	0.000	0.000	0.000	0.000
322	A	509	VAL	0	-0.019	-0.021	19.866	0.646	0.646	0.000	0.000	0.000	0.000
323	A	510	PHE	0	0.051	0.026	18.089	0.795	0.795	0.000	0.000	0.000	0.000
324	A	511	LYS	1	0.887	0.936	17.329	-12.274	-12.274	0.000	0.000	0.000	0.000
325	A	512	ILE	0	-0.014	-0.012	17.350	0.732	0.732	0.000	0.000	0.000	0.000
326	A	513	VAL	0	0.022	0.015	13.226	0.928	0.928	0.000	0.000	0.000	0.000
327	A	514	HIS	0	0.038	0.008	12.660	3.220	3.220	0.000	0.000	0.000	0.000
328	A	515	ASP	-1	-0.802	-0.843	12.792	20.509	20.509	0.000	0.000	0.000	0.000
329	A	516	MET	0	-0.057	-0.031	12.154	1.031	1.031	0.000	0.000	0.000	0.000
330	A	517	HIS	0	0.024	0.025	6.227	0.468	0.468	0.000	0.000	0.000	0.000
331	A	518	GLU	-1	-0.803	-0.900	7.991	35.303	35.303	0.000	0.000	0.000	0.000
332	A	519	LEU	0	-0.111	-0.052	9.961	0.402	0.402	0.000	0.000	0.000	0.000
333	A	520	VAL	0	-0.023	-0.023	5.572	-0.273	-0.273	0.000	0.000	0.000	0.000
334	A	521	ARG	1	0.911	0.967	4.223	-38.104	-37.887	-0.001	-0.020	-0.196	0.000
335	A	522	LYS	1	0.830	0.942	6.343	-26.281	-26.281	0.000	0.000	0.000	0.000
336	A	523	LYS	1	0.945	0.963	6.645	-35.390	-35.390	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:139:ASP)