FMO DATABASE

FMODB ID: YZV32

Calculation Name: 2HZ6-A-Xray372

Preferred Name: Serine/threonine-protein kinase/endoribonuclease IRE1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2HZ6

Chain ID: A

ChEMBL ID: CHEMBL1163101

UniProt ID: O75460

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	268
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3654220.111402
FMO2-HF: Nuclear repulsion	3548325.527679
FMO2-HF: Total energy	-105894.583723
FMO2-MP2: Total energy	-106206.537498

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:29:PRO)

Summations of interaction energy for fragment #1(A:29:PRO)

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.
-6.664	-0.144	5.5	-3.711	-8.309	-0.012

Interaction energy analysis for fragmet #1(A:29:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.025

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	31	THR	0	-0.026	-0.014	2.706	-1.032	1.923	0.060	-1.345	-1.671	0.004
4	A	32	LEU	0	-0.061	-0.022	2.638	-0.055	1.009	0.467	-0.458	-1.073	0.000
5	A	33	LEU	0	-0.021	0.008	4.930	-0.517	-0.541	-0.001	-0.004	0.030	0.000
6	A	34	PHE	0	-0.015	-0.007	4.515	0.102	0.226	-0.001	-0.009	-0.114	0.000
7	A	35	VAL	0	0.007	-0.001	9.788	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	36	SER	0	0.047	0.043	13.314	0.054	0.054	0.000	0.000	0.000	0.000
9	A	37	THR	0	-0.006	-0.013	15.826	0.001	0.001	0.000	0.000	0.000	0.000
10	A	38	LEU	0	0.054	0.008	19.010	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	39	ASP	-1	-0.834	-0.882	20.859	0.062	0.062	0.000	0.000	0.000	0.000
12	A	40	GLY	0	0.026	0.026	19.845	0.009	0.009	0.000	0.000	0.000	0.000
13	A	41	SER	0	-0.125	-0.071	16.999	0.013	0.013	0.000	0.000	0.000	0.000
14	A	42	LEU	0	0.007	0.025	10.524	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	43	HIS	0	0.008	-0.003	11.845	0.118	0.118	0.000	0.000	0.000	0.000
16	A	44	ALA	0	0.041	0.049	6.554	-0.105	-0.105	0.000	0.000	0.000	0.000
17	A	45	VAL	0	-0.002	-0.006	8.278	0.195	0.195	0.000	0.000	0.000	0.000
18	A	46	SER	0	-0.020	0.005	8.126	-0.092	-0.092	0.000	0.000	0.000	0.000
19	A	47	LYS	1	0.869	0.938	6.493	0.926	0.926	0.000	0.000	0.000	0.000
20	A	48	ARG	1	0.887	0.935	10.132	0.004	0.004	0.000	0.000	0.000	0.000
21	A	49	THR	0	0.020	-0.020	12.310	0.001	0.001	0.000	0.000	0.000	0.000
22	A	50	GLY	0	0.124	0.049	12.439	-0.041	-0.041	0.000	0.000	0.000	0.000
23	A	51	SER	0	-0.044	-0.024	13.152	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	52	ILE	0	0.011	0.008	11.297	0.076	0.076	0.000	0.000	0.000	0.000
25	A	53	LYS	1	0.835	0.932	7.505	-1.387	-1.387	0.000	0.000	0.000	0.000
26	A	54	TRP	0	0.074	0.015	5.801	-0.194	-0.194	0.000	0.000	0.000	0.000
27	A	55	THR	0	-0.008	-0.015	10.682	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	56	LEU	0	-0.016	0.002	11.367	0.022	0.022	0.000	0.000	0.000	0.000
29	A	57	LYS	1	0.786	0.882	14.126	-0.118	-0.118	0.000	0.000	0.000	0.000
30	A	58	GLU	-1	-0.820	-0.893	16.571	0.048	0.048	0.000	0.000	0.000	0.000
31	A	59	ASP	-1	-0.881	-0.932	19.444	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	60	PRO	0	-0.014	-0.003	21.057	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	61	VAL	0	-0.005	-0.005	20.201	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	62	LEU	0	0.006	0.021	22.799	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	63	GLN	0	-0.002	-0.013	26.593	0.004	0.004	0.000	0.000	0.000	0.000
36	A	64	VAL	0	-0.031	-0.014	29.504	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	65	PRO	0	0.037	0.047	32.582	0.004	0.004	0.000	0.000	0.000	0.000
38	A	66	THR	0	-0.037	-0.043	35.197	0.002	0.002	0.000	0.000	0.000	0.000
39	A	67	HIS	0	-0.031	-0.011	36.818	0.000	0.000	0.000	0.000	0.000	0.000
40	A	68	VAL	0	0.023	0.027	41.239	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	69	GLU	-1	-1.006	-0.998	43.482	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	70	GLU	-1	-0.924	-0.965	39.784	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	71	PRO	0	-0.038	-0.003	39.212	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	72	ALA	0	0.017	-0.019	38.640	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	73	PHE	0	-0.037	-0.032	35.481	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	74	LEU	0	-0.053	-0.028	34.104	0.002	0.002	0.000	0.000	0.000	0.000
47	A	75	PRO	0	0.029	0.007	29.013	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	76	ASP	-1	-0.719	-0.888	27.024	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	77	PRO	0	-0.031	-0.041	24.271	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	78	ASN	0	-0.005	-0.011	22.030	0.000	0.000	0.000	0.000	0.000	0.000
51	A	79	ASP	-1	-0.811	-0.879	22.470	-0.143	-0.143	0.000	0.000	0.000	0.000
52	A	80	GLY	0	-0.002	0.008	23.758	0.002	0.002	0.000	0.000	0.000	0.000
53	A	81	SER	0	-0.059	-0.045	26.675	0.008	0.008	0.000	0.000	0.000	0.000
54	A	82	LEU	0	-0.016	-0.005	29.241	0.007	0.007	0.000	0.000	0.000	0.000
55	A	83	TYR	0	-0.005	-0.012	30.348	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	84	THR	0	-0.003	0.013	35.609	0.002	0.002	0.000	0.000	0.000	0.000
57	A	85	LEU	0	0.057	0.010	39.074	0.000	0.000	0.000	0.000	0.000	0.000
58	A	86	GLY	0	0.006	0.020	41.815	0.001	0.001	0.000	0.000	0.000	0.000
59	A	87	SER	0	0.002	-0.015	41.588	0.001	0.001	0.000	0.000	0.000	0.000
60	A	88	LYS	1	0.816	0.916	40.624	0.047	0.047	0.000	0.000	0.000	0.000
61	A	89	ASN	0	0.034	-0.009	42.794	0.000	0.000	0.000	0.000	0.000	0.000
62	A	90	ASN	0	-0.046	-0.012	46.589	0.000	0.000	0.000	0.000	0.000	0.000
63	A	91	GLH	0	0.011	0.007	45.008	0.001	0.001	0.000	0.000	0.000	0.000
64	A	92	GLY	0	0.026	0.035	44.594	0.001	0.001	0.000	0.000	0.000	0.000
65	A	93	LEU	0	0.023	0.021	36.826	0.000	0.000	0.000	0.000	0.000	0.000
66	A	94	THR	0	0.017	0.010	39.524	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	95	LYS	1	0.901	0.941	29.705	0.092	0.092	0.000	0.000	0.000	0.000
68	A	96	LEU	0	-0.062	-0.024	35.545	0.000	0.000	0.000	0.000	0.000	0.000
69	A	97	PRO	0	-0.011	-0.022	35.140	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	98	PHE	0	0.009	0.022	32.645	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	99	THR	0	-0.022	-0.037	27.376	0.007	0.007	0.000	0.000	0.000	0.000
72	A	100	ILE	0	-0.003	0.000	27.606	0.005	0.005	0.000	0.000	0.000	0.000
73	A	101	PRO	0	0.050	0.011	24.643	0.006	0.006	0.000	0.000	0.000	0.000
74	A	102	GLU	-1	-0.826	-0.870	27.399	-0.112	-0.112	0.000	0.000	0.000	0.000
75	A	103	LEU	0	-0.032	-0.007	30.001	0.005	0.005	0.000	0.000	0.000	0.000
76	A	104	VAL	0	0.011	0.010	28.626	0.006	0.006	0.000	0.000	0.000	0.000
77	A	105	GLN	0	-0.101	-0.047	25.757	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	106	ALA	0	-0.046	-0.039	30.500	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	107	SER	0	-0.032	-0.006	34.182	0.008	0.008	0.000	0.000	0.000	0.000
80	A	108	PRO	0	-0.009	-0.021	35.458	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	109	CYS	0	-0.026	0.020	38.552	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	110	ARG	1	0.972	0.977	40.623	0.042	0.042	0.000	0.000	0.000	0.000
83	A	111	SER	0	0.004	-0.005	43.317	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	112	SER	0	-0.026	-0.022	45.372	0.002	0.002	0.000	0.000	0.000	0.000
85	A	113	ASP	-1	-0.765	-0.859	41.059	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	114	GLY	0	0.071	0.037	42.326	0.002	0.002	0.000	0.000	0.000	0.000
87	A	115	ILE	0	-0.121	-0.053	43.337	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	116	LEU	0	-0.026	-0.028	42.634	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	117	TYR	0	0.002	0.015	37.007	0.002	0.002	0.000	0.000	0.000	0.000
90	A	118	MET	0	-0.030	-0.016	36.609	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	119	GLY	0	0.066	0.030	32.738	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	120	LYS	1	0.801	0.878	28.074	0.056	0.056	0.000	0.000	0.000	0.000
93	A	121	LYS	1	0.849	0.920	21.834	0.153	0.153	0.000	0.000	0.000	0.000
94	A	122	GLN	0	-0.043	0.002	23.148	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	123	ASP	-1	-0.781	-0.878	19.679	-0.166	-0.166	0.000	0.000	0.000	0.000
96	A	124	ILE	0	0.009	0.012	17.664	0.013	0.013	0.000	0.000	0.000	0.000
97	A	125	TRP	0	-0.012	-0.021	11.893	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	126	TYR	0	-0.063	-0.057	12.542	0.028	0.028	0.000	0.000	0.000	0.000
99	A	127	VAL	0	-0.019	-0.011	11.064	-0.070	-0.070	0.000	0.000	0.000	0.000
100	A	128	ILE	0	0.022	0.000	8.321	0.053	0.053	0.000	0.000	0.000	0.000
101	A	129	ASP	-1	-0.902	-0.935	7.357	0.482	0.482	0.000	0.000	0.000	0.000
102	A	130	LEU	0	-0.046	-0.009	2.287	-0.470	0.008	1.962	-0.604	-1.835	-0.003
103	A	153	LEU	0	-0.044	-0.031	6.533	0.141	0.141	0.000	0.000	0.000	0.000
104	A	154	LEU	0	-0.056	-0.026	3.060	-0.735	-0.350	0.054	-0.092	-0.348	0.000
105	A	155	TYR	0	0.036	0.008	6.454	0.226	0.226	0.000	0.000	0.000	0.000
106	A	156	LEU	0	-0.008	-0.005	8.749	-0.111	-0.111	0.000	0.000	0.000	0.000
107	A	157	GLY	0	0.068	0.041	10.338	0.088	0.088	0.000	0.000	0.000	0.000
108	A	158	ARG	1	0.824	0.927	13.951	0.046	0.046	0.000	0.000	0.000	0.000
109	A	159	THR	0	-0.024	-0.031	16.689	0.003	0.003	0.000	0.000	0.000	0.000
110	A	160	GLU	-1	-0.773	-0.851	20.366	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	161	TYR	0	0.016	0.004	21.664	0.004	0.004	0.000	0.000	0.000	0.000
112	A	162	THR	0	-0.027	-0.023	26.141	0.007	0.007	0.000	0.000	0.000	0.000
113	A	163	ILE	0	-0.014	0.003	29.643	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	164	THR	0	-0.043	-0.040	32.670	0.007	0.007	0.000	0.000	0.000	0.000
115	A	165	MET	0	-0.020	0.031	36.378	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	166	TYR	0	0.063	0.020	39.540	0.003	0.003	0.000	0.000	0.000	0.000
117	A	167	ASP	-1	-0.764	-0.870	42.930	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	168	THR	0	0.019	-0.002	46.595	0.001	0.001	0.000	0.000	0.000	0.000
119	A	169	LYS	1	0.808	0.896	48.949	0.029	0.029	0.000	0.000	0.000	0.000
120	A	170	THR	0	-0.003	0.009	48.572	0.001	0.001	0.000	0.000	0.000	0.000
121	A	171	ARG	1	0.860	0.905	48.621	0.022	0.022	0.000	0.000	0.000	0.000
122	A	172	GLU	-1	-0.820	-0.890	44.368	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	173	LEU	0	-0.039	-0.033	38.850	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	174	ARG	1	0.782	0.877	41.764	0.035	0.035	0.000	0.000	0.000	0.000
125	A	175	TRP	0	0.041	0.012	32.960	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	176	ASN	0	-0.004	-0.018	34.006	0.000	0.000	0.000	0.000	0.000	0.000
127	A	177	ALA	0	0.039	0.016	30.792	0.001	0.001	0.000	0.000	0.000	0.000
128	A	178	THR	0	-0.009	-0.023	26.857	0.000	0.000	0.000	0.000	0.000	0.000
129	A	179	TYR	0	-0.084	-0.044	21.584	0.012	0.012	0.000	0.000	0.000	0.000
130	A	180	PHE	0	0.058	0.027	20.463	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	181	ASP	-1	-0.832	-0.916	18.491	-0.191	-0.191	0.000	0.000	0.000	0.000
132	A	182	TYR	0	-0.018	-0.009	13.326	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	183	ALA	0	0.003	0.007	14.790	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	184	ALA	0	-0.032	-0.028	12.969	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	185	SER	0	-0.039	-0.024	12.590	0.039	0.039	0.000	0.000	0.000	0.000
136	A	186	LEU	0	0.029	-0.006	15.119	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	187	PRO	0	-0.047	0.001	16.788	-0.038	-0.038	0.000	0.000	0.000	0.000
138	A	188	GLU	-1	-0.935	-0.974	17.386	-0.286	-0.286	0.000	0.000	0.000	0.000
139	A	189	ASP	-1	-0.900	-0.951	18.172	-0.265	-0.265	0.000	0.000	0.000	0.000
140	A	190	ASP	-1	-0.799	-0.879	14.907	-0.486	-0.486	0.000	0.000	0.000	0.000
141	A	191	DVA	0	-0.036	-0.026	17.754	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	192	ASP	-1	-0.934	-0.977	13.081	-0.556	-0.556	0.000	0.000	0.000	0.000
143	A	193	TYR	0	-0.039	-0.033	11.619	-0.043	-0.043	0.000	0.000	0.000	0.000
144	A	194	LYS	1	0.825	0.891	15.722	0.257	0.257	0.000	0.000	0.000	0.000
145	A	195	MET	0	-0.023	0.018	12.348	0.044	0.044	0.000	0.000	0.000	0.000
146	A	196	SER	0	0.056	0.030	17.304	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	197	HIS	0	0.007	0.016	14.114	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	198	PHE	0	0.013	0.009	19.183	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	199	VAL	0	0.023	0.010	20.053	0.014	0.014	0.000	0.000	0.000	0.000
150	A	200	SER	0	0.024	0.033	22.777	0.000	0.000	0.000	0.000	0.000	0.000
151	A	201	ASN	0	0.003	0.014	25.163	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	202	GLY	0	-0.001	-0.002	27.226	0.005	0.005	0.000	0.000	0.000	0.000
153	A	203	ASP	-1	-0.786	-0.927	26.030	0.038	0.038	0.000	0.000	0.000	0.000
154	A	204	GLY	0	0.002	0.022	22.109	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	205	LEU	0	-0.035	0.010	21.324	0.014	0.014	0.000	0.000	0.000	0.000
156	A	206	VAL	0	-0.010	-0.017	17.200	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	207	VAL	0	-0.023	-0.020	20.534	0.019	0.019	0.000	0.000	0.000	0.000
158	A	208	THR	0	0.008	0.005	15.538	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	209	VAL	0	-0.046	-0.010	18.759	0.022	0.022	0.000	0.000	0.000	0.000
160	A	210	ASP	-1	-0.850	-0.925	19.339	-0.126	-0.126	0.000	0.000	0.000	0.000
161	A	211	SER	0	0.011	-0.001	19.734	0.015	0.015	0.000	0.000	0.000	0.000
162	A	212	GLU	-1	-0.926	-0.940	21.125	-0.156	-0.156	0.000	0.000	0.000	0.000
163	A	213	SER	0	-0.057	-0.060	23.283	0.012	0.012	0.000	0.000	0.000	0.000
164	A	214	GLY	0	0.053	0.039	24.518	0.001	0.001	0.000	0.000	0.000	0.000
165	A	215	ASP	-1	-0.837	-0.884	23.988	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	216	VAL	0	0.001	-0.017	22.403	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	217	LEU	0	-0.062	-0.041	16.318	0.010	0.010	0.000	0.000	0.000	0.000
168	A	218	TRP	0	-0.024	-0.016	13.063	0.035	0.035	0.000	0.000	0.000	0.000
169	A	219	ILE	0	-0.002	0.014	19.243	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	220	GLN	0	-0.058	-0.028	16.275	0.034	0.034	0.000	0.000	0.000	0.000
171	A	221	ASN	0	0.029	0.008	19.711	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	222	TYR	0	-0.056	-0.044	14.556	0.004	0.004	0.000	0.000	0.000	0.000
173	A	223	ALA	0	0.001	-0.006	19.792	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	224	SER	0	0.008	0.010	21.062	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	225	PRO	0	0.017	-0.002	21.117	0.002	0.002	0.000	0.000	0.000	0.000
176	A	226	VAL	0	-0.008	-0.002	17.169	0.000	0.000	0.000	0.000	0.000	0.000
177	A	227	VAL	0	-0.035	-0.022	19.127	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	228	ALA	0	0.010	0.008	17.008	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	229	PHE	0	0.042	0.018	13.689	0.030	0.030	0.000	0.000	0.000	0.000
180	A	230	TYR	0	-0.013	-0.010	10.552	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	231	VAL	0	0.045	0.016	8.113	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	232	TRP	0	0.012	0.012	2.349	-2.565	-1.027	2.959	-1.199	-3.298	-0.013
183	A	233	GLN	0	0.022	0.020	5.299	-0.626	-0.626	0.000	0.000	0.000	0.000
184	A	234	ARG	1	0.847	0.910	7.452	0.919	0.919	0.000	0.000	0.000	0.000
185	A	235	GLU	-1	-0.930	-0.961	5.290	-1.131	-1.131	0.000	0.000	0.000	0.000
186	A	236	GLY	0	0.065	0.018	5.935	0.362	0.362	0.000	0.000	0.000	0.000
187	A	237	LEU	0	-0.066	-0.030	7.259	-0.096	-0.096	0.000	0.000	0.000	0.000
188	A	238	ARG	1	0.849	0.936	9.190	0.652	0.652	0.000	0.000	0.000	0.000
189	A	239	LYS	1	0.944	0.977	11.750	0.198	0.198	0.000	0.000	0.000	0.000
190	A	240	VAL	0	-0.018	-0.011	12.678	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	241	MET	0	-0.007	0.004	15.454	0.040	0.040	0.000	0.000	0.000	0.000
192	A	242	HIS	0	-0.049	-0.025	18.632	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	243	ILE	0	-0.011	-0.012	20.515	0.007	0.007	0.000	0.000	0.000	0.000
194	A	244	ASN	0	-0.010	0.008	23.800	0.003	0.003	0.000	0.000	0.000	0.000
195	A	245	VAL	0	-0.035	-0.011	25.965	0.001	0.001	0.000	0.000	0.000	0.000
196	A	246	ALA	0	0.096	0.054	27.835	0.003	0.003	0.000	0.000	0.000	0.000
197	A	247	VAL	0	0.017	0.006	27.794	0.002	0.002	0.000	0.000	0.000	0.000
198	A	248	GLU	-1	-0.885	-0.936	29.795	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	249	THR	0	0.036	-0.014	31.362	0.002	0.002	0.000	0.000	0.000	0.000
200	A	250	LEU	0	-0.010	-0.001	24.236	0.000	0.000	0.000	0.000	0.000	0.000
201	A	251	ARG	1	0.892	0.953	28.571	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	252	TYR	0	-0.010	-0.017	30.225	0.004	0.004	0.000	0.000	0.000	0.000
203	A	253	LEU	0	-0.001	-0.001	29.264	0.001	0.001	0.000	0.000	0.000	0.000
204	A	254	THR	0	-0.011	-0.023	26.416	0.001	0.001	0.000	0.000	0.000	0.000
205	A	255	PHE	0	-0.041	-0.018	28.742	0.005	0.005	0.000	0.000	0.000	0.000
206	A	256	MET	0	0.020	0.015	32.140	0.002	0.002	0.000	0.000	0.000	0.000
207	A	257	SER	0	-0.053	-0.026	28.092	0.004	0.004	0.000	0.000	0.000	0.000
208	A	258	GLY	0	0.065	0.016	30.468	0.002	0.002	0.000	0.000	0.000	0.000
209	A	259	GLU	-1	-0.827	-0.866	31.171	0.027	0.027	0.000	0.000	0.000	0.000
210	A	260	VAL	0	-0.007	-0.015	33.362	0.001	0.001	0.000	0.000	0.000	0.000
211	A	261	GLY	0	0.044	0.033	31.167	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	262	ARG	1	0.770	0.857	31.994	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	263	ILE	0	-0.034	-0.026	34.570	0.001	0.001	0.000	0.000	0.000	0.000
214	A	264	THR	0	-0.042	-0.024	33.804	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	265	LYS	1	0.786	0.882	32.835	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	266	TRP	0	-0.008	-0.014	31.050	0.000	0.000	0.000	0.000	0.000	0.000
217	A	267	LYS	1	0.887	0.930	26.754	0.020	0.020	0.000	0.000	0.000	0.000
218	A	268	TYR	0	-0.031	0.001	25.698	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	269	PRO	0	0.004	0.019	26.826	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	270	PHE	0	0.084	0.020	25.991	0.009	0.009	0.000	0.000	0.000	0.000
221	A	271	PRO	0	-0.033	0.012	27.906	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	272	LYS	1	0.984	0.992	25.086	0.117	0.117	0.000	0.000	0.000	0.000
223	A	273	GLU	-1	-0.798	-0.899	23.170	-0.146	-0.146	0.000	0.000	0.000	0.000
224	A	274	THR	0	-0.005	-0.014	26.492	0.003	0.003	0.000	0.000	0.000	0.000
225	A	275	GLU	-1	-0.811	-0.883	29.880	-0.043	-0.043	0.000	0.000	0.000	0.000
226	A	276	ALA	0	-0.028	-0.012	28.467	0.005	0.005	0.000	0.000	0.000	0.000
227	A	277	LYS	1	0.856	0.887	25.306	0.131	0.131	0.000	0.000	0.000	0.000
228	A	278	SER	0	-0.093	-0.018	31.027	0.002	0.002	0.000	0.000	0.000	0.000
229	A	279	LYS	1	0.838	0.878	34.234	0.045	0.045	0.000	0.000	0.000	0.000
230	A	280	LEU	0	-0.046	0.005	31.182	0.004	0.004	0.000	0.000	0.000	0.000
231	A	281	THR	0	0.012	-0.006	34.949	0.000	0.000	0.000	0.000	0.000	0.000
232	A	282	PRO	0	-0.034	-0.010	34.144	0.001	0.001	0.000	0.000	0.000	0.000
233	A	283	THR	0	0.024	0.018	33.857	0.006	0.006	0.000	0.000	0.000	0.000
234	A	284	LEU	0	-0.025	-0.019	32.812	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	285	TYR	0	-0.024	-0.007	30.104	0.005	0.005	0.000	0.000	0.000	0.000
236	A	286	VAL	0	-0.001	-0.004	32.633	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	287	GLY	0	0.034	0.019	31.287	0.005	0.005	0.000	0.000	0.000	0.000
238	A	288	LYN	0	0.003	-0.014	31.846	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	289	TYR	0	-0.003	-0.011	25.871	0.003	0.003	0.000	0.000	0.000	0.000
240	A	290	SER	0	0.004	0.003	30.580	0.000	0.000	0.000	0.000	0.000	0.000
241	A	291	THR	0	-0.055	-0.029	32.324	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	292	SER	0	0.074	0.031	31.394	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	293	LEU	0	-0.036	-0.007	32.355	0.000	0.000	0.000	0.000	0.000	0.000
244	A	294	TYR	0	0.001	-0.019	28.256	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	295	ALA	0	-0.018	0.021	32.003	0.004	0.004	0.000	0.000	0.000	0.000
246	A	296	SER	0	0.051	0.001	26.861	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	297	PRO	0	-0.043	-0.008	28.148	0.007	0.007	0.000	0.000	0.000	0.000
248	A	298	SER	0	0.004	-0.031	28.712	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	299	MET	0	-0.044	0.026	28.285	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	300	VAL	0	0.000	-0.006	31.913	0.004	0.004	0.000	0.000	0.000	0.000
251	A	301	HIS	0	0.092	0.066	34.572	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	302	GLU	-1	-0.897	-0.965	36.557	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	303	GLY	0	-0.046	-0.013	39.844	0.003	0.003	0.000	0.000	0.000	0.000
254	A	304	VAL	0	0.020	0.014	36.245	0.003	0.003	0.000	0.000	0.000	0.000
255	A	305	ALA	0	-0.036	-0.016	39.517	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	306	VAL	0	0.016	0.003	38.423	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	307	VAL	0	-0.017	0.000	40.877	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	358	TYR	0	0.070	0.021	39.039	0.001	0.001	0.000	0.000	0.000	0.000
259	A	359	TRP	0	0.001	-0.015	39.724	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	360	LEU	0	-0.005	0.006	40.806	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	361	LEU	0	-0.028	-0.012	39.692	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	362	ILE	0	-0.030	-0.005	34.912	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	363	GLY	0	0.035	0.041	35.544	0.002	0.002	0.000	0.000	0.000	0.000
264	A	364	HIS	0	-0.004	-0.029	32.241	0.000	0.000	0.000	0.000	0.000	0.000
265	A	365	HIS	1	0.849	0.918	36.777	0.029	0.029	0.000	0.000	0.000	0.000
266	A	366	GLU	-1	-0.844	-0.899	37.854	-0.042	-0.042	0.000	0.000	0.000	0.000
267	A	367	THR	0	-0.039	-0.028	35.699	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	368	PRO	0	-0.041	-0.012	36.435	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:29:PRO)