FMO DATABASE

FMODB ID: VRGZ1

Calculation Name: 4I96-A-Xray372

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: 2023-06-19

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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3449391.29944
FMO2-HF: Nuclear repulsion	3344350.51141
FMO2-HF: Total energy	-105040.78803
FMO2-MP2: Total energy	-105345.523719

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.
-24.304	-27.711	17.965	-7.436	-7.12	-0.004

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 : 0.039 / q_NPA : 0.024

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	0.023	0.012	3.867	-0.615	0.149	-0.007	-0.413	-0.343	0.001
4	A	220	LEU	0	-0.061	-0.028	6.643	0.164	0.164	0.000	0.000	0.000	0.000
5	A	221	ARG	1	0.844	0.904	9.203	0.441	0.441	0.000	0.000	0.000	0.000
6	A	222	LEU	0	-0.002	-0.008	10.380	-0.088	-0.088	0.000	0.000	0.000	0.000
7	A	223	PHE	0	0.058	0.024	13.764	0.055	0.055	0.000	0.000	0.000	0.000
8	A	224	HIS	1	0.856	0.942	17.343	0.272	0.272	0.000	0.000	0.000	0.000
9	A	225	GLY	0	0.015	0.007	20.313	0.005	0.005	0.000	0.000	0.000	0.000
10	A	226	HIS	0	-0.050	-0.026	21.871	0.012	0.012	0.000	0.000	0.000	0.000
11	A	227	MET	0	-0.005	-0.004	23.898	0.021	0.021	0.000	0.000	0.000	0.000
12	A	228	ASP	-1	-0.873	-0.908	23.105	-0.195	-0.195	0.000	0.000	0.000	0.000
13	A	229	GLU	-1	-0.845	-0.933	21.892	-0.212	-0.212	0.000	0.000	0.000	0.000
14	A	230	CYS	0	-0.069	-0.030	16.698	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	231	LEU	0	0.015	0.006	13.358	0.037	0.037	0.000	0.000	0.000	0.000
16	A	232	THR	0	-0.014	-0.015	15.735	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	233	ILE	0	0.007	0.026	16.173	0.011	0.011	0.000	0.000	0.000	0.000
18	A	234	SER	0	-0.006	-0.025	18.744	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	235	ALA	0	0.027	0.016	20.708	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	236	ALA	0	0.031	0.013	23.004	0.002	0.002	0.000	0.000	0.000	0.000
21	A	237	ASP	-1	-0.863	-0.927	23.895	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	238	SER	0	-0.026	0.001	24.920	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	239	ASP	-1	-0.871	-0.941	26.628	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	240	ASP	-1	-0.752	-0.817	23.975	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	241	GLN	0	0.001	-0.008	24.387	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	242	ARG	1	0.751	0.838	18.498	0.093	0.093	0.000	0.000	0.000	0.000
27	A	243	ARG	1	0.808	0.876	19.296	0.036	0.036	0.000	0.000	0.000	0.000
28	A	244	LEU	0	0.012	0.010	20.316	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	245	VAL	0	-0.004	-0.003	16.645	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	246	TYR	0	-0.037	-0.060	19.406	0.019	0.019	0.000	0.000	0.000	0.000
31	A	247	TYR	0	0.013	0.013	17.966	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	248	GLU	-1	-0.751	-0.858	21.135	-0.131	-0.131	0.000	0.000	0.000	0.000
33	A	249	GLY	0	0.087	0.032	21.754	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	250	GLY	0	0.027	0.024	23.958	0.015	0.015	0.000	0.000	0.000	0.000
35	A	251	ALA	0	0.050	0.018	23.392	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	252	VAL	0	0.040	0.015	19.975	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	253	CYS	0	-0.051	0.001	18.866	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	254	THR	0	-0.034	-0.008	18.515	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	255	HIS	0	-0.021	-0.015	19.059	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	256	ALA	0	0.052	0.014	15.822	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	257	ARG	1	0.830	0.895	15.072	0.129	0.129	0.000	0.000	0.000	0.000
42	A	258	SER	0	0.002	-0.008	15.677	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	259	LEU	0	-0.048	-0.010	11.207	-0.094	-0.094	0.000	0.000	0.000	0.000
44	A	260	TRP	0	-0.003	-0.024	9.029	0.107	0.107	0.000	0.000	0.000	0.000
45	A	261	ARG	1	0.806	0.873	2.078	-18.238	-22.344	11.668	-3.777	-3.785	0.029
46	A	262	LEU	0	0.016	0.025	3.721	0.345	0.741	0.002	-0.128	-0.270	0.000
47	A	263	GLU	-1	-0.797	-0.885	1.984	-7.497	-8.249	6.293	-3.018	-2.522	-0.034
48	A	264	PRO	0	0.020	0.000	3.382	0.609	0.900	0.009	-0.100	-0.200	0.000
49	A	265	LEU	0	-0.023	0.013	6.317	0.298	0.298	0.000	0.000	0.000	0.000
50	A	275	ARG	1	0.842	0.870	9.934	0.205	0.205	0.000	0.000	0.000	0.000
51	A	276	TRP	0	-0.006	-0.013	11.949	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	277	GLY	0	-0.011	-0.005	14.477	0.042	0.042	0.000	0.000	0.000	0.000
53	A	278	GLN	0	-0.025	-0.009	8.680	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	279	PRO	0	-0.008	0.006	11.732	-0.085	-0.085	0.000	0.000	0.000	0.000
55	A	280	LEU	0	-0.048	-0.030	7.166	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	281	ARG	1	0.936	0.974	7.383	0.268	0.268	0.000	0.000	0.000	0.000
57	A	282	ILE	0	0.010	-0.003	6.842	-0.484	-0.484	0.000	0.000	0.000	0.000
58	A	283	ARG	1	0.835	0.931	6.793	-0.090	-0.090	0.000	0.000	0.000	0.000
59	A	284	HIS	0	0.039	0.019	8.438	-0.151	-0.151	0.000	0.000	0.000	0.000
60	A	285	VAL	0	-0.055	-0.032	8.186	0.111	0.111	0.000	0.000	0.000	0.000
61	A	286	THR	0	-0.012	-0.028	10.539	0.110	0.110	0.000	0.000	0.000	0.000
62	A	287	THR	0	0.011	-0.016	14.212	0.047	0.047	0.000	0.000	0.000	0.000
63	A	288	GLY	0	-0.045	-0.017	11.291	0.046	0.046	0.000	0.000	0.000	0.000
64	A	289	ARG	1	0.796	0.899	12.185	0.073	0.073	0.000	0.000	0.000	0.000
65	A	290	TYR	0	-0.043	-0.053	7.614	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	291	LEU	0	0.003	0.008	11.724	0.054	0.054	0.000	0.000	0.000	0.000
67	A	292	ALA	0	-0.014	-0.020	13.672	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	293	LEU	0	-0.015	0.009	16.532	0.003	0.003	0.000	0.000	0.000	0.000
69	A	294	THR	0	-0.040	-0.032	19.791	0.020	0.020	0.000	0.000	0.000	0.000
70	A	295	GLU	-1	-0.785	-0.892	22.597	-0.102	-0.102	0.000	0.000	0.000	0.000
71	A	296	ASP	-1	-0.887	-0.933	26.219	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	297	GLN	0	-0.059	-0.037	24.526	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	298	GLY	0	0.015	0.022	23.917	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	299	LEU	0	-0.064	-0.021	16.939	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	300	VAL	0	0.000	0.008	19.263	0.011	0.011	0.000	0.000	0.000	0.000
76	A	301	VAL	0	0.003	0.006	14.399	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	302	VAL	0	0.027	0.008	15.834	0.039	0.039	0.000	0.000	0.000	0.000
78	A	303	ASP	-1	-0.765	-0.853	15.288	0.000	0.000	0.000	0.000	0.000	0.000
79	A	304	ALA	0	0.072	0.022	13.272	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	305	CYS	0	-0.029	-0.010	14.656	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	306	LYS	1	0.925	0.955	17.529	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	307	ALA	0	-0.006	0.021	13.107	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	308	HIS	0	0.066	0.034	14.407	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	309	THR	0	0.033	0.003	14.497	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	310	LYS	1	0.839	0.914	15.900	0.072	0.072	0.000	0.000	0.000	0.000
86	A	311	ALA	0	0.021	0.011	17.404	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	312	THR	0	-0.041	-0.034	12.383	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	313	SER	0	-0.006	0.019	12.114	-0.112	-0.112	0.000	0.000	0.000	0.000
89	A	314	PHE	0	0.020	0.002	11.848	0.055	0.055	0.000	0.000	0.000	0.000
90	A	315	CYS	0	-0.011	0.004	12.192	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	316	PHE	0	0.033	0.020	8.368	0.020	0.020	0.000	0.000	0.000	0.000
92	A	317	ARG	1	0.860	0.919	13.942	0.279	0.279	0.000	0.000	0.000	0.000
93	A	318	VAL	0	0.060	0.023	17.447	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	319	SER	0	-0.046	-0.041	19.424	0.004	0.004	0.000	0.000	0.000	0.000
95	A	320	LYS	1	0.854	0.905	21.893	0.191	0.191	0.000	0.000	0.000	0.000
96	A	321	GLU	-1	-0.815	-0.881	24.199	-0.164	-0.164	0.000	0.000	0.000	0.000
97	A	322	LYS	1	0.858	0.952	22.959	0.180	0.180	0.000	0.000	0.000	0.000
98	A	338	GLU	-1	-0.803	-0.873	12.674	-0.264	-0.264	0.000	0.000	0.000	0.000
99	A	339	ILE	0	-0.029	-0.004	10.279	0.003	0.003	0.000	0.000	0.000	0.000
100	A	340	LYS	1	0.828	0.895	10.948	0.262	0.262	0.000	0.000	0.000	0.000
101	A	341	TYR	0	-0.005	-0.038	5.213	-0.079	-0.079	0.000	0.000	0.000	0.000
102	A	342	GLY	0	-0.008	0.010	11.801	0.071	0.071	0.000	0.000	0.000	0.000
103	A	343	GLU	-1	-0.815	-0.885	15.226	-0.257	-0.257	0.000	0.000	0.000	0.000
104	A	344	SER	0	-0.025	-0.025	13.541	0.039	0.039	0.000	0.000	0.000	0.000
105	A	345	LEU	0	0.013	0.018	14.991	-0.055	-0.055	0.000	0.000	0.000	0.000
106	A	346	CYS	0	-0.056	-0.033	13.359	0.000	0.000	0.000	0.000	0.000	0.000
107	A	347	PHE	0	0.029	0.026	15.623	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	348	VAL	0	-0.013	-0.009	13.459	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	349	GLN	0	0.036	0.030	15.958	0.067	0.067	0.000	0.000	0.000	0.000
110	A	350	HIS	0	0.031	0.028	15.923	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	351	VAL	0	-0.035	-0.033	14.851	0.029	0.029	0.000	0.000	0.000	0.000
112	A	352	ALA	0	-0.039	-0.023	17.794	0.025	0.025	0.000	0.000	0.000	0.000
113	A	353	SER	0	0.001	-0.018	20.349	0.018	0.018	0.000	0.000	0.000	0.000
114	A	354	GLY	0	-0.009	0.007	21.151	0.011	0.011	0.000	0.000	0.000	0.000
115	A	355	LEU	0	-0.026	-0.007	21.751	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	356	TRP	0	0.017	0.009	19.326	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	357	LEU	0	-0.027	-0.015	15.503	0.018	0.018	0.000	0.000	0.000	0.000
118	A	358	THR	0	-0.070	-0.062	19.551	0.004	0.004	0.000	0.000	0.000	0.000
119	A	359	TYR	0	-0.052	-0.066	22.464	0.020	0.020	0.000	0.000	0.000	0.000
120	A	373	LYS	1	0.822	0.911	23.947	0.146	0.146	0.000	0.000	0.000	0.000
121	A	374	LYS	1	0.838	0.907	25.105	0.203	0.203	0.000	0.000	0.000	0.000
122	A	375	LYS	1	0.885	0.941	22.847	0.147	0.147	0.000	0.000	0.000	0.000
123	A	376	ALA	0	0.003	0.012	19.629	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	377	ILE	0	-0.031	-0.034	21.670	0.017	0.017	0.000	0.000	0.000	0.000
125	A	378	LEU	0	0.009	0.002	18.468	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	379	HIS	0	0.036	0.018	22.368	0.017	0.017	0.000	0.000	0.000	0.000
127	A	380	GLN	0	0.067	0.020	24.712	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	381	GLU	-1	-0.887	-0.927	27.159	-0.168	-0.168	0.000	0.000	0.000	0.000
129	A	382	GLY	0	0.002	-0.005	25.595	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	383	HIS	1	0.837	0.915	25.602	0.181	0.181	0.000	0.000	0.000	0.000
131	A	384	MET	0	0.066	0.029	25.606	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	385	ASP	-1	-0.790	-0.860	24.278	-0.205	-0.205	0.000	0.000	0.000	0.000
133	A	386	ASP	-1	-0.741	-0.843	21.229	-0.237	-0.237	0.000	0.000	0.000	0.000
134	A	387	ALA	0	-0.042	-0.005	18.647	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	388	LEU	0	-0.010	-0.018	15.042	0.009	0.009	0.000	0.000	0.000	0.000
136	A	389	PHE	0	0.048	0.037	15.150	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	390	LEU	0	-0.005	0.005	8.694	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	391	THR	0	0.003	-0.014	11.467	0.062	0.062	0.000	0.000	0.000	0.000
139	A	392	ARG	1	0.830	0.906	8.277	0.675	0.675	0.000	0.000	0.000	0.000
140	A	393	CYS	0	-0.023	0.022	10.640	0.086	0.086	0.000	0.000	0.000	0.000
141	A	394	GLN	0	0.077	0.020	12.445	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	395	GLN	0	-0.010	-0.015	12.655	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	396	GLU	-1	-0.744	-0.826	13.697	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	397	GLU	-1	-0.691	-0.831	14.481	-0.281	-0.281	0.000	0.000	0.000	0.000
145	A	398	SER	0	-0.053	-0.033	9.861	0.022	0.022	0.000	0.000	0.000	0.000
146	A	399	GLN	0	0.001	0.003	11.957	0.067	0.067	0.000	0.000	0.000	0.000
147	A	400	ALA	0	0.079	0.041	14.007	0.050	0.050	0.000	0.000	0.000	0.000
148	A	401	ALA	0	0.019	0.011	12.551	0.025	0.025	0.000	0.000	0.000	0.000
149	A	402	ARG	1	0.914	0.941	8.572	-0.232	-0.232	0.000	0.000	0.000	0.000
150	A	403	MET	0	-0.011	0.009	12.571	0.062	0.062	0.000	0.000	0.000	0.000
151	A	404	ILE	0	0.047	0.029	16.254	0.005	0.005	0.000	0.000	0.000	0.000
152	A	405	HIS	0	0.012	0.019	11.686	0.073	0.073	0.000	0.000	0.000	0.000
153	A	406	SER	0	-0.009	-0.006	15.385	0.020	0.020	0.000	0.000	0.000	0.000
154	A	407	THR	0	0.009	0.009	16.727	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	408	ALA	0	0.037	0.018	18.585	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	409	GLY	0	-0.020	-0.003	18.604	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	410	LEU	0	-0.021	-0.008	19.627	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	411	TYR	0	0.046	-0.006	22.154	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	412	ASN	0	-0.012	-0.014	22.351	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	413	GLN	0	-0.085	-0.032	22.467	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	414	PHE	0	0.040	0.008	25.191	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	415	ILE	0	0.029	0.009	27.160	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	416	LYS	1	0.959	0.979	25.895	-0.103	-0.103	0.000	0.000	0.000	0.000
164	A	417	GLY	0	-0.015	0.007	29.597	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	418	LEU	0	0.030	0.018	31.381	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	419	ASP	-1	-0.794	-0.871	32.365	0.038	0.038	0.000	0.000	0.000	0.000
167	A	420	SER	0	-0.102	-0.062	32.346	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	421	PHE	0	-0.037	-0.022	34.961	0.000	0.000	0.000	0.000	0.000	0.000
169	A	422	SER	0	0.033	0.034	37.618	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	423	GLY	0	0.011	0.008	39.370	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	424	LYS	1	0.816	0.904	38.189	-0.054	-0.054	0.000	0.000	0.000	0.000
172	A	425	PRO	0	0.010	0.017	42.116	0.004	0.004	0.000	0.000	0.000	0.000
173	A	435	ALA	0	-0.001	-0.015	30.517	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	436	LEU	0	0.024	0.021	29.860	0.008	0.008	0.000	0.000	0.000	0.000
175	A	437	PRO	0	0.001	0.016	26.170	0.001	0.001	0.000	0.000	0.000	0.000
176	A	438	ILE	0	0.027	-0.005	28.028	0.006	0.006	0.000	0.000	0.000	0.000
177	A	439	GLU	-1	-0.885	-0.930	28.151	0.159	0.159	0.000	0.000	0.000	0.000
178	A	440	ALA	0	0.014	0.001	23.852	0.002	0.002	0.000	0.000	0.000	0.000
179	A	441	VAL	0	-0.036	-0.019	25.279	0.004	0.004	0.000	0.000	0.000	0.000
180	A	442	ILE	0	0.048	0.025	27.206	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	443	LEU	0	0.026	0.009	25.331	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	444	SER	0	-0.034	-0.006	22.885	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	445	LEU	0	-0.007	-0.016	24.546	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	446	GLN	0	-0.039	-0.021	27.683	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	447	ASP	-1	-0.950	-0.961	22.187	0.159	0.159	0.000	0.000	0.000	0.000
186	A	448	LEU	0	-0.032	-0.030	21.365	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	449	ILE	0	-0.028	-0.010	25.133	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	450	GLY	0	0.056	0.042	27.646	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	451	TYR	0	-0.089	-0.058	18.732	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	452	PHE	0	-0.049	-0.043	23.261	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	453	GLU	-1	-0.860	-0.912	27.390	0.048	0.048	0.000	0.000	0.000	0.000
192	A	454	PRO	0	-0.055	-0.026	29.564	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	455	PRO	0	-0.037	-0.019	29.996	0.000	0.000	0.000	0.000	0.000	0.000
194	A	464	LYS	1	0.982	0.984	32.021	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	465	GLN	0	0.090	0.025	31.397	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	466	SER	0	0.010	-0.005	27.090	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	467	LYS	1	0.989	1.000	26.656	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	468	LEU	0	0.049	0.023	27.647	0.002	0.002	0.000	0.000	0.000	0.000
199	A	469	ARG	1	0.904	0.957	26.883	0.054	0.054	0.000	0.000	0.000	0.000
200	A	470	SER	0	-0.036	-0.026	22.564	0.001	0.001	0.000	0.000	0.000	0.000
201	A	471	LEU	0	0.001	0.009	24.000	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	472	ARG	1	0.990	0.992	25.914	0.034	0.034	0.000	0.000	0.000	0.000
203	A	473	ASN	0	-0.079	-0.042	20.332	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	474	ARG	1	0.815	0.902	20.220	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	475	GLN	0	-0.004	0.002	22.553	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	476	SER	0	0.025	0.016	24.549	0.000	0.000	0.000	0.000	0.000	0.000
207	A	477	LEU	0	-0.067	-0.039	18.297	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	478	PHE	0	0.028	0.003	19.582	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	479	GLN	0	-0.055	-0.028	22.474	0.000	0.000	0.000	0.000	0.000	0.000
210	A	480	GLU	-1	-0.853	-0.914	22.691	-0.079	-0.079	0.000	0.000	0.000	0.000
211	A	481	GLU	-1	-0.815	-0.861	17.938	-0.107	-0.107	0.000	0.000	0.000	0.000
212	A	482	GLY	0	0.049	0.016	21.731	0.013	0.013	0.000	0.000	0.000	0.000
213	A	483	MET	0	-0.053	-0.024	21.104	0.019	0.019	0.000	0.000	0.000	0.000
214	A	484	LEU	0	0.017	0.013	24.886	0.008	0.008	0.000	0.000	0.000	0.000
215	A	485	SER	0	0.036	0.011	27.562	0.005	0.005	0.000	0.000	0.000	0.000
216	A	486	LEU	0	-0.029	-0.001	23.026	0.005	0.005	0.000	0.000	0.000	0.000
217	A	487	VAL	0	0.048	0.017	26.818	0.007	0.007	0.000	0.000	0.000	0.000
218	A	488	LEU	0	0.021	0.018	29.043	0.003	0.003	0.000	0.000	0.000	0.000
219	A	489	ASN	0	-0.008	-0.009	29.624	0.002	0.002	0.000	0.000	0.000	0.000
220	A	490	CYS	0	-0.069	-0.019	28.696	0.006	0.006	0.000	0.000	0.000	0.000
221	A	491	ILE	0	-0.007	-0.005	31.522	0.001	0.001	0.000	0.000	0.000	0.000
222	A	492	ASP	-1	-0.861	-0.941	34.634	0.022	0.022	0.000	0.000	0.000	0.000
223	A	493	ARG	1	0.727	0.817	31.990	-0.039	-0.039	0.000	0.000	0.000	0.000
224	A	494	LEU	0	-0.030	-0.010	33.677	0.002	0.002	0.000	0.000	0.000	0.000
225	A	495	ASN	0	-0.005	-0.011	37.343	0.002	0.002	0.000	0.000	0.000	0.000
226	A	496	VAL	0	-0.058	-0.006	39.203	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	497	TYR	0	-0.061	-0.019	39.079	0.000	0.000	0.000	0.000	0.000	0.000
228	A	498	THR	0	0.006	-0.019	43.013	0.001	0.001	0.000	0.000	0.000	0.000
229	A	499	THR	0	-0.030	-0.026	45.155	0.000	0.000	0.000	0.000	0.000	0.000
230	A	500	ALA	0	0.053	0.028	42.645	0.001	0.001	0.000	0.000	0.000	0.000
231	A	501	ALA	0	0.026	0.007	43.671	0.002	0.002	0.000	0.000	0.000	0.000
232	A	502	HIS	0	0.033	0.041	45.830	0.001	0.001	0.000	0.000	0.000	0.000
233	A	503	PHE	0	0.026	-0.007	36.047	0.001	0.001	0.000	0.000	0.000	0.000
234	A	504	ALA	0	0.008	-0.006	41.660	0.002	0.002	0.000	0.000	0.000	0.000
235	A	505	GLU	-1	-0.879	-0.921	43.244	0.035	0.035	0.000	0.000	0.000	0.000
236	A	506	TYR	0	-0.117	-0.065	40.998	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	507	ALA	0	-0.027	0.005	37.765	0.004	0.004	0.000	0.000	0.000	0.000
238	A	508	GLY	0	0.005	-0.003	38.192	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	509	GLU	-1	-0.911	-0.976	39.903	0.053	0.053	0.000	0.000	0.000	0.000
240	A	510	GLU	-1	-0.929	-0.959	36.822	0.090	0.090	0.000	0.000	0.000	0.000
241	A	511	ALA	0	-0.039	-0.023	35.867	0.003	0.003	0.000	0.000	0.000	0.000
242	A	512	ALA	0	-0.036	-0.021	37.212	0.000	0.000	0.000	0.000	0.000	0.000
243	A	513	GLU	-1	-0.938	-0.961	39.329	0.066	0.066	0.000	0.000	0.000	0.000
244	A	514	SER	0	0.006	-0.006	34.870	0.001	0.001	0.000	0.000	0.000	0.000
245	A	515	TRP	0	-0.063	-0.013	36.354	0.000	0.000	0.000	0.000	0.000	0.000
246	A	516	LYS	1	0.905	0.942	37.512	-0.044	-0.044	0.000	0.000	0.000	0.000
247	A	517	GLU	-1	-0.842	-0.929	34.339	0.081	0.081	0.000	0.000	0.000	0.000
248	A	518	ILE	0	0.034	0.014	31.494	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	519	VAL	0	0.036	0.015	33.534	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	520	ASN	0	-0.019	-0.005	35.851	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	521	LEU	0	0.002	0.004	31.406	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	522	LEU	0	0.015	0.007	29.380	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	523	TYR	0	0.029	0.013	32.145	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	524	GLU	-1	-0.806	-0.887	33.348	0.034	0.034	0.000	0.000	0.000	0.000
255	A	525	LEU	0	-0.024	0.012	26.004	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	526	LEU	0	-0.008	-0.006	29.924	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	527	ALA	0	0.005	0.003	31.617	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	528	SER	0	-0.027	-0.036	29.850	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	529	LEU	0	-0.017	-0.006	25.189	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	530	ILE	0	0.006	0.012	29.102	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	531	ARG	1	0.837	0.926	32.330	-0.033	-0.033	0.000	0.000	0.000	0.000
262	A	532	GLY	0	-0.099	-0.061	32.461	-0.006	-0.006	0.000	0.000	0.000	0.000

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