FMO DATABASE

FMODB ID: 2N6YR

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	OptAll
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	-5089528.069833
FMO2-HF: Nuclear repulsion	4958284.566356
FMO2-HF: Total energy	-131243.503476
FMO2-MP2: Total energy	-131619.92498

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.
-169.606	-169.318	13.675	-7.33	-6.633	0.069

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 : -0.826 / q_NPA : -0.904

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	0.032	3.611	7.462	10.952	0.040	-1.880	-1.650	0.009
4	A	142	LYS	1	0.718	0.852	1.728	-104.709	-109.691	13.585	-4.673	-3.931	0.062
5	A	143	LYS	1	0.853	0.911	6.858	-36.122	-36.122	0.000	0.000	0.000	0.000
6	A	144	VAL	0	0.036	0.015	10.550	0.488	0.488	0.000	0.000	0.000	0.000
7	A	145	LEU	0	-0.045	-0.019	12.960	-1.316	-1.316	0.000	0.000	0.000	0.000
8	A	146	ILE	0	-0.007	-0.007	16.522	-0.250	-0.250	0.000	0.000	0.000	0.000
9	A	147	LEU	0	-0.038	-0.023	19.147	-0.672	-0.672	0.000	0.000	0.000	0.000
10	A	148	MET	0	-0.029	0.004	22.327	-0.095	-0.095	0.000	0.000	0.000	0.000
11	A	149	SER	0	0.033	-0.030	25.730	-0.105	-0.105	0.000	0.000	0.000	0.000
12	A	150	ASP	-1	-0.918	-0.941	29.323	10.530	10.530	0.000	0.000	0.000	0.000
13	A	151	THR	0	0.010	-0.001	32.121	-0.428	-0.428	0.000	0.000	0.000	0.000
14	A	152	GLY	0	0.021	0.015	32.879	0.301	0.301	0.000	0.000	0.000	0.000
15	A	153	GLY	0	-0.011	-0.014	32.716	0.009	0.009	0.000	0.000	0.000	0.000
16	A	154	GLY	0	0.032	0.008	29.030	0.181	0.181	0.000	0.000	0.000	0.000
17	A	155	HIS	0	-0.015	0.007	27.755	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	156	ARG	1	0.855	0.879	25.434	-11.838	-11.838	0.000	0.000	0.000	0.000
19	A	157	ALA	0	0.067	0.029	25.085	0.507	0.507	0.000	0.000	0.000	0.000
20	A	158	SER	0	0.008	-0.008	24.136	0.303	0.303	0.000	0.000	0.000	0.000
21	A	159	ALA	0	0.008	0.006	21.055	0.652	0.652	0.000	0.000	0.000	0.000
22	A	160	GLU	-1	-0.916	-0.955	20.385	13.079	13.079	0.000	0.000	0.000	0.000
23	A	161	ALA	0	-0.025	-0.003	21.444	0.360	0.360	0.000	0.000	0.000	0.000
24	A	162	ILE	0	0.039	0.008	16.744	0.442	0.442	0.000	0.000	0.000	0.000
25	A	163	ARG	1	0.948	0.980	16.787	-14.382	-14.382	0.000	0.000	0.000	0.000
26	A	164	ALA	0	-0.023	-0.008	16.768	0.660	0.660	0.000	0.000	0.000	0.000
27	A	165	ALA	0	0.027	0.011	17.068	0.127	0.127	0.000	0.000	0.000	0.000
28	A	166	PHE	0	-0.004	-0.010	10.551	0.251	0.251	0.000	0.000	0.000	0.000
29	A	167	ASN	0	-0.030	-0.021	12.595	1.826	1.826	0.000	0.000	0.000	0.000
30	A	168	GLN	0	-0.091	-0.051	14.310	-0.713	-0.713	0.000	0.000	0.000	0.000
31	A	169	GLU	-1	-0.855	-0.909	13.013	18.116	18.116	0.000	0.000	0.000	0.000
32	A	170	PHE	0	-0.017	-0.021	8.245	1.227	1.227	0.000	0.000	0.000	0.000
33	A	171	GLY	0	0.031	0.036	8.884	1.502	1.502	0.000	0.000	0.000	0.000
34	A	172	ASP	-1	-0.925	-0.965	9.838	26.257	26.257	0.000	0.000	0.000	0.000
35	A	173	GLU	-1	-0.798	-0.881	3.287	59.691	60.830	0.044	-0.538	-0.644	-0.004
36	A	174	TYR	0	-0.034	-0.032	6.736	5.950	5.950	0.000	0.000	0.000	0.000
37	A	175	GLN	0	-0.032	-0.008	9.488	-1.838	-1.838	0.000	0.000	0.000	0.000
38	A	176	VAL	0	-0.001	-0.012	12.439	0.390	0.390	0.000	0.000	0.000	0.000
39	A	177	PHE	0	0.004	0.000	14.146	-1.537	-1.537	0.000	0.000	0.000	0.000
40	A	178	ILE	0	-0.013	-0.018	17.851	0.334	0.334	0.000	0.000	0.000	0.000
41	A	179	THR	0	-0.028	-0.013	20.908	-0.334	-0.334	0.000	0.000	0.000	0.000
42	A	180	ASP	-1	-0.790	-0.856	23.444	12.466	12.466	0.000	0.000	0.000	0.000
43	A	181	LEU	0	-0.091	-0.063	24.364	-0.433	-0.433	0.000	0.000	0.000	0.000
44	A	231	ILE	0	0.108	0.052	28.715	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	232	ALA	0	-0.009	-0.015	28.035	0.452	0.452	0.000	0.000	0.000	0.000
46	A	233	ARG	1	0.994	0.979	27.415	-9.179	-9.179	0.000	0.000	0.000	0.000
47	A	234	GLU	-1	-0.792	-0.849	27.446	11.136	11.136	0.000	0.000	0.000	0.000
48	A	235	ILE	0	0.046	0.022	22.611	0.529	0.529	0.000	0.000	0.000	0.000
49	A	236	ALA	0	-0.036	-0.026	22.867	0.725	0.725	0.000	0.000	0.000	0.000
50	A	237	GLN	0	0.033	0.020	23.424	0.474	0.474	0.000	0.000	0.000	0.000
51	A	238	GLY	0	0.028	0.017	21.819	0.451	0.451	0.000	0.000	0.000	0.000
52	A	239	LEU	0	-0.002	-0.019	17.896	0.774	0.774	0.000	0.000	0.000	0.000
53	A	240	MET	0	0.013	0.013	17.719	1.009	1.009	0.000	0.000	0.000	0.000
54	A	241	LYS	1	0.916	0.958	18.968	-12.349	-12.349	0.000	0.000	0.000	0.000
55	A	242	TYR	0	0.033	0.015	16.426	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	243	GLN	0	-0.055	-0.014	13.771	2.214	2.214	0.000	0.000	0.000	0.000
57	A	244	PRO	0	-0.013	0.007	12.549	1.981	1.981	0.000	0.000	0.000	0.000
58	A	245	ASP	-1	-0.736	-0.843	7.505	41.614	41.614	0.000	0.000	0.000	0.000
59	A	246	ILE	0	-0.009	-0.008	9.949	-0.366	-0.366	0.000	0.000	0.000	0.000
60	A	247	ILE	0	-0.034	-0.013	12.184	-1.005	-1.005	0.000	0.000	0.000	0.000
61	A	248	ILE	0	0.013	0.015	14.627	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	249	SER	0	-0.017	-0.014	18.161	-0.675	-0.675	0.000	0.000	0.000	0.000
63	A	250	VAL	0	0.041	0.016	21.817	0.149	0.149	0.000	0.000	0.000	0.000
64	A	251	HIS	0	0.062	-0.010	24.245	-0.365	-0.365	0.000	0.000	0.000	0.000
65	A	252	PRO	0	0.031	0.038	27.150	0.268	0.268	0.000	0.000	0.000	0.000
66	A	253	LEU	0	0.014	0.005	29.541	-0.122	-0.122	0.000	0.000	0.000	0.000
67	A	254	MET	0	-0.077	-0.017	24.298	0.194	0.194	0.000	0.000	0.000	0.000
68	A	255	GLN	0	0.063	0.053	24.102	1.223	1.223	0.000	0.000	0.000	0.000
69	A	256	HIS	0	0.022	-0.004	25.204	0.550	0.550	0.000	0.000	0.000	0.000
70	A	257	VAL	0	-0.006	0.007	27.468	0.067	0.067	0.000	0.000	0.000	0.000
71	A	258	PRO	0	0.044	0.015	22.444	0.122	0.122	0.000	0.000	0.000	0.000
72	A	259	LEU	0	0.019	0.024	21.117	0.375	0.375	0.000	0.000	0.000	0.000
73	A	260	ARG	1	0.951	0.980	23.393	-10.585	-10.585	0.000	0.000	0.000	0.000
74	A	261	VAL	0	-0.012	-0.003	23.112	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	262	LEU	0	0.042	0.033	17.091	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	263	ARG	1	0.933	0.965	20.277	-12.300	-12.300	0.000	0.000	0.000	0.000
77	A	264	SER	0	-0.075	-0.046	22.597	-0.126	-0.126	0.000	0.000	0.000	0.000
78	A	265	LYS	1	0.877	0.945	20.462	-14.748	-14.748	0.000	0.000	0.000	0.000
79	A	266	GLY	0	0.039	0.032	20.046	0.520	0.520	0.000	0.000	0.000	0.000
80	A	267	LEU	0	-0.007	-0.018	15.604	0.937	0.937	0.000	0.000	0.000	0.000
81	A	268	LEU	0	-0.001	0.006	15.565	1.268	1.268	0.000	0.000	0.000	0.000
82	A	269	LYS	1	0.988	0.989	15.453	-17.087	-17.087	0.000	0.000	0.000	0.000
83	A	270	LYS	1	0.850	0.934	11.745	-18.712	-18.712	0.000	0.000	0.000	0.000
84	A	271	ILE	0	0.013	0.015	10.752	2.264	2.264	0.000	0.000	0.000	0.000
85	A	272	VAL	0	0.021	0.027	10.919	-2.082	-2.082	0.000	0.000	0.000	0.000
86	A	273	PHE	0	0.027	-0.008	13.455	-0.424	-0.424	0.000	0.000	0.000	0.000
87	A	274	THR	0	-0.024	-0.019	15.537	-0.425	-0.425	0.000	0.000	0.000	0.000
88	A	275	THR	0	-0.001	-0.011	18.390	-0.135	-0.135	0.000	0.000	0.000	0.000
89	A	276	VAL	0	-0.014	0.003	20.036	0.111	0.111	0.000	0.000	0.000	0.000
90	A	277	ILE	0	-0.040	-0.017	22.744	-0.351	-0.351	0.000	0.000	0.000	0.000
91	A	278	THR	0	-0.002	-0.018	26.345	-0.162	-0.162	0.000	0.000	0.000	0.000
92	A	279	ASP	-1	-0.758	-0.833	28.766	9.605	9.605	0.000	0.000	0.000	0.000
93	A	280	LEU	0	0.019	-0.021	30.642	0.256	0.256	0.000	0.000	0.000	0.000
94	A	281	SER	0	-0.021	-0.020	32.726	-0.103	-0.103	0.000	0.000	0.000	0.000
95	A	282	THR	0	-0.040	-0.031	34.987	-0.040	-0.040	0.000	0.000	0.000	0.000
96	A	283	CYS	0	-0.020	0.015	32.400	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	284	HIS	1	0.819	0.878	33.239	-9.515	-9.515	0.000	0.000	0.000	0.000
98	A	285	PRO	0	0.003	-0.019	32.804	0.332	0.332	0.000	0.000	0.000	0.000
99	A	286	THR	0	-0.026	-0.029	31.275	0.078	0.078	0.000	0.000	0.000	0.000
100	A	287	TRP	0	-0.015	0.002	25.634	0.501	0.501	0.000	0.000	0.000	0.000
101	A	288	PHE	0	-0.014	-0.005	26.983	0.506	0.506	0.000	0.000	0.000	0.000
102	A	289	HIS	0	0.030	-0.008	25.401	-0.115	-0.115	0.000	0.000	0.000	0.000
103	A	290	LYS	1	0.920	0.967	25.059	-10.204	-10.204	0.000	0.000	0.000	0.000
104	A	291	LEU	0	-0.028	-0.009	22.692	0.171	0.171	0.000	0.000	0.000	0.000
105	A	292	VAL	0	-0.025	0.010	20.466	0.715	0.715	0.000	0.000	0.000	0.000
106	A	293	THR	0	0.012	0.009	14.892	-0.076	-0.076	0.000	0.000	0.000	0.000
107	A	294	ARG	1	0.820	0.892	16.328	-18.844	-18.844	0.000	0.000	0.000	0.000
108	A	295	CYS	0	-0.037	-0.016	19.369	-0.276	-0.276	0.000	0.000	0.000	0.000
109	A	296	TYR	0	0.005	-0.022	16.026	-0.360	-0.360	0.000	0.000	0.000	0.000
110	A	297	CYS	0	-0.035	-0.011	22.541	-0.512	-0.512	0.000	0.000	0.000	0.000
111	A	298	PRO	0	0.028	0.013	26.248	0.143	0.143	0.000	0.000	0.000	0.000
112	A	299	SER	0	0.020	-0.015	28.050	-0.116	-0.116	0.000	0.000	0.000	0.000
113	A	300	THR	0	0.014	-0.012	30.108	0.212	0.212	0.000	0.000	0.000	0.000
114	A	301	GLU	-1	-0.773	-0.871	32.094	9.546	9.546	0.000	0.000	0.000	0.000
115	A	302	VAL	0	-0.006	0.000	29.031	-0.075	-0.075	0.000	0.000	0.000	0.000
116	A	303	ALA	0	0.035	0.015	28.428	0.129	0.129	0.000	0.000	0.000	0.000
117	A	304	LYS	1	0.973	0.986	29.758	-9.151	-9.151	0.000	0.000	0.000	0.000
118	A	305	ARG	1	0.892	0.951	32.554	-9.679	-9.679	0.000	0.000	0.000	0.000
119	A	306	ALA	0	0.037	0.017	27.903	-0.087	-0.087	0.000	0.000	0.000	0.000
120	A	307	GLN	0	0.018	-0.004	30.046	-0.218	-0.218	0.000	0.000	0.000	0.000
121	A	308	LYS	1	0.954	0.987	31.587	-8.425	-8.425	0.000	0.000	0.000	0.000
122	A	309	ALA	0	-0.053	-0.019	30.674	-0.219	-0.219	0.000	0.000	0.000	0.000
123	A	310	GLY	0	0.000	-0.003	31.528	0.040	0.040	0.000	0.000	0.000	0.000
124	A	311	LEU	0	-0.046	-0.019	24.865	0.152	0.152	0.000	0.000	0.000	0.000
125	A	312	GLU	-1	-0.836	-0.904	24.669	12.910	12.910	0.000	0.000	0.000	0.000
126	A	313	THR	0	0.010	-0.009	25.190	0.399	0.399	0.000	0.000	0.000	0.000
127	A	314	SER	0	0.017	0.000	20.897	0.500	0.500	0.000	0.000	0.000	0.000
128	A	315	GLN	0	-0.011	-0.006	20.524	0.211	0.211	0.000	0.000	0.000	0.000
129	A	316	ILE	0	-0.010	-0.003	21.751	0.336	0.336	0.000	0.000	0.000	0.000
130	A	317	LYS	1	0.835	0.929	19.772	-15.128	-15.128	0.000	0.000	0.000	0.000
131	A	318	VAL	0	-0.006	-0.006	23.256	-0.244	-0.244	0.000	0.000	0.000	0.000
132	A	319	TYR	0	-0.027	-0.030	18.859	-0.238	-0.238	0.000	0.000	0.000	0.000
133	A	320	GLY	0	0.047	0.014	24.269	-0.269	-0.269	0.000	0.000	0.000	0.000
134	A	321	LEU	0	-0.032	-0.007	24.966	0.391	0.391	0.000	0.000	0.000	0.000
135	A	322	PRO	0	-0.037	-0.004	21.964	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	323	VAL	0	0.025	0.009	23.996	-0.447	-0.447	0.000	0.000	0.000	0.000
137	A	324	ARG	1	0.753	0.838	23.455	-10.284	-10.284	0.000	0.000	0.000	0.000
138	A	325	PRO	0	0.070	0.021	20.040	-0.538	-0.538	0.000	0.000	0.000	0.000
139	A	326	SER	0	-0.088	-0.058	22.987	-0.121	-0.121	0.000	0.000	0.000	0.000
140	A	327	PHE	0	0.008	0.007	26.020	-0.299	-0.299	0.000	0.000	0.000	0.000
141	A	328	VAL	0	-0.001	0.005	24.550	-0.398	-0.398	0.000	0.000	0.000	0.000
142	A	329	LYS	1	0.947	1.001	23.618	-12.393	-12.393	0.000	0.000	0.000	0.000
143	A	330	PRO	0	0.029	0.022	27.839	-0.291	-0.291	0.000	0.000	0.000	0.000
144	A	331	VAL	0	-0.036	-0.025	31.076	0.089	0.089	0.000	0.000	0.000	0.000
145	A	332	ARG	1	0.799	0.872	33.921	-8.240	-8.240	0.000	0.000	0.000	0.000
146	A	333	PRO	0	0.058	0.026	37.016	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	334	LYS	1	0.838	0.902	40.538	-7.407	-7.407	0.000	0.000	0.000	0.000
148	A	335	VAL	0	0.059	0.026	42.365	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	336	GLU	-1	-0.871	-0.933	39.654	7.734	7.734	0.000	0.000	0.000	0.000
150	A	337	LEU	0	-0.054	-0.014	37.167	0.031	0.031	0.000	0.000	0.000	0.000
151	A	338	ARG	1	0.770	0.874	41.042	-6.845	-6.845	0.000	0.000	0.000	0.000
152	A	339	ARG	1	0.843	0.889	44.530	-6.724	-6.724	0.000	0.000	0.000	0.000
153	A	340	GLU	-1	-0.863	-0.902	39.078	7.742	7.742	0.000	0.000	0.000	0.000
154	A	341	LEU	0	-0.050	-0.026	39.854	0.034	0.034	0.000	0.000	0.000	0.000
155	A	342	GLY	0	0.018	0.024	43.548	-0.071	-0.071	0.000	0.000	0.000	0.000
156	A	343	MET	0	-0.093	-0.035	44.999	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	344	ASP	-1	-0.720	-0.848	48.343	6.068	6.068	0.000	0.000	0.000	0.000
158	A	345	GLU	-1	-0.801	-0.873	47.874	6.589	6.589	0.000	0.000	0.000	0.000
159	A	346	ASN	0	-0.063	-0.029	48.523	0.131	0.131	0.000	0.000	0.000	0.000
160	A	347	LEU	0	0.003	0.011	50.736	0.073	0.073	0.000	0.000	0.000	0.000
161	A	348	PRO	0	-0.002	0.025	49.019	0.176	0.176	0.000	0.000	0.000	0.000
162	A	349	ALA	0	0.036	0.000	46.108	-0.087	-0.087	0.000	0.000	0.000	0.000
163	A	350	VAL	0	-0.019	-0.017	45.763	0.136	0.136	0.000	0.000	0.000	0.000
164	A	351	LEU	0	0.028	0.013	38.892	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	352	LEU	0	-0.021	-0.017	43.534	0.010	0.010	0.000	0.000	0.000	0.000
166	A	353	MET	0	0.001	0.002	37.913	0.003	0.003	0.000	0.000	0.000	0.000
167	A	354	GLY	0	0.051	0.001	42.418	-0.130	-0.130	0.000	0.000	0.000	0.000
168	A	355	GLY	0	-0.046	-0.018	40.974	-0.109	-0.109	0.000	0.000	0.000	0.000
169	A	356	GLY	0	-0.029	-0.027	40.197	0.176	0.176	0.000	0.000	0.000	0.000
170	A	357	GLU	-1	-0.857	-0.925	40.308	7.897	7.897	0.000	0.000	0.000	0.000
171	A	358	GLY	0	0.021	0.001	42.554	0.111	0.111	0.000	0.000	0.000	0.000
172	A	359	MET	0	-0.043	-0.005	42.882	-0.052	-0.052	0.000	0.000	0.000	0.000
173	A	360	GLY	0	0.053	0.039	45.791	-0.099	-0.099	0.000	0.000	0.000	0.000
174	A	361	PRO	0	-0.006	-0.022	49.145	0.086	0.086	0.000	0.000	0.000	0.000
175	A	362	ILE	0	0.044	0.043	46.367	-0.088	-0.088	0.000	0.000	0.000	0.000
176	A	363	GLU	-1	-0.752	-0.852	50.111	5.775	5.775	0.000	0.000	0.000	0.000
177	A	364	ALA	0	0.010	0.001	53.146	-0.076	-0.076	0.000	0.000	0.000	0.000
178	A	365	THR	0	-0.009	-0.019	49.879	-0.064	-0.064	0.000	0.000	0.000	0.000
179	A	366	ALA	0	0.022	0.012	51.098	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	367	ARG	1	0.894	0.940	52.712	-5.586	-5.586	0.000	0.000	0.000	0.000
181	A	368	ALA	0	-0.022	-0.006	55.766	-0.094	-0.094	0.000	0.000	0.000	0.000
182	A	369	LEU	0	0.006	-0.012	50.348	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	370	ALA	0	0.017	0.006	54.853	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	371	ASP	-1	-0.806	-0.883	56.961	5.129	5.129	0.000	0.000	0.000	0.000
185	A	372	ALA	0	-0.082	-0.031	56.806	-0.093	-0.093	0.000	0.000	0.000	0.000
186	A	373	LEU	0	-0.017	0.001	52.710	0.006	0.006	0.000	0.000	0.000	0.000
187	A	374	TYR	0	0.004	0.000	57.315	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	375	ASP	-1	-0.801	-0.873	60.503	4.880	4.880	0.000	0.000	0.000	0.000
189	A	376	LYS	1	0.824	0.879	63.508	-5.111	-5.111	0.000	0.000	0.000	0.000
190	A	377	ASN	0	-0.081	-0.040	66.498	-0.127	-0.127	0.000	0.000	0.000	0.000
191	A	378	LEU	0	-0.003	-0.004	63.990	-0.065	-0.065	0.000	0.000	0.000	0.000
192	A	379	GLY	0	-0.005	0.015	65.336	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	380	GLU	-1	-0.952	-0.974	60.178	5.313	5.313	0.000	0.000	0.000	0.000
194	A	381	ALA	0	-0.037	-0.028	56.535	0.019	0.019	0.000	0.000	0.000	0.000
195	A	382	VAL	0	0.036	0.015	56.354	0.041	0.041	0.000	0.000	0.000	0.000
196	A	383	GLY	0	0.011	-0.009	53.124	0.095	0.095	0.000	0.000	0.000	0.000
197	A	384	GLN	0	-0.058	-0.038	49.110	-0.089	-0.089	0.000	0.000	0.000	0.000
198	A	385	VAL	0	-0.014	-0.020	48.145	0.103	0.103	0.000	0.000	0.000	0.000
199	A	386	LEU	0	0.022	0.015	41.635	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	387	ILE	0	0.016	0.005	44.510	0.144	0.144	0.000	0.000	0.000	0.000
201	A	388	ILE	0	0.012	0.006	38.995	0.043	0.043	0.000	0.000	0.000	0.000
202	A	389	CYS	0	-0.023	0.008	42.072	0.022	0.022	0.000	0.000	0.000	0.000
203	A	390	GLY	0	0.034	0.012	39.089	0.056	0.056	0.000	0.000	0.000	0.000
204	A	391	ARG	1	0.947	0.953	37.437	-8.265	-8.265	0.000	0.000	0.000	0.000
205	A	392	ASN	0	0.002	0.022	40.950	-0.200	-0.200	0.000	0.000	0.000	0.000
206	A	393	LYS	1	0.981	0.982	44.496	-6.959	-6.959	0.000	0.000	0.000	0.000
207	A	394	LYS	1	0.978	0.986	46.118	-6.255	-6.255	0.000	0.000	0.000	0.000
208	A	395	LEU	0	0.031	0.019	46.853	-0.135	-0.135	0.000	0.000	0.000	0.000
209	A	396	GLN	0	0.065	0.010	44.818	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	397	SER	0	-0.001	0.009	48.068	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	398	LYS	1	0.836	0.936	51.105	-5.876	-5.876	0.000	0.000	0.000	0.000
212	A	399	LEU	0	0.010	-0.005	49.027	-0.094	-0.094	0.000	0.000	0.000	0.000
213	A	400	SER	0	-0.048	-0.053	50.181	-0.066	-0.066	0.000	0.000	0.000	0.000
214	A	401	SER	0	-0.021	-0.023	52.235	-0.062	-0.062	0.000	0.000	0.000	0.000
215	A	402	LEU	0	-0.087	-0.028	55.188	-0.113	-0.113	0.000	0.000	0.000	0.000
216	A	403	ASP	-1	-0.863	-0.921	56.879	5.379	5.379	0.000	0.000	0.000	0.000
217	A	404	TRP	0	-0.087	-0.064	53.587	0.040	0.040	0.000	0.000	0.000	0.000
218	A	405	LYS	1	0.854	0.919	57.930	-5.234	-5.234	0.000	0.000	0.000	0.000
219	A	406	ILE	0	-0.008	0.021	53.721	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	407	PRO	0	0.040	0.014	51.956	0.028	0.028	0.000	0.000	0.000	0.000
221	A	408	VAL	0	0.002	0.004	50.640	0.104	0.104	0.000	0.000	0.000	0.000
222	A	409	GLN	0	0.007	0.016	46.462	0.083	0.083	0.000	0.000	0.000	0.000
223	A	410	VAL	0	-0.019	-0.012	46.949	0.097	0.097	0.000	0.000	0.000	0.000
224	A	411	LYS	1	0.830	0.908	41.960	-7.130	-7.130	0.000	0.000	0.000	0.000
225	A	412	GLY	0	0.029	0.014	42.271	-0.072	-0.072	0.000	0.000	0.000	0.000
226	A	413	PHE	0	-0.020	-0.022	32.323	0.054	0.054	0.000	0.000	0.000	0.000
227	A	414	ILE	0	0.029	0.006	35.913	-0.134	-0.134	0.000	0.000	0.000	0.000
228	A	415	THR	0	-0.020	-0.010	31.357	0.072	0.072	0.000	0.000	0.000	0.000
229	A	416	LYS	1	0.876	0.935	31.169	-8.855	-8.855	0.000	0.000	0.000	0.000
230	A	417	MET	0	0.023	0.017	32.962	-0.381	-0.381	0.000	0.000	0.000	0.000
231	A	418	GLU	-1	-0.727	-0.862	29.543	10.249	10.249	0.000	0.000	0.000	0.000
232	A	419	GLU	-1	-0.810	-0.885	33.423	8.691	8.691	0.000	0.000	0.000	0.000
233	A	420	CYS	0	-0.027	-0.007	36.375	-0.278	-0.278	0.000	0.000	0.000	0.000
234	A	421	MET	0	-0.037	-0.016	35.343	-0.157	-0.157	0.000	0.000	0.000	0.000
235	A	422	GLY	0	0.035	0.026	37.129	-0.128	-0.128	0.000	0.000	0.000	0.000
236	A	423	ALA	0	0.034	0.019	38.316	-0.167	-0.167	0.000	0.000	0.000	0.000
237	A	424	CYS	0	-0.064	-0.017	41.195	-0.281	-0.281	0.000	0.000	0.000	0.000
238	A	425	ASP	-1	-0.752	-0.860	42.499	7.082	7.082	0.000	0.000	0.000	0.000
239	A	426	CYS	0	-0.027	0.009	43.436	-0.043	-0.043	0.000	0.000	0.000	0.000
240	A	427	ILE	0	-0.012	-0.004	38.907	0.058	0.058	0.000	0.000	0.000	0.000
241	A	428	ILE	0	0.016	0.026	42.914	-0.060	-0.060	0.000	0.000	0.000	0.000
242	A	429	THR	0	-0.012	-0.032	39.202	0.113	0.113	0.000	0.000	0.000	0.000
243	A	430	LYS	1	0.887	0.973	38.114	-8.466	-8.466	0.000	0.000	0.000	0.000
244	A	431	ALA	0	0.022	0.022	38.952	0.166	0.166	0.000	0.000	0.000	0.000
245	A	432	GLY	0	0.049	0.021	35.569	0.202	0.202	0.000	0.000	0.000	0.000
246	A	433	PRO	0	-0.007	-0.006	30.954	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	434	GLY	0	0.024	-0.006	30.297	0.090	0.090	0.000	0.000	0.000	0.000
248	A	435	THR	0	0.026	0.010	31.141	0.121	0.121	0.000	0.000	0.000	0.000
249	A	436	ILE	0	0.023	0.025	34.522	-0.160	-0.160	0.000	0.000	0.000	0.000
250	A	437	ALA	0	0.003	0.002	29.824	-0.066	-0.066	0.000	0.000	0.000	0.000
251	A	438	GLU	-1	-0.795	-0.887	30.583	10.315	10.315	0.000	0.000	0.000	0.000
252	A	439	ALA	0	0.043	0.005	32.422	-0.092	-0.092	0.000	0.000	0.000	0.000
253	A	440	MET	0	-0.024	-0.007	33.677	-0.049	-0.049	0.000	0.000	0.000	0.000
254	A	441	ILE	0	-0.026	-0.013	28.517	-0.035	-0.035	0.000	0.000	0.000	0.000
255	A	442	ARG	1	0.793	0.891	31.043	-9.762	-9.762	0.000	0.000	0.000	0.000
256	A	443	GLY	0	0.046	0.038	35.700	-0.220	-0.220	0.000	0.000	0.000	0.000
257	A	444	LEU	0	-0.048	-0.001	38.287	-0.261	-0.261	0.000	0.000	0.000	0.000
258	A	445	PRO	0	0.000	0.008	40.260	0.131	0.131	0.000	0.000	0.000	0.000
259	A	446	ILE	0	-0.002	-0.011	38.057	-0.035	-0.035	0.000	0.000	0.000	0.000
260	A	447	ILE	0	-0.007	0.007	42.639	-0.118	-0.118	0.000	0.000	0.000	0.000
261	A	448	LEU	0	0.010	-0.013	40.213	0.078	0.078	0.000	0.000	0.000	0.000
262	A	449	ASN	0	0.077	0.026	44.106	-0.245	-0.245	0.000	0.000	0.000	0.000
263	A	450	GLY	0	-0.013	-0.013	44.557	-0.145	-0.145	0.000	0.000	0.000	0.000
264	A	451	TYR	0	0.005	-0.007	40.757	0.177	0.177	0.000	0.000	0.000	0.000
265	A	452	ILE	0	0.004	0.010	37.046	-0.205	-0.205	0.000	0.000	0.000	0.000
266	A	453	ALA	0	0.043	0.014	39.955	0.130	0.130	0.000	0.000	0.000	0.000
267	A	454	GLY	0	0.018	0.014	40.371	0.104	0.104	0.000	0.000	0.000	0.000
268	A	455	GLN	0	-0.029	-0.008	34.701	0.261	0.261	0.000	0.000	0.000	0.000
269	A	456	GLU	-1	-0.788	-0.920	35.997	8.797	8.797	0.000	0.000	0.000	0.000
270	A	457	ALA	0	0.001	0.009	37.468	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	458	GLY	0	0.040	0.021	37.238	-0.129	-0.129	0.000	0.000	0.000	0.000
272	A	459	ASN	0	-0.009	-0.012	34.240	0.257	0.257	0.000	0.000	0.000	0.000
273	A	460	VAL	0	0.020	0.013	37.162	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	461	PRO	0	0.023	0.014	39.660	-0.057	-0.057	0.000	0.000	0.000	0.000
275	A	462	TYR	0	0.021	0.006	32.889	0.094	0.094	0.000	0.000	0.000	0.000
276	A	463	VAL	0	0.019	0.023	38.028	0.094	0.094	0.000	0.000	0.000	0.000
277	A	464	VAL	0	-0.016	-0.006	39.938	-0.076	-0.076	0.000	0.000	0.000	0.000
278	A	465	GLU	-1	-0.899	-0.948	41.947	7.101	7.101	0.000	0.000	0.000	0.000
279	A	466	ASN	0	-0.099	-0.052	37.569	-0.075	-0.075	0.000	0.000	0.000	0.000
280	A	467	GLY	0	0.030	0.024	41.326	0.023	0.023	0.000	0.000	0.000	0.000
281	A	468	CYS	0	-0.059	-0.019	39.518	0.053	0.053	0.000	0.000	0.000	0.000
282	A	469	GLY	0	0.047	-0.005	41.711	0.070	0.070	0.000	0.000	0.000	0.000
283	A	470	LYS	1	0.819	0.906	43.995	-6.535	-6.535	0.000	0.000	0.000	0.000
284	A	471	PHE	0	0.001	-0.007	44.682	0.157	0.157	0.000	0.000	0.000	0.000
285	A	472	SER	0	0.011	-0.026	47.312	-0.141	-0.141	0.000	0.000	0.000	0.000
286	A	473	LYS	1	0.794	0.896	46.986	-6.726	-6.726	0.000	0.000	0.000	0.000
287	A	474	SER	0	-0.010	-0.011	50.323	-0.055	-0.055	0.000	0.000	0.000	0.000
288	A	475	PRO	0	0.003	-0.008	53.408	0.011	0.011	0.000	0.000	0.000	0.000
289	A	476	LYS	1	1.000	1.014	54.381	-5.349	-5.349	0.000	0.000	0.000	0.000
290	A	477	GLU	-1	-0.786	-0.847	54.086	5.911	5.911	0.000	0.000	0.000	0.000
291	A	478	ILE	0	-0.018	-0.006	49.408	0.048	0.048	0.000	0.000	0.000	0.000
292	A	479	SER	0	-0.024	-0.043	51.945	0.008	0.008	0.000	0.000	0.000	0.000
293	A	480	LYS	1	0.841	0.914	54.065	-5.608	-5.608	0.000	0.000	0.000	0.000
294	A	481	ILE	0	0.003	0.005	49.674	0.000	0.000	0.000	0.000	0.000	0.000
295	A	482	VAL	0	0.005	0.001	49.170	0.049	0.049	0.000	0.000	0.000	0.000
296	A	483	ALA	0	0.020	0.005	51.621	0.002	0.002	0.000	0.000	0.000	0.000
297	A	484	ASP	-1	-0.815	-0.897	54.345	5.656	5.656	0.000	0.000	0.000	0.000
298	A	485	TRP	0	-0.070	-0.073	45.918	0.041	0.041	0.000	0.000	0.000	0.000
299	A	486	PHE	0	-0.013	-0.022	48.366	0.085	0.085	0.000	0.000	0.000	0.000
300	A	487	GLY	0	0.076	0.042	53.121	-0.082	-0.082	0.000	0.000	0.000	0.000
301	A	488	PRO	0	-0.054	-0.005	55.973	0.038	0.038	0.000	0.000	0.000	0.000
302	A	489	ALA	0	-0.012	-0.011	53.342	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	490	SER	0	0.025	0.018	51.642	0.145	0.145	0.000	0.000	0.000	0.000
304	A	491	LYS	1	1.034	1.001	50.323	-5.626	-5.626	0.000	0.000	0.000	0.000
305	A	492	GLU	-1	-0.794	-0.864	49.461	6.561	6.561	0.000	0.000	0.000	0.000
306	A	493	LEU	0	0.014	0.016	46.028	0.175	0.175	0.000	0.000	0.000	0.000
307	A	494	GLU	-1	-0.912	-0.964	45.719	6.647	6.647	0.000	0.000	0.000	0.000
308	A	495	ILE	0	-0.011	-0.009	44.918	0.201	0.201	0.000	0.000	0.000	0.000
309	A	496	MET	0	-0.046	-0.015	43.979	0.221	0.221	0.000	0.000	0.000	0.000
310	A	497	SER	0	-0.047	-0.022	41.355	0.247	0.247	0.000	0.000	0.000	0.000
311	A	498	GLN	0	0.020	-0.003	40.111	0.382	0.382	0.000	0.000	0.000	0.000
312	A	499	ASN	0	-0.045	-0.020	39.688	0.260	0.260	0.000	0.000	0.000	0.000
313	A	500	ALA	0	0.022	0.002	37.897	0.261	0.261	0.000	0.000	0.000	0.000
314	A	501	LEU	0	-0.001	-0.001	35.656	0.333	0.333	0.000	0.000	0.000	0.000
315	A	502	ARG	1	0.850	0.929	34.684	-7.799	-7.799	0.000	0.000	0.000	0.000
316	A	503	LEU	0	-0.008	0.000	34.060	0.266	0.266	0.000	0.000	0.000	0.000
317	A	504	ALA	0	-0.003	0.017	31.830	0.366	0.366	0.000	0.000	0.000	0.000
318	A	505	LYS	1	0.820	0.914	27.128	-10.303	-10.303	0.000	0.000	0.000	0.000
319	A	506	PRO	0	0.057	0.023	26.537	0.434	0.434	0.000	0.000	0.000	0.000
320	A	507	GLU	-1	-0.816	-0.919	22.181	13.287	13.287	0.000	0.000	0.000	0.000
321	A	508	ALA	0	-0.019	0.009	21.466	0.808	0.808	0.000	0.000	0.000	0.000
322	A	509	VAL	0	-0.027	-0.019	19.420	0.692	0.692	0.000	0.000	0.000	0.000
323	A	510	PHE	0	0.073	0.040	17.328	0.763	0.763	0.000	0.000	0.000	0.000
324	A	511	LYS	1	0.849	0.929	16.606	-12.381	-12.381	0.000	0.000	0.000	0.000
325	A	512	ILE	0	-0.022	-0.016	17.349	0.698	0.698	0.000	0.000	0.000	0.000
326	A	513	VAL	0	0.011	0.011	12.935	0.995	0.995	0.000	0.000	0.000	0.000
327	A	514	HIS	0	0.011	-0.018	12.437	3.269	3.269	0.000	0.000	0.000	0.000
328	A	515	ASP	-1	-0.797	-0.836	12.531	20.927	20.927	0.000	0.000	0.000	0.000
329	A	516	MET	0	-0.044	-0.029	12.370	1.242	1.242	0.000	0.000	0.000	0.000
330	A	517	HIS	0	0.009	0.029	6.079	1.719	1.719	0.000	0.000	0.000	0.000
331	A	518	GLU	-1	-0.783	-0.890	8.134	37.158	37.158	0.000	0.000	0.000	0.000
332	A	519	LEU	0	-0.114	-0.042	10.270	0.059	0.059	0.000	0.000	0.000	0.000
333	A	520	VAL	0	-0.016	-0.024	5.918	-0.241	-0.241	0.000	0.000	0.000	0.000
334	A	521	ARG	1	0.896	0.951	3.598	-47.911	-47.270	0.006	-0.239	-0.408	0.002
335	A	522	LYS	1	0.801	0.908	6.471	-27.133	-27.133	0.000	0.000	0.000	0.000
336	A	523	LYS	1	0.889	0.947	6.335	-34.970	-34.970	0.000	0.000	0.000	0.000

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