FMO DATABASE

FMODB ID: P7JMK

Calculation Name: 2QA6-B-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4-(6-hydroxy-1h-indazol-3-yl)benzene-1,3-diol

ligand 3-letter code: KN2

PDB ID: 2QA6

Chain ID: B

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2018-02-16

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20180117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	237
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3126728.561521
FMO2-HF: Nuclear repulsion	3028603.928554
FMO2-HF: Total energy	-98124.632967
FMO2-MP2: Total energy	-98401.121301

3D Structure

Snapshot

Ligand structure

KN2

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.
-118.797	-114.310	92.430	-42.352	-54.570	0.126

Interactive mode: IFIE and PIEDA for fragment #237(B:1:KN2)

Summations of interaction energy for fragment #237(B:1:KN2)

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.
-118.797	-114.31	92.43	-42.352	-54.57	-0.126

Interaction energy analysis for fragmet #237(B:1:KN2)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.126 / q_NPA : -0.160

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].
1	B	309	SER	1	0.869	0.903	30.762	0.100	0.100	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.089	0.066	26.006	0.008	0.008	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.012	-0.002	29.938	0.011	0.011	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.089	0.044	26.977	-0.010	-0.010	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.839	-0.931	25.979	-0.107	-0.107	0.000	0.000	0.000	0.000
6	B	314	GLN	0	-0.037	-0.021	26.240	-0.015	-0.015	0.000	0.000	0.000	0.000
7	B	315	MET	0	-0.008	0.000	22.814	-0.032	-0.032	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.032	0.009	21.166	-0.022	-0.022	0.000	0.000	0.000	0.000
9	B	317	SER	0	0.013	0.012	21.005	-0.031	-0.031	0.000	0.000	0.000	0.000
10	B	318	ALA	0	-0.032	-0.007	21.289	-0.038	-0.038	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.029	-0.021	17.506	-0.045	-0.045	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.029	-0.016	16.814	-0.055	-0.055	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.931	-0.967	17.219	-0.445	-0.445	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.097	-0.043	16.346	-0.060	-0.060	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.810	-0.894	11.376	-0.860	-0.860	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.040	-0.004	8.975	-0.023	-0.023	0.000	0.000	0.000	0.000
17	B	325	PRO	0	-0.007	0.000	10.141	0.125	0.125	0.000	0.000	0.000	0.000
18	B	326	ILE	0	0.010	0.004	7.540	-0.432	-0.432	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.041	-0.016	6.405	0.503	0.503	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.020	0.000	7.425	-0.032	-0.032	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.037	0.012	7.275	-0.515	-0.515	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.882	-0.932	8.619	-1.421	-1.421	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.087	-0.040	10.921	0.367	0.367	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.781	-0.862	12.024	-0.449	-0.449	0.000	0.000	0.000	0.000
25	B	333	PRO	0	-0.032	-0.015	15.236	0.108	0.108	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.086	-0.063	17.145	0.075	0.075	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.861	0.930	12.526	0.397	0.397	0.000	0.000	0.000	0.000
28	B	336	PRO	0	0.009	-0.001	17.178	0.023	0.023	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.016	0.006	11.039	-0.032	-0.032	0.000	0.000	0.000	0.000
30	B	338	SER	0	-0.006	-0.006	12.583	-0.014	-0.014	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.803	-0.900	8.394	0.635	0.635	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.078	0.033	8.703	0.267	0.267	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.006	-0.004	9.729	-0.023	-0.023	0.000	0.000	0.000	0.000
34	B	342	MET	0	-0.030	-0.007	6.709	-0.447	-0.447	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.045	0.012	2.758	-2.122	-0.736	0.520	-0.481	-1.425	0.006
36	B	344	GLY	0	0.016	0.018	5.587	-0.242	-0.242	0.000	0.000	0.000	0.000
37	B	345	LEU	0	-0.049	-0.029	6.887	-0.757	-0.757	0.000	0.000	0.000	0.000
38	B	346	LEU	0	0.001	-0.003	2.366	-5.005	-2.492	3.914	-1.688	-4.739	0.007
39	B	347	THR	0	0.013	0.005	1.816	-20.004	-21.704	10.350	-4.464	-4.187	-0.054
40	B	348	ASN	0	0.054	0.031	4.282	-0.660	-0.454	-0.001	-0.022	-0.183	0.000
41	B	349	LEU	0	-0.053	-0.023	2.733	-0.276	1.337	0.337	-0.408	-1.543	0.000
42	B	350	ALA	0	0.020	0.007	2.491	-1.924	0.247	1.152	-0.934	-2.389	-0.001
43	B	351	ASP	-1	-0.864	-0.932	3.905	-0.577	-0.187	0.017	-0.078	-0.329	0.000
44	B	352	ARG	1	0.867	0.921	7.098	4.347	4.347	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.861	-0.904	1.405	-43.112	-62.107	41.545	-17.964	-4.586	-0.112
46	B	354	LEU	0	0.032	0.014	5.863	1.177	1.177	0.000	0.000	0.000	0.000
47	B	355	VAL	0	0.027	0.020	8.353	0.618	0.618	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.027	-0.010	8.759	0.620	0.620	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.004	0.025	7.260	0.493	0.493	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.036	0.033	10.172	0.318	0.318	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.079	-0.074	13.455	0.337	0.337	0.000	0.000	0.000	0.000
52	B	360	TRP	0	0.012	0.007	11.774	0.097	0.097	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.037	0.008	13.604	0.136	0.136	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.907	0.955	15.273	0.736	0.736	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.885	0.957	17.348	0.646	0.646	0.000	0.000	0.000	0.000
56	B	364	VAL	0	0.015	0.024	16.205	0.031	0.031	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.034	-0.024	19.056	0.028	0.028	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.040	0.012	22.666	0.020	0.020	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.008	-0.014	17.892	0.011	0.011	0.000	0.000	0.000	0.000
60	B	368	VAL	0	-0.047	-0.043	21.664	0.007	0.007	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.940	-0.946	23.578	-0.163	-0.163	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.041	0.001	21.795	0.018	0.018	0.000	0.000	0.000	0.000
63	B	371	THR	0	-0.013	-0.005	25.466	-0.028	-0.028	0.000	0.000	0.000	0.000
64	B	372	LEU	0	0.034	-0.008	22.466	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	373	HIS	0	-0.022	0.015	22.752	-0.008	-0.008	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.825	-0.935	22.916	-0.031	-0.031	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.068	-0.029	19.920	-0.030	-0.030	0.000	0.000	0.000	0.000
68	B	376	VAL	0	0.004	-0.010	18.546	-0.031	-0.031	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.039	0.025	17.979	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.056	-0.026	17.168	0.062	0.062	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.033	-0.022	12.851	0.026	0.026	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.913	-0.961	13.126	0.026	0.026	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.093	-0.029	13.265	0.152	0.152	0.000	0.000	0.000	0.000
74	B	382	ALA	0	0.000	-0.005	11.921	0.164	0.164	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.061	0.030	5.905	0.071	0.071	0.000	0.000	0.000	0.000
76	B	384	LEU	0	0.020	0.015	2.647	-2.135	-0.301	0.561	-0.553	-1.842	0.004
77	B	385	GLU	-1	-0.846	-0.939	5.298	0.506	0.506	0.000	0.000	0.000	0.000
78	B	386	ILE	0	-0.020	-0.011	6.576	-0.082	-0.082	0.000	0.000	0.000	0.000
79	B	387	LEU	0	0.020	0.024	2.815	-2.577	-0.180	1.351	-0.857	-2.891	0.006
80	B	388	MET	0	-0.060	-0.032	2.458	-3.335	-0.394	1.968	-1.349	-3.560	-0.010
81	B	389	ILE	0	-0.028	-0.011	3.674	0.464	0.563	0.001	0.043	-0.143	0.000
82	B	390	GLY	0	0.025	0.008	5.542	-0.035	-0.035	0.000	0.000	0.000	0.000
83	B	391	LEU	0	-0.023	0.007	2.354	-3.049	-0.565	2.180	-1.331	-3.334	0.015
84	B	392	VAL	0	-0.024	0.006	4.460	-0.337	-0.269	0.000	-0.024	-0.043	0.000
85	B	393	TRP	0	0.023	0.011	7.281	-0.048	-0.048	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.855	0.918	2.325	-3.742	-1.396	1.041	-1.392	-1.995	0.019
87	B	395	SER	0	-0.034	-0.011	7.469	-0.051	-0.051	0.000	0.000	0.000	0.000
88	B	396	MET	0	-0.032	0.021	10.031	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-0.904	-0.968	12.771	0.191	0.191	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.078	-0.033	12.862	-0.121	-0.121	0.000	0.000	0.000	0.000
91	B	399	PRO	0	-0.002	-0.004	13.660	0.145	0.145	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.041	-0.021	14.338	-0.055	-0.055	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.929	0.946	12.666	-0.379	-0.379	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.014	0.004	6.232	0.002	0.002	0.000	0.000	0.000	0.000
95	B	403	LEU	0	-0.008	-0.001	7.909	-0.135	-0.135	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.039	0.006	2.882	-4.326	-0.830	1.866	-1.104	-4.258	0.017
97	B	405	ALA	0	0.037	0.022	4.404	-2.346	-2.194	-0.001	-0.013	-0.139	0.000
98	B	406	PRO	0	0.009	0.015	7.191	0.556	0.556	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.028	-0.021	10.434	-0.015	-0.015	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.040	-0.025	6.186	-0.008	-0.008	0.000	0.000	0.000	0.000
101	B	409	LEU	0	-0.003	0.014	8.680	0.165	0.165	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.024	-0.010	7.970	-0.014	-0.014	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.818	-0.913	11.557	0.926	0.926	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.877	0.894	11.691	-0.991	-0.991	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.091	-0.053	12.116	0.113	0.113	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.069	0.040	11.650	0.002	0.002	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.056	0.032	8.743	0.117	0.117	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.879	0.932	9.194	-0.867	-0.867	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.069	-0.012	10.093	-0.166	-0.166	0.000	0.000	0.000	0.000
110	B	418	VAL	0	0.002	-0.003	4.856	-0.107	-0.107	0.000	0.000	0.000	0.000
111	B	419	GLU	-1	-0.891	-0.943	7.695	0.479	0.479	0.000	0.000	0.000	0.000
112	B	420	GLY	0	0.025	0.007	6.378	-0.380	-0.380	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.009	0.016	3.221	-3.505	-1.060	0.903	-0.868	-2.481	0.010
114	B	422	VAL	0	-0.027	-0.021	5.254	0.937	1.004	-0.001	0.000	-0.066	0.000
115	B	423	GLU	-1	-0.837	-0.928	7.563	1.352	1.352	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.021	0.008	2.448	-2.068	-0.554	1.843	-0.913	-2.444	0.009
117	B	425	PHE	0	0.010	-0.009	5.919	-0.278	-0.278	0.000	0.000	0.000	0.000
118	B	426	ASP	-1	-0.787	-0.876	7.226	1.024	1.024	0.000	0.000	0.000	0.000
119	B	427	MET	0	-0.074	-0.015	6.719	-0.418	-0.418	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.044	0.003	3.791	-0.834	-0.365	0.006	-0.101	-0.375	0.000
121	B	429	LEU	0	0.001	0.006	8.169	-0.392	-0.392	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.023	0.003	11.321	-0.254	-0.254	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.002	-0.007	10.051	-0.213	-0.213	0.000	0.000	0.000	0.000
124	B	432	SER	0	0.031	-0.004	10.209	-0.175	-0.175	0.000	0.000	0.000	0.000
125	B	433	SER	0	-0.027	-0.029	11.691	-0.157	-0.157	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.919	0.956	14.890	-0.527	-0.527	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.034	0.004	10.316	-0.064	-0.064	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.975	0.997	14.371	-0.578	-0.578	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.077	-0.022	16.998	-0.052	-0.052	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.085	-0.033	18.264	-0.018	-0.018	0.000	0.000	0.000	0.000
131	B	439	ASN	0	0.020	0.017	19.508	-0.037	-0.037	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.018	-0.008	13.729	-0.030	-0.030	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.018	0.007	17.299	-0.036	-0.036	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.040	0.018	15.886	0.000	0.000	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.895	-0.961	16.564	-0.138	-0.138	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.771	-0.883	18.029	0.086	0.086	0.000	0.000	0.000	0.000
137	B	445	PHE	0	-0.021	-0.010	9.037	0.028	0.028	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.034	0.027	13.743	0.007	0.007	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.019	-0.004	15.135	-0.017	-0.017	0.000	0.000	0.000	0.000
140	B	448	LEU	0	0.004	-0.002	13.744	0.020	0.020	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.819	0.908	9.219	0.816	0.816	0.000	0.000	0.000	0.000
142	B	450	SER	0	0.014	-0.019	12.568	-0.028	-0.028	0.000	0.000	0.000	0.000
143	B	451	ILE	0	-0.044	-0.014	15.617	0.018	0.018	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.037	-0.022	10.166	0.025	0.025	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.005	0.008	13.714	0.031	0.031	0.000	0.000	0.000	0.000
146	B	454	LEU	0	0.015	0.009	14.756	0.017	0.017	0.000	0.000	0.000	0.000
147	B	455	ASN	0	0.063	0.041	17.322	0.008	0.008	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.102	-0.054	13.530	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.092	0.023	16.532	0.053	0.053	0.000	0.000	0.000	0.000
150	B	458	VAL	0	0.004	0.024	18.491	-0.007	-0.007	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.135	-0.100	20.129	-0.015	-0.015	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.026	-0.010	18.997	-0.014	-0.014	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.015	0.028	21.944	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	462	LEU	0	-0.012	-0.008	23.403	0.008	0.008	0.000	0.000	0.000	0.000
155	B	463	SER	0	0.002	0.005	26.561	-0.018	-0.018	0.000	0.000	0.000	0.000
156	B	464	SER	0	0.028	-0.006	29.803	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	465	THR	0	-0.052	-0.034	32.484	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	466	LEU	0	0.022	0.013	34.810	0.003	0.003	0.000	0.000	0.000	0.000
159	B	467	LYS	1	0.915	0.958	30.814	0.066	0.066	0.000	0.000	0.000	0.000
160	B	468	SER	0	0.072	0.020	30.170	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.008	-0.001	29.634	0.008	0.008	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.914	-0.961	31.768	-0.032	-0.032	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.814	-0.901	27.055	-0.099	-0.099	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.918	0.971	26.652	-0.089	-0.089	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.908	-0.957	27.467	0.018	0.018	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.084	-0.032	26.173	0.015	0.015	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.056	0.028	22.220	-0.010	-0.010	0.000	0.000	0.000	0.000
168	B	476	HIS	0	0.001	0.003	24.316	-0.004	-0.004	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.988	0.990	26.339	0.017	0.017	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.028	-0.006	22.624	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	479	LEU	0	-0.002	-0.012	19.627	-0.008	-0.008	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.910	-0.947	23.345	0.047	0.047	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.913	0.961	25.726	0.061	0.061	0.000	0.000	0.000	0.000
174	B	482	ILE	0	-0.001	0.011	19.373	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	483	THR	0	0.016	0.016	22.822	0.016	0.016	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.926	-0.958	24.292	0.002	0.002	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.104	-0.077	23.206	-0.008	-0.008	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.015	0.006	19.394	0.001	0.001	0.000	0.000	0.000	0.000
179	B	487	ILE	0	0.028	0.019	23.382	0.006	0.006	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.025	-0.012	26.785	0.009	0.009	0.000	0.000	0.000	0.000
181	B	489	LEU	0	-0.002	-0.004	21.743	-0.007	-0.007	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.053	-0.020	22.570	0.007	0.007	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.042	-0.014	26.665	0.007	0.007	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.934	0.957	26.542	0.079	0.079	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.030	-0.002	26.619	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	494	GLY	0	-0.019	0.005	28.740	0.006	0.006	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.027	-0.004	26.020	0.011	0.011	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.011	-0.008	30.448	-0.005	-0.005	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.053	0.013	31.590	0.006	0.006	0.000	0.000	0.000	0.000
190	B	498	GLN	0	0.000	-0.003	31.855	0.010	0.010	0.000	0.000	0.000	0.000
191	B	499	GLN	0	0.025	0.002	28.978	0.004	0.004	0.000	0.000	0.000	0.000
192	B	500	GLN	0	-0.010	0.004	27.604	0.007	0.007	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.057	0.020	26.731	0.002	0.002	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.061	-0.027	26.620	0.018	0.018	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.808	0.891	20.379	-0.116	-0.116	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.016	0.013	22.191	0.023	0.023	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.030	0.005	21.848	0.015	0.015	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.029	-0.020	20.773	0.032	0.032	0.000	0.000	0.000	0.000
199	B	507	LEU	0	0.009	-0.002	16.992	0.050	0.050	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.033	0.013	16.765	0.039	0.039	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.031	-0.012	18.102	0.040	0.040	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.029	-0.013	13.195	0.074	0.074	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.033	0.020	13.149	0.098	0.098	0.000	0.000	0.000	0.000
204	B	512	SER	0	-0.026	0.008	13.883	0.075	0.075	0.000	0.000	0.000	0.000
205	B	513	HIS	0	-0.042	-0.031	10.787	0.134	0.134	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.023	-0.005	8.592	0.210	0.210	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.943	1.002	8.837	-0.389	-0.389	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.058	-0.023	9.805	0.096	0.096	0.000	0.000	0.000	0.000
209	B	517	MET	0	-0.003	-0.004	5.657	0.255	0.255	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.034	0.029	4.968	0.998	1.054	-0.001	-0.006	-0.049	0.000
211	B	519	ASN	0	0.049	0.015	6.353	0.413	0.413	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.930	0.968	6.513	-1.519	-1.519	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.041	0.011	2.818	-0.983	0.224	0.783	-0.926	-1.065	0.007
214	B	522	MET	0	0.045	0.039	3.602	-0.971	-0.752	0.005	0.310	-0.534	0.000
215	B	523	GLU	-1	-0.936	-0.970	6.475	0.533	0.533	0.000	0.000	0.000	0.000
216	B	524	HIS	0	-0.070	-0.016	1.806	-20.650	-25.517	16.195	-6.048	-5.279	-0.051
217	B	525	LEU	0	0.042	0.000	2.387	-2.197	-2.413	5.898	-1.173	-4.509	0.002
218	B	526	TYR	0	0.060	0.035	5.010	-0.273	-0.204	-0.001	-0.004	-0.064	0.000
219	B	527	SER	0	-0.030	-0.010	7.230	-0.132	-0.132	0.000	0.000	0.000	0.000
220	B	528	MET	0	-0.032	-0.024	4.545	-0.057	0.066	-0.001	-0.004	-0.118	0.000
221	B	529	LYS	1	0.949	0.997	7.800	-0.500	-0.500	0.000	0.000	0.000	0.000
222	B	530	CYS	0	-0.075	-0.050	10.074	-0.121	-0.121	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.865	0.959	9.515	-0.426	-0.426	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.053	-0.026	12.698	-0.004	-0.004	0.000	0.000	0.000	0.000
225	B	533	VAL	0	0.002	0.009	8.610	-0.049	-0.049	0.000	0.000	0.000	0.000
226	B	534	VAL	0	-0.048	-0.027	6.650	-0.048	-0.048	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.026	-0.002	10.077	0.055	0.055	0.000	0.000	0.000	0.000
228	B	536	LEU	0	0.002	-0.008	7.203	-0.029	-0.029	0.000	0.000	0.000	0.000
229	B	537	TYR	0	0.059	0.034	8.553	-0.135	-0.135	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.864	-0.937	11.741	-0.292	-0.292	0.000	0.000	0.000	0.000
231	B	539	LEU	0	0.026	0.031	11.472	0.075	0.075	0.000	0.000	0.000	0.000
232	B	540	LEU	0	-0.013	-0.023	5.790	0.128	0.128	0.000	0.000	0.000	0.000
233	B	541	LEU	0	-0.086	-0.059	10.210	0.375	0.375	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.965	-0.966	12.611	-0.224	-0.224	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.119	-0.055	10.674	0.031	0.031	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.978	-0.983	7.984	0.838	0.838	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(B:1:KN2)