FMO DATABASE

FMODB ID: 43RGN

Calculation Name: 4I96-A-Xray318

Preferred Name: Ryanodine receptor 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4I96

Chain ID: A

ChEMBL ID: CHEMBL3288

UniProt ID: P11716

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	273
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3491414.801805
FMO2-HF: Nuclear repulsion	3385502.876263
FMO2-HF: Total energy	-105911.925542
FMO2-MP2: Total energy	-106219.598047

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:217:GLY )

Summations of interaction energy for fragment #1(A:217: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.
-25.166	-29.044	18.075	-6.993	-7.205	0.003

Interaction energy analysis for fragmet #1(A:217:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.022

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	219	VAL	0	-0.015	-0.014	3.837	-0.202	0.655	-0.008	-0.417	-0.432	0.002
4	A	220	LEU	0	-0.041	-0.026	6.727	0.061	0.061	0.000	0.000	0.000	0.000
5	A	221	ARG	1	0.855	0.918	9.340	0.323	0.323	0.000	0.000	0.000	0.000
6	A	222	LEU	0	-0.016	-0.012	10.208	-0.100	-0.100	0.000	0.000	0.000	0.000
7	A	223	PHE	0	0.031	0.009	13.925	0.060	0.060	0.000	0.000	0.000	0.000
8	A	224	HIS	0	0.024	0.024	17.560	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	225	GLY	0	-0.006	-0.004	20.724	0.000	0.000	0.000	0.000	0.000	0.000
10	A	226	HIS	0	-0.057	-0.037	22.613	0.015	0.015	0.000	0.000	0.000	0.000
11	A	227	MET	0	0.009	0.037	24.575	0.017	0.017	0.000	0.000	0.000	0.000
12	A	228	ASP	-1	-0.864	-0.931	23.762	-0.137	-0.137	0.000	0.000	0.000	0.000
13	A	229	GLU	-1	-0.781	-0.893	22.099	-0.151	-0.151	0.000	0.000	0.000	0.000
14	A	230	CYS	0	-0.061	-0.032	16.799	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	231	LEU	0	0.020	0.014	13.751	0.032	0.032	0.000	0.000	0.000	0.000
16	A	232	THR	0	0.005	0.004	15.390	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	233	ILE	0	-0.014	0.021	16.105	0.001	0.001	0.000	0.000	0.000	0.000
18	A	234	SER	0	-0.026	-0.037	18.682	0.000	0.000	0.000	0.000	0.000	0.000
19	A	235	ALA	0	0.062	0.029	20.821	0.009	0.009	0.000	0.000	0.000	0.000
20	A	236	ALA	0	-0.008	0.023	22.595	0.002	0.002	0.000	0.000	0.000	0.000
21	A	237	ASP	-1	-0.902	-0.945	23.543	0.058	0.058	0.000	0.000	0.000	0.000
22	A	238	SER	0	-0.023	-0.041	24.893	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	239	ASP	-1	-0.886	-0.952	26.735	0.011	0.011	0.000	0.000	0.000	0.000
24	A	240	ASP	-1	-0.785	-0.850	23.857	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	241	GLN	0	0.019	-0.002	24.548	0.008	0.008	0.000	0.000	0.000	0.000
26	A	242	ARG	1	0.720	0.836	18.824	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	243	ARG	1	0.910	0.950	19.279	-0.065	-0.065	0.000	0.000	0.000	0.000
28	A	244	LEU	0	0.017	0.016	19.792	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	245	VAL	0	0.013	0.002	16.564	0.002	0.002	0.000	0.000	0.000	0.000
30	A	246	TYR	0	-0.089	-0.064	19.354	0.002	0.002	0.000	0.000	0.000	0.000
31	A	247	TYR	0	0.035	0.022	18.422	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	248	GLU	-1	-0.838	-0.923	20.981	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	249	GLY	0	0.090	0.053	21.773	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	250	GLY	0	0.005	0.011	24.176	0.014	0.014	0.000	0.000	0.000	0.000
35	A	251	ALA	0	0.023	-0.006	23.789	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	252	VAL	0	0.056	0.017	19.810	0.001	0.001	0.000	0.000	0.000	0.000
37	A	253	CYS	0	-0.069	-0.005	18.953	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	254	THR	0	-0.015	-0.004	18.602	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	255	HIS	0	0.020	0.010	19.227	0.017	0.017	0.000	0.000	0.000	0.000
40	A	256	ALA	0	0.039	-0.002	15.423	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	257	ARG	1	0.835	0.912	14.641	0.051	0.051	0.000	0.000	0.000	0.000
42	A	258	SER	0	0.005	0.015	15.331	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	259	LEU	0	-0.035	-0.009	10.843	-0.081	-0.081	0.000	0.000	0.000	0.000
44	A	260	TRP	0	-0.001	-0.028	8.803	0.127	0.127	0.000	0.000	0.000	0.000
45	A	261	ARG	1	0.834	0.887	2.031	-19.889	-27.452	16.773	-4.596	-4.614	0.024
46	A	262	LEU	0	0.003	0.013	3.682	0.149	0.443	0.001	-0.074	-0.223	0.000
47	A	263	GLU	-1	-0.814	-0.900	2.393	-5.535	-3.215	1.304	-1.835	-1.788	-0.023
48	A	264	PRO	0	0.014	-0.001	3.521	0.577	0.791	0.005	-0.071	-0.148	0.000
49	A	265	LEU	0	-0.056	-0.022	6.507	0.236	0.236	0.000	0.000	0.000	0.000
50	A	266	NME	0	0.021	0.029	9.331	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	274	ACE	0	0.029	0.001	7.876	-0.057	-0.057	0.000	0.000	0.000	0.000
52	A	275	ARG	1	0.824	0.864	8.504	0.474	0.474	0.000	0.000	0.000	0.000
53	A	276	TRP	0	0.046	0.018	11.901	-0.057	-0.057	0.000	0.000	0.000	0.000
54	A	277	GLY	0	-0.027	-0.018	14.655	0.030	0.030	0.000	0.000	0.000	0.000
55	A	278	GLN	0	-0.038	-0.019	8.683	-0.080	-0.080	0.000	0.000	0.000	0.000
56	A	279	PRO	0	-0.021	0.005	11.732	-0.078	-0.078	0.000	0.000	0.000	0.000
57	A	280	LEU	0	-0.021	-0.026	7.274	-0.114	-0.114	0.000	0.000	0.000	0.000
58	A	281	ARG	1	0.909	0.967	7.874	0.183	0.183	0.000	0.000	0.000	0.000
59	A	282	ILE	0	0.009	0.011	6.797	-0.429	-0.429	0.000	0.000	0.000	0.000
60	A	283	ARG	1	0.904	0.961	6.697	-0.696	-0.696	0.000	0.000	0.000	0.000
61	A	284	HIS	0	0.040	0.008	8.471	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	285	VAL	0	-0.060	-0.028	7.729	0.168	0.168	0.000	0.000	0.000	0.000
63	A	286	THR	0	-0.013	-0.022	10.261	0.100	0.100	0.000	0.000	0.000	0.000
64	A	287	THR	0	0.000	-0.018	13.873	0.020	0.020	0.000	0.000	0.000	0.000
65	A	288	GLY	0	-0.042	-0.015	11.207	0.023	0.023	0.000	0.000	0.000	0.000
66	A	289	ARG	1	0.890	0.961	12.279	-0.110	-0.110	0.000	0.000	0.000	0.000
67	A	290	TYR	0	-0.053	-0.061	7.756	0.011	0.011	0.000	0.000	0.000	0.000
68	A	291	LEU	0	0.015	0.029	11.813	0.015	0.015	0.000	0.000	0.000	0.000
69	A	292	ALA	0	-0.022	-0.032	13.720	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	293	LEU	0	0.008	0.029	16.532	0.000	0.000	0.000	0.000	0.000	0.000
71	A	294	THR	0	-0.108	-0.044	20.036	0.018	0.018	0.000	0.000	0.000	0.000
72	A	295	GLU	-1	-0.833	-0.911	22.958	-0.053	-0.053	0.000	0.000	0.000	0.000
73	A	296	ASP	-1	-0.869	-0.941	26.477	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	297	GLN	0	-0.074	-0.043	24.241	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	298	GLY	0	0.031	0.021	23.948	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	299	LEU	0	-0.060	-0.024	17.054	0.001	0.001	0.000	0.000	0.000	0.000
77	A	300	VAL	0	-0.014	0.002	19.258	0.012	0.012	0.000	0.000	0.000	0.000
78	A	301	VAL	0	-0.010	0.015	14.338	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	302	VAL	0	-0.008	-0.021	15.712	0.028	0.028	0.000	0.000	0.000	0.000
80	A	303	ASP	-1	-0.836	-0.935	15.351	0.167	0.167	0.000	0.000	0.000	0.000
81	A	304	ALA	0	0.056	0.010	13.332	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	305	CYS	0	-0.034	-0.009	14.670	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	306	LYS	1	0.913	0.962	17.843	-0.127	-0.127	0.000	0.000	0.000	0.000
84	A	307	ALA	0	0.008	0.015	13.454	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	308	HIS	0	0.057	0.026	14.591	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	309	THR	0	0.031	-0.006	14.548	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	310	LYS	1	0.907	0.951	15.868	0.021	0.021	0.000	0.000	0.000	0.000
88	A	311	ALA	0	0.022	0.008	17.664	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	312	THR	0	-0.001	-0.004	12.714	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	313	SER	0	-0.019	0.013	12.376	-0.096	-0.096	0.000	0.000	0.000	0.000
91	A	314	PHE	0	0.023	-0.001	12.040	0.051	0.051	0.000	0.000	0.000	0.000
92	A	315	CYS	0	-0.013	0.013	12.310	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	316	PHE	0	0.048	0.024	8.923	0.028	0.028	0.000	0.000	0.000	0.000
94	A	317	ARG	1	0.861	0.913	14.401	0.264	0.264	0.000	0.000	0.000	0.000
95	A	318	VAL	0	0.060	0.025	17.843	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	319	SER	0	-0.057	-0.050	19.811	0.004	0.004	0.000	0.000	0.000	0.000
97	A	320	LYS	1	0.830	0.899	22.149	0.167	0.167	0.000	0.000	0.000	0.000
98	A	321	GLU	-1	-0.783	-0.861	24.491	-0.161	-0.161	0.000	0.000	0.000	0.000
99	A	322	LYS	1	0.847	0.924	23.765	0.152	0.152	0.000	0.000	0.000	0.000
100	A	323	NME	0	0.018	0.030	27.077	0.000	0.000	0.000	0.000	0.000	0.000
101	A	337	ACE	0	0.001	-0.009	12.700	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	338	GLU	-1	-0.812	-0.882	12.878	-0.311	-0.311	0.000	0.000	0.000	0.000
103	A	339	ILE	0	-0.041	0.001	10.682	0.012	0.012	0.000	0.000	0.000	0.000
104	A	340	LYS	1	0.820	0.898	11.222	0.270	0.270	0.000	0.000	0.000	0.000
105	A	341	TYR	0	-0.029	-0.039	5.656	-0.058	-0.058	0.000	0.000	0.000	0.000
106	A	342	GLY	0	-0.016	-0.003	12.355	0.064	0.064	0.000	0.000	0.000	0.000
107	A	343	GLU	-1	-0.829	-0.881	15.477	-0.288	-0.288	0.000	0.000	0.000	0.000
108	A	344	SER	0	-0.047	-0.028	14.638	0.029	0.029	0.000	0.000	0.000	0.000
109	A	345	LEU	0	0.027	0.022	16.048	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	346	CYS	0	-0.059	-0.038	12.867	0.010	0.010	0.000	0.000	0.000	0.000
111	A	347	PHE	0	0.062	0.061	16.369	0.008	0.008	0.000	0.000	0.000	0.000
112	A	348	VAL	0	-0.005	-0.002	14.061	-0.046	-0.046	0.000	0.000	0.000	0.000
113	A	349	GLN	0	0.045	0.025	16.152	0.071	0.071	0.000	0.000	0.000	0.000
114	A	350	HIS	0	0.009	0.017	16.066	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	351	VAL	0	-0.037	-0.031	15.432	0.021	0.021	0.000	0.000	0.000	0.000
116	A	352	ALA	0	-0.038	-0.027	18.202	0.018	0.018	0.000	0.000	0.000	0.000
117	A	353	SER	0	0.001	-0.001	20.985	0.012	0.012	0.000	0.000	0.000	0.000
118	A	354	GLY	0	-0.007	0.007	21.456	0.009	0.009	0.000	0.000	0.000	0.000
119	A	355	LEU	0	-0.038	-0.018	21.872	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	356	TRP	0	0.045	0.006	19.688	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	357	LEU	0	-0.017	-0.018	15.758	0.016	0.016	0.000	0.000	0.000	0.000
122	A	358	THR	0	-0.016	-0.009	19.637	0.001	0.001	0.000	0.000	0.000	0.000
123	A	359	TYR	0	-0.038	-0.063	22.342	0.008	0.008	0.000	0.000	0.000	0.000
124	A	360	NME	0	-0.028	0.014	24.861	0.014	0.014	0.000	0.000	0.000	0.000
125	A	372	ACE	0	0.028	0.007	29.049	0.001	0.001	0.000	0.000	0.000	0.000
126	A	373	LYS	1	0.876	0.937	23.761	0.063	0.063	0.000	0.000	0.000	0.000
127	A	374	LYS	1	0.864	0.935	24.982	0.140	0.140	0.000	0.000	0.000	0.000
128	A	375	LYS	1	0.966	0.980	23.864	0.065	0.065	0.000	0.000	0.000	0.000
129	A	376	ALA	0	0.021	0.014	20.004	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	377	ILE	0	-0.060	-0.049	21.953	0.015	0.015	0.000	0.000	0.000	0.000
131	A	378	LEU	0	-0.007	-0.008	18.401	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	379	HIS	0	0.065	0.031	22.452	0.016	0.016	0.000	0.000	0.000	0.000
133	A	380	GLN	0	0.014	-0.010	24.776	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	381	GLU	-1	-0.956	-0.952	27.102	-0.132	-0.132	0.000	0.000	0.000	0.000
135	A	382	GLY	0	-0.046	-0.024	25.602	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	383	HIS	0	-0.030	-0.026	25.613	0.015	0.015	0.000	0.000	0.000	0.000
137	A	384	MET	0	0.019	-0.003	25.818	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	385	ASP	-1	-0.868	-0.897	25.042	-0.168	-0.168	0.000	0.000	0.000	0.000
139	A	386	ASP	-1	-0.704	-0.840	21.424	-0.194	-0.194	0.000	0.000	0.000	0.000
140	A	387	ALA	0	-0.075	-0.021	19.302	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	388	LEU	0	0.014	-0.018	15.220	0.003	0.003	0.000	0.000	0.000	0.000
142	A	389	PHE	0	0.015	0.019	15.650	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	390	LEU	0	-0.027	-0.013	8.873	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	391	THR	0	0.035	0.006	12.002	0.033	0.033	0.000	0.000	0.000	0.000
145	A	392	ARG	1	0.858	0.943	8.870	0.516	0.516	0.000	0.000	0.000	0.000
146	A	393	CYS	0	-0.005	0.015	10.990	0.080	0.080	0.000	0.000	0.000	0.000
147	A	394	GLN	0	0.033	0.010	12.526	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	395	GLN	0	0.011	-0.018	12.417	0.055	0.055	0.000	0.000	0.000	0.000
149	A	396	GLU	-1	-0.792	-0.861	13.537	0.071	0.071	0.000	0.000	0.000	0.000
150	A	397	GLU	-1	-0.697	-0.843	14.273	-0.122	-0.122	0.000	0.000	0.000	0.000
151	A	398	SER	0	-0.045	-0.022	9.698	0.009	0.009	0.000	0.000	0.000	0.000
152	A	399	GLN	0	-0.037	-0.024	11.763	0.123	0.123	0.000	0.000	0.000	0.000
153	A	400	ALA	0	0.075	0.034	13.719	0.065	0.065	0.000	0.000	0.000	0.000
154	A	401	ALA	0	0.025	0.012	11.786	0.029	0.029	0.000	0.000	0.000	0.000
155	A	402	ARG	1	0.935	0.955	8.400	-0.688	-0.688	0.000	0.000	0.000	0.000
156	A	403	MET	0	-0.006	0.011	12.340	0.029	0.029	0.000	0.000	0.000	0.000
157	A	404	ILE	0	0.029	0.019	15.957	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	405	HIS	0	-0.046	-0.024	12.793	0.081	0.081	0.000	0.000	0.000	0.000
159	A	406	SER	0	-0.056	-0.026	15.098	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	407	THR	0	0.048	0.024	16.381	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	408	ALA	0	0.027	0.018	18.505	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	409	GLY	0	-0.036	-0.008	18.423	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	410	LEU	0	-0.042	-0.020	19.327	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	411	TYR	0	0.059	-0.008	21.859	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	412	ASN	0	0.022	0.013	21.802	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	413	GLN	0	-0.082	-0.023	22.227	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	414	PHE	0	0.040	0.004	24.989	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	415	ILE	0	0.043	0.017	27.140	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	416	LYS	1	0.958	0.980	25.339	-0.173	-0.173	0.000	0.000	0.000	0.000
170	A	417	GLY	0	-0.023	-0.024	29.111	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	418	LEU	0	-0.008	-0.010	30.897	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	419	ASP	-1	-0.844	-0.918	32.225	0.084	0.084	0.000	0.000	0.000	0.000
173	A	420	SER	0	-0.089	-0.032	32.530	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	421	PHE	0	-0.001	-0.012	34.992	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	422	SER	0	0.026	0.040	37.372	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	423	GLY	0	0.023	0.013	39.177	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	424	LYS	1	0.807	0.892	37.668	-0.083	-0.083	0.000	0.000	0.000	0.000
178	A	425	PRO	0	0.037	0.013	42.018	0.003	0.003	0.000	0.000	0.000	0.000
179	A	426	NME	0	-0.023	0.009	43.778	0.001	0.001	0.000	0.000	0.000	0.000
180	A	434	ACE	0	-0.018	-0.021	31.852	0.000	0.000	0.000	0.000	0.000	0.000
181	A	435	ALA	0	0.025	0.002	30.614	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	436	LEU	0	0.000	0.017	29.650	0.012	0.012	0.000	0.000	0.000	0.000
183	A	437	PRO	0	0.007	0.020	25.785	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	438	ILE	0	0.050	0.007	27.603	0.009	0.009	0.000	0.000	0.000	0.000
185	A	439	GLU	-1	-0.883	-0.930	28.024	0.188	0.188	0.000	0.000	0.000	0.000
186	A	440	ALA	0	-0.007	0.000	23.429	0.006	0.006	0.000	0.000	0.000	0.000
187	A	441	VAL	0	-0.016	-0.018	24.892	0.010	0.010	0.000	0.000	0.000	0.000
188	A	442	ILE	0	0.035	0.021	26.682	0.000	0.000	0.000	0.000	0.000	0.000
189	A	443	LEU	0	0.031	0.001	24.473	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	444	SER	0	-0.060	-0.010	22.242	0.001	0.001	0.000	0.000	0.000	0.000
191	A	445	LEU	0	-0.006	-0.019	24.158	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	446	GLN	0	0.021	0.009	27.078	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	447	ASP	-1	-0.943	-0.957	21.416	0.230	0.230	0.000	0.000	0.000	0.000
194	A	448	LEU	0	-0.008	-0.026	21.092	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	449	ILE	0	-0.041	-0.019	24.543	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	450	GLY	0	0.050	0.037	27.233	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	451	TYR	0	-0.014	0.000	19.544	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	452	PHE	0	-0.073	-0.051	23.179	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	453	GLU	-1	-0.880	-0.918	26.843	0.076	0.076	0.000	0.000	0.000	0.000
200	A	454	PRO	0	-0.070	-0.042	28.907	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	455	PRO	0	-0.012	-0.004	30.023	0.000	0.000	0.000	0.000	0.000	0.000
202	A	456	NME	0	-0.035	-0.024	31.734	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	463	ACE	0	0.081	0.030	31.313	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	464	LYS	1	0.971	0.989	32.039	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	465	GLN	0	0.093	0.030	31.570	0.000	0.000	0.000	0.000	0.000	0.000
206	A	466	SER	0	-0.045	-0.019	27.022	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	467	LYS	1	0.970	0.986	26.871	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	468	LEU	0	0.041	0.009	27.566	0.004	0.004	0.000	0.000	0.000	0.000
209	A	469	ARG	1	0.918	0.961	27.039	0.028	0.028	0.000	0.000	0.000	0.000
210	A	470	SER	0	-0.015	-0.008	22.388	0.004	0.004	0.000	0.000	0.000	0.000
211	A	471	LEU	0	0.014	0.019	23.778	0.004	0.004	0.000	0.000	0.000	0.000
212	A	472	ARG	1	1.006	0.998	25.893	0.001	0.001	0.000	0.000	0.000	0.000
213	A	473	ASN	0	-0.087	-0.051	20.351	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	474	ARG	1	0.849	0.921	20.344	-0.083	-0.083	0.000	0.000	0.000	0.000
215	A	475	GLN	0	0.000	-0.013	22.416	0.005	0.005	0.000	0.000	0.000	0.000
216	A	476	SER	0	0.033	0.022	23.803	0.004	0.004	0.000	0.000	0.000	0.000
217	A	477	LEU	0	-0.049	-0.021	18.020	0.004	0.004	0.000	0.000	0.000	0.000
218	A	478	PHE	0	0.031	0.001	19.509	0.013	0.013	0.000	0.000	0.000	0.000
219	A	479	GLN	0	-0.068	-0.034	22.116	0.000	0.000	0.000	0.000	0.000	0.000
220	A	480	GLU	-1	-0.916	-0.953	22.131	0.004	0.004	0.000	0.000	0.000	0.000
221	A	481	GLU	-1	-0.877	-0.909	18.055	0.086	0.086	0.000	0.000	0.000	0.000
222	A	482	GLY	0	0.024	0.015	21.446	0.016	0.016	0.000	0.000	0.000	0.000
223	A	483	MET	0	-0.025	-0.026	20.073	0.012	0.012	0.000	0.000	0.000	0.000
224	A	484	LEU	0	0.006	0.009	24.641	0.004	0.004	0.000	0.000	0.000	0.000
225	A	485	SER	0	0.065	0.034	27.604	0.000	0.000	0.000	0.000	0.000	0.000
226	A	486	LEU	0	-0.033	0.006	22.762	0.003	0.003	0.000	0.000	0.000	0.000
227	A	487	VAL	0	0.026	0.008	26.698	0.003	0.003	0.000	0.000	0.000	0.000
228	A	488	LEU	0	0.022	0.004	28.874	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	489	ASN	0	0.033	0.021	28.729	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	490	CYS	0	-0.085	-0.033	28.600	0.004	0.004	0.000	0.000	0.000	0.000
231	A	491	ILE	0	-0.014	-0.006	31.509	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	492	ASP	-1	-0.886	-0.950	34.552	0.060	0.060	0.000	0.000	0.000	0.000
233	A	493	ARG	1	0.785	0.887	32.417	-0.089	-0.089	0.000	0.000	0.000	0.000
234	A	494	LEU	0	-0.020	-0.009	33.293	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	495	ASN	0	0.005	-0.014	37.033	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	496	VAL	0	-0.047	0.004	39.541	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	497	TYR	0	-0.058	-0.018	38.649	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	498	THR	0	-0.001	-0.004	42.934	0.001	0.001	0.000	0.000	0.000	0.000
239	A	499	THR	0	-0.013	-0.011	45.117	0.000	0.000	0.000	0.000	0.000	0.000
240	A	500	ALA	0	0.061	0.027	42.243	0.002	0.002	0.000	0.000	0.000	0.000
241	A	501	ALA	0	0.034	0.010	43.280	0.002	0.002	0.000	0.000	0.000	0.000
242	A	502	HIS	0	0.015	0.021	45.121	0.001	0.001	0.000	0.000	0.000	0.000
243	A	503	PHE	0	0.022	-0.009	35.880	0.002	0.002	0.000	0.000	0.000	0.000
244	A	504	ALA	0	0.011	0.000	41.478	0.003	0.003	0.000	0.000	0.000	0.000
245	A	505	GLU	-1	-0.968	-0.964	42.926	0.055	0.055	0.000	0.000	0.000	0.000
246	A	506	TYR	0	-0.085	-0.043	40.553	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	507	ALA	0	-0.045	-0.011	37.156	0.004	0.004	0.000	0.000	0.000	0.000
248	A	508	GLY	0	0.012	-0.002	37.660	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	509	GLU	-1	-0.884	-0.962	39.313	0.066	0.066	0.000	0.000	0.000	0.000
250	A	510	GLU	-1	-0.943	-0.969	36.646	0.110	0.110	0.000	0.000	0.000	0.000
251	A	511	ALA	0	-0.033	-0.019	35.552	0.004	0.004	0.000	0.000	0.000	0.000
252	A	512	ALA	0	-0.037	-0.013	36.839	0.001	0.001	0.000	0.000	0.000	0.000
253	A	513	GLU	-1	-0.932	-0.953	38.993	0.083	0.083	0.000	0.000	0.000	0.000
254	A	514	SER	0	-0.008	-0.018	34.608	0.002	0.002	0.000	0.000	0.000	0.000
255	A	515	TRP	0	-0.048	-0.011	35.956	0.002	0.002	0.000	0.000	0.000	0.000
256	A	516	LYS	1	0.873	0.937	37.210	-0.070	-0.070	0.000	0.000	0.000	0.000
257	A	517	GLU	-1	-0.870	-0.941	34.384	0.107	0.107	0.000	0.000	0.000	0.000
258	A	518	ILE	0	0.029	0.017	31.558	0.003	0.003	0.000	0.000	0.000	0.000
259	A	519	VAL	0	0.021	0.003	33.458	0.001	0.001	0.000	0.000	0.000	0.000
260	A	520	ASN	0	-0.016	-0.017	35.672	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	521	LEU	0	0.068	0.043	30.803	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	522	LEU	0	-0.004	0.007	29.366	0.002	0.002	0.000	0.000	0.000	0.000
263	A	523	TYR	0	0.007	-0.009	31.994	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	524	GLU	-1	-0.944	-0.979	32.643	0.079	0.079	0.000	0.000	0.000	0.000
265	A	525	LEU	0	-0.002	0.006	25.648	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	526	LEU	0	-0.006	0.001	29.593	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	527	ALA	0	-0.011	-0.011	31.404	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	528	SER	0	-0.055	-0.039	29.088	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	529	LEU	0	-0.029	0.000	24.989	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	530	ILE	0	-0.027	-0.004	28.950	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	531	ARG	1	0.944	0.977	32.157	-0.064	-0.064	0.000	0.000	0.000	0.000
272	A	532	GLY	0	-0.012	-0.012	32.361	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1	NME	0	0.002	0.021	31.296	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:217:GLY )