FMO DATABASE

FMODB ID: V5QM1

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	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	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3651215.013235
FMO2-HF: Nuclear repulsion	3545318.394648
FMO2-HF: Total energy	-105896.618587
FMO2-MP2: Total energy	-106208.305385

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.
-5.536	1.521	3.025	-3.229	-6.853	-0.01

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 : 0.028

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	-0.051	-0.026	2.614	-0.782	2.133	0.087	-1.367	-1.635	0.004
4	A	32	LEU	0	-0.054	-0.009	2.714	0.146	1.229	0.294	-0.410	-0.967	0.000
5	A	33	LEU	0	-0.012	0.007	5.032	-0.554	-0.579	-0.001	-0.004	0.031	0.000
6	A	34	PHE	0	-0.016	-0.023	4.547	0.116	0.244	-0.001	-0.009	-0.117	0.000
7	A	35	VAL	0	0.024	0.006	9.989	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	36	SER	0	0.039	0.031	13.550	0.055	0.055	0.000	0.000	0.000	0.000
9	A	37	THR	0	0.015	-0.022	16.011	0.001	0.001	0.000	0.000	0.000	0.000
10	A	38	LEU	0	0.045	0.017	19.300	0.000	0.000	0.000	0.000	0.000	0.000
11	A	39	ASP	-1	-0.815	-0.885	20.934	0.032	0.032	0.000	0.000	0.000	0.000
12	A	40	GLY	0	0.032	0.034	20.360	0.012	0.012	0.000	0.000	0.000	0.000
13	A	41	SER	0	-0.089	-0.049	17.175	0.013	0.013	0.000	0.000	0.000	0.000
14	A	42	LEU	0	-0.031	-0.001	10.916	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	43	HIS	0	0.019	0.009	12.318	0.099	0.099	0.000	0.000	0.000	0.000
16	A	44	ALA	0	0.012	0.035	6.627	-0.106	-0.106	0.000	0.000	0.000	0.000
17	A	45	VAL	0	-0.015	-0.008	8.565	0.216	0.216	0.000	0.000	0.000	0.000
18	A	46	SER	0	0.000	-0.005	8.100	-0.094	-0.094	0.000	0.000	0.000	0.000
19	A	47	LYS	1	0.868	0.925	6.118	1.285	1.285	0.000	0.000	0.000	0.000
20	A	48	ARG	1	0.850	0.916	10.064	0.099	0.099	0.000	0.000	0.000	0.000
21	A	49	THR	0	0.018	-0.006	12.323	0.019	0.019	0.000	0.000	0.000	0.000
22	A	50	GLY	0	0.071	0.028	12.931	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	51	SER	0	-0.019	-0.013	12.960	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	52	ILE	0	0.029	0.018	11.447	0.066	0.066	0.000	0.000	0.000	0.000
25	A	53	LYS	1	0.844	0.923	7.785	-1.249	-1.249	0.000	0.000	0.000	0.000
26	A	54	TRP	0	0.058	0.024	6.471	-0.075	-0.075	0.000	0.000	0.000	0.000
27	A	55	THR	0	-0.014	-0.026	11.013	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	56	LEU	0	0.033	0.035	11.647	0.016	0.016	0.000	0.000	0.000	0.000
29	A	57	LYS	1	0.751	0.845	14.290	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	58	GLU	-1	-0.812	-0.866	16.904	0.029	0.029	0.000	0.000	0.000	0.000
31	A	59	ASP	-1	-0.873	-0.938	19.825	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	60	PRO	0	-0.039	-0.018	21.552	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	61	VAL	0	-0.008	-0.003	20.481	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	62	LEU	0	-0.020	-0.014	23.115	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	63	GLN	0	-0.003	0.000	26.934	0.005	0.005	0.000	0.000	0.000	0.000
36	A	64	VAL	0	-0.014	-0.004	29.647	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	65	PRO	0	0.003	0.023	32.999	0.004	0.004	0.000	0.000	0.000	0.000
38	A	66	THR	0	0.000	-0.019	35.590	0.000	0.000	0.000	0.000	0.000	0.000
39	A	67	HIS	0	-0.015	-0.006	37.365	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	68	VAL	0	0.009	0.023	41.418	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	69	GLU	-1	-0.996	-0.995	43.619	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	70	GLU	-1	-0.905	-0.960	39.667	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	71	PRO	0	-0.001	0.004	39.483	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	72	ALA	0	0.009	-0.009	39.116	0.000	0.000	0.000	0.000	0.000	0.000
45	A	73	PHE	0	-0.044	-0.040	35.978	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	74	LEU	0	-0.022	-0.001	34.113	0.002	0.002	0.000	0.000	0.000	0.000
47	A	75	PRO	0	0.044	0.007	29.161	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	76	ASP	-1	-0.753	-0.873	27.058	-0.087	-0.087	0.000	0.000	0.000	0.000
49	A	77	PRO	0	-0.023	-0.023	24.497	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	78	ASN	0	0.017	0.014	22.254	0.000	0.000	0.000	0.000	0.000	0.000
51	A	79	ASP	-1	-0.838	-0.886	21.749	-0.149	-0.149	0.000	0.000	0.000	0.000
52	A	80	GLY	0	0.056	0.044	23.745	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	81	SER	0	-0.060	-0.054	26.490	0.008	0.008	0.000	0.000	0.000	0.000
54	A	82	LEU	0	-0.017	0.003	29.314	0.006	0.006	0.000	0.000	0.000	0.000
55	A	83	TYR	0	-0.010	-0.023	30.217	0.000	0.000	0.000	0.000	0.000	0.000
56	A	84	THR	0	-0.003	-0.001	35.699	0.002	0.002	0.000	0.000	0.000	0.000
57	A	85	LEU	0	0.022	-0.001	39.147	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	86	GLY	0	0.018	0.014	41.874	0.002	0.002	0.000	0.000	0.000	0.000
59	A	87	SER	0	0.009	0.009	42.140	0.001	0.001	0.000	0.000	0.000	0.000
60	A	88	LYS	1	0.818	0.924	40.516	0.049	0.049	0.000	0.000	0.000	0.000
61	A	89	ASN	0	0.046	-0.003	42.869	0.001	0.001	0.000	0.000	0.000	0.000
62	A	90	ASN	0	-0.038	-0.005	46.734	0.000	0.000	0.000	0.000	0.000	0.000
63	A	91	GLH	0	0.046	0.020	45.668	0.000	0.000	0.000	0.000	0.000	0.000
64	A	92	GLY	0	0.029	0.028	44.513	0.002	0.002	0.000	0.000	0.000	0.000
65	A	93	LEU	0	-0.010	-0.002	36.670	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	94	THR	0	0.002	0.011	39.722	0.000	0.000	0.000	0.000	0.000	0.000
67	A	95	LYS	1	0.890	0.933	29.636	0.098	0.098	0.000	0.000	0.000	0.000
68	A	96	LEU	0	-0.047	-0.027	35.489	0.003	0.003	0.000	0.000	0.000	0.000
69	A	97	PRO	0	-0.041	-0.039	34.772	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	98	PHE	0	0.008	0.017	32.461	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	99	THR	0	-0.016	-0.036	27.218	0.007	0.007	0.000	0.000	0.000	0.000
72	A	100	ILE	0	-0.019	-0.019	27.744	0.005	0.005	0.000	0.000	0.000	0.000
73	A	101	PRO	0	0.023	0.002	24.733	0.005	0.005	0.000	0.000	0.000	0.000
74	A	102	GLU	-1	-0.822	-0.875	27.287	-0.115	-0.115	0.000	0.000	0.000	0.000
75	A	103	LEU	0	-0.016	-0.008	30.205	0.005	0.005	0.000	0.000	0.000	0.000
76	A	104	VAL	0	-0.033	-0.009	28.678	0.006	0.006	0.000	0.000	0.000	0.000
77	A	105	GLN	0	-0.072	-0.041	25.957	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	106	ALA	0	0.008	0.013	30.836	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	107	SER	0	-0.046	-0.017	34.288	0.008	0.008	0.000	0.000	0.000	0.000
80	A	108	PRO	0	-0.004	-0.016	35.388	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	109	CYS	0	-0.038	0.010	38.551	0.000	0.000	0.000	0.000	0.000	0.000
82	A	110	ARG	1	0.951	0.962	40.661	0.041	0.041	0.000	0.000	0.000	0.000
83	A	111	SER	0	0.025	0.015	43.317	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	112	SER	0	-0.026	-0.021	45.312	0.002	0.002	0.000	0.000	0.000	0.000
85	A	113	ASP	-1	-0.772	-0.875	41.330	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	114	GLY	0	0.093	0.051	42.706	0.002	0.002	0.000	0.000	0.000	0.000
87	A	115	ILE	0	-0.124	-0.046	43.748	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	116	LEU	0	-0.012	-0.019	42.695	0.000	0.000	0.000	0.000	0.000	0.000
89	A	117	TYR	0	-0.015	0.007	37.621	0.001	0.001	0.000	0.000	0.000	0.000
90	A	118	MET	0	-0.012	-0.021	37.207	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	119	GLY	0	0.059	0.023	33.141	0.000	0.000	0.000	0.000	0.000	0.000
92	A	120	LYS	1	0.785	0.884	28.341	0.057	0.057	0.000	0.000	0.000	0.000
93	A	121	LYS	1	0.856	0.934	21.933	0.148	0.148	0.000	0.000	0.000	0.000
94	A	122	GLN	0	-0.082	-0.037	23.517	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	123	ASP	-1	-0.789	-0.879	19.900	-0.161	-0.161	0.000	0.000	0.000	0.000
96	A	124	ILE	0	0.020	0.023	18.091	0.008	0.008	0.000	0.000	0.000	0.000
97	A	125	TRP	0	-0.013	-0.018	11.921	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	126	TYR	0	-0.063	-0.048	12.688	0.024	0.024	0.000	0.000	0.000	0.000
99	A	127	VAL	0	0.003	-0.017	11.031	-0.069	-0.069	0.000	0.000	0.000	0.000
100	A	128	ILE	0	0.011	0.010	8.429	0.041	0.041	0.000	0.000	0.000	0.000
101	A	129	ASP	-1	-0.919	-0.945	7.449	0.513	0.513	0.000	0.000	0.000	0.000
102	A	130	LEU	0	-0.050	-0.019	2.451	-0.589	0.128	0.663	-0.291	-1.089	-0.002
103	A	153	LEU	0	-0.033	-0.033	7.114	0.099	0.099	0.000	0.000	0.000	0.000
104	A	154	LEU	0	-0.012	0.002	3.113	-0.597	-0.244	0.041	-0.082	-0.313	0.000
105	A	155	TYR	0	0.014	0.005	6.360	0.199	0.199	0.000	0.000	0.000	0.000
106	A	156	LEU	0	-0.027	-0.018	8.716	-0.156	-0.156	0.000	0.000	0.000	0.000
107	A	157	GLY	0	0.048	0.035	10.665	0.078	0.078	0.000	0.000	0.000	0.000
108	A	158	ARG	1	0.846	0.915	14.332	0.057	0.057	0.000	0.000	0.000	0.000
109	A	159	THR	0	-0.045	-0.027	16.992	0.008	0.008	0.000	0.000	0.000	0.000
110	A	160	GLU	-1	-0.761	-0.835	20.603	-0.057	-0.057	0.000	0.000	0.000	0.000
111	A	161	TYR	0	0.032	-0.003	21.934	0.001	0.001	0.000	0.000	0.000	0.000
112	A	162	THR	0	0.008	-0.012	26.581	0.006	0.006	0.000	0.000	0.000	0.000
113	A	163	ILE	0	-0.013	-0.007	29.983	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	164	THR	0	-0.033	-0.022	32.951	0.007	0.007	0.000	0.000	0.000	0.000
115	A	165	MET	0	-0.018	0.025	36.682	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	166	TYR	0	0.008	-0.001	39.812	0.003	0.003	0.000	0.000	0.000	0.000
117	A	167	ASP	-1	-0.728	-0.844	43.180	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	168	THR	0	0.009	-0.001	46.893	0.001	0.001	0.000	0.000	0.000	0.000
119	A	169	LYS	1	0.815	0.904	49.637	0.030	0.030	0.000	0.000	0.000	0.000
120	A	170	THR	0	-0.019	-0.020	49.224	0.001	0.001	0.000	0.000	0.000	0.000
121	A	171	ARG	1	0.856	0.894	49.075	0.022	0.022	0.000	0.000	0.000	0.000
122	A	172	GLU	-1	-0.806	-0.887	44.534	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	173	LEU	0	-0.045	-0.040	38.906	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	174	ARG	1	0.785	0.867	42.125	0.037	0.037	0.000	0.000	0.000	0.000
125	A	175	TRP	0	0.044	0.008	33.379	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	176	ASN	0	-0.031	-0.026	34.388	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	177	ALA	0	0.016	0.015	31.202	0.002	0.002	0.000	0.000	0.000	0.000
128	A	178	THR	0	0.010	0.014	26.734	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	179	TYR	0	-0.051	-0.034	21.717	0.009	0.009	0.000	0.000	0.000	0.000
130	A	180	PHE	0	0.029	0.010	20.709	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	181	ASP	-1	-0.788	-0.865	18.194	-0.210	-0.210	0.000	0.000	0.000	0.000
132	A	182	TYR	0	0.003	-0.011	13.508	0.007	0.007	0.000	0.000	0.000	0.000
133	A	183	ALA	0	-0.018	-0.008	14.826	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	184	ALA	0	-0.026	-0.017	13.041	-0.066	-0.066	0.000	0.000	0.000	0.000
135	A	185	SER	0	-0.032	-0.024	12.505	0.036	0.036	0.000	0.000	0.000	0.000
136	A	186	LEU	0	0.035	0.001	15.028	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	187	PRO	0	-0.041	-0.002	16.656	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	188	GLU	-1	-0.917	-0.964	17.782	-0.278	-0.278	0.000	0.000	0.000	0.000
139	A	189	ASP	-1	-0.909	-0.939	18.398	-0.268	-0.268	0.000	0.000	0.000	0.000
140	A	190	ASP	-1	-0.797	-0.897	14.877	-0.476	-0.476	0.000	0.000	0.000	0.000
141	A	191	DVA	0	-0.034	-0.019	17.237	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	192	ASP	-1	-0.896	-0.952	12.622	-0.587	-0.587	0.000	0.000	0.000	0.000
143	A	193	TYR	0	-0.016	-0.024	11.392	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	194	LYS	1	0.795	0.888	15.118	0.284	0.284	0.000	0.000	0.000	0.000
145	A	195	MET	0	-0.047	-0.010	12.554	0.037	0.037	0.000	0.000	0.000	0.000
146	A	196	SER	0	0.028	0.007	17.207	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	197	HIS	0	0.019	0.008	14.352	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	198	PHE	0	0.015	0.010	19.541	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	199	VAL	0	0.006	-0.007	20.192	0.008	0.008	0.000	0.000	0.000	0.000
150	A	200	SER	0	0.005	0.002	22.892	0.000	0.000	0.000	0.000	0.000	0.000
151	A	201	ASN	0	0.017	0.012	25.574	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	202	GLY	0	0.004	0.004	26.976	0.004	0.004	0.000	0.000	0.000	0.000
153	A	203	ASP	-1	-0.828	-0.908	26.426	0.022	0.022	0.000	0.000	0.000	0.000
154	A	204	GLY	0	0.022	0.024	22.430	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	205	LEU	0	-0.040	-0.007	21.369	0.006	0.006	0.000	0.000	0.000	0.000
156	A	206	VAL	0	-0.012	-0.012	17.545	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	207	VAL	0	-0.011	-0.005	20.905	0.019	0.019	0.000	0.000	0.000	0.000
158	A	208	THR	0	0.018	0.023	15.483	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	209	VAL	0	-0.023	-0.005	18.785	0.027	0.027	0.000	0.000	0.000	0.000
160	A	210	ASP	-1	-0.787	-0.898	19.318	-0.158	-0.158	0.000	0.000	0.000	0.000
161	A	211	SER	0	-0.008	0.010	19.631	0.019	0.019	0.000	0.000	0.000	0.000
162	A	212	GLU	-1	-0.847	-0.920	21.056	-0.170	-0.170	0.000	0.000	0.000	0.000
163	A	213	SER	0	-0.125	-0.081	23.397	0.010	0.010	0.000	0.000	0.000	0.000
164	A	214	GLY	0	0.055	0.024	24.078	0.003	0.003	0.000	0.000	0.000	0.000
165	A	215	ASP	-1	-0.814	-0.871	23.815	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	216	VAL	0	-0.007	-0.012	22.271	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	217	LEU	0	-0.048	-0.030	16.024	0.008	0.008	0.000	0.000	0.000	0.000
168	A	218	TRP	0	-0.032	-0.021	12.949	0.040	0.040	0.000	0.000	0.000	0.000
169	A	219	ILE	0	0.002	0.019	18.895	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	220	GLN	0	-0.063	-0.027	16.382	0.031	0.031	0.000	0.000	0.000	0.000
171	A	221	ASN	0	-0.015	-0.020	19.859	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	222	TYR	0	-0.018	-0.007	14.656	0.000	0.000	0.000	0.000	0.000	0.000
173	A	223	ALA	0	0.013	-0.006	20.138	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	224	SER	0	0.002	0.007	21.636	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	225	PRO	0	0.002	0.007	21.520	0.000	0.000	0.000	0.000	0.000	0.000
176	A	226	VAL	0	0.005	-0.003	17.492	0.001	0.001	0.000	0.000	0.000	0.000
177	A	227	VAL	0	-0.024	-0.007	19.226	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	228	ALA	0	0.014	0.012	17.122	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	229	PHE	0	0.023	0.017	13.530	0.026	0.026	0.000	0.000	0.000	0.000
180	A	230	TYR	0	-0.001	-0.020	10.799	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	231	VAL	0	0.018	0.007	7.690	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	232	TRP	0	0.023	0.023	2.635	-2.587	-0.701	1.942	-1.066	-2.763	-0.012
183	A	233	GLN	0	0.000	-0.008	5.395	-0.400	-0.400	0.000	0.000	0.000	0.000
184	A	234	ARG	1	0.835	0.893	7.269	0.909	0.909	0.000	0.000	0.000	0.000
185	A	235	GLU	-1	-0.913	-0.959	5.252	-0.995	-0.995	0.000	0.000	0.000	0.000
186	A	236	GLY	0	0.028	0.014	6.630	0.221	0.221	0.000	0.000	0.000	0.000
187	A	237	LEU	0	-0.040	-0.008	7.598	-0.148	-0.148	0.000	0.000	0.000	0.000
188	A	238	ARG	1	0.801	0.922	9.486	0.623	0.623	0.000	0.000	0.000	0.000
189	A	239	LYS	1	0.879	0.932	11.936	0.187	0.187	0.000	0.000	0.000	0.000
190	A	240	VAL	0	-0.027	-0.018	12.852	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	241	MET	0	0.004	0.008	15.658	0.042	0.042	0.000	0.000	0.000	0.000
192	A	242	HIS	0	-0.035	-0.025	18.939	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	243	ILE	0	-0.045	-0.023	20.789	0.008	0.008	0.000	0.000	0.000	0.000
194	A	244	ASN	0	-0.018	-0.009	24.179	0.005	0.005	0.000	0.000	0.000	0.000
195	A	245	VAL	0	-0.050	-0.024	25.981	0.001	0.001	0.000	0.000	0.000	0.000
196	A	246	ALA	0	0.078	0.040	28.367	0.004	0.004	0.000	0.000	0.000	0.000
197	A	247	VAL	0	-0.011	-0.006	28.114	0.000	0.000	0.000	0.000	0.000	0.000
198	A	248	GLU	-1	-0.880	-0.938	30.096	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	249	THR	0	0.037	-0.012	31.308	0.002	0.002	0.000	0.000	0.000	0.000
200	A	250	LEU	0	-0.020	0.005	24.304	0.001	0.001	0.000	0.000	0.000	0.000
201	A	251	ARG	1	0.884	0.934	28.768	0.001	0.001	0.000	0.000	0.000	0.000
202	A	252	TYR	0	-0.010	0.002	30.398	0.005	0.005	0.000	0.000	0.000	0.000
203	A	253	LEU	0	0.020	0.002	29.656	0.002	0.002	0.000	0.000	0.000	0.000
204	A	254	THR	0	-0.021	-0.021	26.730	0.000	0.000	0.000	0.000	0.000	0.000
205	A	255	PHE	0	-0.031	-0.013	28.973	0.005	0.005	0.000	0.000	0.000	0.000
206	A	256	MET	0	-0.002	-0.001	32.334	0.002	0.002	0.000	0.000	0.000	0.000
207	A	257	SER	0	-0.022	-0.016	28.281	0.003	0.003	0.000	0.000	0.000	0.000
208	A	258	GLY	0	0.028	0.007	30.572	0.003	0.003	0.000	0.000	0.000	0.000
209	A	259	GLU	-1	-0.826	-0.873	31.268	0.017	0.017	0.000	0.000	0.000	0.000
210	A	260	VAL	0	0.024	0.008	33.233	0.002	0.002	0.000	0.000	0.000	0.000
211	A	261	GLY	0	0.031	0.035	30.961	0.000	0.000	0.000	0.000	0.000	0.000
212	A	262	ARG	1	0.781	0.856	31.906	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	263	ILE	0	-0.016	-0.004	34.239	0.002	0.002	0.000	0.000	0.000	0.000
214	A	264	THR	0	-0.048	-0.053	33.657	0.000	0.000	0.000	0.000	0.000	0.000
215	A	265	LYS	1	0.786	0.886	33.104	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	266	TRP	0	-0.007	0.009	30.565	0.001	0.001	0.000	0.000	0.000	0.000
217	A	267	LYS	1	0.866	0.906	26.475	0.036	0.036	0.000	0.000	0.000	0.000
218	A	268	TYR	0	-0.011	0.007	25.852	0.002	0.002	0.000	0.000	0.000	0.000
219	A	269	PRO	0	0.016	0.028	26.400	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	270	PHE	0	0.039	0.016	26.121	0.009	0.009	0.000	0.000	0.000	0.000
221	A	271	PRO	0	-0.009	-0.001	28.169	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	272	LYS	1	0.920	0.956	24.776	0.124	0.124	0.000	0.000	0.000	0.000
223	A	273	GLU	-1	-0.771	-0.861	23.050	-0.161	-0.161	0.000	0.000	0.000	0.000
224	A	274	THR	0	0.001	-0.009	26.555	0.003	0.003	0.000	0.000	0.000	0.000
225	A	275	GLU	-1	-0.827	-0.891	29.857	-0.052	-0.052	0.000	0.000	0.000	0.000
226	A	276	ALA	0	-0.009	-0.011	28.597	0.006	0.006	0.000	0.000	0.000	0.000
227	A	277	LYS	1	0.848	0.893	25.117	0.144	0.144	0.000	0.000	0.000	0.000
228	A	278	SER	0	-0.048	-0.006	31.218	0.001	0.001	0.000	0.000	0.000	0.000
229	A	279	LYS	1	0.793	0.877	34.072	0.056	0.056	0.000	0.000	0.000	0.000
230	A	280	LEU	0	-0.031	0.005	31.371	0.005	0.005	0.000	0.000	0.000	0.000
231	A	281	THR	0	0.002	0.003	34.861	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	282	PRO	0	-0.007	-0.013	34.247	0.000	0.000	0.000	0.000	0.000	0.000
233	A	283	THR	0	0.005	0.015	33.987	0.006	0.006	0.000	0.000	0.000	0.000
234	A	284	LEU	0	-0.026	-0.007	33.081	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	285	TYR	0	-0.015	-0.007	30.442	0.005	0.005	0.000	0.000	0.000	0.000
236	A	286	VAL	0	0.005	-0.007	32.976	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	287	GLY	0	0.030	0.017	31.946	0.004	0.004	0.000	0.000	0.000	0.000
238	A	288	LYN	0	0.012	0.006	32.485	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	289	TYR	0	0.015	0.006	26.205	0.002	0.002	0.000	0.000	0.000	0.000
240	A	290	SER	0	0.018	0.009	30.676	0.000	0.000	0.000	0.000	0.000	0.000
241	A	291	THR	0	-0.048	-0.043	32.513	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	292	SER	0	0.027	0.025	31.382	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	293	LEU	0	-0.009	-0.008	32.631	0.000	0.000	0.000	0.000	0.000	0.000
244	A	294	TYR	0	-0.042	-0.022	28.588	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	295	ALA	0	0.003	-0.001	31.383	0.005	0.005	0.000	0.000	0.000	0.000
246	A	296	SER	0	0.018	0.002	27.090	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	297	PRO	0	-0.009	0.016	28.111	0.008	0.008	0.000	0.000	0.000	0.000
248	A	298	SER	0	0.000	-0.032	28.922	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	299	MET	0	-0.013	0.013	28.700	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	300	VAL	0	0.016	0.014	32.069	0.003	0.003	0.000	0.000	0.000	0.000
251	A	301	HIS	0	0.081	0.059	34.760	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	302	GLU	-1	-0.861	-0.955	36.883	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	303	GLY	0	-0.030	-0.009	40.302	0.002	0.002	0.000	0.000	0.000	0.000
254	A	304	VAL	0	-0.037	-0.003	36.343	0.003	0.003	0.000	0.000	0.000	0.000
255	A	305	ALA	0	-0.013	-0.007	39.617	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	306	VAL	0	0.010	-0.002	38.657	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	307	VAL	0	-0.034	-0.013	40.970	0.000	0.000	0.000	0.000	0.000	0.000
258	A	358	TYR	0	0.066	0.023	39.120	0.001	0.001	0.000	0.000	0.000	0.000
259	A	359	TRP	0	0.019	-0.014	39.968	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	360	LEU	0	-0.011	0.002	40.998	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	361	LEU	0	-0.030	-0.011	39.774	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	362	ILE	0	-0.043	-0.006	35.083	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	363	GLY	0	0.039	0.024	35.890	0.003	0.003	0.000	0.000	0.000	0.000
264	A	364	HIS	0	-0.015	-0.019	32.098	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	365	HIS	1	0.837	0.927	36.767	0.037	0.037	0.000	0.000	0.000	0.000
266	A	366	GLU	-1	-0.803	-0.880	38.012	-0.049	-0.049	0.000	0.000	0.000	0.000
267	A	367	THR	0	-0.039	-0.045	36.094	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	368	PRO	0	-0.060	-0.017	36.611	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)