FMO DATABASE

FMODB ID: 379LL

Calculation Name: 5H5M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H5M

Chain ID: A

ChEMBL ID:

UniProt ID: P90947

Base Structure: X-ray

Registration Date: 2023-09-26

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	361
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5456378.456592
FMO2-HF: Nuclear repulsion	5311767.951294
FMO2-HF: Total energy	-144610.505298
FMO2-MP2: Total energy	-145028.669443

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:270:GLY)

Summations of interaction energy for fragment #1(A:270:GLY)

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.
-3.626	1.509	2.897	-3.489	-4.543	-0.017

Interaction energy analysis for fragmet #1(A:270:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.009

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	272	LEU	0	-0.019	-0.008	3.791	-0.574	0.457	-0.013	-0.485	-0.533	0.001
4	A	273	ILE	0	0.003	0.012	2.670	0.273	0.535	0.393	-0.188	-0.467	0.000
5	A	274	ASN	0	0.019	0.001	3.103	1.587	2.144	0.011	-0.199	-0.368	0.000
6	A	275	GLU	-1	-0.825	-0.851	6.392	0.227	0.227	0.000	0.000	0.000	0.000
7	A	276	ILE	0	0.013	-0.003	8.371	0.301	0.301	0.000	0.000	0.000	0.000
8	A	277	ASP	-1	-0.809	-0.882	8.650	-1.124	-1.124	0.000	0.000	0.000	0.000
9	A	278	THR	0	-0.034	-0.039	9.898	0.275	0.275	0.000	0.000	0.000	0.000
10	A	279	PHE	0	0.026	0.026	12.244	0.151	0.151	0.000	0.000	0.000	0.000
11	A	280	GLN	0	0.024	0.001	13.911	0.078	0.078	0.000	0.000	0.000	0.000
12	A	281	ASN	0	-0.025	-0.022	14.389	0.089	0.089	0.000	0.000	0.000	0.000
13	A	282	ARG	1	0.798	0.877	15.462	0.320	0.320	0.000	0.000	0.000	0.000
14	A	283	ILE	0	0.001	0.005	18.087	0.045	0.045	0.000	0.000	0.000	0.000
15	A	284	GLU	-1	-0.892	-0.913	20.470	-0.257	-0.257	0.000	0.000	0.000	0.000
16	A	285	ILE	0	-0.051	-0.017	22.459	0.001	0.001	0.000	0.000	0.000	0.000
17	A	286	ASP	-1	-0.768	-0.879	24.637	-0.111	-0.111	0.000	0.000	0.000	0.000
18	A	287	PRO	0	0.043	0.027	28.097	0.008	0.008	0.000	0.000	0.000	0.000
19	A	288	ALA	0	-0.064	-0.036	30.436	0.008	0.008	0.000	0.000	0.000	0.000
20	A	289	HIS	0	-0.143	-0.094	27.648	0.009	0.009	0.000	0.000	0.000	0.000
21	A	290	TYR	0	-0.035	-0.019	25.589	0.003	0.003	0.000	0.000	0.000	0.000
22	A	291	ARG	1	0.917	0.959	27.503	0.091	0.091	0.000	0.000	0.000	0.000
23	A	292	ARG	1	0.922	0.950	27.745	0.068	0.068	0.000	0.000	0.000	0.000
24	A	293	GLY	0	-0.057	-0.037	27.908	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	294	THR	0	-0.082	-0.056	25.286	0.012	0.012	0.000	0.000	0.000	0.000
26	A	295	ASP	-1	-0.791	-0.914	23.414	-0.134	-0.134	0.000	0.000	0.000	0.000
27	A	296	ARG	1	0.823	0.911	22.927	0.085	0.085	0.000	0.000	0.000	0.000
28	A	297	PRO	0	-0.015	-0.008	22.948	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	298	ASP	-1	-0.832	-0.893	18.638	-0.193	-0.193	0.000	0.000	0.000	0.000
30	A	299	LEU	0	0.048	0.043	18.081	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	300	GLU	-1	-0.826	-0.897	18.586	-0.128	-0.128	0.000	0.000	0.000	0.000
32	A	301	GLY	0	-0.006	-0.006	18.111	0.002	0.002	0.000	0.000	0.000	0.000
33	A	302	HIS	0	-0.074	-0.058	11.676	0.104	0.104	0.000	0.000	0.000	0.000
34	A	303	CYS	0	0.015	0.006	13.977	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	304	GLU	-1	-0.779	-0.856	15.559	-0.131	-0.131	0.000	0.000	0.000	0.000
36	A	305	ARG	1	0.788	0.884	11.374	0.332	0.332	0.000	0.000	0.000	0.000
37	A	306	ILE	0	0.004	0.014	10.946	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	307	VAL	0	0.023	0.016	12.135	0.016	0.016	0.000	0.000	0.000	0.000
39	A	308	SER	0	-0.028	-0.025	12.979	0.045	0.045	0.000	0.000	0.000	0.000
40	A	309	GLY	0	-0.010	-0.005	9.522	0.065	0.065	0.000	0.000	0.000	0.000
41	A	310	SER	0	-0.018	-0.049	10.361	0.021	0.021	0.000	0.000	0.000	0.000
42	A	311	ALA	0	0.015	0.010	12.308	0.029	0.029	0.000	0.000	0.000	0.000
43	A	312	SER	0	-0.036	-0.003	11.003	0.047	0.047	0.000	0.000	0.000	0.000
44	A	313	ILE	0	-0.015	0.000	8.150	0.022	0.022	0.000	0.000	0.000	0.000
45	A	314	ALA	0	-0.028	-0.014	12.528	0.007	0.007	0.000	0.000	0.000	0.000
46	A	315	ASP	-1	-0.928	-0.965	15.996	0.007	0.007	0.000	0.000	0.000	0.000
47	A	316	ALA	0	0.010	0.021	14.670	0.028	0.028	0.000	0.000	0.000	0.000
48	A	317	GLU	-1	-0.940	-0.982	16.782	0.033	0.033	0.000	0.000	0.000	0.000
49	A	318	SER	0	-0.054	-0.041	16.496	0.004	0.004	0.000	0.000	0.000	0.000
50	A	319	THR	0	-0.076	-0.046	15.674	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	320	ARG	1	0.797	0.869	18.325	0.018	0.018	0.000	0.000	0.000	0.000
52	A	321	GLU	-1	-0.764	-0.890	20.865	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	322	ASN	0	-0.004	-0.010	23.121	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	323	ARG	1	0.826	0.896	16.531	0.111	0.111	0.000	0.000	0.000	0.000
55	A	324	LYS	1	0.929	0.973	18.688	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	325	GLN	0	-0.033	-0.038	19.763	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	326	LYS	1	0.861	0.943	20.223	0.107	0.107	0.000	0.000	0.000	0.000
58	A	327	ILE	0	-0.013	0.005	14.785	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	328	VAL	0	0.051	0.029	17.846	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	329	ALA	0	-0.021	-0.011	20.110	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	330	GLU	-1	-0.794	-0.909	18.497	-0.203	-0.203	0.000	0.000	0.000	0.000
62	A	331	CYS	0	-0.031	0.005	16.597	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	332	ASN	0	-0.030	-0.024	18.719	0.000	0.000	0.000	0.000	0.000	0.000
64	A	333	ASN	0	-0.032	-0.030	22.006	0.015	0.015	0.000	0.000	0.000	0.000
65	A	334	LEU	0	0.005	0.011	15.826	0.002	0.002	0.000	0.000	0.000	0.000
66	A	335	ARG	1	0.797	0.858	19.728	0.106	0.106	0.000	0.000	0.000	0.000
67	A	336	GLN	0	-0.100	-0.053	21.817	0.007	0.007	0.000	0.000	0.000	0.000
68	A	337	ALA	0	0.035	0.012	22.338	0.006	0.006	0.000	0.000	0.000	0.000
69	A	338	LEU	0	-0.006	0.003	19.643	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	339	GLN	0	-0.031	-0.032	22.987	0.018	0.018	0.000	0.000	0.000	0.000
71	A	340	GLU	-1	-0.872	-0.912	26.208	-0.112	-0.112	0.000	0.000	0.000	0.000
72	A	341	LEU	0	0.020	0.020	22.903	0.007	0.007	0.000	0.000	0.000	0.000
73	A	342	LEU	0	-0.019	-0.016	23.407	0.007	0.007	0.000	0.000	0.000	0.000
74	A	343	THR	0	-0.093	-0.058	27.275	0.014	0.014	0.000	0.000	0.000	0.000
75	A	344	GLU	-1	-0.806	-0.881	29.958	-0.089	-0.089	0.000	0.000	0.000	0.000
76	A	345	TYR	0	0.009	-0.016	24.376	0.011	0.011	0.000	0.000	0.000	0.000
77	A	346	GLU	-1	-0.829	-0.867	29.451	-0.083	-0.083	0.000	0.000	0.000	0.000
78	A	347	LYS	1	0.806	0.885	32.591	0.096	0.096	0.000	0.000	0.000	0.000
79	A	348	SER	0	0.042	0.042	33.018	0.002	0.002	0.000	0.000	0.000	0.000
80	A	349	THR	0	-0.082	-0.050	35.463	0.006	0.006	0.000	0.000	0.000	0.000
81	A	350	GLY	0	0.004	-0.007	38.714	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	351	ARG	1	0.812	0.887	38.461	0.073	0.073	0.000	0.000	0.000	0.000
83	A	352	ARG	1	0.851	0.924	34.131	0.078	0.078	0.000	0.000	0.000	0.000
84	A	353	ASP	-1	-0.828	-0.925	31.806	-0.122	-0.122	0.000	0.000	0.000	0.000
85	A	354	ASP	-1	-0.879	-0.924	33.815	-0.073	-0.073	0.000	0.000	0.000	0.000
86	A	355	ASN	0	-0.098	-0.057	33.917	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	356	ASP	-1	-0.858	-0.923	34.189	-0.101	-0.101	0.000	0.000	0.000	0.000
88	A	357	ASP	-1	-0.892	-0.942	32.970	-0.102	-0.102	0.000	0.000	0.000	0.000
89	A	358	ILE	0	0.004	0.002	27.907	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	359	PRO	0	0.029	0.014	27.518	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	360	LEU	0	-0.009	-0.001	27.211	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	361	GLY	0	0.032	0.016	27.179	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	362	ILE	0	-0.007	-0.008	22.337	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	363	ALA	0	-0.016	-0.001	22.568	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	364	GLU	-1	-0.762	-0.864	23.379	-0.183	-0.183	0.000	0.000	0.000	0.000
96	A	365	VAL	0	0.024	0.007	18.999	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	366	HIS	0	-0.025	-0.010	18.606	-0.050	-0.050	0.000	0.000	0.000	0.000
98	A	367	LYS	1	0.772	0.886	18.722	0.147	0.147	0.000	0.000	0.000	0.000
99	A	368	ARG	1	0.834	0.919	19.875	0.169	0.169	0.000	0.000	0.000	0.000
100	A	369	THR	0	-0.003	-0.017	13.975	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	370	LYS	1	0.934	0.967	14.869	0.237	0.237	0.000	0.000	0.000	0.000
102	A	371	ASP	-1	-0.841	-0.907	16.107	-0.250	-0.250	0.000	0.000	0.000	0.000
103	A	372	LEU	0	-0.002	0.002	13.595	0.008	0.008	0.000	0.000	0.000	0.000
104	A	373	ARG	1	0.830	0.879	9.655	0.934	0.934	0.000	0.000	0.000	0.000
105	A	374	ARG	1	0.799	0.891	12.297	0.239	0.239	0.000	0.000	0.000	0.000
106	A	375	HIS	0	-0.025	-0.022	14.917	0.042	0.042	0.000	0.000	0.000	0.000
107	A	376	LEU	0	0.049	0.033	10.023	0.036	0.036	0.000	0.000	0.000	0.000
108	A	377	ARG	1	0.868	0.918	8.231	0.679	0.679	0.000	0.000	0.000	0.000
109	A	378	ARG	1	0.807	0.871	11.579	0.286	0.286	0.000	0.000	0.000	0.000
110	A	379	ALA	0	0.041	0.028	13.289	0.036	0.036	0.000	0.000	0.000	0.000
111	A	380	ILE	0	-0.007	0.017	8.896	0.047	0.047	0.000	0.000	0.000	0.000
112	A	381	VAL	0	0.003	0.001	12.338	0.040	0.040	0.000	0.000	0.000	0.000
113	A	382	ASP	-1	-0.791	-0.878	14.935	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	383	HIS	0	0.027	0.020	14.260	0.046	0.046	0.000	0.000	0.000	0.000
115	A	384	ILE	0	-0.029	-0.017	11.867	0.020	0.020	0.000	0.000	0.000	0.000
116	A	385	SER	0	-0.065	-0.043	16.245	0.007	0.007	0.000	0.000	0.000	0.000
117	A	386	ASP	-1	-0.767	-0.863	19.581	0.005	0.005	0.000	0.000	0.000	0.000
118	A	387	ALA	0	0.008	0.014	17.755	0.005	0.005	0.000	0.000	0.000	0.000
119	A	388	PHE	0	-0.061	-0.060	15.710	0.012	0.012	0.000	0.000	0.000	0.000
120	A	389	LEU	0	-0.025	0.010	20.722	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	390	ASP	-1	-0.774	-0.867	23.870	0.023	0.023	0.000	0.000	0.000	0.000
122	A	391	THR	0	-0.025	0.002	21.243	0.007	0.007	0.000	0.000	0.000	0.000
123	A	392	ARG	1	0.890	0.948	24.588	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	393	THR	0	0.014	-0.043	27.976	0.005	0.005	0.000	0.000	0.000	0.000
125	A	394	PRO	0	0.016	0.016	26.424	0.001	0.001	0.000	0.000	0.000	0.000
126	A	395	LEU	0	-0.007	0.002	27.613	0.002	0.002	0.000	0.000	0.000	0.000
127	A	396	ILE	0	-0.042	-0.018	29.984	0.000	0.000	0.000	0.000	0.000	0.000
128	A	397	LEU	0	0.053	0.019	32.964	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	398	LEU	0	-0.036	-0.008	30.963	0.000	0.000	0.000	0.000	0.000	0.000
130	A	399	ILE	0	-0.012	-0.034	31.974	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	400	GLU	-1	-0.949	-0.978	35.583	0.030	0.030	0.000	0.000	0.000	0.000
132	A	401	ALA	0	0.023	0.025	37.610	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	402	ALA	0	0.004	-0.002	37.321	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	403	LYS	1	0.840	0.892	37.773	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	404	GLU	-1	-0.931	-0.932	41.536	0.031	0.031	0.000	0.000	0.000	0.000
136	A	405	GLY	0	-0.044	-0.018	42.771	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	406	HIS	0	0.020	0.000	41.636	0.003	0.003	0.000	0.000	0.000	0.000
138	A	407	GLU	-1	-0.680	-0.817	40.869	0.062	0.062	0.000	0.000	0.000	0.000
139	A	408	GLU	-1	-0.925	-0.970	40.075	0.046	0.046	0.000	0.000	0.000	0.000
140	A	409	ASN	0	0.000	-0.011	38.751	0.003	0.003	0.000	0.000	0.000	0.000
141	A	410	THR	0	-0.001	-0.006	36.193	0.003	0.003	0.000	0.000	0.000	0.000
142	A	411	ARG	1	0.849	0.900	35.088	-0.061	-0.061	0.000	0.000	0.000	0.000
143	A	412	TYR	0	-0.003	0.010	33.707	0.005	0.005	0.000	0.000	0.000	0.000
144	A	413	ARG	1	0.964	0.972	32.765	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	414	SER	0	-0.039	-0.005	31.115	0.006	0.006	0.000	0.000	0.000	0.000
146	A	415	LYS	1	0.814	0.887	29.413	-0.078	-0.078	0.000	0.000	0.000	0.000
147	A	416	MET	0	0.004	0.001	28.196	0.007	0.007	0.000	0.000	0.000	0.000
148	A	417	PHE	0	-0.011	-0.001	25.629	0.005	0.005	0.000	0.000	0.000	0.000
149	A	418	GLN	0	-0.002	-0.012	22.975	0.002	0.002	0.000	0.000	0.000	0.000
150	A	419	GLU	-1	-0.823	-0.903	23.478	0.112	0.112	0.000	0.000	0.000	0.000
151	A	420	HIS	0	0.037	0.023	22.371	0.010	0.010	0.000	0.000	0.000	0.000
152	A	421	ALA	0	-0.014	-0.013	21.149	0.008	0.008	0.000	0.000	0.000	0.000
153	A	422	ASN	0	-0.023	-0.022	19.192	0.032	0.032	0.000	0.000	0.000	0.000
154	A	423	GLU	-1	-0.891	-0.931	17.556	0.125	0.125	0.000	0.000	0.000	0.000
155	A	424	ILE	0	0.010	0.007	16.412	0.024	0.024	0.000	0.000	0.000	0.000
156	A	425	VAL	0	-0.043	-0.017	14.815	0.026	0.026	0.000	0.000	0.000	0.000
157	A	426	SER	0	-0.001	-0.006	13.070	0.084	0.084	0.000	0.000	0.000	0.000
158	A	427	VAL	0	0.010	0.008	11.860	0.065	0.065	0.000	0.000	0.000	0.000
159	A	428	ALA	0	0.006	0.017	11.110	0.000	0.000	0.000	0.000	0.000	0.000
160	A	429	ARG	1	0.773	0.836	8.428	-0.548	-0.548	0.000	0.000	0.000	0.000
161	A	430	LEU	0	0.014	0.025	6.966	0.292	0.292	0.000	0.000	0.000	0.000
162	A	431	SER	0	0.006	-0.021	7.244	-0.046	-0.046	0.000	0.000	0.000	0.000
163	A	432	CYS	0	-0.094	-0.038	4.163	-0.451	-0.370	-0.001	-0.026	-0.054	0.000
164	A	433	GLN	0	0.003	0.002	2.368	-0.495	0.673	2.123	-1.665	-1.625	-0.008
165	A	434	LEU	0	-0.028	-0.022	3.229	-2.119	-1.952	0.164	-0.111	-0.221	-0.004
166	A	435	SER	0	0.018	0.017	3.435	-0.169	-0.059	0.002	-0.060	-0.053	0.000
167	A	436	SER	0	0.031	0.010	2.976	-2.827	-1.547	0.182	-0.637	-0.826	-0.006
168	A	437	ASP	-1	-0.825	-0.876	5.130	-0.243	-0.250	-0.001	-0.002	0.011	0.000
169	A	438	VAL	0	0.034	0.000	4.486	-0.038	0.054	-0.001	-0.004	-0.087	0.000
170	A	439	GLU	-1	-0.904	-0.953	5.934	0.426	0.426	0.000	0.000	0.000	0.000
171	A	440	SER	0	-0.023	-0.043	8.538	0.205	0.205	0.000	0.000	0.000	0.000
172	A	441	VAL	0	-0.012	-0.005	2.937	0.046	0.440	0.038	-0.112	-0.320	0.000
173	A	442	SER	0	0.022	0.024	6.117	0.445	0.445	0.000	0.000	0.000	0.000
174	A	443	VAL	0	0.015	0.017	8.253	0.093	0.093	0.000	0.000	0.000	0.000
175	A	444	ILE	0	0.032	0.025	8.244	0.063	0.063	0.000	0.000	0.000	0.000
176	A	445	GLN	0	0.031	0.012	4.966	-0.215	-0.215	0.000	0.000	0.000	0.000
177	A	446	HIS	1	0.831	0.893	9.720	-0.577	-0.577	0.000	0.000	0.000	0.000
178	A	447	THR	0	-0.031	-0.023	12.855	-0.039	-0.039	0.000	0.000	0.000	0.000
179	A	448	ALA	0	0.032	0.024	12.242	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	449	ALA	0	0.022	0.007	13.804	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	450	GLN	0	-0.078	-0.039	15.508	-0.074	-0.074	0.000	0.000	0.000	0.000
182	A	451	LEU	0	0.017	0.016	16.706	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	452	GLU	-1	-0.766	-0.845	16.726	0.411	0.411	0.000	0.000	0.000	0.000
184	A	453	LYS	1	0.914	0.958	19.349	-0.291	-0.291	0.000	0.000	0.000	0.000
185	A	454	LEU	0	-0.030	-0.009	21.646	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	455	ALA	0	0.060	0.032	22.767	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	456	PRO	0	0.061	0.025	23.738	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	457	GLN	0	-0.056	-0.031	25.286	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	458	VAL	0	-0.020	-0.002	26.319	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	459	ALA	0	0.012	0.008	28.777	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	460	GLN	0	0.011	-0.007	30.670	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	461	ALA	0	-0.008	0.007	32.216	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	462	ALA	0	0.062	0.015	33.465	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	463	ILE	0	-0.033	-0.013	34.787	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	464	LEU	0	-0.016	-0.012	36.122	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	465	LEU	0	-0.070	-0.029	37.913	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	466	CYS	0	-0.040	-0.011	39.232	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	467	HIS	0	-0.093	-0.051	41.054	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	468	GLN	0	-0.075	-0.029	42.892	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	469	PRO	0	0.111	0.069	43.265	0.000	0.000	0.000	0.000	0.000	0.000
201	A	470	THR	0	-0.021	-0.008	44.340	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	471	SER	0	-0.028	0.001	43.995	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	472	LYS	1	0.895	0.908	43.327	-0.037	-0.037	0.000	0.000	0.000	0.000
204	A	473	THR	0	0.009	0.002	41.103	0.000	0.000	0.000	0.000	0.000	0.000
205	A	474	ALA	0	0.024	0.014	39.623	0.004	0.004	0.000	0.000	0.000	0.000
206	A	475	GLN	0	-0.030	-0.022	38.581	0.002	0.002	0.000	0.000	0.000	0.000
207	A	476	GLU	-1	-0.810	-0.892	37.894	0.044	0.044	0.000	0.000	0.000	0.000
208	A	477	ASN	0	-0.042	-0.007	34.523	0.004	0.004	0.000	0.000	0.000	0.000
209	A	478	MET	0	0.055	0.051	31.882	0.005	0.005	0.000	0.000	0.000	0.000
210	A	479	GLU	-1	-0.782	-0.881	32.849	0.048	0.048	0.000	0.000	0.000	0.000
211	A	480	THR	0	-0.050	-0.029	31.249	0.000	0.000	0.000	0.000	0.000	0.000
212	A	481	TYR	0	-0.038	-0.026	28.022	0.002	0.002	0.000	0.000	0.000	0.000
213	A	482	LYS	1	0.849	0.931	28.124	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	483	ASN	0	-0.009	-0.020	28.112	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	484	ALA	0	0.026	0.026	25.797	0.000	0.000	0.000	0.000	0.000	0.000
216	A	485	TRP	0	0.038	0.007	21.562	0.013	0.013	0.000	0.000	0.000	0.000
217	A	486	PHE	0	-0.008	-0.023	23.089	0.002	0.002	0.000	0.000	0.000	0.000
218	A	487	ASP	-1	-0.839	-0.898	23.692	0.046	0.046	0.000	0.000	0.000	0.000
219	A	488	LYS	1	0.851	0.922	19.357	-0.152	-0.152	0.000	0.000	0.000	0.000
220	A	489	VAL	0	0.060	0.029	18.629	0.005	0.005	0.000	0.000	0.000	0.000
221	A	490	ARG	1	0.869	0.944	19.191	-0.043	-0.043	0.000	0.000	0.000	0.000
222	A	491	LEU	0	-0.008	0.012	16.181	-0.016	-0.016	0.000	0.000	0.000	0.000
223	A	492	LEU	0	-0.014	-0.011	12.935	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	493	THR	0	-0.017	-0.030	14.736	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	494	THR	0	0.006	-0.003	16.567	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	495	ALA	0	-0.021	-0.005	12.076	-0.034	-0.034	0.000	0.000	0.000	0.000
227	A	496	LEU	0	0.006	-0.003	10.687	-0.055	-0.055	0.000	0.000	0.000	0.000
228	A	497	ASP	-1	-0.759	-0.836	12.748	-0.140	-0.140	0.000	0.000	0.000	0.000
229	A	498	ASN	0	-0.036	-0.022	13.251	-0.040	-0.040	0.000	0.000	0.000	0.000
230	A	499	ILE	0	-0.028	0.008	7.580	-0.084	-0.084	0.000	0.000	0.000	0.000
231	A	500	THR	0	-0.055	-0.029	9.961	-0.086	-0.086	0.000	0.000	0.000	0.000
232	A	501	THR	0	-0.034	-0.035	12.723	0.022	0.022	0.000	0.000	0.000	0.000
233	A	502	LEU	0	0.123	0.052	15.051	0.026	0.026	0.000	0.000	0.000	0.000
234	A	503	ASP	-1	-0.799	-0.887	18.616	-0.168	-0.168	0.000	0.000	0.000	0.000
235	A	504	ASP	-1	-0.820	-0.880	14.438	-0.321	-0.321	0.000	0.000	0.000	0.000
236	A	505	PHE	0	0.037	0.011	17.262	0.024	0.024	0.000	0.000	0.000	0.000
237	A	506	LEU	0	0.025	0.023	18.644	0.025	0.025	0.000	0.000	0.000	0.000
238	A	507	ALA	0	-0.030	-0.010	20.666	0.015	0.015	0.000	0.000	0.000	0.000
239	A	508	VAL	0	-0.048	-0.027	17.851	0.011	0.011	0.000	0.000	0.000	0.000
240	A	509	SER	0	0.022	0.002	21.161	0.020	0.020	0.000	0.000	0.000	0.000
241	A	510	GLU	-1	-0.882	-0.931	23.310	-0.080	-0.080	0.000	0.000	0.000	0.000
242	A	511	ALA	0	-0.020	-0.018	23.731	0.008	0.008	0.000	0.000	0.000	0.000
243	A	512	HIS	0	-0.001	-0.003	20.449	0.013	0.013	0.000	0.000	0.000	0.000
244	A	513	ILE	0	0.006	0.008	25.450	0.009	0.009	0.000	0.000	0.000	0.000
245	A	514	VAL	0	-0.009	0.001	28.605	0.005	0.005	0.000	0.000	0.000	0.000
246	A	515	GLU	-1	-0.772	-0.851	24.923	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	516	ASP	-1	-0.803	-0.885	28.080	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	517	CYS	0	-0.052	-0.034	30.540	0.004	0.004	0.000	0.000	0.000	0.000
249	A	518	GLU	-1	-0.907	-0.963	31.560	-0.030	-0.030	0.000	0.000	0.000	0.000
250	A	519	ARG	1	0.786	0.874	26.584	0.014	0.014	0.000	0.000	0.000	0.000
251	A	520	GLY	0	-0.002	-0.009	33.725	0.003	0.003	0.000	0.000	0.000	0.000
252	A	521	ILE	0	0.002	-0.004	36.363	0.002	0.002	0.000	0.000	0.000	0.000
253	A	522	LYS	1	0.856	0.922	34.487	0.002	0.002	0.000	0.000	0.000	0.000
254	A	523	GLY	0	0.024	0.021	38.049	0.002	0.002	0.000	0.000	0.000	0.000
255	A	524	ILE	0	-0.086	-0.023	39.534	0.001	0.001	0.000	0.000	0.000	0.000
256	A	525	THR	0	-0.059	-0.052	41.511	0.001	0.001	0.000	0.000	0.000	0.000
257	A	526	ALA	0	-0.051	-0.003	41.398	0.001	0.001	0.000	0.000	0.000	0.000
258	A	538	CYS	0	0.015	0.007	30.392	0.003	0.003	0.000	0.000	0.000	0.000
259	A	539	GLU	-1	-0.896	-0.954	32.315	0.001	0.001	0.000	0.000	0.000	0.000
260	A	540	THR	0	0.052	0.023	34.974	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	541	VAL	0	0.079	0.028	35.915	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	542	ASP	-1	-0.886	-0.939	36.847	0.008	0.008	0.000	0.000	0.000	0.000
263	A	543	CYS	0	-0.030	-0.021	32.203	0.001	0.001	0.000	0.000	0.000	0.000
264	A	544	ALA	0	0.013	0.029	31.985	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	545	ALA	0	0.025	0.002	32.197	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	546	GLY	0	-0.009	-0.007	32.433	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	547	SER	0	-0.031	-0.018	27.829	0.002	0.002	0.000	0.000	0.000	0.000
268	A	548	ILE	0	0.007	0.003	28.157	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	549	ARG	1	0.830	0.905	29.759	0.003	0.003	0.000	0.000	0.000	0.000
270	A	550	GLY	0	0.030	0.017	27.714	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	551	ARG	1	0.818	0.868	23.020	0.012	0.012	0.000	0.000	0.000	0.000
272	A	552	ALA	0	0.001	0.007	25.683	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	553	LEU	0	-0.004	-0.007	28.151	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	554	ARG	1	0.819	0.885	18.345	0.043	0.043	0.000	0.000	0.000	0.000
275	A	555	VAL	0	-0.004	0.000	23.722	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	556	CYS	0	-0.082	-0.046	24.997	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	557	ASP	-1	-0.881	-0.934	24.415	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	558	VAL	0	-0.020	-0.009	19.791	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	559	VAL	0	0.011	0.006	22.468	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	560	ASP	-1	-0.849	-0.930	24.797	-0.060	-0.060	0.000	0.000	0.000	0.000
281	A	561	ALA	0	-0.019	-0.012	22.663	0.000	0.000	0.000	0.000	0.000	0.000
282	A	562	GLU	-1	-0.921	-0.959	20.287	-0.202	-0.202	0.000	0.000	0.000	0.000
283	A	563	MET	0	-0.063	-0.029	23.235	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	564	ASP	-1	-0.884	-0.929	26.772	-0.065	-0.065	0.000	0.000	0.000	0.000
285	A	565	PHE	0	-0.058	-0.017	20.466	0.005	0.005	0.000	0.000	0.000	0.000
286	A	566	LEU	0	-0.059	-0.010	24.521	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	567	GLN	0	-0.025	-0.009	27.154	0.006	0.006	0.000	0.000	0.000	0.000
288	A	568	ASN	0	-0.051	-0.051	30.640	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	569	SER	0	-0.023	-0.020	32.209	0.000	0.000	0.000	0.000	0.000	0.000
290	A	570	GLU	-1	-0.879	-0.946	34.815	-0.063	-0.063	0.000	0.000	0.000	0.000
291	A	571	TYR	0	-0.035	-0.008	27.363	0.002	0.002	0.000	0.000	0.000	0.000
292	A	572	THR	0	0.097	0.038	29.220	0.000	0.000	0.000	0.000	0.000	0.000
293	A	573	GLU	-1	-0.914	-0.939	31.639	-0.053	-0.053	0.000	0.000	0.000	0.000
294	A	574	THR	0	-0.035	-0.028	34.484	0.006	0.006	0.000	0.000	0.000	0.000
295	A	575	VAL	0	0.010	0.003	28.286	0.003	0.003	0.000	0.000	0.000	0.000
296	A	576	LYS	1	0.816	0.890	29.803	0.066	0.066	0.000	0.000	0.000	0.000
297	A	577	GLN	0	-0.042	-0.015	32.297	0.008	0.008	0.000	0.000	0.000	0.000
298	A	578	ALA	0	0.018	0.008	32.571	0.005	0.005	0.000	0.000	0.000	0.000
299	A	579	VAL	0	0.044	0.018	28.918	0.004	0.004	0.000	0.000	0.000	0.000
300	A	580	ARG	1	0.949	0.979	31.875	0.039	0.039	0.000	0.000	0.000	0.000
301	A	581	ILE	0	-0.027	0.014	34.909	0.006	0.006	0.000	0.000	0.000	0.000
302	A	582	LEU	0	0.030	0.019	29.909	0.005	0.005	0.000	0.000	0.000	0.000
303	A	583	LYS	1	0.872	0.920	28.808	0.044	0.044	0.000	0.000	0.000	0.000
304	A	584	THR	0	-0.109	-0.072	33.817	0.004	0.004	0.000	0.000	0.000	0.000
305	A	585	GLN	0	0.002	0.011	37.364	0.002	0.002	0.000	0.000	0.000	0.000
306	A	586	ARG	1	0.872	0.931	35.716	0.037	0.037	0.000	0.000	0.000	0.000
307	A	587	VAL	0	0.040	0.021	32.571	0.002	0.002	0.000	0.000	0.000	0.000
308	A	588	ASP	-1	-0.809	-0.895	35.742	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	589	GLN	0	0.023	0.012	39.025	0.000	0.000	0.000	0.000	0.000	0.000
310	A	590	PHE	0	-0.019	-0.006	34.308	0.001	0.001	0.000	0.000	0.000	0.000
311	A	591	ALA	0	0.003	-0.009	37.070	0.002	0.002	0.000	0.000	0.000	0.000
312	A	592	GLU	-1	-0.964	-0.969	38.712	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	593	ARG	1	0.821	0.876	41.994	0.020	0.020	0.000	0.000	0.000	0.000
314	A	594	ALA	0	0.014	0.006	38.765	0.001	0.001	0.000	0.000	0.000	0.000
315	A	595	SER	0	0.013	0.018	40.738	0.002	0.002	0.000	0.000	0.000	0.000
316	A	596	ALA	0	0.005	0.006	42.230	0.002	0.002	0.000	0.000	0.000	0.000
317	A	597	LEU	0	-0.034	-0.013	41.362	0.001	0.001	0.000	0.000	0.000	0.000
318	A	598	ALA	0	0.023	0.009	41.311	0.001	0.001	0.000	0.000	0.000	0.000
319	A	599	ASN	0	-0.040	-0.037	43.383	0.002	0.002	0.000	0.000	0.000	0.000
320	A	600	ARG	1	0.776	0.852	46.436	0.007	0.007	0.000	0.000	0.000	0.000
321	A	601	GLN	0	-0.038	-0.016	42.792	0.000	0.000	0.000	0.000	0.000	0.000
322	A	602	GLU	-1	-0.954	-0.967	45.555	0.014	0.014	0.000	0.000	0.000	0.000
323	A	603	ALA	0	-0.065	-0.016	47.363	0.001	0.001	0.000	0.000	0.000	0.000
324	A	604	HIS	0	-0.001	-0.017	50.892	0.001	0.001	0.000	0.000	0.000	0.000
325	A	605	GLY	0	0.088	0.047	48.323	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	606	LEU	0	-0.085	-0.037	49.358	0.000	0.000	0.000	0.000	0.000	0.000
327	A	607	THR	0	-0.093	-0.056	50.969	0.000	0.000	0.000	0.000	0.000	0.000
328	A	608	TRP	0	0.006	0.015	45.267	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	609	ASP	-1	-0.788	-0.880	51.800	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	610	PRO	0	-0.005	-0.033	50.340	0.000	0.000	0.000	0.000	0.000	0.000
331	A	611	LYS	1	0.850	0.930	50.225	0.011	0.011	0.000	0.000	0.000	0.000
332	A	612	THR	0	0.022	-0.006	50.123	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	613	LYS	1	0.888	0.959	46.594	0.000	0.000	0.000	0.000	0.000	0.000
334	A	614	GLU	-1	-0.868	-0.915	46.141	-0.015	-0.015	0.000	0.000	0.000	0.000
335	A	615	GLU	-1	-0.927	-0.969	46.718	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	616	GLU	-1	-0.733	-0.840	45.382	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	617	MET	0	-0.032	-0.003	41.545	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	618	ASN	0	-0.054	-0.046	42.035	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	619	GLU	-1	-0.806	-0.866	43.304	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	620	PHE	0	0.009	0.004	35.738	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	621	ILE	0	0.053	0.029	38.549	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	622	ASN	0	-0.015	-0.001	38.869	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	623	ALA	0	-0.025	-0.003	39.875	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	624	CYS	0	-0.006	0.007	34.835	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	625	THR	0	-0.043	-0.029	35.078	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	626	LEU	0	-0.049	-0.017	36.630	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	627	VAL	0	0.000	-0.001	31.418	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	628	HIS	0	0.039	0.016	29.507	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	629	ASP	-1	-0.822	-0.924	32.095	-0.055	-0.055	0.000	0.000	0.000	0.000
350	A	630	ALA	0	0.003	0.010	33.825	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	631	VAL	0	-0.004	-0.006	27.374	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	632	LYS	1	0.810	0.902	29.286	0.051	0.051	0.000	0.000	0.000	0.000
353	A	633	ASP	-1	-0.917	-0.949	30.975	-0.066	-0.066	0.000	0.000	0.000	0.000
354	A	634	ILE	0	-0.064	-0.026	27.567	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	635	ARG	1	0.823	0.883	23.498	0.121	0.121	0.000	0.000	0.000	0.000
356	A	636	HIS	0	-0.001	0.005	28.022	-0.012	-0.012	0.000	0.000	0.000	0.000
357	A	637	ALA	0	-0.005	-0.013	31.110	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	638	LEU	0	0.009	0.005	24.888	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	639	LEU	0	-0.012	0.009	26.743	-0.011	-0.011	0.000	0.000	0.000	0.000
360	A	640	MET	0	-0.072	-0.020	29.354	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	641	ASN	0	-0.049	-0.022	28.281	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:270:GLY)