FMO DATABASE

FMODB ID: K92G3

Calculation Name: 3K66-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K66

Chain ID: A

ChEMBL ID:

UniProt ID: Q10651

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2437025.436492
FMO2-HF: Nuclear repulsion	2345571.216409
FMO2-HF: Total energy	-91454.220083
FMO2-MP2: Total energy	-91720.868935

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:234:SER)

Summations of interaction energy for fragment #1(A:234:SER)

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.
1.353	4.188	0.021	-1.654	-1.202	0.006

Interaction energy analysis for fragmet #1(A:234:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.018

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	236	ASP	-1	-0.752	-0.842	3.448	0.858	3.693	0.021	-1.654	-1.202	0.006
4	A	237	PRO	0	0.008	-0.005	5.917	-0.272	-0.272	0.000	0.000	0.000	0.000
5	A	238	TYR	0	-0.005	-0.036	7.049	-0.176	-0.176	0.000	0.000	0.000	0.000
6	A	239	PHE	0	0.017	-0.005	8.126	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	240	LYS	1	0.845	0.926	4.950	0.023	0.023	0.000	0.000	0.000	0.000
8	A	241	ILE	0	-0.019	0.013	10.177	0.060	0.060	0.000	0.000	0.000	0.000
9	A	242	ALA	0	0.047	0.013	12.891	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	243	ASN	0	0.059	0.070	16.183	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	244	TRP	0	-0.007	-0.011	15.481	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	245	THR	0	0.048	-0.012	19.162	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	246	ASN	0	-0.038	-0.013	19.932	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	247	GLU	-1	-0.658	-0.790	17.355	0.013	0.013	0.000	0.000	0.000	0.000
15	A	248	HIS	0	-0.043	-0.023	19.084	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	249	ASP	-1	-0.782	-0.886	19.772	0.127	0.127	0.000	0.000	0.000	0.000
17	A	250	ASP	-1	-0.873	-0.955	14.834	0.201	0.201	0.000	0.000	0.000	0.000
18	A	251	PHE	0	-0.010	0.003	15.279	0.013	0.013	0.000	0.000	0.000	0.000
19	A	252	LYS	1	0.921	0.963	16.904	-0.085	-0.085	0.000	0.000	0.000	0.000
20	A	253	LYS	1	0.827	0.915	15.154	-0.208	-0.208	0.000	0.000	0.000	0.000
21	A	254	ALA	0	-0.016	-0.018	12.552	0.010	0.010	0.000	0.000	0.000	0.000
22	A	255	GLU	-1	-0.829	-0.900	13.852	-0.144	-0.144	0.000	0.000	0.000	0.000
23	A	256	MET	0	-0.014	0.003	16.548	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	257	ARG	1	0.838	0.891	9.408	-0.339	-0.339	0.000	0.000	0.000	0.000
25	A	258	MET	0	-0.037	-0.001	12.999	-0.080	-0.080	0.000	0.000	0.000	0.000
26	A	259	ASP	-1	-0.837	-0.915	13.843	-0.183	-0.183	0.000	0.000	0.000	0.000
27	A	260	GLU	-1	-0.892	-0.947	15.398	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	261	LYS	1	0.950	0.976	7.703	1.217	1.217	0.000	0.000	0.000	0.000
29	A	262	HIS	0	-0.007	-0.015	13.996	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	263	ARG	1	0.939	0.946	16.356	0.095	0.095	0.000	0.000	0.000	0.000
31	A	264	LYS	1	0.848	0.934	14.806	0.139	0.139	0.000	0.000	0.000	0.000
32	A	265	LYS	1	0.816	0.891	12.606	0.683	0.683	0.000	0.000	0.000	0.000
33	A	266	VAL	0	0.012	0.005	17.507	0.014	0.014	0.000	0.000	0.000	0.000
34	A	267	ASP	-1	-0.877	-0.928	20.920	-0.119	-0.119	0.000	0.000	0.000	0.000
35	A	268	LYS	1	0.842	0.908	18.438	0.280	0.280	0.000	0.000	0.000	0.000
36	A	269	VAL	0	-0.018	-0.012	20.389	0.010	0.010	0.000	0.000	0.000	0.000
37	A	270	MET	0	0.031	0.012	22.876	0.016	0.016	0.000	0.000	0.000	0.000
38	A	271	LYS	1	0.861	0.919	24.407	0.109	0.109	0.000	0.000	0.000	0.000
39	A	272	GLU	-1	-0.784	-0.868	21.979	-0.216	-0.216	0.000	0.000	0.000	0.000
40	A	273	TRP	0	-0.043	-0.025	26.181	0.011	0.011	0.000	0.000	0.000	0.000
41	A	274	GLY	0	0.079	0.044	28.824	0.009	0.009	0.000	0.000	0.000	0.000
42	A	275	ASP	-1	-0.837	-0.882	28.415	-0.089	-0.089	0.000	0.000	0.000	0.000
43	A	276	LEU	0	-0.063	-0.043	27.979	0.006	0.006	0.000	0.000	0.000	0.000
44	A	277	GLU	-1	-0.772	-0.879	31.727	-0.077	-0.077	0.000	0.000	0.000	0.000
45	A	278	THR	0	-0.028	-0.024	34.098	0.008	0.008	0.000	0.000	0.000	0.000
46	A	279	ARG	1	0.808	0.880	34.657	0.074	0.074	0.000	0.000	0.000	0.000
47	A	280	TYR	0	-0.058	-0.054	36.450	0.004	0.004	0.000	0.000	0.000	0.000
48	A	281	ASN	0	-0.035	-0.037	38.100	0.008	0.008	0.000	0.000	0.000	0.000
49	A	282	GLU	-1	-0.821	-0.868	38.241	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	283	GLN	0	-0.007	-0.012	39.912	0.005	0.005	0.000	0.000	0.000	0.000
51	A	284	LYS	1	0.912	0.973	42.103	0.060	0.060	0.000	0.000	0.000	0.000
52	A	285	ALA	0	0.033	0.009	43.866	0.000	0.000	0.000	0.000	0.000	0.000
53	A	286	LYS	1	0.877	0.950	42.322	0.053	0.053	0.000	0.000	0.000	0.000
54	A	287	ASP	-1	-0.835	-0.932	42.873	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	288	PRO	0	0.030	0.035	44.202	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	289	LYS	1	0.950	0.973	44.735	0.050	0.050	0.000	0.000	0.000	0.000
57	A	290	GLY	0	0.009	0.005	42.191	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	291	ALA	0	-0.032	-0.034	40.233	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	292	GLU	-1	-0.818	-0.896	39.565	-0.075	-0.075	0.000	0.000	0.000	0.000
60	A	293	LYS	1	0.901	0.966	39.204	0.069	0.069	0.000	0.000	0.000	0.000
61	A	294	PHE	0	0.006	0.005	33.149	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	295	LYS	1	0.883	0.938	35.164	0.074	0.074	0.000	0.000	0.000	0.000
63	A	296	SER	0	0.006	0.004	35.323	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	297	GLN	0	-0.048	-0.036	33.328	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	298	MET	0	0.011	-0.004	30.305	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	299	ASN	0	-0.004	0.022	30.441	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	300	ALA	0	0.065	0.045	30.497	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	301	ARG	1	0.792	0.884	23.691	0.181	0.181	0.000	0.000	0.000	0.000
69	A	302	PHE	0	0.032	0.013	26.324	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	303	GLN	0	0.015	-0.008	26.605	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	304	LYS	1	0.960	0.974	25.344	0.163	0.163	0.000	0.000	0.000	0.000
72	A	305	THR	0	-0.023	-0.019	21.190	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	306	VAL	0	0.007	0.007	21.986	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	307	SER	0	0.053	0.023	22.656	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	308	SER	0	-0.020	0.004	19.339	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	309	LEU	0	0.001	-0.015	17.243	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	310	GLU	-1	-0.895	-0.936	18.974	-0.230	-0.230	0.000	0.000	0.000	0.000
78	A	311	GLU	-1	-0.944	-0.968	20.036	-0.291	-0.291	0.000	0.000	0.000	0.000
79	A	312	GLU	-1	-0.810	-0.878	13.622	-0.747	-0.747	0.000	0.000	0.000	0.000
80	A	313	HIS	0	-0.002	-0.003	16.209	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	314	LYS	1	0.887	0.926	17.562	0.262	0.262	0.000	0.000	0.000	0.000
82	A	315	ARG	1	0.791	0.861	12.112	0.771	0.771	0.000	0.000	0.000	0.000
83	A	316	MET	0	-0.087	-0.070	10.454	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	317	ARG	1	0.809	0.900	14.937	0.182	0.182	0.000	0.000	0.000	0.000
85	A	318	LYS	1	0.896	0.933	17.775	0.230	0.230	0.000	0.000	0.000	0.000
86	A	319	GLU	-1	-0.850	-0.872	11.941	-0.818	-0.818	0.000	0.000	0.000	0.000
87	A	320	ILE	0	-0.020	-0.021	13.370	0.038	0.038	0.000	0.000	0.000	0.000
88	A	321	GLU	-1	-0.852	-0.922	15.671	-0.117	-0.117	0.000	0.000	0.000	0.000
89	A	322	ALA	0	-0.023	-0.002	18.460	0.032	0.032	0.000	0.000	0.000	0.000
90	A	323	VAL	0	0.027	0.015	14.176	0.023	0.023	0.000	0.000	0.000	0.000
91	A	324	HIS	1	0.860	0.944	17.408	0.085	0.085	0.000	0.000	0.000	0.000
92	A	325	GLU	-1	-0.896	-0.968	19.010	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	326	GLU	-1	-0.933	-0.963	18.716	-0.054	-0.054	0.000	0.000	0.000	0.000
94	A	327	ARG	1	0.866	0.925	12.776	0.017	0.017	0.000	0.000	0.000	0.000
95	A	328	VAL	0	-0.029	-0.010	20.768	0.015	0.015	0.000	0.000	0.000	0.000
96	A	329	GLN	0	0.040	0.029	23.638	0.001	0.001	0.000	0.000	0.000	0.000
97	A	330	ALA	0	0.025	0.035	22.904	0.006	0.006	0.000	0.000	0.000	0.000
98	A	331	MET	0	0.003	-0.005	22.531	0.005	0.005	0.000	0.000	0.000	0.000
99	A	332	LEU	0	-0.079	-0.043	25.384	0.005	0.005	0.000	0.000	0.000	0.000
100	A	333	ASN	0	-0.050	-0.050	28.299	0.003	0.003	0.000	0.000	0.000	0.000
101	A	334	GLU	-1	-0.913	-0.934	26.404	0.041	0.041	0.000	0.000	0.000	0.000
102	A	335	LYS	1	0.952	0.986	29.310	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	336	LYS	1	0.775	0.875	31.446	0.017	0.017	0.000	0.000	0.000	0.000
104	A	337	ARG	1	0.883	0.953	30.746	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	338	ASP	-1	-0.809	-0.918	31.801	0.028	0.028	0.000	0.000	0.000	0.000
106	A	339	ALA	0	-0.029	-0.013	34.379	0.001	0.001	0.000	0.000	0.000	0.000
107	A	340	THR	0	-0.050	-0.049	36.684	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	341	HIS	0	-0.058	-0.012	37.296	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	342	ASP	-1	-0.841	-0.924	37.548	0.028	0.028	0.000	0.000	0.000	0.000
110	A	343	TYR	0	-0.074	-0.063	40.252	0.000	0.000	0.000	0.000	0.000	0.000
111	A	344	ARG	1	0.991	0.967	42.314	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	345	GLN	0	0.036	0.041	41.047	0.000	0.000	0.000	0.000	0.000	0.000
113	A	346	ALA	0	-0.022	-0.005	44.328	0.000	0.000	0.000	0.000	0.000	0.000
114	A	347	LEU	0	0.035	0.007	46.183	0.000	0.000	0.000	0.000	0.000	0.000
115	A	348	ALA	0	0.032	0.023	47.616	0.000	0.000	0.000	0.000	0.000	0.000
116	A	349	THR	0	-0.104	-0.085	47.252	0.001	0.001	0.000	0.000	0.000	0.000
117	A	350	HIS	0	-0.045	-0.052	49.929	0.002	0.002	0.000	0.000	0.000	0.000
118	A	351	VAL	0	-0.017	0.017	52.297	0.000	0.000	0.000	0.000	0.000	0.000
119	A	352	ASN	0	-0.101	-0.022	52.156	0.000	0.000	0.000	0.000	0.000	0.000
120	A	353	LYS	1	0.991	0.990	50.819	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	354	PRO	0	0.026	-0.009	53.356	0.001	0.001	0.000	0.000	0.000	0.000
122	A	355	ASN	0	0.007	0.045	46.888	0.002	0.002	0.000	0.000	0.000	0.000
123	A	356	LYS	1	0.959	0.965	49.747	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	357	HIS	0	0.009	0.003	45.760	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	358	SER	0	0.024	0.015	44.798	0.001	0.001	0.000	0.000	0.000	0.000
126	A	359	VAL	0	0.041	0.022	45.212	0.000	0.000	0.000	0.000	0.000	0.000
127	A	360	LEU	0	0.029	0.018	45.648	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	361	GLN	0	-0.017	-0.014	41.749	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	362	SER	0	0.028	0.018	41.372	0.001	0.001	0.000	0.000	0.000	0.000
130	A	363	LEU	0	0.003	0.012	41.054	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	364	LYS	1	0.913	0.960	41.817	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	365	ALA	0	-0.011	0.010	37.455	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	366	TYR	0	0.010	-0.025	37.325	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	367	ILE	0	0.002	-0.006	38.062	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	368	ARG	1	0.899	0.953	36.207	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	369	ALA	0	-0.075	-0.044	33.880	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	370	GLU	-1	-0.645	-0.771	34.031	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	371	GLU	-1	-0.724	-0.841	35.749	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	372	LYS	1	0.880	0.931	27.864	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	373	ASP	-1	-0.814	-0.900	31.327	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	374	ARG	1	0.887	0.964	32.683	0.014	0.014	0.000	0.000	0.000	0.000
142	A	375	MET	0	-0.005	0.011	30.570	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	376	HIS	0	0.037	0.023	26.706	0.004	0.004	0.000	0.000	0.000	0.000
144	A	377	THR	0	-0.019	-0.004	30.389	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	378	LEU	0	0.013	0.001	32.007	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	379	ASN	0	0.026	0.002	30.518	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	380	ARG	1	0.879	0.949	24.355	0.098	0.098	0.000	0.000	0.000	0.000
148	A	381	TYR	0	0.013	-0.007	29.713	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	382	ARG	1	0.866	0.929	32.883	0.045	0.045	0.000	0.000	0.000	0.000
150	A	383	HIS	0	0.032	0.006	27.326	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	384	LEU	0	-0.010	-0.010	27.169	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	385	LEU	0	-0.020	-0.012	30.394	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	386	LYS	1	0.779	0.879	32.279	0.062	0.062	0.000	0.000	0.000	0.000
154	A	387	ALA	0	-0.033	0.004	27.591	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	388	ASP	-1	-0.830	-0.915	27.796	-0.152	-0.152	0.000	0.000	0.000	0.000
156	A	389	SER	0	0.009	0.000	30.879	0.006	0.006	0.000	0.000	0.000	0.000
157	A	390	LYS	1	0.864	0.926	30.403	0.133	0.133	0.000	0.000	0.000	0.000
158	A	391	GLU	-1	-0.779	-0.892	26.722	-0.160	-0.160	0.000	0.000	0.000	0.000
159	A	392	ALA	0	0.014	0.021	31.201	0.004	0.004	0.000	0.000	0.000	0.000
160	A	393	ALA	0	0.028	0.000	33.431	0.007	0.007	0.000	0.000	0.000	0.000
161	A	394	ALA	0	-0.069	-0.021	32.530	0.005	0.005	0.000	0.000	0.000	0.000
162	A	395	TYR	0	0.008	-0.006	30.803	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	396	LYS	1	0.976	0.997	33.727	0.056	0.056	0.000	0.000	0.000	0.000
164	A	397	PRO	0	0.021	0.014	36.836	0.005	0.005	0.000	0.000	0.000	0.000
165	A	398	THR	0	0.033	0.001	32.440	0.005	0.005	0.000	0.000	0.000	0.000
166	A	399	VAL	0	-0.019	0.002	34.033	0.005	0.005	0.000	0.000	0.000	0.000
167	A	400	ILE	0	0.000	-0.011	36.092	0.005	0.005	0.000	0.000	0.000	0.000
168	A	401	HIS	0	-0.022	-0.004	37.485	0.003	0.003	0.000	0.000	0.000	0.000
169	A	402	ARG	1	0.911	0.927	28.627	0.057	0.057	0.000	0.000	0.000	0.000
170	A	403	LEU	0	-0.003	-0.006	36.724	0.004	0.004	0.000	0.000	0.000	0.000
171	A	404	ARG	1	0.972	1.000	39.060	0.036	0.036	0.000	0.000	0.000	0.000
172	A	405	TYR	0	0.013	-0.004	38.834	0.003	0.003	0.000	0.000	0.000	0.000
173	A	406	ILE	0	-0.037	0.010	35.281	0.003	0.003	0.000	0.000	0.000	0.000
174	A	407	ASP	-1	-0.738	-0.849	39.411	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	408	LEU	0	-0.039	-0.009	43.018	0.002	0.002	0.000	0.000	0.000	0.000
176	A	409	ARG	1	0.834	0.889	36.322	0.021	0.021	0.000	0.000	0.000	0.000
177	A	410	ILE	0	0.029	0.033	39.971	0.003	0.003	0.000	0.000	0.000	0.000
178	A	411	ASN	0	-0.036	-0.035	43.168	0.003	0.003	0.000	0.000	0.000	0.000
179	A	412	GLY	0	0.005	0.004	45.814	0.001	0.001	0.000	0.000	0.000	0.000
180	A	413	THR	0	-0.025	-0.038	42.637	0.002	0.002	0.000	0.000	0.000	0.000
181	A	414	LEU	0	-0.019	-0.007	45.230	0.002	0.002	0.000	0.000	0.000	0.000
182	A	415	ALA	0	-0.015	-0.009	48.188	0.001	0.001	0.000	0.000	0.000	0.000
183	A	416	MET	0	-0.060	-0.009	44.007	0.002	0.002	0.000	0.000	0.000	0.000
184	A	417	LEU	0	-0.013	-0.012	48.639	0.001	0.001	0.000	0.000	0.000	0.000
185	A	418	ARG	1	0.925	0.973	51.972	0.005	0.005	0.000	0.000	0.000	0.000
186	A	419	ASP	-1	-0.889	-0.929	54.113	0.001	0.001	0.000	0.000	0.000	0.000
187	A	420	PHE	0	-0.036	-0.013	51.652	0.001	0.001	0.000	0.000	0.000	0.000
188	A	421	PRO	0	0.054	0.046	56.021	0.000	0.000	0.000	0.000	0.000	0.000
189	A	422	ASP	-1	-0.854	-0.937	57.347	0.008	0.008	0.000	0.000	0.000	0.000
190	A	423	LEU	0	0.007	-0.014	51.364	0.000	0.000	0.000	0.000	0.000	0.000
191	A	424	GLU	-1	-0.944	-0.988	53.894	0.000	0.000	0.000	0.000	0.000	0.000
192	A	425	LYS	1	0.907	0.957	55.280	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	426	TYR	0	-0.004	-0.016	56.310	0.000	0.000	0.000	0.000	0.000	0.000
194	A	427	VAL	0	0.002	0.003	49.807	0.000	0.000	0.000	0.000	0.000	0.000
195	A	428	ARG	1	1.002	1.007	51.210	0.002	0.002	0.000	0.000	0.000	0.000
196	A	429	PRO	0	0.014	0.015	51.318	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	430	ILE	0	0.005	0.010	49.412	0.000	0.000	0.000	0.000	0.000	0.000
198	A	431	ALA	0	0.000	-0.006	46.897	0.000	0.000	0.000	0.000	0.000	0.000
199	A	432	VAL	0	-0.005	-0.008	46.978	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	433	THR	0	0.015	0.009	48.293	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	434	TYR	0	0.033	0.036	40.724	0.001	0.001	0.000	0.000	0.000	0.000
202	A	435	TRP	0	-0.069	-0.028	41.901	0.000	0.000	0.000	0.000	0.000	0.000
203	A	436	LYS	1	0.839	0.912	44.094	0.005	0.005	0.000	0.000	0.000	0.000
204	A	437	ASP	-1	-0.869	-0.955	45.501	0.000	0.000	0.000	0.000	0.000	0.000
205	A	438	TYR	0	-0.039	-0.036	36.187	0.000	0.000	0.000	0.000	0.000	0.000
206	A	439	ARG	1	0.718	0.801	40.661	0.014	0.014	0.000	0.000	0.000	0.000
207	A	440	ASP	-1	-0.832	-0.901	41.229	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	441	GLU	-1	-0.979	-0.984	40.322	0.006	0.006	0.000	0.000	0.000	0.000
209	A	442	VAL	0	-0.052	-0.030	35.175	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	443	SER	0	-0.109	-0.060	36.611	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	444	PRO	0	0.041	0.012	38.513	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	445	ASP	-1	-0.946	-0.960	41.796	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	446	ILE	0	-0.035	-0.016	39.704	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	447	SER	0	0.050	0.017	43.198	0.000	0.000	0.000	0.000	0.000	0.000
215	A	448	VAL	0	-0.050	-0.017	41.482	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	449	GLU	-1	-0.761	-0.849	38.934	-0.053	-0.053	0.000	0.000	0.000	0.000
217	A	450	ASP	-1	-0.955	-0.970	42.169	-0.042	-0.042	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:234:SER)